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 2wl4_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGAPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLXIGGGM 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 63.212 63.200 0.021 0.000 0.593 5 I N 2.981 123.562 120.570 0.018 0.000 2.433 5 I HA 0.627 4.795 4.170 -0.004 0.000 0.292 5 I C -0.076 176.046 176.117 0.008 0.000 1.001 5 I CA -0.951 60.355 61.300 0.011 0.000 1.119 5 I CB 1.879 39.883 38.000 0.007 0.000 1.289 5 I HN 0.220 nan 8.210 nan 0.000 0.438 6 V N 4.266 124.181 119.914 0.003 0.000 2.994 6 V HA 0.662 4.780 4.120 -0.004 0.000 0.318 6 V C -0.226 175.861 176.094 -0.012 0.000 1.085 6 V CA -0.806 61.493 62.300 -0.001 0.000 0.998 6 V CB 1.978 33.801 31.823 0.000 0.000 1.063 6 V HN 0.476 nan 8.190 nan 0.000 0.447 7 I N 2.715 123.272 120.570 -0.021 0.000 2.291 7 I HA 0.475 4.643 4.170 -0.004 0.000 0.290 7 I C 1.383 177.477 176.117 -0.037 0.000 1.050 7 I CA -0.099 61.181 61.300 -0.033 0.000 1.245 7 I CB 1.363 39.334 38.000 -0.047 0.000 1.405 7 I HN 0.887 nan 8.210 nan 0.000 0.478 8 A N 4.767 127.572 122.820 -0.024 0.000 1.968 8 A HA 0.029 4.347 4.320 -0.004 0.000 0.217 8 A C 0.995 178.568 177.584 -0.018 0.000 1.169 8 A CA 1.359 53.386 52.037 -0.017 0.000 0.638 8 A CB -0.109 18.888 19.000 -0.005 0.000 0.812 8 A HN 0.714 nan 8.150 nan 0.000 0.446 9 S N -3.789 111.902 115.700 -0.016 0.000 2.611 9 S HA 0.761 5.229 4.470 -0.004 0.000 0.268 9 S C -0.729 173.884 174.600 0.021 0.000 1.156 9 S CA -0.181 58.026 58.200 0.011 0.000 0.817 9 S CB 1.118 64.349 63.200 0.051 0.000 1.122 9 S HN 1.707 nan 8.310 nan 0.000 0.466 10 A N -0.029 122.854 122.820 0.104 0.000 2.610 10 A HA 1.043 5.361 4.320 -0.004 0.000 0.291 10 A C -0.806 176.955 177.584 0.295 0.000 1.086 10 A CA -0.455 51.675 52.037 0.154 0.000 0.677 10 A CB 0.903 19.960 19.000 0.095 0.000 1.278 10 A HN 2.432 nan 8.150 nan 0.000 0.414 11 A N 0.436 123.376 122.820 0.200 0.000 2.608 11 A HA 0.886 5.204 4.320 -0.004 0.000 0.292 11 A C -0.791 176.848 177.584 0.091 0.000 1.066 11 A CA -0.263 51.863 52.037 0.148 0.000 0.676 11 A CB 1.233 20.286 19.000 0.088 0.000 1.277 11 A HN 1.845 nan 8.150 nan 0.000 0.413 12 R N -0.402 120.131 120.500 0.056 0.000 2.808 12 R HA 0.797 5.135 4.340 -0.004 0.000 0.272 12 R C -0.226 176.085 176.300 0.018 0.000 0.995 12 R CA -0.126 55.991 56.100 0.028 0.000 0.917 12 R CB 1.208 31.524 30.300 0.028 0.000 1.217 12 R HN 0.892 nan 8.270 nan 0.000 0.471 13 T N -0.687 113.867 114.554 0.000 0.000 2.860 13 T HA 0.477 4.825 4.350 -0.004 0.000 0.299 13 T C 0.867 175.604 174.700 0.062 0.000 1.045 13 T CA -0.333 61.784 62.100 0.028 0.000 1.071 13 T CB 0.932 69.749 68.868 -0.084 0.000 0.985 13 T HN 0.773 nan 8.240 nan 0.000 0.537 14 A N 1.608 124.503 122.820 0.126 0.000 2.536 14 A HA 0.438 4.755 4.320 -0.004 0.000 0.234 14 A C 0.369 178.040 177.584 0.144 0.000 1.076 14 A CA -0.564 51.531 52.037 0.097 0.000 0.769 14 A CB -0.232 18.837 19.000 0.115 0.000 1.020 14 A HN 0.884 nan 8.150 nan 0.000 0.508 15 V N 1.886 121.823 119.914 0.038 0.000 2.407 15 V HA 0.507 4.625 4.120 -0.004 0.000 0.278 15 V C 1.110 177.197 176.094 -0.012 0.000 1.037 15 V CA 0.148 62.472 62.300 0.041 0.000 0.900 15 V CB 0.968 32.772 31.823 -0.033 0.000 0.983 15 V HN 1.138 nan 8.190 nan 0.000 0.459 16 G N 3.249 112.041 108.800 -0.013 0.000 2.448 16 G HA2 0.417 4.375 3.960 -0.004 0.000 0.285 16 G HA3 0.417 4.375 3.960 -0.004 0.000 0.285 16 G C 0.033 174.866 174.900 -0.112 0.000 1.176 16 G CA -0.298 44.659 45.100 -0.238 0.000 0.852 16 G HN 0.644 nan 8.290 nan 0.000 0.530 17 S N 0.034 115.675 115.700 -0.097 0.000 2.576 17 S HA 0.175 4.643 4.470 -0.004 0.000 0.276 17 S C 0.046 174.666 174.600 0.034 0.000 1.339 17 S CA -0.396 57.799 58.200 -0.009 0.000 1.039 17 S CB 0.545 63.789 63.200 0.073 0.000 0.902 17 S HN 0.409 nan 8.310 nan 0.000 0.516 18 F N 3.965 123.851 119.950 -0.106 0.000 2.604 18 F HA -0.057 4.467 4.527 -0.004 0.000 0.393 18 F C 1.154 176.936 175.800 -0.029 0.000 1.043 18 F CA 0.005 57.968 58.000 -0.061 0.000 1.227 18 F CB -0.591 38.381 39.000 -0.047 0.000 1.016 18 F HN 0.650 nan 8.300 nan 0.000 0.556 19 N N 2.689 121.139 118.700 -0.418 0.000 2.708 19 N HA -0.212 4.525 4.740 -0.004 0.000 0.249 19 N C 0.400 175.815 175.510 -0.158 0.000 1.097 19 N CA 0.940 53.787 53.050 -0.338 0.000 0.710 19 N CB -1.323 36.899 38.487 -0.442 0.000 1.032 19 N HN 0.813 nan 8.380 nan 0.000 0.551 20 G N -0.300 108.429 108.800 -0.118 0.000 3.392 20 G HA2 0.578 4.536 3.960 -0.004 0.000 0.188 20 G HA3 0.578 4.536 3.960 -0.004 0.000 0.188 20 G C 1.134 175.937 174.900 -0.162 0.000 1.485 20 G CA 0.447 45.478 45.100 -0.116 0.000 0.943 20 G HN 0.278 nan 8.290 nan 0.000 0.627 21 A N -0.520 122.125 122.820 -0.293 0.000 1.948 21 A HA 0.033 4.350 4.320 -0.004 0.000 0.220 21 A C 1.567 178.990 177.584 -0.268 0.000 1.177 21 A CA 1.663 53.460 52.037 -0.401 0.000 0.636 21 A CB -0.528 18.023 19.000 -0.748 0.000 0.815 21 A HN 0.358 nan 8.150 nan 0.000 0.449 22 F N -0.919 118.996 119.950 -0.059 0.000 2.684 22 F HA 0.505 5.030 4.527 -0.004 0.000 0.298 22 F C 1.979 177.725 175.800 -0.089 0.000 1.120 22 F CA -0.868 57.074 58.000 -0.097 0.000 1.332 22 F CB -0.998 37.889 39.000 -0.187 0.000 0.986 22 F HN 0.222 nan 8.300 nan 0.000 0.524 23 A N 0.554 123.397 122.820 0.038 0.000 1.958 23 A HA -0.231 4.087 4.320 -0.004 0.000 0.221 23 A C 1.778 179.357 177.584 -0.009 0.000 1.178 23 A CA 2.002 54.021 52.037 -0.031 0.000 0.642 23 A CB -0.404 18.555 19.000 -0.068 0.000 0.816 23 A HN 0.395 nan 8.150 nan 0.000 0.453 24 N N -0.607 118.111 118.700 0.030 0.000 2.351 24 N HA 0.088 4.826 4.740 -0.004 0.000 0.254 24 N C -0.978 174.551 175.510 0.032 0.000 1.241 24 N CA 0.132 53.196 53.050 0.024 0.000 0.883 24 N CB 0.884 39.385 38.487 0.023 0.000 1.202 24 N HN 0.230 nan 8.380 nan 0.000 0.512 25 T N 2.359 116.929 114.554 0.026 0.000 2.756 25 T HA 0.351 4.699 4.350 -0.004 0.000 0.290 25 T C -2.548 172.085 174.700 -0.112 0.000 0.985 25 T CA -1.356 60.722 62.100 -0.036 0.000 0.955 25 T CB 2.108 70.915 68.868 -0.101 0.000 0.930 25 T HN -0.053 nan 8.240 nan 0.000 0.451 26 P HA 0.196 nan 4.420 nan 0.000 0.269 26 P C 0.684 177.858 177.300 -0.211 0.000 1.209 26 P CA -0.249 62.777 63.100 -0.123 0.000 0.776 26 P CB 0.512 32.139 31.700 -0.122 0.000 0.876 27 A N 3.393 126.147 122.820 -0.110 0.000 1.948 27 A HA -0.257 4.061 4.320 -0.004 0.000 0.220 27 A C 1.943 179.457 177.584 -0.117 0.000 1.177 27 A CA 1.909 53.873 52.037 -0.121 0.000 0.636 27 A CB -1.701 17.273 19.000 -0.044 0.000 0.815 27 A HN 0.814 nan 8.150 nan 0.000 0.449 28 H N -0.795 118.238 119.070 -0.062 0.000 2.491 28 H HA -0.013 4.541 4.556 -0.004 0.000 0.290 28 H C 1.464 176.775 175.328 -0.028 0.000 1.050 28 H CA 1.351 57.373 56.048 -0.043 0.000 1.309 28 H CB -0.318 29.430 29.762 -0.023 0.000 1.392 28 H HN 0.656 nan 8.280 nan 0.000 0.554 29 E N 1.064 120.943 120.200 -0.534 0.000 2.072 29 E HA -0.050 4.298 4.350 -0.004 0.000 0.190 29 E C 2.623 179.191 176.600 -0.054 0.000 0.982 29 E CA 0.809 57.071 56.400 -0.231 0.000 0.803 29 E CB 0.103 29.695 29.700 -0.180 0.000 0.755 29 E HN 0.421 nan 8.360 nan 0.000 0.453 30 L N 0.623 121.664 121.223 -0.304 0.000 2.046 30 L HA -0.121 4.217 4.340 -0.004 0.000 0.208 30 L C 2.610 179.384 176.870 -0.161 0.000 1.077 30 L CA 1.275 55.859 54.840 -0.427 0.000 0.747 30 L CB -0.743 40.937 42.059 -0.632 0.000 0.896 30 L HN 0.230 nan 8.230 nan 0.000 0.432 31 G N -0.405 108.328 108.800 -0.111 0.000 2.418 31 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.217 31 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.217 31 G C 1.801 176.698 174.900 -0.005 0.000 1.158 31 G CA 0.773 45.843 45.100 -0.049 0.000 0.771 31 G HN 0.455 nan 8.290 nan 0.000 0.545 32 A N 0.308 123.143 122.820 0.026 0.000 1.908 32 A HA -0.063 4.255 4.320 -0.004 0.000 0.218 32 A C 2.519 180.126 177.584 0.039 0.000 1.181 32 A CA 2.532 54.595 52.037 0.042 0.000 0.627 32 A CB -1.013 18.026 19.000 0.066 0.000 0.818 32 A HN 0.301 nan 8.150 nan 0.000 0.445 33 T N -0.162 114.432 114.554 0.066 0.000 2.746 33 T HA -0.134 4.214 4.350 -0.004 0.000 0.267 33 T C 2.012 176.740 174.700 0.046 0.000 1.039 33 T CA 2.032 64.177 62.100 0.075 0.000 1.142 33 T CB -0.689 68.293 68.868 0.190 0.000 0.866 33 T HN 0.668 nan 8.240 nan 0.000 0.444 34 V N 0.096 120.027 119.914 0.028 0.000 2.515 34 V HA -0.042 4.076 4.120 -0.004 0.000 0.250 34 V C 2.201 178.303 176.094 0.014 0.000 1.058 34 V CA 1.246 63.556 62.300 0.017 0.000 1.064 34 V CB -1.030 30.792 31.823 -0.002 0.000 0.675 34 V HN 0.470 nan 8.190 nan 0.000 0.461 35 I N 1.238 121.812 120.570 0.007 0.000 2.179 35 I HA -0.206 3.961 4.170 -0.004 0.000 0.242 35 I C 2.863 178.987 176.117 0.011 0.000 1.088 35 I CA 1.998 63.300 61.300 0.004 0.000 1.357 35 I CB -0.591 37.408 38.000 -0.001 0.000 1.051 35 I HN 0.302 nan 8.210 nan 0.000 0.409 36 S N 0.782 116.490 115.700 0.014 0.000 2.370 36 S HA -0.228 4.240 4.470 -0.004 0.000 0.226 36 S C 2.245 176.855 174.600 0.018 0.000 1.033 36 S CA 1.455 59.663 58.200 0.013 0.000 1.011 36 S CB -0.460 62.746 63.200 0.010 0.000 0.852 36 S HN 0.565 nan 8.310 nan 0.000 0.457 37 A N 1.494 124.328 122.820 0.023 0.000 1.877 37 A HA -0.078 4.240 4.320 -0.004 0.000 0.216 37 A C 2.469 180.077 177.584 0.040 0.000 1.186 37 A CA 1.819 53.874 52.037 0.031 0.000 0.620 37 A CB -1.100 17.922 19.000 0.036 0.000 0.822 37 A HN 0.573 nan 8.150 nan 0.000 0.443 38 V N -2.666 117.271 119.914 0.039 0.000 2.515 38 V HA -0.144 3.974 4.120 -0.004 0.000 0.250 38 V C 2.151 178.265 176.094 0.032 0.000 1.058 38 V CA 1.565 63.891 62.300 0.044 0.000 1.064 38 V CB -0.943 30.900 31.823 0.034 0.000 0.675 38 V HN 0.254 nan 8.190 nan 0.000 0.461 39 L N 0.850 122.086 121.223 0.022 0.000 1.994 39 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 39 L C 2.772 179.655 176.870 0.021 0.000 1.071 39 L CA 2.168 57.018 54.840 0.017 0.000 0.745 39 L CB -1.494 40.573 42.059 0.012 0.000 0.892 39 L HN 0.433 nan 8.230 nan 0.000 0.431 40 E N -0.813 119.401 120.200 0.022 0.000 2.085 40 E HA -0.230 4.118 4.350 -0.004 0.000 0.194 40 E C 2.260 178.878 176.600 0.030 0.000 0.994 40 E CA 1.209 57.622 56.400 0.022 0.000 0.801 40 E CB -0.080 29.631 29.700 0.019 0.000 0.743 40 E HN 0.399 nan 8.360 nan 0.000 0.453 41 R N 0.103 120.629 120.500 0.042 0.000 2.115 41 R HA -0.043 4.295 4.340 -0.004 0.000 0.230 41 R C 2.064 178.395 176.300 0.051 0.000 1.111 41 R CA 1.087 57.222 56.100 0.058 0.000 0.976 41 R CB -0.077 30.279 30.300 0.094 0.000 0.870 41 R HN 0.077 nan 8.270 nan 0.000 0.445 42 A N -0.080 122.763 122.820 0.039 0.000 2.178 42 A HA 0.241 4.559 4.320 -0.004 0.000 0.211 42 A C 1.406 179.003 177.584 0.021 0.000 1.157 42 A CA 0.631 52.684 52.037 0.028 0.000 0.780 42 A CB 0.045 19.057 19.000 0.021 0.000 0.828 42 A HN 0.400 nan 8.150 nan 0.000 0.476 43 G N -1.124 107.689 108.800 0.021 0.000 2.160 43 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.244 43 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.244 43 G C 0.001 174.909 174.900 0.013 0.000 1.022 43 G CA 0.253 45.363 45.100 0.016 0.000 0.741 43 G HN 0.849 nan 8.290 nan 0.000 0.508 44 V N 0.454 120.376 119.914 0.013 0.000 2.435 44 V HA 0.800 4.918 4.120 -0.004 0.000 0.290 44 V C 0.817 176.917 176.094 0.009 0.000 1.030 44 V CA -0.403 61.903 62.300 0.010 0.000 0.881 44 V CB 1.573 33.401 31.823 0.009 0.000 0.983 44 V HN 1.057 nan 8.190 nan 0.000 0.445 45 A N 3.547 126.372 122.820 0.008 0.000 2.340 45 A HA 0.681 4.999 4.320 -0.004 0.000 0.268 45 A C 1.462 179.050 177.584 0.007 0.000 1.100 45 A CA 0.287 52.328 52.037 0.007 0.000 0.803 45 A CB 0.740 19.744 19.000 0.006 0.000 1.043 45 A HN 1.313 nan 8.150 nan 0.000 0.488 46 A N 1.921 124.745 122.820 0.006 0.000 1.978 46 A HA 0.058 4.375 4.320 -0.004 0.000 0.220 46 A C 2.110 179.697 177.584 0.006 0.000 1.170 46 A CA 2.121 54.161 52.037 0.006 0.000 0.636 46 A CB -1.078 17.925 19.000 0.006 0.000 0.810 46 A HN 1.453 nan 8.150 nan 0.000 0.448 47 G N -0.351 108.453 108.800 0.006 0.000 2.498 47 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.219 47 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.219 47 G C 1.225 176.129 174.900 0.007 0.000 1.119 47 G CA 0.864 45.968 45.100 0.006 0.000 0.766 47 G HN 0.730 nan 8.290 nan 0.000 0.552 48 E N -0.199 120.005 120.200 0.007 0.000 2.435 48 E HA 0.096 4.444 4.350 -0.004 0.000 0.195 48 E C 0.343 176.947 176.600 0.007 0.000 1.029 48 E CA -0.354 56.050 56.400 0.007 0.000 0.865 48 E CB 0.450 30.154 29.700 0.007 0.000 0.833 48 E HN 0.208 nan 8.360 nan 0.000 0.510 49 V N 2.311 122.229 119.914 0.007 0.000 2.637 49 V HA -0.048 4.070 4.120 -0.004 0.000 0.296 49 V C 0.786 176.886 176.094 0.011 0.000 1.046 49 V CA 0.442 62.745 62.300 0.006 0.000 1.066 49 V CB 1.092 32.916 31.823 0.002 0.000 0.968 49 V HN 0.178 nan 8.190 nan 0.000 0.483 50 N N 2.409 121.117 118.700 0.014 0.000 2.428 50 N HA 0.126 4.864 4.740 -0.004 0.000 0.181 50 N C 0.311 175.842 175.510 0.036 0.000 1.028 50 N CA 0.190 53.255 53.050 0.024 0.000 0.877 50 N CB 0.571 39.074 38.487 0.027 0.000 1.064 50 N HN 0.803 nan 8.380 nan 0.000 0.434 51 E N 0.036 120.255 120.200 0.031 0.000 2.366 51 E HA 0.405 4.753 4.350 -0.004 0.000 0.278 51 E C -1.837 174.751 176.600 -0.020 0.000 0.923 51 E CA -0.587 55.837 56.400 0.041 0.000 0.761 51 E CB 2.161 31.926 29.700 0.109 0.000 1.231 51 E HN -0.265 nan 8.360 nan 0.000 0.443 52 V N 4.679 124.560 119.914 -0.056 0.000 2.417 52 V HA 0.491 4.609 4.120 -0.004 0.000 0.291 52 V C -0.339 175.572 176.094 -0.304 0.000 1.024 52 V CA -0.514 61.706 62.300 -0.133 0.000 0.861 52 V CB 1.352 33.123 31.823 -0.087 0.000 0.985 52 V HN 0.548 nan 8.190 nan 0.000 0.436 53 I N 6.267 126.589 120.570 -0.414 0.000 2.439 53 I HA 0.489 4.657 4.170 -0.004 0.000 0.285 53 I C -0.937 174.889 176.117 -0.485 0.000 1.021 53 I CA -0.284 60.559 61.300 -0.761 0.000 1.091 53 I CB 1.633 39.066 38.000 -0.945 0.000 1.242 53 I HN 0.332 nan 8.210 nan 0.000 0.439 54 L N 5.697 126.678 121.223 -0.404 0.000 2.372 54 L HA 0.557 4.894 4.340 -0.004 0.000 0.274 54 L C 0.636 177.397 176.870 -0.181 0.000 0.988 54 L CA -0.637 54.064 54.840 -0.232 0.000 0.833 54 L CB 1.915 43.886 42.059 -0.147 0.000 1.236 54 L HN 0.666 nan 8.230 nan 0.000 0.410 55 G N 2.253 110.964 108.800 -0.148 0.000 2.432 55 G HA2 0.326 4.283 3.960 -0.004 0.000 0.239 55 G HA3 0.326 4.283 3.960 -0.004 0.000 0.239 55 G C -0.674 174.191 174.900 -0.058 0.000 1.291 55 G CA 0.108 45.155 45.100 -0.088 0.000 0.863 55 G HN 0.648 nan 8.290 nan 0.000 0.560 56 Q N 1.442 121.223 119.800 -0.032 0.000 2.429 56 Q HA 0.237 4.575 4.340 -0.004 0.000 0.247 56 Q C -0.534 175.462 176.000 -0.006 0.000 0.915 56 Q CA -0.732 55.059 55.803 -0.021 0.000 0.971 56 Q CB 1.739 30.466 28.738 -0.018 0.000 1.468 56 Q HN 0.301 nan 8.270 nan 0.000 0.439 57 V N 3.987 123.896 119.914 -0.007 0.000 2.992 57 V HA 0.105 4.223 4.120 -0.004 0.000 0.250 57 V C 0.650 176.742 176.094 -0.002 0.000 1.090 57 V CA 0.744 63.041 62.300 -0.004 0.000 1.101 57 V CB 0.277 32.094 31.823 -0.010 0.000 0.743 57 V HN 0.678 nan 8.190 nan 0.000 0.468 58 L N 2.232 123.455 121.223 0.001 0.000 2.732 58 L HA 0.327 4.665 4.340 -0.004 0.000 0.246 58 L C -1.877 175.002 176.870 0.014 0.000 1.407 58 L CA -0.608 54.235 54.840 0.006 0.000 0.861 58 L CB 1.258 43.322 42.059 0.008 0.000 1.161 58 L HN 0.153 nan 8.230 nan 0.000 0.510 59 P HA 0.106 nan 4.420 nan 0.000 0.261 59 P C 0.552 177.867 177.300 0.026 0.000 1.352 59 P CA 0.017 63.131 63.100 0.022 0.000 0.891 59 P CB 0.452 32.164 31.700 0.020 0.000 1.383 60 A N 0.625 123.459 122.820 0.024 0.000 2.520 60 A HA 0.427 4.745 4.320 -0.004 0.000 0.245 60 A C 1.588 179.192 177.584 0.034 0.000 1.072 60 A CA 0.812 52.865 52.037 0.027 0.000 0.761 60 A CB -1.060 17.955 19.000 0.025 0.000 1.004 60 A HN 0.374 nan 8.150 nan 0.000 0.499 61 G N 1.532 110.352 108.800 0.034 0.000 2.199 61 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.254 61 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.254 61 G C 0.781 175.705 174.900 0.040 0.000 0.982 61 G CA 0.869 45.991 45.100 0.037 0.000 0.632 61 G HN 0.916 nan 8.290 nan 0.000 0.529 62 E N 0.397 120.622 120.200 0.041 0.000 2.435 62 E HA 0.410 4.758 4.350 -0.004 0.000 0.195 62 E C 1.375 177.989 176.600 0.024 0.000 1.029 62 E CA 1.205 57.638 56.400 0.055 0.000 0.865 62 E CB -0.092 29.652 29.700 0.074 0.000 0.833 62 E HN 1.786 nan 8.360 nan 0.000 0.510 63 G N 0.529 109.334 108.800 0.008 0.000 2.603 63 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.686 63 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.686 63 G C -1.001 173.886 174.900 -0.022 0.000 1.286 63 G CA -0.576 44.516 45.100 -0.013 0.000 0.871 63 G HN 0.198 nan 8.290 nan 0.000 0.568 64 Q N 0.252 120.036 119.800 -0.026 0.000 2.263 64 Q HA 0.170 4.508 4.340 -0.004 0.000 0.289 64 Q C 1.055 177.039 176.000 -0.027 0.000 1.061 64 Q CA 0.806 56.598 55.803 -0.018 0.000 0.927 64 Q CB 0.159 28.886 28.738 -0.017 0.000 1.154 64 Q HN 0.953 nan 8.270 nan 0.000 0.378 65 N N 3.804 122.501 118.700 -0.005 0.000 2.652 65 N HA -0.172 4.566 4.740 -0.004 0.000 0.281 65 N C -2.347 173.150 175.510 -0.023 0.000 1.084 65 N CA 0.019 53.072 53.050 0.005 0.000 0.775 65 N CB -0.109 38.392 38.487 0.024 0.000 0.923 65 N HN 0.411 nan 8.380 nan 0.000 0.558 66 P HA -0.161 nan 4.420 nan 0.000 0.218 66 P C 1.166 178.453 177.300 -0.022 0.000 1.146 66 P CA 2.082 65.157 63.100 -0.041 0.000 0.813 66 P CB -0.041 31.671 31.700 0.020 0.000 0.778 67 A N -0.161 122.650 122.820 -0.014 0.000 1.908 67 A HA -0.249 4.068 4.320 -0.004 0.000 0.218 67 A C 2.402 179.973 177.584 -0.023 0.000 1.181 67 A CA 2.120 54.139 52.037 -0.029 0.000 0.627 67 A CB -1.060 17.907 19.000 -0.055 0.000 0.818 67 A HN 0.041 nan 8.150 nan 0.000 0.445 68 R N 0.059 120.550 120.500 -0.015 0.000 2.092 68 R HA -0.098 4.240 4.340 -0.004 0.000 0.231 68 R C 2.199 178.477 176.300 -0.038 0.000 1.119 68 R CA 2.044 58.136 56.100 -0.013 0.000 0.970 68 R CB -0.661 29.637 30.300 -0.002 0.000 0.864 68 R HN 0.696 nan 8.270 nan 0.000 0.440 69 Q N -0.476 119.270 119.800 -0.090 0.000 2.096 69 Q HA -0.108 4.230 4.340 -0.004 0.000 0.204 69 Q C 2.115 178.099 176.000 -0.025 0.000 0.982 69 Q CA 1.759 57.465 55.803 -0.162 0.000 0.850 69 Q CB -0.253 28.179 28.738 -0.510 0.000 0.901 69 Q HN 0.468 nan 8.270 nan 0.000 0.422 70 A N 1.206 124.049 122.820 0.038 0.000 1.898 70 A HA -0.084 4.234 4.320 -0.004 0.000 0.216 70 A C 2.327 179.939 177.584 0.047 0.000 1.181 70 A CA 1.530 53.627 52.037 0.101 0.000 0.620 70 A CB -0.770 18.274 19.000 0.073 0.000 0.819 70 A HN 0.390 nan 8.150 nan 0.000 0.442 71 A N -0.748 122.080 122.820 0.014 0.000 1.877 71 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 71 A C 2.217 179.809 177.584 0.012 0.000 1.186 71 A CA 1.932 53.972 52.037 0.005 0.000 0.620 71 A CB -0.494 18.503 19.000 -0.004 0.000 0.822 71 A HN 0.427 nan 8.150 nan 0.000 0.443 72 M N -0.711 118.895 119.600 0.010 0.000 2.117 72 M HA -0.125 4.353 4.480 -0.004 0.000 0.262 72 M C 2.124 178.436 176.300 0.020 0.000 1.065 72 M CA 1.962 57.267 55.300 0.010 0.000 1.114 72 M CB -0.972 31.627 32.600 -0.001 0.000 1.361 72 M HN 0.423 nan 8.290 nan 0.000 0.408 73 K N 1.017 121.440 120.400 0.039 0.000 2.103 73 K HA -0.042 4.276 4.320 -0.004 0.000 0.207 73 K C 1.665 178.286 176.600 0.036 0.000 1.048 73 K CA 1.781 58.100 56.287 0.053 0.000 0.930 73 K CB -0.491 32.074 32.500 0.108 0.000 0.716 73 K HN 0.251 nan 8.250 nan 0.000 0.444 74 A N -0.844 121.994 122.820 0.031 0.000 2.235 74 A HA 0.272 4.590 4.320 -0.004 0.000 0.208 74 A C 1.452 179.043 177.584 0.012 0.000 1.172 74 A CA 0.911 52.960 52.037 0.020 0.000 0.786 74 A CB -0.628 18.383 19.000 0.018 0.000 0.804 74 A HN 0.575 nan 8.150 nan 0.000 0.479 75 G N -1.631 107.176 108.800 0.012 0.000 2.176 75 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.253 75 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.253 75 G C 0.246 175.151 174.900 0.008 0.000 0.979 75 G CA 0.033 45.138 45.100 0.009 0.000 0.641 75 G HN 0.806 nan 8.290 nan 0.000 0.530 76 V N 3.404 123.323 119.914 0.008 0.000 2.644 76 V HA 0.233 4.351 4.120 -0.004 0.000 0.305 76 V C -0.640 175.458 176.094 0.008 0.000 1.053 76 V CA -0.183 62.121 62.300 0.007 0.000 1.186 76 V CB 0.556 32.382 31.823 0.005 0.000 0.895 76 V HN 0.354 nan 8.190 nan 0.000 0.490 77 P HA 0.034 nan 4.420 nan 0.000 0.269 77 P C 0.574 177.879 177.300 0.010 0.000 1.209 77 P CA -0.263 62.842 63.100 0.008 0.000 0.776 77 P CB 0.515 32.220 31.700 0.008 0.000 0.876 78 Q N 1.196 121.001 119.800 0.008 0.000 2.297 78 Q HA -0.212 4.126 4.340 -0.004 0.000 0.208 78 Q C 0.708 176.714 176.000 0.011 0.000 0.981 78 Q CA 1.724 57.532 55.803 0.009 0.000 0.876 78 Q CB -0.444 28.297 28.738 0.006 0.000 0.921 78 Q HN 0.396 nan 8.270 nan 0.000 0.446 79 E N 1.199 121.406 120.200 0.011 0.000 2.358 79 E HA 0.138 4.486 4.350 -0.004 0.000 0.195 79 E C 0.538 177.149 176.600 0.018 0.000 1.010 79 E CA 0.647 57.054 56.400 0.013 0.000 0.856 79 E CB 0.104 29.810 29.700 0.010 0.000 0.795 79 E HN 0.528 nan 8.360 nan 0.000 0.504 80 A N 0.684 123.516 122.820 0.020 0.000 2.292 80 A HA 0.481 4.799 4.320 -0.004 0.000 0.265 80 A C 0.650 178.257 177.584 0.038 0.000 1.133 80 A CA 0.087 52.140 52.037 0.027 0.000 0.807 80 A CB 0.184 19.198 19.000 0.023 0.000 1.102 80 A HN 0.192 nan 8.150 nan 0.000 0.502 81 T N -3.397 111.193 114.554 0.059 0.000 2.907 81 T HA 0.827 5.175 4.350 -0.004 0.000 0.290 81 T C -0.528 174.239 174.700 0.111 0.000 1.066 81 T CA -0.119 62.034 62.100 0.089 0.000 1.012 81 T CB 1.698 70.634 68.868 0.114 0.000 1.184 81 T HN 2.138 nan 8.240 nan 0.000 0.522 82 A N 0.886 123.798 122.820 0.153 0.000 2.604 82 A HA 0.803 5.121 4.320 -0.004 0.000 0.295 82 A C -1.851 175.884 177.584 0.251 0.000 1.067 82 A CA -1.078 51.029 52.037 0.117 0.000 0.683 82 A CB 1.405 20.420 19.000 0.024 0.000 1.281 82 A HN 1.230 nan 8.150 nan 0.000 0.407 83 W N 0.671 121.960 121.300 -0.019 0.000 3.248 83 W HA 0.692 5.352 4.660 -0.000 0.000 0.311 83 W C -0.346 176.162 176.519 -0.019 0.000 1.258 83 W CA -0.808 56.525 57.345 -0.019 0.000 1.191 83 W CB 0.932 30.380 29.460 -0.019 0.000 1.389 83 W HN 1.261 nan 8.180 nan 0.000 0.561 84 G N 1.528 110.440 108.800 0.187 0.000 2.434 84 G HA2 0.774 4.732 3.960 -0.004 0.000 0.330 84 G HA3 0.774 4.732 3.960 -0.004 0.000 0.330 84 G C -1.052 173.951 174.900 0.172 0.000 1.155 84 G CA -0.940 44.191 45.100 0.052 0.000 0.917 84 G HN 0.563 nan 8.290 nan 0.000 0.493 85 M N -0.381 119.254 119.600 0.059 0.000 2.618 85 M HA 0.671 5.149 4.480 -0.004 0.000 0.281 85 M C -1.273 175.059 176.300 0.055 0.000 1.267 85 M CA -1.340 54.039 55.300 0.132 0.000 0.845 85 M CB 2.220 34.956 32.600 0.227 0.000 1.732 85 M HN 0.336 nan 8.290 nan 0.000 0.461 86 N N 0.649 119.388 118.700 0.065 0.000 2.558 86 N HA 0.325 5.063 4.740 -0.004 0.000 0.285 86 N C -1.886 173.651 175.510 0.046 0.000 1.112 86 N CA -0.098 52.976 53.050 0.039 0.000 0.857 86 N CB 1.593 40.099 38.487 0.032 0.000 1.376 86 N HN 0.905 nan 8.380 nan 0.000 0.526 87 Q N 5.451 125.275 119.800 0.039 0.000 2.324 87 Q HA 0.345 4.683 4.340 -0.004 0.000 0.373 87 Q C 0.273 176.297 176.000 0.040 0.000 0.909 87 Q CA -0.357 55.475 55.803 0.050 0.000 1.135 87 Q CB -0.048 28.728 28.738 0.062 0.000 1.313 87 Q HN 0.783 nan 8.270 nan 0.000 0.417 88 L N -1.867 119.373 121.223 0.028 0.000 6.032 88 L HA -0.521 3.817 4.340 -0.004 0.000 0.053 88 L C 1.281 178.159 176.870 0.014 0.000 2.286 88 L CA 1.423 56.273 54.840 0.018 0.000 1.682 88 L CB -1.501 40.573 42.059 0.024 0.000 2.737 88 L HN 0.443 nan 8.230 nan 0.000 0.986 89 C N 0.542 119.853 119.300 0.018 0.000 2.449 89 C HA 0.000 4.458 4.460 -0.004 0.000 0.283 89 C C 2.288 177.290 174.990 0.021 0.000 1.453 89 C CA 0.709 59.734 59.018 0.013 0.000 1.779 89 C CB -1.629 26.121 27.740 0.017 0.000 1.779 89 C HN 0.806 nan 8.230 nan 0.000 0.546 90 G N -0.122 108.698 108.800 0.034 0.000 2.813 90 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.209 90 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.209 90 G C 1.591 176.504 174.900 0.021 0.000 1.150 90 G CA 0.606 45.731 45.100 0.042 0.000 0.785 90 G HN 0.513 nan 8.290 nan 0.000 0.535 91 S N 0.892 116.596 115.700 0.006 0.000 2.359 91 S HA -0.124 4.344 4.470 -0.004 0.000 0.223 91 S C 2.523 177.098 174.600 -0.042 0.000 1.039 91 S CA 1.431 59.622 58.200 -0.015 0.000 1.042 91 S CB -0.545 62.645 63.200 -0.018 0.000 0.915 91 S HN 0.489 nan 8.310 nan 0.000 0.439 92 G N 0.765 109.542 108.800 -0.039 0.000 2.443 92 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.219 92 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.219 92 G C 1.354 176.221 174.900 -0.054 0.000 1.131 92 G CA 0.553 45.621 45.100 -0.053 0.000 0.775 92 G HN 0.379 nan 8.290 nan 0.000 0.547 93 L N 0.243 121.448 121.223 -0.031 0.000 2.127 93 L HA 0.298 4.636 4.340 -0.004 0.000 0.203 93 L C 2.673 179.501 176.870 -0.070 0.000 1.080 93 L CA 1.363 56.186 54.840 -0.027 0.000 0.768 93 L CB -0.474 41.597 42.059 0.019 0.000 0.924 93 L HN 0.147 nan 8.230 nan 0.000 0.444 94 R N 0.263 120.724 120.500 -0.066 0.000 2.105 94 R HA -0.099 4.239 4.340 -0.004 0.000 0.239 94 R C 2.144 178.326 176.300 -0.196 0.000 1.135 94 R CA 1.678 57.699 56.100 -0.131 0.000 0.967 94 R CB -0.869 29.399 30.300 -0.053 0.000 0.861 94 R HN 0.451 nan 8.270 nan 0.000 0.442 95 A N -0.343 122.380 122.820 -0.162 0.000 1.908 95 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 95 A C 2.314 179.771 177.584 -0.213 0.000 1.181 95 A CA 1.855 53.763 52.037 -0.214 0.000 0.627 95 A CB -0.728 18.135 19.000 -0.228 0.000 0.818 95 A HN 0.195 nan 8.150 nan 0.000 0.445 96 V N -0.234 119.574 119.914 -0.176 0.000 2.343 96 V HA -0.251 3.867 4.120 -0.004 0.000 0.247 96 V C 3.048 179.014 176.094 -0.213 0.000 1.051 96 V CA 1.937 64.143 62.300 -0.157 0.000 1.036 96 V CB -1.293 30.466 31.823 -0.106 0.000 0.654 96 V HN 0.632 nan 8.190 nan 0.000 0.451 97 A N -0.089 122.533 122.820 -0.329 0.000 1.877 97 A HA -0.175 4.143 4.320 -0.004 0.000 0.216 97 A C 2.214 179.504 177.584 -0.490 0.000 1.186 97 A CA 1.895 53.574 52.037 -0.596 0.000 0.620 97 A CB -0.620 17.647 19.000 -1.222 0.000 0.822 97 A HN 0.495 nan 8.150 nan 0.000 0.443 98 L N -0.602 120.403 121.223 -0.364 0.000 2.079 98 L HA -0.164 4.173 4.340 -0.004 0.000 0.210 98 L C 2.779 179.609 176.870 -0.067 0.000 1.081 98 L CA 1.137 55.888 54.840 -0.149 0.000 0.752 98 L CB -0.691 41.375 42.059 0.012 0.000 0.896 98 L HN 0.508 nan 8.230 nan 0.000 0.433 99 G N -0.685 108.047 108.800 -0.112 0.000 2.402 99 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.216 99 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.216 99 G C 1.604 176.473 174.900 -0.051 0.000 1.162 99 G CA 0.574 45.633 45.100 -0.068 0.000 0.777 99 G HN 0.194 nan 8.290 nan 0.000 0.539 100 M N 0.592 120.139 119.600 -0.089 0.000 2.149 100 M HA -0.109 4.369 4.480 -0.004 0.000 0.261 100 M C 2.396 178.678 176.300 -0.029 0.000 1.064 100 M CA 1.677 56.941 55.300 -0.060 0.000 1.102 100 M CB -0.672 31.879 32.600 -0.082 0.000 1.369 100 M HN 0.330 nan 8.290 nan 0.000 0.408 101 Q N -0.313 119.462 119.800 -0.043 0.000 2.167 101 Q HA -0.182 4.156 4.340 -0.004 0.000 0.202 101 Q C 2.014 178.029 176.000 0.025 0.000 0.970 101 Q CA 1.217 57.023 55.803 0.005 0.000 0.855 101 Q CB -0.111 28.631 28.738 0.007 0.000 0.911 101 Q HN 0.570 nan 8.270 nan 0.000 0.438 102 Q N 0.499 120.319 119.800 0.032 0.000 2.096 102 Q HA -0.136 4.202 4.340 -0.004 0.000 0.204 102 Q C 2.061 178.079 176.000 0.030 0.000 0.982 102 Q CA 1.329 57.159 55.803 0.046 0.000 0.850 102 Q CB -0.263 28.517 28.738 0.071 0.000 0.901 102 Q HN 0.480 nan 8.270 nan 0.000 0.422 103 I N 0.427 121.009 120.570 0.020 0.000 2.286 103 I HA -0.184 3.983 4.170 -0.004 0.000 0.245 103 I C 2.304 178.433 176.117 0.019 0.000 1.104 103 I CA 0.896 62.206 61.300 0.016 0.000 1.397 103 I CB -0.448 37.557 38.000 0.009 0.000 1.072 103 I HN 0.047 nan 8.210 nan 0.000 0.417 104 A N 0.811 123.644 122.820 0.022 0.000 1.940 104 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 104 A C 2.319 179.920 177.584 0.028 0.000 1.176 104 A CA 2.362 54.416 52.037 0.028 0.000 0.631 104 A CB -1.141 17.882 19.000 0.039 0.000 0.814 104 A HN 0.529 nan 8.150 nan 0.000 0.446 105 T N -4.380 110.191 114.554 0.028 0.000 3.129 105 T HA 0.397 4.745 4.350 -0.004 0.000 0.251 105 T C 1.320 176.032 174.700 0.019 0.000 1.117 105 T CA 1.021 63.135 62.100 0.024 0.000 1.034 105 T CB -0.043 68.840 68.868 0.025 0.000 0.968 105 T HN 1.713 nan 8.240 nan 0.000 0.526 106 G N 1.612 110.424 108.800 0.019 0.000 2.143 106 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.248 106 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.248 106 G C 0.422 175.332 174.900 0.016 0.000 0.991 106 G CA 0.274 45.384 45.100 0.016 0.000 0.689 106 G HN 0.546 nan 8.290 nan 0.000 0.522 107 D N 0.108 120.520 120.400 0.019 0.000 2.348 107 D HA 0.448 5.086 4.640 -0.004 0.000 0.211 107 D C 1.325 177.640 176.300 0.025 0.000 0.998 107 D CA 1.361 55.373 54.000 0.020 0.000 0.873 107 D CB 0.520 41.332 40.800 0.020 0.000 0.925 107 D HN 0.996 nan 8.370 nan 0.000 0.524 108 A N -0.808 122.028 122.820 0.027 0.000 2.609 108 A HA 0.560 4.878 4.320 -0.004 0.000 0.291 108 A C 0.328 177.924 177.584 0.020 0.000 1.096 108 A CA -0.430 51.623 52.037 0.027 0.000 0.684 108 A CB 1.509 20.532 19.000 0.039 0.000 1.282 108 A HN -0.119 nan 8.150 nan 0.000 0.412 109 S N -0.385 115.325 115.700 0.016 0.000 2.545 109 S HA 0.361 4.829 4.470 -0.004 0.000 0.232 109 S C 0.246 174.851 174.600 0.009 0.000 1.070 109 S CA 0.466 58.673 58.200 0.012 0.000 0.923 109 S CB 0.168 63.374 63.200 0.011 0.000 0.806 109 S HN 0.554 nan 8.310 nan 0.000 0.506 110 I N 2.809 123.384 120.570 0.009 0.000 2.478 110 I HA 0.454 4.622 4.170 -0.004 0.000 0.287 110 I C -1.342 174.775 176.117 0.000 0.000 1.042 110 I CA -0.324 60.978 61.300 0.003 0.000 1.067 110 I CB 1.762 39.765 38.000 0.004 0.000 1.233 110 I HN 0.076 nan 8.210 nan 0.000 0.431 111 I N 6.321 126.885 120.570 -0.009 0.000 2.509 111 I HA 0.443 4.611 4.170 -0.004 0.000 0.293 111 I C -0.142 175.953 176.117 -0.038 0.000 1.020 111 I CA -0.861 60.426 61.300 -0.022 0.000 1.088 111 I CB 2.521 40.505 38.000 -0.027 0.000 1.267 111 I HN 0.103 nan 8.210 nan 0.000 0.430 112 V N 4.798 124.682 119.914 -0.051 0.000 2.398 112 V HA 0.810 4.928 4.120 -0.004 0.000 0.286 112 V C 0.197 176.230 176.094 -0.103 0.000 1.026 112 V CA -0.440 61.824 62.300 -0.059 0.000 0.868 112 V CB 1.518 33.314 31.823 -0.045 0.000 0.982 112 V HN 0.906 nan 8.190 nan 0.000 0.443 113 A N 3.367 126.125 122.820 -0.104 0.000 2.475 113 A HA 1.041 5.359 4.320 -0.004 0.000 0.301 113 A C 0.059 177.572 177.584 -0.118 0.000 1.059 113 A CA 0.143 52.091 52.037 -0.147 0.000 0.710 113 A CB 2.119 21.023 19.000 -0.160 0.000 1.288 113 A HN 1.438 nan 8.150 nan 0.000 0.408 114 G N -0.434 108.283 108.800 -0.137 0.000 2.512 114 G HA2 0.667 4.625 3.960 -0.004 0.000 0.181 114 G HA3 0.667 4.625 3.960 -0.004 0.000 0.181 114 G C -0.211 174.625 174.900 -0.108 0.000 1.173 114 G CA 0.489 45.529 45.100 -0.100 0.000 0.988 114 G HN 2.014 nan 8.290 nan 0.000 0.485 115 G N -0.688 108.063 108.800 -0.081 0.000 2.684 115 G HA2 0.786 4.744 3.960 -0.004 0.000 0.290 115 G HA3 0.786 4.744 3.960 -0.004 0.000 0.290 115 G C -0.737 174.122 174.900 -0.068 0.000 1.425 115 G CA 0.039 45.093 45.100 -0.077 0.000 0.822 115 G HN 1.547 nan 8.290 nan 0.000 0.482 116 M N -0.521 119.040 119.600 -0.064 0.000 2.465 116 M HA 0.905 5.383 4.480 -0.004 0.000 0.284 116 M C -1.786 174.480 176.300 -0.056 0.000 1.212 116 M CA -0.935 54.323 55.300 -0.070 0.000 0.910 116 M CB 2.789 35.346 32.600 -0.072 0.000 1.725 116 M HN 0.474 nan 8.290 nan 0.000 0.477 117 E N 0.782 120.945 120.200 -0.062 0.000 2.354 117 E HA 0.501 4.849 4.350 -0.004 0.000 0.283 117 E C -1.960 174.618 176.600 -0.036 0.000 0.938 117 E CA -0.206 56.171 56.400 -0.038 0.000 0.777 117 E CB 2.546 32.230 29.700 -0.027 0.000 1.222 117 E HN 0.722 nan 8.360 nan 0.000 0.423 118 S N 4.933 120.624 115.700 -0.015 0.000 2.577 118 S HA 0.297 4.765 4.470 -0.004 0.000 0.294 118 S C 0.649 175.280 174.600 0.051 0.000 1.161 118 S CA -0.380 57.824 58.200 0.006 0.000 1.143 118 S CB 0.139 63.329 63.200 -0.017 0.000 0.991 118 S HN 0.700 nan 8.310 nan 0.000 0.475 119 M N 2.245 121.901 119.600 0.093 0.000 2.200 119 M HA -0.042 4.436 4.480 -0.004 0.000 0.265 119 M C 2.306 178.768 176.300 0.270 0.000 1.066 119 M CA 1.098 56.499 55.300 0.168 0.000 1.127 119 M CB -0.461 32.234 32.600 0.158 0.000 1.379 119 M HN 0.570 nan 8.290 nan 0.000 0.420 120 S N 0.520 116.331 115.700 0.185 0.000 2.365 120 S HA -0.110 4.357 4.470 -0.004 0.000 0.225 120 S C 1.773 176.365 174.600 -0.013 0.000 1.039 120 S CA 1.267 59.439 58.200 -0.048 0.000 1.033 120 S CB -0.180 62.947 63.200 -0.122 0.000 0.887 120 S HN 0.431 nan 8.310 nan 0.000 0.447 121 M N 0.890 120.504 119.600 0.023 0.000 2.618 121 M HA 0.235 4.713 4.480 -0.004 0.000 0.240 121 M C 0.814 177.143 176.300 0.049 0.000 1.123 121 M CA -0.048 55.267 55.300 0.026 0.000 1.060 121 M CB -1.464 31.147 32.600 0.018 0.000 1.535 121 M HN 0.172 nan 8.290 nan 0.000 0.507 122 A N 3.399 126.259 122.820 0.068 0.000 2.520 122 A HA 0.356 4.674 4.320 -0.004 0.000 0.245 122 A C -1.964 175.659 177.584 0.065 0.000 1.072 122 A CA -0.724 51.349 52.037 0.059 0.000 0.761 122 A CB -0.582 18.452 19.000 0.057 0.000 1.004 122 A HN 0.162 nan 8.150 nan 0.000 0.499 123 P HA 0.424 nan 4.420 nan 0.000 0.284 123 P C -0.906 176.435 177.300 0.069 0.000 1.287 123 P CA -0.421 62.740 63.100 0.102 0.000 0.824 123 P CB 0.852 32.605 31.700 0.089 0.000 1.180 124 H N -1.162 117.943 119.070 0.059 0.000 2.482 124 H HA 0.483 5.037 4.556 -0.003 0.000 0.344 124 H C 0.302 175.671 175.328 0.070 0.000 1.151 124 H CA 0.177 56.264 56.048 0.066 0.000 1.300 124 H CB 0.560 30.360 29.762 0.064 0.000 1.494 124 H HN 0.642 nan 8.280 nan 0.000 0.542 125 C N 0.639 120.043 119.300 0.174 0.000 3.291 125 C HA 0.991 5.449 4.460 -0.004 0.000 0.316 125 C C -1.021 174.061 174.990 0.152 0.000 1.391 125 C CA -0.525 58.574 59.018 0.136 0.000 1.394 125 C CB 0.791 28.582 27.740 0.085 0.000 1.744 125 C HN 1.037 nan 8.230 nan 0.000 0.461 126 A N 0.284 123.183 122.820 0.131 0.000 2.577 126 A HA 0.633 4.950 4.320 -0.004 0.000 0.297 126 A C -1.249 176.383 177.584 0.080 0.000 1.060 126 A CA -0.239 51.872 52.037 0.124 0.000 0.697 126 A CB 0.617 19.721 19.000 0.173 0.000 1.281 126 A HN 1.392 nan 8.150 nan 0.000 0.402 127 H N 3.208 122.261 119.070 -0.027 0.000 2.934 127 H HA 0.456 5.011 4.556 -0.002 0.000 0.273 127 H C -0.620 174.641 175.328 -0.112 0.000 1.121 127 H CA 0.046 56.062 56.048 -0.053 0.000 1.451 127 H CB 0.508 30.247 29.762 -0.039 0.000 1.469 127 H HN 0.534 nan 8.280 nan 0.000 0.476 128 L N 5.042 126.001 121.223 -0.439 0.000 2.959 128 L HA 0.217 4.555 4.340 -0.004 0.000 0.259 128 L C 2.148 178.761 176.870 -0.428 0.000 1.185 128 L CA -0.092 54.479 54.840 -0.447 0.000 0.998 128 L CB 0.232 42.104 42.059 -0.312 0.000 1.337 128 L HN 0.544 nan 8.230 nan 0.000 0.555 129 R N 0.263 120.416 120.500 -0.578 0.000 2.093 129 R HA 0.006 4.344 4.340 -0.004 0.000 0.224 129 R C 2.230 178.377 176.300 -0.255 0.000 1.101 129 R CA 1.155 57.070 56.100 -0.307 0.000 0.979 129 R CB -0.237 29.989 30.300 -0.123 0.000 0.877 129 R HN 0.385 nan 8.270 nan 0.000 0.441 130 G N 0.439 109.021 108.800 -0.362 0.000 2.575 130 G HA2 0.139 4.097 3.960 -0.004 0.000 0.215 130 G HA3 0.139 4.097 3.960 -0.004 0.000 0.215 130 G C 0.442 175.252 174.900 -0.150 0.000 1.262 130 G CA 0.797 45.803 45.100 -0.157 0.000 0.807 130 G HN 0.602 nan 8.290 nan 0.000 0.567 131 G N -2.900 105.784 108.800 -0.193 0.000 2.348 131 G HA2 0.416 4.374 3.960 -0.004 0.000 0.606 131 G HA3 0.416 4.374 3.960 -0.004 0.000 0.606 131 G C -1.410 173.411 174.900 -0.132 0.000 1.466 131 G CA -0.298 44.706 45.100 -0.161 0.000 0.950 131 G HN 1.163 nan 8.290 nan 0.000 0.657 132 V N 1.933 121.773 119.914 -0.124 0.000 2.595 132 V HA 0.357 4.474 4.120 -0.004 0.000 0.269 132 V C 0.784 176.874 176.094 -0.006 0.000 0.982 132 V CA -0.542 61.725 62.300 -0.056 0.000 0.873 132 V CB 1.272 33.061 31.823 -0.056 0.000 1.051 132 V HN 0.990 nan 8.190 nan 0.000 0.466 133 K N 3.126 123.526 120.400 0.000 0.000 2.525 133 K HA 0.234 4.552 4.320 -0.004 0.000 0.192 133 K C 0.105 176.722 176.600 0.029 0.000 1.029 133 K CA 0.335 56.628 56.287 0.010 0.000 1.029 133 K CB 0.840 33.341 32.500 0.001 0.000 0.814 133 K HN 0.703 nan 8.250 nan 0.000 0.503 134 M N -0.862 118.765 119.600 0.045 0.000 2.366 134 M HA 0.338 4.815 4.480 -0.004 0.000 0.287 134 M C -1.446 174.892 176.300 0.064 0.000 1.083 134 M CA 0.517 55.847 55.300 0.050 0.000 0.934 134 M CB 1.747 34.367 32.600 0.032 0.000 1.852 134 M HN 0.342 nan 8.290 nan 0.000 0.502 135 G N 2.908 111.747 108.800 0.065 0.000 2.662 135 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.686 135 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.686 135 G C -1.471 173.484 174.900 0.091 0.000 1.271 135 G CA -0.436 44.701 45.100 0.062 0.000 0.816 135 G HN 0.870 nan 8.290 nan 0.000 0.608 136 D N -0.258 120.164 120.400 0.038 0.000 2.368 136 D HA 0.550 5.188 4.640 -0.004 0.000 0.240 136 D C 0.644 176.990 176.300 0.076 0.000 1.169 136 D CA 1.127 55.108 54.000 -0.032 0.000 0.906 136 D CB 0.552 41.305 40.800 -0.079 0.000 1.187 136 D HN 0.653 nan 8.370 nan 0.000 0.435 137 F N -2.379 117.580 119.950 0.015 0.000 2.620 137 F HA 0.529 5.054 4.527 -0.003 0.000 0.320 137 F C -0.196 175.622 175.800 0.030 0.000 1.069 137 F CA -1.445 56.568 58.000 0.021 0.000 0.953 137 F CB 1.194 40.204 39.000 0.017 0.000 1.322 137 F HN -0.142 nan 8.300 nan 0.000 0.479 138 K N 2.367 122.915 120.400 0.246 0.000 2.258 138 K HA 0.358 4.676 4.320 -0.004 0.000 0.284 138 K C -0.688 176.055 176.600 0.239 0.000 1.051 138 K CA -0.551 55.830 56.287 0.156 0.000 0.923 138 K CB 0.819 33.400 32.500 0.135 0.000 1.046 138 K HN 0.520 nan 8.250 nan 0.000 0.474 139 M N 4.598 124.293 119.600 0.158 0.000 2.108 139 M HA 0.273 4.751 4.480 -0.004 0.000 0.354 139 M C -0.242 176.203 176.300 0.242 0.000 1.229 139 M CA -0.522 54.909 55.300 0.218 0.000 1.081 139 M CB 0.703 33.403 32.600 0.167 0.000 1.606 139 M HN 0.351 nan 8.290 nan 0.000 0.467 140 I N 2.875 123.561 120.570 0.193 0.000 2.331 140 I HA 0.124 4.292 4.170 -0.004 0.000 0.292 140 I C 0.359 176.453 176.117 -0.038 0.000 0.998 140 I CA -0.515 60.844 61.300 0.099 0.000 1.267 140 I CB 1.069 39.110 38.000 0.069 0.000 1.386 140 I HN 0.516 nan 8.210 nan 0.000 0.476 141 D N 5.237 125.524 120.400 -0.189 0.000 2.342 141 D HA -0.020 4.618 4.640 -0.004 0.000 0.260 141 D C 1.488 177.659 176.300 -0.214 0.000 1.278 141 D CA 0.104 53.795 54.000 -0.515 0.000 0.910 141 D CB 1.053 41.640 40.800 -0.354 0.000 1.079 141 D HN 0.705 nan 8.370 nan 0.000 0.496 142 T N 1.409 115.858 114.554 -0.174 0.000 2.833 142 T HA -0.236 4.112 4.350 -0.004 0.000 0.269 142 T C 2.006 176.672 174.700 -0.057 0.000 1.054 142 T CA 0.814 62.870 62.100 -0.073 0.000 1.135 142 T CB -0.191 68.657 68.868 -0.034 0.000 0.869 142 T HN 0.489 nan 8.240 nan 0.000 0.466 143 M N 0.314 119.881 119.600 -0.056 0.000 2.080 143 M HA -0.055 4.423 4.480 -0.004 0.000 0.260 143 M C 1.866 178.141 176.300 -0.043 0.000 1.068 143 M CA 1.770 57.053 55.300 -0.028 0.000 1.109 143 M CB -0.232 32.376 32.600 0.013 0.000 1.342 143 M HN 0.185 nan 8.290 nan 0.000 0.405 144 I N 0.496 121.043 120.570 -0.040 0.000 2.202 144 I HA -0.224 3.943 4.170 -0.004 0.000 0.242 144 I C 2.375 178.465 176.117 -0.045 0.000 1.091 144 I CA 1.435 62.722 61.300 -0.021 0.000 1.368 144 I CB -1.501 36.519 38.000 0.032 0.000 1.058 144 I HN 0.308 nan 8.210 nan 0.000 0.410 145 K N 1.344 121.720 120.400 -0.041 0.000 2.025 145 K HA -0.141 4.177 4.320 -0.004 0.000 0.207 145 K C 1.469 178.034 176.600 -0.059 0.000 1.049 145 K CA 1.693 57.955 56.287 -0.042 0.000 0.933 145 K CB -0.108 32.373 32.500 -0.031 0.000 0.714 145 K HN 0.179 nan 8.250 nan 0.000 0.438 146 D N -1.551 118.817 120.400 -0.053 0.000 2.366 146 D HA 0.109 4.747 4.640 -0.004 0.000 0.205 146 D C 1.479 177.748 176.300 -0.052 0.000 1.022 146 D CA 0.930 54.899 54.000 -0.051 0.000 0.868 146 D CB 0.565 41.343 40.800 -0.036 0.000 0.953 146 D HN 0.415 nan 8.370 nan 0.000 0.514 147 G N -0.081 108.685 108.800 -0.058 0.000 2.641 147 G HA2 0.104 4.062 3.960 -0.004 0.000 0.207 147 G HA3 0.104 4.062 3.960 -0.004 0.000 0.207 147 G C 1.287 176.133 174.900 -0.089 0.000 1.137 147 G CA -0.020 45.044 45.100 -0.059 0.000 0.824 147 G HN 0.192 nan 8.290 nan 0.000 0.547 148 L N 0.686 121.825 121.223 -0.139 0.000 3.086 148 L HA 0.300 4.638 4.340 -0.004 0.000 0.274 148 L C -0.055 176.607 176.870 -0.347 0.000 1.184 148 L CA 0.055 54.727 54.840 -0.280 0.000 1.002 148 L CB 1.286 43.114 42.059 -0.385 0.000 1.383 148 L HN -0.068 nan 8.230 nan 0.000 0.582 149 T N -0.186 114.264 114.554 -0.173 0.000 2.794 149 T HA 0.183 4.531 4.350 -0.004 0.000 0.280 149 T C -0.603 174.053 174.700 -0.073 0.000 0.987 149 T CA -0.341 61.700 62.100 -0.099 0.000 0.993 149 T CB 2.118 70.957 68.868 -0.049 0.000 0.939 149 T HN -0.025 nan 8.240 nan 0.000 0.449 150 D N 1.842 122.232 120.400 -0.016 0.000 2.425 150 D HA 0.350 4.988 4.640 -0.004 0.000 0.247 150 D C 1.059 177.259 176.300 -0.168 0.000 1.147 150 D CA -0.203 53.777 54.000 -0.032 0.000 0.879 150 D CB 0.729 41.583 40.800 0.090 0.000 1.179 150 D HN 0.544 nan 8.370 nan 0.000 0.456 151 A N 3.282 125.886 122.820 -0.359 0.000 2.119 151 A HA -0.027 4.291 4.320 -0.004 0.000 0.216 151 A C 1.317 178.513 177.584 -0.645 0.000 1.152 151 A CA 0.689 52.399 52.037 -0.544 0.000 0.708 151 A CB -0.431 18.148 19.000 -0.702 0.000 0.805 151 A HN 0.633 nan 8.150 nan 0.000 0.460 152 F N -2.615 117.249 119.950 -0.144 0.000 2.274 152 F HA 0.126 4.649 4.527 -0.007 0.000 0.288 152 F C 1.824 177.301 175.800 -0.539 0.000 1.069 152 F CA 0.747 58.560 58.000 -0.312 0.000 1.343 152 F CB -0.572 38.244 39.000 -0.307 0.000 1.089 152 F HN 0.211 nan 8.300 nan 0.000 0.517 153 Y N -0.492 119.699 120.300 -0.181 0.000 2.497 153 Y HA 0.363 4.912 4.550 -0.003 0.000 0.265 153 Y C 2.069 177.681 175.900 -0.481 0.000 1.111 153 Y CA 0.385 58.205 58.100 -0.468 0.000 1.288 153 Y CB 0.073 37.917 38.460 -1.027 0.000 1.082 153 Y HN 0.177 nan 8.280 nan 0.000 0.536 154 G N -0.345 108.312 108.800 -0.238 0.000 2.199 154 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.254 154 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.254 154 G C -0.053 174.854 174.900 0.012 0.000 0.982 154 G CA 0.344 45.382 45.100 -0.104 0.000 0.632 154 G HN 0.379 nan 8.290 nan 0.000 0.529 155 Y N 0.062 120.426 120.300 0.107 0.000 2.519 155 Y HA 0.820 5.368 4.550 -0.002 0.000 0.324 155 Y C 0.552 176.495 175.900 0.072 0.000 1.214 155 Y CA -2.883 55.275 58.100 0.097 0.000 1.260 155 Y CB 0.242 38.755 38.460 0.087 0.000 1.311 155 Y HN 0.257 nan 8.280 nan 0.000 0.505 156 H N 2.426 121.631 119.070 0.226 0.000 2.771 156 H HA 0.077 4.631 4.556 -0.003 0.000 0.364 156 H C 1.133 176.417 175.328 -0.074 0.000 1.133 156 H CA 0.074 56.156 56.048 0.057 0.000 1.423 156 H CB 1.092 30.870 29.762 0.027 0.000 1.425 156 H HN 0.807 nan 8.280 nan 0.000 0.606 157 M N 3.244 122.778 119.600 -0.109 0.000 2.146 157 M HA -0.154 4.324 4.480 -0.004 0.000 0.256 157 M C 2.308 178.386 176.300 -0.370 0.000 1.075 157 M CA 1.648 56.920 55.300 -0.046 0.000 1.082 157 M CB -1.668 30.998 32.600 0.111 0.000 1.355 157 M HN 0.804 nan 8.290 nan 0.000 0.402 158 G N -1.043 107.435 108.800 -0.538 0.000 2.448 158 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.219 158 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.219 158 G C 1.556 175.783 174.900 -1.122 0.000 1.127 158 G CA 1.418 45.495 45.100 -1.706 0.000 0.766 158 G HN 0.436 nan 8.290 nan 0.000 0.552 159 T N 0.922 115.041 114.554 -0.726 0.000 2.821 159 T HA -0.138 4.210 4.350 -0.004 0.000 0.267 159 T C 2.843 177.178 174.700 -0.607 0.000 1.046 159 T CA 2.042 63.772 62.100 -0.617 0.000 1.139 159 T CB -0.493 67.892 68.868 -0.806 0.000 0.871 159 T HN 0.591 nan 8.240 nan 0.000 0.454 160 T N 1.021 115.286 114.554 -0.481 0.000 2.788 160 T HA -0.001 4.346 4.350 -0.004 0.000 0.268 160 T C 2.233 176.724 174.700 -0.349 0.000 1.044 160 T CA 1.198 63.113 62.100 -0.308 0.000 1.139 160 T CB -0.545 68.252 68.868 -0.118 0.000 0.867 160 T HN 0.301 nan 8.240 nan 0.000 0.454 161 A N 1.841 124.319 122.820 -0.569 0.000 1.940 161 A HA -0.106 4.212 4.320 -0.004 0.000 0.219 161 A C 2.465 179.859 177.584 -0.318 0.000 1.176 161 A CA 1.575 53.290 52.037 -0.536 0.000 0.631 161 A CB -0.571 17.805 19.000 -1.040 0.000 0.814 161 A HN 0.528 nan 8.150 nan 0.000 0.446 162 E N 0.387 120.396 120.200 -0.317 0.000 2.077 162 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 162 E C 1.731 178.242 176.600 -0.148 0.000 0.989 162 E CA 1.078 57.366 56.400 -0.188 0.000 0.800 162 E CB -0.455 29.138 29.700 -0.179 0.000 0.746 162 E HN 0.576 nan 8.360 nan 0.000 0.452 163 N N 0.661 119.245 118.700 -0.193 0.000 2.104 163 N HA -0.131 4.607 4.740 -0.004 0.000 0.190 163 N C 2.024 177.507 175.510 -0.044 0.000 1.024 163 N CA 0.867 53.840 53.050 -0.129 0.000 0.853 163 N CB -0.471 37.920 38.487 -0.159 0.000 1.008 163 N HN 0.008 nan 8.380 nan 0.000 0.424 164 V N 1.392 121.277 119.914 -0.049 0.000 2.358 164 V HA -0.142 3.976 4.120 -0.004 0.000 0.246 164 V C 2.377 178.525 176.094 0.088 0.000 1.047 164 V CA 1.604 63.930 62.300 0.043 0.000 1.035 164 V CB -0.918 30.866 31.823 -0.064 0.000 0.658 164 V HN 0.291 nan 8.190 nan 0.000 0.452 165 A N -0.139 122.681 122.820 0.000 0.000 1.883 165 A HA -0.272 4.045 4.320 -0.004 0.000 0.217 165 A C 2.295 179.912 177.584 0.056 0.000 1.186 165 A CA 2.140 54.190 52.037 0.022 0.000 0.624 165 A CB -0.464 18.526 19.000 -0.018 0.000 0.822 165 A HN 0.531 nan 8.150 nan 0.000 0.444 166 K N -1.018 119.396 120.400 0.024 0.000 2.097 166 K HA -0.178 4.140 4.320 -0.004 0.000 0.206 166 K C 2.387 179.007 176.600 0.033 0.000 1.049 166 K CA 1.553 57.850 56.287 0.016 0.000 0.933 166 K CB -0.139 32.353 32.500 -0.013 0.000 0.717 166 K HN 0.677 nan 8.250 nan 0.000 0.442 167 Q N -0.662 119.179 119.800 0.068 0.000 2.123 167 Q HA -0.135 4.203 4.340 -0.004 0.000 0.199 167 Q C 0.830 176.826 176.000 -0.008 0.000 0.966 167 Q CA 1.195 57.020 55.803 0.037 0.000 0.845 167 Q CB 0.159 28.952 28.738 0.092 0.000 0.907 167 Q HN 0.351 nan 8.270 nan 0.000 0.439 168 W N 1.064 122.340 121.300 -0.040 0.000 3.316 168 W HA 0.251 4.908 4.660 -0.005 0.000 0.327 168 W C -0.310 176.194 176.519 -0.026 0.000 1.232 168 W CA -0.183 57.143 57.345 -0.033 0.000 1.805 168 W CB 0.384 29.823 29.460 -0.036 0.000 1.090 168 W HN 0.147 nan 8.180 nan 0.000 0.654 169 Q N 0.540 120.419 119.800 0.131 0.000 2.443 169 Q HA -0.215 4.123 4.340 -0.004 0.000 0.337 169 Q C -0.624 175.429 176.000 0.088 0.000 1.401 169 Q CA 0.428 56.276 55.803 0.076 0.000 0.943 169 Q CB -2.018 26.742 28.738 0.037 0.000 1.177 169 Q HN 0.313 nan 8.270 nan 0.000 0.394 170 L N 1.049 122.326 121.223 0.090 0.000 2.257 170 L HA 0.328 4.666 4.340 -0.004 0.000 0.290 170 L C 0.982 177.879 176.870 0.045 0.000 1.044 170 L CA -0.501 54.379 54.840 0.066 0.000 0.810 170 L CB 1.271 43.357 42.059 0.046 0.000 1.193 170 L HN 0.246 nan 8.230 nan 0.000 0.425 171 S N 1.959 117.685 115.700 0.045 0.000 2.584 171 S HA 0.133 4.601 4.470 -0.004 0.000 0.270 171 S C 1.039 175.663 174.600 0.040 0.000 1.346 171 S CA -0.567 57.656 58.200 0.039 0.000 1.018 171 S CB 1.345 64.569 63.200 0.039 0.000 0.899 171 S HN 0.714 nan 8.310 nan 0.000 0.542 172 R N 1.010 121.532 120.500 0.037 0.000 2.105 172 R HA -0.112 4.226 4.340 -0.004 0.000 0.239 172 R C 1.169 177.498 176.300 0.050 0.000 1.135 172 R CA 2.246 58.371 56.100 0.042 0.000 0.967 172 R CB -1.101 29.219 30.300 0.034 0.000 0.861 172 R HN 0.782 nan 8.270 nan 0.000 0.442 173 D N 0.067 120.494 120.400 0.046 0.000 2.144 173 D HA -0.170 4.467 4.640 -0.004 0.000 0.199 173 D C 1.627 177.967 176.300 0.066 0.000 0.984 173 D CA 1.509 55.540 54.000 0.051 0.000 0.834 173 D CB -0.211 40.615 40.800 0.042 0.000 0.955 173 D HN 0.530 nan 8.370 nan 0.000 0.465 174 E N 0.268 120.508 120.200 0.068 0.000 2.107 174 E HA -0.170 4.178 4.350 -0.004 0.000 0.191 174 E C 1.906 178.574 176.600 0.114 0.000 0.982 174 E CA 0.667 57.120 56.400 0.087 0.000 0.809 174 E CB 0.134 29.879 29.700 0.075 0.000 0.756 174 E HN 0.290 nan 8.360 nan 0.000 0.459 175 Q N 0.279 120.131 119.800 0.088 0.000 2.050 175 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 175 Q C 1.832 177.925 176.000 0.155 0.000 0.980 175 Q CA 1.660 57.523 55.803 0.100 0.000 0.840 175 Q CB 0.010 28.789 28.738 0.069 0.000 0.898 175 Q HN 0.287 nan 8.270 nan 0.000 0.424 176 D N 0.299 120.769 120.400 0.116 0.000 2.117 176 D HA -0.122 4.516 4.640 -0.004 0.000 0.197 176 D C 1.763 178.131 176.300 0.113 0.000 0.987 176 D CA 1.306 55.370 54.000 0.106 0.000 0.829 176 D CB -0.269 40.573 40.800 0.070 0.000 0.961 176 D HN 0.263 nan 8.370 nan 0.000 0.460 177 A N 0.323 123.211 122.820 0.113 0.000 1.940 177 A HA -0.190 4.128 4.320 -0.004 0.000 0.219 177 A C 2.111 179.767 177.584 0.119 0.000 1.176 177 A CA 1.093 53.188 52.037 0.097 0.000 0.631 177 A CB -0.992 18.063 19.000 0.091 0.000 0.814 177 A HN 0.277 nan 8.150 nan 0.000 0.446 178 F N 0.806 120.776 119.950 0.034 0.000 2.146 178 F HA -0.006 4.519 4.527 -0.003 0.000 0.298 178 F C 2.484 178.305 175.800 0.034 0.000 1.096 178 F CA 1.173 59.195 58.000 0.036 0.000 1.275 178 F CB -0.362 38.663 39.000 0.043 0.000 1.008 178 F HN 0.245 nan 8.300 nan 0.000 0.480 179 A N -0.128 122.856 122.820 0.273 0.000 1.873 179 A HA -0.112 4.206 4.320 -0.004 0.000 0.215 179 A C 2.282 179.881 177.584 0.025 0.000 1.186 179 A CA 1.867 54.005 52.037 0.168 0.000 0.616 179 A CB -1.387 17.717 19.000 0.172 0.000 0.823 179 A HN 0.253 nan 8.150 nan 0.000 0.442 180 V N 0.000 119.927 119.914 0.021 0.000 2.392 180 V HA -0.285 3.833 4.120 -0.004 0.000 0.249 180 V C 3.029 179.092 176.094 -0.051 0.000 1.059 180 V CA 2.002 64.296 62.300 -0.010 0.000 1.051 180 V CB -1.228 30.597 31.823 0.003 0.000 0.658 180 V HN 0.621 nan 8.190 nan 0.000 0.455 181 A N -0.843 121.919 122.820 -0.096 0.000 1.930 181 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 181 A C 2.553 180.024 177.584 -0.189 0.000 1.175 181 A CA 2.114 54.061 52.037 -0.150 0.000 0.627 181 A CB -0.691 18.185 19.000 -0.207 0.000 0.815 181 A HN 0.489 nan 8.150 nan 0.000 0.443 182 S N -0.957 114.595 115.700 -0.247 0.000 2.368 182 S HA -0.187 4.281 4.470 -0.004 0.000 0.224 182 S C 2.190 176.751 174.600 -0.066 0.000 1.029 182 S CA 1.494 59.583 58.200 -0.185 0.000 0.988 182 S CB -0.378 62.730 63.200 -0.154 0.000 0.838 182 S HN 0.597 nan 8.310 nan 0.000 0.462 183 Q N 1.089 120.861 119.800 -0.046 0.000 2.050 183 Q HA -0.097 4.240 4.340 -0.004 0.000 0.202 183 Q C 1.986 177.983 176.000 -0.005 0.000 0.980 183 Q CA 1.631 57.424 55.803 -0.016 0.000 0.840 183 Q CB -0.799 27.924 28.738 -0.024 0.000 0.898 183 Q HN 0.714 nan 8.270 nan 0.000 0.424 184 N N 0.432 119.116 118.700 -0.027 0.000 2.188 184 N HA -0.110 4.628 4.740 -0.004 0.000 0.184 184 N C 1.774 177.267 175.510 -0.029 0.000 1.018 184 N CA 0.622 53.656 53.050 -0.026 0.000 0.858 184 N CB 0.040 38.506 38.487 -0.036 0.000 0.989 184 N HN 0.170 nan 8.380 nan 0.000 0.426 185 K N 0.853 121.230 120.400 -0.039 0.000 2.057 185 K HA -0.073 4.244 4.320 -0.004 0.000 0.207 185 K C 2.146 178.753 176.600 0.012 0.000 1.049 185 K CA 1.215 57.482 56.287 -0.033 0.000 0.931 185 K CB -0.100 32.369 32.500 -0.051 0.000 0.714 185 K HN 0.151 nan 8.250 nan 0.000 0.440 186 A N 1.317 124.177 122.820 0.067 0.000 1.930 186 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 186 A C 2.038 179.728 177.584 0.177 0.000 1.175 186 A CA 1.523 53.678 52.037 0.198 0.000 0.627 186 A CB -0.373 18.733 19.000 0.178 0.000 0.815 186 A HN 0.409 nan 8.150 nan 0.000 0.443 187 E N 0.012 120.259 120.200 0.078 0.000 2.077 187 E HA -0.112 4.235 4.350 -0.004 0.000 0.193 187 E C 2.124 178.691 176.600 -0.055 0.000 0.989 187 E CA 1.049 57.453 56.400 0.006 0.000 0.800 187 E CB -0.269 29.413 29.700 -0.029 0.000 0.746 187 E HN 0.512 nan 8.360 nan 0.000 0.452 188 A N 1.301 124.088 122.820 -0.054 0.000 1.877 188 A HA -0.131 4.187 4.320 -0.004 0.000 0.216 188 A C 2.430 179.943 177.584 -0.119 0.000 1.186 188 A CA 1.993 53.980 52.037 -0.083 0.000 0.620 188 A CB -0.920 18.036 19.000 -0.073 0.000 0.822 188 A HN 0.432 nan 8.150 nan 0.000 0.443 189 A N -0.909 121.818 122.820 -0.155 0.000 1.902 189 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 189 A C 2.227 179.583 177.584 -0.379 0.000 1.181 189 A CA 1.872 53.697 52.037 -0.353 0.000 0.623 189 A CB -0.638 18.011 19.000 -0.586 0.000 0.818 189 A HN 0.680 nan 8.150 nan 0.000 0.443 190 Q N -0.221 119.509 119.800 -0.116 0.000 2.030 190 Q HA -0.240 4.098 4.340 -0.004 0.000 0.204 190 Q C 2.022 178.012 176.000 -0.017 0.000 0.986 190 Q CA 2.087 57.947 55.803 0.095 0.000 0.843 190 Q CB -0.160 28.744 28.738 0.277 0.000 0.904 190 Q HN 0.658 nan 8.270 nan 0.000 0.420 191 K N 0.173 120.529 120.400 -0.072 0.000 2.063 191 K HA -0.157 4.161 4.320 -0.004 0.000 0.208 191 K C 1.570 178.123 176.600 -0.078 0.000 1.048 191 K CA 1.549 57.783 56.287 -0.087 0.000 0.928 191 K CB 0.032 32.462 32.500 -0.117 0.000 0.713 191 K HN 0.245 nan 8.250 nan 0.000 0.442 192 D N -0.982 119.357 120.400 -0.101 0.000 2.363 192 D HA 0.006 4.644 4.640 -0.004 0.000 0.220 192 D C 0.946 177.187 176.300 -0.099 0.000 0.994 192 D CA 1.001 54.942 54.000 -0.099 0.000 0.890 192 D CB 0.438 41.168 40.800 -0.117 0.000 0.906 192 D HN 0.431 nan 8.370 nan 0.000 0.530 193 G N 0.908 109.646 108.800 -0.104 0.000 2.141 193 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.242 193 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.242 193 G C 1.191 176.012 174.900 -0.131 0.000 0.982 193 G CA 0.138 45.188 45.100 -0.083 0.000 0.662 193 G HN 0.331 nan 8.290 nan 0.000 0.527 194 R N -0.913 119.435 120.500 -0.254 0.000 2.237 194 R HA 0.092 4.430 4.340 -0.004 0.000 0.219 194 R C 1.500 177.598 176.300 -0.337 0.000 1.080 194 R CA 1.178 57.083 56.100 -0.325 0.000 0.995 194 R CB -0.243 29.805 30.300 -0.421 0.000 0.875 194 R HN 0.454 nan 8.270 nan 0.000 0.462 195 F N 0.499 120.428 119.950 -0.035 0.000 2.776 195 F HA 0.152 4.676 4.527 -0.004 0.000 0.300 195 F C 1.781 177.527 175.800 -0.090 0.000 1.116 195 F CA 0.025 57.996 58.000 -0.048 0.000 1.375 195 F CB -0.008 38.982 39.000 -0.017 0.000 1.109 195 F HN -0.185 nan 8.300 nan 0.000 0.585 196 K N 0.391 120.812 120.400 0.036 0.000 2.032 196 K HA -0.173 4.145 4.320 -0.004 0.000 0.209 196 K C 1.459 177.987 176.600 -0.120 0.000 1.048 196 K CA 1.750 58.025 56.287 -0.021 0.000 0.927 196 K CB -0.260 32.222 32.500 -0.030 0.000 0.712 196 K HN 0.130 nan 8.250 nan 0.000 0.441 197 D N 0.823 121.098 120.400 -0.209 0.000 2.097 197 D HA -0.180 4.458 4.640 -0.004 0.000 0.195 197 D C 1.961 177.785 176.300 -0.794 0.000 0.989 197 D CA 1.463 55.206 54.000 -0.429 0.000 0.827 197 D CB -0.114 40.422 40.800 -0.439 0.000 0.966 197 D HN 0.485 nan 8.370 nan 0.000 0.456 198 E N 0.368 120.104 120.200 -0.774 0.000 2.158 198 E HA -0.061 4.287 4.350 -0.004 0.000 0.191 198 E C 0.856 177.320 176.600 -0.227 0.000 0.982 198 E CA 0.230 56.210 56.400 -0.699 0.000 0.823 198 E CB -0.027 29.563 29.700 -0.182 0.000 0.766 198 E HN 0.212 nan 8.360 nan 0.000 0.468 199 I N 2.643 123.140 120.570 -0.122 0.000 2.471 199 I HA 0.036 4.204 4.170 -0.004 0.000 0.286 199 I C -0.237 175.865 176.117 -0.026 0.000 1.079 199 I CA -0.432 60.851 61.300 -0.029 0.000 1.398 199 I CB 1.544 39.557 38.000 0.021 0.000 1.403 199 I HN -0.005 nan 8.210 nan 0.000 0.530 200 V N 9.512 129.433 119.914 0.011 0.000 2.427 200 V HA 0.454 4.572 4.120 -0.004 0.000 0.286 200 V C -2.187 173.950 176.094 0.072 0.000 1.034 200 V CA -2.026 60.291 62.300 0.029 0.000 0.893 200 V CB 1.763 33.606 31.823 0.033 0.000 0.982 200 V HN 0.525 nan 8.190 nan 0.000 0.452 201 P HA 0.220 nan 4.420 nan 0.000 0.271 201 P C -1.397 175.986 177.300 0.139 0.000 1.218 201 P CA 0.150 63.312 63.100 0.104 0.000 0.780 201 P CB 0.283 32.017 31.700 0.056 0.000 0.901 202 F N 3.329 123.312 119.950 0.055 0.000 2.467 202 F HA 0.502 5.027 4.527 -0.003 0.000 0.336 202 F C -0.541 175.297 175.800 0.064 0.000 1.123 202 F CA -0.939 57.076 58.000 0.024 0.000 0.964 202 F CB 0.781 39.754 39.000 -0.045 0.000 1.136 202 F HN 0.120 nan 8.300 nan 0.000 0.447 203 I N 7.361 127.503 120.570 -0.713 0.000 2.301 203 I HA 0.200 4.368 4.170 -0.004 0.000 0.292 203 I C -0.628 175.163 176.117 -0.543 0.000 1.046 203 I CA -0.845 60.193 61.300 -0.437 0.000 1.282 203 I CB 1.068 38.868 38.000 -0.335 0.000 1.409 203 I HN 0.252 nan 8.210 nan 0.000 0.484 204 V N 7.815 127.710 119.914 -0.033 0.000 2.405 204 V HA 0.092 4.210 4.120 -0.004 0.000 0.264 204 V C 0.620 176.734 176.094 0.032 0.000 1.048 204 V CA -0.629 61.768 62.300 0.162 0.000 0.966 204 V CB 0.102 32.111 31.823 0.311 0.000 1.015 204 V HN 0.568 nan 8.190 nan 0.000 0.477 205 K N 4.121 124.518 120.400 -0.004 0.000 2.322 205 K HA 0.548 4.866 4.320 -0.004 0.000 0.283 205 K C 0.344 176.956 176.600 0.019 0.000 1.042 205 K CA 0.063 56.342 56.287 -0.014 0.000 0.958 205 K CB 1.561 34.044 32.500 -0.029 0.000 0.984 205 K HN 0.830 nan 8.250 nan 0.000 0.473 206 G N 1.640 110.447 108.800 0.011 0.000 2.706 206 G HA2 0.268 4.226 3.960 -0.004 0.000 0.297 206 G HA3 0.268 4.226 3.960 -0.004 0.000 0.297 206 G C 0.337 175.242 174.900 0.007 0.000 1.403 206 G CA -0.710 44.400 45.100 0.016 0.000 0.954 206 G HN 0.514 nan 8.290 nan 0.000 0.500 207 R N 0.186 120.690 120.500 0.008 0.000 2.091 207 R HA -0.053 4.285 4.340 -0.004 0.000 0.238 207 R C 1.668 177.970 176.300 0.003 0.000 1.136 207 R CA 1.234 57.337 56.100 0.004 0.000 0.959 207 R CB -0.004 30.299 30.300 0.005 0.000 0.856 207 R HN 0.404 nan 8.270 nan 0.000 0.437 208 K N 0.045 120.448 120.400 0.004 0.000 2.522 208 K HA 0.130 4.448 4.320 -0.004 0.000 0.194 208 K C -0.115 176.487 176.600 0.003 0.000 1.026 208 K CA 0.266 56.554 56.287 0.003 0.000 1.119 208 K CB 0.887 33.389 32.500 0.003 0.000 0.856 208 K HN 0.324 nan 8.250 nan 0.000 0.513 209 G N 1.249 110.051 108.800 0.003 0.000 2.453 209 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.665 209 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.665 209 G C -1.814 173.087 174.900 0.003 0.000 1.411 209 G CA -1.152 43.948 45.100 0.001 0.000 0.889 209 G HN 0.016 nan 8.290 nan 0.000 0.651 210 D N -0.045 120.353 120.400 -0.004 0.000 2.302 210 D HA 0.633 5.271 4.640 -0.004 0.000 0.248 210 D C 0.575 176.876 176.300 0.002 0.000 1.094 210 D CA 0.355 54.351 54.000 -0.008 0.000 0.897 210 D CB 1.386 42.169 40.800 -0.028 0.000 1.200 210 D HN 0.486 nan 8.370 nan 0.000 0.429 211 I N 1.024 121.605 120.570 0.017 0.000 2.498 211 I HA 0.177 4.344 4.170 -0.004 0.000 0.290 211 I C -0.092 176.054 176.117 0.049 0.000 1.032 211 I CA -0.619 60.701 61.300 0.033 0.000 1.073 211 I CB 2.138 40.167 38.000 0.048 0.000 1.251 211 I HN 0.048 nan 8.210 nan 0.000 0.426 212 T N 5.554 120.132 114.554 0.041 0.000 2.733 212 T HA 0.372 4.720 4.350 -0.004 0.000 0.294 212 T C -0.175 174.583 174.700 0.097 0.000 0.956 212 T CA -0.359 61.775 62.100 0.056 0.000 0.987 212 T CB 0.981 69.865 68.868 0.026 0.000 0.920 212 T HN 0.173 nan 8.240 nan 0.000 0.470 213 V N 4.931 124.955 119.914 0.184 0.000 2.347 213 V HA 0.373 4.491 4.120 -0.004 0.000 0.280 213 V C 0.236 176.446 176.094 0.192 0.000 1.021 213 V CA -0.678 61.732 62.300 0.184 0.000 0.847 213 V CB 1.315 33.295 31.823 0.262 0.000 0.990 213 V HN 1.011 nan 8.190 nan 0.000 0.444 214 D N 2.858 123.326 120.400 0.113 0.000 2.602 214 D HA 0.348 4.986 4.640 -0.004 0.000 0.265 214 D C -0.044 176.302 176.300 0.077 0.000 1.454 214 D CA 0.103 54.163 54.000 0.100 0.000 0.795 214 D CB 0.929 41.774 40.800 0.075 0.000 1.140 214 D HN 0.532 nan 8.370 nan 0.000 0.486 215 A N 0.200 123.057 122.820 0.061 0.000 2.393 215 A HA 0.475 4.792 4.320 -0.004 0.000 0.306 215 A C -0.799 176.796 177.584 0.018 0.000 1.050 215 A CA -0.750 51.319 52.037 0.055 0.000 0.724 215 A CB 1.198 20.236 19.000 0.063 0.000 1.248 215 A HN -0.005 nan 8.150 nan 0.000 0.424 216 D N 2.496 122.897 120.400 0.001 0.000 2.368 216 D HA 0.024 4.661 4.640 -0.004 0.000 0.268 216 D C 1.196 177.493 176.300 -0.005 0.000 1.298 216 D CA 0.523 54.498 54.000 -0.042 0.000 0.938 216 D CB 0.867 41.577 40.800 -0.151 0.000 1.101 216 D HN 0.797 nan 8.370 nan 0.000 0.509 217 E N 2.008 122.192 120.200 -0.025 0.000 2.435 217 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 217 E C 1.219 177.831 176.600 0.020 0.000 1.029 217 E CA 0.309 56.691 56.400 -0.030 0.000 0.865 217 E CB -0.078 29.571 29.700 -0.085 0.000 0.833 217 E HN 0.464 nan 8.360 nan 0.000 0.510 218 Y N 1.851 122.101 120.300 -0.084 0.000 2.475 218 Y HA 0.196 4.744 4.550 -0.003 0.000 0.289 218 Y C 0.667 176.535 175.900 -0.052 0.000 1.121 218 Y CA -0.372 57.690 58.100 -0.064 0.000 1.257 218 Y CB 0.240 38.670 38.460 -0.050 0.000 1.026 218 Y HN -0.101 nan 8.280 nan 0.000 0.555 219 I N 3.161 123.713 120.570 -0.031 0.000 2.742 219 I HA -0.085 4.082 4.170 -0.004 0.000 0.287 219 I C 0.165 176.216 176.117 -0.109 0.000 1.186 219 I CA 0.651 61.925 61.300 -0.043 0.000 1.417 219 I CB 0.232 38.299 38.000 0.111 0.000 1.377 219 I HN 0.053 nan 8.210 nan 0.000 0.556 220 R N 5.660 126.084 120.500 -0.127 0.000 2.265 220 R HA 0.310 4.648 4.340 -0.004 0.000 0.314 220 R C -0.721 175.632 176.300 0.088 0.000 1.053 220 R CA -0.743 55.286 56.100 -0.118 0.000 0.931 220 R CB 0.523 30.739 30.300 -0.141 0.000 1.024 220 R HN 0.443 nan 8.270 nan 0.000 0.457 221 H N 0.991 120.033 119.070 -0.047 0.000 2.562 221 H HA 0.227 4.781 4.556 -0.004 0.000 0.314 221 H C 1.196 176.506 175.328 -0.030 0.000 1.079 221 H CA -0.651 55.379 56.048 -0.030 0.000 1.349 221 H CB 1.499 31.249 29.762 -0.020 0.000 1.432 221 H HN 0.934 nan 8.280 nan 0.000 0.479 222 G N 1.843 110.699 108.800 0.093 0.000 2.248 222 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.263 222 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.263 222 G C 0.386 175.297 174.900 0.018 0.000 1.082 222 G CA -0.087 45.036 45.100 0.040 0.000 0.863 222 G HN 0.927 nan 8.290 nan 0.000 0.495 223 A N 0.485 123.313 122.820 0.012 0.000 2.524 223 A HA 0.665 4.983 4.320 -0.004 0.000 0.250 223 A C 1.018 178.600 177.584 -0.003 0.000 1.078 223 A CA 1.215 53.249 52.037 -0.005 0.000 0.761 223 A CB 0.231 19.223 19.000 -0.013 0.000 1.012 223 A HN 1.987 nan 8.150 nan 0.000 0.500 224 T N 0.976 115.527 114.554 -0.004 0.000 2.855 224 T HA 0.428 4.776 4.350 -0.004 0.000 0.281 224 T C 0.804 175.506 174.700 0.003 0.000 1.007 224 T CA -0.666 61.434 62.100 -0.000 0.000 1.009 224 T CB 1.114 69.982 68.868 -0.000 0.000 0.983 224 T HN 0.533 nan 8.240 nan 0.000 0.455 225 L N 1.773 123.000 121.223 0.007 0.000 2.079 225 L HA 0.021 4.359 4.340 -0.004 0.000 0.210 225 L C 1.783 178.660 176.870 0.012 0.000 1.081 225 L CA 1.969 56.817 54.840 0.013 0.000 0.752 225 L CB -1.057 41.011 42.059 0.015 0.000 0.896 225 L HN 0.771 nan 8.230 nan 0.000 0.433 226 D N -0.722 119.683 120.400 0.008 0.000 2.106 226 D HA -0.198 4.440 4.640 -0.004 0.000 0.191 226 D C 2.421 178.724 176.300 0.005 0.000 0.997 226 D CA 1.824 55.828 54.000 0.007 0.000 0.834 226 D CB -0.366 40.437 40.800 0.004 0.000 0.956 226 D HN 0.566 nan 8.370 nan 0.000 0.448 227 S N -0.069 115.633 115.700 0.002 0.000 2.383 227 S HA -0.182 4.286 4.470 -0.004 0.000 0.227 227 S C 2.008 176.610 174.600 0.003 0.000 1.026 227 S CA 1.147 59.347 58.200 -0.000 0.000 0.981 227 S CB -0.372 62.825 63.200 -0.005 0.000 0.818 227 S HN 0.182 nan 8.310 nan 0.000 0.472 228 M N 2.648 122.253 119.600 0.007 0.000 2.117 228 M HA 0.155 4.633 4.480 -0.004 0.000 0.262 228 M C 2.132 178.443 176.300 0.019 0.000 1.065 228 M CA 1.672 56.981 55.300 0.015 0.000 1.114 228 M CB -0.738 31.876 32.600 0.023 0.000 1.361 228 M HN 0.390 nan 8.290 nan 0.000 0.408 229 A N -0.438 122.392 122.820 0.017 0.000 2.066 229 A HA -0.088 4.230 4.320 -0.004 0.000 0.218 229 A C 2.043 179.634 177.584 0.012 0.000 1.157 229 A CA 1.284 53.331 52.037 0.018 0.000 0.670 229 A CB -0.606 18.404 19.000 0.017 0.000 0.804 229 A HN 0.571 nan 8.150 nan 0.000 0.453 230 K N -0.453 119.952 120.400 0.007 0.000 2.426 230 K HA 0.212 4.529 4.320 -0.004 0.000 0.193 230 K C -0.090 176.510 176.600 -0.001 0.000 1.028 230 K CA -0.122 56.166 56.287 0.002 0.000 1.047 230 K CB -0.108 32.392 32.500 0.000 0.000 0.821 230 K HN 0.438 nan 8.250 nan 0.000 0.513 231 L N 2.192 123.415 121.223 0.000 0.000 2.467 231 L HA 0.060 4.398 4.340 -0.004 0.000 0.270 231 L C 0.519 177.382 176.870 -0.012 0.000 1.205 231 L CA -0.103 54.733 54.840 -0.007 0.000 0.828 231 L CB 0.253 42.311 42.059 -0.002 0.000 1.101 231 L HN 0.041 nan 8.230 nan 0.000 0.479 232 R N 2.024 122.508 120.500 -0.026 0.000 2.441 232 R HA 0.335 4.673 4.340 -0.004 0.000 0.284 232 R C -2.355 173.915 176.300 -0.051 0.000 1.070 232 R CA -1.932 54.147 56.100 -0.035 0.000 1.047 232 R CB -0.220 30.053 30.300 -0.045 0.000 1.016 232 R HN 0.318 nan 8.270 nan 0.000 0.477 233 P HA -0.049 nan 4.420 nan 0.000 0.266 233 P C -0.283 176.932 177.300 -0.142 0.000 1.195 233 P CA 0.317 63.386 63.100 -0.052 0.000 0.768 233 P CB 0.837 32.525 31.700 -0.020 0.000 0.838 234 A N 1.646 124.300 122.820 -0.277 0.000 2.169 234 A HA 0.160 4.477 4.320 -0.004 0.000 0.210 234 A C 0.909 177.977 177.584 -0.859 0.000 1.168 234 A CA 0.700 52.358 52.037 -0.632 0.000 0.813 234 A CB -0.571 17.881 19.000 -0.913 0.000 0.861 234 A HN 0.498 nan 8.150 nan 0.000 0.481 235 F N -0.961 118.941 119.950 -0.081 0.000 2.778 235 F HA 0.311 4.836 4.527 -0.003 0.000 0.314 235 F C 0.126 175.881 175.800 -0.075 0.000 1.073 235 F CA -0.563 57.378 58.000 -0.098 0.000 1.218 235 F CB 0.781 39.694 39.000 -0.145 0.000 1.037 235 F HN 0.054 nan 8.300 nan 0.000 0.594 236 D N -0.206 120.236 120.400 0.071 0.000 2.896 236 D HA 0.230 4.867 4.640 -0.004 0.000 0.241 236 D C 0.707 177.009 176.300 0.003 0.000 1.188 236 D CA -0.222 53.795 54.000 0.029 0.000 0.879 236 D CB 2.069 42.878 40.800 0.016 0.000 1.553 236 D HN -0.328 nan 8.370 nan 0.000 0.515 237 K N 1.367 121.767 120.400 0.000 0.000 2.103 237 K HA -0.139 4.179 4.320 -0.004 0.000 0.207 237 K C 1.137 177.734 176.600 -0.004 0.000 1.048 237 K CA 1.412 57.696 56.287 -0.006 0.000 0.930 237 K CB 0.017 32.517 32.500 -0.001 0.000 0.716 237 K HN 0.670 nan 8.250 nan 0.000 0.444 238 E N -1.123 119.077 120.200 -0.001 0.000 2.496 238 E HA 0.222 4.570 4.350 -0.004 0.000 0.200 238 E C 0.666 177.267 176.600 0.001 0.000 1.016 238 E CA -0.308 56.092 56.400 0.000 0.000 0.962 238 E CB 0.279 29.979 29.700 0.000 0.000 1.071 238 E HN 0.088 nan 8.360 nan 0.000 0.457 239 G N 0.768 109.570 108.800 0.003 0.000 2.535 239 G HA2 0.234 4.192 3.960 -0.004 0.000 0.282 239 G HA3 0.234 4.192 3.960 -0.004 0.000 0.282 239 G C 0.726 175.635 174.900 0.015 0.000 1.350 239 G CA 0.372 45.478 45.100 0.008 0.000 1.039 239 G HN 0.185 nan 8.290 nan 0.000 0.509 240 T N -3.880 110.688 114.554 0.024 0.000 2.969 240 T HA 0.218 4.566 4.350 -0.004 0.000 0.258 240 T C 0.430 175.166 174.700 0.059 0.000 0.962 240 T CA -0.086 62.034 62.100 0.033 0.000 0.903 240 T CB 0.152 69.035 68.868 0.026 0.000 1.177 240 T HN 0.255 nan 8.240 nan 0.000 0.511 241 V N 4.003 123.969 119.914 0.087 0.000 2.488 241 V HA 0.596 4.713 4.120 -0.004 0.000 0.277 241 V C 0.688 176.881 176.094 0.166 0.000 1.046 241 V CA -0.186 62.214 62.300 0.166 0.000 0.986 241 V CB 0.653 32.605 31.823 0.215 0.000 0.989 241 V HN 0.738 nan 8.190 nan 0.000 0.475 242 T N 1.515 116.161 114.554 0.154 0.000 2.887 242 T HA 0.675 5.023 4.350 -0.004 0.000 0.292 242 T C 1.048 175.804 174.700 0.092 0.000 1.087 242 T CA -0.078 62.059 62.100 0.061 0.000 1.009 242 T CB 1.999 70.891 68.868 0.039 0.000 1.203 242 T HN 0.651 nan 8.240 nan 0.000 0.518 243 A N 0.453 123.281 122.820 0.012 0.000 2.024 243 A HA 0.158 4.476 4.320 -0.004 0.000 0.220 243 A C 2.262 179.892 177.584 0.076 0.000 1.164 243 A CA 2.047 54.109 52.037 0.042 0.000 0.643 243 A CB -1.572 17.429 19.000 0.000 0.000 0.806 243 A HN 1.173 nan 8.150 nan 0.000 0.451 244 G N 0.458 109.294 108.800 0.060 0.000 2.430 244 G HA2 -0.147 3.810 3.960 -0.004 0.000 0.216 244 G HA3 -0.147 3.810 3.960 -0.004 0.000 0.216 244 G C 0.940 175.893 174.900 0.089 0.000 1.146 244 G CA 0.990 46.123 45.100 0.056 0.000 0.793 244 G HN 0.776 nan 8.290 nan 0.000 0.537 245 N N 0.008 118.784 118.700 0.127 0.000 2.238 245 N HA 0.504 5.241 4.740 -0.004 0.000 0.222 245 N C 0.135 175.766 175.510 0.201 0.000 1.133 245 N CA 0.103 53.251 53.050 0.163 0.000 0.854 245 N CB 0.606 39.189 38.487 0.159 0.000 1.041 245 N HN 0.279 nan 8.380 nan 0.000 0.510 246 A N 0.011 122.942 122.820 0.185 0.000 2.354 246 A HA 0.752 5.070 4.320 -0.004 0.000 0.321 246 A C 0.321 177.891 177.584 -0.023 0.000 1.125 246 A CA -0.595 51.504 52.037 0.103 0.000 0.799 246 A CB 0.804 19.983 19.000 0.298 0.000 1.293 246 A HN 0.348 nan 8.150 nan 0.000 0.452 247 S N 0.259 115.814 115.700 -0.240 0.000 2.617 247 S HA 0.595 5.063 4.470 -0.004 0.000 0.259 247 S C 0.642 175.210 174.600 -0.053 0.000 1.301 247 S CA 0.011 58.149 58.200 -0.103 0.000 0.984 247 S CB 0.650 63.733 63.200 -0.195 0.000 0.954 247 S HN 1.476 nan 8.310 nan 0.000 0.572 248 G N -0.766 107.988 108.800 -0.076 0.000 2.613 248 G HA2 0.600 4.558 3.960 -0.004 0.000 0.303 248 G HA3 0.600 4.558 3.960 -0.004 0.000 0.303 248 G C -0.964 173.750 174.900 -0.310 0.000 1.312 248 G CA -1.300 43.659 45.100 -0.235 0.000 1.036 248 G HN 0.716 nan 8.290 nan 0.000 0.513 249 L N 0.477 121.482 121.223 -0.364 0.000 2.295 249 L HA 0.501 4.839 4.340 -0.004 0.000 0.285 249 L C -0.462 176.263 176.870 -0.242 0.000 1.035 249 L CA -0.621 54.004 54.840 -0.359 0.000 0.806 249 L CB 1.517 43.132 42.059 -0.740 0.000 1.214 249 L HN 0.499 nan 8.230 nan 0.000 0.426 250 N N 0.745 119.369 118.700 -0.126 0.000 2.825 250 N HA 0.472 5.210 4.740 -0.004 0.000 0.253 250 N C -1.917 173.600 175.510 0.012 0.000 1.426 250 N CA -0.906 52.094 53.050 -0.082 0.000 0.851 250 N CB 1.855 40.215 38.487 -0.210 0.000 1.470 250 N HN 0.411 nan 8.380 nan 0.000 0.517 251 D N -0.364 120.067 120.400 0.051 0.000 2.350 251 D HA 0.761 5.398 4.640 -0.004 0.000 0.245 251 D C -0.147 176.215 176.300 0.103 0.000 1.036 251 D CA -0.265 53.790 54.000 0.091 0.000 0.848 251 D CB 1.902 42.815 40.800 0.189 0.000 1.307 251 D HN 0.652 nan 8.370 nan 0.000 0.469 252 G N -0.731 108.062 108.800 -0.012 0.000 2.322 252 G HA2 0.637 4.595 3.960 -0.004 0.000 0.295 252 G HA3 0.637 4.595 3.960 -0.004 0.000 0.295 252 G C -1.959 172.868 174.900 -0.122 0.000 1.369 252 G CA -0.249 44.813 45.100 -0.063 0.000 0.821 252 G HN 0.621 nan 8.290 nan 0.000 0.536 253 A N -1.291 121.452 122.820 -0.128 0.000 2.594 253 A HA 1.148 5.466 4.320 -0.004 0.000 0.291 253 A C -0.375 177.172 177.584 -0.062 0.000 1.105 253 A CA 0.184 52.159 52.037 -0.103 0.000 0.694 253 A CB 1.585 20.505 19.000 -0.132 0.000 1.291 253 A HN 2.635 nan 8.150 nan 0.000 0.410 254 A N -0.573 122.220 122.820 -0.045 0.000 2.594 254 A HA 1.007 5.324 4.320 -0.004 0.000 0.296 254 A C -0.567 177.006 177.584 -0.019 0.000 1.061 254 A CA 0.185 52.212 52.037 -0.016 0.000 0.689 254 A CB 0.928 19.925 19.000 -0.004 0.000 1.280 254 A HN 2.730 nan 8.150 nan 0.000 0.406 255 A N -0.154 122.667 122.820 0.001 0.000 2.599 255 A HA 1.055 5.373 4.320 -0.004 0.000 0.290 255 A C -0.638 176.950 177.584 0.006 0.000 1.101 255 A CA -0.012 52.016 52.037 -0.014 0.000 0.674 255 A CB 0.812 19.796 19.000 -0.027 0.000 1.277 255 A HN 2.682 nan 8.150 nan 0.000 0.419 256 A N -0.296 122.515 122.820 -0.016 0.000 2.475 256 A HA 0.725 5.043 4.320 -0.004 0.000 0.301 256 A C -1.509 176.062 177.584 -0.021 0.000 1.059 256 A CA -0.459 51.571 52.037 -0.012 0.000 0.710 256 A CB 1.376 20.360 19.000 -0.026 0.000 1.288 256 A HN 1.967 nan 8.150 nan 0.000 0.408 257 L N 2.402 123.617 121.223 -0.012 0.000 2.264 257 L HA 0.682 5.019 4.340 -0.004 0.000 0.289 257 L C -1.059 175.799 176.870 -0.019 0.000 1.044 257 L CA -0.076 54.755 54.840 -0.014 0.000 0.807 257 L CB 0.456 42.514 42.059 -0.002 0.000 1.192 257 L HN 0.599 nan 8.230 nan 0.000 0.425 258 L N 6.695 127.904 121.223 -0.023 0.000 2.331 258 L HA 0.755 5.092 4.340 -0.004 0.000 0.275 258 L C 0.056 176.918 176.870 -0.012 0.000 1.022 258 L CA -0.577 54.250 54.840 -0.022 0.000 0.812 258 L CB 1.685 43.725 42.059 -0.031 0.000 1.257 258 L HN 0.824 nan 8.230 nan 0.000 0.435 259 M N -0.117 119.478 119.600 -0.008 0.000 2.949 259 M HA 0.465 4.943 4.480 -0.004 0.000 0.270 259 M C -0.810 175.491 176.300 0.002 0.000 1.221 259 M CA -0.809 54.490 55.300 -0.001 0.000 0.818 259 M CB 1.988 34.589 32.600 0.001 0.000 1.635 259 M HN 0.450 nan 8.290 nan 0.000 0.492 260 S N -0.421 115.282 115.700 0.005 0.000 2.585 260 S HA 0.177 4.645 4.470 -0.004 0.000 0.273 260 S C 0.634 175.239 174.600 0.008 0.000 1.339 260 S CA 0.347 58.552 58.200 0.008 0.000 1.028 260 S CB 1.352 64.558 63.200 0.010 0.000 0.906 260 S HN 0.953 nan 8.310 nan 0.000 0.528 261 E N 1.824 122.030 120.200 0.011 0.000 2.118 261 E HA -0.167 4.181 4.350 -0.004 0.000 0.195 261 E C 2.102 178.708 176.600 0.011 0.000 0.992 261 E CA 1.238 57.645 56.400 0.012 0.000 0.804 261 E CB -0.556 29.154 29.700 0.016 0.000 0.741 261 E HN 0.869 nan 8.360 nan 0.000 0.458 262 A N 0.974 123.801 122.820 0.011 0.000 1.902 262 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 262 A C 2.030 179.620 177.584 0.009 0.000 1.181 262 A CA 1.792 53.835 52.037 0.011 0.000 0.623 262 A CB -0.595 18.412 19.000 0.011 0.000 0.818 262 A HN 0.407 nan 8.150 nan 0.000 0.443 263 E N -0.060 120.145 120.200 0.009 0.000 2.077 263 E HA -0.088 4.260 4.350 -0.004 0.000 0.193 263 E C 2.068 178.672 176.600 0.007 0.000 0.989 263 E CA 1.344 57.748 56.400 0.008 0.000 0.800 263 E CB -0.345 29.360 29.700 0.007 0.000 0.746 263 E HN 0.503 nan 8.360 nan 0.000 0.452 264 A N 0.227 123.051 122.820 0.007 0.000 1.908 264 A HA -0.237 4.081 4.320 -0.004 0.000 0.218 264 A C 2.398 179.986 177.584 0.007 0.000 1.181 264 A CA 2.014 54.054 52.037 0.006 0.000 0.627 264 A CB -1.079 17.924 19.000 0.005 0.000 0.818 264 A HN 0.349 nan 8.150 nan 0.000 0.445 265 S N -0.684 115.020 115.700 0.008 0.000 2.368 265 S HA -0.191 4.277 4.470 -0.004 0.000 0.225 265 S C 2.169 176.773 174.600 0.008 0.000 1.030 265 S CA 1.455 59.660 58.200 0.008 0.000 0.999 265 S CB -0.349 62.856 63.200 0.009 0.000 0.844 265 S HN 0.631 nan 8.310 nan 0.000 0.459 266 R N 0.291 120.795 120.500 0.008 0.000 2.127 266 R HA 0.002 4.340 4.340 -0.004 0.000 0.238 266 R C 2.370 178.674 176.300 0.007 0.000 1.134 266 R CA 1.440 57.544 56.100 0.007 0.000 0.975 266 R CB -0.247 30.057 30.300 0.007 0.000 0.865 266 R HN 0.387 nan 8.270 nan 0.000 0.447 267 R N -0.513 119.991 120.500 0.007 0.000 2.297 267 R HA 0.078 4.416 4.340 -0.004 0.000 0.197 267 R C 0.967 177.271 176.300 0.008 0.000 0.943 267 R CA 0.529 56.634 56.100 0.008 0.000 1.038 267 R CB 0.457 30.762 30.300 0.008 0.000 0.957 267 R HN 0.379 nan 8.270 nan 0.000 0.484 268 G N 1.649 110.454 108.800 0.008 0.000 2.176 268 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.252 268 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.252 268 G C 0.099 175.004 174.900 0.009 0.000 1.024 268 G CA -0.139 44.966 45.100 0.008 0.000 0.755 268 G HN 0.242 nan 8.290 nan 0.000 0.507 269 I N 0.289 120.864 120.570 0.008 0.000 2.441 269 I HA 0.266 4.434 4.170 -0.004 0.000 0.287 269 I C 0.720 176.841 176.117 0.006 0.000 1.049 269 I CA -0.513 60.792 61.300 0.008 0.000 1.381 269 I CB 1.393 39.397 38.000 0.007 0.000 1.409 269 I HN 0.138 nan 8.210 nan 0.000 0.523 270 Q N 9.329 129.133 119.800 0.007 0.000 2.406 270 Q HA 0.369 4.707 4.340 -0.004 0.000 0.242 270 Q C -2.472 173.524 176.000 -0.006 0.000 1.036 270 Q CA -1.726 54.079 55.803 0.003 0.000 0.904 270 Q CB 0.693 29.434 28.738 0.006 0.000 1.244 270 Q HN 0.238 nan 8.270 nan 0.000 0.478 271 P HA 0.055 nan 4.420 nan 0.000 0.276 271 P C -0.050 177.221 177.300 -0.047 0.000 1.252 271 P CA -0.569 62.516 63.100 -0.025 0.000 0.802 271 P CB 0.756 32.446 31.700 -0.016 0.000 1.035 272 L N -0.212 120.960 121.223 -0.085 0.000 2.465 272 L HA 0.281 4.619 4.340 -0.004 0.000 0.224 272 L C 1.206 178.021 176.870 -0.091 0.000 1.145 272 L CA 1.130 55.885 54.840 -0.141 0.000 0.834 272 L CB -1.505 40.399 42.059 -0.259 0.000 0.944 272 L HN 0.721 nan 8.230 nan 0.000 0.451 273 G N -1.197 107.574 108.800 -0.048 0.000 2.340 273 G HA2 0.206 4.163 3.960 -0.004 0.000 0.300 273 G HA3 0.206 4.163 3.960 -0.004 0.000 0.300 273 G C -1.267 173.638 174.900 0.008 0.000 1.488 273 G CA -0.999 44.094 45.100 -0.010 0.000 0.878 273 G HN -0.073 nan 8.290 nan 0.000 0.618 274 R N 0.433 120.954 120.500 0.036 0.000 2.312 274 R HA 0.574 4.912 4.340 -0.004 0.000 0.311 274 R C 0.019 176.348 176.300 0.047 0.000 1.004 274 R CA -0.786 55.338 56.100 0.041 0.000 0.902 274 R CB 0.609 30.943 30.300 0.056 0.000 1.073 274 R HN 0.419 nan 8.270 nan 0.000 0.457 275 I N 6.591 127.179 120.570 0.030 0.000 2.406 275 I HA -0.042 4.126 4.170 -0.004 0.000 0.293 275 I C 1.533 177.660 176.117 0.017 0.000 1.101 275 I CA -0.143 61.174 61.300 0.028 0.000 1.334 275 I CB 1.257 39.270 38.000 0.022 0.000 1.421 275 I HN 0.620 nan 8.210 nan 0.000 0.513 276 V N 2.900 122.799 119.914 -0.025 0.000 2.825 276 V HA 0.184 4.302 4.120 -0.004 0.000 0.246 276 V C 0.711 176.722 176.094 -0.140 0.000 1.068 276 V CA 1.090 63.327 62.300 -0.105 0.000 1.088 276 V CB 0.087 31.772 31.823 -0.231 0.000 0.733 276 V HN 0.771 nan 8.190 nan 0.000 0.468 277 S N -0.817 114.821 115.700 -0.105 0.000 2.615 277 S HA 0.608 5.076 4.470 -0.004 0.000 0.268 277 S C -1.516 173.149 174.600 0.108 0.000 1.146 277 S CA -0.258 57.909 58.200 -0.054 0.000 0.818 277 S CB 1.378 64.444 63.200 -0.224 0.000 1.111 277 S HN 1.471 nan 8.310 nan 0.000 0.465 278 W N 0.455 121.709 121.300 -0.077 0.000 3.074 278 W HA 0.833 5.488 4.660 -0.007 0.000 0.332 278 W C -1.838 174.665 176.519 -0.027 0.000 1.253 278 W CA -0.790 56.532 57.345 -0.040 0.000 1.180 278 W CB 0.984 30.431 29.460 -0.021 0.000 1.445 278 W HN 1.538 nan 8.180 nan 0.000 0.573 279 A N 1.350 124.044 122.820 -0.211 0.000 2.589 279 A HA 0.660 4.978 4.320 -0.004 0.000 0.296 279 A C -1.633 175.901 177.584 -0.082 0.000 1.062 279 A CA -0.423 51.313 52.037 -0.502 0.000 0.686 279 A CB 1.737 20.555 19.000 -0.303 0.000 1.282 279 A HN 0.760 nan 8.150 nan 0.000 0.404 280 T N 0.496 114.978 114.554 -0.120 0.000 2.893 280 T HA 0.690 5.038 4.350 -0.004 0.000 0.293 280 T C -1.419 173.287 174.700 0.009 0.000 1.027 280 T CA -0.283 61.870 62.100 0.088 0.000 0.988 280 T CB 1.120 70.149 68.868 0.268 0.000 1.043 280 T HN 1.198 nan 8.240 nan 0.000 0.461 281 V N 2.605 122.536 119.914 0.030 0.000 3.049 281 V HA 0.833 4.951 4.120 -0.004 0.000 0.309 281 V C 0.652 176.765 176.094 0.031 0.000 1.148 281 V CA -0.834 61.473 62.300 0.011 0.000 0.990 281 V CB 2.315 34.133 31.823 -0.008 0.000 1.039 281 V HN 1.072 nan 8.190 nan 0.000 0.430 282 G N 0.718 109.532 108.800 0.024 0.000 2.434 282 G HA2 0.772 4.729 3.960 -0.004 0.000 0.330 282 G HA3 0.772 4.729 3.960 -0.004 0.000 0.330 282 G C -0.638 174.276 174.900 0.024 0.000 1.155 282 G CA -0.158 44.961 45.100 0.030 0.000 0.917 282 G HN 1.214 nan 8.290 nan 0.000 0.493 283 V N -2.033 117.899 119.914 0.030 0.000 3.105 283 V HA 0.608 4.726 4.120 -0.004 0.000 0.311 283 V C -0.582 175.527 176.094 0.024 0.000 1.287 283 V CA -1.260 61.057 62.300 0.028 0.000 1.066 283 V CB 1.674 33.520 31.823 0.039 0.000 1.105 283 V HN 0.595 nan 8.190 nan 0.000 0.462 284 D N 1.196 121.611 120.400 0.025 0.000 2.458 284 D HA 0.242 4.880 4.640 -0.004 0.000 0.243 284 D C -1.737 174.593 176.300 0.050 0.000 1.146 284 D CA -1.178 52.837 54.000 0.025 0.000 0.877 284 D CB 1.932 42.744 40.800 0.020 0.000 1.176 284 D HN 0.371 nan 8.370 nan 0.000 0.461 285 P HA -0.130 nan 4.420 nan 0.000 0.218 285 P C 0.922 178.295 177.300 0.122 0.000 1.148 285 P CA 1.383 64.582 63.100 0.164 0.000 0.822 285 P CB 0.238 32.126 31.700 0.313 0.000 0.784 286 K N -0.496 119.909 120.400 0.010 0.000 2.280 286 K HA -0.021 4.297 4.320 -0.004 0.000 0.202 286 K C 0.901 177.484 176.600 -0.029 0.000 1.047 286 K CA 1.249 57.484 56.287 -0.087 0.000 0.942 286 K CB -0.206 32.144 32.500 -0.249 0.000 0.739 286 K HN 0.170 nan 8.250 nan 0.000 0.457 287 V N -0.768 119.147 119.914 0.002 0.000 2.666 287 V HA 0.143 4.261 4.120 -0.004 0.000 0.306 287 V C 0.905 177.014 176.094 0.026 0.000 1.156 287 V CA -0.623 61.682 62.300 0.009 0.000 1.274 287 V CB 0.136 31.983 31.823 0.041 0.000 1.536 287 V HN 0.121 nan 8.190 nan 0.000 0.640 288 M N 0.829 120.451 119.600 0.038 0.000 2.202 288 M HA 0.148 4.626 4.480 -0.004 0.000 0.262 288 M C 1.799 178.125 176.300 0.044 0.000 1.063 288 M CA 2.583 57.917 55.300 0.056 0.000 1.097 288 M CB -1.406 31.243 32.600 0.082 0.000 1.382 288 M HN 0.343 nan 8.290 nan 0.000 0.413 289 G N 0.017 108.832 108.800 0.024 0.000 2.501 289 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.220 289 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.220 289 G C 1.574 176.461 174.900 -0.022 0.000 1.114 289 G CA 1.335 46.444 45.100 0.015 0.000 0.757 289 G HN 0.728 nan 8.290 nan 0.000 0.559 290 T N -2.389 112.154 114.554 -0.017 0.000 3.100 290 T HA 0.235 4.583 4.350 -0.004 0.000 0.253 290 T C 2.339 177.043 174.700 0.008 0.000 1.118 290 T CA 1.027 63.111 62.100 -0.026 0.000 1.058 290 T CB 0.189 69.078 68.868 0.035 0.000 0.953 290 T HN 0.158 nan 8.240 nan 0.000 0.515 291 G N 2.774 111.591 108.800 0.028 0.000 2.503 291 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.221 291 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.221 291 G C -0.605 174.321 174.900 0.043 0.000 1.131 291 G CA 0.695 45.820 45.100 0.041 0.000 0.756 291 G HN 0.477 nan 8.290 nan 0.000 0.572 292 P HA 0.004 nan 4.420 nan 0.000 0.222 292 P C 1.755 179.078 177.300 0.038 0.000 1.147 292 P CA 0.493 63.636 63.100 0.072 0.000 0.790 292 P CB 0.020 31.784 31.700 0.106 0.000 0.780 293 I N 0.918 121.483 120.570 -0.008 0.000 2.110 293 I HA -0.128 4.040 4.170 -0.004 0.000 0.236 293 I C -0.364 175.738 176.117 -0.026 0.000 1.068 293 I CA 1.809 63.079 61.300 -0.050 0.000 1.333 293 I CB -1.938 36.039 38.000 -0.039 0.000 1.054 293 I HN 0.038 nan 8.210 nan 0.000 0.402 294 P HA -0.125 nan 4.420 nan 0.000 0.219 294 P C 1.352 178.649 177.300 -0.006 0.000 1.150 294 P CA 1.835 64.932 63.100 -0.006 0.000 0.814 294 P CB 0.030 31.730 31.700 0.002 0.000 0.787 295 A N 0.467 123.295 122.820 0.014 0.000 1.873 295 A HA -0.121 4.197 4.320 -0.004 0.000 0.215 295 A C 2.506 180.109 177.584 0.032 0.000 1.186 295 A CA 2.109 54.159 52.037 0.022 0.000 0.616 295 A CB -1.492 17.544 19.000 0.060 0.000 0.823 295 A HN 0.169 nan 8.150 nan 0.000 0.442 296 S N -0.315 115.422 115.700 0.061 0.000 2.356 296 S HA -0.153 4.315 4.470 -0.004 0.000 0.223 296 S C 2.066 176.696 174.600 0.050 0.000 1.032 296 S CA 1.327 59.587 58.200 0.100 0.000 1.005 296 S CB -0.347 62.951 63.200 0.163 0.000 0.867 296 S HN 0.584 nan 8.310 nan 0.000 0.449 297 R N 1.256 121.757 120.500 0.002 0.000 2.091 297 R HA -0.098 4.240 4.340 -0.004 0.000 0.238 297 R C 2.464 178.753 176.300 -0.017 0.000 1.136 297 R CA 1.414 57.508 56.100 -0.009 0.000 0.959 297 R CB -0.286 29.997 30.300 -0.028 0.000 0.856 297 R HN 0.346 nan 8.270 nan 0.000 0.437 298 K N 0.609 120.987 120.400 -0.037 0.000 2.057 298 K HA -0.112 4.206 4.320 -0.004 0.000 0.207 298 K C 2.118 178.654 176.600 -0.106 0.000 1.049 298 K CA 1.326 57.567 56.287 -0.078 0.000 0.931 298 K CB -0.088 32.351 32.500 -0.103 0.000 0.714 298 K HN 0.159 nan 8.250 nan 0.000 0.440 299 A N 1.368 124.137 122.820 -0.084 0.000 1.883 299 A HA -0.146 4.172 4.320 -0.004 0.000 0.217 299 A C 2.118 179.634 177.584 -0.114 0.000 1.186 299 A CA 1.375 53.351 52.037 -0.102 0.000 0.624 299 A CB -0.640 18.348 19.000 -0.021 0.000 0.822 299 A HN 0.321 nan 8.150 nan 0.000 0.444 300 L N -0.852 120.355 121.223 -0.028 0.000 2.093 300 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 300 L C 2.663 179.517 176.870 -0.027 0.000 1.085 300 L CA 1.702 56.551 54.840 0.015 0.000 0.755 300 L CB -0.510 41.636 42.059 0.145 0.000 0.904 300 L HN 0.638 nan 8.230 nan 0.000 0.435 301 E N 0.709 120.889 120.200 -0.034 0.000 2.085 301 E HA -0.259 4.089 4.350 -0.004 0.000 0.194 301 E C 2.311 178.861 176.600 -0.083 0.000 0.994 301 E CA 1.325 57.701 56.400 -0.040 0.000 0.801 301 E CB 0.071 29.744 29.700 -0.045 0.000 0.743 301 E HN 0.390 nan 8.360 nan 0.000 0.453 302 R N -0.284 120.136 120.500 -0.133 0.000 2.148 302 R HA -0.020 4.318 4.340 -0.004 0.000 0.227 302 R C 2.280 178.455 176.300 -0.209 0.000 1.103 302 R CA 0.914 56.917 56.100 -0.162 0.000 0.983 302 R CB -0.114 30.066 30.300 -0.200 0.000 0.874 302 R HN 0.174 nan 8.270 nan 0.000 0.451 303 A N 0.063 122.688 122.820 -0.325 0.000 2.067 303 A HA 0.134 4.452 4.320 -0.004 0.000 0.217 303 A C 1.510 178.867 177.584 -0.378 0.000 1.156 303 A CA 0.989 52.670 52.037 -0.593 0.000 0.683 303 A CB -0.178 18.029 19.000 -1.320 0.000 0.808 303 A HN 0.431 nan 8.150 nan 0.000 0.455 304 G N -3.035 105.686 108.800 -0.133 0.000 2.149 304 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.235 304 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.235 304 G C -0.352 174.722 174.900 0.289 0.000 1.018 304 G CA 0.206 45.344 45.100 0.064 0.000 0.728 304 G HN 0.352 nan 8.290 nan 0.000 0.508 305 W N 0.487 121.801 121.300 0.024 0.000 2.570 305 W HA 0.703 5.362 4.660 -0.002 0.000 0.337 305 W C 0.589 177.128 176.519 0.035 0.000 1.067 305 W CA -1.765 55.599 57.345 0.033 0.000 1.229 305 W CB 0.947 30.434 29.460 0.045 0.000 1.355 305 W HN 0.009 nan 8.180 nan 0.000 0.555 306 K N 2.042 122.588 120.400 0.244 0.000 2.118 306 K HA 0.289 4.607 4.320 -0.004 0.000 0.264 306 K C 1.359 178.063 176.600 0.173 0.000 1.000 306 K CA -0.667 55.713 56.287 0.155 0.000 0.929 306 K CB 1.463 34.017 32.500 0.090 0.000 1.021 306 K HN 0.333 nan 8.250 nan 0.000 0.463 307 I N 1.270 121.929 120.570 0.148 0.000 2.194 307 I HA -0.270 3.898 4.170 -0.004 0.000 0.246 307 I C 2.037 178.255 176.117 0.169 0.000 1.093 307 I CA 1.749 63.158 61.300 0.182 0.000 1.355 307 I CB -0.431 37.638 38.000 0.116 0.000 1.046 307 I HN 0.927 nan 8.210 nan 0.000 0.413 308 G N -0.193 108.671 108.800 0.106 0.000 2.586 308 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.215 308 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.215 308 G C 1.075 175.987 174.900 0.021 0.000 1.128 308 G CA 0.503 45.645 45.100 0.070 0.000 0.774 308 G HN 0.331 nan 8.290 nan 0.000 0.543 309 D N 0.043 120.443 120.400 -0.001 0.000 2.323 309 D HA 0.057 4.695 4.640 -0.004 0.000 0.209 309 D C 1.237 177.423 176.300 -0.191 0.000 0.973 309 D CA 0.018 53.939 54.000 -0.131 0.000 0.874 309 D CB 0.188 40.850 40.800 -0.230 0.000 0.930 309 D HN 0.242 nan 8.370 nan 0.000 0.521 310 L N 1.544 122.730 121.223 -0.061 0.000 2.416 310 L HA 0.061 4.399 4.340 -0.004 0.000 0.272 310 L C 1.249 178.083 176.870 -0.061 0.000 1.161 310 L CA -0.031 54.778 54.840 -0.050 0.000 0.845 310 L CB 0.907 43.026 42.059 0.100 0.000 1.119 310 L HN -0.188 nan 8.230 nan 0.000 0.464 311 D N 2.289 122.635 120.400 -0.091 0.000 2.338 311 D HA 0.172 4.810 4.640 -0.004 0.000 0.208 311 D C -0.090 176.172 176.300 -0.064 0.000 0.997 311 D CA 0.727 54.682 54.000 -0.074 0.000 0.880 311 D CB 0.954 41.704 40.800 -0.084 0.000 0.980 311 D HN 0.158 nan 8.370 nan 0.000 0.509 312 L N 0.476 121.659 121.223 -0.067 0.000 2.505 312 L HA 0.353 4.691 4.340 -0.004 0.000 0.259 312 L C -1.705 175.095 176.870 -0.118 0.000 0.952 312 L CA -0.681 54.108 54.840 -0.084 0.000 0.840 312 L CB 2.593 44.620 42.059 -0.053 0.000 1.358 312 L HN -0.347 nan 8.230 nan 0.000 0.409 313 V N 3.029 122.818 119.914 -0.208 0.000 2.709 313 V HA 0.595 4.713 4.120 -0.004 0.000 0.308 313 V C -0.951 175.007 176.094 -0.227 0.000 1.062 313 V CA -0.700 61.413 62.300 -0.312 0.000 0.901 313 V CB 2.019 33.372 31.823 -0.784 0.000 1.003 313 V HN 0.641 nan 8.190 nan 0.000 0.425 314 E N 3.138 123.256 120.200 -0.136 0.000 2.114 314 E HA 0.678 5.026 4.350 -0.004 0.000 0.266 314 E C -0.511 176.064 176.600 -0.042 0.000 0.896 314 E CA -0.285 56.078 56.400 -0.062 0.000 0.750 314 E CB 2.083 31.784 29.700 0.002 0.000 1.121 314 E HN 0.793 nan 8.360 nan 0.000 0.413 315 A N 4.060 126.867 122.820 -0.021 0.000 2.311 315 A HA 0.334 4.652 4.320 -0.004 0.000 0.306 315 A C 0.047 177.689 177.584 0.097 0.000 1.189 315 A CA -0.838 51.240 52.037 0.069 0.000 0.791 315 A CB 0.552 19.633 19.000 0.135 0.000 1.172 315 A HN 0.523 nan 8.150 nan 0.000 0.481 316 N N 1.623 120.378 118.700 0.090 0.000 2.407 316 N HA 0.008 4.746 4.740 -0.004 0.000 0.250 316 N C -0.084 175.475 175.510 0.082 0.000 1.236 316 N CA 0.822 53.916 53.050 0.073 0.000 0.879 316 N CB 0.428 38.947 38.487 0.054 0.000 1.088 316 N HN 0.623 nan 8.380 nan 0.000 0.450 317 E N 2.163 122.409 120.200 0.077 0.000 2.989 317 E HA 0.250 4.597 4.350 -0.004 0.000 0.224 317 E C 0.286 176.881 176.600 -0.009 0.000 1.175 317 E CA -0.479 55.979 56.400 0.095 0.000 1.300 317 E CB 0.177 29.992 29.700 0.191 0.000 1.422 317 E HN 0.705 nan 8.360 nan 0.000 0.439 318 A N 1.700 124.490 122.820 -0.051 0.000 1.908 318 A HA -0.064 4.254 4.320 -0.004 0.000 0.218 318 A C 0.366 177.555 177.584 -0.657 0.000 1.181 318 A CA 1.258 53.139 52.037 -0.259 0.000 0.627 318 A CB 0.060 19.026 19.000 -0.056 0.000 0.818 318 A HN 0.369 nan 8.150 nan 0.000 0.445 319 F N -4.433 115.518 119.950 0.001 0.000 2.619 319 F HA 0.566 5.090 4.527 -0.004 0.000 0.308 319 F C 1.032 176.780 175.800 -0.087 0.000 1.097 319 F CA -0.480 57.515 58.000 -0.008 0.000 0.953 319 F CB 1.476 40.456 39.000 -0.033 0.000 1.287 319 F HN 0.049 nan 8.300 nan 0.000 0.446 320 A N 1.750 124.628 122.820 0.095 0.000 1.917 320 A HA -0.112 4.205 4.320 -0.004 0.000 0.219 320 A C 2.263 179.679 177.584 -0.280 0.000 1.182 320 A CA 2.469 54.401 52.037 -0.175 0.000 0.633 320 A CB -1.144 17.879 19.000 0.039 0.000 0.819 320 A HN 0.975 nan 8.150 nan 0.000 0.448 321 A N 0.219 122.989 122.820 -0.084 0.000 1.869 321 A HA -0.301 4.017 4.320 -0.004 0.000 0.218 321 A C 2.158 179.621 177.584 -0.201 0.000 1.203 321 A CA 2.598 54.564 52.037 -0.118 0.000 0.638 321 A CB -0.829 18.125 19.000 -0.076 0.000 0.831 321 A HN 0.764 nan 8.150 nan 0.000 0.450 322 Q N -0.377 119.338 119.800 -0.142 0.000 2.123 322 Q HA 0.260 4.597 4.340 -0.004 0.000 0.199 322 Q C 1.886 177.742 176.000 -0.239 0.000 0.966 322 Q CA 1.856 57.544 55.803 -0.192 0.000 0.845 322 Q CB -0.961 27.733 28.738 -0.073 0.000 0.907 322 Q HN 0.510 nan 8.270 nan 0.000 0.439 323 A N 0.600 123.274 122.820 -0.244 0.000 1.908 323 A HA -0.195 4.123 4.320 -0.004 0.000 0.218 323 A C 2.294 179.678 177.584 -0.332 0.000 1.181 323 A CA 1.536 53.409 52.037 -0.273 0.000 0.627 323 A CB -1.188 17.569 19.000 -0.405 0.000 0.818 323 A HN 0.618 nan 8.150 nan 0.000 0.445 324 C N -1.261 117.750 119.300 -0.482 0.000 2.457 324 C HA 0.152 4.610 4.460 -0.004 0.000 0.278 324 C C 3.305 178.116 174.990 -0.298 0.000 1.309 324 C CA 0.474 59.306 59.018 -0.311 0.000 1.735 324 C CB -1.341 26.241 27.740 -0.264 0.000 1.992 324 C HN 0.715 nan 8.230 nan 0.000 0.493 325 A N 0.767 123.292 122.820 -0.493 0.000 1.865 325 A HA -0.149 4.168 4.320 -0.004 0.000 0.217 325 A C 2.290 179.355 177.584 -0.864 0.000 1.191 325 A CA 2.442 53.863 52.037 -1.026 0.000 0.623 325 A CB -0.948 17.264 19.000 -1.313 0.000 0.826 325 A HN 0.351 nan 8.150 nan 0.000 0.444 326 V N 0.946 120.570 119.914 -0.483 0.000 2.287 326 V HA -0.297 3.820 4.120 -0.004 0.000 0.248 326 V C 2.329 178.312 176.094 -0.184 0.000 1.053 326 V CA 2.294 64.435 62.300 -0.266 0.000 1.027 326 V CB -1.081 30.711 31.823 -0.052 0.000 0.646 326 V HN 0.560 nan 8.190 nan 0.000 0.447 327 N N 0.027 118.713 118.700 -0.024 0.000 2.188 327 N HA -0.157 4.581 4.740 -0.004 0.000 0.184 327 N C 1.829 177.329 175.510 -0.016 0.000 1.018 327 N CA 1.403 54.541 53.050 0.146 0.000 0.858 327 N CB -0.321 38.336 38.487 0.282 0.000 0.989 327 N HN 0.515 nan 8.380 nan 0.000 0.426 328 K N 0.670 121.041 120.400 -0.049 0.000 2.057 328 K HA -0.098 4.219 4.320 -0.004 0.000 0.206 328 K C 1.619 178.259 176.600 0.068 0.000 1.050 328 K CA 1.211 57.527 56.287 0.049 0.000 0.935 328 K CB -0.006 32.584 32.500 0.149 0.000 0.715 328 K HN 0.069 nan 8.250 nan 0.000 0.439 329 D N 0.356 120.759 120.400 0.005 0.000 2.103 329 D HA -0.121 4.516 4.640 -0.004 0.000 0.199 329 D C 1.963 178.197 176.300 -0.110 0.000 0.978 329 D CA 1.017 55.077 54.000 0.099 0.000 0.829 329 D CB 0.142 41.033 40.800 0.152 0.000 0.981 329 D HN 0.215 nan 8.370 nan 0.000 0.464 330 L N -0.136 120.878 121.223 -0.349 0.000 2.109 330 L HA 0.016 4.353 4.340 -0.004 0.000 0.207 330 L C 1.915 178.527 176.870 -0.431 0.000 1.086 330 L CA 0.999 55.489 54.840 -0.584 0.000 0.760 330 L CB -0.425 40.831 42.059 -1.338 0.000 0.910 330 L HN 0.276 nan 8.230 nan 0.000 0.437 331 G N -0.582 108.027 108.800 -0.319 0.000 2.148 331 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.254 331 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.254 331 G C -0.080 174.852 174.900 0.053 0.000 0.981 331 G CA 0.199 45.254 45.100 -0.076 0.000 0.670 331 G HN 0.364 nan 8.290 nan 0.000 0.528 332 W N 0.506 121.835 121.300 0.048 0.000 2.112 332 W HA 0.596 5.253 4.660 -0.004 0.000 0.349 332 W C 0.155 176.699 176.519 0.043 0.000 1.289 332 W CA -2.200 55.171 57.345 0.044 0.000 1.256 332 W CB 0.194 29.683 29.460 0.048 0.000 1.148 332 W HN 0.093 nan 8.180 nan 0.000 0.590 333 D N 2.621 123.199 120.400 0.296 0.000 2.412 333 D HA 0.020 4.658 4.640 -0.004 0.000 0.257 333 D C -1.300 175.080 176.300 0.134 0.000 1.217 333 D CA -1.528 52.572 54.000 0.167 0.000 0.897 333 D CB 1.121 41.975 40.800 0.090 0.000 1.132 333 D HN 0.066 nan 8.370 nan 0.000 0.493 334 P HA -0.132 nan 4.420 nan 0.000 0.221 334 P C 1.250 178.565 177.300 0.025 0.000 1.145 334 P CA 0.901 64.070 63.100 0.115 0.000 0.795 334 P CB 0.091 31.877 31.700 0.143 0.000 0.775 335 S N -0.145 115.565 115.700 0.017 0.000 2.481 335 S HA -0.085 4.383 4.470 -0.004 0.000 0.231 335 S C 1.692 176.269 174.600 -0.040 0.000 0.996 335 S CA 0.562 58.755 58.200 -0.013 0.000 0.942 335 S CB -1.391 61.807 63.200 -0.003 0.000 0.768 335 S HN 0.346 nan 8.310 nan 0.000 0.520 336 I N -0.509 120.027 120.570 -0.056 0.000 3.793 336 I HA 0.385 4.552 4.170 -0.004 0.000 0.315 336 I C -0.556 175.461 176.117 -0.165 0.000 1.275 336 I CA -0.376 60.867 61.300 -0.095 0.000 1.214 336 I CB 0.152 38.099 38.000 -0.089 0.000 1.018 336 I HN -0.006 nan 8.210 nan 0.000 0.439 337 V N 3.041 122.849 119.914 -0.178 0.000 2.394 337 V HA 0.309 4.426 4.120 -0.004 0.000 0.282 337 V C -0.000 176.026 176.094 -0.113 0.000 1.031 337 V CA -0.621 61.539 62.300 -0.233 0.000 0.881 337 V CB 0.679 32.338 31.823 -0.273 0.000 0.982 337 V HN 0.518 nan 8.190 nan 0.000 0.451 338 N N 2.029 120.675 118.700 -0.090 0.000 2.688 338 N HA -0.153 4.585 4.740 -0.004 0.000 0.258 338 N C 0.908 176.398 175.510 -0.033 0.000 1.016 338 N CA 1.047 54.079 53.050 -0.030 0.000 0.747 338 N CB -0.870 37.617 38.487 0.000 0.000 0.895 338 N HN 0.927 nan 8.380 nan 0.000 0.543 339 V N -2.979 116.912 119.914 -0.039 0.000 2.913 339 V HA -0.044 4.074 4.120 -0.004 0.000 0.260 339 V C 1.253 177.325 176.094 -0.038 0.000 1.098 339 V CA 1.462 63.734 62.300 -0.046 0.000 1.121 339 V CB 0.051 31.843 31.823 -0.050 0.000 0.714 339 V HN 0.305 nan 8.190 nan 0.000 0.487 340 N N 1.415 120.114 118.700 -0.002 0.000 2.273 340 N HA 0.430 5.168 4.740 -0.004 0.000 0.231 340 N C 0.790 176.387 175.510 0.145 0.000 1.134 340 N CA 0.949 54.010 53.050 0.018 0.000 0.856 340 N CB 0.847 39.315 38.487 -0.033 0.000 1.068 340 N HN 0.844 nan 8.380 nan 0.000 0.510 341 G N -0.946 107.896 108.800 0.069 0.000 2.712 341 G HA2 0.111 4.069 3.960 -0.004 0.000 0.683 341 G HA3 0.111 4.069 3.960 -0.004 0.000 0.683 341 G C -0.221 174.726 174.900 0.078 0.000 1.320 341 G CA -0.584 44.551 45.100 0.059 0.000 0.847 341 G HN 0.462 nan 8.290 nan 0.000 0.553 342 G N -1.976 106.858 108.800 0.056 0.000 3.176 342 G HA2 0.827 4.785 3.960 -0.004 0.000 0.272 342 G HA3 0.827 4.785 3.960 -0.004 0.000 0.272 342 G C 1.178 176.122 174.900 0.074 0.000 1.349 342 G CA 0.993 46.137 45.100 0.074 0.000 0.953 342 G HN 2.044 nan 8.290 nan 0.000 0.559 343 A N -0.765 122.097 122.820 0.071 0.000 2.076 343 A HA 0.029 4.347 4.320 -0.004 0.000 0.220 343 A C 2.233 179.878 177.584 0.102 0.000 1.160 343 A CA 1.287 53.358 52.037 0.056 0.000 0.653 343 A CB -0.578 18.427 19.000 0.009 0.000 0.801 343 A HN 0.506 nan 8.150 nan 0.000 0.455 344 I N -0.787 119.852 120.570 0.115 0.000 2.286 344 I HA -0.276 3.892 4.170 -0.004 0.000 0.248 344 I C 2.768 178.966 176.117 0.134 0.000 1.115 344 I CA 1.216 62.598 61.300 0.136 0.000 1.392 344 I CB -0.182 37.907 38.000 0.148 0.000 1.065 344 I HN 0.390 nan 8.210 nan 0.000 0.418 345 A N 0.265 123.140 122.820 0.091 0.000 1.956 345 A HA 0.142 4.460 4.320 -0.004 0.000 0.212 345 A C 2.140 179.792 177.584 0.113 0.000 1.188 345 A CA 0.542 52.596 52.037 0.028 0.000 0.675 345 A CB -0.266 18.749 19.000 0.024 0.000 0.845 345 A HN 0.306 nan 8.150 nan 0.000 0.455 346 I N -1.088 119.562 120.570 0.134 0.000 3.035 346 I HA 0.292 4.459 4.170 -0.004 0.000 0.271 346 I C 1.212 177.423 176.117 0.157 0.000 1.190 346 I CA 0.894 62.245 61.300 0.085 0.000 1.472 346 I CB -0.020 37.938 38.000 -0.071 0.000 1.116 346 I HN 0.465 nan 8.210 nan 0.000 0.443 347 G N 1.102 109.997 108.800 0.158 0.000 2.497 347 G HA2 0.201 4.159 3.960 -0.004 0.000 0.686 347 G HA3 0.201 4.159 3.960 -0.004 0.000 0.686 347 G C -0.773 174.064 174.900 -0.106 0.000 1.288 347 G CA -0.394 44.644 45.100 -0.104 0.000 0.899 347 G HN 0.419 nan 8.290 nan 0.000 0.608 348 A N 0.803 123.523 122.820 -0.166 0.000 3.266 348 A HA 0.765 5.083 4.320 -0.004 0.000 0.310 348 A C -2.576 174.946 177.584 -0.104 0.000 1.066 348 A CA -0.940 51.030 52.037 -0.112 0.000 0.839 348 A CB 1.155 20.086 19.000 -0.115 0.000 1.192 348 A HN 0.598 nan 8.150 nan 0.000 0.496 349 P HA 0.178 nan 4.420 nan 0.000 0.269 349 P C 1.269 178.541 177.300 -0.047 0.000 1.263 349 P CA -0.047 63.020 63.100 -0.055 0.000 0.813 349 P CB 0.220 31.897 31.700 -0.038 0.000 0.868 350 I N 2.606 123.149 120.570 -0.045 0.000 2.074 350 I HA -0.323 3.845 4.170 -0.004 0.000 0.238 350 I C 2.440 178.540 176.117 -0.028 0.000 1.037 350 I CA 2.368 63.647 61.300 -0.036 0.000 1.301 350 I CB -1.364 36.617 38.000 -0.032 0.000 1.016 350 I HN 0.416 nan 8.210 nan 0.000 0.400 351 G N -0.098 108.685 108.800 -0.027 0.000 2.448 351 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.219 351 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.219 351 G C 1.685 176.563 174.900 -0.036 0.000 1.127 351 G CA 0.805 45.888 45.100 -0.029 0.000 0.766 351 G HN 0.559 nan 8.290 nan 0.000 0.552 352 A N 0.225 123.022 122.820 -0.038 0.000 2.132 352 A HA 0.324 4.642 4.320 -0.004 0.000 0.213 352 A C 2.535 180.101 177.584 -0.029 0.000 1.154 352 A CA 1.398 53.411 52.037 -0.040 0.000 0.753 352 A CB -0.137 18.835 19.000 -0.046 0.000 0.826 352 A HN 0.224 nan 8.150 nan 0.000 0.469 353 S N 0.200 115.884 115.700 -0.026 0.000 2.370 353 S HA -0.136 4.331 4.470 -0.004 0.000 0.226 353 S C 2.019 176.617 174.600 -0.004 0.000 1.033 353 S CA 1.455 59.645 58.200 -0.018 0.000 1.011 353 S CB -0.515 62.673 63.200 -0.019 0.000 0.852 353 S HN 0.747 nan 8.310 nan 0.000 0.457 354 G N 0.753 109.552 108.800 -0.002 0.000 2.421 354 G HA2 0.081 4.038 3.960 -0.004 0.000 0.217 354 G HA3 0.081 4.038 3.960 -0.004 0.000 0.217 354 G C 1.451 176.354 174.900 0.006 0.000 1.143 354 G CA 0.727 45.832 45.100 0.009 0.000 0.784 354 G HN 0.574 nan 8.290 nan 0.000 0.541 355 A N 0.333 123.148 122.820 -0.008 0.000 2.014 355 A HA 0.133 4.451 4.320 -0.004 0.000 0.218 355 A C 2.339 179.933 177.584 0.016 0.000 1.163 355 A CA 1.309 53.343 52.037 -0.004 0.000 0.652 355 A CB -0.308 18.679 19.000 -0.022 0.000 0.808 355 A HN 0.212 nan 8.150 nan 0.000 0.449 356 R N 0.914 121.420 120.500 0.010 0.000 2.073 356 R HA -0.128 4.210 4.340 -0.004 0.000 0.234 356 R C 1.967 178.291 176.300 0.040 0.000 1.134 356 R CA 2.055 58.165 56.100 0.018 0.000 0.952 356 R CB -0.684 29.611 30.300 -0.007 0.000 0.850 356 R HN 0.749 nan 8.270 nan 0.000 0.433 357 I N -2.098 118.494 120.570 0.037 0.000 2.617 357 I HA -0.095 4.073 4.170 -0.004 0.000 0.256 357 I C 2.299 178.452 176.117 0.059 0.000 1.167 357 I CA 0.756 62.086 61.300 0.051 0.000 1.469 357 I CB -0.331 37.694 38.000 0.043 0.000 1.098 357 I HN 0.032 nan 8.210 nan 0.000 0.436 358 L N 1.537 122.789 121.223 0.048 0.000 2.017 358 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 358 L C 2.468 179.376 176.870 0.063 0.000 1.073 358 L CA 1.784 56.650 54.840 0.043 0.000 0.745 358 L CB -0.630 41.443 42.059 0.024 0.000 0.894 358 L HN 0.427 nan 8.230 nan 0.000 0.432 359 N N -0.809 117.952 118.700 0.101 0.000 2.043 359 N HA -0.194 4.543 4.740 -0.004 0.000 0.193 359 N C 1.568 177.245 175.510 0.278 0.000 1.037 359 N CA 2.261 55.437 53.050 0.210 0.000 0.851 359 N CB -0.155 38.466 38.487 0.222 0.000 1.027 359 N HN 0.392 nan 8.380 nan 0.000 0.422 360 T N 2.166 116.844 114.554 0.207 0.000 2.720 360 T HA -0.140 4.208 4.350 -0.004 0.000 0.268 360 T C 2.014 176.816 174.700 0.171 0.000 1.037 360 T CA 0.676 62.914 62.100 0.230 0.000 1.144 360 T CB -0.381 68.608 68.868 0.201 0.000 0.864 360 T HN 0.119 nan 8.240 nan 0.000 0.444 361 L N 1.002 122.287 121.223 0.103 0.000 1.989 361 L HA -0.036 4.301 4.340 -0.004 0.000 0.211 361 L C 2.218 179.104 176.870 0.026 0.000 1.071 361 L CA 1.653 56.525 54.840 0.054 0.000 0.749 361 L CB -0.705 41.374 42.059 0.034 0.000 0.890 361 L HN 0.242 nan 8.230 nan 0.000 0.431 362 L N -1.688 119.524 121.223 -0.018 0.000 2.012 362 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 362 L C 2.414 179.165 176.870 -0.198 0.000 1.073 362 L CA 1.549 56.291 54.840 -0.162 0.000 0.748 362 L CB -0.683 41.181 42.059 -0.325 0.000 0.891 362 L HN 0.207 nan 8.230 nan 0.000 0.431 363 F N -0.156 119.813 119.950 0.031 0.000 2.293 363 F HA -0.127 4.397 4.527 -0.004 0.000 0.297 363 F C 2.583 178.389 175.800 0.009 0.000 1.089 363 F CA 1.057 59.072 58.000 0.025 0.000 1.377 363 F CB -0.236 38.787 39.000 0.039 0.000 1.051 363 F HN 0.051 nan 8.300 nan 0.000 0.511 364 E N 0.477 120.770 120.200 0.156 0.000 2.072 364 E HA -0.171 4.177 4.350 -0.004 0.000 0.190 364 E C 2.150 178.768 176.600 0.030 0.000 0.982 364 E CA 1.365 57.807 56.400 0.071 0.000 0.803 364 E CB -0.300 29.427 29.700 0.045 0.000 0.755 364 E HN 0.322 nan 8.360 nan 0.000 0.453 365 M N 0.174 119.781 119.600 0.012 0.000 2.106 365 M HA -0.214 4.264 4.480 -0.004 0.000 0.259 365 M C 2.393 178.687 176.300 -0.009 0.000 1.068 365 M CA 1.936 57.231 55.300 -0.009 0.000 1.100 365 M CB -0.270 32.319 32.600 -0.019 0.000 1.351 365 M HN 0.023 nan 8.290 nan 0.000 0.404 366 K N 0.742 121.136 120.400 -0.010 0.000 2.057 366 K HA -0.196 4.122 4.320 -0.004 0.000 0.206 366 K C 2.081 178.696 176.600 0.025 0.000 1.050 366 K CA 1.596 57.883 56.287 0.001 0.000 0.935 366 K CB -0.085 32.412 32.500 -0.004 0.000 0.715 366 K HN 0.370 nan 8.250 nan 0.000 0.439 367 R N 0.937 121.464 120.500 0.044 0.000 2.092 367 R HA -0.140 4.198 4.340 -0.004 0.000 0.231 367 R C 2.050 178.354 176.300 0.007 0.000 1.119 367 R CA 1.734 57.853 56.100 0.031 0.000 0.970 367 R CB -0.406 29.914 30.300 0.034 0.000 0.864 367 R HN 0.227 nan 8.270 nan 0.000 0.440 368 R N -0.284 120.216 120.500 -0.001 0.000 2.312 368 R HA 0.242 4.579 4.340 -0.004 0.000 0.205 368 R C 0.704 176.995 176.300 -0.014 0.000 0.904 368 R CA 0.502 56.595 56.100 -0.012 0.000 1.052 368 R CB 0.219 30.508 30.300 -0.019 0.000 1.014 368 R HN 0.319 nan 8.270 nan 0.000 0.503 369 G N 0.779 109.573 108.800 -0.011 0.000 2.198 369 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.257 369 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.257 369 G C 0.195 175.081 174.900 -0.024 0.000 1.042 369 G CA 0.054 45.145 45.100 -0.015 0.000 0.791 369 G HN 0.690 nan 8.290 nan 0.000 0.502 370 A N -0.525 122.279 122.820 -0.026 0.000 2.477 370 A HA 0.668 4.986 4.320 -0.004 0.000 0.246 370 A C 1.385 178.945 177.584 -0.040 0.000 1.078 370 A CA 0.700 52.715 52.037 -0.037 0.000 0.770 370 A CB 0.291 19.269 19.000 -0.036 0.000 1.011 370 A HN 0.536 nan 8.150 nan 0.000 0.494 371 R N 0.960 121.422 120.500 -0.063 0.000 2.128 371 R HA 0.085 4.423 4.340 -0.004 0.000 0.211 371 R C -0.181 176.067 176.300 -0.086 0.000 1.067 371 R CA 0.752 56.811 56.100 -0.068 0.000 1.010 371 R CB 0.098 30.343 30.300 -0.091 0.000 0.922 371 R HN 0.636 nan 8.270 nan 0.000 0.457 372 K N 0.630 120.937 120.400 -0.155 0.000 2.426 372 K HA 0.449 4.766 4.320 -0.004 0.000 0.254 372 K C -0.716 175.850 176.600 -0.057 0.000 0.936 372 K CA -0.449 55.696 56.287 -0.236 0.000 0.801 372 K CB 2.366 34.423 32.500 -0.739 0.000 1.139 372 K HN 0.084 nan 8.250 nan 0.000 0.424 373 G N 1.953 110.833 108.800 0.135 0.000 2.642 373 G HA2 0.734 4.692 3.960 -0.004 0.000 0.293 373 G HA3 0.734 4.692 3.960 -0.004 0.000 0.293 373 G C -1.906 173.129 174.900 0.225 0.000 1.341 373 G CA -0.668 44.508 45.100 0.127 0.000 0.916 373 G HN 0.495 nan 8.290 nan 0.000 0.474 374 L N 0.483 121.783 121.223 0.128 0.000 2.464 374 L HA 0.842 5.180 4.340 -0.004 0.000 0.266 374 L C -0.458 176.454 176.870 0.069 0.000 0.965 374 L CA -0.849 54.079 54.840 0.147 0.000 0.833 374 L CB 2.014 44.204 42.059 0.218 0.000 1.296 374 L HN 0.831 nan 8.230 nan 0.000 0.405 375 A N 2.811 125.685 122.820 0.090 0.000 2.330 375 A HA 0.815 5.133 4.320 -0.004 0.000 0.327 375 A C -0.612 177.037 177.584 0.109 0.000 1.155 375 A CA -0.398 51.683 52.037 0.073 0.000 0.803 375 A CB 1.779 20.817 19.000 0.062 0.000 1.208 375 A HN 0.656 nan 8.150 nan 0.000 0.477 376 T N 1.567 116.187 114.554 0.111 0.000 2.923 376 T HA 0.654 5.002 4.350 -0.004 0.000 0.311 376 T C -1.297 173.472 174.700 0.115 0.000 1.183 376 T CA -0.250 61.933 62.100 0.138 0.000 1.020 376 T CB 0.503 69.495 68.868 0.206 0.000 1.165 376 T HN 0.574 nan 8.240 nan 0.000 0.482 380 G N 2.825 111.669 108.800 0.072 0.000 2.474 380 G HA2 0.369 4.327 3.960 -0.004 0.000 0.233 380 G HA3 0.369 4.327 3.960 -0.004 0.000 0.233 380 G C 1.046 176.012 174.900 0.110 0.000 1.278 380 G CA 0.879 46.026 45.100 0.079 0.000 0.861 380 G HN 1.532 nan 8.290 nan 0.000 0.567 381 G N -0.123 108.774 108.800 0.162 0.000 2.176 381 G HA2 0.262 4.220 3.960 -0.004 0.000 0.253 381 G HA3 0.262 4.220 3.960 -0.004 0.000 0.253 381 G C 1.174 176.203 174.900 0.215 0.000 0.979 381 G CA 0.851 46.114 45.100 0.272 0.000 0.641 381 G HN 2.806 nan 8.290 nan 0.000 0.530 382 G N -0.983 107.902 108.800 0.142 0.000 2.742 382 G HA2 0.172 4.130 3.960 -0.004 0.000 0.257 382 G HA3 0.172 4.130 3.960 -0.004 0.000 0.257 382 G C -0.192 174.756 174.900 0.080 0.000 1.143 382 G CA 0.723 45.882 45.100 0.099 0.000 1.064 382 G HN 1.232 nan 8.290 nan 0.000 0.529 383 M N -0.758 118.890 119.600 0.080 0.000 2.683 383 M HA 0.739 5.217 4.480 -0.004 0.000 0.274 383 M C 0.306 176.650 176.300 0.073 0.000 1.272 383 M CA -0.357 54.988 55.300 0.074 0.000 0.833 383 M CB 2.469 35.119 32.600 0.084 0.000 1.708 383 M HN 0.732 nan 8.290 nan 0.000 0.463 384 G N 0.143 108.987 108.800 0.074 0.000 2.612 384 G HA2 0.730 4.688 3.960 -0.004 0.000 0.298 384 G HA3 0.730 4.688 3.960 -0.004 0.000 0.298 384 G C -2.259 172.703 174.900 0.104 0.000 1.336 384 G CA -0.641 44.508 45.100 0.081 0.000 0.953 384 G HN 0.586 nan 8.290 nan 0.000 0.482 385 V N -0.250 119.736 119.914 0.119 0.000 2.962 385 V HA 0.954 5.071 4.120 -0.004 0.000 0.313 385 V C -0.717 175.471 176.094 0.157 0.000 1.099 385 V CA -0.069 62.329 62.300 0.162 0.000 0.971 385 V CB 1.877 33.807 31.823 0.179 0.000 1.028 385 V HN 1.871 nan 8.190 nan 0.000 0.430 386 A N 6.272 129.205 122.820 0.187 0.000 2.574 386 A HA 0.883 5.201 4.320 -0.004 0.000 0.297 386 A C -1.228 176.473 177.584 0.196 0.000 1.062 386 A CA -0.511 51.628 52.037 0.169 0.000 0.686 386 A CB 1.998 21.088 19.000 0.148 0.000 1.285 386 A HN 1.333 nan 8.150 nan 0.000 0.403 387 M N 1.581 121.279 119.600 0.162 0.000 2.386 387 M HA 0.563 5.040 4.480 -0.004 0.000 0.293 387 M C -1.732 174.631 176.300 0.106 0.000 1.120 387 M CA -0.277 55.115 55.300 0.154 0.000 0.909 387 M CB 1.589 34.269 32.600 0.132 0.000 1.661 387 M HN 0.726 nan 8.290 nan 0.000 0.452 388 C N 5.164 124.486 119.300 0.037 0.000 2.341 388 C HA 0.708 5.166 4.460 -0.004 0.000 0.338 388 C C -0.331 174.685 174.990 0.044 0.000 1.257 388 C CA -0.791 58.227 59.018 0.001 0.000 1.883 388 C CB 0.347 27.841 27.740 -0.410 0.000 2.334 388 C HN 0.620 nan 8.230 nan 0.000 0.524 389 I N 2.628 123.320 120.570 0.204 0.000 2.569 389 I HA 0.507 4.675 4.170 -0.004 0.000 0.296 389 I C -0.106 176.216 176.117 0.343 0.000 1.028 389 I CA -0.380 61.035 61.300 0.192 0.000 1.082 389 I CB 1.614 39.683 38.000 0.115 0.000 1.264 389 I HN 0.738 nan 8.210 nan 0.000 0.429 390 E N 3.055 123.415 120.200 0.266 0.000 2.248 390 E HA 0.432 4.779 4.350 -0.004 0.000 0.267 390 E C -0.498 176.170 176.600 0.113 0.000 0.877 390 E CA -0.500 56.049 56.400 0.248 0.000 0.759 390 E CB 1.749 31.660 29.700 0.352 0.000 1.182 390 E HN 0.673 nan 8.360 nan 0.000 0.418 391 S N 4.244 119.982 115.700 0.063 0.000 2.572 391 S HA 0.166 4.633 4.470 -0.004 0.000 0.279 391 S C 0.374 174.992 174.600 0.031 0.000 1.341 391 S CA -0.745 57.471 58.200 0.027 0.000 1.043 391 S CB 0.496 63.698 63.200 0.004 0.000 0.887 391 S HN 0.425 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.234 121.223 0.019 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 392 L CA 0.000 54.852 54.840 0.020 0.000 0.813 392 L CB 0.000 42.067 42.059 0.013 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502