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 2wl5_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLXGSGL 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 EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGNPIGAS 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 0.019 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.214 63.200 0.024 0.000 0.593 5 I N 3.559 124.140 120.570 0.018 0.000 2.354 5 I HA 0.531 4.698 4.170 -0.005 0.000 0.292 5 I C -0.230 175.892 176.117 0.008 0.000 0.989 5 I CA -0.600 60.706 61.300 0.010 0.000 1.188 5 I CB 1.674 39.677 38.000 0.006 0.000 1.342 5 I HN 0.304 nan 8.210 nan 0.000 0.457 6 V N 4.540 124.456 119.914 0.003 0.000 2.881 6 V HA 0.637 4.754 4.120 -0.005 0.000 0.316 6 V C -0.135 175.952 176.094 -0.012 0.000 1.070 6 V CA -0.836 61.464 62.300 -0.001 0.000 0.976 6 V CB 1.846 33.670 31.823 0.000 0.000 1.038 6 V HN 0.475 nan 8.190 nan 0.000 0.446 7 I N 3.110 123.668 120.570 -0.020 0.000 2.291 7 I HA 0.439 4.607 4.170 -0.005 0.000 0.292 7 I C 1.467 177.562 176.117 -0.035 0.000 1.064 7 I CA 0.080 61.361 61.300 -0.032 0.000 1.269 7 I CB 1.267 39.240 38.000 -0.047 0.000 1.418 7 I HN 0.895 nan 8.210 nan 0.000 0.485 8 A N 4.790 127.597 122.820 -0.022 0.000 1.930 8 A HA -0.001 4.317 4.320 -0.005 0.000 0.217 8 A C 1.048 178.621 177.584 -0.018 0.000 1.175 8 A CA 1.489 53.516 52.037 -0.016 0.000 0.627 8 A CB -0.140 18.858 19.000 -0.004 0.000 0.815 8 A HN 0.708 nan 8.150 nan 0.000 0.443 9 S N -3.838 111.854 115.700 -0.014 0.000 2.615 9 S HA 0.774 5.241 4.470 -0.005 0.000 0.269 9 S C -0.709 173.904 174.600 0.022 0.000 1.161 9 S CA -0.176 58.029 58.200 0.009 0.000 0.817 9 S CB 1.170 64.400 63.200 0.051 0.000 1.131 9 S HN 1.728 nan 8.310 nan 0.000 0.467 10 A N -0.119 122.766 122.820 0.107 0.000 2.610 10 A HA 1.035 5.352 4.320 -0.005 0.000 0.291 10 A C -0.846 176.930 177.584 0.320 0.000 1.086 10 A CA -0.446 51.692 52.037 0.168 0.000 0.677 10 A CB 0.866 19.929 19.000 0.105 0.000 1.278 10 A HN 2.427 nan 8.150 nan 0.000 0.414 11 A N 0.412 123.360 122.820 0.214 0.000 2.608 11 A HA 0.894 5.211 4.320 -0.005 0.000 0.292 11 A C -0.796 176.844 177.584 0.093 0.000 1.066 11 A CA -0.191 51.936 52.037 0.150 0.000 0.676 11 A CB 1.238 20.294 19.000 0.092 0.000 1.277 11 A HN 1.958 nan 8.150 nan 0.000 0.413 12 R N -0.440 120.093 120.500 0.055 0.000 2.774 12 R HA 0.787 5.124 4.340 -0.005 0.000 0.272 12 R C -0.226 176.088 176.300 0.023 0.000 1.000 12 R CA -0.096 56.023 56.100 0.031 0.000 0.906 12 R CB 1.169 31.489 30.300 0.033 0.000 1.227 12 R HN 0.932 nan 8.270 nan 0.000 0.468 13 T N -0.575 113.985 114.554 0.011 0.000 2.860 13 T HA 0.484 4.831 4.350 -0.005 0.000 0.299 13 T C 0.876 175.619 174.700 0.072 0.000 1.045 13 T CA -0.299 61.830 62.100 0.048 0.000 1.071 13 T CB 0.875 69.723 68.868 -0.033 0.000 0.985 13 T HN 0.791 nan 8.240 nan 0.000 0.537 14 A N 1.473 124.368 122.820 0.126 0.000 2.547 14 A HA 0.422 4.739 4.320 -0.005 0.000 0.233 14 A C 0.412 178.067 177.584 0.119 0.000 1.067 14 A CA -0.551 51.533 52.037 0.078 0.000 0.763 14 A CB -0.313 18.735 19.000 0.080 0.000 1.007 14 A HN 0.889 nan 8.150 nan 0.000 0.506 15 V N 2.169 122.089 119.914 0.010 0.000 2.432 15 V HA 0.505 4.622 4.120 -0.005 0.000 0.275 15 V C 1.125 177.188 176.094 -0.051 0.000 1.043 15 V CA 0.182 62.490 62.300 0.013 0.000 0.925 15 V CB 0.893 32.692 31.823 -0.040 0.000 0.985 15 V HN 1.125 nan 8.190 nan 0.000 0.466 16 G N 3.232 111.991 108.800 -0.069 0.000 2.425 16 G HA2 0.461 4.418 3.960 -0.005 0.000 0.302 16 G HA3 0.461 4.418 3.960 -0.005 0.000 0.302 16 G C -0.033 174.788 174.900 -0.132 0.000 1.159 16 G CA -0.326 44.605 45.100 -0.280 0.000 0.865 16 G HN 0.644 nan 8.290 nan 0.000 0.515 17 S N -0.186 115.448 115.700 -0.110 0.000 2.603 17 S HA 0.247 4.714 4.470 -0.005 0.000 0.268 17 S C -0.083 174.529 174.600 0.020 0.000 1.317 17 S CA -0.397 57.785 58.200 -0.031 0.000 1.012 17 S CB 0.683 63.927 63.200 0.073 0.000 0.926 17 S HN 0.418 nan 8.310 nan 0.000 0.539 18 F N 3.509 123.386 119.950 -0.123 0.000 2.602 18 F HA 0.017 4.541 4.527 -0.005 0.000 0.385 18 F C 1.130 176.909 175.800 -0.034 0.000 1.063 18 F CA -0.219 57.737 58.000 -0.074 0.000 1.233 18 F CB -0.712 38.251 39.000 -0.061 0.000 1.067 18 F HN 0.632 nan 8.300 nan 0.000 0.564 19 N N 2.829 121.274 118.700 -0.425 0.000 2.708 19 N HA -0.204 4.533 4.740 -0.005 0.000 0.249 19 N C 0.417 175.829 175.510 -0.164 0.000 1.097 19 N CA 0.900 53.738 53.050 -0.353 0.000 0.710 19 N CB -1.303 36.904 38.487 -0.466 0.000 1.032 19 N HN 0.819 nan 8.380 nan 0.000 0.551 20 G N -0.145 108.584 108.800 -0.118 0.000 3.441 20 G HA2 0.566 4.523 3.960 -0.005 0.000 0.195 20 G HA3 0.566 4.523 3.960 -0.005 0.000 0.195 20 G C 1.139 175.954 174.900 -0.141 0.000 1.633 20 G CA 0.507 45.540 45.100 -0.112 0.000 0.895 20 G HN 0.281 nan 8.290 nan 0.000 0.654 21 A N -0.564 122.099 122.820 -0.262 0.000 1.940 21 A HA 0.087 4.404 4.320 -0.005 0.000 0.219 21 A C 1.541 179.018 177.584 -0.178 0.000 1.176 21 A CA 1.490 53.326 52.037 -0.335 0.000 0.631 21 A CB -0.477 18.141 19.000 -0.637 0.000 0.814 21 A HN 0.336 nan 8.150 nan 0.000 0.446 22 F N -0.853 119.067 119.950 -0.049 0.000 2.684 22 F HA 0.496 5.020 4.527 -0.005 0.000 0.298 22 F C 1.971 177.725 175.800 -0.078 0.000 1.120 22 F CA -0.885 57.067 58.000 -0.079 0.000 1.332 22 F CB -0.997 37.911 39.000 -0.154 0.000 0.986 22 F HN 0.220 nan 8.300 nan 0.000 0.524 23 A N 0.448 123.303 122.820 0.059 0.000 1.997 23 A HA -0.215 4.102 4.320 -0.005 0.000 0.221 23 A C 1.755 179.338 177.584 -0.003 0.000 1.172 23 A CA 1.914 53.938 52.037 -0.021 0.000 0.645 23 A CB -0.372 18.589 19.000 -0.065 0.000 0.813 23 A HN 0.370 nan 8.150 nan 0.000 0.454 24 N N -0.611 118.109 118.700 0.033 0.000 2.351 24 N HA 0.091 4.828 4.740 -0.005 0.000 0.254 24 N C -0.994 174.534 175.510 0.030 0.000 1.241 24 N CA 0.128 53.193 53.050 0.025 0.000 0.883 24 N CB 0.906 39.406 38.487 0.022 0.000 1.202 24 N HN 0.198 nan 8.380 nan 0.000 0.512 25 T N 2.383 116.951 114.554 0.024 0.000 2.770 25 T HA 0.339 4.686 4.350 -0.005 0.000 0.297 25 T C -2.545 172.088 174.700 -0.113 0.000 0.997 25 T CA -1.324 60.751 62.100 -0.042 0.000 0.949 25 T CB 2.017 70.816 68.868 -0.115 0.000 0.941 25 T HN -0.064 nan 8.240 nan 0.000 0.457 26 P HA 0.116 nan 4.420 nan 0.000 0.265 26 P C 0.700 177.882 177.300 -0.196 0.000 1.187 26 P CA -0.109 62.928 63.100 -0.105 0.000 0.766 26 P CB 0.495 32.137 31.700 -0.096 0.000 0.820 27 A N 3.867 126.625 122.820 -0.104 0.000 1.948 27 A HA -0.257 4.060 4.320 -0.005 0.000 0.220 27 A C 1.924 179.429 177.584 -0.132 0.000 1.177 27 A CA 1.919 53.880 52.037 -0.127 0.000 0.636 27 A CB -1.630 17.341 19.000 -0.049 0.000 0.815 27 A HN 0.808 nan 8.150 nan 0.000 0.449 28 H N -0.751 118.276 119.070 -0.072 0.000 2.491 28 H HA -0.006 4.547 4.556 -0.005 0.000 0.290 28 H C 1.445 176.750 175.328 -0.039 0.000 1.050 28 H CA 1.335 57.352 56.048 -0.052 0.000 1.309 28 H CB -0.336 29.410 29.762 -0.027 0.000 1.392 28 H HN 0.660 nan 8.280 nan 0.000 0.554 29 E N 1.124 120.982 120.200 -0.569 0.000 2.046 29 E HA -0.055 4.292 4.350 -0.005 0.000 0.190 29 E C 2.639 179.184 176.600 -0.090 0.000 0.982 29 E CA 0.883 57.118 56.400 -0.275 0.000 0.800 29 E CB 0.085 29.666 29.700 -0.199 0.000 0.756 29 E HN 0.414 nan 8.360 nan 0.000 0.449 30 L N 0.684 121.674 121.223 -0.389 0.000 2.042 30 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 30 L C 2.642 179.400 176.870 -0.187 0.000 1.076 30 L CA 1.342 55.874 54.840 -0.513 0.000 0.749 30 L CB -0.915 40.726 42.059 -0.697 0.000 0.893 30 L HN 0.236 nan 8.230 nan 0.000 0.432 31 G N -0.275 108.447 108.800 -0.130 0.000 2.421 31 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.216 31 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.216 31 G C 1.791 176.687 174.900 -0.007 0.000 1.171 31 G CA 0.863 45.930 45.100 -0.055 0.000 0.775 31 G HN 0.471 nan 8.290 nan 0.000 0.543 32 A N 0.138 122.971 122.820 0.022 0.000 1.933 32 A HA -0.022 4.295 4.320 -0.005 0.000 0.218 32 A C 2.515 180.126 177.584 0.045 0.000 1.175 32 A CA 2.445 54.508 52.037 0.043 0.000 0.628 32 A CB -0.955 18.083 19.000 0.064 0.000 0.814 32 A HN 0.298 nan 8.150 nan 0.000 0.444 33 T N -0.081 114.522 114.554 0.082 0.000 2.746 33 T HA -0.138 4.209 4.350 -0.005 0.000 0.267 33 T C 1.985 176.720 174.700 0.059 0.000 1.039 33 T CA 2.003 64.160 62.100 0.095 0.000 1.142 33 T CB -0.629 68.382 68.868 0.238 0.000 0.866 33 T HN 0.649 nan 8.240 nan 0.000 0.444 34 V N -0.250 119.686 119.914 0.036 0.000 2.548 34 V HA 0.015 4.132 4.120 -0.005 0.000 0.249 34 V C 2.178 178.284 176.094 0.019 0.000 1.055 34 V CA 1.099 63.413 62.300 0.023 0.000 1.065 34 V CB -0.952 30.873 31.823 0.003 0.000 0.681 34 V HN 0.457 nan 8.190 nan 0.000 0.462 35 I N 1.143 121.720 120.570 0.011 0.000 2.142 35 I HA -0.197 3.970 4.170 -0.005 0.000 0.240 35 I C 2.867 178.993 176.117 0.015 0.000 1.078 35 I CA 1.969 63.273 61.300 0.008 0.000 1.343 35 I CB -0.550 37.453 38.000 0.004 0.000 1.046 35 I HN 0.288 nan 8.210 nan 0.000 0.405 36 S N 0.689 116.400 115.700 0.018 0.000 2.387 36 S HA -0.229 4.238 4.470 -0.005 0.000 0.230 36 S C 2.187 176.799 174.600 0.021 0.000 1.035 36 S CA 1.476 59.686 58.200 0.017 0.000 1.014 36 S CB -0.391 62.817 63.200 0.013 0.000 0.836 36 S HN 0.565 nan 8.310 nan 0.000 0.466 37 A N 1.246 124.083 122.820 0.027 0.000 1.898 37 A HA -0.042 4.275 4.320 -0.005 0.000 0.216 37 A C 2.431 180.041 177.584 0.044 0.000 1.181 37 A CA 1.619 53.677 52.037 0.035 0.000 0.620 37 A CB -0.938 18.086 19.000 0.040 0.000 0.819 37 A HN 0.546 nan 8.150 nan 0.000 0.442 38 V N -2.698 117.241 119.914 0.042 0.000 2.515 38 V HA -0.127 3.990 4.120 -0.005 0.000 0.250 38 V C 2.154 178.269 176.094 0.035 0.000 1.058 38 V CA 1.467 63.795 62.300 0.047 0.000 1.064 38 V CB -0.952 30.894 31.823 0.038 0.000 0.675 38 V HN 0.238 nan 8.190 nan 0.000 0.461 39 L N 0.988 122.226 121.223 0.025 0.000 1.994 39 L HA -0.094 4.243 4.340 -0.005 0.000 0.208 39 L C 2.768 179.651 176.870 0.023 0.000 1.071 39 L CA 2.173 57.025 54.840 0.020 0.000 0.745 39 L CB -1.401 40.667 42.059 0.015 0.000 0.892 39 L HN 0.437 nan 8.230 nan 0.000 0.431 40 E N -0.978 119.236 120.200 0.024 0.000 2.077 40 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 40 E C 2.286 178.905 176.600 0.032 0.000 0.989 40 E CA 1.087 57.501 56.400 0.024 0.000 0.800 40 E CB -0.099 29.613 29.700 0.020 0.000 0.746 40 E HN 0.385 nan 8.360 nan 0.000 0.452 41 R N 0.169 120.695 120.500 0.044 0.000 2.120 41 R HA -0.051 4.286 4.340 -0.005 0.000 0.234 41 R C 2.080 178.410 176.300 0.051 0.000 1.123 41 R CA 1.136 57.271 56.100 0.060 0.000 0.975 41 R CB -0.082 30.275 30.300 0.095 0.000 0.866 41 R HN 0.085 nan 8.270 nan 0.000 0.446 42 A N -0.289 122.555 122.820 0.039 0.000 2.178 42 A HA 0.231 4.548 4.320 -0.005 0.000 0.211 42 A C 1.412 179.009 177.584 0.022 0.000 1.157 42 A CA 0.668 52.722 52.037 0.028 0.000 0.780 42 A CB 0.047 19.060 19.000 0.021 0.000 0.828 42 A HN 0.402 nan 8.150 nan 0.000 0.476 43 G N -1.117 107.696 108.800 0.021 0.000 2.147 43 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.244 43 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.244 43 G C 0.025 174.933 174.900 0.014 0.000 1.005 43 G CA 0.266 45.376 45.100 0.017 0.000 0.713 43 G HN 0.842 nan 8.290 nan 0.000 0.515 44 V N 0.476 120.399 119.914 0.014 0.000 2.435 44 V HA 0.796 4.913 4.120 -0.005 0.000 0.290 44 V C 0.850 176.950 176.094 0.010 0.000 1.030 44 V CA -0.394 61.913 62.300 0.011 0.000 0.881 44 V CB 1.576 33.405 31.823 0.010 0.000 0.983 44 V HN 1.048 nan 8.190 nan 0.000 0.445 45 A N 3.528 126.353 122.820 0.009 0.000 2.371 45 A HA 0.669 4.986 4.320 -0.005 0.000 0.257 45 A C 1.489 179.078 177.584 0.008 0.000 1.089 45 A CA 0.293 52.335 52.037 0.008 0.000 0.794 45 A CB 0.672 19.676 19.000 0.007 0.000 1.029 45 A HN 1.323 nan 8.150 nan 0.000 0.488 46 A N 1.940 124.765 122.820 0.008 0.000 1.978 46 A HA 0.025 4.343 4.320 -0.005 0.000 0.220 46 A C 2.118 179.706 177.584 0.008 0.000 1.170 46 A CA 2.205 54.247 52.037 0.008 0.000 0.636 46 A CB -1.122 17.883 19.000 0.008 0.000 0.810 46 A HN 1.482 nan 8.150 nan 0.000 0.448 47 G N -0.580 108.225 108.800 0.008 0.000 2.498 47 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.219 47 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.219 47 G C 1.226 176.131 174.900 0.008 0.000 1.119 47 G CA 0.860 45.964 45.100 0.008 0.000 0.766 47 G HN 0.723 nan 8.290 nan 0.000 0.552 48 E N -0.292 119.913 120.200 0.008 0.000 2.442 48 E HA 0.108 4.455 4.350 -0.005 0.000 0.195 48 E C 0.324 176.930 176.600 0.009 0.000 1.030 48 E CA -0.392 56.013 56.400 0.008 0.000 0.869 48 E CB 0.556 30.261 29.700 0.008 0.000 0.857 48 E HN 0.189 nan 8.360 nan 0.000 0.505 49 V N 2.539 122.458 119.914 0.009 0.000 2.585 49 V HA -0.068 4.049 4.120 -0.005 0.000 0.296 49 V C 0.802 176.904 176.094 0.013 0.000 1.035 49 V CA 0.525 62.830 62.300 0.008 0.000 1.084 49 V CB 0.942 32.768 31.823 0.005 0.000 0.953 49 V HN 0.211 nan 8.190 nan 0.000 0.483 50 N N 2.762 121.472 118.700 0.017 0.000 2.368 50 N HA 0.101 4.838 4.740 -0.005 0.000 0.178 50 N C 0.374 175.908 175.510 0.039 0.000 1.021 50 N CA 0.274 53.340 53.050 0.026 0.000 0.875 50 N CB 0.518 39.022 38.487 0.029 0.000 1.020 50 N HN 0.813 nan 8.380 nan 0.000 0.433 51 E N -0.004 120.217 120.200 0.036 0.000 2.372 51 E HA 0.398 4.745 4.350 -0.005 0.000 0.279 51 E C -1.880 174.717 176.600 -0.006 0.000 0.946 51 E CA -0.593 55.837 56.400 0.051 0.000 0.769 51 E CB 2.074 31.847 29.700 0.121 0.000 1.230 51 E HN -0.268 nan 8.360 nan 0.000 0.442 52 V N 4.547 124.438 119.914 -0.037 0.000 2.495 52 V HA 0.495 4.612 4.120 -0.005 0.000 0.298 52 V C -0.334 175.590 176.094 -0.284 0.000 1.031 52 V CA -0.539 61.690 62.300 -0.117 0.000 0.871 52 V CB 1.423 33.201 31.823 -0.075 0.000 0.988 52 V HN 0.551 nan 8.190 nan 0.000 0.432 53 I N 6.244 126.576 120.570 -0.397 0.000 2.439 53 I HA 0.497 4.664 4.170 -0.005 0.000 0.283 53 I C -0.969 174.863 176.117 -0.476 0.000 1.023 53 I CA -0.291 60.565 61.300 -0.739 0.000 1.100 53 I CB 1.584 39.042 38.000 -0.903 0.000 1.238 53 I HN 0.331 nan 8.210 nan 0.000 0.445 54 L N 5.626 126.608 121.223 -0.401 0.000 2.372 54 L HA 0.564 4.901 4.340 -0.005 0.000 0.274 54 L C 0.624 177.382 176.870 -0.186 0.000 0.988 54 L CA -0.622 54.078 54.840 -0.233 0.000 0.833 54 L CB 1.974 43.946 42.059 -0.146 0.000 1.236 54 L HN 0.652 nan 8.230 nan 0.000 0.410 55 G N 2.145 110.853 108.800 -0.154 0.000 2.432 55 G HA2 0.353 4.310 3.960 -0.005 0.000 0.239 55 G HA3 0.353 4.310 3.960 -0.005 0.000 0.239 55 G C -0.701 174.161 174.900 -0.063 0.000 1.291 55 G CA 0.107 45.150 45.100 -0.095 0.000 0.863 55 G HN 0.653 nan 8.290 nan 0.000 0.560 56 Q N 1.285 121.063 119.800 -0.036 0.000 2.507 56 Q HA 0.198 4.535 4.340 -0.005 0.000 0.242 56 Q C -0.632 175.363 176.000 -0.009 0.000 0.911 56 Q CA -0.704 55.085 55.803 -0.023 0.000 1.019 56 Q CB 1.540 30.266 28.738 -0.020 0.000 1.523 56 Q HN 0.308 nan 8.270 nan 0.000 0.459 57 V N 4.017 123.925 119.914 -0.010 0.000 2.992 57 V HA 0.124 4.241 4.120 -0.005 0.000 0.250 57 V C 0.600 176.691 176.094 -0.005 0.000 1.090 57 V CA 0.739 63.035 62.300 -0.006 0.000 1.101 57 V CB 0.299 32.115 31.823 -0.013 0.000 0.743 57 V HN 0.674 nan 8.190 nan 0.000 0.468 58 L N 2.347 123.568 121.223 -0.003 0.000 2.637 58 L HA 0.341 4.678 4.340 -0.005 0.000 0.241 58 L C -1.960 174.916 176.870 0.010 0.000 1.398 58 L CA -0.601 54.240 54.840 0.001 0.000 0.895 58 L CB 1.454 43.514 42.059 0.002 0.000 1.183 58 L HN 0.136 nan 8.230 nan 0.000 0.497 59 P HA 0.128 nan 4.420 nan 0.000 0.268 59 P C 0.544 177.858 177.300 0.022 0.000 1.329 59 P CA -0.009 63.102 63.100 0.019 0.000 0.899 59 P CB 0.578 32.288 31.700 0.017 0.000 1.378 60 A N 0.691 123.523 122.820 0.020 0.000 2.546 60 A HA 0.401 4.718 4.320 -0.005 0.000 0.243 60 A C 1.600 179.202 177.584 0.030 0.000 1.063 60 A CA 0.938 52.989 52.037 0.024 0.000 0.757 60 A CB -1.107 17.906 19.000 0.022 0.000 0.991 60 A HN 0.385 nan 8.150 nan 0.000 0.503 61 G N 1.486 110.304 108.800 0.030 0.000 2.205 61 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.261 61 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.261 61 G C 0.783 175.704 174.900 0.035 0.000 0.980 61 G CA 0.923 46.044 45.100 0.034 0.000 0.632 61 G HN 0.931 nan 8.290 nan 0.000 0.533 62 E N 0.289 120.511 120.200 0.036 0.000 2.371 62 E HA 0.404 4.751 4.350 -0.005 0.000 0.194 62 E C 1.461 178.068 176.600 0.013 0.000 1.012 62 E CA 1.271 57.698 56.400 0.046 0.000 0.860 62 E CB -0.088 29.651 29.700 0.063 0.000 0.811 62 E HN 1.768 nan 8.360 nan 0.000 0.502 63 G N 0.344 109.145 108.800 0.002 0.000 2.498 63 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.651 63 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.651 63 G C -1.049 173.836 174.900 -0.025 0.000 1.284 63 G CA -0.580 44.510 45.100 -0.017 0.000 0.950 63 G HN 0.193 nan 8.290 nan 0.000 0.511 64 Q N 0.262 120.045 119.800 -0.029 0.000 2.300 64 Q HA 0.239 4.576 4.340 -0.005 0.000 0.280 64 Q C 0.966 176.949 176.000 -0.029 0.000 1.033 64 Q CA 0.513 56.304 55.803 -0.020 0.000 0.903 64 Q CB 0.273 29.000 28.738 -0.017 0.000 1.195 64 Q HN 0.869 nan 8.270 nan 0.000 0.386 65 N N 3.605 122.301 118.700 -0.007 0.000 2.676 65 N HA -0.174 4.563 4.740 -0.005 0.000 0.290 65 N C -2.326 173.169 175.510 -0.026 0.000 1.109 65 N CA -0.044 53.008 53.050 0.004 0.000 0.779 65 N CB -0.104 38.397 38.487 0.023 0.000 0.947 65 N HN 0.417 nan 8.380 nan 0.000 0.566 66 P HA -0.140 nan 4.420 nan 0.000 0.218 66 P C 1.114 178.400 177.300 -0.024 0.000 1.146 66 P CA 1.920 64.988 63.100 -0.052 0.000 0.813 66 P CB -0.001 31.705 31.700 0.010 0.000 0.778 67 A N -0.079 122.733 122.820 -0.014 0.000 1.908 67 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 67 A C 2.397 179.970 177.584 -0.018 0.000 1.181 67 A CA 2.033 54.055 52.037 -0.025 0.000 0.627 67 A CB -1.055 17.919 19.000 -0.044 0.000 0.818 67 A HN 0.034 nan 8.150 nan 0.000 0.445 68 R N 0.064 120.558 120.500 -0.010 0.000 2.092 68 R HA -0.096 4.241 4.340 -0.005 0.000 0.231 68 R C 2.202 178.482 176.300 -0.033 0.000 1.119 68 R CA 1.971 58.065 56.100 -0.009 0.000 0.970 68 R CB -0.629 29.672 30.300 0.002 0.000 0.864 68 R HN 0.708 nan 8.270 nan 0.000 0.440 69 Q N -0.445 119.303 119.800 -0.087 0.000 2.061 69 Q HA -0.138 4.199 4.340 -0.005 0.000 0.204 69 Q C 2.145 178.141 176.000 -0.007 0.000 0.984 69 Q CA 1.846 57.554 55.803 -0.158 0.000 0.846 69 Q CB -0.310 28.113 28.738 -0.526 0.000 0.902 69 Q HN 0.463 nan 8.270 nan 0.000 0.421 70 A N 1.314 124.170 122.820 0.060 0.000 1.883 70 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 70 A C 2.345 179.961 177.584 0.054 0.000 1.186 70 A CA 1.773 53.876 52.037 0.110 0.000 0.624 70 A CB -0.932 18.111 19.000 0.073 0.000 0.822 70 A HN 0.412 nan 8.150 nan 0.000 0.444 71 A N -0.746 122.086 122.820 0.021 0.000 1.858 71 A HA -0.142 4.175 4.320 -0.005 0.000 0.216 71 A C 2.232 179.826 177.584 0.018 0.000 1.190 71 A CA 2.052 54.096 52.037 0.011 0.000 0.617 71 A CB -0.540 18.462 19.000 0.002 0.000 0.827 71 A HN 0.444 nan 8.150 nan 0.000 0.443 72 M N -0.688 118.921 119.600 0.015 0.000 2.108 72 M HA -0.154 4.323 4.480 -0.005 0.000 0.261 72 M C 2.120 178.435 176.300 0.025 0.000 1.066 72 M CA 2.091 57.400 55.300 0.015 0.000 1.107 72 M CB -1.020 31.583 32.600 0.005 0.000 1.356 72 M HN 0.466 nan 8.290 nan 0.000 0.406 73 K N 0.890 121.317 120.400 0.045 0.000 2.147 73 K HA -0.035 4.282 4.320 -0.005 0.000 0.205 73 K C 1.578 178.201 176.600 0.038 0.000 1.049 73 K CA 1.591 57.912 56.287 0.057 0.000 0.936 73 K CB -0.302 32.264 32.500 0.110 0.000 0.722 73 K HN 0.254 nan 8.250 nan 0.000 0.446 74 A N -0.585 122.255 122.820 0.034 0.000 2.259 74 A HA 0.313 4.631 4.320 -0.005 0.000 0.208 74 A C 1.325 178.918 177.584 0.015 0.000 1.201 74 A CA 0.598 52.648 52.037 0.022 0.000 0.824 74 A CB -0.668 18.344 19.000 0.021 0.000 0.838 74 A HN 0.539 nan 8.150 nan 0.000 0.485 75 G N -1.361 107.449 108.800 0.015 0.000 2.143 75 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.249 75 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.249 75 G C 0.232 175.138 174.900 0.010 0.000 0.981 75 G CA 0.127 45.234 45.100 0.011 0.000 0.665 75 G HN 0.756 nan 8.290 nan 0.000 0.528 76 V N 3.274 123.194 119.914 0.011 0.000 2.599 76 V HA 0.288 4.405 4.120 -0.005 0.000 0.300 76 V C -0.536 175.564 176.094 0.011 0.000 1.034 76 V CA -0.509 61.797 62.300 0.010 0.000 1.115 76 V CB 0.880 32.709 31.823 0.009 0.000 0.934 76 V HN 0.337 nan 8.190 nan 0.000 0.485 77 P HA 0.047 nan 4.420 nan 0.000 0.272 77 P C 0.427 177.734 177.300 0.011 0.000 1.230 77 P CA -0.329 62.777 63.100 0.010 0.000 0.788 77 P CB 0.563 32.269 31.700 0.010 0.000 0.949 78 Q N 0.648 120.454 119.800 0.010 0.000 2.291 78 Q HA -0.177 4.160 4.340 -0.005 0.000 0.205 78 Q C 0.788 176.795 176.000 0.012 0.000 0.970 78 Q CA 1.592 57.401 55.803 0.010 0.000 0.876 78 Q CB -0.375 28.368 28.738 0.007 0.000 0.935 78 Q HN 0.379 nan 8.270 nan 0.000 0.455 79 E N 1.388 121.596 120.200 0.012 0.000 2.358 79 E HA 0.125 4.472 4.350 -0.005 0.000 0.195 79 E C 0.597 177.208 176.600 0.019 0.000 1.010 79 E CA 0.685 57.093 56.400 0.013 0.000 0.856 79 E CB 0.078 29.784 29.700 0.011 0.000 0.795 79 E HN 0.521 nan 8.360 nan 0.000 0.504 80 A N 0.708 123.541 122.820 0.021 0.000 2.292 80 A HA 0.487 4.804 4.320 -0.005 0.000 0.265 80 A C 0.653 178.261 177.584 0.040 0.000 1.133 80 A CA 0.139 52.194 52.037 0.029 0.000 0.807 80 A CB 0.175 19.190 19.000 0.025 0.000 1.102 80 A HN 0.194 nan 8.150 nan 0.000 0.502 81 T N -3.585 111.005 114.554 0.061 0.000 2.864 81 T HA 0.831 5.179 4.350 -0.005 0.000 0.289 81 T C -0.569 174.202 174.700 0.118 0.000 1.082 81 T CA -0.131 62.023 62.100 0.090 0.000 1.009 81 T CB 1.659 70.593 68.868 0.109 0.000 1.234 81 T HN 2.222 nan 8.240 nan 0.000 0.526 82 A N 0.796 123.717 122.820 0.168 0.000 2.594 82 A HA 0.761 5.078 4.320 -0.005 0.000 0.296 82 A C -1.899 175.847 177.584 0.270 0.000 1.061 82 A CA -1.083 51.036 52.037 0.136 0.000 0.689 82 A CB 1.276 20.299 19.000 0.038 0.000 1.280 82 A HN 1.254 nan 8.150 nan 0.000 0.406 83 W N 0.677 121.966 121.300 -0.018 0.000 3.137 83 W HA 0.728 5.387 4.660 -0.002 0.000 0.324 83 W C -0.298 176.210 176.519 -0.019 0.000 1.253 83 W CA -0.887 56.446 57.345 -0.019 0.000 1.183 83 W CB 0.948 30.396 29.460 -0.019 0.000 1.424 83 W HN 1.315 nan 8.180 nan 0.000 0.566 84 G N 1.285 110.199 108.800 0.190 0.000 2.441 84 G HA2 0.787 4.744 3.960 -0.005 0.000 0.334 84 G HA3 0.787 4.744 3.960 -0.005 0.000 0.334 84 G C -1.120 173.872 174.900 0.155 0.000 1.161 84 G CA -0.979 44.148 45.100 0.045 0.000 0.935 84 G HN 0.554 nan 8.290 nan 0.000 0.488 85 M N -0.328 119.296 119.600 0.040 0.000 2.618 85 M HA 0.664 5.141 4.480 -0.005 0.000 0.281 85 M C -1.287 175.040 176.300 0.045 0.000 1.267 85 M CA -1.292 54.076 55.300 0.113 0.000 0.845 85 M CB 2.229 34.940 32.600 0.184 0.000 1.732 85 M HN 0.333 nan 8.290 nan 0.000 0.461 86 N N 0.646 119.383 118.700 0.061 0.000 2.581 86 N HA 0.326 5.063 4.740 -0.005 0.000 0.279 86 N C -1.843 173.695 175.510 0.046 0.000 1.124 86 N CA -0.099 52.974 53.050 0.038 0.000 0.833 86 N CB 1.566 40.072 38.487 0.032 0.000 1.338 86 N HN 0.902 nan 8.380 nan 0.000 0.533 87 Q N 5.177 125.000 119.800 0.038 0.000 2.324 87 Q HA 0.364 4.701 4.340 -0.005 0.000 0.373 87 Q C -0.289 175.735 176.000 0.041 0.000 0.909 87 Q CA -0.403 55.430 55.803 0.050 0.000 1.135 87 Q CB -0.046 28.730 28.738 0.063 0.000 1.313 87 Q HN 0.735 nan 8.270 nan 0.000 0.417 91 S N 0.953 116.657 115.700 0.006 0.000 2.365 91 S HA -0.086 4.381 4.470 -0.005 0.000 0.225 91 S C 2.456 177.029 174.600 -0.045 0.000 1.039 91 S CA 1.939 60.128 58.200 -0.018 0.000 1.033 91 S CB -0.513 62.675 63.200 -0.021 0.000 0.887 91 S HN 0.687 nan 8.310 nan 0.000 0.447 92 G N 0.850 109.627 108.800 -0.039 0.000 2.422 92 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.218 92 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.218 92 G C 1.361 176.229 174.900 -0.054 0.000 1.140 92 G CA 0.605 45.674 45.100 -0.052 0.000 0.775 92 G HN 0.388 nan 8.290 nan 0.000 0.545 93 L N 0.191 121.395 121.223 -0.031 0.000 2.127 93 L HA 0.303 4.640 4.340 -0.005 0.000 0.203 93 L C 2.682 179.508 176.870 -0.073 0.000 1.080 93 L CA 1.327 56.150 54.840 -0.028 0.000 0.768 93 L CB -0.467 41.604 42.059 0.020 0.000 0.924 93 L HN 0.145 nan 8.230 nan 0.000 0.444 94 R N 0.408 120.867 120.500 -0.068 0.000 2.091 94 R HA -0.122 4.215 4.340 -0.005 0.000 0.238 94 R C 2.150 178.325 176.300 -0.207 0.000 1.136 94 R CA 1.819 57.836 56.100 -0.138 0.000 0.959 94 R CB -0.990 29.277 30.300 -0.055 0.000 0.856 94 R HN 0.441 nan 8.270 nan 0.000 0.437 95 A N -0.375 122.341 122.820 -0.172 0.000 1.940 95 A HA -0.126 4.191 4.320 -0.005 0.000 0.219 95 A C 2.311 179.761 177.584 -0.224 0.000 1.176 95 A CA 1.866 53.765 52.037 -0.230 0.000 0.631 95 A CB -0.644 18.210 19.000 -0.243 0.000 0.814 95 A HN 0.208 nan 8.150 nan 0.000 0.446 96 V N -0.480 119.323 119.914 -0.185 0.000 2.427 96 V HA -0.184 3.933 4.120 -0.005 0.000 0.248 96 V C 2.987 178.947 176.094 -0.223 0.000 1.051 96 V CA 1.764 63.965 62.300 -0.165 0.000 1.048 96 V CB -1.144 30.614 31.823 -0.109 0.000 0.666 96 V HN 0.612 nan 8.190 nan 0.000 0.456 97 A N -0.131 122.480 122.820 -0.348 0.000 1.898 97 A HA -0.094 4.223 4.320 -0.005 0.000 0.216 97 A C 2.203 179.481 177.584 -0.511 0.000 1.181 97 A CA 1.473 53.141 52.037 -0.615 0.000 0.620 97 A CB -0.490 17.727 19.000 -1.305 0.000 0.819 97 A HN 0.487 nan 8.150 nan 0.000 0.442 98 L N -0.582 120.414 121.223 -0.378 0.000 2.079 98 L HA -0.146 4.191 4.340 -0.005 0.000 0.210 98 L C 2.801 179.627 176.870 -0.074 0.000 1.081 98 L CA 1.161 55.904 54.840 -0.162 0.000 0.752 98 L CB -0.699 41.349 42.059 -0.019 0.000 0.896 98 L HN 0.488 nan 8.230 nan 0.000 0.433 99 G N -0.667 108.062 108.800 -0.119 0.000 2.402 99 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.216 99 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.216 99 G C 1.605 176.473 174.900 -0.053 0.000 1.162 99 G CA 0.582 45.639 45.100 -0.072 0.000 0.777 99 G HN 0.183 nan 8.290 nan 0.000 0.539 100 M N 0.514 120.060 119.600 -0.089 0.000 2.144 100 M HA -0.149 4.328 4.480 -0.005 0.000 0.260 100 M C 2.408 178.689 176.300 -0.030 0.000 1.067 100 M CA 1.763 57.026 55.300 -0.062 0.000 1.095 100 M CB -0.597 31.950 32.600 -0.088 0.000 1.365 100 M HN 0.342 nan 8.290 nan 0.000 0.406 101 Q N -0.537 119.238 119.800 -0.042 0.000 2.172 101 Q HA -0.158 4.179 4.340 -0.005 0.000 0.200 101 Q C 2.005 178.021 176.000 0.026 0.000 0.964 101 Q CA 1.097 56.903 55.803 0.005 0.000 0.855 101 Q CB -0.045 28.697 28.738 0.007 0.000 0.918 101 Q HN 0.577 nan 8.270 nan 0.000 0.444 102 Q N 0.396 120.217 119.800 0.034 0.000 2.124 102 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 102 Q C 2.021 178.040 176.000 0.032 0.000 0.977 102 Q CA 1.251 57.083 55.803 0.048 0.000 0.850 102 Q CB -0.161 28.622 28.738 0.075 0.000 0.901 102 Q HN 0.478 nan 8.270 nan 0.000 0.429 103 I N 0.473 121.056 120.570 0.021 0.000 2.333 103 I HA -0.152 4.015 4.170 -0.005 0.000 0.246 103 I C 2.341 178.470 176.117 0.019 0.000 1.106 103 I CA 0.806 62.117 61.300 0.017 0.000 1.411 103 I CB -0.430 37.576 38.000 0.009 0.000 1.082 103 I HN 0.037 nan 8.210 nan 0.000 0.420 104 A N 0.770 123.603 122.820 0.022 0.000 1.940 104 A HA -0.231 4.086 4.320 -0.005 0.000 0.219 104 A C 2.307 179.907 177.584 0.027 0.000 1.176 104 A CA 2.424 54.478 52.037 0.028 0.000 0.631 104 A CB -1.172 17.852 19.000 0.039 0.000 0.814 104 A HN 0.525 nan 8.150 nan 0.000 0.446 105 T N -4.235 110.336 114.554 0.027 0.000 3.129 105 T HA 0.399 4.746 4.350 -0.005 0.000 0.251 105 T C 1.256 175.968 174.700 0.019 0.000 1.117 105 T CA 0.997 63.111 62.100 0.024 0.000 1.034 105 T CB -0.175 68.708 68.868 0.025 0.000 0.968 105 T HN 1.742 nan 8.240 nan 0.000 0.526 106 G N 1.615 110.426 108.800 0.019 0.000 2.176 106 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.252 106 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.252 106 G C 0.365 175.274 174.900 0.016 0.000 1.024 106 G CA 0.298 45.407 45.100 0.016 0.000 0.755 106 G HN 0.560 nan 8.290 nan 0.000 0.507 107 D N -0.185 120.226 120.400 0.019 0.000 2.367 107 D HA 0.444 5.081 4.640 -0.005 0.000 0.207 107 D C 1.318 177.633 176.300 0.025 0.000 1.034 107 D CA 1.275 55.286 54.000 0.019 0.000 0.861 107 D CB 0.638 41.450 40.800 0.019 0.000 0.943 107 D HN 0.931 nan 8.370 nan 0.000 0.515 108 A N -0.715 122.121 122.820 0.027 0.000 2.609 108 A HA 0.569 4.886 4.320 -0.005 0.000 0.291 108 A C 0.272 177.868 177.584 0.020 0.000 1.096 108 A CA -0.392 51.661 52.037 0.027 0.000 0.684 108 A CB 1.537 20.559 19.000 0.038 0.000 1.282 108 A HN -0.121 nan 8.150 nan 0.000 0.412 109 S N -0.597 115.113 115.700 0.017 0.000 2.599 109 S HA 0.396 4.863 4.470 -0.005 0.000 0.236 109 S C 0.231 174.837 174.600 0.010 0.000 1.077 109 S CA 0.477 58.685 58.200 0.013 0.000 0.906 109 S CB 0.110 63.317 63.200 0.011 0.000 0.804 109 S HN 0.532 nan 8.310 nan 0.000 0.497 110 I N 2.745 123.321 120.570 0.010 0.000 2.478 110 I HA 0.425 4.592 4.170 -0.005 0.000 0.287 110 I C -1.478 174.641 176.117 0.003 0.000 1.042 110 I CA -0.402 60.901 61.300 0.005 0.000 1.067 110 I CB 1.841 39.844 38.000 0.006 0.000 1.233 110 I HN 0.071 nan 8.210 nan 0.000 0.431 111 I N 6.656 127.222 120.570 -0.007 0.000 2.545 111 I HA 0.404 4.571 4.170 -0.005 0.000 0.292 111 I C -0.264 175.832 176.117 -0.034 0.000 1.040 111 I CA -0.827 60.462 61.300 -0.019 0.000 1.068 111 I CB 2.411 40.397 38.000 -0.024 0.000 1.251 111 I HN 0.114 nan 8.210 nan 0.000 0.424 112 V N 5.154 125.040 119.914 -0.047 0.000 2.370 112 V HA 0.771 4.888 4.120 -0.005 0.000 0.283 112 V C 0.230 176.266 176.094 -0.098 0.000 1.023 112 V CA -0.422 61.844 62.300 -0.056 0.000 0.857 112 V CB 1.400 33.199 31.823 -0.040 0.000 0.985 112 V HN 0.886 nan 8.190 nan 0.000 0.443 113 A N 3.631 126.390 122.820 -0.102 0.000 2.414 113 A HA 1.041 5.358 4.320 -0.005 0.000 0.306 113 A C 0.175 177.688 177.584 -0.118 0.000 1.054 113 A CA 0.169 52.118 52.037 -0.147 0.000 0.724 113 A CB 2.128 21.029 19.000 -0.165 0.000 1.267 113 A HN 1.289 nan 8.150 nan 0.000 0.418 114 G N -0.258 108.460 108.800 -0.137 0.000 2.593 114 G HA2 0.670 4.627 3.960 -0.005 0.000 0.103 114 G HA3 0.670 4.627 3.960 -0.005 0.000 0.103 114 G C -0.149 174.685 174.900 -0.109 0.000 1.103 114 G CA 0.525 45.565 45.100 -0.100 0.000 1.109 114 G HN 2.048 nan 8.290 nan 0.000 0.516 115 G N -0.546 108.204 108.800 -0.082 0.000 2.646 115 G HA2 0.745 4.702 3.960 -0.005 0.000 0.291 115 G HA3 0.745 4.702 3.960 -0.005 0.000 0.291 115 G C -0.792 174.068 174.900 -0.068 0.000 1.445 115 G CA 0.095 45.148 45.100 -0.078 0.000 0.814 115 G HN 1.512 nan 8.290 nan 0.000 0.495 116 M N -0.518 119.044 119.600 -0.064 0.000 2.520 116 M HA 0.923 5.400 4.480 -0.005 0.000 0.280 116 M C -1.797 174.469 176.300 -0.057 0.000 1.232 116 M CA -0.982 54.276 55.300 -0.070 0.000 0.892 116 M CB 2.781 35.336 32.600 -0.076 0.000 1.728 116 M HN 0.488 nan 8.290 nan 0.000 0.475 117 E N 0.754 120.917 120.200 -0.062 0.000 2.347 117 E HA 0.456 4.803 4.350 -0.005 0.000 0.285 117 E C -1.992 174.588 176.600 -0.033 0.000 0.925 117 E CA -0.136 56.241 56.400 -0.038 0.000 0.779 117 E CB 2.426 32.108 29.700 -0.029 0.000 1.233 117 E HN 0.732 nan 8.360 nan 0.000 0.414 118 S N 5.267 120.959 115.700 -0.014 0.000 2.577 118 S HA 0.297 4.764 4.470 -0.005 0.000 0.294 118 S C 0.735 175.367 174.600 0.053 0.000 1.161 118 S CA -0.396 57.810 58.200 0.010 0.000 1.143 118 S CB 0.168 63.360 63.200 -0.013 0.000 0.991 118 S HN 0.721 nan 8.310 nan 0.000 0.475 119 M N 2.304 121.959 119.600 0.093 0.000 2.229 119 M HA -0.054 4.423 4.480 -0.005 0.000 0.264 119 M C 2.246 178.721 176.300 0.293 0.000 1.063 119 M CA 1.193 56.589 55.300 0.160 0.000 1.114 119 M CB -0.401 32.278 32.600 0.132 0.000 1.387 119 M HN 0.586 nan 8.290 nan 0.000 0.420 120 S N 0.426 116.262 115.700 0.226 0.000 2.359 120 S HA -0.068 4.400 4.470 -0.005 0.000 0.224 120 S C 1.744 176.355 174.600 0.017 0.000 1.035 120 S CA 1.170 59.380 58.200 0.016 0.000 1.018 120 S CB -0.168 62.970 63.200 -0.104 0.000 0.876 120 S HN 0.437 nan 8.310 nan 0.000 0.448 121 M N 1.152 120.774 119.600 0.037 0.000 2.659 121 M HA 0.216 4.693 4.480 -0.005 0.000 0.243 121 M C 0.787 177.117 176.300 0.050 0.000 1.111 121 M CA -0.026 55.293 55.300 0.032 0.000 1.070 121 M CB -1.505 31.108 32.600 0.022 0.000 1.525 121 M HN 0.169 nan 8.290 nan 0.000 0.517 122 A N 3.281 126.141 122.820 0.067 0.000 2.520 122 A HA 0.357 4.675 4.320 -0.005 0.000 0.245 122 A C -1.982 175.629 177.584 0.044 0.000 1.072 122 A CA -0.715 51.352 52.037 0.049 0.000 0.761 122 A CB -0.553 18.475 19.000 0.046 0.000 1.004 122 A HN 0.164 nan 8.150 nan 0.000 0.499 123 P HA 0.445 nan 4.420 nan 0.000 0.286 123 P C -0.950 176.363 177.300 0.022 0.000 1.292 123 P CA -0.471 62.674 63.100 0.075 0.000 0.842 123 P CB 0.833 32.579 31.700 0.077 0.000 1.207 124 H N -1.170 117.934 119.070 0.057 0.000 2.481 124 H HA 0.472 5.025 4.556 -0.004 0.000 0.339 124 H C 0.314 175.683 175.328 0.068 0.000 1.131 124 H CA 0.178 56.263 56.048 0.063 0.000 1.301 124 H CB 0.493 30.291 29.762 0.060 0.000 1.476 124 H HN 0.619 nan 8.280 nan 0.000 0.529 125 C N 0.759 120.165 119.300 0.176 0.000 3.236 125 C HA 0.994 5.451 4.460 -0.005 0.000 0.312 125 C C -0.942 174.143 174.990 0.158 0.000 1.374 125 C CA -0.601 58.501 59.018 0.139 0.000 1.455 125 C CB 0.811 28.604 27.740 0.088 0.000 1.834 125 C HN 1.033 nan 8.230 nan 0.000 0.460 126 A N 0.405 123.309 122.820 0.140 0.000 2.577 126 A HA 0.636 4.953 4.320 -0.005 0.000 0.297 126 A C -1.265 176.366 177.584 0.078 0.000 1.060 126 A CA -0.220 51.899 52.037 0.138 0.000 0.697 126 A CB 0.658 19.790 19.000 0.220 0.000 1.281 126 A HN 1.388 nan 8.150 nan 0.000 0.402 127 H N 3.249 122.301 119.070 -0.031 0.000 2.782 127 H HA 0.503 5.057 4.556 -0.003 0.000 0.285 127 H C -0.685 174.569 175.328 -0.124 0.000 1.093 127 H CA 0.096 56.110 56.048 -0.057 0.000 1.410 127 H CB 0.632 30.368 29.762 -0.043 0.000 1.439 127 H HN 0.544 nan 8.280 nan 0.000 0.469 128 L N 5.043 125.969 121.223 -0.496 0.000 3.016 128 L HA 0.223 4.560 4.340 -0.005 0.000 0.267 128 L C 2.244 178.857 176.870 -0.428 0.000 1.182 128 L CA -0.167 54.403 54.840 -0.450 0.000 0.997 128 L CB 0.286 42.166 42.059 -0.298 0.000 1.354 128 L HN 0.526 nan 8.230 nan 0.000 0.569 129 R N 0.617 120.766 120.500 -0.586 0.000 2.096 129 R HA -0.062 4.275 4.340 -0.005 0.000 0.235 129 R C 2.243 178.401 176.300 -0.237 0.000 1.127 129 R CA 1.497 57.403 56.100 -0.322 0.000 0.968 129 R CB -0.337 29.841 30.300 -0.202 0.000 0.861 129 R HN 0.413 nan 8.270 nan 0.000 0.440 130 G N 0.294 108.919 108.800 -0.292 0.000 2.414 130 G HA2 0.075 4.032 3.960 -0.005 0.000 0.215 130 G HA3 0.075 4.032 3.960 -0.005 0.000 0.215 130 G C 0.437 175.263 174.900 -0.123 0.000 1.188 130 G CA 0.683 45.710 45.100 -0.122 0.000 0.783 130 G HN 0.586 nan 8.290 nan 0.000 0.537 131 G N -1.323 107.372 108.800 -0.176 0.000 3.445 131 G HA2 0.139 4.096 3.960 -0.005 0.000 0.686 131 G HA3 0.139 4.096 3.960 -0.005 0.000 0.686 131 G C -0.573 174.256 174.900 -0.117 0.000 1.113 131 G CA -0.472 44.539 45.100 -0.148 0.000 0.974 131 G HN 0.847 nan 8.290 nan 0.000 0.492 132 V N 4.591 124.414 119.914 -0.152 0.000 2.439 132 V HA 0.152 4.269 4.120 -0.005 0.000 0.271 132 V C 1.784 177.865 176.094 -0.020 0.000 1.040 132 V CA 0.143 62.394 62.300 -0.082 0.000 1.002 132 V CB 1.129 32.896 31.823 -0.093 0.000 1.000 132 V HN 0.805 nan 8.190 nan 0.000 0.477 133 K N 4.105 124.503 120.400 -0.004 0.000 2.097 133 K HA 0.017 4.334 4.320 -0.005 0.000 0.206 133 K C 0.459 177.075 176.600 0.026 0.000 1.049 133 K CA 1.264 57.555 56.287 0.007 0.000 0.933 133 K CB 0.194 32.698 32.500 0.007 0.000 0.717 133 K HN 0.628 nan 8.250 nan 0.000 0.442 134 M N -1.456 118.169 119.600 0.042 0.000 2.415 134 M HA 0.334 4.811 4.480 -0.005 0.000 0.292 134 M C -1.526 174.815 176.300 0.069 0.000 1.107 134 M CA 0.265 55.596 55.300 0.051 0.000 0.927 134 M CB 2.244 34.864 32.600 0.034 0.000 1.808 134 M HN 0.431 nan 8.290 nan 0.000 0.509 135 G N 2.645 111.491 108.800 0.076 0.000 2.612 135 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.686 135 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.686 135 G C -1.632 173.335 174.900 0.112 0.000 1.274 135 G CA -0.750 44.395 45.100 0.075 0.000 0.849 135 G HN 0.717 nan 8.290 nan 0.000 0.595 136 D N -0.290 120.147 120.400 0.062 0.000 2.368 136 D HA 0.611 5.248 4.640 -0.005 0.000 0.240 136 D C 0.595 176.964 176.300 0.116 0.000 1.169 136 D CA 1.106 55.110 54.000 0.007 0.000 0.906 136 D CB 0.609 41.383 40.800 -0.044 0.000 1.187 136 D HN 0.709 nan 8.370 nan 0.000 0.435 137 F N -2.447 117.513 119.950 0.017 0.000 2.643 137 F HA 0.550 5.074 4.527 -0.005 0.000 0.314 137 F C -0.533 175.285 175.800 0.030 0.000 1.096 137 F CA -1.374 56.641 58.000 0.024 0.000 0.953 137 F CB 1.148 40.162 39.000 0.023 0.000 1.345 137 F HN -0.128 nan 8.300 nan 0.000 0.468 138 K N 2.273 122.830 120.400 0.261 0.000 2.234 138 K HA 0.423 4.741 4.320 -0.005 0.000 0.282 138 K C -0.719 176.022 176.600 0.235 0.000 1.039 138 K CA -0.667 55.711 56.287 0.151 0.000 0.928 138 K CB 1.070 33.652 32.500 0.137 0.000 1.039 138 K HN 0.509 nan 8.250 nan 0.000 0.470 139 M N 4.325 124.003 119.600 0.130 0.000 2.084 139 M HA 0.264 4.741 4.480 -0.005 0.000 0.351 139 M C -0.410 176.035 176.300 0.242 0.000 1.240 139 M CA -0.593 54.824 55.300 0.195 0.000 1.083 139 M CB 0.613 33.281 32.600 0.114 0.000 1.593 139 M HN 0.377 nan 8.290 nan 0.000 0.463 140 I N 2.907 123.603 120.570 0.210 0.000 2.342 140 I HA 0.121 4.289 4.170 -0.005 0.000 0.291 140 I C 0.451 176.588 176.117 0.034 0.000 1.010 140 I CA -0.527 60.855 61.300 0.135 0.000 1.308 140 I CB 0.848 38.899 38.000 0.086 0.000 1.400 140 I HN 0.505 nan 8.210 nan 0.000 0.488 141 D N 5.071 125.422 120.400 -0.081 0.000 2.346 141 D HA -0.017 4.620 4.640 -0.005 0.000 0.260 141 D C 1.442 177.624 176.300 -0.196 0.000 1.252 141 D CA 0.113 53.849 54.000 -0.440 0.000 0.895 141 D CB 1.071 41.697 40.800 -0.290 0.000 1.097 141 D HN 0.707 nan 8.370 nan 0.000 0.489 142 T N 1.411 115.859 114.554 -0.177 0.000 2.833 142 T HA -0.222 4.125 4.350 -0.005 0.000 0.269 142 T C 2.014 176.675 174.700 -0.064 0.000 1.054 142 T CA 0.770 62.824 62.100 -0.077 0.000 1.135 142 T CB -0.179 68.665 68.868 -0.041 0.000 0.869 142 T HN 0.492 nan 8.240 nan 0.000 0.466 143 M N 0.423 119.981 119.600 -0.071 0.000 2.080 143 M HA -0.055 4.422 4.480 -0.005 0.000 0.260 143 M C 1.899 178.167 176.300 -0.054 0.000 1.068 143 M CA 1.807 57.081 55.300 -0.043 0.000 1.109 143 M CB -0.237 32.357 32.600 -0.010 0.000 1.342 143 M HN 0.181 nan 8.290 nan 0.000 0.405 144 I N 0.469 121.010 120.570 -0.047 0.000 2.233 144 I HA -0.227 3.941 4.170 -0.005 0.000 0.243 144 I C 2.381 178.467 176.117 -0.051 0.000 1.093 144 I CA 1.442 62.724 61.300 -0.030 0.000 1.380 144 I CB -1.487 36.533 38.000 0.032 0.000 1.067 144 I HN 0.327 nan 8.210 nan 0.000 0.413 145 K N 1.349 121.724 120.400 -0.041 0.000 2.025 145 K HA -0.153 4.164 4.320 -0.005 0.000 0.207 145 K C 1.499 178.062 176.600 -0.061 0.000 1.049 145 K CA 1.702 57.963 56.287 -0.042 0.000 0.933 145 K CB -0.074 32.409 32.500 -0.028 0.000 0.714 145 K HN 0.166 nan 8.250 nan 0.000 0.438 146 D N -1.508 118.859 120.400 -0.055 0.000 2.346 146 D HA 0.100 4.737 4.640 -0.005 0.000 0.206 146 D C 1.471 177.738 176.300 -0.055 0.000 1.001 146 D CA 0.983 54.951 54.000 -0.053 0.000 0.871 146 D CB 0.607 41.385 40.800 -0.037 0.000 0.943 146 D HN 0.430 nan 8.370 nan 0.000 0.518 147 G N -0.183 108.580 108.800 -0.063 0.000 2.720 147 G HA2 0.117 4.074 3.960 -0.005 0.000 0.204 147 G HA3 0.117 4.074 3.960 -0.005 0.000 0.204 147 G C 1.256 176.101 174.900 -0.092 0.000 1.113 147 G CA -0.046 45.015 45.100 -0.064 0.000 0.805 147 G HN 0.197 nan 8.290 nan 0.000 0.536 148 L N 0.864 122.000 121.223 -0.145 0.000 3.086 148 L HA 0.313 4.650 4.340 -0.005 0.000 0.274 148 L C -0.089 176.570 176.870 -0.351 0.000 1.184 148 L CA 0.040 54.711 54.840 -0.282 0.000 1.002 148 L CB 1.222 43.040 42.059 -0.401 0.000 1.383 148 L HN -0.091 nan 8.230 nan 0.000 0.582 149 T N -0.272 114.175 114.554 -0.178 0.000 2.794 149 T HA 0.201 4.548 4.350 -0.005 0.000 0.280 149 T C -0.578 174.070 174.700 -0.086 0.000 0.987 149 T CA -0.381 61.658 62.100 -0.101 0.000 0.993 149 T CB 2.126 70.962 68.868 -0.054 0.000 0.939 149 T HN -0.024 nan 8.240 nan 0.000 0.449 150 D N 1.695 122.073 120.400 -0.037 0.000 2.425 150 D HA 0.355 4.992 4.640 -0.005 0.000 0.247 150 D C 1.062 177.222 176.300 -0.232 0.000 1.147 150 D CA -0.191 53.766 54.000 -0.071 0.000 0.879 150 D CB 0.720 41.552 40.800 0.054 0.000 1.179 150 D HN 0.542 nan 8.370 nan 0.000 0.456 151 A N 3.122 125.658 122.820 -0.473 0.000 2.067 151 A HA -0.014 4.303 4.320 -0.005 0.000 0.217 151 A C 1.297 178.406 177.584 -0.792 0.000 1.156 151 A CA 0.674 52.295 52.037 -0.693 0.000 0.683 151 A CB -0.389 18.071 19.000 -0.901 0.000 0.808 151 A HN 0.631 nan 8.150 nan 0.000 0.455 152 F N -3.105 116.731 119.950 -0.190 0.000 2.437 152 F HA 0.192 4.715 4.527 -0.006 0.000 0.288 152 F C 1.645 177.083 175.800 -0.604 0.000 1.085 152 F CA 0.488 58.259 58.000 -0.381 0.000 1.430 152 F CB -0.304 38.444 39.000 -0.420 0.000 1.120 152 F HN 0.208 nan 8.300 nan 0.000 0.556 153 Y N -0.585 119.597 120.300 -0.197 0.000 2.442 153 Y HA 0.417 4.965 4.550 -0.003 0.000 0.250 153 Y C 1.997 177.580 175.900 -0.528 0.000 1.113 153 Y CA 0.091 57.912 58.100 -0.465 0.000 1.273 153 Y CB 0.259 38.169 38.460 -0.916 0.000 1.138 153 Y HN 0.113 nan 8.280 nan 0.000 0.522 154 G N -0.016 108.623 108.800 -0.269 0.000 2.179 154 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.260 154 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.260 154 G C -0.133 174.761 174.900 -0.010 0.000 0.977 154 G CA 0.506 45.529 45.100 -0.129 0.000 0.641 154 G HN 0.393 nan 8.290 nan 0.000 0.533 155 Y N -0.642 119.718 120.300 0.100 0.000 2.568 155 Y HA 0.827 5.375 4.550 -0.003 0.000 0.327 155 Y C 0.497 176.445 175.900 0.081 0.000 1.163 155 Y CA -2.978 55.180 58.100 0.096 0.000 1.219 155 Y CB 0.337 38.847 38.460 0.083 0.000 1.308 155 Y HN 0.248 nan 8.280 nan 0.000 0.503 156 H N 2.249 121.467 119.070 0.247 0.000 2.757 156 H HA 0.094 4.648 4.556 -0.004 0.000 0.370 156 H C 1.096 176.398 175.328 -0.043 0.000 1.172 156 H CA 0.111 56.210 56.048 0.086 0.000 1.426 156 H CB 1.120 30.935 29.762 0.088 0.000 1.438 156 H HN 0.812 nan 8.280 nan 0.000 0.612 157 M N 2.977 122.574 119.600 -0.006 0.000 2.195 157 M HA -0.128 4.349 4.480 -0.005 0.000 0.260 157 M C 2.295 178.404 176.300 -0.319 0.000 1.066 157 M CA 1.447 56.766 55.300 0.033 0.000 1.089 157 M CB -1.581 31.140 32.600 0.200 0.000 1.377 157 M HN 0.790 nan 8.290 nan 0.000 0.411 158 G N -0.653 107.839 108.800 -0.512 0.000 2.432 158 G HA2 -0.190 3.768 3.960 -0.005 0.000 0.219 158 G HA3 -0.190 3.768 3.960 -0.005 0.000 0.219 158 G C 1.554 175.770 174.900 -1.140 0.000 1.135 158 G CA 1.432 45.479 45.100 -1.755 0.000 0.767 158 G HN 0.427 nan 8.290 nan 0.000 0.550 159 T N 0.881 115.008 114.554 -0.711 0.000 2.904 159 T HA -0.109 4.238 4.350 -0.005 0.000 0.267 159 T C 2.823 177.179 174.700 -0.573 0.000 1.059 159 T CA 1.917 63.657 62.100 -0.599 0.000 1.137 159 T CB -0.420 67.994 68.868 -0.758 0.000 0.879 159 T HN 0.586 nan 8.240 nan 0.000 0.467 160 T N 0.896 115.194 114.554 -0.427 0.000 2.821 160 T HA 0.050 4.397 4.350 -0.005 0.000 0.267 160 T C 2.262 176.771 174.700 -0.319 0.000 1.046 160 T CA 1.055 62.998 62.100 -0.262 0.000 1.139 160 T CB -0.516 68.309 68.868 -0.071 0.000 0.871 160 T HN 0.293 nan 8.240 nan 0.000 0.454 161 A N 1.976 124.472 122.820 -0.540 0.000 1.908 161 A HA -0.113 4.204 4.320 -0.005 0.000 0.218 161 A C 2.468 179.860 177.584 -0.321 0.000 1.181 161 A CA 1.554 53.285 52.037 -0.511 0.000 0.627 161 A CB -0.567 17.842 19.000 -0.985 0.000 0.818 161 A HN 0.528 nan 8.150 nan 0.000 0.445 162 E N 0.351 120.350 120.200 -0.335 0.000 2.077 162 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 162 E C 1.767 178.272 176.600 -0.157 0.000 0.989 162 E CA 1.145 57.422 56.400 -0.206 0.000 0.800 162 E CB -0.493 29.087 29.700 -0.199 0.000 0.746 162 E HN 0.570 nan 8.360 nan 0.000 0.452 163 N N 0.776 119.358 118.700 -0.197 0.000 2.060 163 N HA -0.149 4.588 4.740 -0.005 0.000 0.195 163 N C 2.031 177.514 175.510 -0.044 0.000 1.028 163 N CA 1.037 54.010 53.050 -0.128 0.000 0.861 163 N CB -0.585 37.813 38.487 -0.147 0.000 1.029 163 N HN 0.011 nan 8.380 nan 0.000 0.428 164 V N 1.291 121.176 119.914 -0.049 0.000 2.358 164 V HA -0.153 3.965 4.120 -0.005 0.000 0.246 164 V C 2.371 178.512 176.094 0.078 0.000 1.047 164 V CA 1.651 63.972 62.300 0.035 0.000 1.035 164 V CB -0.967 30.814 31.823 -0.071 0.000 0.658 164 V HN 0.318 nan 8.190 nan 0.000 0.452 165 A N -0.172 122.644 122.820 -0.006 0.000 1.940 165 A HA -0.248 4.070 4.320 -0.005 0.000 0.219 165 A C 2.299 179.915 177.584 0.053 0.000 1.176 165 A CA 1.968 54.016 52.037 0.018 0.000 0.631 165 A CB -0.391 18.595 19.000 -0.023 0.000 0.814 165 A HN 0.549 nan 8.150 nan 0.000 0.446 166 K N -0.922 119.493 120.400 0.026 0.000 2.062 166 K HA -0.153 4.164 4.320 -0.005 0.000 0.205 166 K C 2.338 178.958 176.600 0.034 0.000 1.051 166 K CA 1.422 57.720 56.287 0.017 0.000 0.941 166 K CB -0.172 32.320 32.500 -0.014 0.000 0.719 166 K HN 0.705 nan 8.250 nan 0.000 0.440 167 Q N -0.380 119.460 119.800 0.067 0.000 2.172 167 Q HA -0.137 4.200 4.340 -0.005 0.000 0.200 167 Q C 0.907 176.889 176.000 -0.030 0.000 0.964 167 Q CA 1.183 57.001 55.803 0.024 0.000 0.855 167 Q CB 0.137 28.910 28.738 0.058 0.000 0.918 167 Q HN 0.343 nan 8.270 nan 0.000 0.444 168 W N 0.802 122.076 121.300 -0.042 0.000 3.220 168 W HA 0.267 4.924 4.660 -0.006 0.000 0.328 168 W C -0.214 176.287 176.519 -0.030 0.000 1.205 168 W CA -0.079 57.244 57.345 -0.036 0.000 1.773 168 W CB 0.522 29.957 29.460 -0.041 0.000 1.086 168 W HN 0.154 nan 8.180 nan 0.000 0.622 169 Q N 0.247 120.126 119.800 0.131 0.000 2.470 169 Q HA -0.203 4.134 4.340 -0.005 0.000 0.294 169 Q C -0.599 175.449 176.000 0.081 0.000 1.356 169 Q CA 0.328 56.173 55.803 0.072 0.000 0.805 169 Q CB -2.229 26.529 28.738 0.033 0.000 1.157 169 Q HN 0.276 nan 8.270 nan 0.000 0.431 170 L N 1.395 122.669 121.223 0.085 0.000 2.255 170 L HA 0.316 4.653 4.340 -0.005 0.000 0.289 170 L C 1.018 177.913 176.870 0.041 0.000 1.046 170 L CA -0.470 54.407 54.840 0.062 0.000 0.816 170 L CB 0.994 43.078 42.059 0.041 0.000 1.197 170 L HN 0.244 nan 8.230 nan 0.000 0.427 171 S N 1.954 117.679 115.700 0.041 0.000 2.573 171 S HA 0.056 4.523 4.470 -0.005 0.000 0.277 171 S C 1.128 175.751 174.600 0.038 0.000 1.346 171 S CA -0.560 57.661 58.200 0.036 0.000 1.034 171 S CB 1.299 64.521 63.200 0.036 0.000 0.879 171 S HN 0.718 nan 8.310 nan 0.000 0.528 172 R N 1.403 121.923 120.500 0.034 0.000 2.103 172 R HA -0.160 4.177 4.340 -0.005 0.000 0.242 172 R C 1.198 177.528 176.300 0.049 0.000 1.142 172 R CA 2.459 58.583 56.100 0.040 0.000 0.960 172 R CB -1.192 29.127 30.300 0.033 0.000 0.858 172 R HN 0.811 nan 8.270 nan 0.000 0.439 173 D N -0.137 120.290 120.400 0.045 0.000 2.117 173 D HA -0.159 4.479 4.640 -0.005 0.000 0.197 173 D C 1.700 178.039 176.300 0.065 0.000 0.987 173 D CA 1.559 55.589 54.000 0.050 0.000 0.829 173 D CB -0.260 40.564 40.800 0.041 0.000 0.961 173 D HN 0.542 nan 8.370 nan 0.000 0.460 174 E N 0.380 120.619 120.200 0.066 0.000 2.051 174 E HA -0.209 4.138 4.350 -0.005 0.000 0.192 174 E C 1.913 178.582 176.600 0.115 0.000 0.991 174 E CA 0.937 57.388 56.400 0.085 0.000 0.799 174 E CB 0.087 29.830 29.700 0.071 0.000 0.748 174 E HN 0.300 nan 8.360 nan 0.000 0.449 175 Q N 0.145 119.999 119.800 0.090 0.000 2.124 175 Q HA -0.174 4.163 4.340 -0.005 0.000 0.202 175 Q C 1.814 177.913 176.000 0.165 0.000 0.977 175 Q CA 1.522 57.391 55.803 0.109 0.000 0.850 175 Q CB 0.019 28.799 28.738 0.071 0.000 0.901 175 Q HN 0.301 nan 8.270 nan 0.000 0.429 176 D N 0.413 120.885 120.400 0.120 0.000 2.117 176 D HA -0.110 4.527 4.640 -0.005 0.000 0.198 176 D C 1.766 178.131 176.300 0.108 0.000 0.982 176 D CA 1.297 55.361 54.000 0.106 0.000 0.828 176 D CB -0.213 40.630 40.800 0.071 0.000 0.967 176 D HN 0.262 nan 8.370 nan 0.000 0.464 177 A N 0.261 123.147 122.820 0.111 0.000 1.902 177 A HA -0.170 4.147 4.320 -0.005 0.000 0.217 177 A C 2.120 179.769 177.584 0.108 0.000 1.181 177 A CA 0.980 53.072 52.037 0.091 0.000 0.623 177 A CB -1.043 18.010 19.000 0.088 0.000 0.818 177 A HN 0.260 nan 8.150 nan 0.000 0.443 178 F N 0.953 120.922 119.950 0.033 0.000 2.126 178 F HA -0.131 4.393 4.527 -0.004 0.000 0.299 178 F C 2.503 178.323 175.800 0.033 0.000 1.096 178 F CA 1.390 59.411 58.000 0.036 0.000 1.255 178 F CB -0.299 38.727 39.000 0.043 0.000 0.997 178 F HN 0.250 nan 8.300 nan 0.000 0.479 179 A N -0.438 122.515 122.820 0.223 0.000 1.898 179 A HA -0.088 4.229 4.320 -0.005 0.000 0.216 179 A C 2.256 179.840 177.584 -0.000 0.000 1.181 179 A CA 1.730 53.845 52.037 0.129 0.000 0.620 179 A CB -1.298 17.796 19.000 0.157 0.000 0.819 179 A HN 0.251 nan 8.150 nan 0.000 0.442 180 V N -0.030 119.885 119.914 0.001 0.000 2.343 180 V HA -0.238 3.879 4.120 -0.005 0.000 0.247 180 V C 3.016 179.068 176.094 -0.069 0.000 1.051 180 V CA 1.860 64.144 62.300 -0.025 0.000 1.036 180 V CB -1.232 30.587 31.823 -0.007 0.000 0.654 180 V HN 0.596 nan 8.190 nan 0.000 0.451 181 A N -0.681 122.071 122.820 -0.112 0.000 1.972 181 A HA -0.216 4.101 4.320 -0.005 0.000 0.219 181 A C 2.548 180.015 177.584 -0.196 0.000 1.169 181 A CA 2.088 54.030 52.037 -0.158 0.000 0.635 181 A CB -0.651 18.230 19.000 -0.200 0.000 0.810 181 A HN 0.483 nan 8.150 nan 0.000 0.446 182 S N -0.955 114.594 115.700 -0.251 0.000 2.355 182 S HA -0.184 4.283 4.470 -0.005 0.000 0.222 182 S C 2.196 176.744 174.600 -0.087 0.000 1.031 182 S CA 1.474 59.555 58.200 -0.198 0.000 0.993 182 S CB -0.370 62.727 63.200 -0.172 0.000 0.859 182 S HN 0.605 nan 8.310 nan 0.000 0.453 183 Q N 1.131 120.889 119.800 -0.070 0.000 2.061 183 Q HA -0.108 4.229 4.340 -0.005 0.000 0.204 183 Q C 2.005 177.976 176.000 -0.048 0.000 0.984 183 Q CA 1.681 57.455 55.803 -0.048 0.000 0.846 183 Q CB -0.834 27.874 28.738 -0.050 0.000 0.902 183 Q HN 0.709 nan 8.270 nan 0.000 0.421 184 N N 0.402 119.064 118.700 -0.062 0.000 2.142 184 N HA -0.108 4.629 4.740 -0.005 0.000 0.186 184 N C 1.771 177.242 175.510 -0.065 0.000 1.023 184 N CA 0.639 53.650 53.050 -0.065 0.000 0.852 184 N CB 0.037 38.487 38.487 -0.062 0.000 0.998 184 N HN 0.178 nan 8.380 nan 0.000 0.424 185 K N 0.827 121.189 120.400 -0.065 0.000 2.057 185 K HA -0.064 4.253 4.320 -0.005 0.000 0.207 185 K C 2.109 178.698 176.600 -0.018 0.000 1.049 185 K CA 1.155 57.408 56.287 -0.055 0.000 0.931 185 K CB -0.078 32.384 32.500 -0.064 0.000 0.714 185 K HN 0.158 nan 8.250 nan 0.000 0.440 186 A N 1.404 124.241 122.820 0.028 0.000 1.929 186 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 186 A C 2.052 179.708 177.584 0.119 0.000 1.176 186 A CA 1.398 53.526 52.037 0.151 0.000 0.628 186 A CB -0.341 18.750 19.000 0.151 0.000 0.816 186 A HN 0.398 nan 8.150 nan 0.000 0.444 187 E N 0.094 120.291 120.200 -0.006 0.000 2.077 187 E HA -0.120 4.227 4.350 -0.005 0.000 0.193 187 E C 2.102 178.624 176.600 -0.131 0.000 0.989 187 E CA 1.063 57.382 56.400 -0.135 0.000 0.800 187 E CB -0.263 29.290 29.700 -0.244 0.000 0.746 187 E HN 0.509 nan 8.360 nan 0.000 0.452 188 A N 1.328 124.087 122.820 -0.101 0.000 1.877 188 A HA -0.110 4.207 4.320 -0.005 0.000 0.216 188 A C 2.440 179.953 177.584 -0.118 0.000 1.186 188 A CA 1.940 53.915 52.037 -0.103 0.000 0.620 188 A CB -0.912 18.034 19.000 -0.089 0.000 0.822 188 A HN 0.430 nan 8.150 nan 0.000 0.443 189 A N -0.911 121.821 122.820 -0.147 0.000 1.902 189 A HA -0.222 4.095 4.320 -0.005 0.000 0.217 189 A C 2.216 179.618 177.584 -0.304 0.000 1.181 189 A CA 1.873 53.725 52.037 -0.308 0.000 0.623 189 A CB -0.598 18.084 19.000 -0.530 0.000 0.818 189 A HN 0.684 nan 8.150 nan 0.000 0.443 190 Q N -0.200 119.566 119.800 -0.057 0.000 2.020 190 Q HA -0.219 4.118 4.340 -0.005 0.000 0.202 190 Q C 1.981 178.000 176.000 0.031 0.000 0.982 190 Q CA 1.983 57.869 55.803 0.138 0.000 0.838 190 Q CB -0.142 28.769 28.738 0.289 0.000 0.899 190 Q HN 0.670 nan 8.270 nan 0.000 0.423 191 K N 0.259 120.646 120.400 -0.022 0.000 2.103 191 K HA -0.153 4.164 4.320 -0.005 0.000 0.207 191 K C 1.616 178.192 176.600 -0.040 0.000 1.048 191 K CA 1.489 57.758 56.287 -0.029 0.000 0.930 191 K CB 0.015 32.475 32.500 -0.068 0.000 0.716 191 K HN 0.226 nan 8.250 nan 0.000 0.444 192 D N -0.862 119.494 120.400 -0.074 0.000 2.348 192 D HA -0.015 4.622 4.640 -0.005 0.000 0.216 192 D C 1.042 177.294 176.300 -0.079 0.000 0.970 192 D CA 1.104 55.057 54.000 -0.079 0.000 0.889 192 D CB 0.346 41.083 40.800 -0.105 0.000 0.912 192 D HN 0.437 nan 8.370 nan 0.000 0.524 193 G N 0.681 109.433 108.800 -0.080 0.000 2.157 193 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.239 193 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.239 193 G C 1.186 176.015 174.900 -0.117 0.000 0.982 193 G CA 0.161 45.223 45.100 -0.064 0.000 0.650 193 G HN 0.332 nan 8.290 nan 0.000 0.527 194 R N -0.857 119.499 120.500 -0.240 0.000 2.285 194 R HA 0.097 4.434 4.340 -0.005 0.000 0.213 194 R C 1.425 177.508 176.300 -0.361 0.000 1.068 194 R CA 1.143 57.049 56.100 -0.322 0.000 1.004 194 R CB -0.248 29.808 30.300 -0.407 0.000 0.873 194 R HN 0.455 nan 8.270 nan 0.000 0.467 195 F N 0.370 120.300 119.950 -0.034 0.000 2.727 195 F HA 0.166 4.690 4.527 -0.005 0.000 0.302 195 F C 1.715 177.458 175.800 -0.095 0.000 1.097 195 F CA 0.000 57.969 58.000 -0.052 0.000 1.330 195 F CB 0.083 39.071 39.000 -0.021 0.000 1.084 195 F HN -0.187 nan 8.300 nan 0.000 0.578 196 K N 0.339 120.761 120.400 0.036 0.000 2.026 196 K HA -0.157 4.160 4.320 -0.005 0.000 0.208 196 K C 1.385 177.915 176.600 -0.116 0.000 1.048 196 K CA 1.669 57.947 56.287 -0.016 0.000 0.929 196 K CB -0.257 32.231 32.500 -0.021 0.000 0.713 196 K HN 0.124 nan 8.250 nan 0.000 0.439 197 D N 1.010 121.290 120.400 -0.200 0.000 2.104 197 D HA -0.188 4.449 4.640 -0.005 0.000 0.194 197 D C 1.997 177.816 176.300 -0.802 0.000 0.994 197 D CA 1.490 55.249 54.000 -0.401 0.000 0.830 197 D CB -0.143 40.436 40.800 -0.368 0.000 0.959 197 D HN 0.473 nan 8.370 nan 0.000 0.452 198 E N 0.443 120.127 120.200 -0.860 0.000 2.107 198 E HA -0.089 4.258 4.350 -0.005 0.000 0.191 198 E C 0.834 177.265 176.600 -0.282 0.000 0.982 198 E CA 0.279 56.173 56.400 -0.844 0.000 0.809 198 E CB -0.096 29.431 29.700 -0.288 0.000 0.756 198 E HN 0.219 nan 8.360 nan 0.000 0.459 199 I N 2.625 123.109 120.570 -0.144 0.000 2.471 199 I HA 0.024 4.191 4.170 -0.005 0.000 0.286 199 I C -0.136 175.963 176.117 -0.031 0.000 1.079 199 I CA -0.388 60.888 61.300 -0.040 0.000 1.398 199 I CB 1.535 39.543 38.000 0.013 0.000 1.403 199 I HN -0.003 nan 8.210 nan 0.000 0.530 200 V N 9.323 129.243 119.914 0.010 0.000 2.472 200 V HA 0.503 4.620 4.120 -0.005 0.000 0.290 200 V C -2.229 173.910 176.094 0.074 0.000 1.037 200 V CA -1.975 60.344 62.300 0.031 0.000 0.908 200 V CB 1.769 33.615 31.823 0.038 0.000 0.985 200 V HN 0.523 nan 8.190 nan 0.000 0.454 201 P HA 0.291 nan 4.420 nan 0.000 0.274 201 P C -1.502 175.884 177.300 0.144 0.000 1.231 201 P CA 0.003 63.164 63.100 0.103 0.000 0.790 201 P CB 0.418 32.150 31.700 0.053 0.000 0.951 202 F N 2.465 122.454 119.950 0.064 0.000 2.467 202 F HA 0.503 5.027 4.527 -0.004 0.000 0.336 202 F C -0.560 175.280 175.800 0.067 0.000 1.123 202 F CA -0.942 57.080 58.000 0.036 0.000 0.964 202 F CB 0.820 39.808 39.000 -0.021 0.000 1.136 202 F HN 0.106 nan 8.300 nan 0.000 0.447 203 I N 7.374 127.493 120.570 -0.751 0.000 2.291 203 I HA 0.206 4.373 4.170 -0.005 0.000 0.292 203 I C -0.637 175.191 176.117 -0.483 0.000 1.064 203 I CA -0.829 60.205 61.300 -0.443 0.000 1.269 203 I CB 0.905 38.700 38.000 -0.343 0.000 1.418 203 I HN 0.234 nan 8.210 nan 0.000 0.485 204 V N 7.465 127.374 119.914 -0.007 0.000 2.405 204 V HA 0.103 4.220 4.120 -0.005 0.000 0.264 204 V C 0.606 176.724 176.094 0.042 0.000 1.048 204 V CA -0.648 61.750 62.300 0.164 0.000 0.966 204 V CB 0.163 32.162 31.823 0.293 0.000 1.015 204 V HN 0.542 nan 8.190 nan 0.000 0.477 205 K N 4.064 124.471 120.400 0.012 0.000 2.339 205 K HA 0.478 4.795 4.320 -0.005 0.000 0.286 205 K C 0.368 176.979 176.600 0.018 0.000 1.050 205 K CA 0.127 56.410 56.287 -0.007 0.000 0.956 205 K CB 1.448 33.935 32.500 -0.021 0.000 0.990 205 K HN 0.856 nan 8.250 nan 0.000 0.475 206 G N 2.798 111.604 108.800 0.009 0.000 2.723 206 G HA2 0.191 4.148 3.960 -0.005 0.000 0.295 206 G HA3 0.191 4.148 3.960 -0.005 0.000 0.295 206 G C 0.931 175.834 174.900 0.004 0.000 1.464 206 G CA -0.770 44.338 45.100 0.012 0.000 1.012 206 G HN 0.463 nan 8.290 nan 0.000 0.522 207 R N 2.235 122.738 120.500 0.005 0.000 2.140 207 R HA -0.175 4.162 4.340 -0.005 0.000 0.250 207 R C 0.378 176.678 176.300 0.000 0.000 1.150 207 R CA 1.184 57.285 56.100 0.002 0.000 0.966 207 R CB -0.388 29.914 30.300 0.003 0.000 0.869 207 R HN 0.455 nan 8.270 nan 0.000 0.445 208 K N 1.051 121.451 120.400 0.001 0.000 3.129 208 K HA 0.314 4.631 4.320 -0.005 0.000 0.224 208 K C -0.396 176.203 176.600 -0.000 0.000 1.249 208 K CA 0.374 56.660 56.287 -0.000 0.000 1.177 208 K CB 0.833 33.333 32.500 -0.000 0.000 1.393 208 K HN 0.536 nan 8.250 nan 0.000 0.459 209 G N 1.731 110.530 108.800 -0.001 0.000 3.226 209 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.685 209 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.685 209 G C -1.272 173.627 174.900 -0.001 0.000 1.207 209 G CA -1.152 43.947 45.100 -0.003 0.000 0.877 209 G HN 0.188 nan 8.290 nan 0.000 0.585 210 D N 0.560 120.956 120.400 -0.008 0.000 2.372 210 D HA 0.548 5.186 4.640 -0.005 0.000 0.243 210 D C 0.836 177.134 176.300 -0.002 0.000 1.121 210 D CA 0.454 54.447 54.000 -0.011 0.000 0.898 210 D CB 1.296 42.077 40.800 -0.031 0.000 1.202 210 D HN 0.493 nan 8.370 nan 0.000 0.428 211 I N 1.004 121.581 120.570 0.013 0.000 2.436 211 I HA 0.147 4.314 4.170 -0.005 0.000 0.289 211 I C 0.053 176.195 176.117 0.041 0.000 1.010 211 I CA -0.596 60.720 61.300 0.027 0.000 1.098 211 I CB 2.010 40.035 38.000 0.042 0.000 1.266 211 I HN 0.013 nan 8.210 nan 0.000 0.434 212 T N 5.612 120.185 114.554 0.031 0.000 2.771 212 T HA 0.368 4.716 4.350 -0.005 0.000 0.291 212 T C -0.114 174.636 174.700 0.083 0.000 0.954 212 T CA -0.365 61.762 62.100 0.045 0.000 1.045 212 T CB 1.123 70.001 68.868 0.017 0.000 0.917 212 T HN 0.192 nan 8.240 nan 0.000 0.484 213 V N 4.788 124.800 119.914 0.164 0.000 2.328 213 V HA 0.337 4.455 4.120 -0.005 0.000 0.278 213 V C 0.166 176.358 176.094 0.164 0.000 1.021 213 V CA -0.713 61.683 62.300 0.160 0.000 0.838 213 V CB 1.179 33.148 31.823 0.243 0.000 0.999 213 V HN 1.014 nan 8.190 nan 0.000 0.447 214 D N 2.716 123.170 120.400 0.091 0.000 2.582 214 D HA 0.401 5.038 4.640 -0.005 0.000 0.246 214 D C 0.068 176.404 176.300 0.060 0.000 1.334 214 D CA 0.062 54.112 54.000 0.084 0.000 0.805 214 D CB 0.944 41.783 40.800 0.064 0.000 1.087 214 D HN 0.532 nan 8.370 nan 0.000 0.499 215 A N 0.135 122.977 122.820 0.038 0.000 2.371 215 A HA 0.490 4.808 4.320 -0.005 0.000 0.311 215 A C -0.804 176.772 177.584 -0.014 0.000 1.068 215 A CA -0.792 51.261 52.037 0.028 0.000 0.744 215 A CB 1.142 20.162 19.000 0.034 0.000 1.239 215 A HN 0.001 nan 8.150 nan 0.000 0.435 216 D N 2.349 122.730 120.400 -0.032 0.000 2.349 216 D HA 0.056 4.693 4.640 -0.005 0.000 0.266 216 D C 1.083 177.370 176.300 -0.023 0.000 1.293 216 D CA 0.479 54.437 54.000 -0.070 0.000 0.926 216 D CB 0.840 41.531 40.800 -0.181 0.000 1.090 216 D HN 0.778 nan 8.370 nan 0.000 0.502 217 E N 1.712 121.891 120.200 -0.035 0.000 2.478 217 E HA -0.167 4.180 4.350 -0.005 0.000 0.194 217 E C 1.153 177.778 176.600 0.041 0.000 1.045 217 E CA 0.104 56.485 56.400 -0.032 0.000 0.868 217 E CB -0.053 29.596 29.700 -0.086 0.000 0.885 217 E HN 0.426 nan 8.360 nan 0.000 0.505 218 Y N 1.777 122.036 120.300 -0.068 0.000 2.475 218 Y HA 0.220 4.767 4.550 -0.004 0.000 0.289 218 Y C 0.550 176.444 175.900 -0.010 0.000 1.121 218 Y CA -0.536 57.541 58.100 -0.039 0.000 1.257 218 Y CB 0.239 38.677 38.460 -0.037 0.000 1.026 218 Y HN -0.095 nan 8.280 nan 0.000 0.555 219 I N 2.888 123.453 120.570 -0.008 0.000 2.662 219 I HA -0.063 4.104 4.170 -0.005 0.000 0.285 219 I C 0.400 176.528 176.117 0.018 0.000 1.161 219 I CA 0.539 61.833 61.300 -0.009 0.000 1.415 219 I CB 0.237 38.306 38.000 0.114 0.000 1.385 219 I HN -0.035 nan 8.210 nan 0.000 0.552 220 R N 5.341 125.815 120.500 -0.044 0.000 2.267 220 R HA 0.210 4.547 4.340 -0.005 0.000 0.319 220 R C -0.715 175.687 176.300 0.170 0.000 1.067 220 R CA -0.709 55.394 56.100 0.005 0.000 0.936 220 R CB 0.415 30.671 30.300 -0.073 0.000 1.006 220 R HN 0.440 nan 8.270 nan 0.000 0.452 221 H N 0.853 119.894 119.070 -0.049 0.000 2.723 221 H HA 0.194 4.747 4.556 -0.005 0.000 0.294 221 H C 1.116 176.427 175.328 -0.030 0.000 1.079 221 H CA 0.021 56.050 56.048 -0.031 0.000 1.411 221 H CB 1.287 31.036 29.762 -0.021 0.000 1.439 221 H HN 0.950 nan 8.280 nan 0.000 0.474 222 G N 2.299 111.126 108.800 0.045 0.000 2.204 222 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.244 222 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.244 222 G C 0.403 175.307 174.900 0.007 0.000 1.062 222 G CA -0.160 44.950 45.100 0.017 0.000 0.798 222 G HN 0.903 nan 8.290 nan 0.000 0.496 223 A N 0.333 123.151 122.820 -0.003 0.000 2.511 223 A HA 0.659 4.976 4.320 -0.005 0.000 0.242 223 A C 1.025 178.603 177.584 -0.010 0.000 1.069 223 A CA 1.359 53.390 52.037 -0.011 0.000 0.763 223 A CB 0.244 19.231 19.000 -0.023 0.000 1.001 223 A HN 2.006 nan 8.150 nan 0.000 0.498 224 T N 0.614 115.165 114.554 -0.005 0.000 2.912 224 T HA 0.447 4.794 4.350 -0.005 0.000 0.288 224 T C 0.776 175.477 174.700 0.002 0.000 1.030 224 T CA -0.643 61.456 62.100 -0.002 0.000 1.020 224 T CB 1.081 69.948 68.868 -0.000 0.000 1.056 224 T HN 0.562 nan 8.240 nan 0.000 0.480 225 L N 1.306 122.532 121.223 0.005 0.000 2.083 225 L HA 0.062 4.399 4.340 -0.005 0.000 0.209 225 L C 1.850 178.727 176.870 0.012 0.000 1.083 225 L CA 1.913 56.760 54.840 0.011 0.000 0.752 225 L CB -1.121 40.945 42.059 0.013 0.000 0.899 225 L HN 0.767 nan 8.230 nan 0.000 0.433 226 D N -0.726 119.679 120.400 0.009 0.000 2.104 226 D HA -0.184 4.453 4.640 -0.005 0.000 0.194 226 D C 2.394 178.698 176.300 0.008 0.000 0.994 226 D CA 1.766 55.771 54.000 0.008 0.000 0.830 226 D CB -0.238 40.566 40.800 0.006 0.000 0.959 226 D HN 0.560 nan 8.370 nan 0.000 0.452 227 S N -0.047 115.657 115.700 0.006 0.000 2.387 227 S HA -0.159 4.308 4.470 -0.005 0.000 0.226 227 S C 2.015 176.621 174.600 0.009 0.000 1.026 227 S CA 0.987 59.191 58.200 0.005 0.000 0.972 227 S CB -0.309 62.892 63.200 0.002 0.000 0.814 227 S HN 0.119 nan 8.310 nan 0.000 0.477 228 M N 2.825 122.433 119.600 0.012 0.000 2.117 228 M HA 0.133 4.610 4.480 -0.005 0.000 0.262 228 M C 2.161 178.476 176.300 0.024 0.000 1.065 228 M CA 1.748 57.060 55.300 0.021 0.000 1.114 228 M CB -0.888 31.729 32.600 0.027 0.000 1.361 228 M HN 0.407 nan 8.290 nan 0.000 0.408 229 A N -0.745 122.088 122.820 0.022 0.000 2.121 229 A HA -0.117 4.200 4.320 -0.005 0.000 0.218 229 A C 2.041 179.635 177.584 0.016 0.000 1.154 229 A CA 1.473 53.523 52.037 0.022 0.000 0.679 229 A CB -0.628 18.383 19.000 0.020 0.000 0.795 229 A HN 0.616 nan 8.150 nan 0.000 0.458 230 K N -0.627 119.780 120.400 0.013 0.000 2.379 230 K HA 0.262 4.579 4.320 -0.005 0.000 0.194 230 K C -0.091 176.513 176.600 0.006 0.000 1.031 230 K CA -0.224 56.068 56.287 0.008 0.000 1.037 230 K CB -0.025 32.478 32.500 0.006 0.000 0.824 230 K HN 0.419 nan 8.250 nan 0.000 0.516 231 L N 1.761 122.990 121.223 0.009 0.000 2.483 231 L HA 0.068 4.406 4.340 -0.005 0.000 0.275 231 L C 0.451 177.321 176.870 0.001 0.000 1.220 231 L CA -0.032 54.811 54.840 0.005 0.000 0.833 231 L CB 0.260 42.325 42.059 0.011 0.000 1.102 231 L HN 0.039 nan 8.230 nan 0.000 0.490 232 R N 2.147 122.640 120.500 -0.012 0.000 2.404 232 R HA 0.319 4.656 4.340 -0.005 0.000 0.291 232 R C -2.251 174.031 176.300 -0.030 0.000 1.025 232 R CA -1.719 54.370 56.100 -0.019 0.000 0.991 232 R CB 0.657 30.941 30.300 -0.027 0.000 1.053 232 R HN 0.334 nan 8.270 nan 0.000 0.479 233 P HA -0.078 nan 4.420 nan 0.000 0.264 233 P C -0.489 176.754 177.300 -0.095 0.000 1.183 233 P CA 0.425 63.511 63.100 -0.023 0.000 0.763 233 P CB 0.837 32.535 31.700 -0.003 0.000 0.807 234 A N 1.629 124.338 122.820 -0.185 0.000 2.169 234 A HA 0.176 4.493 4.320 -0.005 0.000 0.210 234 A C 0.921 178.073 177.584 -0.720 0.000 1.168 234 A CA 0.670 52.406 52.037 -0.503 0.000 0.813 234 A CB -0.540 18.018 19.000 -0.737 0.000 0.861 234 A HN 0.503 nan 8.150 nan 0.000 0.481 235 F N -1.051 118.847 119.950 -0.086 0.000 2.819 235 F HA 0.290 4.814 4.527 -0.004 0.000 0.325 235 F C 0.006 175.757 175.800 -0.082 0.000 1.041 235 F CA -0.412 57.525 58.000 -0.106 0.000 1.184 235 F CB 0.904 39.807 39.000 -0.162 0.000 1.019 235 F HN 0.094 nan 8.300 nan 0.000 0.590 236 D N -0.051 120.400 120.400 0.086 0.000 2.736 236 D HA 0.214 4.851 4.640 -0.005 0.000 0.243 236 D C 0.598 176.903 176.300 0.010 0.000 1.304 236 D CA -0.234 53.785 54.000 0.032 0.000 0.934 236 D CB 1.691 42.495 40.800 0.007 0.000 1.382 236 D HN -0.301 nan 8.370 nan 0.000 0.571 237 K N 1.545 121.947 120.400 0.002 0.000 2.286 237 K HA -0.145 4.173 4.320 -0.005 0.000 0.203 237 K C 1.064 177.663 176.600 -0.002 0.000 1.045 237 K CA 1.278 57.563 56.287 -0.004 0.000 0.935 237 K CB 0.034 32.533 32.500 -0.002 0.000 0.737 237 K HN 0.677 nan 8.250 nan 0.000 0.460 238 E N -1.365 118.835 120.200 -0.000 0.000 2.585 238 E HA 0.227 4.574 4.350 -0.005 0.000 0.206 238 E C 0.579 177.178 176.600 -0.002 0.000 1.007 238 E CA -0.391 56.009 56.400 -0.001 0.000 1.028 238 E CB 0.391 30.090 29.700 -0.002 0.000 1.087 238 E HN 0.093 nan 8.360 nan 0.000 0.455 239 G N 0.023 108.824 108.800 0.002 0.000 2.583 239 G HA2 0.223 4.180 3.960 -0.005 0.000 0.280 239 G HA3 0.223 4.180 3.960 -0.005 0.000 0.280 239 G C 0.278 175.185 174.900 0.012 0.000 1.376 239 G CA 0.210 45.312 45.100 0.003 0.000 1.043 239 G HN 0.099 nan 8.290 nan 0.000 0.538 240 T N -1.913 112.651 114.554 0.017 0.000 2.969 240 T HA 0.180 4.527 4.350 -0.005 0.000 0.258 240 T C 0.419 175.150 174.700 0.052 0.000 0.962 240 T CA 0.005 62.122 62.100 0.028 0.000 0.903 240 T CB 0.058 68.938 68.868 0.019 0.000 1.177 240 T HN 0.205 nan 8.240 nan 0.000 0.511 241 V N 4.028 123.983 119.914 0.068 0.000 2.508 241 V HA 0.517 4.634 4.120 -0.005 0.000 0.281 241 V C 0.772 176.970 176.094 0.174 0.000 1.041 241 V CA 0.029 62.413 62.300 0.140 0.000 1.016 241 V CB 0.656 32.553 31.823 0.124 0.000 0.984 241 V HN 0.677 nan 8.190 nan 0.000 0.478 242 T N 1.601 116.256 114.554 0.169 0.000 2.864 242 T HA 0.673 5.020 4.350 -0.005 0.000 0.289 242 T C 1.048 175.821 174.700 0.121 0.000 1.082 242 T CA -0.081 62.074 62.100 0.092 0.000 1.009 242 T CB 1.953 70.855 68.868 0.056 0.000 1.234 242 T HN 0.643 nan 8.240 nan 0.000 0.526 243 A N 0.345 123.189 122.820 0.041 0.000 2.032 243 A HA 0.153 4.470 4.320 -0.005 0.000 0.221 243 A C 2.253 179.894 177.584 0.095 0.000 1.165 243 A CA 2.158 54.232 52.037 0.061 0.000 0.645 243 A CB -1.599 17.412 19.000 0.019 0.000 0.807 243 A HN 1.176 nan 8.150 nan 0.000 0.453 244 G N 0.480 109.327 108.800 0.078 0.000 2.408 244 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.215 244 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.215 244 G C 1.040 176.001 174.900 0.102 0.000 1.156 244 G CA 1.044 46.185 45.100 0.070 0.000 0.793 244 G HN 0.776 nan 8.290 nan 0.000 0.535 245 N N 0.098 118.883 118.700 0.141 0.000 2.214 245 N HA 0.469 5.206 4.740 -0.005 0.000 0.214 245 N C 0.291 175.937 175.510 0.228 0.000 1.132 245 N CA 0.194 53.350 53.050 0.177 0.000 0.856 245 N CB 0.467 39.054 38.487 0.167 0.000 1.020 245 N HN 0.294 nan 8.380 nan 0.000 0.509 246 A N 0.150 123.111 122.820 0.236 0.000 2.311 246 A HA 0.717 5.034 4.320 -0.005 0.000 0.334 246 A C 0.436 178.041 177.584 0.036 0.000 1.139 246 A CA -0.515 51.650 52.037 0.213 0.000 0.830 246 A CB 0.676 19.947 19.000 0.453 0.000 1.234 246 A HN 0.381 nan 8.150 nan 0.000 0.483 247 S N 0.296 115.876 115.700 -0.199 0.000 2.617 247 S HA 0.580 5.047 4.470 -0.005 0.000 0.259 247 S C 0.588 175.170 174.600 -0.030 0.000 1.301 247 S CA 0.027 58.173 58.200 -0.090 0.000 0.984 247 S CB 0.622 63.706 63.200 -0.194 0.000 0.954 247 S HN 1.495 nan 8.310 nan 0.000 0.572 248 G N -0.761 108.020 108.800 -0.031 0.000 2.601 248 G HA2 0.602 4.559 3.960 -0.005 0.000 0.317 248 G HA3 0.602 4.559 3.960 -0.005 0.000 0.317 248 G C -0.946 173.787 174.900 -0.279 0.000 1.246 248 G CA -1.330 43.671 45.100 -0.164 0.000 1.012 248 G HN 0.741 nan 8.290 nan 0.000 0.494 249 L N 0.579 121.595 121.223 -0.344 0.000 2.289 249 L HA 0.481 4.818 4.340 -0.005 0.000 0.285 249 L C -0.266 176.445 176.870 -0.265 0.000 1.049 249 L CA -0.550 54.062 54.840 -0.379 0.000 0.804 249 L CB 1.241 42.821 42.059 -0.798 0.000 1.195 249 L HN 0.516 nan 8.230 nan 0.000 0.428 250 N N 0.827 119.441 118.700 -0.144 0.000 2.825 250 N HA 0.476 5.214 4.740 -0.005 0.000 0.253 250 N C -1.922 173.593 175.510 0.008 0.000 1.426 250 N CA -0.900 52.095 53.050 -0.091 0.000 0.851 250 N CB 1.845 40.207 38.487 -0.208 0.000 1.470 250 N HN 0.419 nan 8.380 nan 0.000 0.517 251 D N -0.416 120.011 120.400 0.045 0.000 2.498 251 D HA 0.750 5.387 4.640 -0.005 0.000 0.247 251 D C -0.251 176.113 176.300 0.106 0.000 1.070 251 D CA -0.242 53.813 54.000 0.092 0.000 0.842 251 D CB 1.902 42.818 40.800 0.195 0.000 1.361 251 D HN 0.656 nan 8.370 nan 0.000 0.484 252 G N -0.609 108.192 108.800 0.002 0.000 2.349 252 G HA2 0.664 4.621 3.960 -0.005 0.000 0.294 252 G HA3 0.664 4.621 3.960 -0.005 0.000 0.294 252 G C -1.929 172.906 174.900 -0.109 0.000 1.380 252 G CA -0.214 44.861 45.100 -0.042 0.000 0.811 252 G HN 0.622 nan 8.290 nan 0.000 0.519 253 A N -1.416 121.334 122.820 -0.117 0.000 2.594 253 A HA 1.144 5.461 4.320 -0.005 0.000 0.291 253 A C -0.419 177.131 177.584 -0.056 0.000 1.105 253 A CA 0.198 52.177 52.037 -0.097 0.000 0.694 253 A CB 1.531 20.452 19.000 -0.132 0.000 1.291 253 A HN 2.630 nan 8.150 nan 0.000 0.410 254 A N -0.659 122.137 122.820 -0.041 0.000 2.594 254 A HA 1.006 5.323 4.320 -0.005 0.000 0.296 254 A C -0.557 177.019 177.584 -0.014 0.000 1.061 254 A CA 0.195 52.225 52.037 -0.011 0.000 0.689 254 A CB 0.886 19.888 19.000 0.003 0.000 1.280 254 A HN 2.727 nan 8.150 nan 0.000 0.406 255 A N -0.168 122.656 122.820 0.007 0.000 2.581 255 A HA 1.055 5.372 4.320 -0.005 0.000 0.290 255 A C -0.632 176.958 177.584 0.011 0.000 1.119 255 A CA -0.041 51.991 52.037 -0.008 0.000 0.670 255 A CB 0.835 19.821 19.000 -0.024 0.000 1.280 255 A HN 2.668 nan 8.150 nan 0.000 0.425 256 A N -0.196 122.617 122.820 -0.012 0.000 2.449 256 A HA 0.721 5.038 4.320 -0.005 0.000 0.302 256 A C -1.259 176.314 177.584 -0.019 0.000 1.048 256 A CA -0.377 51.654 52.037 -0.009 0.000 0.708 256 A CB 1.213 20.198 19.000 -0.025 0.000 1.274 256 A HN 1.707 nan 8.150 nan 0.000 0.410 257 L N 2.754 123.972 121.223 -0.009 0.000 2.275 257 L HA 0.675 5.012 4.340 -0.005 0.000 0.288 257 L C -1.181 175.679 176.870 -0.017 0.000 1.046 257 L CA -0.431 54.402 54.840 -0.011 0.000 0.805 257 L CB 0.610 42.670 42.059 0.001 0.000 1.193 257 L HN 0.658 nan 8.230 nan 0.000 0.426 258 L N 6.645 127.855 121.223 -0.021 0.000 2.342 258 L HA 0.722 5.059 4.340 -0.005 0.000 0.271 258 L C -0.165 176.698 176.870 -0.011 0.000 1.008 258 L CA -0.635 54.193 54.840 -0.020 0.000 0.818 258 L CB 1.821 43.861 42.059 -0.031 0.000 1.296 258 L HN 0.769 nan 8.230 nan 0.000 0.427 259 M N 0.180 119.776 119.600 -0.007 0.000 2.949 259 M HA 0.446 4.923 4.480 -0.005 0.000 0.270 259 M C -0.733 175.568 176.300 0.002 0.000 1.221 259 M CA -0.769 54.531 55.300 -0.001 0.000 0.818 259 M CB 2.033 34.634 32.600 0.001 0.000 1.635 259 M HN 0.469 nan 8.290 nan 0.000 0.492 260 S N -0.253 115.450 115.700 0.005 0.000 2.579 260 S HA 0.116 4.583 4.470 -0.005 0.000 0.275 260 S C 0.674 175.279 174.600 0.008 0.000 1.345 260 S CA 0.504 58.709 58.200 0.008 0.000 1.031 260 S CB 1.168 64.374 63.200 0.010 0.000 0.892 260 S HN 0.964 nan 8.310 nan 0.000 0.529 261 E N 1.860 122.066 120.200 0.011 0.000 2.110 261 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 261 E C 2.079 178.686 176.600 0.011 0.000 0.988 261 E CA 1.236 57.643 56.400 0.011 0.000 0.804 261 E CB -0.562 29.148 29.700 0.015 0.000 0.745 261 E HN 0.868 nan 8.360 nan 0.000 0.458 262 A N 0.889 123.716 122.820 0.011 0.000 1.898 262 A HA -0.218 4.099 4.320 -0.005 0.000 0.216 262 A C 2.014 179.603 177.584 0.009 0.000 1.181 262 A CA 1.663 53.706 52.037 0.010 0.000 0.620 262 A CB -0.534 18.473 19.000 0.011 0.000 0.819 262 A HN 0.391 nan 8.150 nan 0.000 0.442 263 E N 0.131 120.336 120.200 0.009 0.000 2.077 263 E HA -0.091 4.256 4.350 -0.005 0.000 0.193 263 E C 2.032 178.636 176.600 0.007 0.000 0.989 263 E CA 1.437 57.842 56.400 0.008 0.000 0.800 263 E CB -0.358 29.346 29.700 0.007 0.000 0.746 263 E HN 0.486 nan 8.360 nan 0.000 0.452 264 A N 0.196 123.020 122.820 0.006 0.000 1.908 264 A HA -0.222 4.096 4.320 -0.005 0.000 0.218 264 A C 2.408 179.996 177.584 0.007 0.000 1.181 264 A CA 1.980 54.020 52.037 0.006 0.000 0.627 264 A CB -1.081 17.922 19.000 0.004 0.000 0.818 264 A HN 0.353 nan 8.150 nan 0.000 0.445 265 S N -0.647 115.057 115.700 0.007 0.000 2.356 265 S HA -0.194 4.273 4.470 -0.005 0.000 0.223 265 S C 2.187 176.792 174.600 0.008 0.000 1.032 265 S CA 1.450 59.655 58.200 0.008 0.000 1.005 265 S CB -0.356 62.849 63.200 0.009 0.000 0.867 265 S HN 0.626 nan 8.310 nan 0.000 0.449 266 R N 0.408 120.912 120.500 0.008 0.000 2.105 266 R HA -0.019 4.319 4.340 -0.005 0.000 0.239 266 R C 2.464 178.768 176.300 0.007 0.000 1.135 266 R CA 1.588 57.692 56.100 0.007 0.000 0.967 266 R CB -0.297 30.007 30.300 0.007 0.000 0.861 266 R HN 0.431 nan 8.270 nan 0.000 0.442 267 R N -0.477 120.027 120.500 0.007 0.000 2.276 267 R HA 0.056 4.393 4.340 -0.005 0.000 0.203 267 R C 1.112 177.417 176.300 0.008 0.000 1.017 267 R CA 0.596 56.701 56.100 0.008 0.000 1.010 267 R CB 0.248 30.552 30.300 0.008 0.000 0.900 267 R HN 0.412 nan 8.270 nan 0.000 0.469 268 G N 1.596 110.400 108.800 0.008 0.000 2.147 268 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.244 268 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.244 268 G C 0.125 175.030 174.900 0.008 0.000 1.005 268 G CA -0.156 44.949 45.100 0.008 0.000 0.713 268 G HN 0.237 nan 8.290 nan 0.000 0.515 269 I N 0.295 120.869 120.570 0.008 0.000 2.474 269 I HA 0.275 4.442 4.170 -0.005 0.000 0.287 269 I C 0.721 176.841 176.117 0.005 0.000 1.048 269 I CA -0.491 60.814 61.300 0.008 0.000 1.383 269 I CB 1.356 39.360 38.000 0.007 0.000 1.412 269 I HN 0.093 nan 8.210 nan 0.000 0.531 270 Q N 9.047 128.850 119.800 0.005 0.000 2.406 270 Q HA 0.372 4.709 4.340 -0.005 0.000 0.242 270 Q C -2.478 173.517 176.000 -0.009 0.000 1.036 270 Q CA -1.972 53.832 55.803 0.001 0.000 0.904 270 Q CB 0.683 29.423 28.738 0.004 0.000 1.244 270 Q HN 0.224 nan 8.270 nan 0.000 0.478 271 P HA 0.069 nan 4.420 nan 0.000 0.274 271 P C 0.172 177.443 177.300 -0.048 0.000 1.231 271 P CA -0.162 62.922 63.100 -0.026 0.000 0.790 271 P CB 0.814 32.504 31.700 -0.016 0.000 0.951 272 L N 0.107 121.279 121.223 -0.085 0.000 2.291 272 L HA 0.184 4.521 4.340 -0.005 0.000 0.214 272 L C 1.238 178.055 176.870 -0.090 0.000 1.120 272 L CA 1.092 55.849 54.840 -0.138 0.000 0.799 272 L CB -0.584 41.324 42.059 -0.252 0.000 0.925 272 L HN 0.619 nan 8.230 nan 0.000 0.446 273 G N -0.745 108.025 108.800 -0.050 0.000 2.338 273 G HA2 0.281 4.238 3.960 -0.005 0.000 0.295 273 G HA3 0.281 4.238 3.960 -0.005 0.000 0.295 273 G C -1.821 173.083 174.900 0.007 0.000 1.461 273 G CA -0.847 44.245 45.100 -0.012 0.000 0.817 273 G HN -0.097 nan 8.290 nan 0.000 0.556 274 R N 0.275 120.796 120.500 0.035 0.000 2.346 274 R HA 0.614 4.951 4.340 -0.005 0.000 0.311 274 R C -0.267 176.060 176.300 0.046 0.000 0.983 274 R CA -0.840 55.283 56.100 0.039 0.000 0.880 274 R CB 0.855 31.186 30.300 0.053 0.000 1.100 274 R HN 0.408 nan 8.270 nan 0.000 0.453 275 I N 6.451 127.039 120.570 0.030 0.000 2.406 275 I HA -0.028 4.139 4.170 -0.005 0.000 0.293 275 I C 1.550 177.678 176.117 0.019 0.000 1.101 275 I CA -0.170 61.147 61.300 0.029 0.000 1.334 275 I CB 1.385 39.399 38.000 0.022 0.000 1.421 275 I HN 0.622 nan 8.210 nan 0.000 0.513 276 V N 3.182 123.083 119.914 -0.022 0.000 2.878 276 V HA 0.149 4.266 4.120 -0.005 0.000 0.250 276 V C 0.733 176.747 176.094 -0.132 0.000 1.075 276 V CA 1.225 63.465 62.300 -0.100 0.000 1.096 276 V CB 0.045 31.731 31.823 -0.228 0.000 0.724 276 V HN 0.784 nan 8.190 nan 0.000 0.467 277 S N -0.935 114.707 115.700 -0.096 0.000 2.627 277 S HA 0.604 5.071 4.470 -0.005 0.000 0.268 277 S C -1.415 173.254 174.600 0.116 0.000 1.130 277 S CA -0.275 57.899 58.200 -0.042 0.000 0.819 277 S CB 1.265 64.337 63.200 -0.213 0.000 1.100 277 S HN 1.432 nan 8.310 nan 0.000 0.465 278 W N 0.312 121.566 121.300 -0.076 0.000 3.025 278 W HA 0.853 5.508 4.660 -0.009 0.000 0.343 278 W C -1.676 174.827 176.519 -0.027 0.000 1.246 278 W CA -0.831 56.490 57.345 -0.040 0.000 1.178 278 W CB 0.938 30.385 29.460 -0.021 0.000 1.463 278 W HN 1.566 nan 8.180 nan 0.000 0.578 279 A N 1.055 123.728 122.820 -0.245 0.000 2.605 279 A HA 0.662 4.979 4.320 -0.005 0.000 0.294 279 A C -1.652 175.856 177.584 -0.127 0.000 1.062 279 A CA -0.397 51.299 52.037 -0.568 0.000 0.682 279 A CB 1.603 20.398 19.000 -0.342 0.000 1.278 279 A HN 0.797 nan 8.150 nan 0.000 0.410 280 T N 0.251 114.706 114.554 -0.165 0.000 2.912 280 T HA 0.681 5.028 4.350 -0.005 0.000 0.299 280 T C -1.545 173.154 174.700 -0.002 0.000 1.052 280 T CA -0.266 61.875 62.100 0.068 0.000 0.996 280 T CB 1.161 70.189 68.868 0.267 0.000 1.070 280 T HN 1.314 nan 8.240 nan 0.000 0.465 281 V N 2.589 122.518 119.914 0.025 0.000 3.087 281 V HA 0.819 4.937 4.120 -0.005 0.000 0.306 281 V C 0.619 176.731 176.094 0.030 0.000 1.187 281 V CA -0.874 61.431 62.300 0.009 0.000 0.999 281 V CB 2.278 34.096 31.823 -0.008 0.000 1.049 281 V HN 1.077 nan 8.190 nan 0.000 0.431 282 G N 0.868 109.681 108.800 0.023 0.000 2.437 282 G HA2 0.760 4.717 3.960 -0.005 0.000 0.319 282 G HA3 0.760 4.717 3.960 -0.005 0.000 0.319 282 G C -0.572 174.342 174.900 0.024 0.000 1.158 282 G CA -0.153 44.964 45.100 0.029 0.000 0.899 282 G HN 1.196 nan 8.290 nan 0.000 0.502 283 V N -1.769 118.164 119.914 0.033 0.000 3.105 283 V HA 0.608 4.726 4.120 -0.005 0.000 0.311 283 V C -0.492 175.624 176.094 0.036 0.000 1.287 283 V CA -1.266 61.054 62.300 0.034 0.000 1.066 283 V CB 1.693 33.543 31.823 0.045 0.000 1.105 283 V HN 0.591 nan 8.190 nan 0.000 0.462 284 D N 1.078 121.502 120.400 0.041 0.000 2.425 284 D HA 0.259 4.896 4.640 -0.005 0.000 0.247 284 D C -1.756 174.594 176.300 0.084 0.000 1.147 284 D CA -1.204 52.827 54.000 0.051 0.000 0.879 284 D CB 2.010 42.838 40.800 0.046 0.000 1.179 284 D HN 0.353 nan 8.370 nan 0.000 0.456 285 P HA -0.148 nan 4.420 nan 0.000 0.216 285 P C 0.979 178.388 177.300 0.182 0.000 1.150 285 P CA 1.457 64.684 63.100 0.212 0.000 0.843 285 P CB 0.222 32.146 31.700 0.372 0.000 0.787 286 K N -0.482 119.977 120.400 0.099 0.000 2.281 286 K HA -0.062 4.255 4.320 -0.005 0.000 0.203 286 K C 0.912 177.518 176.600 0.011 0.000 1.046 286 K CA 1.388 57.669 56.287 -0.011 0.000 0.938 286 K CB -0.350 32.045 32.500 -0.176 0.000 0.737 286 K HN 0.195 nan 8.250 nan 0.000 0.458 287 V N -1.217 118.718 119.914 0.035 0.000 2.711 287 V HA 0.138 4.255 4.120 -0.005 0.000 0.335 287 V C 0.898 177.017 176.094 0.043 0.000 1.235 287 V CA -0.610 61.708 62.300 0.030 0.000 1.250 287 V CB 0.156 32.012 31.823 0.054 0.000 1.469 287 V HN 0.108 nan 8.190 nan 0.000 0.646 288 M N 0.848 120.483 119.600 0.059 0.000 2.202 288 M HA 0.166 4.643 4.480 -0.005 0.000 0.262 288 M C 1.802 178.136 176.300 0.056 0.000 1.063 288 M CA 2.613 57.957 55.300 0.072 0.000 1.097 288 M CB -1.445 31.215 32.600 0.100 0.000 1.382 288 M HN 0.328 nan 8.290 nan 0.000 0.413 289 G N -0.062 108.762 108.800 0.039 0.000 2.527 289 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.219 289 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.219 289 G C 1.522 176.410 174.900 -0.019 0.000 1.117 289 G CA 1.276 46.392 45.100 0.027 0.000 0.759 289 G HN 0.736 nan 8.290 nan 0.000 0.556 290 T N -2.443 112.101 114.554 -0.016 0.000 3.100 290 T HA 0.215 4.562 4.350 -0.005 0.000 0.253 290 T C 2.341 177.043 174.700 0.004 0.000 1.118 290 T CA 0.991 63.073 62.100 -0.031 0.000 1.058 290 T CB 0.189 69.072 68.868 0.025 0.000 0.953 290 T HN 0.150 nan 8.240 nan 0.000 0.515 291 G N 2.789 111.606 108.800 0.028 0.000 2.503 291 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.221 291 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.221 291 G C -0.604 174.320 174.900 0.040 0.000 1.131 291 G CA 0.654 45.778 45.100 0.040 0.000 0.756 291 G HN 0.470 nan 8.290 nan 0.000 0.572 292 P HA -0.008 nan 4.420 nan 0.000 0.222 292 P C 1.773 179.093 177.300 0.034 0.000 1.147 292 P CA 0.493 63.634 63.100 0.068 0.000 0.790 292 P CB 0.016 31.776 31.700 0.100 0.000 0.780 293 I N 0.901 121.464 120.570 -0.012 0.000 2.090 293 I HA -0.140 4.027 4.170 -0.005 0.000 0.236 293 I C -0.355 175.745 176.117 -0.029 0.000 1.064 293 I CA 1.925 63.195 61.300 -0.051 0.000 1.324 293 I CB -1.910 36.063 38.000 -0.045 0.000 1.044 293 I HN 0.041 nan 8.210 nan 0.000 0.399 294 P HA -0.122 nan 4.420 nan 0.000 0.219 294 P C 1.348 178.644 177.300 -0.007 0.000 1.150 294 P CA 1.852 64.947 63.100 -0.007 0.000 0.814 294 P CB -0.008 31.692 31.700 0.001 0.000 0.787 295 A N 0.305 123.133 122.820 0.012 0.000 1.877 295 A HA -0.127 4.190 4.320 -0.005 0.000 0.216 295 A C 2.517 180.119 177.584 0.031 0.000 1.186 295 A CA 2.131 54.180 52.037 0.020 0.000 0.620 295 A CB -1.509 17.525 19.000 0.057 0.000 0.822 295 A HN 0.167 nan 8.150 nan 0.000 0.443 296 S N -0.683 115.053 115.700 0.061 0.000 2.368 296 S HA -0.111 4.356 4.470 -0.005 0.000 0.224 296 S C 2.089 176.725 174.600 0.061 0.000 1.029 296 S CA 1.204 59.468 58.200 0.108 0.000 0.988 296 S CB -0.283 63.022 63.200 0.176 0.000 0.838 296 S HN 0.576 nan 8.310 nan 0.000 0.462 297 R N 1.086 121.592 120.500 0.009 0.000 2.081 297 R HA -0.068 4.269 4.340 -0.005 0.000 0.235 297 R C 2.370 178.662 176.300 -0.014 0.000 1.131 297 R CA 1.340 57.438 56.100 -0.004 0.000 0.960 297 R CB -0.251 30.034 30.300 -0.024 0.000 0.856 297 R HN 0.100 nan 8.270 nan 0.000 0.436 298 K N 1.053 121.431 120.400 -0.036 0.000 2.057 298 K HA -0.083 4.234 4.320 -0.005 0.000 0.207 298 K C 1.818 178.357 176.600 -0.102 0.000 1.049 298 K CA 1.823 58.065 56.287 -0.075 0.000 0.931 298 K CB -0.463 31.976 32.500 -0.102 0.000 0.714 298 K HN 0.162 nan 8.250 nan 0.000 0.440 299 A N 0.570 123.340 122.820 -0.083 0.000 1.902 299 A HA -0.094 4.223 4.320 -0.005 0.000 0.217 299 A C 2.306 179.822 177.584 -0.114 0.000 1.181 299 A CA 1.591 53.566 52.037 -0.104 0.000 0.623 299 A CB -0.668 18.317 19.000 -0.026 0.000 0.818 299 A HN 0.320 nan 8.150 nan 0.000 0.443 300 L N -0.708 120.499 121.223 -0.026 0.000 2.046 300 L HA -0.217 4.120 4.340 -0.005 0.000 0.208 300 L C 2.707 179.562 176.870 -0.025 0.000 1.077 300 L CA 1.874 56.727 54.840 0.021 0.000 0.747 300 L CB -0.490 41.653 42.059 0.140 0.000 0.896 300 L HN 0.680 nan 8.230 nan 0.000 0.432 301 E N 0.597 120.778 120.200 -0.031 0.000 2.058 301 E HA -0.260 4.088 4.350 -0.005 0.000 0.194 301 E C 2.308 178.859 176.600 -0.082 0.000 0.997 301 E CA 1.251 57.629 56.400 -0.037 0.000 0.801 301 E CB 0.011 29.687 29.700 -0.040 0.000 0.746 301 E HN 0.374 nan 8.360 nan 0.000 0.450 302 R N -0.015 120.407 120.500 -0.129 0.000 2.096 302 R HA -0.086 4.251 4.340 -0.005 0.000 0.235 302 R C 2.362 178.537 176.300 -0.208 0.000 1.127 302 R CA 1.154 57.157 56.100 -0.161 0.000 0.968 302 R CB -0.276 29.904 30.300 -0.199 0.000 0.861 302 R HN 0.224 nan 8.270 nan 0.000 0.440 303 A N 0.117 122.739 122.820 -0.330 0.000 2.119 303 A HA 0.130 4.447 4.320 -0.005 0.000 0.216 303 A C 1.507 178.862 177.584 -0.382 0.000 1.152 303 A CA 0.901 52.579 52.037 -0.598 0.000 0.708 303 A CB -0.229 17.975 19.000 -1.327 0.000 0.805 303 A HN 0.458 nan 8.150 nan 0.000 0.460 304 G N -2.709 106.014 108.800 -0.129 0.000 2.176 304 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.252 304 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.252 304 G C -0.334 174.739 174.900 0.289 0.000 1.024 304 G CA 0.323 45.461 45.100 0.064 0.000 0.755 304 G HN 0.372 nan 8.290 nan 0.000 0.507 305 W N 0.292 121.607 121.300 0.025 0.000 2.570 305 W HA 0.687 5.345 4.660 -0.003 0.000 0.337 305 W C 0.596 177.138 176.519 0.037 0.000 1.067 305 W CA -1.869 55.496 57.345 0.034 0.000 1.229 305 W CB 0.941 30.428 29.460 0.045 0.000 1.355 305 W HN 0.004 nan 8.180 nan 0.000 0.555 306 K N 2.060 122.610 120.400 0.249 0.000 2.154 306 K HA 0.255 4.572 4.320 -0.005 0.000 0.264 306 K C 1.383 178.091 176.600 0.180 0.000 1.008 306 K CA -0.602 55.781 56.287 0.160 0.000 0.937 306 K CB 1.344 33.901 32.500 0.094 0.000 1.002 306 K HN 0.343 nan 8.250 nan 0.000 0.469 307 I N 1.305 121.969 120.570 0.158 0.000 2.145 307 I HA -0.300 3.867 4.170 -0.005 0.000 0.244 307 I C 2.085 178.309 176.117 0.178 0.000 1.075 307 I CA 1.828 63.245 61.300 0.195 0.000 1.332 307 I CB -0.438 37.644 38.000 0.137 0.000 1.033 307 I HN 0.929 nan 8.210 nan 0.000 0.410 308 G N -0.174 108.693 108.800 0.112 0.000 2.535 308 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.218 308 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.218 308 G C 1.103 176.015 174.900 0.021 0.000 1.122 308 G CA 0.562 45.706 45.100 0.073 0.000 0.769 308 G HN 0.336 nan 8.290 nan 0.000 0.549 309 D N 0.179 120.577 120.400 -0.004 0.000 2.277 309 D HA 0.026 4.663 4.640 -0.005 0.000 0.208 309 D C 1.291 177.477 176.300 -0.191 0.000 0.962 309 D CA 0.066 53.984 54.000 -0.137 0.000 0.865 309 D CB 0.097 40.751 40.800 -0.244 0.000 0.939 309 D HN 0.252 nan 8.370 nan 0.000 0.510 310 L N 1.508 122.694 121.223 -0.062 0.000 2.453 310 L HA 0.023 4.360 4.340 -0.005 0.000 0.272 310 L C 1.286 178.113 176.870 -0.071 0.000 1.182 310 L CA 0.002 54.809 54.840 -0.056 0.000 0.858 310 L CB 0.772 42.880 42.059 0.081 0.000 1.120 310 L HN -0.194 nan 8.230 nan 0.000 0.474 311 D N 2.034 122.375 120.400 -0.098 0.000 2.338 311 D HA 0.188 4.825 4.640 -0.005 0.000 0.208 311 D C -0.105 176.151 176.300 -0.073 0.000 0.997 311 D CA 0.713 54.665 54.000 -0.080 0.000 0.880 311 D CB 0.848 41.594 40.800 -0.088 0.000 0.980 311 D HN 0.150 nan 8.370 nan 0.000 0.509 312 L N 0.385 121.561 121.223 -0.079 0.000 2.472 312 L HA 0.378 4.715 4.340 -0.005 0.000 0.260 312 L C -1.668 175.118 176.870 -0.140 0.000 0.963 312 L CA -0.714 54.068 54.840 -0.097 0.000 0.829 312 L CB 2.601 44.623 42.059 -0.062 0.000 1.348 312 L HN -0.346 nan 8.230 nan 0.000 0.408 313 V N 3.050 122.828 119.914 -0.227 0.000 2.709 313 V HA 0.578 4.695 4.120 -0.005 0.000 0.308 313 V C -0.960 174.996 176.094 -0.231 0.000 1.062 313 V CA -0.702 61.395 62.300 -0.338 0.000 0.901 313 V CB 2.038 33.360 31.823 -0.835 0.000 1.003 313 V HN 0.644 nan 8.190 nan 0.000 0.425 314 E N 3.278 123.394 120.200 -0.140 0.000 2.114 314 E HA 0.636 4.983 4.350 -0.005 0.000 0.266 314 E C -0.466 176.114 176.600 -0.033 0.000 0.896 314 E CA -0.300 56.065 56.400 -0.059 0.000 0.750 314 E CB 2.075 31.776 29.700 0.003 0.000 1.121 314 E HN 0.764 nan 8.360 nan 0.000 0.413 315 A N 4.116 126.932 122.820 -0.007 0.000 2.285 315 A HA 0.299 4.617 4.320 -0.005 0.000 0.310 315 A C 0.073 177.717 177.584 0.100 0.000 1.266 315 A CA -0.807 51.281 52.037 0.084 0.000 0.832 315 A CB 0.328 19.433 19.000 0.175 0.000 1.163 315 A HN 0.472 nan 8.150 nan 0.000 0.499 316 N N 1.850 120.602 118.700 0.086 0.000 2.412 316 N HA 0.016 4.753 4.740 -0.005 0.000 0.258 316 N C -0.099 175.458 175.510 0.077 0.000 1.236 316 N CA 0.622 53.713 53.050 0.069 0.000 0.882 316 N CB 0.426 38.940 38.487 0.045 0.000 1.066 316 N HN 0.622 nan 8.380 nan 0.000 0.465 317 E N 2.762 123.013 120.200 0.085 0.000 1.979 317 E HA 0.157 4.504 4.350 -0.005 0.000 0.285 317 E C 0.561 177.155 176.600 -0.010 0.000 1.188 317 E CA -0.421 56.040 56.400 0.102 0.000 1.214 317 E CB 0.123 29.942 29.700 0.199 0.000 1.210 317 E HN 0.674 nan 8.360 nan 0.000 0.477 318 A N 2.748 125.533 122.820 -0.058 0.000 1.883 318 A HA -0.099 4.219 4.320 -0.005 0.000 0.217 318 A C 0.368 177.563 177.584 -0.648 0.000 1.186 318 A CA 1.276 53.150 52.037 -0.272 0.000 0.624 318 A CB 0.045 18.995 19.000 -0.083 0.000 0.822 318 A HN 0.422 nan 8.150 nan 0.000 0.444 319 F N -4.577 115.382 119.950 0.015 0.000 2.608 319 F HA 0.565 5.088 4.527 -0.006 0.000 0.309 319 F C 1.007 176.772 175.800 -0.060 0.000 1.103 319 F CA -0.514 57.490 58.000 0.006 0.000 0.954 319 F CB 1.402 40.384 39.000 -0.031 0.000 1.267 319 F HN 0.075 nan 8.300 nan 0.000 0.444 320 A N 1.828 124.728 122.820 0.132 0.000 1.903 320 A HA -0.128 4.189 4.320 -0.005 0.000 0.219 320 A C 2.275 179.698 177.584 -0.267 0.000 1.191 320 A CA 2.581 54.542 52.037 -0.127 0.000 0.638 320 A CB -1.182 17.868 19.000 0.082 0.000 0.823 320 A HN 0.994 nan 8.150 nan 0.000 0.451 321 A N 0.091 122.861 122.820 -0.083 0.000 1.884 321 A HA -0.295 4.022 4.320 -0.005 0.000 0.219 321 A C 2.157 179.621 177.584 -0.199 0.000 1.197 321 A CA 2.622 54.585 52.037 -0.123 0.000 0.637 321 A CB -0.756 18.196 19.000 -0.081 0.000 0.827 321 A HN 0.781 nan 8.150 nan 0.000 0.450 322 Q N -0.296 119.427 119.800 -0.128 0.000 2.083 322 Q HA 0.231 4.568 4.340 -0.005 0.000 0.198 322 Q C 1.891 177.754 176.000 -0.227 0.000 0.969 322 Q CA 2.006 57.708 55.803 -0.169 0.000 0.838 322 Q CB -1.050 27.663 28.738 -0.041 0.000 0.900 322 Q HN 0.491 nan 8.270 nan 0.000 0.436 323 A N 0.464 123.147 122.820 -0.229 0.000 1.940 323 A HA -0.168 4.149 4.320 -0.005 0.000 0.219 323 A C 2.325 179.696 177.584 -0.356 0.000 1.176 323 A CA 1.438 53.322 52.037 -0.254 0.000 0.631 323 A CB -1.182 17.631 19.000 -0.312 0.000 0.814 323 A HN 0.607 nan 8.150 nan 0.000 0.446 324 C N -1.246 117.739 119.300 -0.524 0.000 2.446 324 C HA 0.092 4.549 4.460 -0.005 0.000 0.277 324 C C 3.333 178.133 174.990 -0.317 0.000 1.275 324 C CA 0.718 59.514 59.018 -0.370 0.000 1.727 324 C CB -1.287 26.261 27.740 -0.321 0.000 2.010 324 C HN 0.712 nan 8.230 nan 0.000 0.486 325 A N 0.260 122.779 122.820 -0.502 0.000 1.877 325 A HA -0.117 4.200 4.320 -0.005 0.000 0.216 325 A C 2.292 179.372 177.584 -0.840 0.000 1.186 325 A CA 2.184 53.615 52.037 -1.010 0.000 0.620 325 A CB -0.873 17.268 19.000 -1.431 0.000 0.822 325 A HN 0.346 nan 8.150 nan 0.000 0.443 326 V N 1.108 120.730 119.914 -0.486 0.000 2.287 326 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 326 V C 2.332 178.293 176.094 -0.221 0.000 1.053 326 V CA 2.313 64.444 62.300 -0.283 0.000 1.027 326 V CB -0.997 30.779 31.823 -0.078 0.000 0.646 326 V HN 0.572 nan 8.190 nan 0.000 0.447 327 N N -0.048 118.613 118.700 -0.066 0.000 2.188 327 N HA -0.163 4.574 4.740 -0.005 0.000 0.184 327 N C 1.815 177.290 175.510 -0.059 0.000 1.018 327 N CA 1.397 54.494 53.050 0.079 0.000 0.858 327 N CB -0.334 38.302 38.487 0.248 0.000 0.989 327 N HN 0.512 nan 8.380 nan 0.000 0.426 328 K N 0.806 121.159 120.400 -0.079 0.000 2.026 328 K HA -0.131 4.186 4.320 -0.005 0.000 0.208 328 K C 1.635 178.269 176.600 0.057 0.000 1.048 328 K CA 1.411 57.715 56.287 0.028 0.000 0.929 328 K CB -0.066 32.512 32.500 0.130 0.000 0.713 328 K HN 0.051 nan 8.250 nan 0.000 0.439 329 D N 0.317 120.719 120.400 0.003 0.000 2.149 329 D HA -0.122 4.515 4.640 -0.005 0.000 0.201 329 D C 1.930 178.166 176.300 -0.108 0.000 0.972 329 D CA 0.956 55.016 54.000 0.100 0.000 0.835 329 D CB 0.160 41.068 40.800 0.179 0.000 0.966 329 D HN 0.249 nan 8.370 nan 0.000 0.476 330 L N -0.263 120.757 121.223 -0.339 0.000 2.179 330 L HA 0.077 4.414 4.340 -0.005 0.000 0.208 330 L C 1.959 178.585 176.870 -0.406 0.000 1.096 330 L CA 0.859 55.359 54.840 -0.566 0.000 0.779 330 L CB -0.369 40.899 42.059 -1.318 0.000 0.922 330 L HN 0.236 nan 8.230 nan 0.000 0.443 331 G N -0.350 108.276 108.800 -0.289 0.000 2.155 331 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.257 331 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.257 331 G C -0.049 174.887 174.900 0.061 0.000 0.983 331 G CA 0.274 45.334 45.100 -0.067 0.000 0.676 331 G HN 0.373 nan 8.290 nan 0.000 0.528 332 W N 0.534 121.862 121.300 0.047 0.000 2.112 332 W HA 0.589 5.246 4.660 -0.005 0.000 0.349 332 W C 0.151 176.696 176.519 0.042 0.000 1.289 332 W CA -2.168 55.204 57.345 0.044 0.000 1.256 332 W CB 0.180 29.669 29.460 0.047 0.000 1.148 332 W HN 0.101 nan 8.180 nan 0.000 0.590 333 D N 3.440 124.017 120.400 0.296 0.000 2.434 333 D HA 0.019 4.656 4.640 -0.005 0.000 0.252 333 D C -0.954 175.436 176.300 0.150 0.000 1.185 333 D CA -1.809 52.293 54.000 0.171 0.000 0.886 333 D CB 1.178 42.033 40.800 0.093 0.000 1.148 333 D HN 0.156 nan 8.370 nan 0.000 0.483 334 P HA -0.139 nan 4.420 nan 0.000 0.226 334 P C 1.181 178.507 177.300 0.043 0.000 1.153 334 P CA 0.650 63.830 63.100 0.133 0.000 0.777 334 P CB 0.055 31.850 31.700 0.159 0.000 0.794 335 S N 0.704 116.421 115.700 0.029 0.000 2.442 335 S HA -0.124 4.343 4.470 -0.005 0.000 0.236 335 S C 1.844 176.425 174.600 -0.032 0.000 1.007 335 S CA 0.908 59.106 58.200 -0.003 0.000 0.965 335 S CB -1.469 61.733 63.200 0.003 0.000 0.773 335 S HN 0.375 nan 8.310 nan 0.000 0.504 336 I N -1.038 119.502 120.570 -0.049 0.000 3.956 336 I HA 0.438 4.605 4.170 -0.005 0.000 0.333 336 I C -0.562 175.463 176.117 -0.153 0.000 1.302 336 I CA -0.499 60.747 61.300 -0.090 0.000 1.122 336 I CB 0.361 38.307 38.000 -0.089 0.000 1.013 336 I HN -0.011 nan 8.210 nan 0.000 0.405 337 V N 3.031 122.852 119.914 -0.155 0.000 2.394 337 V HA 0.335 4.452 4.120 -0.005 0.000 0.282 337 V C -0.020 176.018 176.094 -0.094 0.000 1.031 337 V CA -0.565 61.611 62.300 -0.206 0.000 0.881 337 V CB 0.673 32.361 31.823 -0.225 0.000 0.982 337 V HN 0.517 nan 8.190 nan 0.000 0.451 338 N N 2.025 120.678 118.700 -0.078 0.000 2.714 338 N HA -0.156 4.581 4.740 -0.005 0.000 0.253 338 N C 0.993 176.485 175.510 -0.031 0.000 1.024 338 N CA 1.038 54.073 53.050 -0.025 0.000 0.726 338 N CB -0.971 37.519 38.487 0.006 0.000 0.908 338 N HN 0.917 nan 8.380 nan 0.000 0.542 339 V N -2.859 117.030 119.914 -0.041 0.000 2.720 339 V HA -0.130 3.987 4.120 -0.005 0.000 0.256 339 V C 1.315 177.382 176.094 -0.045 0.000 1.082 339 V CA 1.710 63.981 62.300 -0.048 0.000 1.101 339 V CB -0.010 31.781 31.823 -0.053 0.000 0.693 339 V HN 0.325 nan 8.190 nan 0.000 0.479 340 N N 1.410 120.100 118.700 -0.016 0.000 2.273 340 N HA 0.439 5.177 4.740 -0.005 0.000 0.231 340 N C 0.753 176.331 175.510 0.115 0.000 1.134 340 N CA 0.957 54.001 53.050 -0.009 0.000 0.856 340 N CB 0.795 39.227 38.487 -0.092 0.000 1.068 340 N HN 0.884 nan 8.380 nan 0.000 0.510 341 G N -1.058 107.776 108.800 0.056 0.000 2.663 341 G HA2 0.156 4.114 3.960 -0.005 0.000 0.686 341 G HA3 0.156 4.114 3.960 -0.005 0.000 0.686 341 G C -0.288 174.656 174.900 0.073 0.000 1.288 341 G CA -0.602 44.530 45.100 0.052 0.000 0.836 341 G HN 0.452 nan 8.290 nan 0.000 0.584 342 G N -1.805 107.023 108.800 0.047 0.000 3.176 342 G HA2 0.831 4.788 3.960 -0.005 0.000 0.272 342 G HA3 0.831 4.788 3.960 -0.005 0.000 0.272 342 G C 1.183 176.126 174.900 0.071 0.000 1.349 342 G CA 0.987 46.129 45.100 0.069 0.000 0.953 342 G HN 2.053 nan 8.290 nan 0.000 0.559 343 A N -0.760 122.103 122.820 0.072 0.000 2.076 343 A HA 0.012 4.329 4.320 -0.005 0.000 0.220 343 A C 2.223 179.872 177.584 0.108 0.000 1.160 343 A CA 1.326 53.401 52.037 0.063 0.000 0.653 343 A CB -0.580 18.432 19.000 0.020 0.000 0.801 343 A HN 0.509 nan 8.150 nan 0.000 0.455 344 I N -0.845 119.792 120.570 0.112 0.000 2.286 344 I HA -0.271 3.896 4.170 -0.005 0.000 0.248 344 I C 2.771 178.956 176.117 0.113 0.000 1.115 344 I CA 1.176 62.553 61.300 0.128 0.000 1.392 344 I CB -0.173 37.908 38.000 0.136 0.000 1.065 344 I HN 0.392 nan 8.210 nan 0.000 0.418 345 A N 0.262 123.123 122.820 0.068 0.000 1.924 345 A HA 0.131 4.448 4.320 -0.005 0.000 0.211 345 A C 2.151 179.786 177.584 0.085 0.000 1.198 345 A CA 0.582 52.618 52.037 -0.001 0.000 0.657 345 A CB -0.286 18.715 19.000 0.001 0.000 0.852 345 A HN 0.294 nan 8.150 nan 0.000 0.454 346 I N -1.135 119.508 120.570 0.122 0.000 2.852 346 I HA 0.280 4.448 4.170 -0.005 0.000 0.264 346 I C 1.201 177.417 176.117 0.164 0.000 1.179 346 I CA 0.944 62.289 61.300 0.076 0.000 1.480 346 I CB 0.082 38.045 38.000 -0.063 0.000 1.111 346 I HN 0.480 nan 8.210 nan 0.000 0.441 347 G N 1.456 110.370 108.800 0.190 0.000 2.440 347 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.684 347 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.684 347 G C -0.971 173.885 174.900 -0.072 0.000 1.309 347 G CA -0.703 44.375 45.100 -0.037 0.000 0.931 347 G HN 0.130 nan 8.290 nan 0.000 0.612 348 N N 0.873 119.489 118.700 -0.139 0.000 2.711 348 N HA 0.448 5.185 4.740 -0.005 0.000 0.263 348 N C -2.632 172.818 175.510 -0.099 0.000 1.667 348 N CA -1.346 51.643 53.050 -0.101 0.000 0.785 348 N CB 1.801 40.218 38.487 -0.116 0.000 1.231 348 N HN 0.369 nan 8.380 nan 0.000 0.503 349 P HA 0.109 nan 4.420 nan 0.000 0.268 349 P C 1.661 178.934 177.300 -0.046 0.000 1.485 349 P CA -0.277 62.791 63.100 -0.055 0.000 1.102 349 P CB -0.181 31.496 31.700 -0.038 0.000 1.501 350 I N 1.449 121.990 120.570 -0.048 0.000 2.091 350 I HA -0.260 3.907 4.170 -0.005 0.000 0.240 350 I C 2.012 178.112 176.117 -0.029 0.000 1.046 350 I CA 2.294 63.570 61.300 -0.040 0.000 1.306 350 I CB -1.795 36.181 38.000 -0.039 0.000 1.018 350 I HN 0.193 nan 8.210 nan 0.000 0.404 351 G N -0.123 108.660 108.800 -0.029 0.000 2.471 351 G HA2 0.062 4.019 3.960 -0.005 0.000 0.219 351 G HA3 0.062 4.019 3.960 -0.005 0.000 0.219 351 G C 1.682 176.561 174.900 -0.036 0.000 1.125 351 G CA 0.741 45.823 45.100 -0.029 0.000 0.775 351 G HN 0.662 nan 8.290 nan 0.000 0.548 352 A N 0.356 123.154 122.820 -0.037 0.000 2.030 352 A HA 0.279 4.596 4.320 -0.005 0.000 0.215 352 A C 2.560 180.128 177.584 -0.027 0.000 1.164 352 A CA 1.473 53.487 52.037 -0.038 0.000 0.697 352 A CB -0.233 18.741 19.000 -0.044 0.000 0.827 352 A HN 0.218 nan 8.150 nan 0.000 0.457 353 S N 0.243 115.929 115.700 -0.025 0.000 2.374 353 S HA -0.163 4.304 4.470 -0.005 0.000 0.227 353 S C 2.024 176.623 174.600 -0.001 0.000 1.037 353 S CA 1.434 59.624 58.200 -0.016 0.000 1.024 353 S CB -0.605 62.583 63.200 -0.020 0.000 0.861 353 S HN 0.765 nan 8.310 nan 0.000 0.456 354 G N 0.811 109.610 108.800 -0.001 0.000 2.422 354 G HA2 -0.006 3.951 3.960 -0.005 0.000 0.218 354 G HA3 -0.006 3.951 3.960 -0.005 0.000 0.218 354 G C 1.410 176.314 174.900 0.007 0.000 1.146 354 G CA 0.835 45.940 45.100 0.009 0.000 0.769 354 G HN 0.603 nan 8.290 nan 0.000 0.547 355 A N -0.091 122.726 122.820 -0.006 0.000 2.072 355 A HA 0.228 4.545 4.320 -0.005 0.000 0.216 355 A C 2.307 179.904 177.584 0.021 0.000 1.156 355 A CA 1.018 53.055 52.037 -0.000 0.000 0.701 355 A CB -0.255 18.734 19.000 -0.019 0.000 0.816 355 A HN 0.205 nan 8.150 nan 0.000 0.458 356 R N 1.037 121.546 120.500 0.015 0.000 2.070 356 R HA -0.139 4.198 4.340 -0.005 0.000 0.233 356 R C 1.985 178.313 176.300 0.048 0.000 1.137 356 R CA 2.145 58.260 56.100 0.024 0.000 0.945 356 R CB -0.698 29.602 30.300 0.001 0.000 0.845 356 R HN 0.736 nan 8.270 nan 0.000 0.430 357 I N -1.515 119.080 120.570 0.042 0.000 2.676 357 I HA -0.106 4.061 4.170 -0.005 0.000 0.259 357 I C 2.334 178.489 176.117 0.064 0.000 1.194 357 I CA 0.899 62.232 61.300 0.056 0.000 1.473 357 I CB -0.334 37.694 38.000 0.047 0.000 1.096 357 I HN 0.071 nan 8.210 nan 0.000 0.443 358 L N 1.504 122.759 121.223 0.053 0.000 2.056 358 L HA -0.178 4.159 4.340 -0.005 0.000 0.207 358 L C 2.475 179.387 176.870 0.069 0.000 1.078 358 L CA 1.572 56.440 54.840 0.047 0.000 0.749 358 L CB -0.599 41.476 42.059 0.027 0.000 0.901 358 L HN 0.353 nan 8.230 nan 0.000 0.433 359 N N -0.745 118.021 118.700 0.110 0.000 2.043 359 N HA -0.200 4.537 4.740 -0.005 0.000 0.193 359 N C 1.596 177.285 175.510 0.298 0.000 1.037 359 N CA 2.249 55.434 53.050 0.225 0.000 0.851 359 N CB -0.201 38.429 38.487 0.238 0.000 1.027 359 N HN 0.410 nan 8.380 nan 0.000 0.422 360 T N 2.114 116.801 114.554 0.221 0.000 2.746 360 T HA -0.129 4.218 4.350 -0.005 0.000 0.267 360 T C 1.991 176.795 174.700 0.174 0.000 1.039 360 T CA 0.623 62.868 62.100 0.241 0.000 1.142 360 T CB -0.340 68.658 68.868 0.217 0.000 0.866 360 T HN 0.120 nan 8.240 nan 0.000 0.444 361 L N 1.082 122.369 121.223 0.107 0.000 1.989 361 L HA -0.015 4.322 4.340 -0.005 0.000 0.211 361 L C 2.192 179.077 176.870 0.025 0.000 1.071 361 L CA 1.685 56.557 54.840 0.052 0.000 0.749 361 L CB -0.779 41.299 42.059 0.032 0.000 0.890 361 L HN 0.235 nan 8.230 nan 0.000 0.431 362 L N -1.634 119.578 121.223 -0.017 0.000 2.012 362 L HA -0.232 4.105 4.340 -0.005 0.000 0.210 362 L C 2.446 179.191 176.870 -0.209 0.000 1.073 362 L CA 1.475 56.221 54.840 -0.157 0.000 0.748 362 L CB -0.679 41.197 42.059 -0.306 0.000 0.891 362 L HN 0.206 nan 8.230 nan 0.000 0.431 363 F N 0.034 120.001 119.950 0.028 0.000 2.259 363 F HA -0.163 4.361 4.527 -0.005 0.000 0.298 363 F C 2.615 178.416 175.800 0.003 0.000 1.088 363 F CA 1.247 59.259 58.000 0.021 0.000 1.358 363 F CB -0.311 38.710 39.000 0.035 0.000 1.040 363 F HN 0.058 nan 8.300 nan 0.000 0.505 364 E N 0.481 120.768 120.200 0.145 0.000 2.072 364 E HA -0.185 4.162 4.350 -0.005 0.000 0.191 364 E C 2.143 178.755 176.600 0.020 0.000 0.985 364 E CA 1.417 57.852 56.400 0.060 0.000 0.801 364 E CB -0.310 29.410 29.700 0.034 0.000 0.750 364 E HN 0.329 nan 8.360 nan 0.000 0.452 365 M N 0.272 119.874 119.600 0.002 0.000 2.073 365 M HA -0.233 4.244 4.480 -0.005 0.000 0.258 365 M C 2.411 178.701 176.300 -0.017 0.000 1.070 365 M CA 2.130 57.420 55.300 -0.017 0.000 1.103 365 M CB -0.361 32.223 32.600 -0.026 0.000 1.321 365 M HN 0.024 nan 8.290 nan 0.000 0.405 366 K N 0.843 121.230 120.400 -0.022 0.000 2.032 366 K HA -0.242 4.075 4.320 -0.005 0.000 0.209 366 K C 2.048 178.658 176.600 0.016 0.000 1.048 366 K CA 2.101 58.382 56.287 -0.010 0.000 0.927 366 K CB -0.183 32.306 32.500 -0.018 0.000 0.712 366 K HN 0.403 nan 8.250 nan 0.000 0.441 367 R N 0.781 121.302 120.500 0.035 0.000 2.092 367 R HA -0.146 4.191 4.340 -0.005 0.000 0.231 367 R C 2.108 178.409 176.300 0.003 0.000 1.119 367 R CA 1.797 57.912 56.100 0.025 0.000 0.970 367 R CB -0.418 29.899 30.300 0.030 0.000 0.864 367 R HN 0.281 nan 8.270 nan 0.000 0.440 368 R N -0.288 120.209 120.500 -0.005 0.000 2.312 368 R HA 0.249 4.586 4.340 -0.005 0.000 0.205 368 R C 0.747 177.036 176.300 -0.018 0.000 0.904 368 R CA 0.498 56.589 56.100 -0.016 0.000 1.052 368 R CB 0.237 30.523 30.300 -0.023 0.000 1.014 368 R HN 0.309 nan 8.270 nan 0.000 0.503 369 G N 0.701 109.492 108.800 -0.015 0.000 2.176 369 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.252 369 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.252 369 G C 0.219 175.103 174.900 -0.027 0.000 1.024 369 G CA 0.072 45.160 45.100 -0.019 0.000 0.755 369 G HN 0.693 nan 8.290 nan 0.000 0.507 370 A N -0.394 122.408 122.820 -0.030 0.000 2.488 370 A HA 0.616 4.934 4.320 -0.005 0.000 0.249 370 A C 1.435 178.992 177.584 -0.045 0.000 1.083 370 A CA 0.819 52.831 52.037 -0.042 0.000 0.768 370 A CB 0.224 19.199 19.000 -0.041 0.000 1.017 370 A HN 0.552 nan 8.150 nan 0.000 0.496 371 R N 1.282 121.742 120.500 -0.067 0.000 2.080 371 R HA 0.026 4.363 4.340 -0.005 0.000 0.222 371 R C -0.162 176.086 176.300 -0.087 0.000 1.107 371 R CA 0.933 56.990 56.100 -0.073 0.000 0.980 371 R CB -0.018 30.223 30.300 -0.097 0.000 0.879 371 R HN 0.654 nan 8.270 nan 0.000 0.439 372 K N 0.613 120.921 120.400 -0.153 0.000 2.413 372 K HA 0.419 4.736 4.320 -0.005 0.000 0.257 372 K C -0.624 175.950 176.600 -0.044 0.000 0.946 372 K CA -0.466 55.698 56.287 -0.206 0.000 0.823 372 K CB 2.352 34.418 32.500 -0.724 0.000 1.109 372 K HN 0.076 nan 8.250 nan 0.000 0.427 373 G N 1.974 110.846 108.800 0.121 0.000 2.569 373 G HA2 0.756 4.713 3.960 -0.005 0.000 0.300 373 G HA3 0.756 4.713 3.960 -0.005 0.000 0.300 373 G C -1.768 173.254 174.900 0.203 0.000 1.269 373 G CA -0.701 44.464 45.100 0.109 0.000 0.959 373 G HN 0.493 nan 8.290 nan 0.000 0.478 374 L N 0.371 121.659 121.223 0.108 0.000 2.464 374 L HA 0.823 5.160 4.340 -0.005 0.000 0.266 374 L C -0.354 176.547 176.870 0.050 0.000 0.965 374 L CA -0.820 54.095 54.840 0.126 0.000 0.833 374 L CB 1.998 44.167 42.059 0.183 0.000 1.296 374 L HN 0.790 nan 8.230 nan 0.000 0.405 375 A N 2.815 125.681 122.820 0.077 0.000 2.330 375 A HA 0.820 5.137 4.320 -0.005 0.000 0.327 375 A C -0.572 177.074 177.584 0.103 0.000 1.155 375 A CA -0.392 51.685 52.037 0.066 0.000 0.803 375 A CB 1.730 20.766 19.000 0.059 0.000 1.208 375 A HN 0.654 nan 8.150 nan 0.000 0.477 376 T N 1.496 116.115 114.554 0.108 0.000 2.932 376 T HA 0.620 4.967 4.350 -0.005 0.000 0.318 376 T C -1.670 173.098 174.700 0.115 0.000 1.265 376 T CA -0.291 61.892 62.100 0.137 0.000 1.036 376 T CB 0.482 69.473 68.868 0.205 0.000 1.209 376 T HN 0.559 nan 8.240 nan 0.000 0.484 377 L N 3.224 124.509 121.223 0.103 0.000 2.409 377 L HA 0.714 5.051 4.340 -0.005 0.000 0.262 377 L C 0.381 177.299 176.870 0.080 0.000 0.992 377 L CA -0.895 53.995 54.840 0.082 0.000 0.817 377 L CB 1.784 43.880 42.059 0.062 0.000 1.350 377 L HN 0.948 nan 8.230 nan 0.000 0.411 378 C N 0.723 120.065 119.300 0.071 0.000 2.443 378 C HA 0.848 5.305 4.460 -0.005 0.000 0.369 378 C C -0.025 175.007 174.990 0.070 0.000 1.241 378 C CA -0.844 58.216 59.018 0.070 0.000 2.413 378 C CB 0.066 27.847 27.740 0.069 0.000 2.451 378 C HN 0.656 nan 8.230 nan 0.000 0.595 379 I N 1.840 122.455 120.570 0.076 0.000 2.571 379 I HA 0.450 4.617 4.170 -0.005 0.000 0.289 379 I C 0.892 177.060 176.117 0.086 0.000 1.115 379 I CA -0.273 61.071 61.300 0.074 0.000 1.045 379 I CB 1.546 39.592 38.000 0.077 0.000 1.238 379 I HN 1.074 nan 8.210 nan 0.000 0.424 380 G N 2.839 111.686 108.800 0.079 0.000 2.474 380 G HA2 0.352 4.309 3.960 -0.005 0.000 0.233 380 G HA3 0.352 4.309 3.960 -0.005 0.000 0.233 380 G C 1.008 175.981 174.900 0.122 0.000 1.278 380 G CA 0.693 45.847 45.100 0.090 0.000 0.861 380 G HN 1.262 nan 8.290 nan 0.000 0.567 381 G N -0.305 108.602 108.800 0.178 0.000 2.179 381 G HA2 0.259 4.216 3.960 -0.005 0.000 0.260 381 G HA3 0.259 4.216 3.960 -0.005 0.000 0.260 381 G C 1.167 176.198 174.900 0.218 0.000 0.977 381 G CA 0.884 46.161 45.100 0.295 0.000 0.641 381 G HN 2.809 nan 8.290 nan 0.000 0.533 382 G N -1.031 107.859 108.800 0.150 0.000 2.871 382 G HA2 0.195 4.152 3.960 -0.005 0.000 0.262 382 G HA3 0.195 4.152 3.960 -0.005 0.000 0.262 382 G C -0.252 174.697 174.900 0.082 0.000 1.126 382 G CA 0.648 45.811 45.100 0.105 0.000 1.130 382 G HN 1.258 nan 8.290 nan 0.000 0.549 383 M N -0.671 118.978 119.600 0.082 0.000 2.644 383 M HA 0.687 5.164 4.480 -0.005 0.000 0.273 383 M C 0.246 176.590 176.300 0.073 0.000 1.253 383 M CA -0.333 55.012 55.300 0.075 0.000 0.852 383 M CB 2.499 35.150 32.600 0.084 0.000 1.708 383 M HN 0.777 nan 8.290 nan 0.000 0.471 384 G N 0.279 109.123 108.800 0.073 0.000 2.574 384 G HA2 0.757 4.714 3.960 -0.005 0.000 0.299 384 G HA3 0.757 4.714 3.960 -0.005 0.000 0.299 384 G C -2.225 172.737 174.900 0.102 0.000 1.298 384 G CA -0.664 44.484 45.100 0.080 0.000 0.952 384 G HN 0.571 nan 8.290 nan 0.000 0.477 385 V N -0.309 119.676 119.914 0.119 0.000 2.841 385 V HA 0.919 5.036 4.120 -0.005 0.000 0.310 385 V C -0.662 175.526 176.094 0.157 0.000 1.090 385 V CA -0.021 62.377 62.300 0.163 0.000 0.930 385 V CB 1.717 33.646 31.823 0.177 0.000 1.014 385 V HN 1.765 nan 8.190 nan 0.000 0.425 386 A N 6.551 129.481 122.820 0.183 0.000 2.572 386 A HA 0.949 5.266 4.320 -0.005 0.000 0.295 386 A C -1.166 176.535 177.584 0.194 0.000 1.072 386 A CA -0.612 51.525 52.037 0.166 0.000 0.691 386 A CB 2.141 21.229 19.000 0.148 0.000 1.291 386 A HN 1.290 nan 8.150 nan 0.000 0.404 387 M N 1.128 120.824 119.600 0.160 0.000 2.386 387 M HA 0.556 5.033 4.480 -0.005 0.000 0.293 387 M C -1.853 174.508 176.300 0.102 0.000 1.120 387 M CA -0.288 55.105 55.300 0.154 0.000 0.909 387 M CB 1.705 34.387 32.600 0.136 0.000 1.661 387 M HN 0.722 nan 8.290 nan 0.000 0.452 388 C N 4.957 124.277 119.300 0.034 0.000 2.341 388 C HA 0.729 5.186 4.460 -0.005 0.000 0.338 388 C C -0.399 174.615 174.990 0.041 0.000 1.257 388 C CA -0.801 58.216 59.018 -0.002 0.000 1.883 388 C CB 0.503 28.008 27.740 -0.391 0.000 2.334 388 C HN 0.617 nan 8.230 nan 0.000 0.524 389 I N 2.593 123.282 120.570 0.198 0.000 2.545 389 I HA 0.502 4.669 4.170 -0.005 0.000 0.292 389 I C -0.117 176.194 176.117 0.324 0.000 1.040 389 I CA -0.287 61.122 61.300 0.181 0.000 1.068 389 I CB 1.616 39.680 38.000 0.107 0.000 1.251 389 I HN 0.742 nan 8.210 nan 0.000 0.424 390 E N 3.053 123.410 120.200 0.261 0.000 2.238 390 E HA 0.438 4.785 4.350 -0.005 0.000 0.267 390 E C -0.508 176.157 176.600 0.107 0.000 0.887 390 E CA -0.512 56.030 56.400 0.236 0.000 0.769 390 E CB 1.843 31.745 29.700 0.336 0.000 1.187 390 E HN 0.669 nan 8.360 nan 0.000 0.416 391 S N 4.228 119.963 115.700 0.058 0.000 2.564 391 S HA 0.192 4.659 4.470 -0.005 0.000 0.278 391 S C 0.443 175.058 174.600 0.026 0.000 1.333 391 S CA -0.811 57.403 58.200 0.022 0.000 1.048 391 S CB 0.480 63.679 63.200 -0.001 0.000 0.900 391 S HN 0.400 nan 8.310 nan 0.000 0.505 392 L N 0.000 121.232 121.223 0.015 0.000 2.949 392 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 392 L CA 0.000 54.850 54.840 0.017 0.000 0.813 392 L CB 0.000 42.065 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502