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 2wkv_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EADEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.213 58.200 0.021 0.000 1.107 4 S CB 0.000 63.213 63.200 0.022 0.000 0.593 5 I N 4.166 124.747 120.570 0.018 0.000 2.378 5 I HA 0.688 4.857 4.170 -0.002 0.000 0.291 5 I C -0.146 175.975 176.117 0.008 0.000 0.992 5 I CA -0.824 60.483 61.300 0.011 0.000 1.154 5 I CB 1.841 39.846 38.000 0.008 0.000 1.315 5 I HN 0.463 nan 8.210 nan 0.000 0.448 6 V N 4.327 124.241 119.914 0.001 0.000 2.994 6 V HA 0.637 4.756 4.120 -0.002 0.000 0.318 6 V C -0.130 175.954 176.094 -0.016 0.000 1.085 6 V CA -0.836 61.462 62.300 -0.004 0.000 0.998 6 V CB 1.971 33.792 31.823 -0.003 0.000 1.063 6 V HN 0.484 nan 8.190 nan 0.000 0.447 7 I N 2.973 123.527 120.570 -0.026 0.000 2.282 7 I HA 0.404 4.573 4.170 -0.002 0.000 0.290 7 I C 1.540 177.628 176.117 -0.047 0.000 1.090 7 I CA -0.011 61.264 61.300 -0.041 0.000 1.231 7 I CB 1.143 39.109 38.000 -0.056 0.000 1.434 7 I HN 0.908 nan 8.210 nan 0.000 0.487 8 A N 4.832 127.632 122.820 -0.033 0.000 1.933 8 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 8 A C 1.071 178.634 177.584 -0.034 0.000 1.175 8 A CA 1.656 53.677 52.037 -0.027 0.000 0.628 8 A CB -0.148 18.844 19.000 -0.013 0.000 0.814 8 A HN 0.711 nan 8.150 nan 0.000 0.444 9 S N -3.942 111.737 115.700 -0.035 0.000 2.611 9 S HA 0.741 5.210 4.470 -0.002 0.000 0.268 9 S C -0.744 173.847 174.600 -0.015 0.000 1.156 9 S CA -0.187 57.998 58.200 -0.025 0.000 0.817 9 S CB 1.092 64.306 63.200 0.023 0.000 1.122 9 S HN 1.684 nan 8.310 nan 0.000 0.466 10 A N 0.118 122.962 122.820 0.041 0.000 2.587 10 A HA 1.066 5.385 4.320 -0.002 0.000 0.293 10 A C -0.631 177.109 177.584 0.260 0.000 1.087 10 A CA -0.524 51.574 52.037 0.103 0.000 0.692 10 A CB 1.114 20.128 19.000 0.023 0.000 1.291 10 A HN 2.433 nan 8.150 nan 0.000 0.407 11 A N 0.511 123.443 122.820 0.187 0.000 2.599 11 A HA 0.851 5.170 4.320 -0.002 0.000 0.294 11 A C -0.810 176.819 177.584 0.075 0.000 1.055 11 A CA -0.168 51.954 52.037 0.141 0.000 0.683 11 A CB 1.186 20.238 19.000 0.087 0.000 1.278 11 A HN 2.026 nan 8.150 nan 0.000 0.412 12 R N -0.316 120.209 120.500 0.042 0.000 2.668 12 R HA 0.763 5.102 4.340 -0.002 0.000 0.272 12 R C -0.233 176.063 176.300 -0.006 0.000 1.019 12 R CA -0.026 56.075 56.100 0.003 0.000 0.894 12 R CB 1.105 31.403 30.300 -0.002 0.000 1.228 12 R HN 0.980 nan 8.270 nan 0.000 0.460 13 T N -0.269 114.268 114.554 -0.029 0.000 2.766 13 T HA 0.505 4.854 4.350 -0.002 0.000 0.295 13 T C 0.855 175.578 174.700 0.038 0.000 1.024 13 T CA -0.302 61.798 62.100 -0.001 0.000 1.018 13 T CB 0.769 69.564 68.868 -0.123 0.000 1.002 13 T HN 0.787 nan 8.240 nan 0.000 0.532 14 A N 0.930 123.824 122.820 0.123 0.000 2.483 14 A HA 0.477 4.796 4.320 -0.002 0.000 0.238 14 A C 0.370 178.048 177.584 0.157 0.000 1.070 14 A CA -0.682 51.416 52.037 0.101 0.000 0.770 14 A CB -0.218 18.859 19.000 0.128 0.000 1.008 14 A HN 0.816 nan 8.150 nan 0.000 0.497 15 V N 2.171 122.114 119.914 0.048 0.000 2.530 15 V HA 0.487 4.606 4.120 -0.002 0.000 0.282 15 V C 1.148 177.277 176.094 0.058 0.000 1.048 15 V CA 0.366 62.704 62.300 0.063 0.000 0.997 15 V CB 0.941 32.753 31.823 -0.018 0.000 0.987 15 V HN 1.106 nan 8.190 nan 0.000 0.477 16 G N 3.127 111.982 108.800 0.092 0.000 2.434 16 G HA2 0.509 4.468 3.960 -0.002 0.000 0.330 16 G HA3 0.509 4.468 3.960 -0.002 0.000 0.330 16 G C -0.239 174.637 174.900 -0.040 0.000 1.155 16 G CA -0.376 44.661 45.100 -0.106 0.000 0.917 16 G HN 0.634 nan 8.290 nan 0.000 0.493 17 S N -0.588 115.084 115.700 -0.046 0.000 2.632 17 S HA 0.348 4.817 4.470 -0.002 0.000 0.271 17 S C -0.300 174.343 174.600 0.072 0.000 1.260 17 S CA -0.413 57.806 58.200 0.031 0.000 1.010 17 S CB 0.804 64.077 63.200 0.123 0.000 0.965 17 S HN 0.412 nan 8.310 nan 0.000 0.534 18 F N 3.565 123.475 119.950 -0.066 0.000 2.571 18 F HA 0.061 4.587 4.527 -0.002 0.000 0.390 18 F C 1.097 176.893 175.800 -0.006 0.000 1.043 18 F CA -0.170 57.809 58.000 -0.034 0.000 1.164 18 F CB -0.723 38.260 39.000 -0.027 0.000 1.049 18 F HN 0.627 nan 8.300 nan 0.000 0.552 19 N N 2.770 121.232 118.700 -0.397 0.000 2.725 19 N HA -0.201 4.538 4.740 -0.002 0.000 0.249 19 N C 0.475 175.901 175.510 -0.141 0.000 1.103 19 N CA 0.884 53.741 53.050 -0.321 0.000 0.707 19 N CB -1.349 36.886 38.487 -0.419 0.000 1.043 19 N HN 0.797 nan 8.380 nan 0.000 0.553 20 G N -0.030 108.711 108.800 -0.098 0.000 3.434 20 G HA2 0.549 4.509 3.960 -0.002 0.000 0.192 20 G HA3 0.549 4.509 3.960 -0.002 0.000 0.192 20 G C 1.178 175.989 174.900 -0.147 0.000 1.704 20 G CA 0.581 45.623 45.100 -0.097 0.000 0.936 20 G HN 0.287 nan 8.290 nan 0.000 0.623 21 A N -0.573 122.078 122.820 -0.282 0.000 1.940 21 A HA 0.084 4.403 4.320 -0.002 0.000 0.219 21 A C 1.601 179.007 177.584 -0.298 0.000 1.176 21 A CA 1.506 53.302 52.037 -0.402 0.000 0.631 21 A CB -0.485 18.081 19.000 -0.724 0.000 0.814 21 A HN 0.349 nan 8.150 nan 0.000 0.446 22 F N -0.860 119.073 119.950 -0.028 0.000 2.684 22 F HA 0.490 5.016 4.527 -0.001 0.000 0.298 22 F C 1.993 177.753 175.800 -0.066 0.000 1.120 22 F CA -0.801 57.162 58.000 -0.061 0.000 1.332 22 F CB -0.900 38.015 39.000 -0.141 0.000 0.986 22 F HN 0.213 nan 8.300 nan 0.000 0.524 23 A N 0.576 123.427 122.820 0.052 0.000 1.997 23 A HA -0.217 4.102 4.320 -0.002 0.000 0.221 23 A C 1.737 179.320 177.584 -0.002 0.000 1.172 23 A CA 1.961 53.985 52.037 -0.022 0.000 0.645 23 A CB -0.414 18.545 19.000 -0.068 0.000 0.813 23 A HN 0.407 nan 8.150 nan 0.000 0.454 24 N N -0.899 117.825 118.700 0.039 0.000 2.291 24 N HA 0.073 4.813 4.740 -0.002 0.000 0.244 24 N C -0.864 174.671 175.510 0.041 0.000 1.216 24 N CA 0.111 53.180 53.050 0.031 0.000 0.879 24 N CB 0.875 39.380 38.487 0.029 0.000 1.167 24 N HN 0.182 nan 8.380 nan 0.000 0.515 25 T N 2.835 117.416 114.554 0.044 0.000 2.743 25 T HA 0.341 4.690 4.350 -0.002 0.000 0.292 25 T C -2.517 172.119 174.700 -0.107 0.000 0.972 25 T CA -1.294 60.797 62.100 -0.014 0.000 0.967 25 T CB 2.036 70.879 68.868 -0.041 0.000 0.926 25 T HN -0.056 nan 8.240 nan 0.000 0.459 26 P HA 0.176 nan 4.420 nan 0.000 0.269 26 P C 0.628 177.776 177.300 -0.253 0.000 1.209 26 P CA -0.219 62.790 63.100 -0.151 0.000 0.776 26 P CB 0.507 32.110 31.700 -0.161 0.000 0.876 27 A N 3.349 126.085 122.820 -0.139 0.000 1.948 27 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 27 A C 1.913 179.402 177.584 -0.159 0.000 1.177 27 A CA 1.864 53.812 52.037 -0.148 0.000 0.636 27 A CB -1.640 17.326 19.000 -0.057 0.000 0.815 27 A HN 0.806 nan 8.150 nan 0.000 0.449 28 H N -1.262 117.762 119.070 -0.077 0.000 2.491 28 H HA 0.044 4.599 4.556 -0.002 0.000 0.290 28 H C 1.507 176.806 175.328 -0.049 0.000 1.050 28 H CA 1.295 57.308 56.048 -0.058 0.000 1.309 28 H CB -0.321 29.423 29.762 -0.031 0.000 1.392 28 H HN 0.632 nan 8.280 nan 0.000 0.554 29 E N 0.858 120.719 120.200 -0.566 0.000 2.107 29 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 29 E C 2.528 179.043 176.600 -0.142 0.000 0.982 29 E CA 0.631 56.869 56.400 -0.270 0.000 0.809 29 E CB 0.196 29.762 29.700 -0.223 0.000 0.756 29 E HN 0.406 nan 8.360 nan 0.000 0.459 30 L N 0.184 121.166 121.223 -0.403 0.000 2.027 30 L HA -0.104 4.235 4.340 -0.002 0.000 0.206 30 L C 2.595 179.324 176.870 -0.233 0.000 1.074 30 L CA 1.221 55.738 54.840 -0.539 0.000 0.745 30 L CB -0.716 40.937 42.059 -0.676 0.000 0.898 30 L HN 0.238 nan 8.230 nan 0.000 0.433 31 G N -0.284 108.420 108.800 -0.160 0.000 2.469 31 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.219 31 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.219 31 G C 1.765 176.649 174.900 -0.027 0.000 1.150 31 G CA 0.940 45.994 45.100 -0.077 0.000 0.763 31 G HN 0.479 nan 8.290 nan 0.000 0.561 32 A N 0.192 123.016 122.820 0.007 0.000 1.877 32 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 32 A C 2.540 180.148 177.584 0.039 0.000 1.186 32 A CA 2.522 54.583 52.037 0.039 0.000 0.620 32 A CB -1.046 17.996 19.000 0.070 0.000 0.822 32 A HN 0.301 nan 8.150 nan 0.000 0.443 33 T N -0.579 114.017 114.554 0.069 0.000 2.746 33 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 33 T C 1.844 176.572 174.700 0.046 0.000 1.039 33 T CA 1.534 63.687 62.100 0.088 0.000 1.142 33 T CB -0.380 68.621 68.868 0.222 0.000 0.866 33 T HN 0.130 nan 8.240 nan 0.000 0.444 34 V N 1.127 121.051 119.914 0.017 0.000 2.358 34 V HA -0.094 4.025 4.120 -0.002 0.000 0.246 34 V C 2.335 178.433 176.094 0.006 0.000 1.047 34 V CA 1.297 63.599 62.300 0.003 0.000 1.035 34 V CB -0.476 31.329 31.823 -0.029 0.000 0.658 34 V HN 0.491 nan 8.190 nan 0.000 0.452 35 I N -0.342 120.227 120.570 -0.001 0.000 2.163 35 I HA -0.246 3.923 4.170 -0.002 0.000 0.243 35 I C 2.574 178.696 176.117 0.008 0.000 1.085 35 I CA 1.703 63.001 61.300 -0.002 0.000 1.347 35 I CB -0.504 37.492 38.000 -0.006 0.000 1.044 35 I HN 0.257 nan 8.210 nan 0.000 0.408 36 S N 0.776 116.485 115.700 0.015 0.000 2.374 36 S HA -0.231 4.238 4.470 -0.002 0.000 0.227 36 S C 2.232 176.844 174.600 0.020 0.000 1.037 36 S CA 1.485 59.695 58.200 0.017 0.000 1.024 36 S CB -0.428 62.783 63.200 0.018 0.000 0.861 36 S HN 0.569 nan 8.310 nan 0.000 0.456 37 A N 1.470 124.305 122.820 0.026 0.000 1.858 37 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 37 A C 2.468 180.076 177.584 0.040 0.000 1.190 37 A CA 1.818 53.876 52.037 0.034 0.000 0.617 37 A CB -1.169 17.855 19.000 0.040 0.000 0.827 37 A HN 0.617 nan 8.150 nan 0.000 0.443 38 V N -2.451 117.485 119.914 0.037 0.000 2.720 38 V HA -0.152 3.967 4.120 -0.002 0.000 0.256 38 V C 2.109 178.219 176.094 0.026 0.000 1.082 38 V CA 1.840 64.163 62.300 0.038 0.000 1.101 38 V CB -0.827 31.010 31.823 0.024 0.000 0.693 38 V HN 0.252 nan 8.190 nan 0.000 0.479 39 L N 0.769 122.004 121.223 0.019 0.000 2.007 39 L HA -0.008 4.331 4.340 -0.002 0.000 0.205 39 L C 2.706 179.587 176.870 0.019 0.000 1.073 39 L CA 2.173 57.022 54.840 0.015 0.000 0.744 39 L CB -1.310 40.756 42.059 0.011 0.000 0.898 39 L HN 0.396 nan 8.230 nan 0.000 0.435 40 E N -0.734 119.479 120.200 0.022 0.000 2.049 40 E HA -0.256 4.093 4.350 -0.002 0.000 0.198 40 E C 2.252 178.870 176.600 0.030 0.000 1.007 40 E CA 1.545 57.959 56.400 0.023 0.000 0.809 40 E CB -0.140 29.573 29.700 0.022 0.000 0.749 40 E HN 0.342 nan 8.360 nan 0.000 0.450 41 R N -0.096 120.429 120.500 0.041 0.000 2.152 41 R HA -0.072 4.267 4.340 -0.002 0.000 0.232 41 R C 1.920 178.246 176.300 0.044 0.000 1.117 41 R CA 1.074 57.207 56.100 0.056 0.000 0.981 41 R CB -0.060 30.294 30.300 0.090 0.000 0.870 41 R HN 0.105 nan 8.270 nan 0.000 0.451 42 A N -0.380 122.459 122.820 0.032 0.000 2.267 42 A HA 0.283 4.602 4.320 -0.002 0.000 0.213 42 A C 1.421 179.015 177.584 0.017 0.000 1.192 42 A CA 0.527 52.577 52.037 0.021 0.000 0.851 42 A CB 0.182 19.190 19.000 0.014 0.000 0.881 42 A HN 0.366 nan 8.150 nan 0.000 0.494 43 G N -0.962 107.849 108.800 0.018 0.000 2.153 43 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.252 43 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.252 43 G C 0.105 175.012 174.900 0.011 0.000 0.994 43 G CA 0.348 45.457 45.100 0.014 0.000 0.698 43 G HN 0.828 nan 8.290 nan 0.000 0.521 44 V N 0.597 120.518 119.914 0.011 0.000 2.427 44 V HA 0.771 4.890 4.120 -0.002 0.000 0.286 44 V C 0.856 176.955 176.094 0.008 0.000 1.034 44 V CA -0.359 61.946 62.300 0.008 0.000 0.893 44 V CB 1.553 33.380 31.823 0.007 0.000 0.982 44 V HN 1.010 nan 8.190 nan 0.000 0.452 45 A N 3.606 126.430 122.820 0.007 0.000 2.340 45 A HA 0.674 4.993 4.320 -0.002 0.000 0.268 45 A C 1.506 179.093 177.584 0.006 0.000 1.100 45 A CA 0.252 52.293 52.037 0.007 0.000 0.803 45 A CB 0.709 19.712 19.000 0.006 0.000 1.043 45 A HN 1.334 nan 8.150 nan 0.000 0.488 46 A N 2.306 125.130 122.820 0.007 0.000 1.958 46 A HA -0.072 4.247 4.320 -0.002 0.000 0.221 46 A C 2.209 179.797 177.584 0.006 0.000 1.178 46 A CA 2.518 54.558 52.037 0.006 0.000 0.642 46 A CB -1.309 17.695 19.000 0.007 0.000 0.816 46 A HN 1.583 nan 8.150 nan 0.000 0.453 47 G N -0.677 108.127 108.800 0.006 0.000 2.479 47 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.220 47 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.220 47 G C 1.262 176.167 174.900 0.007 0.000 1.115 47 G CA 0.999 46.103 45.100 0.007 0.000 0.757 47 G HN 0.743 nan 8.290 nan 0.000 0.560 48 E N -0.398 119.806 120.200 0.007 0.000 2.474 48 E HA 0.152 4.501 4.350 -0.002 0.000 0.194 48 E C 0.390 176.994 176.600 0.007 0.000 1.041 48 E CA -0.464 55.940 56.400 0.007 0.000 0.874 48 E CB 0.625 30.328 29.700 0.006 0.000 0.914 48 E HN 0.186 nan 8.360 nan 0.000 0.498 49 V N 2.225 122.142 119.914 0.006 0.000 2.740 49 V HA -0.082 4.037 4.120 -0.002 0.000 0.303 49 V C 0.876 176.976 176.094 0.011 0.000 1.054 49 V CA 0.718 63.021 62.300 0.005 0.000 1.106 49 V CB 0.993 32.817 31.823 0.002 0.000 0.957 49 V HN 0.221 nan 8.190 nan 0.000 0.486 50 N N 2.163 120.871 118.700 0.014 0.000 2.482 50 N HA 0.154 4.893 4.740 -0.002 0.000 0.179 50 N C 0.260 175.792 175.510 0.036 0.000 1.039 50 N CA 0.121 53.185 53.050 0.024 0.000 0.884 50 N CB 0.660 39.162 38.487 0.025 0.000 1.113 50 N HN 0.803 nan 8.380 nan 0.000 0.440 51 E N -0.005 120.213 120.200 0.031 0.000 2.390 51 E HA 0.342 4.691 4.350 -0.002 0.000 0.280 51 E C -1.943 174.651 176.600 -0.011 0.000 0.992 51 E CA -0.526 55.902 56.400 0.046 0.000 0.790 51 E CB 2.103 31.870 29.700 0.111 0.000 1.248 51 E HN -0.273 nan 8.360 nan 0.000 0.447 52 V N 4.575 124.463 119.914 -0.044 0.000 2.409 52 V HA 0.461 4.580 4.120 -0.002 0.000 0.291 52 V C -0.370 175.545 176.094 -0.299 0.000 1.020 52 V CA -0.525 61.700 62.300 -0.124 0.000 0.848 52 V CB 1.330 33.104 31.823 -0.082 0.000 0.990 52 V HN 0.529 nan 8.190 nan 0.000 0.430 53 I N 6.485 126.812 120.570 -0.405 0.000 2.382 53 I HA 0.484 4.653 4.170 -0.002 0.000 0.285 53 I C -0.797 175.034 176.117 -0.478 0.000 1.007 53 I CA -0.322 60.539 61.300 -0.731 0.000 1.142 53 I CB 1.346 38.848 38.000 -0.830 0.000 1.289 53 I HN 0.327 nan 8.210 nan 0.000 0.453 54 L N 5.775 126.746 121.223 -0.421 0.000 2.343 54 L HA 0.549 4.888 4.340 -0.002 0.000 0.278 54 L C 0.657 177.403 176.870 -0.205 0.000 0.996 54 L CA -0.638 54.052 54.840 -0.249 0.000 0.831 54 L CB 1.878 43.842 42.059 -0.159 0.000 1.232 54 L HN 0.653 nan 8.230 nan 0.000 0.413 55 G N 2.275 110.976 108.800 -0.165 0.000 2.398 55 G HA2 0.353 4.312 3.960 -0.002 0.000 0.246 55 G HA3 0.353 4.312 3.960 -0.002 0.000 0.246 55 G C -0.709 174.153 174.900 -0.063 0.000 1.289 55 G CA 0.038 45.077 45.100 -0.101 0.000 0.869 55 G HN 0.640 nan 8.290 nan 0.000 0.543 56 Q N 1.771 121.551 119.800 -0.033 0.000 2.313 56 Q HA 0.295 4.634 4.340 -0.002 0.000 0.255 56 Q C -0.411 175.590 176.000 0.001 0.000 0.944 56 Q CA -0.760 55.032 55.803 -0.017 0.000 0.881 56 Q CB 1.942 30.670 28.738 -0.016 0.000 1.375 56 Q HN 0.291 nan 8.270 nan 0.000 0.422 57 V N 3.881 123.797 119.914 0.004 0.000 2.685 57 V HA 0.080 4.199 4.120 -0.002 0.000 0.244 57 V C 0.610 176.709 176.094 0.008 0.000 1.054 57 V CA 0.755 63.061 62.300 0.009 0.000 1.076 57 V CB 0.183 32.011 31.823 0.009 0.000 0.725 57 V HN 0.667 nan 8.190 nan 0.000 0.467 58 L N 2.449 123.677 121.223 0.009 0.000 2.502 58 L HA 0.373 4.712 4.340 -0.002 0.000 0.247 58 L C -2.097 174.784 176.870 0.018 0.000 1.180 58 L CA -0.749 54.099 54.840 0.012 0.000 0.956 58 L CB 1.284 43.352 42.059 0.015 0.000 1.282 58 L HN 0.148 nan 8.230 nan 0.000 0.470 59 P HA 0.144 nan 4.420 nan 0.000 0.274 59 P C 0.575 177.891 177.300 0.028 0.000 1.352 59 P CA -0.047 63.068 63.100 0.025 0.000 0.947 59 P CB 0.698 32.412 31.700 0.023 0.000 1.437 60 A N 0.901 123.735 122.820 0.024 0.000 2.598 60 A HA 0.334 4.654 4.320 -0.002 0.000 0.239 60 A C 1.632 179.236 177.584 0.033 0.000 1.032 60 A CA 1.141 53.194 52.037 0.026 0.000 0.760 60 A CB -1.273 17.741 19.000 0.024 0.000 0.946 60 A HN 0.424 nan 8.150 nan 0.000 0.512 61 G N 1.413 110.233 108.800 0.033 0.000 2.184 61 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.264 61 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.264 61 G C 0.661 175.585 174.900 0.040 0.000 0.975 61 G CA 0.895 46.017 45.100 0.037 0.000 0.642 61 G HN 0.970 nan 8.290 nan 0.000 0.536 62 E N 0.251 120.475 120.200 0.041 0.000 2.489 62 E HA 0.419 4.768 4.350 -0.002 0.000 0.193 62 E C 1.441 178.055 176.600 0.022 0.000 1.057 62 E CA 0.940 57.374 56.400 0.056 0.000 0.866 62 E CB -0.138 29.610 29.700 0.080 0.000 0.916 62 E HN 1.662 nan 8.360 nan 0.000 0.500 63 G N 0.835 109.640 108.800 0.008 0.000 2.631 63 G HA2 -0.259 3.701 3.960 -0.002 0.000 0.504 63 G HA3 -0.259 3.701 3.960 -0.002 0.000 0.504 63 G C -0.811 174.076 174.900 -0.021 0.000 1.306 63 G CA -0.632 44.460 45.100 -0.013 0.000 0.897 63 G HN 0.240 nan 8.290 nan 0.000 0.520 64 Q N 0.291 120.075 119.800 -0.026 0.000 2.263 64 Q HA 0.208 4.547 4.340 -0.002 0.000 0.289 64 Q C 1.008 176.993 176.000 -0.025 0.000 1.061 64 Q CA 0.637 56.429 55.803 -0.019 0.000 0.927 64 Q CB 0.199 28.927 28.738 -0.017 0.000 1.154 64 Q HN 0.869 nan 8.270 nan 0.000 0.378 65 N N 3.627 122.326 118.700 -0.002 0.000 2.652 65 N HA -0.173 4.566 4.740 -0.002 0.000 0.281 65 N C -2.297 173.202 175.510 -0.018 0.000 1.084 65 N CA -0.038 53.019 53.050 0.011 0.000 0.775 65 N CB -0.123 38.381 38.487 0.029 0.000 0.923 65 N HN 0.416 nan 8.380 nan 0.000 0.558 66 P HA -0.201 nan 4.420 nan 0.000 0.217 66 P C 1.173 178.463 177.300 -0.018 0.000 1.151 66 P CA 2.285 65.364 63.100 -0.035 0.000 0.849 66 P CB -0.066 31.648 31.700 0.023 0.000 0.787 67 A N -0.199 122.615 122.820 -0.010 0.000 1.908 67 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 67 A C 2.414 179.986 177.584 -0.020 0.000 1.181 67 A CA 2.231 54.252 52.037 -0.027 0.000 0.627 67 A CB -1.132 17.832 19.000 -0.059 0.000 0.818 67 A HN 0.039 nan 8.150 nan 0.000 0.445 68 R N 0.137 120.631 120.500 -0.009 0.000 2.092 68 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 68 R C 2.158 178.438 176.300 -0.032 0.000 1.119 68 R CA 2.037 58.132 56.100 -0.008 0.000 0.970 68 R CB -0.655 29.647 30.300 0.003 0.000 0.864 68 R HN 0.706 nan 8.270 nan 0.000 0.440 69 Q N -0.607 119.145 119.800 -0.080 0.000 2.124 69 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 69 Q C 2.068 178.052 176.000 -0.026 0.000 0.977 69 Q CA 1.647 57.358 55.803 -0.153 0.000 0.850 69 Q CB -0.187 28.265 28.738 -0.476 0.000 0.901 69 Q HN 0.470 nan 8.270 nan 0.000 0.429 70 A N 1.187 124.029 122.820 0.038 0.000 1.872 70 A HA -0.024 4.295 4.320 -0.002 0.000 0.214 70 A C 2.329 179.937 177.584 0.040 0.000 1.187 70 A CA 1.388 53.477 52.037 0.088 0.000 0.614 70 A CB -0.707 18.331 19.000 0.063 0.000 0.826 70 A HN 0.371 nan 8.150 nan 0.000 0.442 71 A N -0.763 122.064 122.820 0.012 0.000 1.902 71 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 71 A C 2.200 179.792 177.584 0.012 0.000 1.181 71 A CA 1.887 53.927 52.037 0.005 0.000 0.623 71 A CB -0.476 18.522 19.000 -0.003 0.000 0.818 71 A HN 0.438 nan 8.150 nan 0.000 0.443 72 M N -0.894 118.713 119.600 0.011 0.000 2.175 72 M HA -0.079 4.400 4.480 -0.002 0.000 0.264 72 M C 2.071 178.384 176.300 0.022 0.000 1.063 72 M CA 1.763 57.070 55.300 0.011 0.000 1.119 72 M CB -0.809 31.791 32.600 0.000 0.000 1.377 72 M HN 0.431 nan 8.290 nan 0.000 0.415 73 K N 0.939 121.363 120.400 0.040 0.000 2.283 73 K HA 0.010 4.329 4.320 -0.002 0.000 0.202 73 K C 1.471 178.095 176.600 0.042 0.000 1.048 73 K CA 1.309 57.630 56.287 0.057 0.000 0.948 73 K CB -0.136 32.432 32.500 0.114 0.000 0.742 73 K HN 0.221 nan 8.250 nan 0.000 0.458 74 A N -0.587 122.253 122.820 0.033 0.000 2.275 74 A HA 0.367 4.686 4.320 -0.002 0.000 0.212 74 A C 1.253 178.846 177.584 0.016 0.000 1.201 74 A CA 0.379 52.430 52.037 0.023 0.000 0.843 74 A CB -0.420 18.591 19.000 0.019 0.000 0.873 74 A HN 0.451 nan 8.150 nan 0.000 0.492 75 G N -0.950 107.859 108.800 0.015 0.000 2.143 75 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.248 75 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.248 75 G C 0.237 175.142 174.900 0.009 0.000 0.991 75 G CA 0.180 45.287 45.100 0.011 0.000 0.689 75 G HN 0.724 nan 8.290 nan 0.000 0.522 76 V N 1.923 121.842 119.914 0.009 0.000 2.655 76 V HA 0.320 4.440 4.120 -0.002 0.000 0.300 76 V C -0.945 175.155 176.094 0.009 0.000 1.044 76 V CA -0.652 61.652 62.300 0.008 0.000 1.095 76 V CB 1.074 32.901 31.823 0.006 0.000 0.952 76 V HN 0.234 nan 8.190 nan 0.000 0.485 77 P HA 0.133 nan 4.420 nan 0.000 0.274 77 P C 0.430 177.737 177.300 0.010 0.000 1.237 77 P CA -0.423 62.682 63.100 0.009 0.000 0.793 77 P CB 0.377 32.082 31.700 0.009 0.000 0.977 78 Q N 0.587 120.393 119.800 0.009 0.000 2.224 78 Q HA -0.185 4.154 4.340 -0.002 0.000 0.203 78 Q C 0.793 176.800 176.000 0.012 0.000 0.970 78 Q CA 1.549 57.358 55.803 0.009 0.000 0.865 78 Q CB -0.512 28.230 28.738 0.007 0.000 0.922 78 Q HN 0.356 nan 8.270 nan 0.000 0.445 79 E N 1.559 121.766 120.200 0.011 0.000 2.268 79 E HA 0.037 4.386 4.350 -0.002 0.000 0.195 79 E C 0.555 177.165 176.600 0.017 0.000 0.995 79 E CA 0.881 57.288 56.400 0.012 0.000 0.836 79 E CB -0.030 29.676 29.700 0.010 0.000 0.763 79 E HN 0.533 nan 8.360 nan 0.000 0.491 80 A N 0.572 123.404 122.820 0.019 0.000 2.249 80 A HA 0.510 4.829 4.320 -0.002 0.000 0.281 80 A C 0.545 178.152 177.584 0.038 0.000 1.127 80 A CA -0.060 51.994 52.037 0.027 0.000 0.833 80 A CB 0.328 19.343 19.000 0.024 0.000 1.140 80 A HN 0.173 nan 8.150 nan 0.000 0.502 81 T N -2.946 111.643 114.554 0.058 0.000 2.930 81 T HA 0.819 5.168 4.350 -0.002 0.000 0.290 81 T C -0.501 174.270 174.700 0.117 0.000 1.052 81 T CA -0.104 62.050 62.100 0.090 0.000 1.017 81 T CB 1.739 70.675 68.868 0.113 0.000 1.137 81 T HN 2.024 nan 8.240 nan 0.000 0.511 82 A N 1.265 124.181 122.820 0.160 0.000 2.574 82 A HA 0.811 5.130 4.320 -0.002 0.000 0.297 82 A C -1.683 176.065 177.584 0.273 0.000 1.062 82 A CA -1.072 51.043 52.037 0.129 0.000 0.686 82 A CB 1.416 20.438 19.000 0.036 0.000 1.285 82 A HN 1.145 nan 8.150 nan 0.000 0.403 83 W N 0.782 122.071 121.300 -0.019 0.000 3.066 83 W HA 0.720 5.381 4.660 0.001 0.000 0.330 83 W C -0.303 176.204 176.519 -0.020 0.000 1.253 83 W CA -0.832 56.501 57.345 -0.019 0.000 1.187 83 W CB 0.850 30.298 29.460 -0.019 0.000 1.434 83 W HN 1.225 nan 8.180 nan 0.000 0.572 84 G N 1.032 109.925 108.800 0.156 0.000 2.509 84 G HA2 0.816 4.775 3.960 -0.002 0.000 0.328 84 G HA3 0.816 4.775 3.960 -0.002 0.000 0.328 84 G C -1.099 173.897 174.900 0.160 0.000 1.194 84 G CA -0.956 44.151 45.100 0.011 0.000 0.967 84 G HN 0.605 nan 8.290 nan 0.000 0.488 85 M N -0.866 118.759 119.600 0.041 0.000 2.683 85 M HA 0.651 5.130 4.480 -0.002 0.000 0.274 85 M C -1.383 174.949 176.300 0.053 0.000 1.272 85 M CA -1.177 54.201 55.300 0.130 0.000 0.833 85 M CB 2.211 34.923 32.600 0.188 0.000 1.708 85 M HN 0.372 nan 8.290 nan 0.000 0.463 86 N N 0.512 119.254 118.700 0.070 0.000 2.594 86 N HA 0.324 5.064 4.740 -0.002 0.000 0.280 86 N C -1.872 173.669 175.510 0.052 0.000 1.156 86 N CA -0.122 52.955 53.050 0.045 0.000 0.831 86 N CB 1.644 40.155 38.487 0.041 0.000 1.379 86 N HN 0.911 nan 8.380 nan 0.000 0.536 87 Q N 5.236 125.063 119.800 0.045 0.000 2.233 87 Q HA 0.382 4.721 4.340 -0.002 0.000 0.340 87 Q C 0.190 176.223 176.000 0.055 0.000 0.899 87 Q CA -0.356 55.481 55.803 0.057 0.000 1.139 87 Q CB -0.079 28.698 28.738 0.065 0.000 1.273 87 Q HN 0.782 nan 8.270 nan 0.000 0.431 88 L N -2.015 119.235 121.223 0.045 0.000 6.519 88 L HA -0.513 3.826 4.340 -0.002 0.000 0.053 88 L C 1.264 178.167 176.870 0.056 0.000 1.992 88 L CA 1.242 56.108 54.840 0.044 0.000 1.661 88 L CB -1.508 40.580 42.059 0.048 0.000 2.744 88 L HN 0.418 nan 8.230 nan 0.000 1.041 89 C N 0.528 119.874 119.300 0.077 0.000 2.422 89 C HA -0.043 4.416 4.460 -0.002 0.000 0.286 89 C C 2.250 177.297 174.990 0.096 0.000 1.412 89 C CA 0.936 60.029 59.018 0.125 0.000 1.786 89 C CB -1.615 26.228 27.740 0.171 0.000 1.835 89 C HN 0.805 nan 8.230 nan 0.000 0.533 90 G N -0.396 108.450 108.800 0.077 0.000 2.985 90 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.209 90 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.209 90 G C 1.588 176.508 174.900 0.033 0.000 1.165 90 G CA 0.571 45.711 45.100 0.065 0.000 0.776 90 G HN 0.519 nan 8.290 nan 0.000 0.541 91 S N 0.816 116.529 115.700 0.022 0.000 2.370 91 S HA -0.094 4.375 4.470 -0.002 0.000 0.226 91 S C 2.549 177.122 174.600 -0.044 0.000 1.033 91 S CA 1.253 59.448 58.200 -0.009 0.000 1.011 91 S CB -0.422 62.774 63.200 -0.008 0.000 0.852 91 S HN 0.495 nan 8.310 nan 0.000 0.457 92 G N 1.321 110.097 108.800 -0.041 0.000 2.418 92 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.217 92 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.217 92 G C 1.380 176.238 174.900 -0.069 0.000 1.158 92 G CA 0.837 45.899 45.100 -0.063 0.000 0.771 92 G HN 0.401 nan 8.290 nan 0.000 0.545 93 L N 0.259 121.454 121.223 -0.047 0.000 2.095 93 L HA 0.251 4.590 4.340 -0.002 0.000 0.204 93 L C 2.691 179.508 176.870 -0.089 0.000 1.080 93 L CA 1.450 56.263 54.840 -0.046 0.000 0.759 93 L CB -0.566 41.494 42.059 0.001 0.000 0.914 93 L HN 0.144 nan 8.230 nan 0.000 0.439 94 R N 0.544 120.996 120.500 -0.080 0.000 2.103 94 R HA -0.133 4.206 4.340 -0.002 0.000 0.242 94 R C 2.120 178.293 176.300 -0.211 0.000 1.142 94 R CA 1.850 57.862 56.100 -0.146 0.000 0.960 94 R CB -1.146 29.116 30.300 -0.064 0.000 0.858 94 R HN 0.451 nan 8.270 nan 0.000 0.439 95 A N -0.373 122.343 122.820 -0.173 0.000 1.948 95 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 95 A C 2.382 179.834 177.584 -0.220 0.000 1.177 95 A CA 1.903 53.806 52.037 -0.223 0.000 0.636 95 A CB -0.692 18.163 19.000 -0.240 0.000 0.815 95 A HN 0.196 nan 8.150 nan 0.000 0.449 96 V N -0.316 119.485 119.914 -0.188 0.000 2.307 96 V HA -0.224 3.896 4.120 -0.002 0.000 0.245 96 V C 3.049 179.005 176.094 -0.231 0.000 1.045 96 V CA 1.853 64.051 62.300 -0.170 0.000 1.024 96 V CB -1.296 30.455 31.823 -0.120 0.000 0.651 96 V HN 0.618 nan 8.190 nan 0.000 0.449 97 A N -0.274 122.334 122.820 -0.354 0.000 1.940 97 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 97 A C 2.226 179.495 177.584 -0.525 0.000 1.176 97 A CA 1.884 53.531 52.037 -0.649 0.000 0.631 97 A CB -0.534 17.685 19.000 -1.301 0.000 0.814 97 A HN 0.515 nan 8.150 nan 0.000 0.446 98 L N -1.011 119.992 121.223 -0.365 0.000 2.109 98 L HA -0.052 4.287 4.340 -0.002 0.000 0.207 98 L C 2.835 179.658 176.870 -0.080 0.000 1.086 98 L CA 0.920 55.656 54.840 -0.174 0.000 0.760 98 L CB -0.689 41.340 42.059 -0.050 0.000 0.910 98 L HN 0.476 nan 8.230 nan 0.000 0.437 99 G N -0.360 108.371 108.800 -0.116 0.000 2.418 99 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.217 99 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.217 99 G C 1.610 176.478 174.900 -0.054 0.000 1.158 99 G CA 0.673 45.730 45.100 -0.072 0.000 0.771 99 G HN 0.176 nan 8.290 nan 0.000 0.545 100 M N 0.344 119.890 119.600 -0.090 0.000 2.117 100 M HA -0.106 4.374 4.480 -0.002 0.000 0.262 100 M C 2.533 178.818 176.300 -0.026 0.000 1.065 100 M CA 1.710 56.974 55.300 -0.060 0.000 1.114 100 M CB -0.631 31.920 32.600 -0.082 0.000 1.361 100 M HN 0.331 nan 8.290 nan 0.000 0.408 101 Q N -0.191 119.587 119.800 -0.037 0.000 2.096 101 Q HA -0.226 4.113 4.340 -0.002 0.000 0.204 101 Q C 2.044 178.061 176.000 0.028 0.000 0.982 101 Q CA 1.664 57.475 55.803 0.013 0.000 0.850 101 Q CB -0.174 28.574 28.738 0.017 0.000 0.901 101 Q HN 0.545 nan 8.270 nan 0.000 0.422 102 Q N 0.357 120.177 119.800 0.033 0.000 2.096 102 Q HA -0.193 4.146 4.340 -0.002 0.000 0.208 102 Q C 2.077 178.095 176.000 0.031 0.000 0.993 102 Q CA 1.522 57.353 55.803 0.046 0.000 0.862 102 Q CB -0.399 28.379 28.738 0.067 0.000 0.915 102 Q HN 0.501 nan 8.270 nan 0.000 0.416 103 I N 0.252 120.834 120.570 0.021 0.000 2.286 103 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 103 I C 2.342 178.471 176.117 0.020 0.000 1.104 103 I CA 0.762 62.072 61.300 0.017 0.000 1.397 103 I CB -0.484 37.521 38.000 0.009 0.000 1.072 103 I HN 0.050 nan 8.210 nan 0.000 0.417 104 A N 0.940 123.774 122.820 0.023 0.000 1.917 104 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 104 A C 2.251 179.853 177.584 0.029 0.000 1.182 104 A CA 2.503 54.558 52.037 0.030 0.000 0.633 104 A CB -1.201 17.825 19.000 0.043 0.000 0.819 104 A HN 0.527 nan 8.150 nan 0.000 0.448 105 T N -4.208 110.363 114.554 0.029 0.000 3.188 105 T HA 0.422 4.771 4.350 -0.002 0.000 0.250 105 T C 1.234 175.945 174.700 0.019 0.000 1.077 105 T CA 0.938 63.053 62.100 0.025 0.000 0.967 105 T CB -0.183 68.700 68.868 0.026 0.000 1.006 105 T HN 1.729 nan 8.240 nan 0.000 0.552 106 G N 1.671 110.482 108.800 0.019 0.000 2.168 106 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.257 106 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.257 106 G C 0.484 175.393 174.900 0.015 0.000 0.997 106 G CA 0.352 45.462 45.100 0.016 0.000 0.708 106 G HN 0.554 nan 8.290 nan 0.000 0.520 107 D N 0.139 120.550 120.400 0.018 0.000 2.349 107 D HA 0.474 5.113 4.640 -0.002 0.000 0.215 107 D C 1.283 177.597 176.300 0.024 0.000 1.016 107 D CA 1.386 55.398 54.000 0.019 0.000 0.870 107 D CB 0.492 41.303 40.800 0.019 0.000 0.917 107 D HN 1.029 nan 8.370 nan 0.000 0.524 108 A N -1.033 121.801 122.820 0.024 0.000 2.610 108 A HA 0.554 4.873 4.320 -0.002 0.000 0.291 108 A C 0.238 177.833 177.584 0.019 0.000 1.086 108 A CA -0.410 51.642 52.037 0.025 0.000 0.677 108 A CB 1.224 20.246 19.000 0.037 0.000 1.278 108 A HN -0.124 nan 8.150 nan 0.000 0.414 109 S N -0.496 115.214 115.700 0.015 0.000 2.599 109 S HA 0.408 4.877 4.470 -0.002 0.000 0.236 109 S C 0.203 174.807 174.600 0.007 0.000 1.077 109 S CA 0.485 58.692 58.200 0.011 0.000 0.906 109 S CB 0.154 63.360 63.200 0.010 0.000 0.804 109 S HN 0.543 nan 8.310 nan 0.000 0.497 110 I N 2.877 123.451 120.570 0.007 0.000 2.500 110 I HA 0.412 4.581 4.170 -0.002 0.000 0.286 110 I C -1.503 174.614 176.117 -0.001 0.000 1.063 110 I CA -0.387 60.914 61.300 0.002 0.000 1.062 110 I CB 1.816 39.817 38.000 0.002 0.000 1.223 110 I HN 0.061 nan 8.210 nan 0.000 0.435 111 I N 6.392 126.955 120.570 -0.011 0.000 2.530 111 I HA 0.430 4.599 4.170 -0.002 0.000 0.297 111 I C -0.079 176.015 176.117 -0.038 0.000 1.011 111 I CA -0.902 60.385 61.300 -0.023 0.000 1.107 111 I CB 2.385 40.367 38.000 -0.030 0.000 1.285 111 I HN 0.120 nan 8.210 nan 0.000 0.436 112 V N 4.948 124.832 119.914 -0.051 0.000 2.394 112 V HA 0.757 4.876 4.120 -0.002 0.000 0.282 112 V C 0.294 176.327 176.094 -0.102 0.000 1.031 112 V CA -0.379 61.884 62.300 -0.062 0.000 0.881 112 V CB 1.394 33.188 31.823 -0.049 0.000 0.982 112 V HN 0.915 nan 8.190 nan 0.000 0.451 113 A N 3.601 126.358 122.820 -0.105 0.000 2.498 113 A HA 1.057 5.376 4.320 -0.002 0.000 0.298 113 A C 0.115 177.624 177.584 -0.125 0.000 1.075 113 A CA 0.102 52.050 52.037 -0.147 0.000 0.714 113 A CB 2.141 21.047 19.000 -0.157 0.000 1.299 113 A HN 1.476 nan 8.150 nan 0.000 0.407 114 G N -0.737 107.974 108.800 -0.147 0.000 2.455 114 G HA2 0.625 4.584 3.960 -0.002 0.000 0.223 114 G HA3 0.625 4.584 3.960 -0.002 0.000 0.223 114 G C -0.260 174.567 174.900 -0.122 0.000 1.226 114 G CA 0.420 45.451 45.100 -0.115 0.000 0.948 114 G HN 2.050 nan 8.290 nan 0.000 0.478 115 G N -0.557 108.185 108.800 -0.098 0.000 2.704 115 G HA2 0.781 4.740 3.960 -0.002 0.000 0.293 115 G HA3 0.781 4.740 3.960 -0.002 0.000 0.293 115 G C -0.614 174.235 174.900 -0.085 0.000 1.421 115 G CA 0.058 45.104 45.100 -0.091 0.000 0.870 115 G HN 1.490 nan 8.290 nan 0.000 0.492 116 M N -0.298 119.255 119.600 -0.079 0.000 2.531 116 M HA 0.925 5.404 4.480 -0.002 0.000 0.286 116 M C -1.733 174.528 176.300 -0.065 0.000 1.232 116 M CA -1.008 54.240 55.300 -0.088 0.000 0.877 116 M CB 2.852 35.392 32.600 -0.098 0.000 1.726 116 M HN 0.433 nan 8.290 nan 0.000 0.463 117 E N 0.808 120.966 120.200 -0.070 0.000 2.347 117 E HA 0.456 4.805 4.350 -0.002 0.000 0.285 117 E C -1.981 174.598 176.600 -0.035 0.000 0.925 117 E CA -0.110 56.269 56.400 -0.035 0.000 0.779 117 E CB 2.483 32.177 29.700 -0.010 0.000 1.233 117 E HN 0.719 nan 8.360 nan 0.000 0.414 118 S N 5.122 120.813 115.700 -0.016 0.000 2.577 118 S HA 0.300 4.769 4.470 -0.002 0.000 0.294 118 S C 0.758 175.394 174.600 0.060 0.000 1.161 118 S CA -0.400 57.807 58.200 0.011 0.000 1.143 118 S CB 0.163 63.352 63.200 -0.017 0.000 0.991 118 S HN 0.689 nan 8.310 nan 0.000 0.475 119 M N 2.346 122.014 119.600 0.114 0.000 2.254 119 M HA -0.036 4.443 4.480 -0.002 0.000 0.265 119 M C 2.234 178.706 176.300 0.287 0.000 1.066 119 M CA 0.933 56.346 55.300 0.188 0.000 1.123 119 M CB -0.501 32.215 32.600 0.194 0.000 1.388 119 M HN 0.549 nan 8.290 nan 0.000 0.425 120 S N 0.637 116.447 115.700 0.184 0.000 2.365 120 S HA -0.083 4.386 4.470 -0.002 0.000 0.225 120 S C 1.829 176.420 174.600 -0.016 0.000 1.039 120 S CA 1.250 59.415 58.200 -0.059 0.000 1.033 120 S CB -0.145 62.982 63.200 -0.121 0.000 0.887 120 S HN 0.433 nan 8.310 nan 0.000 0.447 121 M N 0.880 120.494 119.600 0.023 0.000 2.558 121 M HA 0.227 4.706 4.480 -0.002 0.000 0.255 121 M C 0.885 177.211 176.300 0.043 0.000 1.113 121 M CA -0.005 55.309 55.300 0.024 0.000 1.097 121 M CB -1.373 31.238 32.600 0.017 0.000 1.426 121 M HN 0.174 nan 8.290 nan 0.000 0.488 122 A N 3.502 126.358 122.820 0.059 0.000 2.546 122 A HA 0.301 4.621 4.320 -0.002 0.000 0.243 122 A C -2.015 175.594 177.584 0.041 0.000 1.063 122 A CA -0.625 51.440 52.037 0.047 0.000 0.757 122 A CB -0.724 18.306 19.000 0.049 0.000 0.991 122 A HN 0.156 nan 8.150 nan 0.000 0.503 123 P HA 0.445 nan 4.420 nan 0.000 0.285 123 P C -0.960 176.349 177.300 0.014 0.000 1.285 123 P CA -0.494 62.645 63.100 0.066 0.000 0.854 123 P CB 0.820 32.563 31.700 0.072 0.000 1.180 124 H N -1.100 118.004 119.070 0.057 0.000 2.487 124 H HA 0.472 5.027 4.556 -0.001 0.000 0.333 124 H C 0.300 175.668 175.328 0.068 0.000 1.114 124 H CA 0.214 56.299 56.048 0.062 0.000 1.310 124 H CB 0.444 30.240 29.762 0.056 0.000 1.462 124 H HN 0.625 nan 8.280 nan 0.000 0.516 125 C N 1.307 120.709 119.300 0.170 0.000 3.236 125 C HA 0.999 5.458 4.460 -0.002 0.000 0.312 125 C C -0.915 174.174 174.990 0.165 0.000 1.374 125 C CA -0.522 58.579 59.018 0.138 0.000 1.455 125 C CB 0.835 28.627 27.740 0.088 0.000 1.834 125 C HN 1.026 nan 8.230 nan 0.000 0.460 126 A N 0.332 123.244 122.820 0.153 0.000 2.582 126 A HA 0.611 4.930 4.320 -0.002 0.000 0.297 126 A C -1.273 176.371 177.584 0.101 0.000 1.059 126 A CA -0.258 51.878 52.037 0.166 0.000 0.705 126 A CB 0.540 19.715 19.000 0.291 0.000 1.279 126 A HN 1.374 nan 8.150 nan 0.000 0.404 127 H N 2.990 122.052 119.070 -0.014 0.000 2.800 127 H HA 0.485 5.041 4.556 0.000 0.000 0.291 127 H C -0.533 174.719 175.328 -0.128 0.000 1.076 127 H CA 0.167 56.184 56.048 -0.052 0.000 1.452 127 H CB 0.636 30.374 29.762 -0.040 0.000 1.461 127 H HN 0.552 nan 8.280 nan 0.000 0.488 128 L N 4.779 125.701 121.223 -0.502 0.000 2.966 128 L HA 0.160 4.499 4.340 -0.002 0.000 0.262 128 L C 2.330 178.927 176.870 -0.456 0.000 1.165 128 L CA -0.127 54.432 54.840 -0.470 0.000 0.978 128 L CB 0.270 42.150 42.059 -0.299 0.000 1.337 128 L HN 0.574 nan 8.230 nan 0.000 0.563 129 R N 0.742 120.888 120.500 -0.589 0.000 2.097 129 R HA -0.136 4.203 4.340 -0.002 0.000 0.236 129 R C 2.219 178.370 176.300 -0.247 0.000 1.135 129 R CA 1.798 57.704 56.100 -0.323 0.000 0.934 129 R CB -0.719 29.478 30.300 -0.171 0.000 0.846 129 R HN 0.356 nan 8.270 nan 0.000 0.431 130 G N 0.141 108.771 108.800 -0.284 0.000 2.470 130 G HA2 0.088 4.047 3.960 -0.002 0.000 0.220 130 G HA3 0.088 4.047 3.960 -0.002 0.000 0.220 130 G C 0.580 175.396 174.900 -0.139 0.000 1.121 130 G CA 0.605 45.627 45.100 -0.130 0.000 0.766 130 G HN 0.682 nan 8.290 nan 0.000 0.553 131 G N -1.922 106.750 108.800 -0.212 0.000 2.755 131 G HA2 0.044 4.003 3.960 -0.002 0.000 0.686 131 G HA3 0.044 4.003 3.960 -0.002 0.000 0.686 131 G C -0.646 174.153 174.900 -0.169 0.000 1.427 131 G CA -0.442 44.548 45.100 -0.184 0.000 0.873 131 G HN 0.922 nan 8.290 nan 0.000 0.580 132 V N 3.109 122.924 119.914 -0.165 0.000 2.334 132 V HA 0.348 4.468 4.120 -0.002 0.000 0.281 132 V C 1.441 177.516 176.094 -0.032 0.000 1.016 132 V CA -0.548 61.689 62.300 -0.105 0.000 0.832 132 V CB 1.370 33.114 31.823 -0.131 0.000 0.999 132 V HN 0.819 nan 8.190 nan 0.000 0.439 133 K N 2.995 123.385 120.400 -0.016 0.000 2.057 133 K HA 0.097 4.416 4.320 -0.002 0.000 0.207 133 K C 0.384 176.995 176.600 0.018 0.000 1.049 133 K CA 1.436 57.723 56.287 -0.001 0.000 0.931 133 K CB 0.206 32.706 32.500 0.000 0.000 0.714 133 K HN 0.600 nan 8.250 nan 0.000 0.440 134 M N -1.456 118.164 119.600 0.033 0.000 2.426 134 M HA 0.307 4.786 4.480 -0.002 0.000 0.289 134 M C -1.347 174.992 176.300 0.064 0.000 1.168 134 M CA 0.035 55.360 55.300 0.043 0.000 0.933 134 M CB 2.373 34.991 32.600 0.030 0.000 1.750 134 M HN 0.354 nan 8.290 nan 0.000 0.494 135 G N 2.489 111.331 108.800 0.071 0.000 2.661 135 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.685 135 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.685 135 G C -1.761 173.210 174.900 0.118 0.000 1.298 135 G CA -0.779 44.367 45.100 0.077 0.000 0.855 135 G HN 0.697 nan 8.290 nan 0.000 0.560 136 D N 0.039 120.488 120.400 0.082 0.000 2.304 136 D HA 0.629 5.268 4.640 -0.002 0.000 0.247 136 D C 0.548 176.934 176.300 0.144 0.000 1.089 136 D CA 0.545 54.573 54.000 0.046 0.000 0.910 136 D CB 0.893 41.679 40.800 -0.023 0.000 1.199 136 D HN 0.587 nan 8.370 nan 0.000 0.426 137 F N -1.702 118.258 119.950 0.017 0.000 2.598 137 F HA 0.574 5.101 4.527 -0.001 0.000 0.327 137 F C -0.110 175.708 175.800 0.030 0.000 1.057 137 F CA -1.301 56.713 58.000 0.024 0.000 0.957 137 F CB 1.252 40.265 39.000 0.023 0.000 1.278 137 F HN -0.159 nan 8.300 nan 0.000 0.484 138 K N 2.464 122.968 120.400 0.173 0.000 2.201 138 K HA 0.366 4.685 4.320 -0.002 0.000 0.278 138 K C -0.681 176.018 176.600 0.164 0.000 1.027 138 K CA -0.764 55.569 56.287 0.076 0.000 0.909 138 K CB 1.258 33.816 32.500 0.097 0.000 1.062 138 K HN 0.534 nan 8.250 nan 0.000 0.465 139 M N 4.094 123.737 119.600 0.072 0.000 2.143 139 M HA 0.224 4.703 4.480 -0.002 0.000 0.348 139 M C -0.184 176.253 176.300 0.228 0.000 1.375 139 M CA -0.504 54.899 55.300 0.171 0.000 1.124 139 M CB 0.203 32.862 32.600 0.099 0.000 1.669 139 M HN 0.387 nan 8.290 nan 0.000 0.469 140 I N 2.797 123.485 120.570 0.197 0.000 2.395 140 I HA 0.103 4.272 4.170 -0.002 0.000 0.289 140 I C 0.539 176.669 176.117 0.022 0.000 1.023 140 I CA -0.391 60.984 61.300 0.125 0.000 1.350 140 I CB 0.810 38.857 38.000 0.078 0.000 1.409 140 I HN 0.490 nan 8.210 nan 0.000 0.507 141 D N 4.778 125.118 120.400 -0.100 0.000 2.339 141 D HA 0.016 4.655 4.640 -0.002 0.000 0.256 141 D C 1.357 177.537 176.300 -0.200 0.000 1.214 141 D CA -0.007 53.722 54.000 -0.451 0.000 0.877 141 D CB 1.201 41.821 40.800 -0.300 0.000 1.111 141 D HN 0.705 nan 8.370 nan 0.000 0.478 142 T N 1.497 115.943 114.554 -0.180 0.000 2.867 142 T HA -0.211 4.138 4.350 -0.002 0.000 0.268 142 T C 2.036 176.700 174.700 -0.060 0.000 1.057 142 T CA 0.746 62.800 62.100 -0.077 0.000 1.136 142 T CB -0.175 68.668 68.868 -0.042 0.000 0.874 142 T HN 0.489 nan 8.240 nan 0.000 0.466 143 M N 0.609 120.172 119.600 -0.061 0.000 2.065 143 M HA -0.075 4.404 4.480 -0.002 0.000 0.259 143 M C 2.009 178.282 176.300 -0.045 0.000 1.069 143 M CA 1.929 57.212 55.300 -0.028 0.000 1.110 143 M CB -0.286 32.321 32.600 0.013 0.000 1.328 143 M HN 0.180 nan 8.290 nan 0.000 0.405 144 I N 0.472 121.016 120.570 -0.043 0.000 2.142 144 I HA -0.256 3.913 4.170 -0.002 0.000 0.240 144 I C 2.414 178.495 176.117 -0.059 0.000 1.078 144 I CA 1.495 62.772 61.300 -0.038 0.000 1.343 144 I CB -1.566 36.444 38.000 0.018 0.000 1.046 144 I HN 0.338 nan 8.210 nan 0.000 0.405 145 K N 1.544 121.917 120.400 -0.045 0.000 2.001 145 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 145 K C 1.504 178.070 176.600 -0.056 0.000 1.048 145 K CA 1.787 58.048 56.287 -0.043 0.000 0.932 145 K CB -0.237 32.245 32.500 -0.029 0.000 0.715 145 K HN 0.172 nan 8.250 nan 0.000 0.437 146 D N -1.557 118.813 120.400 -0.050 0.000 2.348 146 D HA 0.092 4.731 4.640 -0.002 0.000 0.211 146 D C 1.309 177.583 176.300 -0.043 0.000 0.998 146 D CA 1.034 55.008 54.000 -0.044 0.000 0.873 146 D CB 0.670 41.452 40.800 -0.030 0.000 0.925 146 D HN 0.465 nan 8.370 nan 0.000 0.524 147 G N -0.563 108.205 108.800 -0.054 0.000 2.692 147 G HA2 0.136 4.095 3.960 -0.002 0.000 0.201 147 G HA3 0.136 4.095 3.960 -0.002 0.000 0.201 147 G C 1.216 176.064 174.900 -0.085 0.000 1.063 147 G CA -0.102 44.967 45.100 -0.053 0.000 0.790 147 G HN 0.189 nan 8.290 nan 0.000 0.599 148 L N 0.856 121.994 121.223 -0.143 0.000 2.920 148 L HA 0.305 4.644 4.340 -0.002 0.000 0.257 148 L C 0.166 176.824 176.870 -0.352 0.000 1.150 148 L CA 0.183 54.854 54.840 -0.281 0.000 0.959 148 L CB 1.097 42.909 42.059 -0.412 0.000 1.321 148 L HN -0.083 nan 8.230 nan 0.000 0.555 149 T N -0.128 114.313 114.554 -0.189 0.000 2.829 149 T HA 0.188 4.537 4.350 -0.002 0.000 0.282 149 T C -0.607 174.058 174.700 -0.058 0.000 0.990 149 T CA -0.330 61.706 62.100 -0.106 0.000 1.028 149 T CB 2.085 70.918 68.868 -0.059 0.000 0.951 149 T HN -0.040 nan 8.240 nan 0.000 0.460 150 D N 1.563 121.963 120.400 -0.000 0.000 2.390 150 D HA 0.392 5.031 4.640 -0.002 0.000 0.249 150 D C 0.983 177.213 176.300 -0.116 0.000 1.144 150 D CA -0.273 53.732 54.000 0.009 0.000 0.880 150 D CB 0.739 41.609 40.800 0.117 0.000 1.182 150 D HN 0.542 nan 8.370 nan 0.000 0.451 151 A N 3.252 125.906 122.820 -0.277 0.000 2.119 151 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 151 A C 1.265 178.497 177.584 -0.587 0.000 1.152 151 A CA 0.645 52.400 52.037 -0.470 0.000 0.708 151 A CB -0.407 18.220 19.000 -0.621 0.000 0.805 151 A HN 0.633 nan 8.150 nan 0.000 0.460 152 F N -2.753 117.098 119.950 -0.165 0.000 2.274 152 F HA 0.138 4.661 4.527 -0.006 0.000 0.288 152 F C 1.716 177.192 175.800 -0.541 0.000 1.069 152 F CA 0.805 58.596 58.000 -0.347 0.000 1.343 152 F CB -0.357 38.405 39.000 -0.396 0.000 1.089 152 F HN 0.214 nan 8.300 nan 0.000 0.517 153 Y N -0.606 119.591 120.300 -0.172 0.000 2.449 153 Y HA 0.385 4.935 4.550 -0.000 0.000 0.254 153 Y C 1.979 177.565 175.900 -0.522 0.000 1.140 153 Y CA 0.215 58.028 58.100 -0.478 0.000 1.272 153 Y CB 0.261 38.117 38.460 -1.007 0.000 1.114 153 Y HN 0.162 nan 8.280 nan 0.000 0.525 154 G N -0.115 108.550 108.800 -0.224 0.000 2.205 154 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.261 154 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.261 154 G C -0.059 174.851 174.900 0.017 0.000 0.980 154 G CA 0.482 45.525 45.100 -0.095 0.000 0.632 154 G HN 0.391 nan 8.290 nan 0.000 0.533 155 Y N -0.113 120.259 120.300 0.120 0.000 2.488 155 Y HA 0.825 5.375 4.550 -0.000 0.000 0.325 155 Y C 0.526 176.482 175.900 0.093 0.000 1.204 155 Y CA -2.940 55.225 58.100 0.109 0.000 1.229 155 Y CB 0.296 38.814 38.460 0.096 0.000 1.274 155 Y HN 0.256 nan 8.280 nan 0.000 0.493 156 H N 2.552 121.784 119.070 0.271 0.000 2.757 156 H HA 0.089 4.645 4.556 -0.001 0.000 0.370 156 H C 1.110 176.423 175.328 -0.025 0.000 1.172 156 H CA 0.138 56.260 56.048 0.124 0.000 1.426 156 H CB 1.098 30.968 29.762 0.180 0.000 1.438 156 H HN 0.828 nan 8.280 nan 0.000 0.612 157 M N 2.931 122.587 119.600 0.094 0.000 2.144 157 M HA -0.125 4.354 4.480 -0.002 0.000 0.260 157 M C 2.330 178.410 176.300 -0.367 0.000 1.067 157 M CA 1.463 56.795 55.300 0.053 0.000 1.095 157 M CB -1.552 31.167 32.600 0.197 0.000 1.365 157 M HN 0.795 nan 8.290 nan 0.000 0.406 158 G N -0.386 108.006 108.800 -0.679 0.000 2.475 158 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.220 158 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.220 158 G C 1.538 175.723 174.900 -1.191 0.000 1.125 158 G CA 1.582 45.535 45.100 -1.912 0.000 0.755 158 G HN 0.433 nan 8.290 nan 0.000 0.565 159 T N 0.756 114.870 114.554 -0.733 0.000 2.904 159 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 159 T C 2.789 177.126 174.700 -0.605 0.000 1.059 159 T CA 1.870 63.617 62.100 -0.588 0.000 1.137 159 T CB -0.399 68.080 68.868 -0.649 0.000 0.879 159 T HN 0.595 nan 8.240 nan 0.000 0.467 160 T N 0.641 114.917 114.554 -0.463 0.000 2.915 160 T HA 0.081 4.431 4.350 -0.002 0.000 0.269 160 T C 2.202 176.681 174.700 -0.369 0.000 1.071 160 T CA 1.011 62.930 62.100 -0.302 0.000 1.132 160 T CB -0.397 68.406 68.868 -0.109 0.000 0.878 160 T HN 0.298 nan 8.240 nan 0.000 0.479 161 A N 1.793 124.243 122.820 -0.617 0.000 1.897 161 A HA -0.018 4.301 4.320 -0.002 0.000 0.215 161 A C 2.458 179.817 177.584 -0.376 0.000 1.181 161 A CA 1.212 52.880 52.037 -0.615 0.000 0.620 161 A CB -0.525 17.746 19.000 -1.215 0.000 0.821 161 A HN 0.442 nan 8.150 nan 0.000 0.443 162 E N 0.671 120.649 120.200 -0.371 0.000 2.118 162 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 162 E C 1.660 178.156 176.600 -0.173 0.000 0.992 162 E CA 1.202 57.467 56.400 -0.225 0.000 0.804 162 E CB -0.422 29.150 29.700 -0.214 0.000 0.741 162 E HN 0.554 nan 8.360 nan 0.000 0.458 163 N N 0.349 118.921 118.700 -0.213 0.000 2.120 163 N HA -0.113 4.626 4.740 -0.002 0.000 0.188 163 N C 1.984 177.470 175.510 -0.039 0.000 1.024 163 N CA 0.717 53.684 53.050 -0.138 0.000 0.852 163 N CB -0.346 38.041 38.487 -0.166 0.000 1.003 163 N HN 0.012 nan 8.380 nan 0.000 0.424 164 V N 1.305 121.186 119.914 -0.054 0.000 2.453 164 V HA -0.110 4.009 4.120 -0.002 0.000 0.247 164 V C 2.330 178.490 176.094 0.110 0.000 1.048 164 V CA 1.552 63.877 62.300 0.040 0.000 1.049 164 V CB -0.850 30.888 31.823 -0.143 0.000 0.672 164 V HN 0.272 nan 8.190 nan 0.000 0.457 165 A N 0.027 122.843 122.820 -0.007 0.000 1.940 165 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 165 A C 2.279 179.906 177.584 0.071 0.000 1.176 165 A CA 1.983 54.031 52.037 0.019 0.000 0.631 165 A CB -0.357 18.623 19.000 -0.033 0.000 0.814 165 A HN 0.575 nan 8.150 nan 0.000 0.446 166 K N -0.950 119.476 120.400 0.042 0.000 2.031 166 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 166 K C 2.357 178.984 176.600 0.044 0.000 1.049 166 K CA 1.361 57.664 56.287 0.028 0.000 0.939 166 K CB -0.204 32.290 32.500 -0.009 0.000 0.717 166 K HN 0.609 nan 8.250 nan 0.000 0.438 167 Q N -0.305 119.543 119.800 0.080 0.000 2.181 167 Q HA -0.169 4.170 4.340 -0.002 0.000 0.205 167 Q C 0.902 176.836 176.000 -0.110 0.000 0.980 167 Q CA 1.555 57.354 55.803 -0.006 0.000 0.862 167 Q CB 0.084 28.853 28.738 0.051 0.000 0.905 167 Q HN 0.384 nan 8.270 nan 0.000 0.429 168 W N 0.153 121.424 121.300 -0.048 0.000 3.220 168 W HA 0.269 4.927 4.660 -0.003 0.000 0.328 168 W C -0.124 176.375 176.519 -0.034 0.000 1.205 168 W CA -0.244 57.076 57.345 -0.042 0.000 1.773 168 W CB 0.446 29.877 29.460 -0.047 0.000 1.086 168 W HN 0.096 nan 8.180 nan 0.000 0.622 169 Q N 0.487 120.369 119.800 0.136 0.000 2.451 169 Q HA -0.211 4.128 4.340 -0.002 0.000 0.305 169 Q C -0.497 175.553 176.000 0.083 0.000 1.345 169 Q CA 0.357 56.205 55.803 0.074 0.000 0.854 169 Q CB -2.015 26.743 28.738 0.032 0.000 1.162 169 Q HN 0.299 nan 8.270 nan 0.000 0.440 170 L N 1.130 122.409 121.223 0.093 0.000 2.281 170 L HA 0.289 4.628 4.340 -0.002 0.000 0.285 170 L C 1.042 177.935 176.870 0.038 0.000 1.074 170 L CA -0.360 54.516 54.840 0.061 0.000 0.817 170 L CB 1.010 43.090 42.059 0.035 0.000 1.168 170 L HN 0.205 nan 8.230 nan 0.000 0.434 171 S N 2.180 117.903 115.700 0.039 0.000 2.614 171 S HA 0.211 4.681 4.470 -0.002 0.000 0.265 171 S C 1.004 175.625 174.600 0.035 0.000 1.303 171 S CA -0.718 57.501 58.200 0.033 0.000 1.000 171 S CB 1.575 64.795 63.200 0.034 0.000 0.935 171 S HN 0.682 nan 8.310 nan 0.000 0.551 172 R N 0.963 121.482 120.500 0.032 0.000 2.117 172 R HA -0.140 4.199 4.340 -0.002 0.000 0.243 172 R C 1.094 177.422 176.300 0.048 0.000 1.143 172 R CA 2.354 58.477 56.100 0.038 0.000 0.968 172 R CB -1.208 29.111 30.300 0.031 0.000 0.863 172 R HN 0.792 nan 8.270 nan 0.000 0.444 173 D N -0.238 120.189 120.400 0.044 0.000 2.123 173 D HA -0.121 4.518 4.640 -0.002 0.000 0.200 173 D C 1.657 177.995 176.300 0.064 0.000 0.976 173 D CA 1.321 55.351 54.000 0.050 0.000 0.831 173 D CB -0.296 40.528 40.800 0.041 0.000 0.974 173 D HN 0.508 nan 8.370 nan 0.000 0.469 174 E N 0.507 120.745 120.200 0.064 0.000 2.118 174 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 174 E C 1.865 178.530 176.600 0.108 0.000 0.992 174 E CA 1.050 57.499 56.400 0.081 0.000 0.804 174 E CB 0.145 29.885 29.700 0.068 0.000 0.741 174 E HN 0.313 nan 8.360 nan 0.000 0.458 175 Q N 0.084 119.935 119.800 0.086 0.000 2.016 175 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 175 Q C 1.936 178.030 176.000 0.158 0.000 0.978 175 Q CA 1.429 57.294 55.803 0.103 0.000 0.833 175 Q CB 0.002 28.780 28.738 0.066 0.000 0.895 175 Q HN 0.292 nan 8.270 nan 0.000 0.427 176 D N 0.763 121.233 120.400 0.116 0.000 2.123 176 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 176 D C 1.788 178.155 176.300 0.113 0.000 0.992 176 D CA 1.427 55.491 54.000 0.106 0.000 0.833 176 D CB -0.280 40.563 40.800 0.072 0.000 0.954 176 D HN 0.273 nan 8.370 nan 0.000 0.455 177 A N 0.454 123.342 122.820 0.113 0.000 1.883 177 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 177 A C 2.180 179.835 177.584 0.120 0.000 1.186 177 A CA 1.269 53.365 52.037 0.098 0.000 0.624 177 A CB -1.151 17.905 19.000 0.094 0.000 0.822 177 A HN 0.259 nan 8.150 nan 0.000 0.444 178 F N 0.845 120.818 119.950 0.037 0.000 2.091 178 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 178 F C 2.575 178.399 175.800 0.040 0.000 1.103 178 F CA 1.543 59.568 58.000 0.041 0.000 1.228 178 F CB -0.362 38.667 39.000 0.048 0.000 0.984 178 F HN 0.267 nan 8.300 nan 0.000 0.477 179 A N -0.302 122.666 122.820 0.247 0.000 1.858 179 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 179 A C 2.306 179.905 177.584 0.024 0.000 1.190 179 A CA 2.020 54.147 52.037 0.149 0.000 0.617 179 A CB -1.406 17.692 19.000 0.164 0.000 0.827 179 A HN 0.265 nan 8.150 nan 0.000 0.443 180 V N -0.028 119.898 119.914 0.021 0.000 2.287 180 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 180 V C 3.089 179.150 176.094 -0.054 0.000 1.053 180 V CA 2.075 64.368 62.300 -0.011 0.000 1.027 180 V CB -1.308 30.517 31.823 0.003 0.000 0.646 180 V HN 0.640 nan 8.190 nan 0.000 0.447 181 A N -0.701 122.066 122.820 -0.087 0.000 1.917 181 A HA -0.295 4.025 4.320 -0.002 0.000 0.219 181 A C 2.567 180.046 177.584 -0.175 0.000 1.182 181 A CA 2.515 54.469 52.037 -0.137 0.000 0.633 181 A CB -0.894 17.996 19.000 -0.183 0.000 0.819 181 A HN 0.514 nan 8.150 nan 0.000 0.448 182 S N -0.822 114.740 115.700 -0.230 0.000 2.356 182 S HA -0.247 4.222 4.470 -0.002 0.000 0.223 182 S C 2.174 176.726 174.600 -0.079 0.000 1.032 182 S CA 1.773 59.865 58.200 -0.181 0.000 1.005 182 S CB -0.409 62.694 63.200 -0.161 0.000 0.867 182 S HN 0.694 nan 8.310 nan 0.000 0.449 183 Q N 0.490 120.254 119.800 -0.060 0.000 2.084 183 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 183 Q C 2.071 178.036 176.000 -0.059 0.000 0.978 183 Q CA 1.858 57.633 55.803 -0.047 0.000 0.844 183 Q CB -0.370 28.342 28.738 -0.044 0.000 0.898 183 Q HN 0.692 nan 8.270 nan 0.000 0.426 184 N N 0.334 118.994 118.700 -0.067 0.000 2.142 184 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 184 N C 1.582 177.045 175.510 -0.079 0.000 1.023 184 N CA 0.807 53.813 53.050 -0.072 0.000 0.852 184 N CB 0.075 38.524 38.487 -0.063 0.000 0.998 184 N HN 0.133 nan 8.380 nan 0.000 0.424 185 K N 0.968 121.321 120.400 -0.079 0.000 2.026 185 K HA -0.083 4.236 4.320 -0.002 0.000 0.208 185 K C 2.230 178.789 176.600 -0.067 0.000 1.048 185 K CA 1.282 57.521 56.287 -0.080 0.000 0.929 185 K CB -0.205 32.245 32.500 -0.083 0.000 0.713 185 K HN 0.147 nan 8.250 nan 0.000 0.439 186 A N 1.676 124.486 122.820 -0.016 0.000 1.902 186 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 186 A C 2.114 179.710 177.584 0.020 0.000 1.181 186 A CA 1.689 53.773 52.037 0.079 0.000 0.623 186 A CB -0.466 18.609 19.000 0.124 0.000 0.818 186 A HN 0.410 nan 8.150 nan 0.000 0.443 187 E N -0.201 119.955 120.200 -0.073 0.000 2.077 187 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 187 E C 2.209 178.709 176.600 -0.166 0.000 0.989 187 E CA 0.957 57.248 56.400 -0.182 0.000 0.800 187 E CB -0.241 29.306 29.700 -0.255 0.000 0.746 187 E HN 0.535 nan 8.360 nan 0.000 0.452 188 A N 1.392 124.131 122.820 -0.134 0.000 1.883 188 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 188 A C 2.416 179.903 177.584 -0.162 0.000 1.186 188 A CA 2.078 54.038 52.037 -0.129 0.000 0.624 188 A CB -0.866 18.068 19.000 -0.110 0.000 0.822 188 A HN 0.413 nan 8.150 nan 0.000 0.444 189 A N -0.846 121.843 122.820 -0.219 0.000 1.877 189 A HA -0.237 4.083 4.320 -0.002 0.000 0.216 189 A C 2.236 179.576 177.584 -0.407 0.000 1.186 189 A CA 1.955 53.754 52.037 -0.397 0.000 0.620 189 A CB -0.641 17.973 19.000 -0.643 0.000 0.822 189 A HN 0.693 nan 8.150 nan 0.000 0.443 190 Q N -0.525 119.145 119.800 -0.217 0.000 2.084 190 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 190 Q C 2.100 178.083 176.000 -0.027 0.000 0.978 190 Q CA 1.978 57.789 55.803 0.014 0.000 0.844 190 Q CB -0.142 28.699 28.738 0.172 0.000 0.898 190 Q HN 0.633 nan 8.270 nan 0.000 0.426 191 K N -0.099 120.259 120.400 -0.070 0.000 2.097 191 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 191 K C 1.325 177.892 176.600 -0.054 0.000 1.050 191 K CA 1.436 57.695 56.287 -0.047 0.000 0.938 191 K CB 0.198 32.658 32.500 -0.066 0.000 0.718 191 K HN 0.226 nan 8.250 nan 0.000 0.442 192 D N -0.774 119.571 120.400 -0.091 0.000 2.371 192 D HA -0.000 4.639 4.640 -0.002 0.000 0.221 192 D C 0.821 177.069 176.300 -0.087 0.000 0.986 192 D CA 1.071 55.018 54.000 -0.089 0.000 0.899 192 D CB 0.418 41.151 40.800 -0.112 0.000 0.902 192 D HN 0.455 nan 8.370 nan 0.000 0.530 193 G N 1.044 109.790 108.800 -0.090 0.000 2.136 193 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.242 193 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.242 193 G C 1.080 175.916 174.900 -0.105 0.000 0.989 193 G CA 0.057 45.118 45.100 -0.065 0.000 0.682 193 G HN 0.331 nan 8.290 nan 0.000 0.522 194 R N -1.080 119.288 120.500 -0.220 0.000 2.339 194 R HA 0.183 4.522 4.340 -0.002 0.000 0.199 194 R C 1.330 177.483 176.300 -0.245 0.000 1.018 194 R CA 0.697 56.638 56.100 -0.265 0.000 1.036 194 R CB -0.173 29.913 30.300 -0.356 0.000 0.899 194 R HN 0.419 nan 8.270 nan 0.000 0.473 195 F N 0.063 119.978 119.950 -0.058 0.000 2.731 195 F HA 0.171 4.698 4.527 -0.001 0.000 0.298 195 F C 1.691 177.420 175.800 -0.119 0.000 1.106 195 F CA -0.031 57.924 58.000 -0.074 0.000 1.329 195 F CB 0.155 39.131 39.000 -0.040 0.000 1.100 195 F HN -0.196 nan 8.300 nan 0.000 0.592 196 K N 0.319 120.745 120.400 0.044 0.000 2.103 196 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 196 K C 1.453 177.973 176.600 -0.133 0.000 1.048 196 K CA 1.681 57.953 56.287 -0.025 0.000 0.930 196 K CB -0.188 32.298 32.500 -0.023 0.000 0.716 196 K HN 0.104 nan 8.250 nan 0.000 0.444 197 D N 0.913 121.169 120.400 -0.239 0.000 2.084 197 D HA -0.187 4.452 4.640 -0.002 0.000 0.194 197 D C 1.945 177.729 176.300 -0.861 0.000 0.990 197 D CA 1.491 55.196 54.000 -0.492 0.000 0.826 197 D CB -0.188 40.282 40.800 -0.550 0.000 0.971 197 D HN 0.458 nan 8.370 nan 0.000 0.453 198 E N 0.510 120.157 120.200 -0.922 0.000 2.152 198 E HA -0.094 4.256 4.350 -0.002 0.000 0.192 198 E C 0.851 177.321 176.600 -0.217 0.000 0.983 198 E CA 0.368 56.348 56.400 -0.700 0.000 0.818 198 E CB -0.050 29.535 29.700 -0.193 0.000 0.758 198 E HN 0.254 nan 8.360 nan 0.000 0.467 199 I N 2.603 123.087 120.570 -0.144 0.000 2.496 199 I HA 0.063 4.232 4.170 -0.002 0.000 0.285 199 I C -0.186 175.915 176.117 -0.027 0.000 1.080 199 I CA -0.505 60.766 61.300 -0.048 0.000 1.404 199 I CB 1.605 39.600 38.000 -0.009 0.000 1.403 199 I HN -0.022 nan 8.210 nan 0.000 0.539 200 V N 9.321 129.242 119.914 0.012 0.000 2.398 200 V HA 0.446 4.565 4.120 -0.002 0.000 0.286 200 V C -2.163 173.977 176.094 0.076 0.000 1.026 200 V CA -2.051 60.270 62.300 0.034 0.000 0.868 200 V CB 1.746 33.594 31.823 0.041 0.000 0.982 200 V HN 0.528 nan 8.190 nan 0.000 0.443 201 P HA 0.154 nan 4.420 nan 0.000 0.268 201 P C -1.393 176.004 177.300 0.162 0.000 1.208 201 P CA 0.306 63.467 63.100 0.102 0.000 0.777 201 P CB 0.184 31.914 31.700 0.050 0.000 0.875 202 F N 2.641 122.632 119.950 0.069 0.000 2.529 202 F HA 0.512 5.038 4.527 -0.001 0.000 0.320 202 F C -0.790 175.062 175.800 0.086 0.000 1.118 202 F CA -0.921 57.111 58.000 0.053 0.000 0.915 202 F CB 0.965 39.975 39.000 0.016 0.000 1.161 202 F HN 0.099 nan 8.300 nan 0.000 0.445 203 I N 7.361 127.446 120.570 -0.808 0.000 2.291 203 I HA 0.214 4.383 4.170 -0.002 0.000 0.290 203 I C -0.663 175.108 176.117 -0.576 0.000 1.050 203 I CA -0.876 60.135 61.300 -0.483 0.000 1.245 203 I CB 1.218 39.018 38.000 -0.333 0.000 1.405 203 I HN 0.273 nan 8.210 nan 0.000 0.478 204 V N 7.819 127.675 119.914 -0.098 0.000 2.370 204 V HA 0.081 4.200 4.120 -0.002 0.000 0.257 204 V C 0.671 176.774 176.094 0.015 0.000 1.064 204 V CA -0.684 61.681 62.300 0.107 0.000 0.975 204 V CB -0.197 31.794 31.823 0.280 0.000 1.067 204 V HN 0.575 nan 8.190 nan 0.000 0.485 205 K N 3.860 124.246 120.400 -0.022 0.000 2.401 205 K HA 0.492 4.811 4.320 -0.002 0.000 0.278 205 K C 0.411 177.020 176.600 0.016 0.000 1.018 205 K CA 0.133 56.409 56.287 -0.019 0.000 0.981 205 K CB 1.244 33.727 32.500 -0.029 0.000 0.933 205 K HN 0.823 nan 8.250 nan 0.000 0.477 206 G N 2.140 110.944 108.800 0.008 0.000 2.766 206 G HA2 0.186 4.145 3.960 -0.002 0.000 0.297 206 G HA3 0.186 4.145 3.960 -0.002 0.000 0.297 206 G C 0.787 175.691 174.900 0.005 0.000 1.431 206 G CA -0.846 44.262 45.100 0.013 0.000 1.042 206 G HN 0.447 nan 8.290 nan 0.000 0.542 207 R N 1.856 122.360 120.500 0.007 0.000 2.206 207 R HA -0.207 4.132 4.340 -0.002 0.000 0.240 207 R C 0.195 176.495 176.300 0.001 0.000 1.117 207 R CA 1.255 57.357 56.100 0.003 0.000 0.915 207 R CB -0.889 29.413 30.300 0.004 0.000 0.888 207 R HN 0.446 nan 8.270 nan 0.000 0.432 208 K N 1.747 122.147 120.400 0.001 0.000 2.229 208 K HA 0.352 4.672 4.320 -0.002 0.000 0.247 208 K C -0.318 176.282 176.600 -0.001 0.000 1.117 208 K CA 0.414 56.700 56.287 -0.001 0.000 1.036 208 K CB 0.774 33.274 32.500 -0.001 0.000 1.654 208 K HN 0.663 nan 8.250 nan 0.000 0.405 209 G N 2.576 111.374 108.800 -0.003 0.000 3.322 209 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.686 209 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.686 209 G C -1.129 173.768 174.900 -0.004 0.000 1.015 209 G CA -1.107 43.990 45.100 -0.005 0.000 0.826 209 G HN 0.462 nan 8.290 nan 0.000 0.538 210 D N 0.679 121.072 120.400 -0.011 0.000 2.302 210 D HA 0.596 5.235 4.640 -0.002 0.000 0.248 210 D C 0.870 177.163 176.300 -0.011 0.000 1.094 210 D CA 0.308 54.298 54.000 -0.017 0.000 0.897 210 D CB 1.272 42.051 40.800 -0.035 0.000 1.200 210 D HN 0.512 nan 8.370 nan 0.000 0.429 211 I N 1.013 121.582 120.570 -0.001 0.000 2.465 211 I HA 0.164 4.333 4.170 -0.002 0.000 0.291 211 I C 0.045 176.175 176.117 0.022 0.000 1.014 211 I CA -0.584 60.724 61.300 0.013 0.000 1.093 211 I CB 2.028 40.044 38.000 0.027 0.000 1.267 211 I HN 0.028 nan 8.210 nan 0.000 0.431 212 T N 5.718 120.283 114.554 0.018 0.000 2.727 212 T HA 0.316 4.665 4.350 -0.002 0.000 0.298 212 T C -0.090 174.653 174.700 0.072 0.000 0.942 212 T CA -0.342 61.778 62.100 0.033 0.000 0.997 212 T CB 0.673 69.549 68.868 0.012 0.000 0.917 212 T HN 0.183 nan 8.240 nan 0.000 0.487 213 V N 5.161 125.167 119.914 0.152 0.000 2.318 213 V HA 0.322 4.441 4.120 -0.002 0.000 0.271 213 V C 0.311 176.512 176.094 0.179 0.000 1.030 213 V CA -0.651 61.744 62.300 0.159 0.000 0.844 213 V CB 0.907 32.864 31.823 0.223 0.000 1.015 213 V HN 0.982 nan 8.190 nan 0.000 0.460 214 D N 2.722 123.183 120.400 0.102 0.000 2.594 214 D HA 0.428 5.067 4.640 -0.002 0.000 0.256 214 D C -0.045 176.294 176.300 0.066 0.000 1.393 214 D CA 0.111 54.166 54.000 0.091 0.000 0.797 214 D CB 0.878 41.717 40.800 0.066 0.000 1.110 214 D HN 0.548 nan 8.370 nan 0.000 0.495 215 A N 0.144 122.997 122.820 0.055 0.000 2.422 215 A HA 0.493 4.812 4.320 -0.002 0.000 0.302 215 A C -1.020 176.580 177.584 0.027 0.000 1.041 215 A CA -0.823 51.244 52.037 0.050 0.000 0.708 215 A CB 1.249 20.285 19.000 0.060 0.000 1.257 215 A HN 0.004 nan 8.150 nan 0.000 0.414 216 D N 2.392 122.799 120.400 0.011 0.000 2.426 216 D HA 0.042 4.681 4.640 -0.002 0.000 0.261 216 D C 1.122 177.446 176.300 0.041 0.000 1.245 216 D CA 0.621 54.617 54.000 -0.007 0.000 0.917 216 D CB 0.875 41.623 40.800 -0.087 0.000 1.123 216 D HN 0.767 nan 8.370 nan 0.000 0.508 217 E N 1.714 121.931 120.200 0.028 0.000 2.442 217 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 217 E C 1.250 177.908 176.600 0.096 0.000 1.030 217 E CA 0.222 56.642 56.400 0.033 0.000 0.869 217 E CB -0.098 29.583 29.700 -0.031 0.000 0.857 217 E HN 0.505 nan 8.360 nan 0.000 0.505 218 Y N 1.632 121.928 120.300 -0.007 0.000 2.511 218 Y HA 0.285 4.835 4.550 -0.001 0.000 0.279 218 Y C 0.326 176.249 175.900 0.039 0.000 1.157 218 Y CA -0.512 57.596 58.100 0.013 0.000 1.300 218 Y CB 0.373 38.839 38.460 0.011 0.000 1.052 218 Y HN -0.105 nan 8.280 nan 0.000 0.529 219 I N 5.097 125.678 120.570 0.018 0.000 2.421 219 I HA 0.068 4.237 4.170 -0.002 0.000 0.291 219 I C 0.170 176.320 176.117 0.055 0.000 1.089 219 I CA -0.017 61.282 61.300 -0.002 0.000 1.354 219 I CB 0.185 38.233 38.000 0.080 0.000 1.413 219 I HN 0.150 nan 8.210 nan 0.000 0.513 220 R N 4.921 125.405 120.500 -0.027 0.000 2.500 220 R HA 0.468 4.807 4.340 -0.002 0.000 0.275 220 R C -1.023 175.397 176.300 0.199 0.000 1.051 220 R CA -0.684 55.462 56.100 0.077 0.000 1.088 220 R CB 0.748 31.020 30.300 -0.047 0.000 1.063 220 R HN 0.424 nan 8.270 nan 0.000 0.511 221 H N -0.369 118.674 119.070 -0.044 0.000 2.472 221 H HA 0.312 4.867 4.556 -0.002 0.000 0.338 221 H C 0.613 175.924 175.328 -0.028 0.000 1.133 221 H CA -0.239 55.792 56.048 -0.029 0.000 1.216 221 H CB 1.792 31.542 29.762 -0.020 0.000 1.497 221 H HN 0.976 nan 8.280 nan 0.000 0.500 222 G N 1.446 110.287 108.800 0.067 0.000 2.366 222 G HA2 -0.108 3.852 3.960 -0.002 0.000 0.299 222 G HA3 -0.108 3.852 3.960 -0.002 0.000 0.299 222 G C 0.226 175.139 174.900 0.020 0.000 1.020 222 G CA 0.304 45.424 45.100 0.033 0.000 1.026 222 G HN 0.853 nan 8.290 nan 0.000 0.512 223 A N 0.234 123.059 122.820 0.008 0.000 2.331 223 A HA 0.854 5.173 4.320 -0.002 0.000 0.283 223 A C 0.818 178.401 177.584 -0.002 0.000 1.142 223 A CA 0.658 52.695 52.037 -0.000 0.000 0.812 223 A CB 0.676 19.669 19.000 -0.011 0.000 1.074 223 A HN 1.746 nan 8.150 nan 0.000 0.497 224 T N 0.559 115.113 114.554 0.001 0.000 2.929 224 T HA 0.415 4.764 4.350 -0.002 0.000 0.284 224 T C 1.066 175.770 174.700 0.007 0.000 1.014 224 T CA -0.590 61.512 62.100 0.003 0.000 1.051 224 T CB 0.988 69.859 68.868 0.004 0.000 1.028 224 T HN 0.614 nan 8.240 nan 0.000 0.485 225 L N 0.641 121.870 121.223 0.009 0.000 2.079 225 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 225 L C 1.775 178.654 176.870 0.016 0.000 1.081 225 L CA 1.904 56.753 54.840 0.015 0.000 0.752 225 L CB -0.463 41.606 42.059 0.015 0.000 0.896 225 L HN 0.725 nan 8.230 nan 0.000 0.433 226 D N -0.240 120.167 120.400 0.012 0.000 2.087 226 D HA -0.193 4.446 4.640 -0.002 0.000 0.192 226 D C 2.453 178.760 176.300 0.011 0.000 0.993 226 D CA 1.852 55.858 54.000 0.011 0.000 0.828 226 D CB -0.273 40.532 40.800 0.008 0.000 0.968 226 D HN 0.504 nan 8.370 nan 0.000 0.448 227 S N 0.090 115.796 115.700 0.009 0.000 2.370 227 S HA -0.252 4.217 4.470 -0.002 0.000 0.226 227 S C 2.045 176.653 174.600 0.013 0.000 1.033 227 S CA 1.448 59.654 58.200 0.009 0.000 1.011 227 S CB -0.469 62.735 63.200 0.006 0.000 0.852 227 S HN 0.165 nan 8.310 nan 0.000 0.457 228 M N 2.864 122.474 119.600 0.017 0.000 2.065 228 M HA 0.030 4.509 4.480 -0.002 0.000 0.259 228 M C 2.275 178.592 176.300 0.028 0.000 1.069 228 M CA 1.936 57.252 55.300 0.026 0.000 1.110 228 M CB -0.966 31.653 32.600 0.032 0.000 1.328 228 M HN 0.404 nan 8.290 nan 0.000 0.405 229 A N -0.675 122.160 122.820 0.025 0.000 2.070 229 A HA -0.169 4.151 4.320 -0.002 0.000 0.220 229 A C 2.013 179.608 177.584 0.019 0.000 1.159 229 A CA 1.730 53.782 52.037 0.024 0.000 0.656 229 A CB -0.745 18.268 19.000 0.022 0.000 0.800 229 A HN 0.640 nan 8.150 nan 0.000 0.453 230 K N -0.613 119.796 120.400 0.015 0.000 2.444 230 K HA 0.262 4.581 4.320 -0.002 0.000 0.193 230 K C -0.201 176.404 176.600 0.008 0.000 1.024 230 K CA -0.198 56.095 56.287 0.010 0.000 1.077 230 K CB -0.032 32.473 32.500 0.008 0.000 0.833 230 K HN 0.431 nan 8.250 nan 0.000 0.517 231 L N 1.619 122.849 121.223 0.012 0.000 2.439 231 L HA 0.157 4.496 4.340 -0.002 0.000 0.269 231 L C 0.477 177.349 176.870 0.002 0.000 1.179 231 L CA -0.331 54.514 54.840 0.007 0.000 0.828 231 L CB 0.486 42.553 42.059 0.014 0.000 1.106 231 L HN 0.021 nan 8.230 nan 0.000 0.467 232 R N 2.226 122.720 120.500 -0.010 0.000 2.410 232 R HA 0.315 4.655 4.340 -0.002 0.000 0.288 232 R C -2.248 174.035 176.300 -0.028 0.000 1.051 232 R CA -1.749 54.340 56.100 -0.018 0.000 1.021 232 R CB 0.594 30.878 30.300 -0.026 0.000 1.032 232 R HN 0.323 nan 8.270 nan 0.000 0.481 233 P HA -0.089 nan 4.420 nan 0.000 0.264 233 P C -0.433 176.812 177.300 -0.092 0.000 1.183 233 P CA 0.484 63.572 63.100 -0.020 0.000 0.763 233 P CB 0.796 32.495 31.700 -0.002 0.000 0.807 234 A N 1.919 124.633 122.820 -0.175 0.000 2.169 234 A HA 0.154 4.473 4.320 -0.002 0.000 0.210 234 A C 0.859 178.006 177.584 -0.729 0.000 1.168 234 A CA 0.683 52.423 52.037 -0.495 0.000 0.813 234 A CB -0.533 18.037 19.000 -0.717 0.000 0.861 234 A HN 0.506 nan 8.150 nan 0.000 0.481 235 F N -0.820 119.078 119.950 -0.088 0.000 2.798 235 F HA 0.315 4.841 4.527 -0.001 0.000 0.328 235 F C -0.116 175.635 175.800 -0.082 0.000 1.098 235 F CA -0.464 57.472 58.000 -0.107 0.000 1.172 235 F CB 1.123 40.025 39.000 -0.164 0.000 1.072 235 F HN 0.102 nan 8.300 nan 0.000 0.555 236 D N 0.108 120.542 120.400 0.056 0.000 2.300 236 D HA 0.101 4.741 4.640 -0.002 0.000 0.218 236 D C 0.476 176.779 176.300 0.004 0.000 1.326 236 D CA -0.064 53.952 54.000 0.026 0.000 0.942 236 D CB 1.065 41.874 40.800 0.015 0.000 1.495 236 D HN -0.289 nan 8.370 nan 0.000 0.545 237 K N 1.424 121.823 120.400 -0.003 0.000 2.442 237 K HA -0.136 4.183 4.320 -0.002 0.000 0.200 237 K C 0.729 177.326 176.600 -0.005 0.000 1.045 237 K CA 1.082 57.364 56.287 -0.008 0.000 0.937 237 K CB -0.109 32.387 32.500 -0.006 0.000 0.757 237 K HN 0.683 nan 8.250 nan 0.000 0.474 238 E N -2.214 117.985 120.200 -0.002 0.000 4.017 238 E HA 0.292 4.641 4.350 -0.002 0.000 0.205 238 E C 0.566 177.165 176.600 -0.002 0.000 1.054 238 E CA -0.395 56.004 56.400 -0.001 0.000 1.398 238 E CB 0.339 30.039 29.700 -0.001 0.000 1.164 238 E HN 0.037 nan 8.360 nan 0.000 0.445 239 G N -0.006 108.795 108.800 0.001 0.000 3.329 239 G HA2 0.305 4.264 3.960 -0.002 0.000 0.180 239 G HA3 0.305 4.264 3.960 -0.002 0.000 0.180 239 G C 0.517 175.421 174.900 0.007 0.000 1.640 239 G CA 0.588 45.688 45.100 0.001 0.000 1.018 239 G HN 0.150 nan 8.290 nan 0.000 0.581 240 T N -2.126 112.438 114.554 0.016 0.000 3.310 240 T HA 0.141 4.490 4.350 -0.002 0.000 0.266 240 T C -0.353 174.373 174.700 0.043 0.000 0.842 240 T CA -0.117 61.996 62.100 0.021 0.000 0.815 240 T CB 0.111 68.984 68.868 0.008 0.000 1.247 240 T HN 0.179 nan 8.240 nan 0.000 0.697 241 V N 3.810 123.761 119.914 0.062 0.000 2.465 241 V HA 0.659 4.778 4.120 -0.002 0.000 0.279 241 V C 0.587 176.787 176.094 0.176 0.000 1.045 241 V CA -0.029 62.346 62.300 0.125 0.000 0.938 241 V CB 1.227 33.108 31.823 0.097 0.000 0.986 241 V HN 0.626 nan 8.190 nan 0.000 0.467 242 T N 1.799 116.455 114.554 0.170 0.000 2.888 242 T HA 0.667 5.016 4.350 -0.002 0.000 0.288 242 T C 1.017 175.796 174.700 0.131 0.000 1.063 242 T CA -0.023 62.138 62.100 0.101 0.000 1.010 242 T CB 1.959 70.864 68.868 0.062 0.000 1.214 242 T HN 0.617 nan 8.240 nan 0.000 0.533 243 A N 0.063 122.912 122.820 0.048 0.000 2.070 243 A HA 0.244 4.563 4.320 -0.002 0.000 0.220 243 A C 2.216 179.861 177.584 0.101 0.000 1.159 243 A CA 1.716 53.791 52.037 0.065 0.000 0.656 243 A CB -1.459 17.549 19.000 0.013 0.000 0.800 243 A HN 1.129 nan 8.150 nan 0.000 0.453 244 G N 0.483 109.335 108.800 0.086 0.000 2.494 244 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.216 244 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.216 244 G C 0.952 175.919 174.900 0.112 0.000 1.140 244 G CA 0.941 46.090 45.100 0.082 0.000 0.801 244 G HN 0.763 nan 8.290 nan 0.000 0.536 245 N N -0.110 118.676 118.700 0.143 0.000 2.234 245 N HA 0.496 5.235 4.740 -0.002 0.000 0.227 245 N C 0.209 175.852 175.510 0.222 0.000 1.151 245 N CA 0.142 53.297 53.050 0.176 0.000 0.865 245 N CB 0.593 39.178 38.487 0.163 0.000 1.066 245 N HN 0.261 nan 8.380 nan 0.000 0.515 246 A N 0.002 122.954 122.820 0.219 0.000 2.322 246 A HA 0.759 5.078 4.320 -0.002 0.000 0.327 246 A C 0.324 177.914 177.584 0.010 0.000 1.134 246 A CA -0.535 51.599 52.037 0.162 0.000 0.831 246 A CB 0.682 19.906 19.000 0.373 0.000 1.288 246 A HN 0.365 nan 8.150 nan 0.000 0.472 247 S N -0.146 115.418 115.700 -0.227 0.000 2.606 247 S HA 0.552 5.021 4.470 -0.002 0.000 0.257 247 S C 0.635 175.208 174.600 -0.044 0.000 1.327 247 S CA 0.009 58.151 58.200 -0.096 0.000 0.984 247 S CB 0.526 63.614 63.200 -0.186 0.000 0.941 247 S HN 1.482 nan 8.310 nan 0.000 0.576 248 G N -0.813 107.967 108.800 -0.034 0.000 2.753 248 G HA2 0.610 4.569 3.960 -0.002 0.000 0.285 248 G HA3 0.610 4.569 3.960 -0.002 0.000 0.285 248 G C -1.076 173.682 174.900 -0.237 0.000 1.344 248 G CA -1.308 43.699 45.100 -0.156 0.000 1.050 248 G HN 0.703 nan 8.290 nan 0.000 0.532 249 L N 0.599 121.637 121.223 -0.308 0.000 2.287 249 L HA 0.481 4.820 4.340 -0.002 0.000 0.287 249 L C -0.555 176.218 176.870 -0.161 0.000 1.022 249 L CA -0.589 54.071 54.840 -0.300 0.000 0.814 249 L CB 1.452 43.099 42.059 -0.687 0.000 1.217 249 L HN 0.480 nan 8.230 nan 0.000 0.420 250 N N 0.986 119.653 118.700 -0.055 0.000 2.610 250 N HA 0.466 5.205 4.740 -0.002 0.000 0.264 250 N C -1.841 173.706 175.510 0.062 0.000 1.348 250 N CA -0.942 52.098 53.050 -0.017 0.000 0.819 250 N CB 2.030 40.438 38.487 -0.132 0.000 1.521 250 N HN 0.417 nan 8.380 nan 0.000 0.497 251 D N -0.136 120.323 120.400 0.099 0.000 2.252 251 D HA 0.743 5.383 4.640 -0.002 0.000 0.245 251 D C -0.009 176.362 176.300 0.117 0.000 1.009 251 D CA -0.274 53.798 54.000 0.121 0.000 0.870 251 D CB 1.913 42.840 40.800 0.212 0.000 1.251 251 D HN 0.665 nan 8.370 nan 0.000 0.460 252 G N -0.845 107.938 108.800 -0.029 0.000 2.340 252 G HA2 0.568 4.527 3.960 -0.002 0.000 0.300 252 G HA3 0.568 4.527 3.960 -0.002 0.000 0.300 252 G C -1.968 172.842 174.900 -0.149 0.000 1.488 252 G CA -0.276 44.766 45.100 -0.098 0.000 0.878 252 G HN 0.624 nan 8.290 nan 0.000 0.618 253 A N -0.940 121.779 122.820 -0.167 0.000 2.527 253 A HA 1.182 5.501 4.320 -0.002 0.000 0.293 253 A C -0.190 177.337 177.584 -0.096 0.000 1.117 253 A CA 0.162 52.114 52.037 -0.141 0.000 0.723 253 A CB 1.706 20.597 19.000 -0.182 0.000 1.313 253 A HN 2.679 nan 8.150 nan 0.000 0.411 254 A N -0.565 122.210 122.820 -0.075 0.000 2.594 254 A HA 0.951 5.270 4.320 -0.002 0.000 0.296 254 A C -0.600 176.959 177.584 -0.043 0.000 1.061 254 A CA 0.208 52.218 52.037 -0.045 0.000 0.689 254 A CB 0.793 19.770 19.000 -0.038 0.000 1.280 254 A HN 2.687 nan 8.150 nan 0.000 0.406 255 A N -0.007 122.802 122.820 -0.020 0.000 2.602 255 A HA 1.077 5.396 4.320 -0.002 0.000 0.290 255 A C -0.522 177.055 177.584 -0.012 0.000 1.114 255 A CA -0.074 51.945 52.037 -0.030 0.000 0.683 255 A CB 1.128 20.106 19.000 -0.037 0.000 1.281 255 A HN 2.682 nan 8.150 nan 0.000 0.416 256 A N -0.202 122.599 122.820 -0.032 0.000 2.475 256 A HA 0.723 5.042 4.320 -0.002 0.000 0.301 256 A C -1.456 176.107 177.584 -0.035 0.000 1.059 256 A CA -0.364 51.655 52.037 -0.030 0.000 0.710 256 A CB 1.287 20.262 19.000 -0.043 0.000 1.288 256 A HN 1.715 nan 8.150 nan 0.000 0.408 257 L N 2.803 124.010 121.223 -0.026 0.000 2.265 257 L HA 0.567 4.906 4.340 -0.002 0.000 0.289 257 L C -1.428 175.426 176.870 -0.027 0.000 1.033 257 L CA -0.702 54.124 54.840 -0.024 0.000 0.814 257 L CB 0.671 42.724 42.059 -0.011 0.000 1.203 257 L HN 0.575 nan 8.230 nan 0.000 0.423 258 L N 6.479 127.684 121.223 -0.030 0.000 2.334 258 L HA 0.681 5.020 4.340 -0.002 0.000 0.275 258 L C 0.084 176.944 176.870 -0.017 0.000 1.036 258 L CA -0.262 54.561 54.840 -0.027 0.000 0.807 258 L CB 1.374 43.411 42.059 -0.036 0.000 1.231 258 L HN 0.833 nan 8.230 nan 0.000 0.438 259 M N -0.168 119.425 119.600 -0.011 0.000 3.012 259 M HA 0.528 5.007 4.480 -0.002 0.000 0.272 259 M C -0.600 175.699 176.300 -0.001 0.000 1.187 259 M CA -0.767 54.530 55.300 -0.004 0.000 0.813 259 M CB 1.977 34.575 32.600 -0.003 0.000 1.626 259 M HN 0.420 nan 8.290 nan 0.000 0.507 260 S N -0.262 115.440 115.700 0.003 0.000 2.585 260 S HA 0.178 4.647 4.470 -0.002 0.000 0.273 260 S C 0.670 175.274 174.600 0.006 0.000 1.339 260 S CA 0.428 58.632 58.200 0.006 0.000 1.028 260 S CB 1.349 64.555 63.200 0.009 0.000 0.906 260 S HN 0.969 nan 8.310 nan 0.000 0.528 261 E N 1.958 122.164 120.200 0.009 0.000 2.097 261 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 261 E C 2.121 178.726 176.600 0.009 0.000 1.000 261 E CA 1.531 57.937 56.400 0.010 0.000 0.804 261 E CB -0.614 29.095 29.700 0.014 0.000 0.740 261 E HN 0.865 nan 8.360 nan 0.000 0.454 262 A N 0.780 123.606 122.820 0.010 0.000 1.877 262 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 262 A C 2.059 179.647 177.584 0.007 0.000 1.186 262 A CA 1.794 53.837 52.037 0.009 0.000 0.620 262 A CB -0.689 18.317 19.000 0.010 0.000 0.822 262 A HN 0.416 nan 8.150 nan 0.000 0.443 263 E N 0.184 120.388 120.200 0.007 0.000 2.058 263 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 263 E C 2.003 178.606 176.600 0.005 0.000 0.997 263 E CA 1.717 58.121 56.400 0.006 0.000 0.801 263 E CB -0.396 29.307 29.700 0.005 0.000 0.746 263 E HN 0.493 nan 8.360 nan 0.000 0.450 264 A N 0.216 123.039 122.820 0.004 0.000 1.908 264 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 264 A C 2.424 180.010 177.584 0.004 0.000 1.181 264 A CA 2.121 54.160 52.037 0.003 0.000 0.627 264 A CB -1.128 17.873 19.000 0.001 0.000 0.818 264 A HN 0.380 nan 8.150 nan 0.000 0.445 265 S N -0.478 115.226 115.700 0.005 0.000 2.368 265 S HA -0.185 4.284 4.470 -0.002 0.000 0.224 265 S C 2.152 176.755 174.600 0.006 0.000 1.029 265 S CA 1.326 59.529 58.200 0.006 0.000 0.988 265 S CB -0.391 62.813 63.200 0.007 0.000 0.838 265 S HN 0.622 nan 8.310 nan 0.000 0.462 266 R N 0.424 120.927 120.500 0.006 0.000 2.127 266 R HA 0.030 4.369 4.340 -0.002 0.000 0.238 266 R C 2.375 178.679 176.300 0.006 0.000 1.134 266 R CA 1.411 57.514 56.100 0.006 0.000 0.975 266 R CB -0.285 30.018 30.300 0.006 0.000 0.865 266 R HN 0.430 nan 8.270 nan 0.000 0.447 267 R N -0.197 120.306 120.500 0.006 0.000 2.313 267 R HA 0.068 4.407 4.340 -0.002 0.000 0.199 267 R C 0.922 177.225 176.300 0.006 0.000 0.958 267 R CA 0.500 56.603 56.100 0.006 0.000 1.047 267 R CB 0.358 30.661 30.300 0.005 0.000 0.955 267 R HN 0.363 nan 8.270 nan 0.000 0.481 268 G N 1.907 110.711 108.800 0.006 0.000 2.225 268 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.267 268 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.267 268 G C 0.112 175.016 174.900 0.006 0.000 1.024 268 G CA 0.028 45.132 45.100 0.006 0.000 0.784 268 G HN 0.269 nan 8.290 nan 0.000 0.507 269 I N 0.043 120.616 120.570 0.005 0.000 2.474 269 I HA 0.294 4.463 4.170 -0.002 0.000 0.287 269 I C 0.631 176.749 176.117 0.002 0.000 1.048 269 I CA -0.563 60.739 61.300 0.004 0.000 1.383 269 I CB 1.447 39.448 38.000 0.002 0.000 1.412 269 I HN 0.163 nan 8.210 nan 0.000 0.531 270 Q N 9.210 129.011 119.800 0.002 0.000 2.390 270 Q HA 0.404 4.743 4.340 -0.002 0.000 0.249 270 Q C -2.511 173.482 176.000 -0.012 0.000 0.996 270 Q CA -1.816 53.986 55.803 -0.002 0.000 0.899 270 Q CB 0.938 29.677 28.738 0.001 0.000 1.216 270 Q HN 0.224 nan 8.270 nan 0.000 0.465 271 P HA 0.008 nan 4.420 nan 0.000 0.272 271 P C 0.135 177.403 177.300 -0.053 0.000 1.223 271 P CA -0.534 62.547 63.100 -0.031 0.000 0.784 271 P CB 0.720 32.408 31.700 -0.020 0.000 0.923 272 L N 0.566 121.734 121.223 -0.092 0.000 2.131 272 L HA 0.146 4.485 4.340 -0.002 0.000 0.210 272 L C 1.283 178.097 176.870 -0.092 0.000 1.092 272 L CA 1.795 56.548 54.840 -0.145 0.000 0.759 272 L CB -1.472 40.438 42.059 -0.248 0.000 0.903 272 L HN 0.702 nan 8.230 nan 0.000 0.435 273 G N -1.863 106.904 108.800 -0.056 0.000 2.466 273 G HA2 0.369 4.328 3.960 -0.002 0.000 0.291 273 G HA3 0.369 4.328 3.960 -0.002 0.000 0.291 273 G C -1.340 173.562 174.900 0.003 0.000 1.460 273 G CA -0.899 44.190 45.100 -0.017 0.000 0.791 273 G HN -0.024 nan 8.290 nan 0.000 0.505 274 R N 0.338 120.858 120.500 0.033 0.000 2.294 274 R HA 0.584 4.923 4.340 -0.002 0.000 0.319 274 R C -0.079 176.250 176.300 0.048 0.000 0.984 274 R CA -0.761 55.363 56.100 0.040 0.000 0.861 274 R CB 0.683 31.016 30.300 0.055 0.000 1.104 274 R HN 0.403 nan 8.270 nan 0.000 0.451 275 I N 6.027 126.615 120.570 0.030 0.000 2.494 275 I HA -0.060 4.110 4.170 -0.002 0.000 0.289 275 I C 1.139 177.271 176.117 0.025 0.000 1.106 275 I CA 0.101 61.419 61.300 0.030 0.000 1.369 275 I CB 1.429 39.442 38.000 0.022 0.000 1.410 275 I HN 0.598 nan 8.210 nan 0.000 0.523 276 V N 5.533 125.442 119.914 -0.010 0.000 3.565 276 V HA 0.163 4.282 4.120 -0.002 0.000 0.260 276 V C 0.563 176.573 176.094 -0.140 0.000 1.231 276 V CA 1.179 63.429 62.300 -0.083 0.000 1.100 276 V CB 0.202 31.948 31.823 -0.128 0.000 0.807 276 V HN 0.901 nan 8.190 nan 0.000 0.454 277 S N -0.698 114.952 115.700 -0.083 0.000 2.686 277 S HA 0.434 4.903 4.470 -0.002 0.000 0.273 277 S C -1.463 173.199 174.600 0.104 0.000 1.060 277 S CA -0.361 57.818 58.200 -0.035 0.000 0.845 277 S CB 0.551 63.628 63.200 -0.205 0.000 1.086 277 S HN 1.206 nan 8.310 nan 0.000 0.461 278 W N 0.425 121.680 121.300 -0.076 0.000 3.025 278 W HA 0.858 5.514 4.660 -0.005 0.000 0.343 278 W C -1.632 174.872 176.519 -0.026 0.000 1.246 278 W CA -0.830 56.492 57.345 -0.040 0.000 1.178 278 W CB 0.958 30.405 29.460 -0.022 0.000 1.463 278 W HN 1.710 nan 8.180 nan 0.000 0.578 279 A N 1.165 123.954 122.820 -0.052 0.000 2.594 279 A HA 0.599 4.918 4.320 -0.002 0.000 0.296 279 A C -1.703 175.897 177.584 0.027 0.000 1.056 279 A CA -0.304 51.505 52.037 -0.380 0.000 0.693 279 A CB 1.476 20.315 19.000 -0.268 0.000 1.278 279 A HN 0.808 nan 8.150 nan 0.000 0.408 280 T N 0.612 115.152 114.554 -0.023 0.000 2.886 280 T HA 0.689 5.038 4.350 -0.002 0.000 0.292 280 T C -1.420 173.302 174.700 0.037 0.000 1.012 280 T CA -0.272 61.902 62.100 0.123 0.000 0.982 280 T CB 1.116 70.152 68.868 0.280 0.000 1.018 280 T HN 1.327 nan 8.240 nan 0.000 0.451 281 V N 2.802 122.745 119.914 0.048 0.000 3.049 281 V HA 0.834 4.953 4.120 -0.002 0.000 0.309 281 V C 0.693 176.812 176.094 0.042 0.000 1.148 281 V CA -0.887 61.428 62.300 0.026 0.000 0.990 281 V CB 2.261 34.088 31.823 0.005 0.000 1.039 281 V HN 1.067 nan 8.190 nan 0.000 0.430 282 G N 0.875 109.694 108.800 0.032 0.000 2.437 282 G HA2 0.774 4.733 3.960 -0.002 0.000 0.319 282 G HA3 0.774 4.733 3.960 -0.002 0.000 0.319 282 G C -0.691 174.224 174.900 0.026 0.000 1.158 282 G CA -0.217 44.903 45.100 0.034 0.000 0.899 282 G HN 1.319 nan 8.290 nan 0.000 0.502 283 V N -1.810 118.122 119.914 0.029 0.000 3.206 283 V HA 0.586 4.705 4.120 -0.002 0.000 0.305 283 V C -0.700 175.407 176.094 0.022 0.000 1.257 283 V CA -1.313 61.003 62.300 0.027 0.000 1.057 283 V CB 1.736 33.583 31.823 0.041 0.000 1.075 283 V HN 0.627 nan 8.190 nan 0.000 0.443 284 D N 2.004 122.417 120.400 0.022 0.000 2.520 284 D HA 0.171 4.810 4.640 -0.002 0.000 0.243 284 D C -1.591 174.736 176.300 0.045 0.000 1.160 284 D CA -0.985 53.028 54.000 0.023 0.000 0.877 284 D CB 1.755 42.569 40.800 0.023 0.000 1.150 284 D HN 0.412 nan 8.370 nan 0.000 0.494 285 P HA -0.160 nan 4.420 nan 0.000 0.218 285 P C 1.045 178.421 177.300 0.125 0.000 1.146 285 P CA 1.353 64.540 63.100 0.145 0.000 0.813 285 P CB 0.225 32.072 31.700 0.244 0.000 0.778 286 K N -0.554 119.857 120.400 0.019 0.000 2.148 286 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 286 K C 0.889 177.469 176.600 -0.034 0.000 1.050 286 K CA 1.317 57.544 56.287 -0.099 0.000 0.942 286 K CB -0.149 32.196 32.500 -0.259 0.000 0.724 286 K HN 0.151 nan 8.250 nan 0.000 0.446 287 V N -0.343 119.571 119.914 0.000 0.000 2.699 287 V HA 0.130 4.249 4.120 -0.002 0.000 0.311 287 V C 0.866 176.974 176.094 0.024 0.000 1.160 287 V CA -0.533 61.772 62.300 0.009 0.000 1.313 287 V CB 0.149 32.005 31.823 0.054 0.000 1.553 287 V HN 0.130 nan 8.190 nan 0.000 0.630 288 M N 0.895 120.515 119.600 0.034 0.000 2.267 288 M HA 0.178 4.658 4.480 -0.002 0.000 0.263 288 M C 1.761 178.088 176.300 0.045 0.000 1.063 288 M CA 2.517 57.850 55.300 0.056 0.000 1.090 288 M CB -1.277 31.374 32.600 0.085 0.000 1.392 288 M HN 0.337 nan 8.290 nan 0.000 0.422 289 G N 0.076 108.889 108.800 0.020 0.000 2.535 289 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.218 289 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.218 289 G C 1.483 176.361 174.900 -0.037 0.000 1.122 289 G CA 1.175 46.281 45.100 0.009 0.000 0.769 289 G HN 0.722 nan 8.290 nan 0.000 0.549 290 T N -2.116 112.420 114.554 -0.031 0.000 3.148 290 T HA 0.230 4.579 4.350 -0.002 0.000 0.253 290 T C 2.291 176.998 174.700 0.012 0.000 1.134 290 T CA 0.902 62.983 62.100 -0.032 0.000 1.051 290 T CB 0.265 69.159 68.868 0.045 0.000 0.959 290 T HN 0.150 nan 8.240 nan 0.000 0.525 291 G N 2.908 111.727 108.800 0.032 0.000 2.513 291 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.219 291 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.219 291 G C -0.560 174.372 174.900 0.053 0.000 1.160 291 G CA 0.788 45.918 45.100 0.050 0.000 0.767 291 G HN 0.464 nan 8.290 nan 0.000 0.571 292 P HA -0.066 nan 4.420 nan 0.000 0.218 292 P C 1.880 179.215 177.300 0.057 0.000 1.148 292 P CA 0.695 63.847 63.100 0.087 0.000 0.822 292 P CB -0.065 31.706 31.700 0.118 0.000 0.784 293 I N 0.061 120.636 120.570 0.008 0.000 2.052 293 I HA -0.224 3.945 4.170 -0.002 0.000 0.235 293 I C -0.455 175.658 176.117 -0.006 0.000 1.046 293 I CA 2.294 63.576 61.300 -0.029 0.000 1.308 293 I CB -2.157 35.833 38.000 -0.017 0.000 1.031 293 I HN 0.023 nan 8.210 nan 0.000 0.395 294 P HA -0.171 nan 4.420 nan 0.000 0.215 294 P C 1.418 178.724 177.300 0.011 0.000 1.153 294 P CA 1.999 65.104 63.100 0.009 0.000 0.853 294 P CB -0.088 31.622 31.700 0.015 0.000 0.788 295 A N -0.604 122.234 122.820 0.031 0.000 1.877 295 A HA -0.163 4.157 4.320 -0.002 0.000 0.216 295 A C 2.412 180.025 177.584 0.049 0.000 1.186 295 A CA 2.168 54.228 52.037 0.039 0.000 0.620 295 A CB -1.581 17.463 19.000 0.074 0.000 0.822 295 A HN 0.113 nan 8.150 nan 0.000 0.443 296 S N -0.606 115.145 115.700 0.085 0.000 2.383 296 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 296 S C 2.093 176.744 174.600 0.085 0.000 1.030 296 S CA 1.440 59.719 58.200 0.132 0.000 1.002 296 S CB -0.296 63.029 63.200 0.209 0.000 0.829 296 S HN 0.580 nan 8.310 nan 0.000 0.467 297 R N 0.843 121.364 120.500 0.034 0.000 2.075 297 R HA -0.020 4.319 4.340 -0.002 0.000 0.232 297 R C 2.391 178.689 176.300 -0.003 0.000 1.126 297 R CA 1.205 57.314 56.100 0.015 0.000 0.963 297 R CB -0.232 30.064 30.300 -0.007 0.000 0.858 297 R HN 0.095 nan 8.270 nan 0.000 0.435 298 K N 1.157 121.541 120.400 -0.027 0.000 2.026 298 K HA -0.064 4.255 4.320 -0.002 0.000 0.208 298 K C 1.829 178.370 176.600 -0.099 0.000 1.048 298 K CA 1.815 58.060 56.287 -0.070 0.000 0.929 298 K CB -0.494 31.950 32.500 -0.094 0.000 0.713 298 K HN 0.141 nan 8.250 nan 0.000 0.439 299 A N 0.782 123.553 122.820 -0.080 0.000 1.877 299 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 299 A C 2.343 179.853 177.584 -0.123 0.000 1.186 299 A CA 1.752 53.727 52.037 -0.104 0.000 0.620 299 A CB -0.820 18.165 19.000 -0.026 0.000 0.822 299 A HN 0.323 nan 8.150 nan 0.000 0.443 300 L N -0.684 120.520 121.223 -0.031 0.000 2.012 300 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 300 L C 2.749 179.595 176.870 -0.041 0.000 1.073 300 L CA 2.092 56.938 54.840 0.010 0.000 0.748 300 L CB -0.549 41.597 42.059 0.145 0.000 0.891 300 L HN 0.700 nan 8.230 nan 0.000 0.431 301 E N 0.416 120.596 120.200 -0.033 0.000 2.077 301 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 301 E C 2.330 178.877 176.600 -0.088 0.000 0.989 301 E CA 1.194 57.571 56.400 -0.039 0.000 0.800 301 E CB -0.001 29.678 29.700 -0.035 0.000 0.746 301 E HN 0.342 nan 8.360 nan 0.000 0.452 302 R N -0.137 120.282 120.500 -0.135 0.000 2.105 302 R HA -0.092 4.247 4.340 -0.002 0.000 0.239 302 R C 2.259 178.433 176.300 -0.210 0.000 1.135 302 R CA 1.274 57.274 56.100 -0.166 0.000 0.967 302 R CB -0.236 29.940 30.300 -0.208 0.000 0.861 302 R HN 0.229 nan 8.270 nan 0.000 0.442 303 A N -0.187 122.434 122.820 -0.332 0.000 2.208 303 A HA 0.183 4.502 4.320 -0.002 0.000 0.209 303 A C 1.328 178.659 177.584 -0.422 0.000 1.161 303 A CA 0.715 52.405 52.037 -0.579 0.000 0.782 303 A CB -0.075 18.172 19.000 -1.256 0.000 0.816 303 A HN 0.442 nan 8.150 nan 0.000 0.477 304 G N -2.128 106.580 108.800 -0.154 0.000 2.221 304 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.265 304 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.265 304 G C -0.355 174.728 174.900 0.304 0.000 1.041 304 G CA 0.329 45.462 45.100 0.055 0.000 0.807 304 G HN 0.375 nan 8.290 nan 0.000 0.502 305 W N 0.327 121.643 121.300 0.027 0.000 2.551 305 W HA 0.660 5.320 4.660 0.001 0.000 0.330 305 W C 0.621 177.164 176.519 0.040 0.000 1.063 305 W CA -1.860 55.507 57.345 0.036 0.000 1.222 305 W CB 0.943 30.431 29.460 0.047 0.000 1.349 305 W HN 0.022 nan 8.180 nan 0.000 0.536 306 K N 2.331 122.883 120.400 0.254 0.000 2.154 306 K HA 0.276 4.595 4.320 -0.002 0.000 0.264 306 K C 1.280 177.990 176.600 0.184 0.000 1.008 306 K CA -0.634 55.751 56.287 0.165 0.000 0.937 306 K CB 1.380 33.939 32.500 0.098 0.000 1.002 306 K HN 0.338 nan 8.250 nan 0.000 0.469 307 I N 1.137 121.807 120.570 0.165 0.000 2.315 307 I HA -0.243 3.926 4.170 -0.002 0.000 0.251 307 I C 2.009 178.237 176.117 0.186 0.000 1.125 307 I CA 1.595 63.021 61.300 0.210 0.000 1.392 307 I CB -0.419 37.676 38.000 0.159 0.000 1.065 307 I HN 0.885 nan 8.210 nan 0.000 0.424 308 G N -0.217 108.652 108.800 0.115 0.000 2.744 308 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.211 308 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.211 308 G C 1.097 176.008 174.900 0.018 0.000 1.143 308 G CA 0.249 45.394 45.100 0.075 0.000 0.788 308 G HN 0.291 nan 8.290 nan 0.000 0.534 309 D N 0.272 120.666 120.400 -0.009 0.000 2.317 309 D HA 0.035 4.674 4.640 -0.002 0.000 0.211 309 D C 1.206 177.384 176.300 -0.202 0.000 0.966 309 D CA 0.060 53.974 54.000 -0.145 0.000 0.876 309 D CB 0.229 40.874 40.800 -0.258 0.000 0.927 309 D HN 0.244 nan 8.370 nan 0.000 0.519 310 L N 1.528 122.709 121.223 -0.070 0.000 2.453 310 L HA 0.025 4.365 4.340 -0.002 0.000 0.272 310 L C 1.220 178.044 176.870 -0.077 0.000 1.182 310 L CA -0.033 54.769 54.840 -0.064 0.000 0.858 310 L CB 0.825 42.926 42.059 0.070 0.000 1.120 310 L HN -0.212 nan 8.230 nan 0.000 0.474 311 D N 2.255 122.592 120.400 -0.105 0.000 2.355 311 D HA 0.198 4.837 4.640 -0.002 0.000 0.206 311 D C -0.223 176.030 176.300 -0.078 0.000 1.010 311 D CA 0.604 54.553 54.000 -0.086 0.000 0.875 311 D CB 0.906 41.651 40.800 -0.092 0.000 0.966 311 D HN 0.119 nan 8.370 nan 0.000 0.512 312 L N 0.473 121.643 121.223 -0.088 0.000 2.549 312 L HA 0.344 4.683 4.340 -0.002 0.000 0.259 312 L C -1.726 175.057 176.870 -0.144 0.000 0.934 312 L CA -0.664 54.115 54.840 -0.103 0.000 0.865 312 L CB 2.363 44.383 42.059 -0.066 0.000 1.352 312 L HN -0.347 nan 8.230 nan 0.000 0.410 313 V N 3.477 123.250 119.914 -0.235 0.000 2.709 313 V HA 0.616 4.735 4.120 -0.002 0.000 0.308 313 V C -0.874 175.072 176.094 -0.246 0.000 1.062 313 V CA -0.635 61.455 62.300 -0.349 0.000 0.901 313 V CB 2.175 33.497 31.823 -0.834 0.000 1.003 313 V HN 0.658 nan 8.190 nan 0.000 0.425 314 E N 3.324 123.427 120.200 -0.161 0.000 2.183 314 E HA 0.563 4.912 4.350 -0.002 0.000 0.250 314 E C -0.489 176.086 176.600 -0.042 0.000 0.901 314 E CA -0.257 56.099 56.400 -0.073 0.000 0.741 314 E CB 1.837 31.527 29.700 -0.018 0.000 1.182 314 E HN 0.736 nan 8.360 nan 0.000 0.425 315 A N 3.554 126.362 122.820 -0.021 0.000 2.273 315 A HA 0.259 4.578 4.320 -0.002 0.000 0.320 315 A C -0.045 177.611 177.584 0.121 0.000 1.358 315 A CA -0.731 51.360 52.037 0.091 0.000 0.910 315 A CB 0.325 19.439 19.000 0.190 0.000 1.159 315 A HN 0.426 nan 8.150 nan 0.000 0.526 316 D N 1.924 122.388 120.400 0.107 0.000 2.488 316 D HA 0.080 4.719 4.640 -0.002 0.000 0.238 316 D C 0.065 176.450 176.300 0.143 0.000 1.138 316 D CA 0.931 54.992 54.000 0.100 0.000 0.873 316 D CB 0.608 41.459 40.800 0.085 0.000 1.183 316 D HN 0.571 nan 8.370 nan 0.000 0.458 317 E N 2.752 123.047 120.200 0.158 0.000 2.282 317 E HA 0.324 4.673 4.350 -0.002 0.000 0.247 317 E C 0.456 177.121 176.600 0.109 0.000 1.113 317 E CA -0.528 55.979 56.400 0.178 0.000 1.095 317 E CB 0.979 30.842 29.700 0.272 0.000 1.328 317 E HN 0.515 nan 8.360 nan 0.000 0.463 318 A N 2.442 125.285 122.820 0.040 0.000 1.877 318 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 318 A C 0.324 177.500 177.584 -0.680 0.000 1.186 318 A CA 1.153 53.024 52.037 -0.276 0.000 0.620 318 A CB 0.042 18.942 19.000 -0.167 0.000 0.822 318 A HN 0.405 nan 8.150 nan 0.000 0.443 319 F N -3.872 116.078 119.950 0.000 0.000 2.581 319 F HA 0.584 5.110 4.527 -0.002 0.000 0.311 319 F C 1.065 176.816 175.800 -0.083 0.000 1.113 319 F CA -0.498 57.487 58.000 -0.026 0.000 0.935 319 F CB 1.602 40.555 39.000 -0.078 0.000 1.232 319 F HN 0.105 nan 8.300 nan 0.000 0.445 320 A N 2.152 125.046 122.820 0.122 0.000 1.903 320 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 320 A C 2.303 179.733 177.584 -0.257 0.000 1.191 320 A CA 2.554 54.527 52.037 -0.107 0.000 0.638 320 A CB -1.171 17.881 19.000 0.087 0.000 0.823 320 A HN 0.973 nan 8.150 nan 0.000 0.451 321 A N 0.129 122.897 122.820 -0.087 0.000 1.884 321 A HA -0.306 4.013 4.320 -0.002 0.000 0.219 321 A C 2.156 179.597 177.584 -0.237 0.000 1.197 321 A CA 2.623 54.573 52.037 -0.144 0.000 0.637 321 A CB -0.813 18.119 19.000 -0.113 0.000 0.827 321 A HN 0.790 nan 8.150 nan 0.000 0.450 322 Q N -0.442 119.260 119.800 -0.163 0.000 2.172 322 Q HA 0.272 4.611 4.340 -0.002 0.000 0.200 322 Q C 1.884 177.730 176.000 -0.258 0.000 0.964 322 Q CA 1.813 57.486 55.803 -0.217 0.000 0.855 322 Q CB -0.888 27.809 28.738 -0.068 0.000 0.918 322 Q HN 0.498 nan 8.270 nan 0.000 0.444 323 A N 0.666 123.329 122.820 -0.262 0.000 1.902 323 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 323 A C 2.321 179.664 177.584 -0.402 0.000 1.181 323 A CA 1.453 53.310 52.037 -0.301 0.000 0.623 323 A CB -1.205 17.539 19.000 -0.426 0.000 0.818 323 A HN 0.612 nan 8.150 nan 0.000 0.443 324 C N -1.081 117.865 119.300 -0.591 0.000 2.429 324 C HA 0.055 4.514 4.460 -0.002 0.000 0.277 324 C C 3.331 178.142 174.990 -0.298 0.000 1.262 324 C CA 0.747 59.538 59.018 -0.379 0.000 1.733 324 C CB -1.397 26.154 27.740 -0.316 0.000 2.010 324 C HN 0.708 nan 8.230 nan 0.000 0.483 325 A N 0.497 123.020 122.820 -0.496 0.000 1.883 325 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 325 A C 2.288 179.444 177.584 -0.713 0.000 1.186 325 A CA 2.325 53.797 52.037 -0.942 0.000 0.624 325 A CB -0.851 17.156 19.000 -1.656 0.000 0.822 325 A HN 0.364 nan 8.150 nan 0.000 0.444 326 V N 1.115 120.764 119.914 -0.440 0.000 2.255 326 V HA -0.320 3.799 4.120 -0.002 0.000 0.247 326 V C 2.355 178.329 176.094 -0.199 0.000 1.051 326 V CA 2.280 64.434 62.300 -0.243 0.000 1.018 326 V CB -1.114 30.674 31.823 -0.060 0.000 0.641 326 V HN 0.566 nan 8.190 nan 0.000 0.445 327 N N 0.156 118.832 118.700 -0.039 0.000 2.104 327 N HA -0.208 4.531 4.740 -0.002 0.000 0.190 327 N C 1.833 177.288 175.510 -0.091 0.000 1.024 327 N CA 1.693 54.766 53.050 0.038 0.000 0.853 327 N CB -0.403 38.257 38.487 0.288 0.000 1.008 327 N HN 0.513 nan 8.380 nan 0.000 0.424 328 K N 0.714 121.089 120.400 -0.043 0.000 2.032 328 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 328 K C 1.679 178.304 176.600 0.042 0.000 1.048 328 K CA 1.469 57.780 56.287 0.039 0.000 0.927 328 K CB -0.094 32.487 32.500 0.134 0.000 0.712 328 K HN 0.088 nan 8.250 nan 0.000 0.441 329 D N 0.342 120.766 120.400 0.040 0.000 2.097 329 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 329 D C 1.978 178.208 176.300 -0.117 0.000 0.984 329 D CA 1.077 55.119 54.000 0.070 0.000 0.826 329 D CB 0.071 40.965 40.800 0.157 0.000 0.973 329 D HN 0.217 nan 8.370 nan 0.000 0.460 330 L N -0.305 120.718 121.223 -0.333 0.000 2.072 330 L HA 0.013 4.352 4.340 -0.002 0.000 0.205 330 L C 1.989 178.599 176.870 -0.433 0.000 1.079 330 L CA 1.128 55.630 54.840 -0.564 0.000 0.752 330 L CB -0.382 40.913 42.059 -1.275 0.000 0.906 330 L HN 0.330 nan 8.230 nan 0.000 0.436 331 G N -0.963 107.624 108.800 -0.354 0.000 2.157 331 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.248 331 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.248 331 G C -0.115 174.800 174.900 0.025 0.000 0.979 331 G CA 0.112 45.146 45.100 -0.109 0.000 0.650 331 G HN 0.345 nan 8.290 nan 0.000 0.529 332 W N 0.963 122.295 121.300 0.054 0.000 2.158 332 W HA 0.581 5.240 4.660 -0.002 0.000 0.339 332 W C 0.081 176.628 176.519 0.046 0.000 1.294 332 W CA -2.291 55.083 57.345 0.048 0.000 1.231 332 W CB 0.145 29.636 29.460 0.053 0.000 1.143 332 W HN 0.124 nan 8.180 nan 0.000 0.571 333 D N 4.679 125.261 120.400 0.304 0.000 2.536 333 D HA -0.054 4.585 4.640 -0.002 0.000 0.260 333 D C -0.926 175.473 176.300 0.164 0.000 1.270 333 D CA -1.261 52.846 54.000 0.179 0.000 0.934 333 D CB 0.834 41.694 40.800 0.100 0.000 1.129 333 D HN 0.174 nan 8.370 nan 0.000 0.533 334 P HA -0.155 nan 4.420 nan 0.000 0.225 334 P C 1.063 178.396 177.300 0.055 0.000 1.148 334 P CA 0.757 63.955 63.100 0.162 0.000 0.779 334 P CB -0.047 31.762 31.700 0.182 0.000 0.780 335 S N 0.084 115.805 115.700 0.035 0.000 2.515 335 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 335 S C 1.670 176.250 174.600 -0.033 0.000 0.987 335 S CA 0.526 58.724 58.200 -0.003 0.000 0.936 335 S CB -1.411 61.789 63.200 0.002 0.000 0.766 335 S HN 0.382 nan 8.310 nan 0.000 0.528 336 I N -1.362 119.178 120.570 -0.051 0.000 3.914 336 I HA 0.484 4.653 4.170 -0.002 0.000 0.333 336 I C -0.677 175.344 176.117 -0.161 0.000 1.449 336 I CA -0.626 60.619 61.300 -0.092 0.000 1.135 336 I CB 0.523 38.469 38.000 -0.090 0.000 1.073 336 I HN -0.045 nan 8.210 nan 0.000 0.401 337 V N 2.436 122.258 119.914 -0.153 0.000 2.435 337 V HA 0.348 4.467 4.120 -0.002 0.000 0.290 337 V C 0.134 176.172 176.094 -0.093 0.000 1.030 337 V CA -0.609 61.576 62.300 -0.193 0.000 0.881 337 V CB 0.948 32.663 31.823 -0.181 0.000 0.983 337 V HN 0.512 nan 8.190 nan 0.000 0.445 338 N N 2.557 121.211 118.700 -0.077 0.000 2.708 338 N HA -0.164 4.575 4.740 -0.002 0.000 0.251 338 N C 1.071 176.554 175.510 -0.044 0.000 1.017 338 N CA 0.890 53.921 53.050 -0.032 0.000 0.742 338 N CB -1.148 37.336 38.487 -0.005 0.000 0.943 338 N HN 0.489 nan 8.380 nan 0.000 0.539 339 V N -0.247 119.635 119.914 -0.054 0.000 2.428 339 V HA -0.289 3.830 4.120 -0.002 0.000 0.255 339 V C 1.587 177.643 176.094 -0.064 0.000 1.080 339 V CA 2.125 64.388 62.300 -0.060 0.000 1.083 339 V CB -0.124 31.663 31.823 -0.059 0.000 0.665 339 V HN 0.557 nan 8.190 nan 0.000 0.461 340 N N -0.313 118.365 118.700 -0.037 0.000 2.238 340 N HA 0.320 5.059 4.740 -0.002 0.000 0.222 340 N C 0.568 176.111 175.510 0.056 0.000 1.133 340 N CA 0.926 53.945 53.050 -0.051 0.000 0.854 340 N CB 0.900 39.325 38.487 -0.104 0.000 1.041 340 N HN 0.573 nan 8.380 nan 0.000 0.510 341 G N -0.823 107.990 108.800 0.021 0.000 2.781 341 G HA2 0.065 4.024 3.960 -0.002 0.000 0.683 341 G HA3 0.065 4.024 3.960 -0.002 0.000 0.683 341 G C -0.128 174.816 174.900 0.073 0.000 1.390 341 G CA -0.547 44.571 45.100 0.029 0.000 0.850 341 G HN 0.468 nan 8.290 nan 0.000 0.557 342 G N -1.726 107.108 108.800 0.057 0.000 3.243 342 G HA2 0.834 4.793 3.960 -0.002 0.000 0.248 342 G HA3 0.834 4.793 3.960 -0.002 0.000 0.248 342 G C 1.250 176.200 174.900 0.085 0.000 1.267 342 G CA 1.058 46.203 45.100 0.074 0.000 0.906 342 G HN 2.044 nan 8.290 nan 0.000 0.592 343 A N -0.679 122.194 122.820 0.089 0.000 2.024 343 A HA 0.006 4.326 4.320 -0.002 0.000 0.220 343 A C 2.304 179.989 177.584 0.169 0.000 1.164 343 A CA 1.600 53.699 52.037 0.102 0.000 0.643 343 A CB -0.635 18.446 19.000 0.134 0.000 0.806 343 A HN 0.499 nan 8.150 nan 0.000 0.451 344 I N -0.700 119.970 120.570 0.167 0.000 2.286 344 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 344 I C 2.708 178.938 176.117 0.188 0.000 1.115 344 I CA 1.293 62.700 61.300 0.179 0.000 1.392 344 I CB -0.163 37.939 38.000 0.171 0.000 1.065 344 I HN 0.364 nan 8.210 nan 0.000 0.418 345 A N -0.058 122.839 122.820 0.129 0.000 2.063 345 A HA 0.212 4.531 4.320 -0.002 0.000 0.211 345 A C 2.134 179.793 177.584 0.125 0.000 1.177 345 A CA 0.377 52.448 52.037 0.056 0.000 0.759 345 A CB -0.184 18.830 19.000 0.022 0.000 0.857 345 A HN 0.327 nan 8.150 nan 0.000 0.468 346 I N -1.200 119.476 120.570 0.175 0.000 3.035 346 I HA 0.306 4.476 4.170 -0.002 0.000 0.271 346 I C 1.224 177.477 176.117 0.227 0.000 1.190 346 I CA 0.893 62.275 61.300 0.136 0.000 1.472 346 I CB 0.064 38.054 38.000 -0.017 0.000 1.116 346 I HN 0.436 nan 8.210 nan 0.000 0.443 347 G N 0.718 109.656 108.800 0.230 0.000 2.497 347 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.686 347 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.686 347 G C -0.899 173.995 174.900 -0.011 0.000 1.288 347 G CA -0.775 44.310 45.100 -0.026 0.000 0.899 347 G HN 0.302 nan 8.290 nan 0.000 0.608 348 H N 0.801 119.784 119.070 -0.144 0.000 2.643 348 H HA 0.402 4.956 4.556 -0.002 0.000 0.229 348 H C -2.740 172.531 175.328 -0.095 0.000 1.410 348 H CA -1.127 54.859 56.048 -0.103 0.000 1.458 348 H CB 1.524 31.217 29.762 -0.116 0.000 1.792 348 H HN 0.312 nan 8.280 nan 0.000 0.563 349 P HA 0.091 nan 4.420 nan 0.000 0.273 349 P C 1.894 179.233 177.300 0.064 0.000 1.428 349 P CA -0.209 62.913 63.100 0.036 0.000 0.995 349 P CB -0.121 31.572 31.700 -0.011 0.000 1.286 350 I N 0.998 121.645 120.570 0.128 0.000 2.074 350 I HA -0.276 3.893 4.170 -0.002 0.000 0.238 350 I C 1.986 178.144 176.117 0.069 0.000 1.037 350 I CA 2.325 63.718 61.300 0.156 0.000 1.301 350 I CB -1.799 36.250 38.000 0.081 0.000 1.016 350 I HN 0.246 nan 8.210 nan 0.000 0.400 351 G N -0.030 108.785 108.800 0.026 0.000 2.470 351 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.220 351 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.220 351 G C 1.647 176.531 174.900 -0.027 0.000 1.121 351 G CA 0.931 46.030 45.100 -0.002 0.000 0.766 351 G HN 0.689 nan 8.290 nan 0.000 0.553 352 A N -0.161 122.637 122.820 -0.036 0.000 2.063 352 A HA 0.332 4.651 4.320 -0.002 0.000 0.211 352 A C 2.409 179.946 177.584 -0.079 0.000 1.177 352 A CA 1.396 53.396 52.037 -0.062 0.000 0.759 352 A CB -0.456 18.502 19.000 -0.070 0.000 0.857 352 A HN 0.288 nan 8.150 nan 0.000 0.468 353 S N 0.216 115.854 115.700 -0.103 0.000 2.389 353 S HA -0.189 4.280 4.470 -0.002 0.000 0.231 353 S C 2.042 176.558 174.600 -0.140 0.000 1.052 353 S CA 2.151 60.226 58.200 -0.209 0.000 1.053 353 S CB -0.645 62.276 63.200 -0.465 0.000 0.886 353 S HN 0.743 nan 8.310 nan 0.000 0.456 354 G N 0.231 108.984 108.800 -0.077 0.000 2.442 354 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.219 354 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.219 354 G C 1.546 176.420 174.900 -0.042 0.000 1.141 354 G CA 1.043 46.117 45.100 -0.042 0.000 0.763 354 G HN 0.711 nan 8.290 nan 0.000 0.554 355 A N -0.148 122.641 122.820 -0.052 0.000 2.021 355 A HA 0.216 4.535 4.320 -0.002 0.000 0.216 355 A C 2.332 179.897 177.584 -0.032 0.000 1.163 355 A CA 1.172 53.184 52.037 -0.043 0.000 0.676 355 A CB -0.277 18.691 19.000 -0.053 0.000 0.818 355 A HN 0.211 nan 8.150 nan 0.000 0.453 356 R N 0.932 121.400 120.500 -0.054 0.000 2.073 356 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 356 R C 1.997 178.281 176.300 -0.026 0.000 1.134 356 R CA 2.067 58.136 56.100 -0.052 0.000 0.952 356 R CB -0.694 29.549 30.300 -0.095 0.000 0.850 356 R HN 0.743 nan 8.270 nan 0.000 0.433 357 I N -1.969 118.579 120.570 -0.036 0.000 2.439 357 I HA -0.150 4.019 4.170 -0.002 0.000 0.251 357 I C 2.311 178.440 176.117 0.021 0.000 1.139 357 I CA 1.000 62.297 61.300 -0.005 0.000 1.438 357 I CB -0.369 37.621 38.000 -0.015 0.000 1.085 357 I HN 0.041 nan 8.210 nan 0.000 0.427 358 L N 1.450 122.679 121.223 0.011 0.000 2.046 358 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 358 L C 2.440 179.333 176.870 0.038 0.000 1.077 358 L CA 1.822 56.672 54.840 0.015 0.000 0.747 358 L CB -0.725 41.333 42.059 -0.003 0.000 0.896 358 L HN 0.462 nan 8.230 nan 0.000 0.432 359 N N -0.845 117.897 118.700 0.070 0.000 2.069 359 N HA -0.176 4.563 4.740 -0.002 0.000 0.191 359 N C 1.558 177.226 175.510 0.264 0.000 1.031 359 N CA 2.159 55.314 53.050 0.175 0.000 0.852 359 N CB -0.033 38.563 38.487 0.182 0.000 1.018 359 N HN 0.382 nan 8.380 nan 0.000 0.423 360 T N 2.612 117.278 114.554 0.186 0.000 2.821 360 T HA -0.037 4.312 4.350 -0.002 0.000 0.267 360 T C 1.963 176.759 174.700 0.160 0.000 1.046 360 T CA 0.257 62.487 62.100 0.218 0.000 1.139 360 T CB -0.140 68.844 68.868 0.194 0.000 0.871 360 T HN 0.180 nan 8.240 nan 0.000 0.454 361 L N 0.843 122.120 121.223 0.090 0.000 1.976 361 L HA -0.071 4.268 4.340 -0.002 0.000 0.209 361 L C 2.378 179.267 176.870 0.032 0.000 1.071 361 L CA 1.747 56.614 54.840 0.045 0.000 0.746 361 L CB -0.543 41.529 42.059 0.022 0.000 0.890 361 L HN 0.308 nan 8.230 nan 0.000 0.432 362 L N -1.129 120.091 121.223 -0.004 0.000 2.042 362 L HA -0.280 4.059 4.340 -0.002 0.000 0.210 362 L C 2.489 179.269 176.870 -0.151 0.000 1.076 362 L CA 1.437 56.206 54.840 -0.119 0.000 0.749 362 L CB -0.517 41.395 42.059 -0.244 0.000 0.893 362 L HN 0.201 nan 8.230 nan 0.000 0.432 363 F N -0.210 119.755 119.950 0.025 0.000 2.335 363 F HA -0.109 4.417 4.527 -0.002 0.000 0.296 363 F C 2.552 178.357 175.800 0.009 0.000 1.091 363 F CA 0.973 58.987 58.000 0.023 0.000 1.399 363 F CB -0.144 38.880 39.000 0.041 0.000 1.067 363 F HN 0.034 nan 8.300 nan 0.000 0.520 364 E N 0.362 120.665 120.200 0.173 0.000 2.107 364 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 364 E C 2.130 178.751 176.600 0.036 0.000 0.982 364 E CA 1.362 57.809 56.400 0.078 0.000 0.809 364 E CB -0.287 29.440 29.700 0.045 0.000 0.756 364 E HN 0.328 nan 8.360 nan 0.000 0.459 365 M N 0.127 119.740 119.600 0.021 0.000 2.108 365 M HA -0.180 4.299 4.480 -0.002 0.000 0.261 365 M C 2.366 178.664 176.300 -0.003 0.000 1.066 365 M CA 1.675 56.972 55.300 -0.005 0.000 1.107 365 M CB -0.225 32.365 32.600 -0.017 0.000 1.356 365 M HN 0.027 nan 8.290 nan 0.000 0.406 366 K N 0.808 121.210 120.400 0.004 0.000 1.985 366 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 366 K C 2.079 178.697 176.600 0.031 0.000 1.047 366 K CA 1.869 58.163 56.287 0.012 0.000 0.932 366 K CB -0.179 32.335 32.500 0.023 0.000 0.716 366 K HN 0.349 nan 8.250 nan 0.000 0.439 367 R N 1.021 121.553 120.500 0.054 0.000 2.120 367 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 367 R C 1.894 178.200 176.300 0.009 0.000 1.123 367 R CA 1.894 58.016 56.100 0.035 0.000 0.975 367 R CB -0.402 29.920 30.300 0.037 0.000 0.866 367 R HN 0.236 nan 8.270 nan 0.000 0.446 368 R N -0.273 120.228 120.500 0.002 0.000 2.393 368 R HA 0.249 4.588 4.340 -0.002 0.000 0.244 368 R C 0.748 177.039 176.300 -0.015 0.000 0.920 368 R CA 0.424 56.517 56.100 -0.011 0.000 1.076 368 R CB 0.199 30.487 30.300 -0.020 0.000 1.119 368 R HN 0.292 nan 8.270 nan 0.000 0.524 369 G N 0.588 109.382 108.800 -0.011 0.000 2.203 369 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.263 369 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.263 369 G C 0.333 175.218 174.900 -0.025 0.000 1.012 369 G CA 0.213 45.304 45.100 -0.016 0.000 0.749 369 G HN 0.724 nan 8.290 nan 0.000 0.512 370 A N -0.597 122.206 122.820 -0.028 0.000 2.511 370 A HA 0.621 4.940 4.320 -0.002 0.000 0.242 370 A C 1.396 178.953 177.584 -0.045 0.000 1.069 370 A CA 0.945 52.957 52.037 -0.041 0.000 0.763 370 A CB 0.250 19.225 19.000 -0.041 0.000 1.001 370 A HN 0.521 nan 8.150 nan 0.000 0.498 371 R N 1.117 121.576 120.500 -0.068 0.000 2.064 371 R HA 0.054 4.393 4.340 -0.002 0.000 0.221 371 R C -0.102 176.144 176.300 -0.091 0.000 1.136 371 R CA 0.866 56.921 56.100 -0.075 0.000 0.980 371 R CB -0.015 30.226 30.300 -0.100 0.000 0.876 371 R HN 0.684 nan 8.270 nan 0.000 0.437 372 K N 0.468 120.765 120.400 -0.172 0.000 2.292 372 K HA 0.458 4.777 4.320 -0.002 0.000 0.257 372 K C -0.505 176.053 176.600 -0.069 0.000 0.940 372 K CA -0.491 55.653 56.287 -0.238 0.000 0.811 372 K CB 2.273 34.295 32.500 -0.796 0.000 1.120 372 K HN 0.110 nan 8.250 nan 0.000 0.428 373 G N 1.746 110.612 108.800 0.110 0.000 2.680 373 G HA2 0.751 4.710 3.960 -0.002 0.000 0.290 373 G HA3 0.751 4.710 3.960 -0.002 0.000 0.290 373 G C -1.891 173.135 174.900 0.210 0.000 1.355 373 G CA -0.669 44.493 45.100 0.103 0.000 0.903 373 G HN 0.495 nan 8.290 nan 0.000 0.474 374 L N -0.133 121.153 121.223 0.105 0.000 2.472 374 L HA 0.836 5.175 4.340 -0.002 0.000 0.260 374 L C -0.652 176.243 176.870 0.043 0.000 0.963 374 L CA -0.850 54.061 54.840 0.119 0.000 0.829 374 L CB 2.099 44.260 42.059 0.171 0.000 1.348 374 L HN 0.908 nan 8.230 nan 0.000 0.408 375 A N 2.273 125.136 122.820 0.071 0.000 2.386 375 A HA 0.862 5.181 4.320 -0.002 0.000 0.311 375 A C -0.797 176.843 177.584 0.094 0.000 1.068 375 A CA -0.435 51.635 52.037 0.055 0.000 0.743 375 A CB 2.035 21.061 19.000 0.044 0.000 1.258 375 A HN 0.630 nan 8.150 nan 0.000 0.429 376 T N 1.060 115.672 114.554 0.097 0.000 3.047 376 T HA 0.588 4.937 4.350 -0.002 0.000 0.340 376 T C -1.872 172.898 174.700 0.117 0.000 1.421 376 T CA -0.272 61.906 62.100 0.130 0.000 1.090 376 T CB 0.485 69.469 68.868 0.193 0.000 1.292 376 T HN 0.641 nan 8.240 nan 0.000 0.480 377 L N 3.085 124.377 121.223 0.113 0.000 2.393 377 L HA 0.755 5.094 4.340 -0.002 0.000 0.260 377 L C 0.384 177.322 176.870 0.114 0.000 1.002 377 L CA -0.892 54.015 54.840 0.111 0.000 0.818 377 L CB 1.787 43.904 42.059 0.096 0.000 1.369 377 L HN 0.951 nan 8.230 nan 0.000 0.412 378 C N 0.369 119.738 119.300 0.115 0.000 2.422 378 C HA 0.834 5.293 4.460 -0.002 0.000 0.364 378 C C -0.020 175.033 174.990 0.105 0.000 1.251 378 C CA -0.859 58.220 59.018 0.101 0.000 2.441 378 C CB 0.200 27.995 27.740 0.092 0.000 2.393 378 C HN 0.655 nan 8.230 nan 0.000 0.606 379 I N 2.053 122.680 120.570 0.096 0.000 2.500 379 I HA 0.421 4.590 4.170 -0.002 0.000 0.286 379 I C 0.966 177.140 176.117 0.095 0.000 1.063 379 I CA -0.181 61.176 61.300 0.094 0.000 1.062 379 I CB 1.420 39.477 38.000 0.095 0.000 1.223 379 I HN 1.096 nan 8.210 nan 0.000 0.435 380 G N 3.199 112.052 108.800 0.088 0.000 2.368 380 G HA2 0.325 4.284 3.960 -0.002 0.000 0.233 380 G HA3 0.325 4.284 3.960 -0.002 0.000 0.233 380 G C 1.021 175.994 174.900 0.122 0.000 1.267 380 G CA 0.738 45.894 45.100 0.094 0.000 0.873 380 G HN 1.216 nan 8.290 nan 0.000 0.539 381 G N 0.038 108.939 108.800 0.169 0.000 2.176 381 G HA2 0.257 4.216 3.960 -0.002 0.000 0.253 381 G HA3 0.257 4.216 3.960 -0.002 0.000 0.253 381 G C 1.174 176.187 174.900 0.188 0.000 0.979 381 G CA 0.864 46.120 45.100 0.260 0.000 0.641 381 G HN 2.790 nan 8.290 nan 0.000 0.530 382 G N -1.119 107.759 108.800 0.130 0.000 2.683 382 G HA2 0.154 4.113 3.960 -0.002 0.000 0.234 382 G HA3 0.154 4.113 3.960 -0.002 0.000 0.234 382 G C -0.176 174.768 174.900 0.075 0.000 1.135 382 G CA 0.624 45.776 45.100 0.087 0.000 0.975 382 G HN 1.187 nan 8.290 nan 0.000 0.511 383 M N -0.854 118.795 119.600 0.082 0.000 2.618 383 M HA 0.725 5.204 4.480 -0.002 0.000 0.281 383 M C 0.290 176.640 176.300 0.082 0.000 1.267 383 M CA -0.367 54.981 55.300 0.080 0.000 0.845 383 M CB 2.502 35.156 32.600 0.090 0.000 1.732 383 M HN 0.656 nan 8.290 nan 0.000 0.461 384 G N 0.140 108.990 108.800 0.084 0.000 2.642 384 G HA2 0.752 4.711 3.960 -0.002 0.000 0.293 384 G HA3 0.752 4.711 3.960 -0.002 0.000 0.293 384 G C -2.266 172.702 174.900 0.113 0.000 1.341 384 G CA -0.653 44.503 45.100 0.093 0.000 0.916 384 G HN 0.577 nan 8.290 nan 0.000 0.474 385 V N -0.479 119.512 119.914 0.128 0.000 2.888 385 V HA 0.909 5.029 4.120 -0.002 0.000 0.309 385 V C -0.715 175.474 176.094 0.159 0.000 1.114 385 V CA 0.084 62.484 62.300 0.166 0.000 0.940 385 V CB 1.732 33.662 31.823 0.179 0.000 1.021 385 V HN 1.835 nan 8.190 nan 0.000 0.426 386 A N 6.409 129.338 122.820 0.182 0.000 2.566 386 A HA 0.985 5.304 4.320 -0.002 0.000 0.292 386 A C -1.161 176.536 177.584 0.188 0.000 1.112 386 A CA -0.628 51.508 52.037 0.164 0.000 0.707 386 A CB 2.219 21.309 19.000 0.151 0.000 1.302 386 A HN 1.310 nan 8.150 nan 0.000 0.409 387 M N 0.933 120.623 119.600 0.150 0.000 2.322 387 M HA 0.491 4.970 4.480 -0.002 0.000 0.286 387 M C -1.979 174.377 176.300 0.094 0.000 1.111 387 M CA -0.263 55.123 55.300 0.143 0.000 0.941 387 M CB 1.642 34.320 32.600 0.130 0.000 1.671 387 M HN 0.719 nan 8.290 nan 0.000 0.470 388 C N 5.234 124.551 119.300 0.030 0.000 2.330 388 C HA 0.696 5.155 4.460 -0.002 0.000 0.344 388 C C -0.292 174.727 174.990 0.049 0.000 1.273 388 C CA -0.713 58.300 59.018 -0.009 0.000 1.879 388 C CB 0.201 27.695 27.740 -0.410 0.000 2.376 388 C HN 0.591 nan 8.230 nan 0.000 0.534 389 I N 2.920 123.610 120.570 0.200 0.000 2.509 389 I HA 0.506 4.675 4.170 -0.002 0.000 0.293 389 I C -0.061 176.242 176.117 0.310 0.000 1.020 389 I CA -0.376 61.032 61.300 0.180 0.000 1.088 389 I CB 1.549 39.608 38.000 0.099 0.000 1.267 389 I HN 0.716 nan 8.210 nan 0.000 0.430 390 E N 2.996 123.341 120.200 0.242 0.000 2.222 390 E HA 0.450 4.799 4.350 -0.002 0.000 0.267 390 E C -0.559 176.102 176.600 0.103 0.000 0.884 390 E CA -0.489 56.048 56.400 0.229 0.000 0.764 390 E CB 1.858 31.743 29.700 0.309 0.000 1.169 390 E HN 0.675 nan 8.360 nan 0.000 0.413 391 S N 4.242 119.976 115.700 0.056 0.000 2.580 391 S HA 0.263 4.732 4.470 -0.002 0.000 0.274 391 S C 0.324 174.939 174.600 0.025 0.000 1.329 391 S CA -0.855 57.358 58.200 0.022 0.000 1.036 391 S CB 0.558 63.757 63.200 -0.001 0.000 0.919 391 S HN 0.414 nan 8.310 nan 0.000 0.515 392 L N 0.000 121.231 121.223 0.013 0.000 2.949 392 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 392 L CA 0.000 54.849 54.840 0.015 0.000 0.813 392 L CB 0.000 42.064 42.059 0.008 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502