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 2wku_1_B 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 EAHEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.613 174.600 0.022 0.000 1.055 4 S CA 0.000 58.215 58.200 0.026 0.000 1.107 4 S CB 0.000 63.217 63.200 0.028 0.000 0.593 5 I N 4.222 124.805 120.570 0.023 0.000 2.406 5 I HA 0.587 4.775 4.170 0.031 0.000 0.290 5 I C -0.117 176.008 176.117 0.014 0.000 0.999 5 I CA -0.687 60.623 61.300 0.016 0.000 1.124 5 I CB 1.290 39.298 38.000 0.013 0.000 1.289 5 I HN 0.362 nan 8.210 nan 0.000 0.441 6 V N 4.316 124.234 119.914 0.007 0.000 3.019 6 V HA 0.646 4.785 4.120 0.031 0.000 0.317 6 V C -0.200 175.889 176.094 -0.009 0.000 1.094 6 V CA -0.888 61.414 62.300 0.002 0.000 1.000 6 V CB 2.551 34.375 31.823 0.001 0.000 1.060 6 V HN 0.477 nan 8.190 nan 0.000 0.443 7 I N 2.704 123.264 120.570 -0.016 0.000 2.291 7 I HA 0.463 4.652 4.170 0.031 0.000 0.290 7 I C 1.395 177.490 176.117 -0.036 0.000 1.050 7 I CA -0.129 61.154 61.300 -0.028 0.000 1.245 7 I CB 1.361 39.340 38.000 -0.036 0.000 1.405 7 I HN 0.900 nan 8.210 nan 0.000 0.478 8 A N 4.865 127.670 122.820 -0.025 0.000 1.929 8 A HA 0.009 4.347 4.320 0.031 0.000 0.216 8 A C 1.009 178.577 177.584 -0.027 0.000 1.176 8 A CA 1.392 53.416 52.037 -0.021 0.000 0.628 8 A CB -0.079 18.916 19.000 -0.009 0.000 0.816 8 A HN 0.711 nan 8.150 nan 0.000 0.444 9 S N -3.642 112.047 115.700 -0.019 0.000 2.588 9 S HA 0.769 5.258 4.470 0.031 0.000 0.269 9 S C -0.699 173.918 174.600 0.030 0.000 1.157 9 S CA -0.153 58.049 58.200 0.003 0.000 0.824 9 S CB 1.208 64.432 63.200 0.040 0.000 1.126 9 S HN 1.651 nan 8.310 nan 0.000 0.464 10 A N 0.184 123.074 122.820 0.117 0.000 2.593 10 A HA 1.073 5.412 4.320 0.031 0.000 0.290 10 A C -0.730 177.035 177.584 0.303 0.000 1.126 10 A CA -0.556 51.593 52.037 0.187 0.000 0.695 10 A CB 0.988 20.099 19.000 0.184 0.000 1.290 10 A HN 2.474 nan 8.150 nan 0.000 0.414 11 A N 0.236 123.172 122.820 0.194 0.000 2.590 11 A HA 0.802 5.140 4.320 0.031 0.000 0.294 11 A C -0.853 176.760 177.584 0.047 0.000 1.046 11 A CA -0.147 51.952 52.037 0.103 0.000 0.684 11 A CB 1.075 20.118 19.000 0.071 0.000 1.279 11 A HN 1.956 nan 8.150 nan 0.000 0.415 12 R N -0.322 120.180 120.500 0.004 0.000 2.707 12 R HA 0.803 5.161 4.340 0.031 0.000 0.272 12 R C -0.214 176.079 176.300 -0.010 0.000 1.011 12 R CA -0.100 55.993 56.100 -0.010 0.000 0.893 12 R CB 1.191 31.480 30.300 -0.018 0.000 1.233 12 R HN 0.969 nan 8.270 nan 0.000 0.464 13 T N -0.572 113.974 114.554 -0.014 0.000 2.813 13 T HA 0.512 4.880 4.350 0.031 0.000 0.297 13 T C 0.880 175.609 174.700 0.049 0.000 1.036 13 T CA -0.324 61.793 62.100 0.027 0.000 1.044 13 T CB 0.918 69.757 68.868 -0.048 0.000 0.993 13 T HN 0.775 nan 8.240 nan 0.000 0.535 14 A N 1.137 124.023 122.820 0.110 0.000 2.492 14 A HA 0.473 4.812 4.320 0.031 0.000 0.236 14 A C 0.331 177.986 177.584 0.118 0.000 1.078 14 A CA -0.637 51.444 52.037 0.073 0.000 0.773 14 A CB -0.181 18.869 19.000 0.084 0.000 1.023 14 A HN 0.838 nan 8.150 nan 0.000 0.504 15 V N 1.395 121.329 119.914 0.033 0.000 2.432 15 V HA 0.518 4.656 4.120 0.031 0.000 0.275 15 V C 1.074 177.166 176.094 -0.003 0.000 1.043 15 V CA 0.216 62.544 62.300 0.046 0.000 0.925 15 V CB 1.083 32.906 31.823 -0.000 0.000 0.985 15 V HN 1.122 nan 8.190 nan 0.000 0.466 16 G N 3.142 111.931 108.800 -0.017 0.000 2.400 16 G HA2 0.472 4.451 3.960 0.031 0.000 0.301 16 G HA3 0.472 4.451 3.960 0.031 0.000 0.301 16 G C -0.086 174.769 174.900 -0.075 0.000 1.154 16 G CA -0.334 44.636 45.100 -0.215 0.000 0.852 16 G HN 0.654 nan 8.290 nan 0.000 0.511 17 S N 0.115 115.785 115.700 -0.050 0.000 2.585 17 S HA 0.239 4.728 4.470 0.031 0.000 0.273 17 S C -0.022 174.621 174.600 0.072 0.000 1.339 17 S CA -0.420 57.806 58.200 0.044 0.000 1.028 17 S CB 0.722 64.002 63.200 0.134 0.000 0.906 17 S HN 0.427 nan 8.310 nan 0.000 0.528 18 F N 3.498 123.405 119.950 -0.072 0.000 2.623 18 F HA -0.033 4.511 4.527 0.029 0.000 0.383 18 F C 1.155 176.947 175.800 -0.013 0.000 1.077 18 F CA -0.141 57.833 58.000 -0.044 0.000 1.268 18 F CB -0.544 38.436 39.000 -0.033 0.000 1.053 18 F HN 0.647 nan 8.300 nan 0.000 0.571 19 N N 2.591 121.015 118.700 -0.461 0.000 2.696 19 N HA -0.221 4.538 4.740 0.031 0.000 0.249 19 N C 0.477 175.891 175.510 -0.160 0.000 1.090 19 N CA 0.935 53.765 53.050 -0.367 0.000 0.716 19 N CB -1.371 36.829 38.487 -0.479 0.000 1.020 19 N HN 0.817 nan 8.380 nan 0.000 0.548 20 G N -0.076 108.661 108.800 -0.105 0.000 3.434 20 G HA2 0.519 4.498 3.960 0.031 0.000 0.192 20 G HA3 0.519 4.498 3.960 0.031 0.000 0.192 20 G C 1.159 175.976 174.900 -0.138 0.000 1.704 20 G CA 0.498 45.539 45.100 -0.099 0.000 0.936 20 G HN 0.294 nan 8.290 nan 0.000 0.623 21 A N -0.691 121.968 122.820 -0.267 0.000 1.978 21 A HA 0.111 4.450 4.320 0.031 0.000 0.220 21 A C 1.403 178.837 177.584 -0.249 0.000 1.170 21 A CA 1.359 53.174 52.037 -0.370 0.000 0.636 21 A CB -0.438 18.155 19.000 -0.679 0.000 0.810 21 A HN 0.329 nan 8.150 nan 0.000 0.448 22 F N -1.070 118.859 119.950 -0.036 0.000 2.772 22 F HA 0.507 5.055 4.527 0.035 0.000 0.302 22 F C 1.884 177.642 175.800 -0.069 0.000 1.136 22 F CA -0.923 57.037 58.000 -0.067 0.000 1.322 22 F CB -0.928 37.989 39.000 -0.139 0.000 0.967 22 F HN 0.200 nan 8.300 nan 0.000 0.513 23 A N 0.464 123.320 122.820 0.060 0.000 1.997 23 A HA -0.217 4.121 4.320 0.031 0.000 0.221 23 A C 1.614 179.197 177.584 -0.001 0.000 1.172 23 A CA 1.915 53.941 52.037 -0.019 0.000 0.645 23 A CB -0.368 18.598 19.000 -0.057 0.000 0.813 23 A HN 0.405 nan 8.150 nan 0.000 0.454 24 N N -0.505 118.217 118.700 0.036 0.000 2.517 24 N HA 0.107 4.865 4.740 0.031 0.000 0.285 24 N C -1.148 174.382 175.510 0.033 0.000 1.528 24 N CA 0.085 53.150 53.050 0.026 0.000 0.892 24 N CB 1.025 39.526 38.487 0.024 0.000 1.356 24 N HN 0.175 nan 8.380 nan 0.000 0.495 25 T N 2.118 116.688 114.554 0.026 0.000 2.788 25 T HA 0.350 4.719 4.350 0.031 0.000 0.296 25 T C -2.543 172.078 174.700 -0.132 0.000 1.009 25 T CA -1.318 60.753 62.100 -0.048 0.000 0.949 25 T CB 2.152 70.960 68.868 -0.100 0.000 0.946 25 T HN -0.043 nan 8.240 nan 0.000 0.453 26 P HA 0.156 nan 4.420 nan 0.000 0.267 26 P C 0.636 177.783 177.300 -0.254 0.000 1.200 26 P CA -0.167 62.843 63.100 -0.151 0.000 0.772 26 P CB 0.533 32.139 31.700 -0.155 0.000 0.855 27 A N 3.284 126.015 122.820 -0.148 0.000 1.902 27 A HA -0.230 4.108 4.320 0.031 0.000 0.217 27 A C 1.928 179.411 177.584 -0.168 0.000 1.181 27 A CA 1.686 53.626 52.037 -0.163 0.000 0.623 27 A CB -1.676 17.277 19.000 -0.078 0.000 0.818 27 A HN 0.807 nan 8.150 nan 0.000 0.443 28 H N -0.753 118.264 119.070 -0.088 0.000 2.489 28 H HA -0.021 4.551 4.556 0.028 0.000 0.293 28 H C 1.430 176.725 175.328 -0.056 0.000 1.066 28 H CA 1.403 57.411 56.048 -0.066 0.000 1.305 28 H CB -0.294 29.445 29.762 -0.039 0.000 1.386 28 H HN 0.641 nan 8.280 nan 0.000 0.551 29 E N 0.884 120.745 120.200 -0.564 0.000 2.072 29 E HA -0.031 4.338 4.350 0.031 0.000 0.190 29 E C 2.602 179.114 176.600 -0.146 0.000 0.982 29 E CA 0.770 57.001 56.400 -0.280 0.000 0.803 29 E CB 0.156 29.722 29.700 -0.224 0.000 0.755 29 E HN 0.424 nan 8.360 nan 0.000 0.453 30 L N 0.351 121.329 121.223 -0.409 0.000 2.046 30 L HA -0.105 4.254 4.340 0.031 0.000 0.208 30 L C 2.594 179.337 176.870 -0.211 0.000 1.077 30 L CA 1.222 55.757 54.840 -0.509 0.000 0.747 30 L CB -0.727 40.929 42.059 -0.671 0.000 0.896 30 L HN 0.220 nan 8.230 nan 0.000 0.432 31 G N -0.237 108.474 108.800 -0.148 0.000 2.418 31 G HA2 -0.249 3.730 3.960 0.031 0.000 0.217 31 G HA3 -0.249 3.730 3.960 0.031 0.000 0.217 31 G C 1.799 176.684 174.900 -0.026 0.000 1.158 31 G CA 0.851 45.907 45.100 -0.073 0.000 0.771 31 G HN 0.461 nan 8.290 nan 0.000 0.545 32 A N 0.340 123.162 122.820 0.003 0.000 1.883 32 A HA -0.049 4.290 4.320 0.031 0.000 0.217 32 A C 2.530 180.138 177.584 0.041 0.000 1.186 32 A CA 2.517 54.574 52.037 0.034 0.000 0.624 32 A CB -1.056 17.980 19.000 0.060 0.000 0.822 32 A HN 0.295 nan 8.150 nan 0.000 0.444 33 T N -0.485 114.116 114.554 0.078 0.000 2.759 33 T HA -0.110 4.258 4.350 0.031 0.000 0.269 33 T C 1.815 176.545 174.700 0.051 0.000 1.042 33 T CA 1.586 63.742 62.100 0.094 0.000 1.140 33 T CB -0.328 68.682 68.868 0.237 0.000 0.864 33 T HN 0.157 nan 8.240 nan 0.000 0.455 34 V N 1.003 120.932 119.914 0.024 0.000 2.453 34 V HA -0.039 4.099 4.120 0.031 0.000 0.247 34 V C 2.302 178.400 176.094 0.007 0.000 1.048 34 V CA 1.082 63.387 62.300 0.008 0.000 1.049 34 V CB -0.502 31.309 31.823 -0.019 0.000 0.672 34 V HN 0.487 nan 8.190 nan 0.000 0.457 35 I N -0.095 120.475 120.570 0.001 0.000 2.179 35 I HA -0.224 3.964 4.170 0.031 0.000 0.242 35 I C 2.581 178.703 176.117 0.008 0.000 1.088 35 I CA 1.590 62.889 61.300 -0.002 0.000 1.357 35 I CB -0.475 37.522 38.000 -0.006 0.000 1.051 35 I HN 0.229 nan 8.210 nan 0.000 0.409 36 S N 0.735 116.443 115.700 0.014 0.000 2.370 36 S HA -0.200 4.289 4.470 0.031 0.000 0.226 36 S C 2.243 176.855 174.600 0.019 0.000 1.033 36 S CA 1.430 59.639 58.200 0.015 0.000 1.011 36 S CB -0.390 62.819 63.200 0.014 0.000 0.852 36 S HN 0.559 nan 8.310 nan 0.000 0.457 37 A N 1.376 124.211 122.820 0.025 0.000 1.898 37 A HA -0.056 4.282 4.320 0.031 0.000 0.216 37 A C 2.463 180.071 177.584 0.041 0.000 1.181 37 A CA 1.705 53.762 52.037 0.033 0.000 0.620 37 A CB -1.020 18.002 19.000 0.037 0.000 0.819 37 A HN 0.544 nan 8.150 nan 0.000 0.442 38 V N -2.504 117.433 119.914 0.038 0.000 2.427 38 V HA -0.148 3.991 4.120 0.031 0.000 0.248 38 V C 2.169 178.281 176.094 0.031 0.000 1.051 38 V CA 1.637 63.963 62.300 0.043 0.000 1.048 38 V CB -1.001 30.842 31.823 0.032 0.000 0.666 38 V HN 0.243 nan 8.190 nan 0.000 0.456 39 L N 0.849 122.084 121.223 0.021 0.000 1.970 39 L HA -0.141 4.218 4.340 0.031 0.000 0.212 39 L C 2.832 179.714 176.870 0.020 0.000 1.071 39 L CA 2.484 57.334 54.840 0.016 0.000 0.751 39 L CB -1.584 40.482 42.059 0.011 0.000 0.889 39 L HN 0.580 nan 8.230 nan 0.000 0.432 40 E N 0.081 120.294 120.200 0.022 0.000 2.058 40 E HA -0.246 4.123 4.350 0.031 0.000 0.194 40 E C 2.284 178.902 176.600 0.031 0.000 0.997 40 E CA 1.370 57.784 56.400 0.023 0.000 0.801 40 E CB -0.004 29.709 29.700 0.022 0.000 0.746 40 E HN 0.433 nan 8.360 nan 0.000 0.450 41 R N -0.349 120.177 120.500 0.043 0.000 2.189 41 R HA -0.037 4.321 4.340 0.031 0.000 0.223 41 R C 2.141 178.469 176.300 0.047 0.000 1.092 41 R CA 1.009 57.144 56.100 0.058 0.000 0.989 41 R CB -0.093 30.262 30.300 0.093 0.000 0.876 41 R HN 0.137 nan 8.270 nan 0.000 0.457 42 A N -0.388 122.452 122.820 0.034 0.000 2.169 42 A HA 0.275 4.614 4.320 0.031 0.000 0.210 42 A C 1.401 178.996 177.584 0.018 0.000 1.168 42 A CA 0.645 52.696 52.037 0.023 0.000 0.813 42 A CB 0.285 19.295 19.000 0.017 0.000 0.861 42 A HN 0.364 nan 8.150 nan 0.000 0.481 43 G N -1.171 107.640 108.800 0.018 0.000 2.137 43 G HA2 -0.147 3.831 3.960 0.031 0.000 0.237 43 G HA3 -0.147 3.831 3.960 0.031 0.000 0.237 43 G C -0.009 174.898 174.900 0.011 0.000 1.002 43 G CA 0.162 45.271 45.100 0.014 0.000 0.702 43 G HN 0.821 nan 8.290 nan 0.000 0.515 44 V N 0.532 120.453 119.914 0.011 0.000 2.483 44 V HA 0.814 4.953 4.120 0.031 0.000 0.295 44 V C 0.785 176.884 176.094 0.008 0.000 1.035 44 V CA -0.282 62.023 62.300 0.009 0.000 0.896 44 V CB 1.701 33.529 31.823 0.007 0.000 0.986 44 V HN 1.086 nan 8.190 nan 0.000 0.447 45 A N 3.361 126.186 122.820 0.007 0.000 2.327 45 A HA 0.703 5.042 4.320 0.031 0.000 0.283 45 A C 1.395 178.983 177.584 0.006 0.000 1.127 45 A CA 0.235 52.275 52.037 0.006 0.000 0.810 45 A CB 0.932 19.936 19.000 0.006 0.000 1.066 45 A HN 1.313 nan 8.150 nan 0.000 0.492 46 A N 2.311 125.134 122.820 0.006 0.000 1.948 46 A HA -0.021 4.317 4.320 0.031 0.000 0.220 46 A C 2.083 179.670 177.584 0.005 0.000 1.177 46 A CA 2.271 54.311 52.037 0.005 0.000 0.636 46 A CB -1.127 17.877 19.000 0.005 0.000 0.815 46 A HN 1.545 nan 8.150 nan 0.000 0.449 47 G N -0.996 107.807 108.800 0.006 0.000 2.708 47 G HA2 -0.065 3.913 3.960 0.031 0.000 0.210 47 G HA3 -0.065 3.913 3.960 0.031 0.000 0.210 47 G C 1.151 176.055 174.900 0.007 0.000 1.141 47 G CA 0.800 45.904 45.100 0.006 0.000 0.788 47 G HN 0.714 nan 8.290 nan 0.000 0.531 48 E N -0.554 119.649 120.200 0.006 0.000 2.452 48 E HA 0.112 4.481 4.350 0.031 0.000 0.197 48 E C 0.212 176.816 176.600 0.006 0.000 1.022 48 E CA -0.363 56.041 56.400 0.006 0.000 0.890 48 E CB 0.759 30.463 29.700 0.006 0.000 0.918 48 E HN 0.185 nan 8.360 nan 0.000 0.496 49 V N 2.376 122.293 119.914 0.005 0.000 2.521 49 V HA -0.027 4.111 4.120 0.031 0.000 0.286 49 V C 0.737 176.837 176.094 0.009 0.000 1.034 49 V CA 0.354 62.657 62.300 0.004 0.000 1.045 49 V CB 1.052 32.874 31.823 -0.001 0.000 0.974 49 V HN 0.190 nan 8.190 nan 0.000 0.480 50 N N 2.819 121.526 118.700 0.013 0.000 2.278 50 N HA 0.074 4.833 4.740 0.031 0.000 0.181 50 N C 0.406 175.937 175.510 0.034 0.000 1.023 50 N CA 0.437 53.501 53.050 0.023 0.000 0.862 50 N CB 0.463 38.966 38.487 0.026 0.000 1.003 50 N HN 0.818 nan 8.380 nan 0.000 0.431 51 E N -0.123 120.093 120.200 0.027 0.000 2.352 51 E HA 0.382 4.750 4.350 0.031 0.000 0.280 51 E C -1.883 174.700 176.600 -0.029 0.000 0.930 51 E CA -0.546 55.875 56.400 0.035 0.000 0.765 51 E CB 1.995 31.757 29.700 0.104 0.000 1.219 51 E HN -0.268 nan 8.360 nan 0.000 0.434 52 V N 5.045 124.920 119.914 -0.066 0.000 2.417 52 V HA 0.499 4.638 4.120 0.031 0.000 0.291 52 V C -0.340 175.565 176.094 -0.315 0.000 1.024 52 V CA -0.491 61.725 62.300 -0.141 0.000 0.861 52 V CB 1.377 33.144 31.823 -0.092 0.000 0.985 52 V HN 0.555 nan 8.190 nan 0.000 0.436 53 I N 6.298 126.618 120.570 -0.416 0.000 2.439 53 I HA 0.499 4.688 4.170 0.031 0.000 0.285 53 I C -0.924 174.902 176.117 -0.485 0.000 1.021 53 I CA -0.343 60.510 61.300 -0.744 0.000 1.091 53 I CB 1.688 39.138 38.000 -0.918 0.000 1.242 53 I HN 0.302 nan 8.210 nan 0.000 0.439 54 L N 5.478 126.448 121.223 -0.422 0.000 2.376 54 L HA 0.546 4.905 4.340 0.031 0.000 0.275 54 L C 0.548 177.304 176.870 -0.189 0.000 0.987 54 L CA -0.725 53.970 54.840 -0.242 0.000 0.828 54 L CB 2.022 43.986 42.059 -0.159 0.000 1.249 54 L HN 0.677 nan 8.230 nan 0.000 0.409 55 G N 2.189 110.897 108.800 -0.153 0.000 2.365 55 G HA2 0.320 4.298 3.960 0.031 0.000 0.249 55 G HA3 0.320 4.298 3.960 0.031 0.000 0.249 55 G C -0.648 174.208 174.900 -0.075 0.000 1.288 55 G CA 0.121 45.163 45.100 -0.097 0.000 0.887 55 G HN 0.654 nan 8.290 nan 0.000 0.524 56 Q N 1.633 121.403 119.800 -0.050 0.000 2.313 56 Q HA 0.334 4.693 4.340 0.031 0.000 0.260 56 Q C -0.572 175.411 176.000 -0.029 0.000 0.972 56 Q CA -0.757 55.020 55.803 -0.043 0.000 0.886 56 Q CB 2.024 30.742 28.738 -0.033 0.000 1.373 56 Q HN 0.286 nan 8.270 nan 0.000 0.416 57 V N 3.915 123.806 119.914 -0.039 0.000 3.263 57 V HA 0.178 4.317 4.120 0.031 0.000 0.248 57 V C 0.296 176.372 176.094 -0.031 0.000 1.145 57 V CA 0.568 62.847 62.300 -0.035 0.000 1.107 57 V CB 0.475 32.268 31.823 -0.051 0.000 0.797 57 V HN 0.669 nan 8.190 nan 0.000 0.467 58 L N 1.712 122.917 121.223 -0.031 0.000 2.488 58 L HA 0.351 4.710 4.340 0.031 0.000 0.250 58 L C -2.089 174.775 176.870 -0.009 0.000 1.280 58 L CA -0.813 54.013 54.840 -0.023 0.000 0.929 58 L CB 1.514 43.557 42.059 -0.028 0.000 1.200 58 L HN 0.137 nan 8.230 nan 0.000 0.495 59 P HA 0.092 nan 4.420 nan 0.000 0.257 59 P C 0.753 178.060 177.300 0.012 0.000 1.241 59 P CA 0.014 63.118 63.100 0.006 0.000 0.816 59 P CB 0.400 32.104 31.700 0.007 0.000 1.150 60 A N 0.856 123.681 122.820 0.009 0.000 2.591 60 A HA 0.336 4.675 4.320 0.031 0.000 0.244 60 A C 1.689 179.286 177.584 0.023 0.000 1.031 60 A CA 1.050 53.096 52.037 0.015 0.000 0.767 60 A CB -1.294 17.714 19.000 0.013 0.000 0.942 60 A HN 0.422 nan 8.150 nan 0.000 0.514 61 G N 1.583 110.397 108.800 0.024 0.000 2.234 61 G HA2 -0.330 3.648 3.960 0.031 0.000 0.260 61 G HA3 -0.330 3.648 3.960 0.031 0.000 0.260 61 G C 0.823 175.741 174.900 0.030 0.000 0.987 61 G CA 0.969 46.086 45.100 0.029 0.000 0.625 61 G HN 0.951 nan 8.290 nan 0.000 0.532 62 E N 0.459 120.677 120.200 0.030 0.000 2.347 62 E HA 0.389 4.757 4.350 0.031 0.000 0.196 62 E C 1.508 178.113 176.600 0.007 0.000 1.008 62 E CA 1.278 57.703 56.400 0.041 0.000 0.852 62 E CB -0.159 29.577 29.700 0.061 0.000 0.783 62 E HN 1.779 nan 8.360 nan 0.000 0.505 63 G N 0.297 109.095 108.800 -0.004 0.000 2.566 63 G HA2 -0.245 3.734 3.960 0.031 0.000 0.599 63 G HA3 -0.245 3.734 3.960 0.031 0.000 0.599 63 G C -1.021 173.860 174.900 -0.030 0.000 1.292 63 G CA -0.550 44.536 45.100 -0.022 0.000 0.922 63 G HN 0.205 nan 8.290 nan 0.000 0.514 64 Q N 0.400 120.179 119.800 -0.035 0.000 2.289 64 Q HA 0.275 4.634 4.340 0.031 0.000 0.273 64 Q C 0.873 176.851 176.000 -0.037 0.000 1.029 64 Q CA 0.474 56.261 55.803 -0.027 0.000 0.896 64 Q CB 0.253 28.978 28.738 -0.023 0.000 1.182 64 Q HN 0.820 nan 8.270 nan 0.000 0.385 65 N N 3.559 122.250 118.700 -0.015 0.000 2.629 65 N HA -0.167 4.592 4.740 0.031 0.000 0.278 65 N C -2.347 173.141 175.510 -0.035 0.000 1.102 65 N CA -0.063 52.985 53.050 -0.003 0.000 0.759 65 N CB -0.175 38.321 38.487 0.016 0.000 0.911 65 N HN 0.422 nan 8.380 nan 0.000 0.553 66 P HA -0.183 nan 4.420 nan 0.000 0.217 66 P C 1.221 178.502 177.300 -0.030 0.000 1.151 66 P CA 2.313 65.378 63.100 -0.059 0.000 0.849 66 P CB -0.061 31.642 31.700 0.005 0.000 0.787 67 A N -0.033 122.775 122.820 -0.019 0.000 1.903 67 A HA -0.290 4.048 4.320 0.031 0.000 0.219 67 A C 2.416 179.985 177.584 -0.026 0.000 1.191 67 A CA 2.540 54.558 52.037 -0.033 0.000 0.638 67 A CB -1.245 17.723 19.000 -0.055 0.000 0.823 67 A HN 0.059 nan 8.150 nan 0.000 0.451 68 R N -0.107 120.384 120.500 -0.016 0.000 2.092 68 R HA -0.101 4.258 4.340 0.031 0.000 0.231 68 R C 2.206 178.484 176.300 -0.037 0.000 1.119 68 R CA 2.015 58.107 56.100 -0.013 0.000 0.970 68 R CB -0.607 29.693 30.300 -0.000 0.000 0.864 68 R HN 0.716 nan 8.270 nan 0.000 0.440 69 Q N -0.465 119.282 119.800 -0.088 0.000 2.050 69 Q HA -0.099 4.259 4.340 0.031 0.000 0.202 69 Q C 2.159 178.155 176.000 -0.008 0.000 0.980 69 Q CA 1.772 57.482 55.803 -0.155 0.000 0.840 69 Q CB -0.272 28.160 28.738 -0.510 0.000 0.898 69 Q HN 0.472 nan 8.270 nan 0.000 0.424 70 A N 1.295 124.150 122.820 0.058 0.000 1.883 70 A HA -0.178 4.160 4.320 0.031 0.000 0.217 70 A C 2.338 179.950 177.584 0.046 0.000 1.186 70 A CA 1.774 53.873 52.037 0.104 0.000 0.624 70 A CB -0.944 18.095 19.000 0.065 0.000 0.822 70 A HN 0.413 nan 8.150 nan 0.000 0.444 71 A N -0.899 121.929 122.820 0.013 0.000 1.883 71 A HA -0.149 4.190 4.320 0.031 0.000 0.217 71 A C 2.227 179.818 177.584 0.012 0.000 1.186 71 A CA 2.028 54.067 52.037 0.004 0.000 0.624 71 A CB -0.494 18.502 19.000 -0.007 0.000 0.822 71 A HN 0.457 nan 8.150 nan 0.000 0.444 72 M N -0.872 118.735 119.600 0.011 0.000 2.175 72 M HA -0.085 4.414 4.480 0.031 0.000 0.264 72 M C 2.122 178.435 176.300 0.022 0.000 1.063 72 M CA 1.789 57.095 55.300 0.011 0.000 1.119 72 M CB -0.853 31.747 32.600 0.000 0.000 1.377 72 M HN 0.539 nan 8.290 nan 0.000 0.415 73 K N 0.476 120.901 120.400 0.042 0.000 2.288 73 K HA 0.008 4.346 4.320 0.031 0.000 0.201 73 K C 1.707 178.330 176.600 0.037 0.000 1.048 73 K CA 1.060 57.379 56.287 0.054 0.000 0.956 73 K CB 0.064 32.627 32.500 0.104 0.000 0.746 73 K HN 0.221 nan 8.250 nan 0.000 0.461 74 A N -0.042 122.797 122.820 0.031 0.000 2.167 74 A HA 0.182 4.520 4.320 0.031 0.000 0.214 74 A C 1.503 179.095 177.584 0.013 0.000 1.151 74 A CA 0.889 52.939 52.037 0.021 0.000 0.735 74 A CB -0.443 18.567 19.000 0.016 0.000 0.802 74 A HN 0.530 nan 8.150 nan 0.000 0.467 75 G N -1.733 107.075 108.800 0.013 0.000 2.175 75 G HA2 -0.212 3.767 3.960 0.031 0.000 0.244 75 G HA3 -0.212 3.767 3.960 0.031 0.000 0.244 75 G C 0.265 175.169 174.900 0.008 0.000 0.982 75 G CA 0.045 45.151 45.100 0.009 0.000 0.641 75 G HN 0.797 nan 8.290 nan 0.000 0.527 76 V N 3.524 123.442 119.914 0.007 0.000 2.617 76 V HA 0.278 4.417 4.120 0.031 0.000 0.304 76 V C -0.696 175.402 176.094 0.007 0.000 1.040 76 V CA -0.079 62.225 62.300 0.006 0.000 1.149 76 V CB 0.705 32.531 31.823 0.004 0.000 0.914 76 V HN 0.353 nan 8.190 nan 0.000 0.487 77 P HA 0.128 nan 4.420 nan 0.000 0.274 77 P C 0.456 177.761 177.300 0.009 0.000 1.231 77 P CA -0.510 62.594 63.100 0.008 0.000 0.790 77 P CB 0.586 32.290 31.700 0.007 0.000 0.951 78 Q N 0.696 120.501 119.800 0.008 0.000 2.297 78 Q HA -0.213 4.146 4.340 0.031 0.000 0.208 78 Q C 0.796 176.803 176.000 0.011 0.000 0.981 78 Q CA 1.634 57.442 55.803 0.008 0.000 0.876 78 Q CB -0.490 28.252 28.738 0.006 0.000 0.921 78 Q HN 0.339 nan 8.270 nan 0.000 0.446 79 E N 1.470 121.677 120.200 0.011 0.000 2.204 79 E HA 0.060 4.429 4.350 0.031 0.000 0.194 79 E C 0.596 177.207 176.600 0.018 0.000 0.989 79 E CA 0.912 57.319 56.400 0.012 0.000 0.824 79 E CB -0.096 29.610 29.700 0.010 0.000 0.756 79 E HN 0.545 nan 8.360 nan 0.000 0.477 80 A N 0.444 123.276 122.820 0.019 0.000 2.280 80 A HA 0.482 4.820 4.320 0.031 0.000 0.268 80 A C 0.555 178.162 177.584 0.039 0.000 1.111 80 A CA 0.081 52.135 52.037 0.027 0.000 0.814 80 A CB 0.238 19.251 19.000 0.022 0.000 1.093 80 A HN 0.189 nan 8.150 nan 0.000 0.498 81 T N -2.871 111.719 114.554 0.059 0.000 2.916 81 T HA 0.813 5.181 4.350 0.031 0.000 0.292 81 T C -0.522 174.248 174.700 0.117 0.000 1.064 81 T CA -0.088 62.068 62.100 0.094 0.000 1.011 81 T CB 1.751 70.692 68.868 0.120 0.000 1.152 81 T HN 2.017 nan 8.240 nan 0.000 0.510 82 A N 1.446 124.361 122.820 0.158 0.000 2.574 82 A HA 0.825 5.163 4.320 0.031 0.000 0.297 82 A C -1.692 176.048 177.584 0.259 0.000 1.062 82 A CA -1.067 51.038 52.037 0.114 0.000 0.686 82 A CB 1.453 20.469 19.000 0.026 0.000 1.285 82 A HN 1.161 nan 8.150 nan 0.000 0.403 83 W N 0.861 122.148 121.300 -0.022 0.000 3.248 83 W HA 0.687 5.373 4.660 0.044 0.000 0.311 83 W C -0.333 176.171 176.519 -0.024 0.000 1.258 83 W CA -0.805 56.526 57.345 -0.023 0.000 1.191 83 W CB 0.869 30.316 29.460 -0.022 0.000 1.389 83 W HN 1.208 nan 8.180 nan 0.000 0.561 84 G N 1.415 110.326 108.800 0.186 0.000 2.461 84 G HA2 0.804 4.783 3.960 0.031 0.000 0.329 84 G HA3 0.804 4.783 3.960 0.031 0.000 0.329 84 G C -1.070 173.941 174.900 0.185 0.000 1.170 84 G CA -0.951 44.185 45.100 0.059 0.000 0.935 84 G HN 0.598 nan 8.290 nan 0.000 0.492 85 M N -0.552 119.091 119.600 0.072 0.000 2.644 85 M HA 0.612 5.110 4.480 0.031 0.000 0.273 85 M C -1.410 174.921 176.300 0.051 0.000 1.253 85 M CA -1.172 54.204 55.300 0.127 0.000 0.852 85 M CB 2.291 35.012 32.600 0.202 0.000 1.708 85 M HN 0.354 nan 8.290 nan 0.000 0.471 86 N N 0.939 119.675 118.700 0.061 0.000 2.558 86 N HA 0.344 5.102 4.740 0.031 0.000 0.285 86 N C -1.864 173.672 175.510 0.044 0.000 1.112 86 N CA -0.079 52.992 53.050 0.034 0.000 0.857 86 N CB 1.735 40.237 38.487 0.025 0.000 1.376 86 N HN 0.928 nan 8.380 nan 0.000 0.526 87 Q N 5.180 125.003 119.800 0.039 0.000 2.318 87 Q HA 0.333 4.692 4.340 0.031 0.000 0.371 87 Q C 0.191 176.220 176.000 0.047 0.000 0.896 87 Q CA -0.331 55.503 55.803 0.053 0.000 1.134 87 Q CB 0.038 28.815 28.738 0.065 0.000 1.329 87 Q HN 0.799 nan 8.270 nan 0.000 0.413 88 L N -2.004 119.238 121.223 0.032 0.000 6.519 88 L HA -0.539 3.820 4.340 0.031 0.000 0.053 88 L C 1.383 178.273 176.870 0.032 0.000 1.992 88 L CA 1.553 56.411 54.840 0.030 0.000 1.661 88 L CB -1.488 40.603 42.059 0.053 0.000 2.744 88 L HN 0.468 nan 8.230 nan 0.000 1.041 89 C N 0.117 119.460 119.300 0.072 0.000 2.419 89 C HA -0.041 4.438 4.460 0.031 0.000 0.283 89 C C 2.287 177.291 174.990 0.022 0.000 1.373 89 C CA 0.656 59.728 59.018 0.090 0.000 1.781 89 C CB -1.805 26.027 27.740 0.153 0.000 1.886 89 C HN 0.852 nan 8.230 nan 0.000 0.520 90 G N 0.272 109.095 108.800 0.038 0.000 2.813 90 G HA2 0.002 3.981 3.960 0.031 0.000 0.209 90 G HA3 0.002 3.981 3.960 0.031 0.000 0.209 90 G C 1.563 176.468 174.900 0.009 0.000 1.150 90 G CA 0.673 45.793 45.100 0.032 0.000 0.785 90 G HN 0.526 nan 8.290 nan 0.000 0.535 91 S N 1.001 116.700 115.700 -0.002 0.000 2.372 91 S HA -0.171 4.318 4.470 0.031 0.000 0.227 91 S C 2.521 177.090 174.600 -0.053 0.000 1.044 91 S CA 1.495 59.681 58.200 -0.023 0.000 1.050 91 S CB -0.617 62.566 63.200 -0.028 0.000 0.901 91 S HN 0.511 nan 8.310 nan 0.000 0.447 92 G N 0.940 109.708 108.800 -0.054 0.000 2.432 92 G HA2 -0.130 3.849 3.960 0.031 0.000 0.219 92 G HA3 -0.130 3.849 3.960 0.031 0.000 0.219 92 G C 1.360 176.221 174.900 -0.066 0.000 1.135 92 G CA 0.762 45.822 45.100 -0.066 0.000 0.767 92 G HN 0.382 nan 8.290 nan 0.000 0.550 93 L N 0.333 121.528 121.223 -0.046 0.000 2.049 93 L HA 0.261 4.620 4.340 0.031 0.000 0.203 93 L C 2.714 179.531 176.870 -0.087 0.000 1.074 93 L CA 1.539 56.354 54.840 -0.041 0.000 0.749 93 L CB -0.706 41.357 42.059 0.007 0.000 0.907 93 L HN 0.151 nan 8.230 nan 0.000 0.439 94 R N 0.344 120.798 120.500 -0.077 0.000 2.119 94 R HA -0.169 4.189 4.340 0.031 0.000 0.246 94 R C 2.144 178.319 176.300 -0.207 0.000 1.146 94 R CA 1.848 57.860 56.100 -0.147 0.000 0.962 94 R CB -1.016 29.248 30.300 -0.060 0.000 0.863 94 R HN 0.485 nan 8.270 nan 0.000 0.442 95 A N -0.542 122.178 122.820 -0.166 0.000 1.940 95 A HA -0.133 4.205 4.320 0.031 0.000 0.219 95 A C 2.339 179.792 177.584 -0.219 0.000 1.176 95 A CA 1.867 53.776 52.037 -0.215 0.000 0.631 95 A CB -0.657 18.207 19.000 -0.226 0.000 0.814 95 A HN 0.205 nan 8.150 nan 0.000 0.446 96 V N -0.381 119.421 119.914 -0.186 0.000 2.358 96 V HA -0.210 3.928 4.120 0.031 0.000 0.246 96 V C 3.030 178.990 176.094 -0.222 0.000 1.047 96 V CA 1.810 64.011 62.300 -0.166 0.000 1.035 96 V CB -1.191 30.563 31.823 -0.116 0.000 0.658 96 V HN 0.622 nan 8.190 nan 0.000 0.452 97 A N -0.131 122.480 122.820 -0.348 0.000 1.902 97 A HA -0.150 4.188 4.320 0.031 0.000 0.217 97 A C 2.218 179.518 177.584 -0.473 0.000 1.181 97 A CA 1.755 53.424 52.037 -0.613 0.000 0.623 97 A CB -0.525 17.715 19.000 -1.267 0.000 0.818 97 A HN 0.495 nan 8.150 nan 0.000 0.443 98 L N -0.706 120.311 121.223 -0.343 0.000 2.046 98 L HA -0.121 4.238 4.340 0.031 0.000 0.208 98 L C 2.874 179.707 176.870 -0.063 0.000 1.077 98 L CA 1.111 55.867 54.840 -0.140 0.000 0.747 98 L CB -0.891 41.164 42.059 -0.007 0.000 0.896 98 L HN 0.487 nan 8.230 nan 0.000 0.432 99 G N -0.244 108.490 108.800 -0.110 0.000 2.446 99 G HA2 -0.333 3.646 3.960 0.031 0.000 0.217 99 G HA3 -0.333 3.646 3.960 0.031 0.000 0.217 99 G C 1.606 176.474 174.900 -0.054 0.000 1.168 99 G CA 0.886 45.941 45.100 -0.074 0.000 0.771 99 G HN 0.243 nan 8.290 nan 0.000 0.551 100 M N 0.346 119.891 119.600 -0.091 0.000 2.213 100 M HA -0.068 4.431 4.480 0.031 0.000 0.263 100 M C 2.403 178.687 176.300 -0.027 0.000 1.062 100 M CA 1.540 56.803 55.300 -0.061 0.000 1.105 100 M CB -0.454 32.096 32.600 -0.083 0.000 1.385 100 M HN 0.351 nan 8.290 nan 0.000 0.417 101 Q N -0.376 119.403 119.800 -0.034 0.000 2.172 101 Q HA -0.151 4.208 4.340 0.031 0.000 0.200 101 Q C 2.013 178.032 176.000 0.032 0.000 0.964 101 Q CA 1.055 56.866 55.803 0.013 0.000 0.855 101 Q CB -0.046 28.704 28.738 0.021 0.000 0.918 101 Q HN 0.549 nan 8.270 nan 0.000 0.444 102 Q N 0.583 120.406 119.800 0.039 0.000 2.096 102 Q HA -0.139 4.219 4.340 0.031 0.000 0.204 102 Q C 2.080 178.100 176.000 0.034 0.000 0.982 102 Q CA 1.296 57.130 55.803 0.051 0.000 0.850 102 Q CB -0.251 28.532 28.738 0.076 0.000 0.901 102 Q HN 0.478 nan 8.270 nan 0.000 0.422 103 I N 0.517 121.102 120.570 0.024 0.000 2.202 103 I HA -0.210 3.978 4.170 0.031 0.000 0.242 103 I C 2.341 178.471 176.117 0.021 0.000 1.091 103 I CA 0.976 62.288 61.300 0.019 0.000 1.368 103 I CB -0.459 37.548 38.000 0.011 0.000 1.058 103 I HN 0.057 nan 8.210 nan 0.000 0.410 104 A N 0.700 123.535 122.820 0.025 0.000 1.933 104 A HA -0.203 4.136 4.320 0.031 0.000 0.218 104 A C 2.256 179.858 177.584 0.029 0.000 1.175 104 A CA 2.249 54.303 52.037 0.030 0.000 0.628 104 A CB -1.127 17.897 19.000 0.040 0.000 0.814 104 A HN 0.525 nan 8.150 nan 0.000 0.444 105 T N -4.024 110.548 114.554 0.030 0.000 3.219 105 T HA 0.403 4.771 4.350 0.031 0.000 0.249 105 T C 1.259 175.971 174.700 0.021 0.000 1.099 105 T CA 0.957 63.073 62.100 0.027 0.000 0.988 105 T CB -0.257 68.628 68.868 0.028 0.000 0.999 105 T HN 1.687 nan 8.240 nan 0.000 0.550 106 G N 1.511 110.323 108.800 0.021 0.000 2.153 106 G HA2 -0.250 3.728 3.960 0.031 0.000 0.252 106 G HA3 -0.250 3.728 3.960 0.031 0.000 0.252 106 G C 0.510 175.420 174.900 0.018 0.000 0.994 106 G CA 0.336 45.447 45.100 0.017 0.000 0.698 106 G HN 0.550 nan 8.290 nan 0.000 0.521 107 D N 0.079 120.492 120.400 0.021 0.000 2.333 107 D HA 0.436 5.095 4.640 0.031 0.000 0.208 107 D C 1.330 177.646 176.300 0.027 0.000 0.984 107 D CA 1.426 55.439 54.000 0.022 0.000 0.873 107 D CB 0.467 41.281 40.800 0.024 0.000 0.935 107 D HN 0.969 nan 8.370 nan 0.000 0.521 108 A N -0.844 121.992 122.820 0.027 0.000 2.606 108 A HA 0.526 4.864 4.320 0.031 0.000 0.293 108 A C 0.373 177.969 177.584 0.020 0.000 1.082 108 A CA -0.426 51.627 52.037 0.027 0.000 0.685 108 A CB 1.441 20.464 19.000 0.038 0.000 1.284 108 A HN -0.119 nan 8.150 nan 0.000 0.408 109 S N -0.295 115.415 115.700 0.016 0.000 2.502 109 S HA 0.374 4.863 4.470 0.031 0.000 0.228 109 S C 0.320 174.925 174.600 0.008 0.000 1.061 109 S CA 0.684 58.891 58.200 0.012 0.000 0.935 109 S CB 0.006 63.212 63.200 0.011 0.000 0.809 109 S HN 0.542 nan 8.310 nan 0.000 0.510 110 I N 2.319 122.894 120.570 0.008 0.000 2.512 110 I HA 0.402 4.590 4.170 0.031 0.000 0.287 110 I C -1.485 174.631 176.117 -0.002 0.000 1.069 110 I CA -0.396 60.905 61.300 0.002 0.000 1.056 110 I CB 2.016 40.017 38.000 0.003 0.000 1.229 110 I HN 0.051 nan 8.210 nan 0.000 0.429 111 I N 6.669 127.232 120.570 -0.012 0.000 2.545 111 I HA 0.407 4.596 4.170 0.031 0.000 0.292 111 I C -0.361 175.731 176.117 -0.041 0.000 1.040 111 I CA -0.848 60.436 61.300 -0.027 0.000 1.068 111 I CB 2.253 40.233 38.000 -0.033 0.000 1.251 111 I HN 0.098 nan 8.210 nan 0.000 0.424 112 V N 4.931 124.812 119.914 -0.056 0.000 2.370 112 V HA 0.749 4.888 4.120 0.031 0.000 0.279 112 V C 0.313 176.340 176.094 -0.111 0.000 1.029 112 V CA -0.403 61.857 62.300 -0.066 0.000 0.870 112 V CB 1.315 33.106 31.823 -0.053 0.000 0.984 112 V HN 0.888 nan 8.190 nan 0.000 0.451 113 A N 3.638 126.393 122.820 -0.108 0.000 2.414 113 A HA 1.044 5.382 4.320 0.031 0.000 0.306 113 A C 0.159 177.671 177.584 -0.120 0.000 1.054 113 A CA 0.151 52.099 52.037 -0.149 0.000 0.724 113 A CB 2.092 21.000 19.000 -0.154 0.000 1.267 113 A HN 1.361 nan 8.150 nan 0.000 0.418 114 G N -0.337 108.378 108.800 -0.141 0.000 2.512 114 G HA2 0.689 4.667 3.960 0.031 0.000 0.181 114 G HA3 0.689 4.667 3.960 0.031 0.000 0.181 114 G C -0.188 174.641 174.900 -0.117 0.000 1.173 114 G CA 0.456 45.493 45.100 -0.106 0.000 0.988 114 G HN 2.116 nan 8.290 nan 0.000 0.485 115 G N -0.861 107.881 108.800 -0.096 0.000 2.608 115 G HA2 0.771 4.749 3.960 0.031 0.000 0.291 115 G HA3 0.771 4.749 3.960 0.031 0.000 0.291 115 G C -0.851 173.996 174.900 -0.088 0.000 1.425 115 G CA 0.189 45.232 45.100 -0.096 0.000 0.787 115 G HN 1.718 nan 8.290 nan 0.000 0.484 116 M N -0.931 118.617 119.600 -0.087 0.000 2.534 116 M HA 0.908 5.407 4.480 0.031 0.000 0.280 116 M C -1.994 174.253 176.300 -0.089 0.000 1.217 116 M CA -0.923 54.320 55.300 -0.095 0.000 0.893 116 M CB 2.695 35.236 32.600 -0.097 0.000 1.730 116 M HN 0.515 nan 8.290 nan 0.000 0.483 117 E N 0.878 121.020 120.200 -0.098 0.000 2.397 117 E HA 0.430 4.799 4.350 0.031 0.000 0.293 117 E C -1.999 174.558 176.600 -0.072 0.000 0.930 117 E CA -0.082 56.269 56.400 -0.082 0.000 0.793 117 E CB 2.316 31.958 29.700 -0.096 0.000 1.259 117 E HN 0.736 nan 8.360 nan 0.000 0.406 118 S N 5.367 121.038 115.700 -0.049 0.000 2.577 118 S HA 0.298 4.786 4.470 0.031 0.000 0.294 118 S C 0.790 175.407 174.600 0.028 0.000 1.161 118 S CA -0.414 57.778 58.200 -0.014 0.000 1.143 118 S CB 0.199 63.380 63.200 -0.031 0.000 0.991 118 S HN 0.707 nan 8.310 nan 0.000 0.475 119 M N 2.567 122.206 119.600 0.064 0.000 2.296 119 M HA -0.038 4.460 4.480 0.031 0.000 0.265 119 M C 2.206 178.682 176.300 0.294 0.000 1.064 119 M CA 1.008 56.385 55.300 0.128 0.000 1.109 119 M CB -0.395 32.246 32.600 0.069 0.000 1.396 119 M HN 0.582 nan 8.290 nan 0.000 0.430 120 S N 0.346 116.186 115.700 0.233 0.000 2.382 120 S HA -0.028 4.461 4.470 0.031 0.000 0.228 120 S C 1.787 176.400 174.600 0.022 0.000 1.027 120 S CA 1.102 59.324 58.200 0.035 0.000 0.991 120 S CB -0.092 63.059 63.200 -0.081 0.000 0.823 120 S HN 0.432 nan 8.310 nan 0.000 0.469 121 M N 0.947 120.571 119.600 0.040 0.000 2.556 121 M HA 0.259 4.757 4.480 0.031 0.000 0.245 121 M C 0.832 177.160 176.300 0.045 0.000 1.128 121 M CA -0.062 55.256 55.300 0.030 0.000 1.069 121 M CB -1.260 31.349 32.600 0.016 0.000 1.469 121 M HN 0.160 nan 8.290 nan 0.000 0.494 122 A N 3.535 126.390 122.820 0.058 0.000 2.546 122 A HA 0.281 4.620 4.320 0.031 0.000 0.243 122 A C -2.008 175.602 177.584 0.043 0.000 1.063 122 A CA -0.579 51.482 52.037 0.041 0.000 0.757 122 A CB -0.755 18.264 19.000 0.031 0.000 0.991 122 A HN 0.161 nan 8.150 nan 0.000 0.503 123 P HA 0.432 nan 4.420 nan 0.000 0.283 123 P C -0.798 176.514 177.300 0.020 0.000 1.278 123 P CA -0.438 62.708 63.100 0.076 0.000 0.834 123 P CB 0.770 32.515 31.700 0.075 0.000 1.150 124 H N -1.007 118.096 119.070 0.056 0.000 2.505 124 H HA 0.497 5.072 4.556 0.031 0.000 0.355 124 H C 0.472 175.839 175.328 0.064 0.000 1.179 124 H CA 0.304 56.389 56.048 0.063 0.000 1.343 124 H CB 0.448 30.247 29.762 0.063 0.000 1.501 124 H HN 0.688 nan 8.280 nan 0.000 0.569 125 C N 0.029 119.434 119.300 0.175 0.000 3.320 125 C HA 0.960 5.439 4.460 0.031 0.000 0.335 125 C C -1.266 173.811 174.990 0.146 0.000 1.430 125 C CA -0.393 58.703 59.018 0.131 0.000 1.271 125 C CB 0.695 28.484 27.740 0.081 0.000 1.609 125 C HN 1.076 nan 8.230 nan 0.000 0.457 126 A N 0.336 123.226 122.820 0.118 0.000 2.577 126 A HA 0.650 4.988 4.320 0.031 0.000 0.297 126 A C -1.318 176.296 177.584 0.049 0.000 1.060 126 A CA -0.202 51.898 52.037 0.105 0.000 0.697 126 A CB 0.627 19.720 19.000 0.154 0.000 1.281 126 A HN 1.425 nan 8.150 nan 0.000 0.402 127 H N 2.945 121.981 119.070 -0.056 0.000 2.800 127 H HA 0.507 5.081 4.556 0.031 0.000 0.291 127 H C -0.679 174.558 175.328 -0.151 0.000 1.076 127 H CA 0.208 56.208 56.048 -0.080 0.000 1.452 127 H CB 0.580 30.307 29.762 -0.058 0.000 1.461 127 H HN 0.530 nan 8.280 nan 0.000 0.488 128 L N 5.149 126.036 121.223 -0.559 0.000 3.333 128 L HA 0.238 4.597 4.340 0.031 0.000 0.299 128 L C 2.119 178.723 176.870 -0.444 0.000 1.256 128 L CA -0.135 54.414 54.840 -0.486 0.000 1.037 128 L CB 0.328 42.192 42.059 -0.325 0.000 1.423 128 L HN 0.510 nan 8.230 nan 0.000 0.605 129 R N 0.652 120.778 120.500 -0.623 0.000 2.090 129 R HA -0.001 4.358 4.340 0.031 0.000 0.228 129 R C 1.992 178.165 176.300 -0.210 0.000 1.110 129 R CA 1.365 57.277 56.100 -0.314 0.000 0.973 129 R CB -0.118 30.079 30.300 -0.171 0.000 0.869 129 R HN 0.369 nan 8.270 nan 0.000 0.440 130 G N -0.123 108.535 108.800 -0.236 0.000 3.088 130 G HA2 0.302 4.281 3.960 0.031 0.000 0.212 130 G HA3 0.302 4.281 3.960 0.031 0.000 0.212 130 G C 0.469 175.302 174.900 -0.112 0.000 1.173 130 G CA 0.311 45.347 45.100 -0.105 0.000 0.779 130 G HN 0.543 nan 8.290 nan 0.000 0.540 131 G N -1.108 107.591 108.800 -0.167 0.000 2.750 131 G HA2 -0.049 3.930 3.960 0.031 0.000 0.228 131 G HA3 -0.049 3.930 3.960 0.031 0.000 0.228 131 G C -0.540 174.265 174.900 -0.157 0.000 1.367 131 G CA -0.212 44.800 45.100 -0.147 0.000 0.871 131 G HN 0.960 nan 8.290 nan 0.000 0.560 132 V N 1.789 121.634 119.914 -0.116 0.000 2.516 132 V HA 0.284 4.423 4.120 0.031 0.000 0.271 132 V C 1.232 177.322 176.094 -0.006 0.000 0.992 132 V CA -0.235 62.019 62.300 -0.075 0.000 0.857 132 V CB 1.131 32.888 31.823 -0.111 0.000 1.047 132 V HN 0.835 nan 8.190 nan 0.000 0.455 133 K N 2.961 123.360 120.400 -0.002 0.000 2.030 133 K HA -0.148 4.191 4.320 0.031 0.000 0.222 133 K C 0.637 177.254 176.600 0.028 0.000 1.056 133 K CA 2.319 58.612 56.287 0.010 0.000 0.957 133 K CB -0.112 32.394 32.500 0.011 0.000 0.727 133 K HN 0.805 nan 8.250 nan 0.000 0.452 134 M N -3.614 116.011 119.600 0.041 0.000 2.490 134 M HA 0.486 4.985 4.480 0.031 0.000 0.286 134 M C -0.687 175.653 176.300 0.066 0.000 1.185 134 M CA -0.016 55.316 55.300 0.052 0.000 0.912 134 M CB 2.481 35.103 32.600 0.036 0.000 1.744 134 M HN 0.341 nan 8.290 nan 0.000 0.494 135 G N 1.618 110.462 108.800 0.074 0.000 2.570 135 G HA2 0.020 3.999 3.960 0.031 0.000 0.686 135 G HA3 0.020 3.999 3.960 0.031 0.000 0.686 135 G C -1.653 173.311 174.900 0.107 0.000 1.257 135 G CA -0.624 44.520 45.100 0.072 0.000 0.846 135 G HN 0.957 nan 8.290 nan 0.000 0.627 136 D N -0.422 120.017 120.400 0.066 0.000 2.362 136 D HA 0.591 5.250 4.640 0.031 0.000 0.238 136 D C 0.514 176.897 176.300 0.138 0.000 1.212 136 D CA 1.218 55.233 54.000 0.026 0.000 0.902 136 D CB 0.535 41.319 40.800 -0.027 0.000 1.180 136 D HN 0.804 nan 8.370 nan 0.000 0.445 137 F N -2.465 117.497 119.950 0.020 0.000 2.619 137 F HA 0.491 5.036 4.527 0.031 0.000 0.308 137 F C -0.649 175.171 175.800 0.033 0.000 1.097 137 F CA -1.291 56.725 58.000 0.027 0.000 0.953 137 F CB 1.206 40.221 39.000 0.025 0.000 1.287 137 F HN -0.111 nan 8.300 nan 0.000 0.446 138 K N 3.520 124.046 120.400 0.210 0.000 2.249 138 K HA 0.370 4.708 4.320 0.031 0.000 0.280 138 K C -0.476 176.267 176.600 0.239 0.000 1.033 138 K CA -0.676 55.686 56.287 0.124 0.000 0.946 138 K CB 0.943 33.515 32.500 0.119 0.000 1.005 138 K HN 0.586 nan 8.250 nan 0.000 0.469 139 M N 4.521 124.212 119.600 0.151 0.000 2.135 139 M HA 0.187 4.685 4.480 0.031 0.000 0.345 139 M C -0.335 176.106 176.300 0.235 0.000 1.340 139 M CA -0.492 54.941 55.300 0.221 0.000 1.162 139 M CB 0.169 32.867 32.600 0.163 0.000 1.570 139 M HN 0.382 nan 8.290 nan 0.000 0.454 140 I N 2.663 123.349 120.570 0.192 0.000 2.474 140 I HA 0.085 4.273 4.170 0.031 0.000 0.287 140 I C 0.642 176.777 176.117 0.028 0.000 1.048 140 I CA -0.326 61.046 61.300 0.120 0.000 1.383 140 I CB 0.501 38.548 38.000 0.078 0.000 1.412 140 I HN 0.482 nan 8.210 nan 0.000 0.531 141 D N 4.775 125.123 120.400 -0.086 0.000 2.352 141 D HA 0.022 4.681 4.640 0.031 0.000 0.245 141 D C 1.373 177.562 176.300 -0.185 0.000 1.224 141 D CA -0.089 53.681 54.000 -0.384 0.000 0.879 141 D CB 1.048 41.670 40.800 -0.297 0.000 1.057 141 D HN 0.710 nan 8.370 nan 0.000 0.491 142 T N 1.498 115.955 114.554 -0.161 0.000 2.849 142 T HA -0.254 4.115 4.350 0.031 0.000 0.270 142 T C 1.971 176.630 174.700 -0.068 0.000 1.066 142 T CA 0.969 63.023 62.100 -0.076 0.000 1.130 142 T CB -0.213 68.629 68.868 -0.042 0.000 0.864 142 T HN 0.501 nan 8.240 nan 0.000 0.481 143 M N 0.376 119.929 119.600 -0.077 0.000 2.086 143 M HA -0.035 4.463 4.480 0.031 0.000 0.261 143 M C 1.944 178.207 176.300 -0.063 0.000 1.067 143 M CA 1.802 57.068 55.300 -0.058 0.000 1.116 143 M CB -0.211 32.369 32.600 -0.034 0.000 1.348 143 M HN 0.176 nan 8.290 nan 0.000 0.407 144 I N 0.467 121.006 120.570 -0.051 0.000 2.233 144 I HA -0.221 3.968 4.170 0.031 0.000 0.243 144 I C 2.376 178.472 176.117 -0.035 0.000 1.093 144 I CA 1.371 62.658 61.300 -0.023 0.000 1.380 144 I CB -1.442 36.574 38.000 0.027 0.000 1.067 144 I HN 0.333 nan 8.210 nan 0.000 0.413 145 K N 1.544 121.922 120.400 -0.036 0.000 2.001 145 K HA -0.155 4.184 4.320 0.031 0.000 0.208 145 K C 1.461 178.027 176.600 -0.057 0.000 1.048 145 K CA 1.729 57.993 56.287 -0.038 0.000 0.932 145 K CB -0.132 32.350 32.500 -0.029 0.000 0.715 145 K HN 0.191 nan 8.250 nan 0.000 0.437 146 D N -1.529 118.837 120.400 -0.056 0.000 2.354 146 D HA 0.096 4.755 4.640 0.031 0.000 0.209 146 D C 1.357 177.622 176.300 -0.059 0.000 1.015 146 D CA 0.904 54.870 54.000 -0.057 0.000 0.867 146 D CB 0.792 41.565 40.800 -0.045 0.000 0.933 146 D HN 0.453 nan 8.370 nan 0.000 0.520 147 G N -0.098 108.662 108.800 -0.067 0.000 2.798 147 G HA2 0.121 4.100 3.960 0.031 0.000 0.200 147 G HA3 0.121 4.100 3.960 0.031 0.000 0.200 147 G C 1.329 176.179 174.900 -0.084 0.000 1.092 147 G CA -0.068 44.988 45.100 -0.073 0.000 0.800 147 G HN 0.167 nan 8.290 nan 0.000 0.566 148 L N 0.782 121.933 121.223 -0.120 0.000 2.920 148 L HA 0.306 4.665 4.340 0.031 0.000 0.257 148 L C 0.190 176.890 176.870 -0.285 0.000 1.150 148 L CA 0.149 54.846 54.840 -0.237 0.000 0.959 148 L CB 1.123 42.999 42.059 -0.306 0.000 1.321 148 L HN -0.073 nan 8.230 nan 0.000 0.555 149 T N 0.010 114.484 114.554 -0.133 0.000 2.795 149 T HA 0.178 4.547 4.350 0.031 0.000 0.282 149 T C -0.543 174.119 174.700 -0.064 0.000 0.980 149 T CA -0.335 61.725 62.100 -0.066 0.000 1.012 149 T CB 1.968 70.818 68.868 -0.030 0.000 0.936 149 T HN -0.002 nan 8.240 nan 0.000 0.457 150 D N 1.532 121.918 120.400 -0.023 0.000 2.389 150 D HA 0.371 5.030 4.640 0.031 0.000 0.247 150 D C 0.938 177.112 176.300 -0.209 0.000 1.128 150 D CA -0.301 53.665 54.000 -0.056 0.000 0.884 150 D CB 0.745 41.571 40.800 0.045 0.000 1.194 150 D HN 0.514 nan 8.370 nan 0.000 0.441 151 A N 2.879 125.443 122.820 -0.427 0.000 2.169 151 A HA 0.060 4.399 4.320 0.031 0.000 0.212 151 A C 1.154 178.283 177.584 -0.759 0.000 1.153 151 A CA 0.434 52.082 52.037 -0.648 0.000 0.756 151 A CB -0.351 18.130 19.000 -0.865 0.000 0.813 151 A HN 0.617 nan 8.150 nan 0.000 0.471 152 F N -3.083 116.708 119.950 -0.265 0.000 2.500 152 F HA 0.206 4.751 4.527 0.030 0.000 0.285 152 F C 1.538 176.924 175.800 -0.689 0.000 1.088 152 F CA 0.479 58.182 58.000 -0.495 0.000 1.432 152 F CB -0.152 38.468 39.000 -0.632 0.000 1.131 152 F HN 0.200 nan 8.300 nan 0.000 0.582 153 Y N -0.536 119.668 120.300 -0.161 0.000 2.442 153 Y HA 0.445 5.013 4.550 0.031 0.000 0.250 153 Y C 1.976 177.580 175.900 -0.494 0.000 1.113 153 Y CA -0.005 57.854 58.100 -0.400 0.000 1.273 153 Y CB 0.231 38.265 38.460 -0.711 0.000 1.138 153 Y HN 0.134 nan 8.280 nan 0.000 0.522 154 G N -0.092 108.544 108.800 -0.273 0.000 2.205 154 G HA2 -0.340 3.639 3.960 0.031 0.000 0.261 154 G HA3 -0.340 3.639 3.960 0.031 0.000 0.261 154 G C -0.026 174.862 174.900 -0.019 0.000 0.980 154 G CA 0.431 45.452 45.100 -0.132 0.000 0.632 154 G HN 0.394 nan 8.290 nan 0.000 0.533 155 Y N 0.055 120.425 120.300 0.116 0.000 2.432 155 Y HA 0.809 5.377 4.550 0.030 0.000 0.322 155 Y C 0.686 176.651 175.900 0.108 0.000 1.246 155 Y CA -2.647 55.523 58.100 0.118 0.000 1.268 155 Y CB 0.190 38.715 38.460 0.108 0.000 1.276 155 Y HN 0.285 nan 8.280 nan 0.000 0.499 156 H N 2.166 121.413 119.070 0.294 0.000 2.836 156 H HA 0.049 4.624 4.556 0.031 0.000 0.368 156 H C 1.052 176.395 175.328 0.026 0.000 1.164 156 H CA 0.211 56.348 56.048 0.149 0.000 1.425 156 H CB 1.012 30.881 29.762 0.178 0.000 1.414 156 H HN 0.816 nan 8.280 nan 0.000 0.614 157 M N 2.774 122.333 119.600 -0.068 0.000 2.202 157 M HA -0.102 4.396 4.480 0.031 0.000 0.262 157 M C 2.329 178.443 176.300 -0.310 0.000 1.063 157 M CA 1.450 56.761 55.300 0.018 0.000 1.097 157 M CB -1.498 31.200 32.600 0.165 0.000 1.382 157 M HN 0.798 nan 8.290 nan 0.000 0.413 158 G N -0.804 107.740 108.800 -0.426 0.000 2.470 158 G HA2 -0.175 3.804 3.960 0.031 0.000 0.220 158 G HA3 -0.175 3.804 3.960 0.031 0.000 0.220 158 G C 1.553 175.730 174.900 -1.205 0.000 1.121 158 G CA 1.375 45.432 45.100 -1.738 0.000 0.766 158 G HN 0.413 nan 8.290 nan 0.000 0.553 159 T N 0.669 114.789 114.554 -0.723 0.000 2.896 159 T HA -0.094 4.275 4.350 0.031 0.000 0.263 159 T C 2.821 177.182 174.700 -0.566 0.000 1.050 159 T CA 1.804 63.563 62.100 -0.568 0.000 1.140 159 T CB -0.401 68.066 68.868 -0.669 0.000 0.877 159 T HN 0.556 nan 8.240 nan 0.000 0.457 160 T N 0.739 115.031 114.554 -0.436 0.000 2.929 160 T HA 0.048 4.417 4.350 0.031 0.000 0.271 160 T C 2.086 176.593 174.700 -0.321 0.000 1.085 160 T CA 1.096 63.040 62.100 -0.260 0.000 1.125 160 T CB -0.370 68.457 68.868 -0.067 0.000 0.874 160 T HN 0.295 nan 8.240 nan 0.000 0.494 161 A N 1.620 124.113 122.820 -0.545 0.000 1.898 161 A HA 0.026 4.365 4.320 0.031 0.000 0.214 161 A C 2.463 179.858 177.584 -0.316 0.000 1.183 161 A CA 1.015 52.726 52.037 -0.543 0.000 0.622 161 A CB -0.427 17.945 19.000 -1.047 0.000 0.824 161 A HN 0.440 nan 8.150 nan 0.000 0.444 162 E N 0.915 120.932 120.200 -0.305 0.000 2.049 162 E HA -0.225 4.144 4.350 0.031 0.000 0.198 162 E C 1.769 178.286 176.600 -0.137 0.000 1.007 162 E CA 1.475 57.769 56.400 -0.177 0.000 0.809 162 E CB -0.600 29.001 29.700 -0.165 0.000 0.749 162 E HN 0.559 nan 8.360 nan 0.000 0.450 163 N N 0.558 119.154 118.700 -0.174 0.000 2.069 163 N HA -0.168 4.591 4.740 0.031 0.000 0.196 163 N C 2.012 177.505 175.510 -0.028 0.000 1.024 163 N CA 1.386 54.370 53.050 -0.110 0.000 0.869 163 N CB -0.668 37.744 38.487 -0.125 0.000 1.035 163 N HN 0.044 nan 8.380 nan 0.000 0.434 164 V N 1.036 120.934 119.914 -0.027 0.000 2.379 164 V HA -0.093 4.046 4.120 0.031 0.000 0.245 164 V C 2.401 178.574 176.094 0.133 0.000 1.044 164 V CA 1.527 63.877 62.300 0.084 0.000 1.036 164 V CB -0.987 30.813 31.823 -0.039 0.000 0.664 164 V HN 0.318 nan 8.190 nan 0.000 0.453 165 A N 0.154 122.983 122.820 0.015 0.000 1.908 165 A HA -0.263 4.076 4.320 0.031 0.000 0.218 165 A C 2.291 179.914 177.584 0.065 0.000 1.181 165 A CA 2.164 54.218 52.037 0.029 0.000 0.627 165 A CB -0.408 18.582 19.000 -0.016 0.000 0.818 165 A HN 0.559 nan 8.150 nan 0.000 0.445 166 K N -0.961 119.460 120.400 0.035 0.000 2.062 166 K HA -0.131 4.208 4.320 0.031 0.000 0.205 166 K C 2.378 178.996 176.600 0.031 0.000 1.051 166 K CA 1.425 57.724 56.287 0.020 0.000 0.941 166 K CB -0.175 32.318 32.500 -0.012 0.000 0.719 166 K HN 0.608 nan 8.250 nan 0.000 0.440 167 Q N -0.543 119.293 119.800 0.059 0.000 2.096 167 Q HA -0.179 4.180 4.340 0.031 0.000 0.204 167 Q C 0.893 176.841 176.000 -0.086 0.000 0.982 167 Q CA 1.737 57.537 55.803 -0.005 0.000 0.850 167 Q CB 0.058 28.833 28.738 0.062 0.000 0.901 167 Q HN 0.390 nan 8.270 nan 0.000 0.422 168 W N -0.018 121.253 121.300 -0.048 0.000 3.278 168 W HA 0.233 4.912 4.660 0.032 0.000 0.308 168 W C -0.087 176.410 176.519 -0.036 0.000 1.253 168 W CA -0.257 57.062 57.345 -0.043 0.000 1.759 168 W CB 0.631 30.062 29.460 -0.049 0.000 1.093 168 W HN 0.074 nan 8.180 nan 0.000 0.648 169 Q N 0.152 120.033 119.800 0.135 0.000 2.478 169 Q HA -0.195 4.163 4.340 0.031 0.000 0.286 169 Q C -0.455 175.593 176.000 0.079 0.000 1.299 169 Q CA 0.783 56.629 55.803 0.073 0.000 0.826 169 Q CB -2.230 26.531 28.738 0.040 0.000 1.199 169 Q HN 0.382 nan 8.270 nan 0.000 0.451 170 L N 1.548 122.823 121.223 0.085 0.000 2.278 170 L HA 0.212 4.571 4.340 0.031 0.000 0.287 170 L C 1.161 178.051 176.870 0.033 0.000 1.072 170 L CA -0.178 54.694 54.840 0.054 0.000 0.819 170 L CB 1.034 43.108 42.059 0.026 0.000 1.176 170 L HN 0.222 nan 8.230 nan 0.000 0.435 171 S N 2.326 118.046 115.700 0.033 0.000 2.579 171 S HA 0.101 4.589 4.470 0.031 0.000 0.275 171 S C 1.050 175.668 174.600 0.030 0.000 1.345 171 S CA -0.669 57.549 58.200 0.030 0.000 1.031 171 S CB 1.455 64.673 63.200 0.030 0.000 0.892 171 S HN 0.690 nan 8.310 nan 0.000 0.529 172 R N 1.409 121.927 120.500 0.029 0.000 2.096 172 R HA -0.158 4.200 4.340 0.031 0.000 0.240 172 R C 1.201 177.526 176.300 0.041 0.000 1.139 172 R CA 2.464 58.584 56.100 0.035 0.000 0.952 172 R CB -1.304 29.013 30.300 0.029 0.000 0.854 172 R HN 0.817 nan 8.270 nan 0.000 0.436 173 D N -0.122 120.300 120.400 0.038 0.000 2.097 173 D HA -0.169 4.489 4.640 0.031 0.000 0.195 173 D C 1.730 178.063 176.300 0.054 0.000 0.989 173 D CA 1.671 55.696 54.000 0.042 0.000 0.827 173 D CB -0.303 40.517 40.800 0.034 0.000 0.966 173 D HN 0.555 nan 8.370 nan 0.000 0.456 174 E N 0.299 120.530 120.200 0.053 0.000 2.110 174 E HA -0.228 4.140 4.350 0.031 0.000 0.193 174 E C 1.886 178.541 176.600 0.092 0.000 0.988 174 E CA 1.023 57.463 56.400 0.066 0.000 0.804 174 E CB 0.077 29.807 29.700 0.050 0.000 0.745 174 E HN 0.320 nan 8.360 nan 0.000 0.458 175 Q N 0.020 119.863 119.800 0.071 0.000 2.119 175 Q HA -0.148 4.211 4.340 0.031 0.000 0.201 175 Q C 1.717 177.806 176.000 0.148 0.000 0.972 175 Q CA 1.468 57.324 55.803 0.088 0.000 0.847 175 Q CB 0.107 28.877 28.738 0.054 0.000 0.903 175 Q HN 0.300 nan 8.270 nan 0.000 0.433 176 D N 0.446 120.910 120.400 0.107 0.000 2.149 176 D HA -0.083 4.576 4.640 0.031 0.000 0.201 176 D C 1.755 178.110 176.300 0.093 0.000 0.972 176 D CA 1.173 55.230 54.000 0.094 0.000 0.835 176 D CB -0.215 40.623 40.800 0.062 0.000 0.966 176 D HN 0.243 nan 8.370 nan 0.000 0.476 177 A N 0.532 123.409 122.820 0.096 0.000 1.883 177 A HA -0.195 4.143 4.320 0.031 0.000 0.217 177 A C 2.133 179.776 177.584 0.098 0.000 1.186 177 A CA 1.120 53.205 52.037 0.080 0.000 0.624 177 A CB -1.155 17.892 19.000 0.079 0.000 0.822 177 A HN 0.261 nan 8.150 nan 0.000 0.444 178 F N 0.891 120.848 119.950 0.012 0.000 2.161 178 F HA -0.139 4.406 4.527 0.030 0.000 0.300 178 F C 2.515 178.319 175.800 0.007 0.000 1.089 178 F CA 1.268 59.274 58.000 0.010 0.000 1.282 178 F CB -0.292 38.715 39.000 0.010 0.000 1.010 178 F HN 0.269 nan 8.300 nan 0.000 0.485 179 A N -0.238 122.698 122.820 0.194 0.000 1.858 179 A HA -0.155 4.184 4.320 0.031 0.000 0.216 179 A C 2.296 179.870 177.584 -0.017 0.000 1.190 179 A CA 2.082 54.180 52.037 0.102 0.000 0.617 179 A CB -1.399 17.672 19.000 0.118 0.000 0.827 179 A HN 0.238 nan 8.150 nan 0.000 0.443 180 V N -0.040 119.866 119.914 -0.014 0.000 2.343 180 V HA -0.260 3.878 4.120 0.031 0.000 0.247 180 V C 3.053 179.094 176.094 -0.088 0.000 1.051 180 V CA 1.964 64.239 62.300 -0.043 0.000 1.036 180 V CB -1.271 30.539 31.823 -0.022 0.000 0.654 180 V HN 0.634 nan 8.190 nan 0.000 0.451 181 A N -0.613 122.130 122.820 -0.127 0.000 1.902 181 A HA -0.255 4.084 4.320 0.031 0.000 0.217 181 A C 2.573 180.027 177.584 -0.217 0.000 1.181 181 A CA 2.318 54.251 52.037 -0.174 0.000 0.623 181 A CB -0.823 18.047 19.000 -0.217 0.000 0.818 181 A HN 0.503 nan 8.150 nan 0.000 0.443 182 S N -1.095 114.427 115.700 -0.297 0.000 2.356 182 S HA -0.214 4.274 4.470 0.031 0.000 0.223 182 S C 2.216 176.741 174.600 -0.125 0.000 1.032 182 S CA 1.627 59.678 58.200 -0.248 0.000 1.005 182 S CB -0.411 62.636 63.200 -0.254 0.000 0.867 182 S HN 0.586 nan 8.310 nan 0.000 0.449 183 Q N 1.198 120.934 119.800 -0.106 0.000 2.030 183 Q HA -0.115 4.244 4.340 0.031 0.000 0.204 183 Q C 2.080 178.022 176.000 -0.096 0.000 0.986 183 Q CA 1.806 57.555 55.803 -0.090 0.000 0.843 183 Q CB -0.942 27.743 28.738 -0.088 0.000 0.904 183 Q HN 0.726 nan 8.270 nan 0.000 0.420 184 N N 0.420 119.061 118.700 -0.098 0.000 2.120 184 N HA -0.135 4.624 4.740 0.031 0.000 0.188 184 N C 1.777 177.231 175.510 -0.093 0.000 1.024 184 N CA 0.760 53.753 53.050 -0.095 0.000 0.852 184 N CB -0.021 38.417 38.487 -0.081 0.000 1.003 184 N HN 0.190 nan 8.380 nan 0.000 0.424 185 K N 0.713 121.059 120.400 -0.091 0.000 2.097 185 K HA -0.053 4.286 4.320 0.031 0.000 0.206 185 K C 2.103 178.670 176.600 -0.055 0.000 1.049 185 K CA 1.057 57.297 56.287 -0.079 0.000 0.933 185 K CB -0.037 32.412 32.500 -0.084 0.000 0.717 185 K HN 0.166 nan 8.250 nan 0.000 0.442 186 A N 1.350 124.158 122.820 -0.020 0.000 1.897 186 A HA -0.181 4.157 4.320 0.031 0.000 0.215 186 A C 2.051 179.652 177.584 0.029 0.000 1.181 186 A CA 1.370 53.459 52.037 0.086 0.000 0.620 186 A CB -0.351 18.716 19.000 0.113 0.000 0.821 186 A HN 0.386 nan 8.150 nan 0.000 0.443 187 E N 0.159 120.306 120.200 -0.088 0.000 2.077 187 E HA -0.139 4.230 4.350 0.031 0.000 0.193 187 E C 2.094 178.603 176.600 -0.152 0.000 0.989 187 E CA 1.190 57.469 56.400 -0.201 0.000 0.800 187 E CB -0.293 29.210 29.700 -0.328 0.000 0.746 187 E HN 0.495 nan 8.360 nan 0.000 0.452 188 A N 1.309 124.053 122.820 -0.127 0.000 1.883 188 A HA -0.144 4.195 4.320 0.031 0.000 0.217 188 A C 2.456 179.947 177.584 -0.154 0.000 1.186 188 A CA 2.076 54.043 52.037 -0.117 0.000 0.624 188 A CB -0.981 17.959 19.000 -0.100 0.000 0.822 188 A HN 0.449 nan 8.150 nan 0.000 0.444 189 A N -0.967 121.729 122.820 -0.207 0.000 1.933 189 A HA -0.219 4.120 4.320 0.031 0.000 0.218 189 A C 2.206 179.496 177.584 -0.490 0.000 1.175 189 A CA 1.857 53.657 52.037 -0.396 0.000 0.628 189 A CB -0.576 18.093 19.000 -0.552 0.000 0.814 189 A HN 0.694 nan 8.150 nan 0.000 0.444 190 Q N -0.182 119.451 119.800 -0.279 0.000 2.050 190 Q HA -0.200 4.159 4.340 0.031 0.000 0.202 190 Q C 1.960 177.930 176.000 -0.049 0.000 0.980 190 Q CA 1.901 57.666 55.803 -0.063 0.000 0.840 190 Q CB -0.139 28.692 28.738 0.155 0.000 0.898 190 Q HN 0.669 nan 8.270 nan 0.000 0.424 191 K N 0.118 120.487 120.400 -0.053 0.000 2.147 191 K HA -0.127 4.212 4.320 0.031 0.000 0.205 191 K C 1.506 178.077 176.600 -0.049 0.000 1.049 191 K CA 1.267 57.540 56.287 -0.024 0.000 0.936 191 K CB 0.080 32.567 32.500 -0.022 0.000 0.722 191 K HN 0.235 nan 8.250 nan 0.000 0.446 192 D N -0.507 119.837 120.400 -0.093 0.000 2.348 192 D HA -0.019 4.640 4.640 0.031 0.000 0.216 192 D C 0.992 177.236 176.300 -0.094 0.000 0.970 192 D CA 0.979 54.924 54.000 -0.092 0.000 0.889 192 D CB 0.343 41.072 40.800 -0.117 0.000 0.912 192 D HN 0.421 nan 8.370 nan 0.000 0.524 193 G N 0.964 109.700 108.800 -0.107 0.000 2.136 193 G HA2 -0.356 3.622 3.960 0.031 0.000 0.242 193 G HA3 -0.356 3.622 3.960 0.031 0.000 0.242 193 G C 1.128 175.951 174.900 -0.128 0.000 0.989 193 G CA 0.131 45.182 45.100 -0.081 0.000 0.682 193 G HN 0.318 nan 8.290 nan 0.000 0.522 194 R N -1.059 119.280 120.500 -0.268 0.000 2.285 194 R HA 0.095 4.454 4.340 0.031 0.000 0.213 194 R C 1.417 177.558 176.300 -0.265 0.000 1.068 194 R CA 1.075 56.990 56.100 -0.309 0.000 1.004 194 R CB -0.208 29.847 30.300 -0.408 0.000 0.873 194 R HN 0.446 nan 8.270 nan 0.000 0.467 195 F N 0.154 120.080 119.950 -0.040 0.000 2.749 195 F HA 0.169 4.713 4.527 0.028 0.000 0.300 195 F C 1.730 177.467 175.800 -0.105 0.000 1.103 195 F CA -0.093 57.868 58.000 -0.065 0.000 1.342 195 F CB 0.034 39.013 39.000 -0.036 0.000 1.098 195 F HN -0.194 nan 8.300 nan 0.000 0.586 196 K N 0.397 120.829 120.400 0.054 0.000 2.057 196 K HA -0.166 4.172 4.320 0.031 0.000 0.207 196 K C 1.434 177.982 176.600 -0.086 0.000 1.049 196 K CA 1.703 57.990 56.287 -0.000 0.000 0.931 196 K CB -0.228 32.270 32.500 -0.003 0.000 0.714 196 K HN 0.116 nan 8.250 nan 0.000 0.440 197 D N 0.919 121.229 120.400 -0.150 0.000 2.092 197 D HA -0.195 4.464 4.640 0.031 0.000 0.193 197 D C 1.962 177.842 176.300 -0.701 0.000 0.994 197 D CA 1.596 55.412 54.000 -0.306 0.000 0.828 197 D CB -0.208 40.458 40.800 -0.224 0.000 0.963 197 D HN 0.472 nan 8.370 nan 0.000 0.450 198 E N 0.443 120.102 120.200 -0.901 0.000 2.107 198 E HA -0.077 4.291 4.350 0.031 0.000 0.191 198 E C 0.812 177.194 176.600 -0.363 0.000 0.982 198 E CA 0.317 56.109 56.400 -1.014 0.000 0.809 198 E CB -0.099 29.257 29.700 -0.572 0.000 0.756 198 E HN 0.235 nan 8.360 nan 0.000 0.459 199 I N 2.587 123.039 120.570 -0.196 0.000 2.496 199 I HA 0.044 4.233 4.170 0.031 0.000 0.285 199 I C -0.168 175.922 176.117 -0.045 0.000 1.080 199 I CA -0.496 60.759 61.300 -0.075 0.000 1.404 199 I CB 1.590 39.582 38.000 -0.015 0.000 1.403 199 I HN -0.020 nan 8.210 nan 0.000 0.539 200 V N 9.189 129.101 119.914 -0.005 0.000 2.427 200 V HA 0.467 4.605 4.120 0.031 0.000 0.286 200 V C -2.213 173.924 176.094 0.071 0.000 1.034 200 V CA -2.061 60.255 62.300 0.026 0.000 0.893 200 V CB 1.721 33.563 31.823 0.032 0.000 0.982 200 V HN 0.524 nan 8.190 nan 0.000 0.452 201 P HA 0.199 nan 4.420 nan 0.000 0.268 201 P C -1.353 176.036 177.300 0.148 0.000 1.205 201 P CA 0.200 63.361 63.100 0.101 0.000 0.771 201 P CB 0.239 31.971 31.700 0.052 0.000 0.858 202 F N 3.664 123.651 119.950 0.061 0.000 2.458 202 F HA 0.451 4.989 4.527 0.019 0.000 0.336 202 F C -0.573 175.265 175.800 0.064 0.000 1.114 202 F CA -0.979 57.043 58.000 0.037 0.000 0.987 202 F CB 0.847 39.846 39.000 -0.002 0.000 1.130 202 F HN 0.088 nan 8.300 nan 0.000 0.458 203 I N 7.398 127.512 120.570 -0.760 0.000 2.297 203 I HA 0.178 4.366 4.170 0.031 0.000 0.291 203 I C -0.429 175.335 176.117 -0.588 0.000 1.033 203 I CA -0.620 60.393 61.300 -0.479 0.000 1.253 203 I CB 0.926 38.711 38.000 -0.360 0.000 1.396 203 I HN 0.251 nan 8.210 nan 0.000 0.476 204 V N 7.884 127.757 119.914 -0.068 0.000 2.387 204 V HA 0.107 4.245 4.120 0.031 0.000 0.260 204 V C 0.861 176.967 176.094 0.019 0.000 1.054 204 V CA -0.676 61.698 62.300 0.124 0.000 0.967 204 V CB 0.007 31.998 31.823 0.281 0.000 1.036 204 V HN 0.619 nan 8.190 nan 0.000 0.481 205 K N 3.442 123.832 120.400 -0.017 0.000 2.401 205 K HA 0.474 4.813 4.320 0.031 0.000 0.278 205 K C 0.596 177.202 176.600 0.010 0.000 1.018 205 K CA 0.284 56.558 56.287 -0.023 0.000 0.981 205 K CB 0.923 33.404 32.500 -0.032 0.000 0.933 205 K HN 0.861 nan 8.250 nan 0.000 0.477 206 G N 0.848 109.649 108.800 0.002 0.000 2.798 206 G HA2 0.277 4.256 3.960 0.031 0.000 0.286 206 G HA3 0.277 4.256 3.960 0.031 0.000 0.286 206 G C 0.049 174.950 174.900 0.002 0.000 1.389 206 G CA -0.660 44.444 45.100 0.008 0.000 0.894 206 G HN 0.565 nan 8.290 nan 0.000 0.488 207 R N -0.575 119.927 120.500 0.003 0.000 2.250 207 R HA 0.220 4.579 4.340 0.031 0.000 0.194 207 R C 0.907 177.206 176.300 -0.001 0.000 0.927 207 R CA 0.312 56.413 56.100 0.001 0.000 1.052 207 R CB 0.133 30.434 30.300 0.002 0.000 1.055 207 R HN 0.424 nan 8.270 nan 0.000 0.537 208 K N 0.876 121.276 120.400 0.001 0.000 2.397 208 K HA 0.299 4.638 4.320 0.031 0.000 0.202 208 K C -0.362 176.238 176.600 -0.001 0.000 1.022 208 K CA 0.342 56.629 56.287 -0.001 0.000 1.141 208 K CB 1.292 33.792 32.500 -0.000 0.000 0.857 208 K HN 0.380 nan 8.250 nan 0.000 0.514 209 G N 1.491 110.290 108.800 -0.001 0.000 2.380 209 G HA2 -0.081 3.898 3.960 0.031 0.000 0.250 209 G HA3 -0.081 3.898 3.960 0.031 0.000 0.250 209 G C -1.602 173.297 174.900 -0.002 0.000 1.578 209 G CA -1.124 43.974 45.100 -0.003 0.000 0.974 209 G HN -0.037 nan 8.290 nan 0.000 0.680 210 D N 0.645 121.040 120.400 -0.008 0.000 2.423 210 D HA 0.404 5.062 4.640 0.031 0.000 0.238 210 D C 0.759 177.057 176.300 -0.003 0.000 1.142 210 D CA 0.651 54.643 54.000 -0.012 0.000 0.884 210 D CB 1.287 42.068 40.800 -0.032 0.000 1.199 210 D HN 0.419 nan 8.370 nan 0.000 0.438 211 I N 1.001 121.577 120.570 0.010 0.000 2.466 211 I HA 0.112 4.301 4.170 0.031 0.000 0.289 211 I C -0.012 176.128 176.117 0.038 0.000 1.026 211 I CA -0.554 60.761 61.300 0.025 0.000 1.078 211 I CB 2.077 40.100 38.000 0.039 0.000 1.249 211 I HN 0.004 nan 8.210 nan 0.000 0.429 212 T N 5.716 120.288 114.554 0.031 0.000 2.738 212 T HA 0.340 4.708 4.350 0.031 0.000 0.298 212 T C -0.110 174.640 174.700 0.082 0.000 0.962 212 T CA -0.343 61.784 62.100 0.045 0.000 0.972 212 T CB 0.855 69.734 68.868 0.018 0.000 0.928 212 T HN 0.179 nan 8.240 nan 0.000 0.474 213 V N 5.010 125.021 119.914 0.161 0.000 2.350 213 V HA 0.349 4.488 4.120 0.031 0.000 0.276 213 V C 0.424 176.618 176.094 0.167 0.000 1.028 213 V CA -0.636 61.759 62.300 0.158 0.000 0.860 213 V CB 1.137 33.095 31.823 0.225 0.000 0.990 213 V HN 0.982 nan 8.190 nan 0.000 0.453 214 D N 2.665 123.124 120.400 0.099 0.000 2.562 214 D HA 0.341 5.000 4.640 0.031 0.000 0.246 214 D C 0.052 176.395 176.300 0.072 0.000 1.347 214 D CA 0.128 54.181 54.000 0.089 0.000 0.800 214 D CB 0.822 41.663 40.800 0.068 0.000 1.111 214 D HN 0.552 nan 8.370 nan 0.000 0.508 215 A N 0.321 123.176 122.820 0.059 0.000 2.356 215 A HA 0.469 4.808 4.320 0.031 0.000 0.310 215 A C -0.755 176.851 177.584 0.038 0.000 1.075 215 A CA -0.750 51.325 52.037 0.063 0.000 0.746 215 A CB 1.072 20.112 19.000 0.067 0.000 1.221 215 A HN -0.015 nan 8.150 nan 0.000 0.443 216 D N 2.631 123.052 120.400 0.035 0.000 2.383 216 D HA 0.020 4.679 4.640 0.031 0.000 0.275 216 D C 1.162 177.494 176.300 0.054 0.000 1.344 216 D CA 0.594 54.598 54.000 0.006 0.000 0.984 216 D CB 0.747 41.504 40.800 -0.071 0.000 1.104 216 D HN 0.788 nan 8.370 nan 0.000 0.524 217 E N 1.600 121.821 120.200 0.033 0.000 2.502 217 E HA -0.183 4.186 4.350 0.031 0.000 0.194 217 E C 1.131 177.805 176.600 0.123 0.000 1.062 217 E CA 0.223 56.653 56.400 0.050 0.000 0.867 217 E CB -0.060 29.630 29.700 -0.018 0.000 0.888 217 E HN 0.444 nan 8.360 nan 0.000 0.510 218 Y N 1.620 121.922 120.300 0.003 0.000 2.523 218 Y HA 0.260 4.828 4.550 0.030 0.000 0.279 218 Y C 0.397 176.322 175.900 0.041 0.000 1.139 218 Y CA -0.737 57.374 58.100 0.020 0.000 1.296 218 Y CB 0.309 38.777 38.460 0.014 0.000 1.045 218 Y HN -0.084 nan 8.280 nan 0.000 0.538 219 I N 3.370 123.952 120.570 0.021 0.000 2.587 219 I HA 0.014 4.203 4.170 0.031 0.000 0.284 219 I C 0.185 176.304 176.117 0.003 0.000 1.134 219 I CA 0.289 61.570 61.300 -0.031 0.000 1.410 219 I CB 0.309 38.329 38.000 0.033 0.000 1.392 219 I HN -0.042 nan 8.210 nan 0.000 0.545 220 R N 5.203 125.650 120.500 -0.088 0.000 2.340 220 R HA 0.308 4.666 4.340 0.031 0.000 0.300 220 R C -0.729 175.592 176.300 0.034 0.000 1.069 220 R CA -0.748 55.345 56.100 -0.011 0.000 0.984 220 R CB 0.528 30.775 30.300 -0.089 0.000 1.003 220 R HN 0.468 nan 8.270 nan 0.000 0.459 221 H N 0.140 119.180 119.070 -0.049 0.000 2.527 221 H HA 0.208 4.782 4.556 0.030 0.000 0.321 221 H C 1.105 176.415 175.328 -0.031 0.000 1.087 221 H CA 0.521 56.549 56.048 -0.032 0.000 1.337 221 H CB 1.550 31.299 29.762 -0.022 0.000 1.440 221 H HN 0.938 nan 8.280 nan 0.000 0.490 222 G N 2.125 110.941 108.800 0.025 0.000 2.249 222 G HA2 -0.211 3.767 3.960 0.031 0.000 0.273 222 G HA3 -0.211 3.767 3.960 0.031 0.000 0.273 222 G C 0.459 175.357 174.900 -0.003 0.000 1.036 222 G CA 0.095 45.200 45.100 0.009 0.000 0.824 222 G HN 0.926 nan 8.290 nan 0.000 0.504 223 A N 0.192 122.999 122.820 -0.021 0.000 2.540 223 A HA 0.586 4.924 4.320 0.031 0.000 0.239 223 A C 1.090 178.662 177.584 -0.020 0.000 1.061 223 A CA 1.349 53.372 52.037 -0.024 0.000 0.758 223 A CB 0.172 19.146 19.000 -0.043 0.000 0.991 223 A HN 1.921 nan 8.150 nan 0.000 0.502 224 T N 0.675 115.221 114.554 -0.012 0.000 2.925 224 T HA 0.446 4.814 4.350 0.031 0.000 0.285 224 T C 0.879 175.576 174.700 -0.004 0.000 1.021 224 T CA -0.532 61.563 62.100 -0.008 0.000 1.042 224 T CB 1.091 69.957 68.868 -0.004 0.000 1.037 224 T HN 0.597 nan 8.240 nan 0.000 0.481 225 L N 0.958 122.180 121.223 -0.001 0.000 2.083 225 L HA 0.021 4.380 4.340 0.031 0.000 0.209 225 L C 1.843 178.718 176.870 0.008 0.000 1.083 225 L CA 1.925 56.769 54.840 0.006 0.000 0.752 225 L CB -0.885 41.179 42.059 0.008 0.000 0.899 225 L HN 0.729 nan 8.230 nan 0.000 0.433 226 D N -0.910 119.493 120.400 0.005 0.000 2.144 226 D HA -0.166 4.492 4.640 0.031 0.000 0.199 226 D C 2.427 178.730 176.300 0.005 0.000 0.984 226 D CA 1.531 55.535 54.000 0.006 0.000 0.834 226 D CB -0.186 40.616 40.800 0.004 0.000 0.955 226 D HN 0.563 nan 8.370 nan 0.000 0.465 227 S N -0.285 115.417 115.700 0.003 0.000 2.399 227 S HA -0.171 4.318 4.470 0.031 0.000 0.231 227 S C 1.967 176.571 174.600 0.006 0.000 1.022 227 S CA 0.845 59.046 58.200 0.003 0.000 0.983 227 S CB -0.166 63.033 63.200 -0.002 0.000 0.803 227 S HN 0.043 nan 8.310 nan 0.000 0.480 228 M N 2.066 121.672 119.600 0.010 0.000 2.160 228 M HA 0.354 4.852 4.480 0.031 0.000 0.264 228 M C 2.331 178.643 176.300 0.021 0.000 1.073 228 M CA 1.391 56.702 55.300 0.018 0.000 1.142 228 M CB -0.809 31.805 32.600 0.024 0.000 1.358 228 M HN 0.436 nan 8.290 nan 0.000 0.422 229 A N -0.767 122.064 122.820 0.018 0.000 2.067 229 A HA -0.124 4.215 4.320 0.031 0.000 0.219 229 A C 2.054 179.645 177.584 0.012 0.000 1.158 229 A CA 1.336 53.384 52.037 0.017 0.000 0.661 229 A CB -0.603 18.406 19.000 0.016 0.000 0.801 229 A HN 0.494 nan 8.150 nan 0.000 0.452 230 K N -0.582 119.823 120.400 0.009 0.000 2.418 230 K HA 0.182 4.520 4.320 0.031 0.000 0.195 230 K C -0.066 176.535 176.600 0.003 0.000 1.035 230 K CA -0.063 56.227 56.287 0.005 0.000 1.003 230 K CB -0.155 32.347 32.500 0.004 0.000 0.793 230 K HN 0.443 nan 8.250 nan 0.000 0.494 231 L N 1.338 122.563 121.223 0.005 0.000 2.452 231 L HA 0.137 4.496 4.340 0.031 0.000 0.267 231 L C 0.384 177.250 176.870 -0.006 0.000 1.188 231 L CA -0.337 54.502 54.840 -0.001 0.000 0.821 231 L CB 0.422 42.483 42.059 0.004 0.000 1.102 231 L HN -0.057 nan 8.230 nan 0.000 0.470 232 R N 1.524 122.012 120.500 -0.019 0.000 2.536 232 R HA 0.365 4.723 4.340 0.031 0.000 0.279 232 R C -2.305 173.970 176.300 -0.042 0.000 1.001 232 R CA -1.521 54.564 56.100 -0.026 0.000 1.027 232 R CB 0.610 30.891 30.300 -0.033 0.000 1.096 232 R HN 0.323 nan 8.270 nan 0.000 0.502 233 P HA -0.084 nan 4.420 nan 0.000 0.266 233 P C -0.634 176.587 177.300 -0.132 0.000 1.186 233 P CA 0.484 63.559 63.100 -0.043 0.000 0.767 233 P CB 0.757 32.449 31.700 -0.013 0.000 0.820 234 A N 1.154 123.810 122.820 -0.274 0.000 2.382 234 A HA 0.269 4.608 4.320 0.031 0.000 0.228 234 A C 0.702 177.797 177.584 -0.815 0.000 1.217 234 A CA 0.297 51.979 52.037 -0.591 0.000 0.923 234 A CB -0.389 18.108 19.000 -0.837 0.000 0.979 234 A HN 0.475 nan 8.150 nan 0.000 0.515 235 F N -0.867 119.044 119.950 -0.065 0.000 2.784 235 F HA 0.309 4.854 4.527 0.031 0.000 0.316 235 F C 0.051 175.811 175.800 -0.067 0.000 1.026 235 F CA -0.480 57.470 58.000 -0.082 0.000 1.188 235 F CB 0.760 39.684 39.000 -0.126 0.000 0.999 235 F HN 0.090 nan 8.300 nan 0.000 0.605 236 D N -0.109 120.343 120.400 0.087 0.000 2.788 236 D HA 0.268 4.927 4.640 0.031 0.000 0.247 236 D C 0.655 176.960 176.300 0.009 0.000 1.236 236 D CA -0.249 53.772 54.000 0.034 0.000 0.898 236 D CB 1.816 42.626 40.800 0.017 0.000 1.401 236 D HN -0.304 nan 8.370 nan 0.000 0.549 237 K N 1.591 121.993 120.400 0.003 0.000 2.074 237 K HA -0.137 4.201 4.320 0.031 0.000 0.209 237 K C 0.724 177.322 176.600 -0.003 0.000 1.048 237 K CA 1.332 57.617 56.287 -0.004 0.000 0.926 237 K CB -0.112 32.387 32.500 -0.001 0.000 0.713 237 K HN 0.649 nan 8.250 nan 0.000 0.444 238 E N -0.197 120.003 120.200 0.001 0.000 2.462 238 E HA 0.337 4.705 4.350 0.031 0.000 0.255 238 E C 0.397 176.999 176.600 0.003 0.000 1.311 238 E CA -0.460 55.940 56.400 0.001 0.000 1.629 238 E CB 0.286 29.986 29.700 0.001 0.000 1.510 238 E HN 0.127 nan 8.360 nan 0.000 0.438 239 G N -0.226 108.577 108.800 0.006 0.000 2.671 239 G HA2 0.277 4.256 3.960 0.031 0.000 0.275 239 G HA3 0.277 4.256 3.960 0.031 0.000 0.275 239 G C 0.145 175.057 174.900 0.020 0.000 1.368 239 G CA -0.105 45.003 45.100 0.014 0.000 1.044 239 G HN 0.141 nan 8.290 nan 0.000 0.543 240 T N -1.823 112.751 114.554 0.033 0.000 2.992 240 T HA 0.203 4.572 4.350 0.031 0.000 0.255 240 T C 0.185 174.926 174.700 0.068 0.000 0.938 240 T CA 0.037 62.160 62.100 0.038 0.000 0.895 240 T CB 0.153 69.036 68.868 0.025 0.000 1.221 240 T HN 0.199 nan 8.240 nan 0.000 0.512 241 V N 3.953 123.931 119.914 0.107 0.000 2.461 241 V HA 0.548 4.687 4.120 0.031 0.000 0.275 241 V C 0.701 176.921 176.094 0.209 0.000 1.047 241 V CA -0.180 62.238 62.300 0.197 0.000 0.955 241 V CB 0.972 32.945 31.823 0.250 0.000 0.988 241 V HN 0.647 nan 8.190 nan 0.000 0.471 242 T N 1.779 116.442 114.554 0.182 0.000 2.910 242 T HA 0.674 5.042 4.350 0.031 0.000 0.287 242 T C 1.072 175.848 174.700 0.126 0.000 1.050 242 T CA -0.063 62.088 62.100 0.085 0.000 1.011 242 T CB 1.973 70.871 68.868 0.050 0.000 1.195 242 T HN 0.616 nan 8.240 nan 0.000 0.540 243 A N 0.263 123.107 122.820 0.040 0.000 2.019 243 A HA 0.206 4.545 4.320 0.031 0.000 0.219 243 A C 2.260 179.906 177.584 0.104 0.000 1.164 243 A CA 1.804 53.885 52.037 0.073 0.000 0.644 243 A CB -1.524 17.491 19.000 0.025 0.000 0.805 243 A HN 1.133 nan 8.150 nan 0.000 0.449 244 G N 0.435 109.283 108.800 0.080 0.000 2.464 244 G HA2 -0.132 3.846 3.960 0.031 0.000 0.217 244 G HA3 -0.132 3.846 3.960 0.031 0.000 0.217 244 G C 0.983 175.938 174.900 0.092 0.000 1.138 244 G CA 0.989 46.130 45.100 0.068 0.000 0.793 244 G HN 0.769 nan 8.290 nan 0.000 0.539 245 N N -0.013 118.763 118.700 0.127 0.000 2.214 245 N HA 0.477 5.235 4.740 0.031 0.000 0.214 245 N C 0.317 175.937 175.510 0.184 0.000 1.132 245 N CA 0.188 53.330 53.050 0.154 0.000 0.856 245 N CB 0.503 39.080 38.487 0.151 0.000 1.020 245 N HN 0.267 nan 8.380 nan 0.000 0.509 246 A N -0.777 122.146 122.820 0.171 0.000 2.313 246 A HA 0.730 5.069 4.320 0.031 0.000 0.323 246 A C 0.184 177.747 177.584 -0.035 0.000 1.133 246 A CA -0.666 51.405 52.037 0.056 0.000 0.847 246 A CB 1.010 20.148 19.000 0.230 0.000 1.308 246 A HN 0.182 nan 8.150 nan 0.000 0.475 247 S N -1.499 114.055 115.700 -0.244 0.000 2.640 247 S HA 0.581 5.070 4.470 0.031 0.000 0.262 247 S C 0.607 175.218 174.600 0.019 0.000 1.232 247 S CA 0.247 58.409 58.200 -0.064 0.000 0.988 247 S CB 0.559 63.688 63.200 -0.118 0.000 1.034 247 S HN 1.329 nan 8.310 nan 0.000 0.569 248 G N -0.297 108.491 108.800 -0.019 0.000 2.932 248 G HA2 0.622 4.601 3.960 0.031 0.000 0.283 248 G HA3 0.622 4.601 3.960 0.031 0.000 0.283 248 G C -1.493 173.260 174.900 -0.245 0.000 1.336 248 G CA -0.880 44.105 45.100 -0.191 0.000 1.056 248 G HN 0.692 nan 8.290 nan 0.000 0.522 249 L N 0.847 121.873 121.223 -0.328 0.000 2.264 249 L HA 0.477 4.836 4.340 0.031 0.000 0.289 249 L C -0.495 176.223 176.870 -0.253 0.000 1.044 249 L CA -0.643 53.978 54.840 -0.366 0.000 0.807 249 L CB 1.141 42.757 42.059 -0.738 0.000 1.192 249 L HN 0.453 nan 8.230 nan 0.000 0.425 250 N N 1.007 119.608 118.700 -0.165 0.000 2.647 250 N HA 0.520 5.279 4.740 0.031 0.000 0.266 250 N C -1.741 173.768 175.510 -0.001 0.000 1.373 250 N CA -0.914 52.086 53.050 -0.083 0.000 0.807 250 N CB 1.802 40.187 38.487 -0.170 0.000 1.513 250 N HN 0.406 nan 8.380 nan 0.000 0.505 251 D N -0.555 119.880 120.400 0.058 0.000 2.342 251 D HA 0.770 5.429 4.640 0.031 0.000 0.243 251 D C -0.202 176.172 176.300 0.123 0.000 1.019 251 D CA -0.290 53.771 54.000 0.101 0.000 0.864 251 D CB 1.867 42.797 40.800 0.217 0.000 1.315 251 D HN 0.664 nan 8.370 nan 0.000 0.468 252 G N -0.902 107.899 108.800 0.001 0.000 2.361 252 G HA2 0.607 4.585 3.960 0.031 0.000 0.299 252 G HA3 0.607 4.585 3.960 0.031 0.000 0.299 252 G C -1.919 172.908 174.900 -0.121 0.000 1.544 252 G CA -0.284 44.791 45.100 -0.041 0.000 0.860 252 G HN 0.604 nan 8.290 nan 0.000 0.610 253 A N -0.786 121.954 122.820 -0.134 0.000 2.527 253 A HA 1.171 5.509 4.320 0.031 0.000 0.293 253 A C -0.229 177.310 177.584 -0.075 0.000 1.117 253 A CA 0.083 52.050 52.037 -0.118 0.000 0.723 253 A CB 1.757 20.663 19.000 -0.156 0.000 1.313 253 A HN 2.666 nan 8.150 nan 0.000 0.411 254 A N -0.549 122.236 122.820 -0.059 0.000 2.577 254 A HA 0.953 5.292 4.320 0.031 0.000 0.297 254 A C -0.559 177.007 177.584 -0.030 0.000 1.060 254 A CA 0.240 52.259 52.037 -0.030 0.000 0.697 254 A CB 0.778 19.767 19.000 -0.019 0.000 1.281 254 A HN 2.698 nan 8.150 nan 0.000 0.402 255 A N 0.049 122.864 122.820 -0.008 0.000 2.568 255 A HA 1.107 5.446 4.320 0.031 0.000 0.291 255 A C -0.558 177.030 177.584 0.007 0.000 1.159 255 A CA -0.105 51.922 52.037 -0.018 0.000 0.679 255 A CB 0.969 19.951 19.000 -0.030 0.000 1.285 255 A HN 2.736 nan 8.150 nan 0.000 0.428 256 A N -0.430 122.382 122.820 -0.013 0.000 2.574 256 A HA 0.686 5.025 4.320 0.031 0.000 0.297 256 A C -1.687 175.884 177.584 -0.021 0.000 1.062 256 A CA -0.267 51.767 52.037 -0.006 0.000 0.686 256 A CB 1.156 20.147 19.000 -0.015 0.000 1.285 256 A HN 1.737 nan 8.150 nan 0.000 0.403 257 L N 3.081 124.297 121.223 -0.012 0.000 2.280 257 L HA 0.592 4.951 4.340 0.031 0.000 0.287 257 L C -1.361 175.498 176.870 -0.018 0.000 1.023 257 L CA -0.800 54.031 54.840 -0.016 0.000 0.819 257 L CB 0.729 42.786 42.059 -0.004 0.000 1.212 257 L HN 0.596 nan 8.230 nan 0.000 0.420 258 L N 6.188 127.397 121.223 -0.023 0.000 2.344 258 L HA 0.675 5.033 4.340 0.031 0.000 0.272 258 L C 0.030 176.893 176.870 -0.012 0.000 1.035 258 L CA -0.399 54.428 54.840 -0.021 0.000 0.807 258 L CB 1.422 43.463 42.059 -0.030 0.000 1.237 258 L HN 0.827 nan 8.230 nan 0.000 0.442 259 M N -0.162 119.434 119.600 -0.007 0.000 2.833 259 M HA 0.483 4.982 4.480 0.031 0.000 0.270 259 M C -0.462 175.839 176.300 0.002 0.000 1.209 259 M CA -0.738 54.562 55.300 -0.001 0.000 0.826 259 M CB 2.050 34.650 32.600 0.000 0.000 1.657 259 M HN 0.448 nan 8.290 nan 0.000 0.492 260 S N -0.229 115.474 115.700 0.006 0.000 2.579 260 S HA 0.117 4.606 4.470 0.031 0.000 0.275 260 S C 0.680 175.285 174.600 0.009 0.000 1.345 260 S CA 0.459 58.664 58.200 0.009 0.000 1.031 260 S CB 1.211 64.418 63.200 0.011 0.000 0.892 260 S HN 0.970 nan 8.310 nan 0.000 0.529 261 E N 1.919 122.126 120.200 0.012 0.000 2.058 261 E HA -0.194 4.175 4.350 0.031 0.000 0.194 261 E C 2.143 178.750 176.600 0.010 0.000 0.997 261 E CA 1.312 57.719 56.400 0.012 0.000 0.801 261 E CB -0.613 29.096 29.700 0.016 0.000 0.746 261 E HN 0.886 nan 8.360 nan 0.000 0.450 262 A N 0.800 123.627 122.820 0.011 0.000 1.972 262 A HA -0.233 4.106 4.320 0.031 0.000 0.219 262 A C 1.989 179.578 177.584 0.009 0.000 1.169 262 A CA 1.794 53.837 52.037 0.010 0.000 0.635 262 A CB -0.537 18.470 19.000 0.011 0.000 0.810 262 A HN 0.409 nan 8.150 nan 0.000 0.446 263 E N 0.150 120.355 120.200 0.008 0.000 2.107 263 E HA 0.001 4.370 4.350 0.031 0.000 0.191 263 E C 1.984 178.588 176.600 0.006 0.000 0.982 263 E CA 1.320 57.724 56.400 0.007 0.000 0.809 263 E CB -0.385 29.319 29.700 0.007 0.000 0.756 263 E HN 0.457 nan 8.360 nan 0.000 0.459 264 A N 0.398 123.222 122.820 0.005 0.000 1.865 264 A HA -0.254 4.085 4.320 0.031 0.000 0.217 264 A C 2.467 180.054 177.584 0.004 0.000 1.191 264 A CA 2.218 54.257 52.037 0.004 0.000 0.623 264 A CB -1.362 17.639 19.000 0.002 0.000 0.826 264 A HN 0.376 nan 8.150 nan 0.000 0.444 265 S N -0.670 115.033 115.700 0.006 0.000 2.359 265 S HA -0.244 4.245 4.470 0.031 0.000 0.224 265 S C 2.190 176.794 174.600 0.006 0.000 1.035 265 S CA 1.652 59.855 58.200 0.006 0.000 1.018 265 S CB -0.431 62.774 63.200 0.007 0.000 0.876 265 S HN 0.580 nan 8.310 nan 0.000 0.448 266 R N 0.215 120.719 120.500 0.006 0.000 2.117 266 R HA -0.051 4.308 4.340 0.031 0.000 0.243 266 R C 2.492 178.796 176.300 0.006 0.000 1.143 266 R CA 1.788 57.891 56.100 0.006 0.000 0.968 266 R CB -0.267 30.037 30.300 0.006 0.000 0.863 266 R HN 0.449 nan 8.270 nan 0.000 0.444 267 R N -1.045 119.458 120.500 0.006 0.000 2.276 267 R HA 0.065 4.423 4.340 0.031 0.000 0.196 267 R C 1.151 177.454 176.300 0.006 0.000 0.961 267 R CA 0.559 56.662 56.100 0.006 0.000 1.024 267 R CB 0.458 30.761 30.300 0.005 0.000 0.940 267 R HN 0.413 nan 8.270 nan 0.000 0.480 268 G N 1.352 110.155 108.800 0.005 0.000 2.148 268 G HA2 -0.281 3.697 3.960 0.031 0.000 0.254 268 G HA3 -0.281 3.697 3.960 0.031 0.000 0.254 268 G C 0.158 175.061 174.900 0.005 0.000 0.981 268 G CA -0.156 44.947 45.100 0.005 0.000 0.670 268 G HN 0.218 nan 8.290 nan 0.000 0.528 269 I N 0.649 121.221 120.570 0.004 0.000 2.529 269 I HA 0.222 4.411 4.170 0.031 0.000 0.284 269 I C 0.640 176.757 176.117 -0.001 0.000 1.082 269 I CA -0.250 61.051 61.300 0.002 0.000 1.406 269 I CB 1.175 39.176 38.000 0.001 0.000 1.405 269 I HN -0.053 nan 8.210 nan 0.000 0.548 270 Q N 7.626 127.424 119.800 -0.004 0.000 2.421 270 Q HA 0.370 4.729 4.340 0.031 0.000 0.242 270 Q C -2.308 173.680 176.000 -0.020 0.000 1.024 270 Q CA -1.881 53.917 55.803 -0.009 0.000 0.891 270 Q CB 1.008 29.741 28.738 -0.007 0.000 1.222 270 Q HN 0.292 nan 8.270 nan 0.000 0.483 271 P HA 0.048 nan 4.420 nan 0.000 0.272 271 P C 0.642 177.907 177.300 -0.058 0.000 1.223 271 P CA -0.520 62.559 63.100 -0.034 0.000 0.784 271 P CB 0.854 32.543 31.700 -0.020 0.000 0.923 272 L N 0.601 121.768 121.223 -0.094 0.000 2.275 272 L HA 0.216 4.574 4.340 0.031 0.000 0.215 272 L C 1.208 178.022 176.870 -0.093 0.000 1.119 272 L CA 1.461 56.212 54.840 -0.148 0.000 0.790 272 L CB -1.336 40.574 42.059 -0.248 0.000 0.919 272 L HN 0.717 nan 8.230 nan 0.000 0.443 273 G N -1.486 107.284 108.800 -0.050 0.000 2.355 273 G HA2 0.318 4.297 3.960 0.031 0.000 0.296 273 G HA3 0.318 4.297 3.960 0.031 0.000 0.296 273 G C -1.383 173.523 174.900 0.010 0.000 1.507 273 G CA -0.939 44.154 45.100 -0.011 0.000 0.823 273 G HN -0.009 nan 8.290 nan 0.000 0.569 274 R N 0.305 120.829 120.500 0.040 0.000 2.346 274 R HA 0.651 5.009 4.340 0.031 0.000 0.311 274 R C -0.260 176.078 176.300 0.063 0.000 0.983 274 R CA -0.830 55.299 56.100 0.048 0.000 0.880 274 R CB 0.819 31.156 30.300 0.062 0.000 1.100 274 R HN 0.404 nan 8.270 nan 0.000 0.453 275 I N 6.677 127.273 120.570 0.044 0.000 2.363 275 I HA 0.010 4.199 4.170 0.031 0.000 0.292 275 I C 1.448 177.589 176.117 0.040 0.000 1.075 275 I CA -0.282 61.046 61.300 0.046 0.000 1.333 275 I CB 1.461 39.480 38.000 0.032 0.000 1.415 275 I HN 0.651 nan 8.210 nan 0.000 0.502 276 V N 3.076 122.996 119.914 0.009 0.000 2.992 276 V HA 0.183 4.322 4.120 0.031 0.000 0.250 276 V C 0.692 176.722 176.094 -0.106 0.000 1.090 276 V CA 1.104 63.366 62.300 -0.063 0.000 1.101 276 V CB 0.082 31.813 31.823 -0.153 0.000 0.743 276 V HN 0.803 nan 8.190 nan 0.000 0.468 277 S N -0.900 114.757 115.700 -0.072 0.000 2.627 277 S HA 0.600 5.089 4.470 0.031 0.000 0.268 277 S C -1.442 173.243 174.600 0.142 0.000 1.130 277 S CA -0.303 57.890 58.200 -0.012 0.000 0.819 277 S CB 1.169 64.260 63.200 -0.182 0.000 1.100 277 S HN 1.382 nan 8.310 nan 0.000 0.465 278 W N 0.204 121.464 121.300 -0.067 0.000 3.042 278 W HA 0.874 5.557 4.660 0.038 0.000 0.342 278 W C -1.528 174.977 176.519 -0.023 0.000 1.240 278 W CA -0.903 56.422 57.345 -0.033 0.000 1.166 278 W CB 0.973 30.425 29.460 -0.013 0.000 1.469 278 W HN 1.530 nan 8.180 nan 0.000 0.579 279 A N 0.987 123.724 122.820 -0.138 0.000 2.604 279 A HA 0.670 5.008 4.320 0.031 0.000 0.295 279 A C -1.612 175.936 177.584 -0.060 0.000 1.067 279 A CA -0.461 51.307 52.037 -0.448 0.000 0.683 279 A CB 1.707 20.537 19.000 -0.284 0.000 1.281 279 A HN 0.742 nan 8.150 nan 0.000 0.407 280 T N 0.382 114.863 114.554 -0.122 0.000 2.886 280 T HA 0.675 5.044 4.350 0.031 0.000 0.292 280 T C -1.456 173.250 174.700 0.010 0.000 1.012 280 T CA -0.264 61.886 62.100 0.084 0.000 0.982 280 T CB 1.086 70.117 68.868 0.270 0.000 1.018 280 T HN 1.190 nan 8.240 nan 0.000 0.451 281 V N 2.643 122.579 119.914 0.037 0.000 3.049 281 V HA 0.833 4.971 4.120 0.031 0.000 0.309 281 V C 0.663 176.782 176.094 0.042 0.000 1.148 281 V CA -0.878 61.434 62.300 0.020 0.000 0.990 281 V CB 2.300 34.124 31.823 0.002 0.000 1.039 281 V HN 1.058 nan 8.190 nan 0.000 0.430 282 G N 0.682 109.502 108.800 0.033 0.000 2.437 282 G HA2 0.757 4.735 3.960 0.031 0.000 0.319 282 G HA3 0.757 4.735 3.960 0.031 0.000 0.319 282 G C -0.556 174.365 174.900 0.034 0.000 1.158 282 G CA -0.101 45.023 45.100 0.039 0.000 0.899 282 G HN 1.165 nan 8.290 nan 0.000 0.502 283 V N -1.951 117.989 119.914 0.043 0.000 3.084 283 V HA 0.625 4.764 4.120 0.031 0.000 0.311 283 V C -0.779 175.340 176.094 0.042 0.000 1.311 283 V CA -1.183 61.143 62.300 0.043 0.000 1.062 283 V CB 1.638 33.496 31.823 0.058 0.000 1.113 283 V HN 0.555 nan 8.190 nan 0.000 0.468 284 D N 0.972 121.401 120.400 0.048 0.000 2.343 284 D HA 0.354 5.012 4.640 0.031 0.000 0.255 284 D C -1.754 174.606 176.300 0.100 0.000 1.187 284 D CA -1.650 52.385 54.000 0.058 0.000 0.875 284 D CB 1.842 42.670 40.800 0.046 0.000 1.136 284 D HN 0.276 nan 8.370 nan 0.000 0.469 285 P HA -0.195 nan 4.420 nan 0.000 0.218 285 P C 1.075 178.518 177.300 0.238 0.000 1.154 285 P CA 1.545 64.789 63.100 0.241 0.000 0.872 285 P CB 0.239 32.166 31.700 0.378 0.000 0.790 286 K N -0.658 119.850 120.400 0.180 0.000 2.218 286 K HA -0.081 4.257 4.320 0.031 0.000 0.205 286 K C 0.888 177.522 176.600 0.056 0.000 1.046 286 K CA 1.453 57.783 56.287 0.072 0.000 0.933 286 K CB -0.255 32.176 32.500 -0.116 0.000 0.728 286 K HN 0.185 nan 8.250 nan 0.000 0.454 287 V N -1.367 118.585 119.914 0.063 0.000 2.724 287 V HA 0.119 4.258 4.120 0.031 0.000 0.341 287 V C 0.804 176.937 176.094 0.064 0.000 1.254 287 V CA -0.548 61.781 62.300 0.049 0.000 1.261 287 V CB 0.163 32.024 31.823 0.064 0.000 1.445 287 V HN 0.115 nan 8.190 nan 0.000 0.652 288 M N 0.719 120.368 119.600 0.081 0.000 2.260 288 M HA 0.127 4.626 4.480 0.031 0.000 0.261 288 M C 1.800 178.146 176.300 0.077 0.000 1.066 288 M CA 2.652 58.009 55.300 0.095 0.000 1.082 288 M CB -1.353 31.322 32.600 0.124 0.000 1.388 288 M HN 0.354 nan 8.290 nan 0.000 0.419 289 G N 0.114 108.942 108.800 0.046 0.000 2.499 289 G HA2 -0.204 3.775 3.960 0.031 0.000 0.221 289 G HA3 -0.204 3.775 3.960 0.031 0.000 0.221 289 G C 1.550 176.451 174.900 0.001 0.000 1.109 289 G CA 1.358 46.471 45.100 0.022 0.000 0.749 289 G HN 0.732 nan 8.290 nan 0.000 0.568 290 T N -2.273 112.295 114.554 0.023 0.000 3.129 290 T HA 0.280 4.648 4.350 0.031 0.000 0.251 290 T C 2.291 177.020 174.700 0.048 0.000 1.117 290 T CA 0.946 63.063 62.100 0.028 0.000 1.034 290 T CB 0.323 69.250 68.868 0.099 0.000 0.968 290 T HN 0.170 nan 8.240 nan 0.000 0.526 291 G N 2.940 111.778 108.800 0.063 0.000 2.556 291 G HA2 -0.183 3.795 3.960 0.031 0.000 0.220 291 G HA3 -0.183 3.795 3.960 0.031 0.000 0.220 291 G C -0.561 174.383 174.900 0.073 0.000 1.156 291 G CA 0.863 46.007 45.100 0.073 0.000 0.766 291 G HN 0.467 nan 8.290 nan 0.000 0.583 292 P HA -0.052 nan 4.420 nan 0.000 0.219 292 P C 1.795 179.136 177.300 0.069 0.000 1.146 292 P CA 0.658 63.819 63.100 0.102 0.000 0.808 292 P CB -0.036 31.741 31.700 0.129 0.000 0.779 293 I N 0.755 121.341 120.570 0.027 0.000 2.072 293 I HA -0.152 4.037 4.170 0.031 0.000 0.235 293 I C -0.362 175.756 176.117 0.001 0.000 1.058 293 I CA 1.939 63.232 61.300 -0.012 0.000 1.320 293 I CB -2.064 35.937 38.000 0.001 0.000 1.047 293 I HN 0.031 nan 8.210 nan 0.000 0.397 294 P HA -0.169 nan 4.420 nan 0.000 0.218 294 P C 1.333 178.639 177.300 0.009 0.000 1.149 294 P CA 2.022 65.127 63.100 0.009 0.000 0.817 294 P CB -0.030 31.677 31.700 0.013 0.000 0.785 295 A N 0.401 123.239 122.820 0.031 0.000 1.873 295 A HA -0.123 4.216 4.320 0.031 0.000 0.215 295 A C 2.503 180.117 177.584 0.049 0.000 1.186 295 A CA 2.104 54.163 52.037 0.037 0.000 0.616 295 A CB -1.490 17.555 19.000 0.075 0.000 0.823 295 A HN 0.171 nan 8.150 nan 0.000 0.442 296 S N -0.275 115.476 115.700 0.085 0.000 2.368 296 S HA -0.164 4.325 4.470 0.031 0.000 0.225 296 S C 2.053 176.700 174.600 0.078 0.000 1.030 296 S CA 1.427 59.705 58.200 0.130 0.000 0.999 296 S CB -0.328 63.000 63.200 0.213 0.000 0.844 296 S HN 0.587 nan 8.310 nan 0.000 0.459 297 R N 1.003 121.521 120.500 0.029 0.000 2.081 297 R HA -0.032 4.327 4.340 0.031 0.000 0.235 297 R C 2.369 178.663 176.300 -0.008 0.000 1.131 297 R CA 1.271 57.377 56.100 0.009 0.000 0.960 297 R CB -0.223 30.070 30.300 -0.011 0.000 0.856 297 R HN 0.137 nan 8.270 nan 0.000 0.436 298 K N 1.160 121.543 120.400 -0.028 0.000 2.057 298 K HA -0.015 4.324 4.320 0.031 0.000 0.206 298 K C 1.849 178.391 176.600 -0.097 0.000 1.050 298 K CA 1.643 57.888 56.287 -0.070 0.000 0.935 298 K CB -0.406 32.036 32.500 -0.096 0.000 0.715 298 K HN 0.116 nan 8.250 nan 0.000 0.439 299 A N 0.880 123.656 122.820 -0.073 0.000 1.883 299 A HA -0.125 4.214 4.320 0.031 0.000 0.217 299 A C 2.311 179.825 177.584 -0.116 0.000 1.186 299 A CA 1.739 53.721 52.037 -0.092 0.000 0.624 299 A CB -0.775 18.219 19.000 -0.010 0.000 0.822 299 A HN 0.327 nan 8.150 nan 0.000 0.444 300 L N -0.854 120.348 121.223 -0.035 0.000 2.017 300 L HA -0.216 4.143 4.340 0.031 0.000 0.208 300 L C 2.744 179.582 176.870 -0.053 0.000 1.073 300 L CA 1.911 56.748 54.840 -0.004 0.000 0.745 300 L CB -0.502 41.632 42.059 0.126 0.000 0.894 300 L HN 0.665 nan 8.230 nan 0.000 0.432 301 E N 0.485 120.661 120.200 -0.041 0.000 2.077 301 E HA -0.256 4.113 4.350 0.031 0.000 0.193 301 E C 2.316 178.859 176.600 -0.094 0.000 0.989 301 E CA 1.185 57.557 56.400 -0.046 0.000 0.800 301 E CB 0.036 29.712 29.700 -0.040 0.000 0.746 301 E HN 0.362 nan 8.360 nan 0.000 0.452 302 R N -0.219 120.199 120.500 -0.136 0.000 2.120 302 R HA -0.084 4.275 4.340 0.031 0.000 0.234 302 R C 2.265 178.440 176.300 -0.208 0.000 1.123 302 R CA 1.082 57.084 56.100 -0.163 0.000 0.975 302 R CB -0.170 30.012 30.300 -0.197 0.000 0.866 302 R HN 0.203 nan 8.270 nan 0.000 0.446 303 A N -0.187 122.437 122.820 -0.327 0.000 2.072 303 A HA 0.163 4.502 4.320 0.031 0.000 0.216 303 A C 1.446 178.779 177.584 -0.417 0.000 1.156 303 A CA 0.878 52.568 52.037 -0.578 0.000 0.701 303 A CB -0.034 18.231 19.000 -1.225 0.000 0.816 303 A HN 0.426 nan 8.150 nan 0.000 0.458 304 G N -2.579 106.113 108.800 -0.180 0.000 2.160 304 G HA2 -0.215 3.764 3.960 0.031 0.000 0.244 304 G HA3 -0.215 3.764 3.960 0.031 0.000 0.244 304 G C -0.310 174.738 174.900 0.246 0.000 1.022 304 G CA 0.241 45.357 45.100 0.026 0.000 0.741 304 G HN 0.358 nan 8.290 nan 0.000 0.508 305 W N -0.459 120.859 121.300 0.030 0.000 2.578 305 W HA 0.823 5.500 4.660 0.028 0.000 0.353 305 W C 0.336 176.880 176.519 0.042 0.000 1.088 305 W CA -2.026 55.341 57.345 0.038 0.000 1.235 305 W CB 1.352 30.841 29.460 0.049 0.000 1.362 305 W HN 0.092 nan 8.180 nan 0.000 0.592 306 K N 0.756 121.319 120.400 0.271 0.000 2.106 306 K HA 0.422 4.760 4.320 0.031 0.000 0.246 306 K C 0.877 177.594 176.600 0.195 0.000 0.987 306 K CA -0.430 55.962 56.287 0.176 0.000 0.904 306 K CB 0.718 33.283 32.500 0.108 0.000 1.071 306 K HN 0.425 nan 8.250 nan 0.000 0.453 307 I N 1.112 121.782 120.570 0.167 0.000 2.335 307 I HA -0.206 3.983 4.170 0.031 0.000 0.251 307 I C 1.804 178.037 176.117 0.193 0.000 1.129 307 I CA 1.820 63.247 61.300 0.211 0.000 1.402 307 I CB -0.234 37.852 38.000 0.145 0.000 1.069 307 I HN 0.880 nan 8.210 nan 0.000 0.424 308 G N -0.042 108.832 108.800 0.124 0.000 2.509 308 G HA2 -0.195 3.784 3.960 0.031 0.000 0.218 308 G HA3 -0.195 3.784 3.960 0.031 0.000 0.218 308 G C 1.168 176.091 174.900 0.039 0.000 1.124 308 G CA 0.608 45.758 45.100 0.083 0.000 0.776 308 G HN 0.314 nan 8.290 nan 0.000 0.547 309 D N 0.140 120.553 120.400 0.021 0.000 2.317 309 D HA 0.045 4.703 4.640 0.031 0.000 0.211 309 D C 1.196 177.405 176.300 -0.151 0.000 0.966 309 D CA 0.042 53.979 54.000 -0.104 0.000 0.876 309 D CB 0.149 40.825 40.800 -0.207 0.000 0.927 309 D HN 0.246 nan 8.370 nan 0.000 0.519 310 L N 1.613 122.820 121.223 -0.026 0.000 2.410 310 L HA 0.054 4.412 4.340 0.031 0.000 0.273 310 L C 1.219 178.060 176.870 -0.048 0.000 1.152 310 L CA -0.041 54.785 54.840 -0.023 0.000 0.855 310 L CB 0.854 42.967 42.059 0.089 0.000 1.129 310 L HN -0.202 nan 8.230 nan 0.000 0.463 311 D N 2.490 122.844 120.400 -0.078 0.000 2.355 311 D HA 0.190 4.848 4.640 0.031 0.000 0.206 311 D C -0.082 176.181 176.300 -0.063 0.000 1.010 311 D CA 0.698 54.658 54.000 -0.067 0.000 0.875 311 D CB 0.994 41.748 40.800 -0.076 0.000 0.966 311 D HN 0.166 nan 8.370 nan 0.000 0.512 312 L N 0.423 121.604 121.223 -0.070 0.000 2.505 312 L HA 0.332 4.690 4.340 0.031 0.000 0.259 312 L C -1.667 175.126 176.870 -0.128 0.000 0.952 312 L CA -0.653 54.135 54.840 -0.087 0.000 0.840 312 L CB 2.613 44.641 42.059 -0.051 0.000 1.358 312 L HN -0.352 nan 8.230 nan 0.000 0.409 313 V N 2.803 122.590 119.914 -0.212 0.000 2.789 313 V HA 0.620 4.758 4.120 0.031 0.000 0.311 313 V C -1.004 174.964 176.094 -0.210 0.000 1.073 313 V CA -0.678 61.435 62.300 -0.312 0.000 0.921 313 V CB 2.157 33.510 31.823 -0.783 0.000 1.009 313 V HN 0.633 nan 8.190 nan 0.000 0.426 314 E N 2.987 123.111 120.200 -0.126 0.000 2.207 314 E HA 0.628 4.997 4.350 0.031 0.000 0.250 314 E C -0.638 175.959 176.600 -0.005 0.000 0.890 314 E CA -0.276 56.100 56.400 -0.040 0.000 0.749 314 E CB 1.943 31.654 29.700 0.018 0.000 1.193 314 E HN 0.783 nan 8.360 nan 0.000 0.423 315 A N 3.374 126.200 122.820 0.011 0.000 2.267 315 A HA 0.258 4.596 4.320 0.031 0.000 0.315 315 A C -0.341 177.320 177.584 0.127 0.000 1.297 315 A CA -0.738 51.358 52.037 0.099 0.000 0.865 315 A CB 0.114 19.203 19.000 0.148 0.000 1.165 315 A HN 0.652 nan 8.150 nan 0.000 0.513 316 H N 1.882 120.975 119.070 0.039 0.000 3.157 316 H HA 0.028 4.603 4.556 0.033 0.000 0.299 316 H C -0.035 175.289 175.328 -0.008 0.000 0.961 316 H CA 1.004 57.048 56.048 -0.006 0.000 1.428 316 H CB 0.355 30.089 29.762 -0.047 0.000 1.459 316 H HN 0.639 nan 8.280 nan 0.000 0.566 317 E N 5.035 125.031 120.200 -0.341 0.000 1.979 317 E HA 0.203 4.571 4.350 0.031 0.000 0.285 317 E C 0.905 177.140 176.600 -0.608 0.000 1.188 317 E CA 0.073 56.290 56.400 -0.306 0.000 1.214 317 E CB 0.388 30.107 29.700 0.031 0.000 1.210 317 E HN 0.800 nan 8.360 nan 0.000 0.477 318 A N 2.542 124.792 122.820 -0.951 0.000 1.877 318 A HA -0.071 4.267 4.320 0.031 0.000 0.216 318 A C 0.388 177.512 177.584 -0.768 0.000 1.186 318 A CA 1.213 52.804 52.037 -0.744 0.000 0.620 318 A CB 0.052 18.873 19.000 -0.298 0.000 0.822 318 A HN 0.413 nan 8.150 nan 0.000 0.443 319 F N -4.541 115.308 119.950 -0.169 0.000 2.619 319 F HA 0.571 5.117 4.527 0.032 0.000 0.308 319 F C 1.051 176.764 175.800 -0.145 0.000 1.097 319 F CA -0.460 57.486 58.000 -0.089 0.000 0.953 319 F CB 1.573 40.523 39.000 -0.084 0.000 1.287 319 F HN 0.064 nan 8.300 nan 0.000 0.446 320 A N 1.517 124.386 122.820 0.083 0.000 1.908 320 A HA -0.072 4.266 4.320 0.031 0.000 0.218 320 A C 2.227 179.635 177.584 -0.294 0.000 1.181 320 A CA 2.322 54.278 52.037 -0.136 0.000 0.627 320 A CB -1.124 17.921 19.000 0.075 0.000 0.818 320 A HN 0.946 nan 8.150 nan 0.000 0.445 321 A N 0.266 123.019 122.820 -0.111 0.000 1.859 321 A HA -0.277 4.061 4.320 0.031 0.000 0.217 321 A C 2.169 179.598 177.584 -0.257 0.000 1.198 321 A CA 2.540 54.482 52.037 -0.158 0.000 0.629 321 A CB -0.795 18.143 19.000 -0.102 0.000 0.830 321 A HN 0.737 nan 8.150 nan 0.000 0.446 322 Q N -0.140 119.542 119.800 -0.198 0.000 2.079 322 Q HA 0.177 4.536 4.340 0.031 0.000 0.200 322 Q C 1.926 177.741 176.000 -0.309 0.000 0.974 322 Q CA 2.095 57.750 55.803 -0.246 0.000 0.840 322 Q CB -1.157 27.511 28.738 -0.117 0.000 0.898 322 Q HN 0.516 nan 8.270 nan 0.000 0.430 323 A N 0.765 123.397 122.820 -0.312 0.000 1.903 323 A HA -0.256 4.082 4.320 0.031 0.000 0.219 323 A C 2.400 179.727 177.584 -0.428 0.000 1.191 323 A CA 1.768 53.590 52.037 -0.357 0.000 0.638 323 A CB -1.369 17.335 19.000 -0.494 0.000 0.823 323 A HN 0.644 nan 8.150 nan 0.000 0.451 324 C N -1.231 117.717 119.300 -0.587 0.000 2.429 324 C HA 0.065 4.543 4.460 0.031 0.000 0.277 324 C C 3.338 178.089 174.990 -0.398 0.000 1.262 324 C CA 0.759 59.523 59.018 -0.424 0.000 1.733 324 C CB -1.457 26.066 27.740 -0.362 0.000 2.010 324 C HN 0.720 nan 8.230 nan 0.000 0.483 325 A N 0.285 122.737 122.820 -0.614 0.000 1.933 325 A HA -0.089 4.250 4.320 0.031 0.000 0.218 325 A C 2.277 179.296 177.584 -0.942 0.000 1.175 325 A CA 2.099 53.426 52.037 -1.184 0.000 0.628 325 A CB -0.682 17.207 19.000 -1.851 0.000 0.814 325 A HN 0.380 nan 8.150 nan 0.000 0.444 326 V N 0.895 120.495 119.914 -0.524 0.000 2.295 326 V HA -0.258 3.881 4.120 0.031 0.000 0.246 326 V C 2.311 178.266 176.094 -0.232 0.000 1.049 326 V CA 2.149 64.273 62.300 -0.294 0.000 1.024 326 V CB -1.035 30.731 31.823 -0.096 0.000 0.648 326 V HN 0.541 nan 8.190 nan 0.000 0.447 327 N N 0.445 119.092 118.700 -0.089 0.000 2.069 327 N HA -0.166 4.592 4.740 0.031 0.000 0.191 327 N C 1.800 177.249 175.510 -0.101 0.000 1.031 327 N CA 1.466 54.542 53.050 0.043 0.000 0.852 327 N CB -0.339 38.271 38.487 0.205 0.000 1.018 327 N HN 0.515 nan 8.380 nan 0.000 0.423 328 K N 0.453 120.791 120.400 -0.103 0.000 2.026 328 K HA -0.122 4.216 4.320 0.031 0.000 0.208 328 K C 1.593 178.191 176.600 -0.004 0.000 1.048 328 K CA 1.065 57.343 56.287 -0.016 0.000 0.929 328 K CB -0.193 32.349 32.500 0.071 0.000 0.713 328 K HN 0.213 nan 8.250 nan 0.000 0.439 329 D N 1.232 121.615 120.400 -0.029 0.000 2.092 329 D HA -0.156 4.502 4.640 0.031 0.000 0.193 329 D C 1.949 178.170 176.300 -0.132 0.000 0.994 329 D CA 1.238 55.276 54.000 0.063 0.000 0.828 329 D CB 0.050 40.928 40.800 0.129 0.000 0.963 329 D HN 0.103 nan 8.370 nan 0.000 0.450 330 L N -0.515 120.485 121.223 -0.372 0.000 2.109 330 L HA 0.018 4.377 4.340 0.031 0.000 0.207 330 L C 2.007 178.585 176.870 -0.488 0.000 1.086 330 L CA 1.037 55.512 54.840 -0.609 0.000 0.760 330 L CB -0.334 40.916 42.059 -1.348 0.000 0.910 330 L HN 0.332 nan 8.230 nan 0.000 0.437 331 G N -0.987 107.563 108.800 -0.416 0.000 2.176 331 G HA2 -0.246 3.733 3.960 0.031 0.000 0.253 331 G HA3 -0.246 3.733 3.960 0.031 0.000 0.253 331 G C -0.122 174.778 174.900 -0.001 0.000 0.979 331 G CA 0.059 45.074 45.100 -0.142 0.000 0.641 331 G HN 0.334 nan 8.290 nan 0.000 0.530 332 W N 1.184 122.510 121.300 0.042 0.000 2.181 332 W HA 0.606 5.286 4.660 0.033 0.000 0.335 332 W C 0.071 176.613 176.519 0.038 0.000 1.310 332 W CA -2.286 55.084 57.345 0.041 0.000 1.226 332 W CB 0.191 29.678 29.460 0.046 0.000 1.155 332 W HN 0.106 nan 8.180 nan 0.000 0.565 333 D N 3.709 124.292 120.400 0.305 0.000 2.662 333 D HA -0.066 4.592 4.640 0.031 0.000 0.237 333 D C -1.288 175.112 176.300 0.167 0.000 1.154 333 D CA -0.957 53.152 54.000 0.182 0.000 0.861 333 D CB 1.051 41.913 40.800 0.103 0.000 1.146 333 D HN 0.154 nan 8.370 nan 0.000 0.518 334 P HA -0.083 nan 4.420 nan 0.000 0.226 334 P C 1.128 178.455 177.300 0.046 0.000 1.153 334 P CA 0.689 63.871 63.100 0.137 0.000 0.777 334 P CB 0.060 31.855 31.700 0.157 0.000 0.794 335 S N -0.128 115.591 115.700 0.032 0.000 2.555 335 S HA -0.060 4.429 4.470 0.031 0.000 0.230 335 S C 1.507 176.091 174.600 -0.026 0.000 0.978 335 S CA 0.396 58.597 58.200 0.001 0.000 0.934 335 S CB -1.294 61.910 63.200 0.006 0.000 0.766 335 S HN 0.355 nan 8.310 nan 0.000 0.533 336 I N -1.386 119.156 120.570 -0.046 0.000 3.941 336 I HA 0.495 4.683 4.170 0.031 0.000 0.335 336 I C -0.749 175.280 176.117 -0.147 0.000 1.402 336 I CA -0.536 60.714 61.300 -0.083 0.000 1.112 336 I CB 0.624 38.575 38.000 -0.082 0.000 1.043 336 I HN -0.022 nan 8.210 nan 0.000 0.395 337 V N 2.914 122.744 119.914 -0.141 0.000 2.384 337 V HA 0.378 4.516 4.120 0.031 0.000 0.287 337 V C -0.010 176.035 176.094 -0.080 0.000 1.020 337 V CA -0.549 61.643 62.300 -0.181 0.000 0.850 337 V CB 0.936 32.632 31.823 -0.212 0.000 0.987 337 V HN 0.516 nan 8.190 nan 0.000 0.436 338 N N 2.803 121.465 118.700 -0.064 0.000 2.727 338 N HA -0.153 4.606 4.740 0.031 0.000 0.249 338 N C 1.012 176.506 175.510 -0.027 0.000 1.048 338 N CA 0.860 53.899 53.050 -0.019 0.000 0.714 338 N CB -1.037 37.450 38.487 0.000 0.000 0.959 338 N HN 0.474 nan 8.380 nan 0.000 0.544 339 V N -0.286 119.609 119.914 -0.032 0.000 2.636 339 V HA -0.230 3.909 4.120 0.031 0.000 0.258 339 V C 1.409 177.486 176.094 -0.028 0.000 1.092 339 V CA 1.861 64.140 62.300 -0.036 0.000 1.110 339 V CB -0.117 31.685 31.823 -0.035 0.000 0.685 339 V HN 0.485 nan 8.190 nan 0.000 0.481 340 N N -0.124 118.585 118.700 0.014 0.000 2.275 340 N HA 0.362 5.120 4.740 0.031 0.000 0.236 340 N C 0.470 176.057 175.510 0.130 0.000 1.154 340 N CA 0.894 53.968 53.050 0.040 0.000 0.866 340 N CB 1.026 39.556 38.487 0.073 0.000 1.093 340 N HN 0.507 nan 8.380 nan 0.000 0.515 341 G N -0.899 107.929 108.800 0.047 0.000 2.712 341 G HA2 0.137 4.115 3.960 0.031 0.000 0.683 341 G HA3 0.137 4.115 3.960 0.031 0.000 0.683 341 G C -0.251 174.680 174.900 0.051 0.000 1.320 341 G CA -0.571 44.548 45.100 0.032 0.000 0.847 341 G HN 0.479 nan 8.290 nan 0.000 0.553 342 G N -2.077 106.740 108.800 0.029 0.000 2.975 342 G HA2 0.833 4.811 3.960 0.031 0.000 0.291 342 G HA3 0.833 4.811 3.960 0.031 0.000 0.291 342 G C 1.148 176.091 174.900 0.072 0.000 1.334 342 G CA 1.069 46.204 45.100 0.057 0.000 0.843 342 G HN 2.056 nan 8.290 nan 0.000 0.548 343 A N -0.637 122.235 122.820 0.087 0.000 1.978 343 A HA -0.000 4.338 4.320 0.031 0.000 0.220 343 A C 2.288 179.950 177.584 0.130 0.000 1.170 343 A CA 1.585 53.686 52.037 0.107 0.000 0.636 343 A CB -0.649 18.412 19.000 0.102 0.000 0.810 343 A HN 0.530 nan 8.150 nan 0.000 0.448 344 I N -0.812 119.816 120.570 0.096 0.000 2.335 344 I HA -0.318 3.870 4.170 0.031 0.000 0.251 344 I C 2.693 178.892 176.117 0.137 0.000 1.129 344 I CA 1.258 62.630 61.300 0.121 0.000 1.402 344 I CB -0.182 37.876 38.000 0.098 0.000 1.069 344 I HN 0.417 nan 8.210 nan 0.000 0.424 345 A N 0.177 123.053 122.820 0.093 0.000 1.963 345 A HA 0.165 4.504 4.320 0.031 0.000 0.207 345 A C 2.111 179.786 177.584 0.151 0.000 1.243 345 A CA 0.272 52.325 52.037 0.026 0.000 0.728 345 A CB -0.312 18.683 19.000 -0.008 0.000 0.895 345 A HN 0.252 nan 8.150 nan 0.000 0.467 346 I N -0.604 120.064 120.570 0.164 0.000 2.500 346 I HA 0.228 4.416 4.170 0.031 0.000 0.252 346 I C 1.290 177.535 176.117 0.214 0.000 1.142 346 I CA 1.116 62.493 61.300 0.128 0.000 1.451 346 I CB -0.119 37.875 38.000 -0.009 0.000 1.093 346 I HN 0.506 nan 8.210 nan 0.000 0.430 347 G N 0.226 109.172 108.800 0.244 0.000 2.555 347 G HA2 -0.165 3.814 3.960 0.031 0.000 0.686 347 G HA3 -0.165 3.814 3.960 0.031 0.000 0.686 347 G C -0.982 173.960 174.900 0.071 0.000 1.275 347 G CA -0.705 44.396 45.100 0.001 0.000 0.871 347 G HN 0.342 nan 8.290 nan 0.000 0.603 348 H N 0.963 119.959 119.070 -0.123 0.000 2.488 348 H HA 0.570 5.144 4.556 0.029 0.000 0.237 348 H C -2.562 172.712 175.328 -0.090 0.000 1.395 348 H CA -2.102 53.910 56.048 -0.061 0.000 1.491 348 H CB 1.133 30.896 29.762 0.002 0.000 1.567 348 H HN 0.380 nan 8.280 nan 0.000 0.508 349 P HA 0.087 nan 4.420 nan 0.000 0.273 349 P C 1.223 178.342 177.300 -0.301 0.000 1.319 349 P CA 0.002 62.982 63.100 -0.199 0.000 0.885 349 P CB 0.370 32.015 31.700 -0.092 0.000 1.015 350 I N 2.352 122.627 120.570 -0.492 0.000 2.094 350 I HA -0.337 3.852 4.170 0.031 0.000 0.236 350 I C 2.490 178.498 176.117 -0.181 0.000 1.016 350 I CA 2.342 63.358 61.300 -0.474 0.000 1.294 350 I CB -1.323 36.488 38.000 -0.315 0.000 1.006 350 I HN 0.373 nan 8.210 nan 0.000 0.397 351 G N -0.330 108.390 108.800 -0.133 0.000 2.470 351 G HA2 -0.079 3.899 3.960 0.031 0.000 0.220 351 G HA3 -0.079 3.899 3.960 0.031 0.000 0.220 351 G C 1.686 176.539 174.900 -0.077 0.000 1.121 351 G CA 0.835 45.884 45.100 -0.085 0.000 0.766 351 G HN 0.566 nan 8.290 nan 0.000 0.553 352 A N 0.186 122.956 122.820 -0.082 0.000 1.997 352 A HA 0.299 4.637 4.320 0.031 0.000 0.212 352 A C 2.558 180.114 177.584 -0.047 0.000 1.178 352 A CA 1.451 53.448 52.037 -0.067 0.000 0.698 352 A CB -0.274 18.683 19.000 -0.071 0.000 0.842 352 A HN 0.214 nan 8.150 nan 0.000 0.458 353 S N 0.222 115.903 115.700 -0.031 0.000 2.380 353 S HA -0.192 4.296 4.470 0.031 0.000 0.229 353 S C 2.024 176.594 174.600 -0.050 0.000 1.043 353 S CA 1.557 59.748 58.200 -0.015 0.000 1.038 353 S CB -0.633 62.595 63.200 0.046 0.000 0.872 353 S HN 0.778 nan 8.310 nan 0.000 0.456 354 G N 0.787 109.553 108.800 -0.056 0.000 2.422 354 G HA2 -0.038 3.941 3.960 0.031 0.000 0.218 354 G HA3 -0.038 3.941 3.960 0.031 0.000 0.218 354 G C 1.497 176.386 174.900 -0.018 0.000 1.146 354 G CA 0.925 46.001 45.100 -0.039 0.000 0.769 354 G HN 0.608 nan 8.290 nan 0.000 0.547 355 A N 0.231 123.036 122.820 -0.026 0.000 1.970 355 A HA 0.130 4.468 4.320 0.031 0.000 0.216 355 A C 2.363 179.950 177.584 0.005 0.000 1.170 355 A CA 1.447 53.475 52.037 -0.015 0.000 0.645 355 A CB -0.359 18.621 19.000 -0.033 0.000 0.816 355 A HN 0.211 nan 8.150 nan 0.000 0.447 356 R N 0.921 121.418 120.500 -0.005 0.000 2.096 356 R HA -0.172 4.186 4.340 0.031 0.000 0.240 356 R C 1.964 178.278 176.300 0.022 0.000 1.139 356 R CA 2.208 58.308 56.100 0.001 0.000 0.952 356 R CB -0.750 29.543 30.300 -0.011 0.000 0.854 356 R HN 0.765 nan 8.270 nan 0.000 0.436 357 I N -2.251 118.335 120.570 0.026 0.000 2.876 357 I HA -0.082 4.107 4.170 0.031 0.000 0.264 357 I C 2.168 178.321 176.117 0.061 0.000 1.204 357 I CA 0.664 61.993 61.300 0.048 0.000 1.485 357 I CB -0.218 37.815 38.000 0.054 0.000 1.103 357 I HN 0.036 nan 8.210 nan 0.000 0.446 358 L N 1.479 122.733 121.223 0.051 0.000 2.046 358 L HA -0.183 4.175 4.340 0.031 0.000 0.208 358 L C 2.408 179.333 176.870 0.091 0.000 1.077 358 L CA 1.729 56.603 54.840 0.056 0.000 0.747 358 L CB -0.690 41.390 42.059 0.034 0.000 0.896 358 L HN 0.453 nan 8.230 nan 0.000 0.432 359 N N -0.759 118.014 118.700 0.121 0.000 2.025 359 N HA -0.191 4.568 4.740 0.031 0.000 0.194 359 N C 1.562 177.254 175.510 0.302 0.000 1.044 359 N CA 2.270 55.462 53.050 0.237 0.000 0.851 359 N CB -0.169 38.429 38.487 0.185 0.000 1.036 359 N HN 0.348 nan 8.380 nan 0.000 0.422 360 T N 2.956 117.628 114.554 0.196 0.000 2.720 360 T HA -0.110 4.258 4.350 0.031 0.000 0.268 360 T C 1.963 176.773 174.700 0.183 0.000 1.037 360 T CA 0.503 62.730 62.100 0.212 0.000 1.144 360 T CB -0.296 68.673 68.868 0.168 0.000 0.864 360 T HN 0.199 nan 8.240 nan 0.000 0.444 361 L N 0.479 121.776 121.223 0.123 0.000 2.012 361 L HA -0.093 4.265 4.340 0.031 0.000 0.210 361 L C 2.340 179.251 176.870 0.068 0.000 1.073 361 L CA 1.732 56.618 54.840 0.078 0.000 0.748 361 L CB -0.442 41.650 42.059 0.055 0.000 0.891 361 L HN 0.342 nan 8.230 nan 0.000 0.431 362 L N -1.534 119.726 121.223 0.062 0.000 2.027 362 L HA -0.227 4.132 4.340 0.031 0.000 0.206 362 L C 2.447 179.255 176.870 -0.104 0.000 1.074 362 L CA 1.263 56.068 54.840 -0.059 0.000 0.745 362 L CB -0.556 41.404 42.059 -0.166 0.000 0.898 362 L HN 0.126 nan 8.230 nan 0.000 0.433 363 F N -0.006 119.968 119.950 0.039 0.000 2.293 363 F HA -0.139 4.387 4.527 -0.001 0.000 0.297 363 F C 2.584 178.400 175.800 0.026 0.000 1.089 363 F CA 0.974 58.996 58.000 0.037 0.000 1.377 363 F CB -0.143 38.890 39.000 0.054 0.000 1.051 363 F HN 0.048 nan 8.300 nan 0.000 0.511 364 E N 0.455 120.767 120.200 0.188 0.000 2.152 364 E HA -0.166 4.203 4.350 0.031 0.000 0.192 364 E C 2.101 178.728 176.600 0.044 0.000 0.983 364 E CA 1.293 57.750 56.400 0.095 0.000 0.818 364 E CB -0.249 29.497 29.700 0.077 0.000 0.758 364 E HN 0.333 nan 8.360 nan 0.000 0.467 365 M N -0.019 119.597 119.600 0.027 0.000 2.067 365 M HA -0.166 4.332 4.480 0.031 0.000 0.260 365 M C 2.406 178.700 176.300 -0.011 0.000 1.069 365 M CA 1.875 57.173 55.300 -0.003 0.000 1.117 365 M CB -0.279 32.313 32.600 -0.013 0.000 1.334 365 M HN 0.001 nan 8.290 nan 0.000 0.407 366 K N 0.371 120.759 120.400 -0.021 0.000 2.026 366 K HA -0.214 4.124 4.320 0.031 0.000 0.208 366 K C 2.088 178.693 176.600 0.008 0.000 1.048 366 K CA 1.591 57.865 56.287 -0.021 0.000 0.929 366 K CB -0.163 32.306 32.500 -0.052 0.000 0.713 366 K HN 0.116 nan 8.250 nan 0.000 0.439 367 R N 0.899 121.421 120.500 0.036 0.000 2.133 367 R HA -0.219 4.140 4.340 0.031 0.000 0.245 367 R C 2.193 178.499 176.300 0.011 0.000 1.137 367 R CA 2.497 58.618 56.100 0.036 0.000 0.947 367 R CB -0.221 30.108 30.300 0.050 0.000 0.865 367 R HN 0.354 nan 8.270 nan 0.000 0.437 368 R N -1.432 119.071 120.500 0.004 0.000 2.312 368 R HA 0.198 4.557 4.340 0.031 0.000 0.205 368 R C 0.855 177.147 176.300 -0.013 0.000 0.904 368 R CA 0.667 56.762 56.100 -0.007 0.000 1.052 368 R CB 0.382 30.674 30.300 -0.013 0.000 1.014 368 R HN 0.338 nan 8.270 nan 0.000 0.503 369 G N 0.605 109.397 108.800 -0.013 0.000 2.147 369 G HA2 -0.309 3.669 3.960 0.031 0.000 0.244 369 G HA3 -0.309 3.669 3.960 0.031 0.000 0.244 369 G C 0.232 175.116 174.900 -0.027 0.000 1.005 369 G CA 0.035 45.124 45.100 -0.018 0.000 0.713 369 G HN 0.688 nan 8.290 nan 0.000 0.515 370 A N -0.420 122.383 122.820 -0.028 0.000 2.477 370 A HA 0.653 4.992 4.320 0.031 0.000 0.246 370 A C 1.395 178.951 177.584 -0.048 0.000 1.078 370 A CA 0.866 52.879 52.037 -0.040 0.000 0.770 370 A CB 0.237 19.215 19.000 -0.037 0.000 1.011 370 A HN 0.554 nan 8.150 nan 0.000 0.494 371 R N 1.199 121.655 120.500 -0.073 0.000 2.080 371 R HA 0.037 4.396 4.340 0.031 0.000 0.222 371 R C -0.177 176.059 176.300 -0.106 0.000 1.107 371 R CA 0.951 57.000 56.100 -0.086 0.000 0.980 371 R CB -0.039 30.192 30.300 -0.114 0.000 0.879 371 R HN 0.652 nan 8.270 nan 0.000 0.439 372 K N 0.681 120.980 120.400 -0.168 0.000 2.413 372 K HA 0.421 4.759 4.320 0.031 0.000 0.257 372 K C -0.657 175.911 176.600 -0.053 0.000 0.946 372 K CA -0.489 55.659 56.287 -0.232 0.000 0.823 372 K CB 2.334 34.406 32.500 -0.712 0.000 1.109 372 K HN 0.098 nan 8.250 nan 0.000 0.427 373 G N 1.990 110.857 108.800 0.112 0.000 2.600 373 G HA2 0.781 4.759 3.960 0.031 0.000 0.303 373 G HA3 0.781 4.759 3.960 0.031 0.000 0.303 373 G C -1.708 173.315 174.900 0.206 0.000 1.253 373 G CA -0.725 44.443 45.100 0.114 0.000 0.974 373 G HN 0.503 nan 8.290 nan 0.000 0.483 374 L N 0.125 121.416 121.223 0.114 0.000 2.493 374 L HA 0.811 5.170 4.340 0.031 0.000 0.265 374 L C -0.533 176.372 176.870 0.058 0.000 0.954 374 L CA -0.828 54.088 54.840 0.126 0.000 0.844 374 L CB 1.945 44.108 42.059 0.174 0.000 1.302 374 L HN 0.824 nan 8.230 nan 0.000 0.405 375 A N 2.743 125.615 122.820 0.086 0.000 2.350 375 A HA 0.859 5.198 4.320 0.031 0.000 0.324 375 A C -0.631 177.019 177.584 0.110 0.000 1.118 375 A CA -0.429 51.653 52.037 0.075 0.000 0.783 375 A CB 1.909 20.951 19.000 0.069 0.000 1.236 375 A HN 0.664 nan 8.150 nan 0.000 0.457 376 T N 1.199 115.824 114.554 0.119 0.000 3.012 376 T HA 0.590 4.958 4.350 0.031 0.000 0.330 376 T C -1.811 172.987 174.700 0.163 0.000 1.321 376 T CA -0.278 61.914 62.100 0.154 0.000 1.067 376 T CB 0.449 69.441 68.868 0.207 0.000 1.235 376 T HN 0.598 nan 8.240 nan 0.000 0.479 377 L N 3.275 124.590 121.223 0.154 0.000 2.409 377 L HA 0.728 5.087 4.340 0.031 0.000 0.262 377 L C 0.310 177.285 176.870 0.175 0.000 0.992 377 L CA -0.879 54.070 54.840 0.181 0.000 0.817 377 L CB 1.858 43.957 42.059 0.067 0.000 1.350 377 L HN 0.947 nan 8.230 nan 0.000 0.411 378 C N 0.590 120.023 119.300 0.221 0.000 2.443 378 C HA 0.845 5.323 4.460 0.031 0.000 0.369 378 C C -0.020 175.077 174.990 0.178 0.000 1.241 378 C CA -0.916 58.204 59.018 0.171 0.000 2.413 378 C CB 0.015 27.840 27.740 0.142 0.000 2.451 378 C HN 0.630 nan 8.230 nan 0.000 0.595 379 I N 1.806 122.464 120.570 0.147 0.000 2.569 379 I HA 0.477 4.666 4.170 0.031 0.000 0.290 379 I C 0.864 177.065 176.117 0.140 0.000 1.088 379 I CA -0.330 61.053 61.300 0.138 0.000 1.047 379 I CB 1.551 39.621 38.000 0.117 0.000 1.237 379 I HN 1.032 nan 8.210 nan 0.000 0.421 380 G N 2.619 111.503 108.800 0.140 0.000 2.484 380 G HA2 0.381 4.359 3.960 0.031 0.000 0.235 380 G HA3 0.381 4.359 3.960 0.031 0.000 0.235 380 G C 0.966 175.951 174.900 0.141 0.000 1.282 380 G CA 0.652 45.832 45.100 0.133 0.000 0.857 380 G HN 1.242 nan 8.290 nan 0.000 0.571 381 G N -0.092 108.818 108.800 0.184 0.000 2.199 381 G HA2 0.248 4.227 3.960 0.031 0.000 0.254 381 G HA3 0.248 4.227 3.960 0.031 0.000 0.254 381 G C 1.162 176.194 174.900 0.220 0.000 0.982 381 G CA 0.859 46.124 45.100 0.275 0.000 0.632 381 G HN 2.779 nan 8.290 nan 0.000 0.529 382 G N -0.797 108.101 108.800 0.164 0.000 2.851 382 G HA2 0.173 4.151 3.960 0.031 0.000 0.272 382 G HA3 0.173 4.151 3.960 0.031 0.000 0.272 382 G C -0.234 174.726 174.900 0.100 0.000 1.100 382 G CA 0.764 45.938 45.100 0.124 0.000 1.197 382 G HN 1.278 nan 8.290 nan 0.000 0.561 383 M N -0.559 119.103 119.600 0.104 0.000 2.578 383 M HA 0.678 5.176 4.480 0.031 0.000 0.276 383 M C 0.280 176.641 176.300 0.101 0.000 1.245 383 M CA -0.340 55.017 55.300 0.095 0.000 0.871 383 M CB 2.537 35.198 32.600 0.102 0.000 1.722 383 M HN 0.741 nan 8.290 nan 0.000 0.473 384 G N 0.356 109.214 108.800 0.097 0.000 2.519 384 G HA2 0.749 4.727 3.960 0.031 0.000 0.307 384 G HA3 0.749 4.727 3.960 0.031 0.000 0.307 384 G C -2.157 172.817 174.900 0.123 0.000 1.266 384 G CA -0.672 44.492 45.100 0.107 0.000 0.970 384 G HN 0.579 nan 8.290 nan 0.000 0.481 385 V N -0.050 119.947 119.914 0.139 0.000 2.841 385 V HA 0.915 5.053 4.120 0.031 0.000 0.310 385 V C -0.679 175.517 176.094 0.170 0.000 1.090 385 V CA -0.128 62.278 62.300 0.176 0.000 0.930 385 V CB 1.684 33.620 31.823 0.189 0.000 1.014 385 V HN 1.701 nan 8.190 nan 0.000 0.425 386 A N 6.851 129.787 122.820 0.195 0.000 2.515 386 A HA 0.932 5.271 4.320 0.031 0.000 0.298 386 A C -1.095 176.612 177.584 0.206 0.000 1.059 386 A CA -0.613 51.529 52.037 0.176 0.000 0.698 386 A CB 2.088 21.181 19.000 0.156 0.000 1.289 386 A HN 1.345 nan 8.150 nan 0.000 0.404 387 M N 1.533 121.235 119.600 0.170 0.000 2.393 387 M HA 0.562 5.061 4.480 0.031 0.000 0.299 387 M C -1.753 174.617 176.300 0.117 0.000 1.103 387 M CA -0.306 55.093 55.300 0.166 0.000 0.910 387 M CB 1.634 34.319 32.600 0.141 0.000 1.659 387 M HN 0.697 nan 8.290 nan 0.000 0.445 388 C N 5.067 124.404 119.300 0.063 0.000 2.350 388 C HA 0.722 5.201 4.460 0.031 0.000 0.348 388 C C -0.339 174.706 174.990 0.092 0.000 1.260 388 C CA -0.712 58.327 59.018 0.035 0.000 1.966 388 C CB 0.426 27.982 27.740 -0.308 0.000 2.380 388 C HN 0.631 nan 8.230 nan 0.000 0.535 389 I N 2.685 123.399 120.570 0.239 0.000 2.608 389 I HA 0.525 4.714 4.170 0.031 0.000 0.295 389 I C -0.224 176.094 176.117 0.334 0.000 1.049 389 I CA -0.274 61.155 61.300 0.214 0.000 1.063 389 I CB 1.706 39.780 38.000 0.123 0.000 1.248 389 I HN 0.742 nan 8.210 nan 0.000 0.424 390 E N 3.087 123.443 120.200 0.261 0.000 2.293 390 E HA 0.453 4.822 4.350 0.031 0.000 0.270 390 E C -0.754 175.904 176.600 0.096 0.000 0.879 390 E CA -0.486 56.040 56.400 0.211 0.000 0.756 390 E CB 2.036 31.927 29.700 0.318 0.000 1.208 390 E HN 0.658 nan 8.360 nan 0.000 0.428 391 S N 4.121 119.846 115.700 0.043 0.000 2.565 391 S HA 0.367 4.856 4.470 0.031 0.000 0.276 391 S C 0.198 174.808 174.600 0.017 0.000 1.326 391 S CA -0.664 57.544 58.200 0.014 0.000 1.045 391 S CB 0.544 63.739 63.200 -0.009 0.000 0.918 391 S HN 0.481 nan 8.310 nan 0.000 0.505 392 L N 0.000 121.229 121.223 0.010 0.000 2.949 392 L HA 0.000 4.359 4.340 0.031 0.000 0.249 392 L CA 0.000 54.846 54.840 0.010 0.000 0.813 392 L CB 0.000 42.065 42.059 0.010 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502