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 2wl6_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EAHEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGNPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.204 63.200 0.006 0.000 0.593 5 I N 2.908 123.478 120.570 0.000 0.000 2.498 5 I HA 0.747 4.918 4.170 0.000 0.000 0.290 5 I C -0.294 175.818 176.117 -0.009 0.000 1.032 5 I CA -0.803 60.494 61.300 -0.006 0.000 1.073 5 I CB 2.144 40.138 38.000 -0.010 0.000 1.251 5 I HN 0.329 nan 8.210 nan 0.000 0.426 6 V N 3.813 123.719 119.914 -0.013 0.000 3.126 6 V HA 0.671 4.791 4.120 0.000 0.000 0.314 6 V C -0.604 175.474 176.094 -0.027 0.000 1.138 6 V CA -0.823 61.468 62.300 -0.016 0.000 1.034 6 V CB 2.192 34.008 31.823 -0.012 0.000 1.075 6 V HN 0.504 nan 8.190 nan 0.000 0.442 7 I N 2.091 122.641 120.570 -0.035 0.000 2.330 7 I HA 0.560 4.730 4.170 0.000 0.000 0.286 7 I C 1.084 177.169 176.117 -0.053 0.000 1.025 7 I CA -0.308 60.964 61.300 -0.048 0.000 1.197 7 I CB 1.657 39.619 38.000 -0.063 0.000 1.358 7 I HN 0.873 nan 8.210 nan 0.000 0.467 8 A N 4.711 127.507 122.820 -0.040 0.000 2.251 8 A HA 0.327 4.647 4.320 0.000 0.000 0.209 8 A C 0.655 178.217 177.584 -0.036 0.000 1.187 8 A CA 0.624 52.641 52.037 -0.033 0.000 0.823 8 A CB -0.217 18.772 19.000 -0.018 0.000 0.846 8 A HN 0.751 nan 8.150 nan 0.000 0.486 9 S N -3.802 111.869 115.700 -0.048 0.000 2.701 9 S HA 0.643 5.113 4.470 0.000 0.000 0.267 9 S C -0.735 173.848 174.600 -0.029 0.000 1.034 9 S CA -0.293 57.882 58.200 -0.041 0.000 0.867 9 S CB 0.307 63.515 63.200 0.013 0.000 1.123 9 S HN 1.779 nan 8.310 nan 0.000 0.470 10 A N 0.106 122.944 122.820 0.031 0.000 2.588 10 A HA 1.094 5.414 4.320 0.000 0.000 0.290 10 A C -0.782 176.939 177.584 0.228 0.000 1.136 10 A CA -0.508 51.585 52.037 0.092 0.000 0.681 10 A CB 0.701 19.732 19.000 0.050 0.000 1.282 10 A HN 2.615 nan 8.150 nan 0.000 0.421 11 A N 0.096 123.023 122.820 0.179 0.000 2.590 11 A HA 0.793 5.114 4.320 0.000 0.000 0.296 11 A C -0.874 176.761 177.584 0.085 0.000 1.050 11 A CA -0.065 52.059 52.037 0.146 0.000 0.697 11 A CB 1.079 20.137 19.000 0.097 0.000 1.277 11 A HN 1.996 nan 8.150 nan 0.000 0.411 12 R N -0.018 120.514 120.500 0.054 0.000 2.698 12 R HA 0.770 5.110 4.340 0.000 0.000 0.275 12 R C -0.097 176.213 176.300 0.017 0.000 1.001 12 R CA 0.043 56.156 56.100 0.022 0.000 0.896 12 R CB 1.298 31.604 30.300 0.010 0.000 1.218 12 R HN 1.091 nan 8.270 nan 0.000 0.462 13 T N -0.245 114.314 114.554 0.008 0.000 2.748 13 T HA 0.407 4.758 4.350 0.000 0.000 0.304 13 T C 0.718 175.457 174.700 0.066 0.000 1.041 13 T CA -0.221 61.904 62.100 0.043 0.000 1.033 13 T CB 0.720 69.562 68.868 -0.044 0.000 0.995 13 T HN 0.761 nan 8.240 nan 0.000 0.536 14 A N 1.525 124.432 122.820 0.145 0.000 2.440 14 A HA 0.520 4.841 4.320 0.000 0.000 0.251 14 A C 0.453 178.124 177.584 0.145 0.000 1.089 14 A CA -0.764 51.331 52.037 0.097 0.000 0.779 14 A CB -0.082 18.976 19.000 0.097 0.000 1.022 14 A HN 0.862 nan 8.150 nan 0.000 0.492 15 V N 2.150 122.089 119.914 0.042 0.000 2.715 15 V HA 0.444 4.564 4.120 0.000 0.000 0.299 15 V C 1.168 177.295 176.094 0.055 0.000 1.054 15 V CA 0.694 63.025 62.300 0.052 0.000 1.077 15 V CB 1.080 32.889 31.823 -0.023 0.000 0.972 15 V HN 1.095 nan 8.190 nan 0.000 0.484 16 G N 2.739 111.591 108.800 0.087 0.000 2.432 16 G HA2 0.504 4.464 3.960 0.000 0.000 0.331 16 G HA3 0.504 4.464 3.960 0.000 0.000 0.331 16 G C -0.368 174.546 174.900 0.023 0.000 1.170 16 G CA -0.443 44.643 45.100 -0.022 0.000 0.943 16 G HN 0.641 nan 8.290 nan 0.000 0.483 17 S N -0.076 115.642 115.700 0.030 0.000 2.579 17 S HA 0.228 4.699 4.470 0.000 0.000 0.275 17 S C -0.056 174.631 174.600 0.145 0.000 1.345 17 S CA -0.330 57.955 58.200 0.141 0.000 1.031 17 S CB 0.472 63.758 63.200 0.143 0.000 0.892 17 S HN 0.396 nan 8.310 nan 0.000 0.529 18 F N 3.683 123.648 119.950 0.024 0.000 2.608 18 F HA 0.031 4.559 4.527 0.000 0.000 0.380 18 F C 1.308 177.121 175.800 0.021 0.000 1.083 18 F CA -0.007 58.002 58.000 0.015 0.000 1.266 18 F CB -0.320 38.692 39.000 0.021 0.000 1.076 18 F HN 0.672 nan 8.300 nan 0.000 0.574 19 N N 2.000 120.409 118.700 -0.486 0.000 2.690 19 N HA -0.228 4.512 4.740 0.000 0.000 0.249 19 N C 0.626 176.053 175.510 -0.138 0.000 1.125 19 N CA 1.001 53.843 53.050 -0.346 0.000 0.794 19 N CB -1.497 36.771 38.487 -0.366 0.000 1.152 19 N HN 0.785 nan 8.380 nan 0.000 0.571 20 G N 0.031 108.782 108.800 -0.081 0.000 3.229 20 G HA2 0.468 4.429 3.960 0.000 0.000 0.165 20 G HA3 0.468 4.429 3.960 0.000 0.000 0.165 20 G C 1.290 176.119 174.900 -0.118 0.000 1.753 20 G CA 0.862 45.919 45.100 -0.073 0.000 1.054 20 G HN 0.309 nan 8.290 nan 0.000 0.544 21 A N -0.743 121.937 122.820 -0.234 0.000 1.948 21 A HA 0.031 4.351 4.320 0.000 0.000 0.220 21 A C 1.682 179.120 177.584 -0.244 0.000 1.177 21 A CA 1.671 53.488 52.037 -0.366 0.000 0.636 21 A CB -0.456 18.097 19.000 -0.745 0.000 0.815 21 A HN 0.347 nan 8.150 nan 0.000 0.449 22 F N -1.166 118.752 119.950 -0.052 0.000 2.668 22 F HA 0.480 5.007 4.527 0.001 0.000 0.301 22 F C 2.028 177.771 175.800 -0.096 0.000 1.106 22 F CA -0.811 57.132 58.000 -0.094 0.000 1.289 22 F CB -0.784 38.120 39.000 -0.161 0.000 1.006 22 F HN 0.220 nan 8.300 nan 0.000 0.535 23 A N 0.401 123.252 122.820 0.051 0.000 2.042 23 A HA -0.227 4.093 4.320 0.000 0.000 0.222 23 A C 1.707 179.277 177.584 -0.024 0.000 1.167 23 A CA 1.999 54.015 52.037 -0.035 0.000 0.649 23 A CB -0.423 18.532 19.000 -0.075 0.000 0.809 23 A HN 0.380 nan 8.150 nan 0.000 0.457 24 N N -0.834 117.875 118.700 0.015 0.000 2.299 24 N HA 0.079 4.820 4.740 0.000 0.000 0.246 24 N C -0.895 174.617 175.510 0.004 0.000 1.254 24 N CA 0.097 53.150 53.050 0.005 0.000 0.879 24 N CB 0.850 39.344 38.487 0.011 0.000 1.214 24 N HN 0.187 nan 8.380 nan 0.000 0.510 25 T N 2.590 117.136 114.554 -0.015 0.000 2.744 25 T HA 0.319 4.670 4.350 0.000 0.000 0.291 25 T C -2.559 172.047 174.700 -0.156 0.000 0.957 25 T CA -1.267 60.779 62.100 -0.091 0.000 1.002 25 T CB 1.893 70.629 68.868 -0.220 0.000 0.919 25 T HN -0.077 nan 8.240 nan 0.000 0.468 26 P HA 0.137 nan 4.420 nan 0.000 0.263 26 P C 0.702 177.806 177.300 -0.327 0.000 1.195 26 P CA -0.088 62.877 63.100 -0.225 0.000 0.762 26 P CB 0.431 31.931 31.700 -0.334 0.000 0.799 27 A N 4.971 127.678 122.820 -0.188 0.000 1.909 27 A HA -0.294 4.027 4.320 0.000 0.000 0.221 27 A C 1.957 179.429 177.584 -0.187 0.000 1.223 27 A CA 2.293 54.225 52.037 -0.175 0.000 0.658 27 A CB -1.843 17.117 19.000 -0.067 0.000 0.831 27 A HN 0.790 nan 8.150 nan 0.000 0.462 28 H N -1.282 117.745 119.070 -0.073 0.000 2.489 28 H HA -0.060 4.496 4.556 0.001 0.000 0.295 28 H C 1.634 176.940 175.328 -0.036 0.000 1.082 28 H CA 1.414 57.431 56.048 -0.051 0.000 1.295 28 H CB -0.494 29.252 29.762 -0.027 0.000 1.380 28 H HN 0.679 nan 8.280 nan 0.000 0.548 29 E N 0.763 120.715 120.200 -0.414 0.000 2.110 29 E HA -0.073 4.277 4.350 0.000 0.000 0.193 29 E C 2.435 179.026 176.600 -0.015 0.000 0.988 29 E CA 0.986 57.299 56.400 -0.146 0.000 0.804 29 E CB 0.071 29.697 29.700 -0.123 0.000 0.745 29 E HN 0.395 nan 8.360 nan 0.000 0.458 30 L N -0.156 120.898 121.223 -0.281 0.000 2.141 30 L HA -0.082 4.259 4.340 0.000 0.000 0.209 30 L C 2.436 179.229 176.870 -0.127 0.000 1.094 30 L CA 1.188 55.805 54.840 -0.371 0.000 0.763 30 L CB -0.474 41.242 42.059 -0.573 0.000 0.908 30 L HN 0.197 nan 8.230 nan 0.000 0.437 31 G N -0.448 108.302 108.800 -0.083 0.000 2.433 31 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 31 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 31 G C 1.800 176.705 174.900 0.009 0.000 1.186 31 G CA 0.809 45.890 45.100 -0.032 0.000 0.779 31 G HN 0.437 nan 8.290 nan 0.000 0.543 32 A N 0.333 123.177 122.820 0.040 0.000 1.896 32 A HA -0.181 4.139 4.320 0.000 0.000 0.220 32 A C 2.512 180.127 177.584 0.052 0.000 1.206 32 A CA 2.906 54.975 52.037 0.054 0.000 0.647 32 A CB -1.356 17.690 19.000 0.076 0.000 0.828 32 A HN 0.328 nan 8.150 nan 0.000 0.455 33 T N -0.429 114.178 114.554 0.090 0.000 2.665 33 T HA -0.150 4.201 4.350 0.000 0.000 0.268 33 T C 1.872 176.607 174.700 0.058 0.000 1.035 33 T CA 1.778 63.934 62.100 0.094 0.000 1.151 33 T CB -0.522 68.481 68.868 0.225 0.000 0.862 33 T HN 0.201 nan 8.240 nan 0.000 0.438 34 V N 1.376 121.315 119.914 0.041 0.000 2.407 34 V HA -0.131 3.989 4.120 0.000 0.000 0.248 34 V C 2.362 178.467 176.094 0.019 0.000 1.055 34 V CA 1.321 63.636 62.300 0.024 0.000 1.049 34 V CB -0.680 31.143 31.823 -0.000 0.000 0.662 34 V HN 0.501 nan 8.190 nan 0.000 0.455 35 I N -0.012 120.566 120.570 0.013 0.000 2.113 35 I HA -0.230 3.941 4.170 0.000 0.000 0.238 35 I C 2.668 178.792 176.117 0.013 0.000 1.070 35 I CA 1.778 63.082 61.300 0.007 0.000 1.332 35 I CB -0.690 37.312 38.000 0.004 0.000 1.044 35 I HN 0.254 nan 8.210 nan 0.000 0.402 36 S N 0.843 116.553 115.700 0.016 0.000 2.365 36 S HA -0.247 4.223 4.470 0.000 0.000 0.225 36 S C 2.246 176.858 174.600 0.019 0.000 1.039 36 S CA 1.583 59.791 58.200 0.015 0.000 1.033 36 S CB -0.485 62.722 63.200 0.012 0.000 0.887 36 S HN 0.566 nan 8.310 nan 0.000 0.447 37 A N 1.296 124.132 122.820 0.026 0.000 1.908 37 A HA -0.123 4.198 4.320 0.000 0.000 0.218 37 A C 2.454 180.062 177.584 0.040 0.000 1.181 37 A CA 2.042 54.100 52.037 0.035 0.000 0.627 37 A CB -1.107 17.920 19.000 0.044 0.000 0.818 37 A HN 0.599 nan 8.150 nan 0.000 0.445 38 V N -3.011 116.923 119.914 0.034 0.000 2.548 38 V HA -0.102 4.019 4.120 0.000 0.000 0.249 38 V C 2.150 178.258 176.094 0.023 0.000 1.055 38 V CA 1.381 63.701 62.300 0.033 0.000 1.065 38 V CB -0.902 30.933 31.823 0.019 0.000 0.681 38 V HN 0.267 nan 8.190 nan 0.000 0.462 39 L N 0.887 122.121 121.223 0.017 0.000 2.056 39 L HA -0.034 4.306 4.340 0.000 0.000 0.207 39 L C 2.632 179.512 176.870 0.016 0.000 1.078 39 L CA 2.058 56.906 54.840 0.012 0.000 0.749 39 L CB -1.380 40.684 42.059 0.010 0.000 0.901 39 L HN 0.467 nan 8.230 nan 0.000 0.433 40 E N -1.282 118.930 120.200 0.020 0.000 2.442 40 E HA -0.023 4.327 4.350 0.000 0.000 0.195 40 E C 1.908 178.524 176.600 0.027 0.000 1.030 40 E CA 0.058 56.470 56.400 0.020 0.000 0.869 40 E CB 0.145 29.855 29.700 0.017 0.000 0.857 40 E HN 0.342 nan 8.360 nan 0.000 0.505 41 R N -0.245 120.277 120.500 0.036 0.000 2.310 41 R HA 0.197 4.538 4.340 0.000 0.000 0.202 41 R C 1.391 177.714 176.300 0.039 0.000 0.933 41 R CA 0.580 56.710 56.100 0.049 0.000 1.054 41 R CB 0.501 30.848 30.300 0.077 0.000 0.985 41 R HN 0.013 nan 8.270 nan 0.000 0.489 42 A N -0.293 122.542 122.820 0.026 0.000 2.324 42 A HA 0.332 4.652 4.320 0.000 0.000 0.220 42 A C 1.246 178.838 177.584 0.013 0.000 1.209 42 A CA 0.510 52.557 52.037 0.016 0.000 0.918 42 A CB 0.547 19.552 19.000 0.009 0.000 0.959 42 A HN 0.294 nan 8.150 nan 0.000 0.507 43 G N -0.840 107.968 108.800 0.014 0.000 2.132 43 G HA2 -0.144 3.816 3.960 0.000 0.000 0.228 43 G HA3 -0.144 3.816 3.960 0.000 0.000 0.228 43 G C -0.029 174.876 174.900 0.009 0.000 1.000 43 G CA 0.150 45.257 45.100 0.011 0.000 0.693 43 G HN 0.965 nan 8.290 nan 0.000 0.515 44 V N 0.202 120.121 119.914 0.009 0.000 2.513 44 V HA 0.848 4.968 4.120 0.000 0.000 0.299 44 V C 0.660 176.758 176.094 0.007 0.000 1.035 44 V CA -0.473 61.831 62.300 0.006 0.000 0.889 44 V CB 1.718 33.544 31.823 0.004 0.000 0.988 44 V HN 1.158 nan 8.190 nan 0.000 0.440 45 A N 3.088 125.912 122.820 0.006 0.000 2.309 45 A HA 0.727 5.047 4.320 0.000 0.000 0.298 45 A C 1.432 179.020 177.584 0.005 0.000 1.165 45 A CA 0.138 52.178 52.037 0.006 0.000 0.821 45 A CB 1.009 20.012 19.000 0.005 0.000 1.102 45 A HN 1.445 nan 8.150 nan 0.000 0.500 46 A N 2.525 125.348 122.820 0.006 0.000 2.023 46 A HA -0.131 4.190 4.320 0.000 0.000 0.223 46 A C 2.102 179.689 177.584 0.006 0.000 1.180 46 A CA 2.582 54.622 52.037 0.006 0.000 0.659 46 A CB -1.087 17.917 19.000 0.006 0.000 0.817 46 A HN 1.562 nan 8.150 nan 0.000 0.466 47 G N -1.029 107.774 108.800 0.006 0.000 2.509 47 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 47 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 47 G C 1.225 176.128 174.900 0.006 0.000 1.124 47 G CA 0.850 45.954 45.100 0.006 0.000 0.776 47 G HN 0.733 nan 8.290 nan 0.000 0.547 48 E N -0.223 119.980 120.200 0.006 0.000 2.447 48 E HA 0.118 4.468 4.350 0.000 0.000 0.195 48 E C 0.372 176.975 176.600 0.006 0.000 1.028 48 E CA -0.428 55.975 56.400 0.006 0.000 0.876 48 E CB 0.602 30.305 29.700 0.005 0.000 0.885 48 E HN 0.164 nan 8.360 nan 0.000 0.500 49 V N 2.715 122.632 119.914 0.006 0.000 2.557 49 V HA -0.120 4.000 4.120 0.000 0.000 0.301 49 V C 0.954 177.055 176.094 0.011 0.000 1.026 49 V CA 0.758 63.062 62.300 0.005 0.000 1.137 49 V CB 0.453 32.278 31.823 0.003 0.000 0.917 49 V HN 0.253 nan 8.190 nan 0.000 0.484 50 N N 2.881 121.589 118.700 0.014 0.000 2.333 50 N HA 0.069 4.810 4.740 0.000 0.000 0.178 50 N C 0.498 176.032 175.510 0.040 0.000 1.018 50 N CA 0.492 53.557 53.050 0.025 0.000 0.882 50 N CB 0.467 38.969 38.487 0.025 0.000 0.984 50 N HN 0.856 nan 8.380 nan 0.000 0.434 51 E N -0.474 119.747 120.200 0.036 0.000 2.388 51 E HA 0.281 4.631 4.350 0.000 0.000 0.281 51 E C -2.041 174.560 176.600 0.002 0.000 1.046 51 E CA -0.546 55.888 56.400 0.057 0.000 0.825 51 E CB 1.541 31.316 29.700 0.125 0.000 1.243 51 E HN -0.278 nan 8.360 nan 0.000 0.438 52 V N 3.935 123.834 119.914 -0.024 0.000 2.487 52 V HA 0.523 4.643 4.120 0.000 0.000 0.298 52 V C -0.388 175.547 176.094 -0.264 0.000 1.028 52 V CA -0.537 61.700 62.300 -0.105 0.000 0.860 52 V CB 1.489 33.271 31.823 -0.068 0.000 0.991 52 V HN 0.557 nan 8.190 nan 0.000 0.427 53 I N 6.237 126.578 120.570 -0.382 0.000 2.448 53 I HA 0.465 4.636 4.170 0.000 0.000 0.281 53 I C -0.963 174.867 176.117 -0.478 0.000 1.027 53 I CA -0.212 60.653 61.300 -0.725 0.000 1.111 53 I CB 1.503 39.004 38.000 -0.831 0.000 1.236 53 I HN 0.339 nan 8.210 nan 0.000 0.452 54 L N 5.513 126.497 121.223 -0.397 0.000 2.343 54 L HA 0.584 4.924 4.340 0.000 0.000 0.278 54 L C 0.705 177.460 176.870 -0.193 0.000 0.996 54 L CA -0.548 54.152 54.840 -0.233 0.000 0.831 54 L CB 1.935 43.905 42.059 -0.149 0.000 1.232 54 L HN 0.611 nan 8.230 nan 0.000 0.413 55 G N 2.170 110.873 108.800 -0.161 0.000 2.594 55 G HA2 0.402 4.362 3.960 0.000 0.000 0.243 55 G HA3 0.402 4.362 3.960 0.000 0.000 0.243 55 G C -0.854 174.003 174.900 -0.072 0.000 1.229 55 G CA 0.044 45.079 45.100 -0.110 0.000 0.843 55 G HN 0.639 nan 8.290 nan 0.000 0.578 56 Q N -0.100 119.674 119.800 -0.044 0.000 2.795 56 Q HA 0.148 4.489 4.340 0.000 0.000 0.225 56 Q C -0.820 175.174 176.000 -0.010 0.000 0.967 56 Q CA -0.676 55.111 55.803 -0.027 0.000 1.105 56 Q CB 1.188 29.913 28.738 -0.021 0.000 1.759 56 Q HN 0.312 nan 8.270 nan 0.000 0.514 57 V N 3.933 123.842 119.914 -0.008 0.000 3.125 57 V HA 0.124 4.244 4.120 0.000 0.000 0.249 57 V C 0.685 176.782 176.094 0.005 0.000 1.113 57 V CA 0.697 62.997 62.300 -0.000 0.000 1.106 57 V CB 0.327 32.149 31.823 -0.003 0.000 0.768 57 V HN 0.686 nan 8.190 nan 0.000 0.468 58 L N 1.906 123.132 121.223 0.006 0.000 2.892 58 L HA 0.301 4.641 4.340 0.000 0.000 0.251 58 L C -1.449 175.431 176.870 0.016 0.000 1.339 58 L CA -0.703 54.143 54.840 0.011 0.000 0.900 58 L CB 0.719 42.785 42.059 0.012 0.000 1.246 58 L HN 0.175 nan 8.230 nan 0.000 0.524 59 P HA -0.031 nan 4.420 nan 0.000 0.231 59 P C 0.850 178.166 177.300 0.027 0.000 1.168 59 P CA 0.252 63.367 63.100 0.025 0.000 0.779 59 P CB 0.265 31.979 31.700 0.023 0.000 0.844 60 A N 0.635 123.470 122.820 0.025 0.000 2.600 60 A HA 0.242 4.562 4.320 0.000 0.000 0.253 60 A C 1.645 179.247 177.584 0.030 0.000 0.997 60 A CA 1.157 53.210 52.037 0.027 0.000 0.820 60 A CB -1.420 17.596 19.000 0.027 0.000 0.888 60 A HN 0.488 nan 8.150 nan 0.000 0.508 61 G N 1.561 110.380 108.800 0.031 0.000 2.268 61 G HA2 -0.288 3.672 3.960 0.000 0.000 0.240 61 G HA3 -0.288 3.672 3.960 0.000 0.000 0.240 61 G C 0.795 175.717 174.900 0.037 0.000 1.010 61 G CA 0.739 45.859 45.100 0.033 0.000 0.618 61 G HN 0.847 nan 8.290 nan 0.000 0.516 62 E N 1.205 121.429 120.200 0.041 0.000 2.511 62 E HA 0.369 4.719 4.350 0.000 0.000 0.196 62 E C 1.511 178.122 176.600 0.018 0.000 1.066 62 E CA 0.723 57.157 56.400 0.055 0.000 0.871 62 E CB -0.345 29.401 29.700 0.076 0.000 0.863 62 E HN 1.578 nan 8.360 nan 0.000 0.520 63 G N 1.277 110.082 108.800 0.008 0.000 2.846 63 G HA2 -0.333 3.628 3.960 0.000 0.000 0.660 63 G HA3 -0.333 3.628 3.960 0.000 0.000 0.660 63 G C -0.551 174.333 174.900 -0.028 0.000 1.464 63 G CA -0.411 44.683 45.100 -0.010 0.000 0.891 63 G HN 0.338 nan 8.290 nan 0.000 0.552 64 Q N 0.365 120.150 119.800 -0.025 0.000 2.955 64 Q HA -0.009 4.331 4.340 0.000 0.000 0.361 64 Q C 1.142 177.122 176.000 -0.034 0.000 1.060 64 Q CA 1.195 56.985 55.803 -0.022 0.000 1.177 64 Q CB -0.009 28.717 28.738 -0.020 0.000 0.991 64 Q HN 0.959 nan 8.270 nan 0.000 0.414 65 N N 3.484 122.177 118.700 -0.012 0.000 2.614 65 N HA -0.166 4.574 4.740 0.000 0.000 0.276 65 N C -2.384 173.104 175.510 -0.037 0.000 1.119 65 N CA 0.198 53.247 53.050 -0.003 0.000 0.742 65 N CB -0.135 38.360 38.487 0.015 0.000 0.900 65 N HN 0.392 nan 8.380 nan 0.000 0.549 66 P HA -0.130 nan 4.420 nan 0.000 0.216 66 P C 1.135 178.407 177.300 -0.046 0.000 1.150 66 P CA 2.200 65.257 63.100 -0.072 0.000 0.843 66 P CB -0.002 31.702 31.700 0.007 0.000 0.787 67 A N -0.509 122.300 122.820 -0.017 0.000 2.019 67 A HA -0.203 4.117 4.320 0.000 0.000 0.219 67 A C 2.358 179.932 177.584 -0.017 0.000 1.164 67 A CA 1.723 53.748 52.037 -0.021 0.000 0.644 67 A CB -0.961 18.014 19.000 -0.042 0.000 0.805 67 A HN 0.028 nan 8.150 nan 0.000 0.449 68 R N 0.155 120.646 120.500 -0.015 0.000 2.073 68 R HA -0.087 4.254 4.340 0.000 0.000 0.229 68 R C 2.195 178.472 176.300 -0.038 0.000 1.120 68 R CA 1.919 58.012 56.100 -0.011 0.000 0.967 68 R CB -0.544 29.754 30.300 -0.002 0.000 0.862 68 R HN 0.683 nan 8.270 nan 0.000 0.436 69 Q N -0.099 119.642 119.800 -0.099 0.000 2.030 69 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 69 Q C 2.206 178.192 176.000 -0.025 0.000 0.986 69 Q CA 1.723 57.434 55.803 -0.153 0.000 0.843 69 Q CB -0.410 28.031 28.738 -0.494 0.000 0.904 69 Q HN 0.437 nan 8.270 nan 0.000 0.420 70 A N 1.686 124.522 122.820 0.026 0.000 1.884 70 A HA -0.246 4.074 4.320 0.000 0.000 0.219 70 A C 2.404 180.013 177.584 0.042 0.000 1.197 70 A CA 2.144 54.231 52.037 0.083 0.000 0.637 70 A CB -1.040 17.996 19.000 0.059 0.000 0.827 70 A HN 0.447 nan 8.150 nan 0.000 0.450 71 A N -1.443 121.385 122.820 0.014 0.000 1.930 71 A HA -0.059 4.261 4.320 0.000 0.000 0.217 71 A C 2.175 179.768 177.584 0.014 0.000 1.175 71 A CA 1.827 53.870 52.037 0.009 0.000 0.627 71 A CB -0.409 18.593 19.000 0.003 0.000 0.815 71 A HN 0.478 nan 8.150 nan 0.000 0.443 72 M N -1.164 118.444 119.600 0.013 0.000 2.349 72 M HA -0.011 4.470 4.480 0.000 0.000 0.266 72 M C 2.019 178.332 176.300 0.022 0.000 1.076 72 M CA 1.435 56.742 55.300 0.012 0.000 1.126 72 M CB -0.644 31.958 32.600 0.003 0.000 1.392 72 M HN 0.401 nan 8.290 nan 0.000 0.440 73 K N 1.255 121.678 120.400 0.038 0.000 2.097 73 K HA 0.022 4.342 4.320 0.000 0.000 0.205 73 K C 1.673 178.293 176.600 0.033 0.000 1.050 73 K CA 1.474 57.790 56.287 0.049 0.000 0.938 73 K CB -0.184 32.370 32.500 0.090 0.000 0.718 73 K HN 0.205 nan 8.250 nan 0.000 0.442 74 A N -0.731 122.107 122.820 0.030 0.000 2.238 74 A HA 0.285 4.606 4.320 0.000 0.000 0.208 74 A C 1.443 179.036 177.584 0.014 0.000 1.177 74 A CA 0.764 52.814 52.037 0.021 0.000 0.804 74 A CB -0.547 18.465 19.000 0.019 0.000 0.823 74 A HN 0.521 nan 8.150 nan 0.000 0.482 75 G N -1.458 107.350 108.800 0.014 0.000 2.176 75 G HA2 -0.227 3.734 3.960 0.000 0.000 0.253 75 G HA3 -0.227 3.734 3.960 0.000 0.000 0.253 75 G C 0.282 175.188 174.900 0.009 0.000 0.979 75 G CA 0.042 45.148 45.100 0.010 0.000 0.641 75 G HN 0.861 nan 8.290 nan 0.000 0.530 76 V N 3.497 123.416 119.914 0.009 0.000 2.681 76 V HA 0.211 4.332 4.120 0.000 0.000 0.306 76 V C -0.471 175.629 176.094 0.010 0.000 1.077 76 V CA -0.091 62.214 62.300 0.009 0.000 1.224 76 V CB 0.304 32.132 31.823 0.009 0.000 0.879 76 V HN 0.394 nan 8.190 nan 0.000 0.494 77 P HA 0.001 nan 4.420 nan 0.000 0.269 77 P C 0.414 177.721 177.300 0.011 0.000 1.217 77 P CA -0.193 62.913 63.100 0.009 0.000 0.783 77 P CB 0.462 32.167 31.700 0.009 0.000 0.898 78 Q N 0.279 120.085 119.800 0.009 0.000 2.515 78 Q HA -0.099 4.241 4.340 0.000 0.000 0.212 78 Q C 0.423 176.430 176.000 0.011 0.000 0.970 78 Q CA 1.144 56.952 55.803 0.009 0.000 0.941 78 Q CB -0.214 28.528 28.738 0.006 0.000 0.998 78 Q HN 0.365 nan 8.270 nan 0.000 0.518 79 E N 1.162 121.368 120.200 0.011 0.000 2.318 79 E HA 0.189 4.539 4.350 0.000 0.000 0.193 79 E C 0.347 176.957 176.600 0.016 0.000 0.998 79 E CA 0.661 57.068 56.400 0.011 0.000 0.859 79 E CB 0.326 30.032 29.700 0.009 0.000 0.812 79 E HN 0.501 nan 8.360 nan 0.000 0.492 80 A N 0.637 123.469 122.820 0.020 0.000 2.272 80 A HA 0.554 4.874 4.320 0.000 0.000 0.275 80 A C 0.547 178.155 177.584 0.041 0.000 1.096 80 A CA -0.179 51.876 52.037 0.029 0.000 0.822 80 A CB 0.309 19.325 19.000 0.026 0.000 1.088 80 A HN 0.170 nan 8.150 nan 0.000 0.495 81 T N -2.575 112.017 114.554 0.064 0.000 2.927 81 T HA 0.842 5.192 4.350 0.000 0.000 0.286 81 T C -0.413 174.373 174.700 0.143 0.000 1.040 81 T CA -0.173 61.984 62.100 0.095 0.000 1.010 81 T CB 1.716 70.644 68.868 0.101 0.000 1.177 81 T HN 2.131 nan 8.240 nan 0.000 0.546 82 A N 0.945 123.892 122.820 0.211 0.000 2.555 82 A HA 0.685 5.006 4.320 0.000 0.000 0.297 82 A C -1.767 176.028 177.584 0.351 0.000 1.060 82 A CA -1.099 51.064 52.037 0.210 0.000 0.710 82 A CB 1.139 20.187 19.000 0.080 0.000 1.282 82 A HN 1.114 nan 8.150 nan 0.000 0.399 83 W N 1.065 122.352 121.300 -0.021 0.000 3.074 83 W HA 0.770 5.431 4.660 0.002 0.000 0.332 83 W C -0.237 176.269 176.519 -0.021 0.000 1.253 83 W CA -0.997 56.336 57.345 -0.021 0.000 1.180 83 W CB 0.855 30.303 29.460 -0.020 0.000 1.445 83 W HN 1.310 nan 8.180 nan 0.000 0.573 84 G N 0.846 109.727 108.800 0.135 0.000 2.644 84 G HA2 0.873 4.833 3.960 0.000 0.000 0.307 84 G HA3 0.873 4.833 3.960 0.000 0.000 0.307 84 G C -1.206 173.738 174.900 0.074 0.000 1.250 84 G CA -1.040 44.055 45.100 -0.007 0.000 0.996 84 G HN 0.637 nan 8.290 nan 0.000 0.489 85 M N -1.050 118.552 119.600 0.004 0.000 2.721 85 M HA 0.626 5.107 4.480 0.000 0.000 0.271 85 M C -1.548 174.766 176.300 0.024 0.000 1.259 85 M CA -1.116 54.222 55.300 0.063 0.000 0.835 85 M CB 2.141 34.803 32.600 0.104 0.000 1.689 85 M HN 0.357 nan 8.290 nan 0.000 0.470 86 N N 0.743 119.469 118.700 0.043 0.000 2.607 86 N HA 0.299 5.039 4.740 0.000 0.000 0.271 86 N C -1.781 173.751 175.510 0.037 0.000 1.142 86 N CA -0.065 53.002 53.050 0.028 0.000 0.810 86 N CB 1.441 39.945 38.487 0.029 0.000 1.306 86 N HN 0.908 nan 8.380 nan 0.000 0.536 87 Q N 5.222 125.039 119.800 0.029 0.000 2.263 87 Q HA 0.326 4.667 4.340 0.000 0.000 0.337 87 Q C 0.176 176.193 176.000 0.029 0.000 0.906 87 Q CA -0.337 55.490 55.803 0.041 0.000 1.124 87 Q CB -0.027 28.741 28.738 0.050 0.000 1.255 87 Q HN 0.750 nan 8.270 nan 0.000 0.435 88 L N -2.110 119.125 121.223 0.020 0.000 7.010 88 L HA -0.502 3.838 4.340 0.000 0.000 0.053 88 L C 1.388 178.249 176.870 -0.014 0.000 1.604 88 L CA 0.966 55.813 54.840 0.011 0.000 1.640 88 L CB -1.523 40.554 42.059 0.030 0.000 2.749 88 L HN 0.403 nan 8.230 nan 0.000 1.088 89 C N 0.479 119.765 119.300 -0.023 0.000 2.398 89 C HA -0.157 4.303 4.460 0.000 0.000 0.282 89 C C 2.407 177.332 174.990 -0.108 0.000 1.275 89 C CA 1.297 60.263 59.018 -0.086 0.000 1.797 89 C CB -1.816 25.861 27.740 -0.105 0.000 1.991 89 C HN 0.867 nan 8.230 nan 0.000 0.505 90 G N -0.126 108.645 108.800 -0.048 0.000 2.484 90 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 90 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 90 G C 1.637 176.514 174.900 -0.039 0.000 1.130 90 G CA 0.957 46.039 45.100 -0.031 0.000 0.784 90 G HN 0.563 nan 8.290 nan 0.000 0.543 91 S N 0.999 116.674 115.700 -0.042 0.000 2.380 91 S HA -0.211 4.259 4.470 0.000 0.000 0.229 91 S C 2.528 177.081 174.600 -0.078 0.000 1.050 91 S CA 1.584 59.754 58.200 -0.050 0.000 1.100 91 S CB -0.915 62.256 63.200 -0.048 0.000 0.984 91 S HN 0.544 nan 8.310 nan 0.000 0.434 92 G N 0.891 109.642 108.800 -0.082 0.000 2.440 92 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 92 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 92 G C 1.389 176.235 174.900 -0.090 0.000 1.154 92 G CA 1.054 46.101 45.100 -0.089 0.000 0.767 92 G HN 0.397 nan 8.290 nan 0.000 0.552 93 L N 0.007 121.185 121.223 -0.074 0.000 2.127 93 L HA 0.309 4.649 4.340 0.000 0.000 0.203 93 L C 2.682 179.494 176.870 -0.096 0.000 1.080 93 L CA 1.293 56.095 54.840 -0.064 0.000 0.768 93 L CB -0.448 41.598 42.059 -0.022 0.000 0.924 93 L HN 0.147 nan 8.230 nan 0.000 0.444 94 R N 0.464 120.914 120.500 -0.083 0.000 2.091 94 R HA -0.125 4.215 4.340 0.000 0.000 0.238 94 R C 2.134 178.307 176.300 -0.211 0.000 1.136 94 R CA 1.802 57.824 56.100 -0.130 0.000 0.959 94 R CB -1.021 29.251 30.300 -0.047 0.000 0.856 94 R HN 0.438 nan 8.270 nan 0.000 0.437 95 A N -0.280 122.430 122.820 -0.183 0.000 1.917 95 A HA -0.155 4.165 4.320 0.000 0.000 0.219 95 A C 2.335 179.776 177.584 -0.238 0.000 1.182 95 A CA 2.037 53.930 52.037 -0.239 0.000 0.633 95 A CB -0.820 18.035 19.000 -0.242 0.000 0.819 95 A HN 0.200 nan 8.150 nan 0.000 0.448 96 V N -0.351 119.444 119.914 -0.198 0.000 2.407 96 V HA -0.223 3.897 4.120 0.000 0.000 0.248 96 V C 2.967 178.915 176.094 -0.243 0.000 1.055 96 V CA 1.873 64.064 62.300 -0.182 0.000 1.049 96 V CB -1.311 30.434 31.823 -0.131 0.000 0.662 96 V HN 0.629 nan 8.190 nan 0.000 0.455 97 A N -0.102 122.505 122.820 -0.355 0.000 1.898 97 A HA -0.077 4.243 4.320 0.000 0.000 0.216 97 A C 2.203 179.461 177.584 -0.543 0.000 1.181 97 A CA 1.525 53.185 52.037 -0.627 0.000 0.620 97 A CB -0.458 17.886 19.000 -1.093 0.000 0.819 97 A HN 0.486 nan 8.150 nan 0.000 0.442 98 L N -0.543 120.450 121.223 -0.383 0.000 2.056 98 L HA -0.077 4.263 4.340 0.000 0.000 0.207 98 L C 2.817 179.621 176.870 -0.109 0.000 1.078 98 L CA 1.124 55.852 54.840 -0.188 0.000 0.749 98 L CB -0.705 41.319 42.059 -0.058 0.000 0.901 98 L HN 0.458 nan 8.230 nan 0.000 0.433 99 G N -0.516 108.194 108.800 -0.150 0.000 2.442 99 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 99 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 99 G C 1.620 176.469 174.900 -0.086 0.000 1.141 99 G CA 0.728 45.767 45.100 -0.102 0.000 0.763 99 G HN 0.202 nan 8.290 nan 0.000 0.554 100 M N 0.304 119.823 119.600 -0.135 0.000 2.175 100 M HA -0.037 4.443 4.480 0.000 0.000 0.264 100 M C 2.462 178.718 176.300 -0.073 0.000 1.063 100 M CA 1.391 56.625 55.300 -0.110 0.000 1.119 100 M CB -0.613 31.894 32.600 -0.154 0.000 1.377 100 M HN 0.347 nan 8.290 nan 0.000 0.415 101 Q N -0.024 119.722 119.800 -0.090 0.000 1.993 101 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 101 Q C 1.960 177.966 176.000 0.009 0.000 0.984 101 Q CA 1.603 57.391 55.803 -0.025 0.000 0.837 101 Q CB -0.362 28.364 28.738 -0.020 0.000 0.902 101 Q HN 0.523 nan 8.270 nan 0.000 0.423 102 Q N 0.309 120.123 119.800 0.024 0.000 2.224 102 Q HA -0.220 4.120 4.340 0.000 0.000 0.213 102 Q C 2.036 178.050 176.000 0.023 0.000 0.998 102 Q CA 1.556 57.383 55.803 0.040 0.000 0.895 102 Q CB -0.441 28.337 28.738 0.066 0.000 0.926 102 Q HN 0.529 nan 8.270 nan 0.000 0.417 103 I N -0.213 120.362 120.570 0.009 0.000 2.400 103 I HA -0.116 4.055 4.170 0.000 0.000 0.248 103 I C 2.395 178.517 176.117 0.008 0.000 1.109 103 I CA 0.665 61.969 61.300 0.006 0.000 1.425 103 I CB -0.547 37.451 38.000 -0.003 0.000 1.094 103 I HN 0.033 nan 8.210 nan 0.000 0.425 104 A N 1.386 124.212 122.820 0.009 0.000 1.903 104 A HA -0.284 4.036 4.320 0.000 0.000 0.219 104 A C 2.364 179.959 177.584 0.018 0.000 1.191 104 A CA 2.828 54.875 52.037 0.017 0.000 0.638 104 A CB -1.393 17.623 19.000 0.027 0.000 0.823 104 A HN 0.543 nan 8.150 nan 0.000 0.451 105 T N -3.853 110.713 114.554 0.020 0.000 3.148 105 T HA 0.376 4.727 4.350 0.000 0.000 0.253 105 T C 1.297 176.005 174.700 0.014 0.000 1.134 105 T CA 1.051 63.162 62.100 0.019 0.000 1.051 105 T CB -0.318 68.562 68.868 0.021 0.000 0.959 105 T HN 1.883 nan 8.240 nan 0.000 0.525 106 G N 1.515 110.323 108.800 0.013 0.000 2.198 106 G HA2 -0.193 3.767 3.960 0.000 0.000 0.257 106 G HA3 -0.193 3.767 3.960 0.000 0.000 0.257 106 G C 0.224 175.130 174.900 0.010 0.000 1.042 106 G CA 0.202 45.309 45.100 0.010 0.000 0.791 106 G HN 0.547 nan 8.290 nan 0.000 0.502 107 D N -0.179 120.229 120.400 0.013 0.000 2.369 107 D HA 0.498 5.138 4.640 0.000 0.000 0.211 107 D C 1.181 177.492 176.300 0.018 0.000 1.077 107 D CA 1.179 55.187 54.000 0.013 0.000 0.842 107 D CB 0.783 41.590 40.800 0.012 0.000 0.947 107 D HN 1.036 nan 8.370 nan 0.000 0.509 108 A N -0.867 121.964 122.820 0.019 0.000 2.612 108 A HA 0.544 4.864 4.320 0.000 0.000 0.293 108 A C 0.393 177.985 177.584 0.013 0.000 1.075 108 A CA -0.382 51.667 52.037 0.020 0.000 0.680 108 A CB 1.384 20.404 19.000 0.032 0.000 1.279 108 A HN -0.141 nan 8.150 nan 0.000 0.411 109 S N -0.548 115.159 115.700 0.011 0.000 2.517 109 S HA 0.410 4.880 4.470 0.000 0.000 0.228 109 S C 0.289 174.891 174.600 0.004 0.000 1.060 109 S CA 0.721 58.925 58.200 0.007 0.000 0.937 109 S CB -0.083 63.121 63.200 0.006 0.000 0.840 109 S HN 0.518 nan 8.310 nan 0.000 0.546 110 I N 2.435 123.008 120.570 0.004 0.000 2.468 110 I HA 0.371 4.541 4.170 0.000 0.000 0.285 110 I C -1.305 174.811 176.117 -0.003 0.000 1.039 110 I CA -0.441 60.858 61.300 -0.001 0.000 1.074 110 I CB 1.829 39.828 38.000 -0.002 0.000 1.228 110 I HN 0.102 nan 8.210 nan 0.000 0.436 111 I N 6.501 127.063 120.570 -0.013 0.000 2.525 111 I HA 0.436 4.606 4.170 0.000 0.000 0.301 111 I C -0.054 176.038 176.117 -0.041 0.000 0.992 111 I CA -0.958 60.328 61.300 -0.024 0.000 1.162 111 I CB 1.983 39.964 38.000 -0.032 0.000 1.332 111 I HN 0.113 nan 8.210 nan 0.000 0.458 112 V N 4.567 124.450 119.914 -0.053 0.000 2.357 112 V HA 0.730 4.850 4.120 0.000 0.000 0.284 112 V C 0.155 176.188 176.094 -0.102 0.000 1.018 112 V CA -0.388 61.875 62.300 -0.062 0.000 0.841 112 V CB 1.361 33.157 31.823 -0.044 0.000 0.991 112 V HN 0.929 nan 8.190 nan 0.000 0.437 113 A N 3.796 126.550 122.820 -0.111 0.000 2.435 113 A HA 1.054 5.374 4.320 0.000 0.000 0.304 113 A C 0.164 177.670 177.584 -0.130 0.000 1.064 113 A CA 0.147 52.089 52.037 -0.158 0.000 0.727 113 A CB 2.169 21.057 19.000 -0.188 0.000 1.284 113 A HN 1.278 nan 8.150 nan 0.000 0.415 114 G N -0.571 108.142 108.800 -0.146 0.000 2.552 114 G HA2 0.680 4.640 3.960 0.000 0.000 0.137 114 G HA3 0.680 4.640 3.960 0.000 0.000 0.137 114 G C -0.191 174.639 174.900 -0.118 0.000 1.135 114 G CA 0.509 45.543 45.100 -0.111 0.000 1.047 114 G HN 2.031 nan 8.290 nan 0.000 0.501 115 G N -0.725 108.020 108.800 -0.092 0.000 2.649 115 G HA2 0.765 4.725 3.960 0.000 0.000 0.290 115 G HA3 0.765 4.725 3.960 0.000 0.000 0.290 115 G C -0.874 173.981 174.900 -0.076 0.000 1.426 115 G CA 0.141 45.189 45.100 -0.088 0.000 0.794 115 G HN 1.685 nan 8.290 nan 0.000 0.483 116 M N -0.576 118.982 119.600 -0.070 0.000 2.426 116 M HA 0.852 5.332 4.480 0.000 0.000 0.289 116 M C -2.115 174.147 176.300 -0.062 0.000 1.168 116 M CA -0.847 54.408 55.300 -0.075 0.000 0.933 116 M CB 2.522 35.075 32.600 -0.078 0.000 1.750 116 M HN 0.542 nan 8.290 nan 0.000 0.494 117 E N 0.875 121.035 120.200 -0.067 0.000 2.390 117 E HA 0.663 5.014 4.350 0.000 0.000 0.277 117 E C -1.829 174.745 176.600 -0.045 0.000 0.939 117 E CA -0.346 56.028 56.400 -0.043 0.000 0.769 117 E CB 2.650 32.334 29.700 -0.028 0.000 1.251 117 E HN 0.723 nan 8.360 nan 0.000 0.450 118 S N 4.151 119.839 115.700 -0.020 0.000 2.216 118 S HA 0.238 4.708 4.470 0.000 0.000 0.156 118 S C 0.493 175.119 174.600 0.042 0.000 1.665 118 S CA -0.368 57.828 58.200 -0.007 0.000 1.262 118 S CB -0.125 63.049 63.200 -0.044 0.000 1.207 118 S HN 0.677 nan 8.310 nan 0.000 0.427 119 M N 1.203 120.863 119.600 0.101 0.000 2.358 119 M HA -0.057 4.424 4.480 0.000 0.000 0.264 119 M C 2.045 178.503 176.300 0.263 0.000 1.064 119 M CA 1.208 56.625 55.300 0.196 0.000 1.093 119 M CB -0.399 32.341 32.600 0.234 0.000 1.401 119 M HN 0.527 nan 8.290 nan 0.000 0.440 120 S N 0.182 115.943 115.700 0.101 0.000 2.406 120 S HA 0.067 4.538 4.470 0.000 0.000 0.228 120 S C 1.652 176.201 174.600 -0.085 0.000 1.020 120 S CA 0.926 59.034 58.200 -0.154 0.000 0.965 120 S CB -0.009 63.067 63.200 -0.208 0.000 0.798 120 S HN 0.457 nan 8.310 nan 0.000 0.488 121 M N 1.115 120.699 119.600 -0.026 0.000 2.453 121 M HA 0.318 4.798 4.480 0.000 0.000 0.239 121 M C 0.510 176.810 176.300 0.001 0.000 1.151 121 M CA -0.148 55.140 55.300 -0.019 0.000 0.989 121 M CB -1.005 31.584 32.600 -0.018 0.000 1.548 121 M HN 0.114 nan 8.290 nan 0.000 0.479 122 A N 3.382 126.211 122.820 0.014 0.000 2.488 122 A HA 0.458 4.778 4.320 0.000 0.000 0.249 122 A C -2.081 175.488 177.584 -0.025 0.000 1.083 122 A CA -0.719 51.323 52.037 0.008 0.000 0.768 122 A CB -0.477 18.538 19.000 0.025 0.000 1.017 122 A HN 0.149 nan 8.150 nan 0.000 0.496 123 P HA 0.414 nan 4.420 nan 0.000 0.285 123 P C -0.832 176.444 177.300 -0.040 0.000 1.269 123 P CA -0.379 62.716 63.100 -0.008 0.000 0.844 123 P CB 0.848 32.569 31.700 0.035 0.000 1.094 124 H N -0.611 118.489 119.070 0.051 0.000 2.505 124 H HA 0.513 5.069 4.556 0.000 0.000 0.355 124 H C 0.431 175.792 175.328 0.055 0.000 1.179 124 H CA 0.344 56.424 56.048 0.053 0.000 1.343 124 H CB 0.630 30.418 29.762 0.043 0.000 1.501 124 H HN 0.709 nan 8.280 nan 0.000 0.569 125 C N 0.458 119.884 119.300 0.211 0.000 3.306 125 C HA 0.917 5.377 4.460 0.000 0.000 0.335 125 C C -1.367 173.723 174.990 0.167 0.000 1.382 125 C CA -0.298 58.813 59.018 0.154 0.000 1.254 125 C CB 0.581 28.389 27.740 0.113 0.000 1.555 125 C HN 1.059 nan 8.230 nan 0.000 0.463 126 A N 0.438 123.360 122.820 0.170 0.000 2.612 126 A HA 0.746 5.066 4.320 0.000 0.000 0.293 126 A C -1.402 176.272 177.584 0.151 0.000 1.075 126 A CA -0.222 51.938 52.037 0.206 0.000 0.680 126 A CB 0.972 20.186 19.000 0.356 0.000 1.279 126 A HN 1.640 nan 8.150 nan 0.000 0.411 127 H N 2.175 121.271 119.070 0.044 0.000 2.705 127 H HA 0.552 5.109 4.556 0.001 0.000 0.291 127 H C -0.793 174.496 175.328 -0.065 0.000 1.085 127 H CA 0.023 56.068 56.048 -0.005 0.000 1.357 127 H CB 0.729 30.485 29.762 -0.011 0.000 1.419 127 H HN 0.499 nan 8.280 nan 0.000 0.462 128 L N 4.832 125.728 121.223 -0.546 0.000 3.135 128 L HA 0.248 4.588 4.340 0.000 0.000 0.279 128 L C 2.149 178.799 176.870 -0.368 0.000 1.200 128 L CA -0.128 54.480 54.840 -0.386 0.000 1.016 128 L CB 0.341 42.277 42.059 -0.206 0.000 1.391 128 L HN 0.455 nan 8.230 nan 0.000 0.588 129 R N 0.690 120.875 120.500 -0.526 0.000 2.148 129 R HA -0.040 4.300 4.340 0.000 0.000 0.227 129 R C 2.272 178.489 176.300 -0.137 0.000 1.103 129 R CA 1.275 57.220 56.100 -0.260 0.000 0.983 129 R CB -0.314 29.872 30.300 -0.190 0.000 0.874 129 R HN 0.395 nan 8.270 nan 0.000 0.451 130 G N 0.694 109.434 108.800 -0.100 0.000 2.418 130 G HA2 0.033 3.993 3.960 0.000 0.000 0.217 130 G HA3 0.033 3.993 3.960 0.000 0.000 0.217 130 G C 0.516 175.390 174.900 -0.043 0.000 1.158 130 G CA 0.698 45.802 45.100 0.007 0.000 0.771 130 G HN 0.575 nan 8.290 nan 0.000 0.545 131 G N -1.649 107.096 108.800 -0.091 0.000 3.444 131 G HA2 0.130 4.090 3.960 0.000 0.000 0.685 131 G HA3 0.130 4.090 3.960 0.000 0.000 0.685 131 G C -0.763 174.071 174.900 -0.110 0.000 1.145 131 G CA -0.447 44.601 45.100 -0.088 0.000 0.973 131 G HN 0.756 nan 8.290 nan 0.000 0.525 132 V N 4.773 124.595 119.914 -0.153 0.000 2.353 132 V HA 0.222 4.342 4.120 0.000 0.000 0.264 132 V C 1.591 177.649 176.094 -0.061 0.000 1.049 132 V CA -0.052 62.155 62.300 -0.156 0.000 0.896 132 V CB 1.169 32.807 31.823 -0.307 0.000 1.025 132 V HN 0.811 nan 8.190 nan 0.000 0.475 133 K N 5.489 125.867 120.400 -0.036 0.000 2.155 133 K HA 0.101 4.421 4.320 0.000 0.000 0.203 133 K C 0.451 177.056 176.600 0.007 0.000 1.052 133 K CA 1.063 57.343 56.287 -0.012 0.000 0.948 133 K CB 0.021 32.516 32.500 -0.008 0.000 0.728 133 K HN 0.798 nan 8.250 nan 0.000 0.448 134 M N -3.735 115.875 119.600 0.018 0.000 3.202 134 M HA 0.362 4.843 4.480 0.000 0.000 0.251 134 M C -1.184 175.150 176.300 0.057 0.000 0.835 134 M CA -0.024 55.300 55.300 0.040 0.000 0.812 134 M CB 1.037 33.654 32.600 0.028 0.000 1.554 134 M HN 0.175 nan 8.290 nan 0.000 0.578 135 G N 1.303 110.146 108.800 0.071 0.000 2.712 135 G HA2 0.031 3.991 3.960 0.000 0.000 0.686 135 G HA3 0.031 3.991 3.960 0.000 0.000 0.686 135 G C -1.494 173.493 174.900 0.144 0.000 1.321 135 G CA -0.193 44.958 45.100 0.085 0.000 0.813 135 G HN 1.161 nan 8.290 nan 0.000 0.599 136 D N -0.389 120.084 120.400 0.122 0.000 2.358 136 D HA 0.696 5.336 4.640 0.000 0.000 0.244 136 D C 0.523 176.964 176.300 0.235 0.000 1.163 136 D CA 0.815 54.890 54.000 0.124 0.000 0.945 136 D CB 0.665 41.484 40.800 0.032 0.000 1.152 136 D HN 0.819 nan 8.370 nan 0.000 0.451 137 F N -2.971 116.986 119.950 0.012 0.000 2.662 137 F HA 0.543 5.070 4.527 0.001 0.000 0.312 137 F C -0.944 174.866 175.800 0.017 0.000 1.113 137 F CA -1.454 56.557 58.000 0.018 0.000 0.951 137 F CB 1.166 40.180 39.000 0.023 0.000 1.344 137 F HN -0.076 nan 8.300 nan 0.000 0.462 138 K N 1.870 122.369 120.400 0.165 0.000 2.154 138 K HA 0.485 4.805 4.320 0.000 0.000 0.264 138 K C -0.844 175.796 176.600 0.066 0.000 1.008 138 K CA -0.797 55.523 56.287 0.054 0.000 0.937 138 K CB 0.951 33.510 32.500 0.097 0.000 1.002 138 K HN 0.558 nan 8.250 nan 0.000 0.469 139 M N 3.672 123.269 119.600 -0.005 0.000 2.023 139 M HA 0.282 4.763 4.480 0.000 0.000 0.325 139 M C -0.657 175.729 176.300 0.142 0.000 0.963 139 M CA -0.847 54.483 55.300 0.051 0.000 0.928 139 M CB 0.703 33.262 32.600 -0.068 0.000 1.429 139 M HN 0.404 nan 8.290 nan 0.000 0.404 140 I N 2.142 122.816 120.570 0.174 0.000 2.588 140 I HA 0.018 4.188 4.170 0.000 0.000 0.283 140 I C 0.749 177.002 176.117 0.227 0.000 1.119 140 I CA 0.116 61.523 61.300 0.178 0.000 1.419 140 I CB 0.246 38.318 38.000 0.121 0.000 1.394 140 I HN 0.506 nan 8.210 nan 0.000 0.562 141 D N 4.865 125.381 120.400 0.194 0.000 2.336 141 D HA 0.052 4.692 4.640 0.000 0.000 0.249 141 D C 1.299 177.590 176.300 -0.014 0.000 1.213 141 D CA -0.118 53.874 54.000 -0.013 0.000 0.870 141 D CB 1.105 41.888 40.800 -0.027 0.000 1.076 141 D HN 0.668 nan 8.370 nan 0.000 0.483 142 T N 1.688 116.224 114.554 -0.030 0.000 2.759 142 T HA -0.259 4.091 4.350 0.000 0.000 0.269 142 T C 2.007 176.701 174.700 -0.010 0.000 1.042 142 T CA 1.023 63.120 62.100 -0.005 0.000 1.140 142 T CB -0.218 68.652 68.868 0.004 0.000 0.864 142 T HN 0.532 nan 8.240 nan 0.000 0.455 143 M N 0.758 120.347 119.600 -0.018 0.000 2.065 143 M HA -0.083 4.397 4.480 0.000 0.000 0.259 143 M C 2.068 178.360 176.300 -0.015 0.000 1.069 143 M CA 1.916 57.212 55.300 -0.006 0.000 1.110 143 M CB -0.327 32.282 32.600 0.015 0.000 1.328 143 M HN 0.148 nan 8.290 nan 0.000 0.405 144 I N 0.674 121.242 120.570 -0.004 0.000 2.179 144 I HA -0.255 3.915 4.170 0.000 0.000 0.242 144 I C 2.445 178.545 176.117 -0.028 0.000 1.088 144 I CA 1.491 62.789 61.300 -0.003 0.000 1.357 144 I CB -1.478 36.557 38.000 0.058 0.000 1.051 144 I HN 0.364 nan 8.210 nan 0.000 0.409 145 K N 1.256 121.653 120.400 -0.005 0.000 2.057 145 K HA -0.160 4.160 4.320 0.000 0.000 0.206 145 K C 1.431 178.013 176.600 -0.030 0.000 1.050 145 K CA 1.681 57.962 56.287 -0.011 0.000 0.935 145 K CB -0.162 32.345 32.500 0.011 0.000 0.715 145 K HN 0.200 nan 8.250 nan 0.000 0.439 146 D N -2.025 118.361 120.400 -0.022 0.000 2.389 146 D HA 0.165 4.805 4.640 0.000 0.000 0.206 146 D C 1.222 177.510 176.300 -0.021 0.000 1.055 146 D CA 0.790 54.777 54.000 -0.021 0.000 0.856 146 D CB 0.949 41.744 40.800 -0.008 0.000 0.957 146 D HN 0.385 nan 8.370 nan 0.000 0.509 147 G N -0.371 108.412 108.800 -0.028 0.000 2.739 147 G HA2 0.124 4.084 3.960 0.000 0.000 0.200 147 G HA3 0.124 4.084 3.960 0.000 0.000 0.200 147 G C 1.213 176.090 174.900 -0.038 0.000 1.069 147 G CA -0.052 45.033 45.100 -0.024 0.000 0.768 147 G HN 0.163 nan 8.290 nan 0.000 0.565 148 L N 0.885 122.058 121.223 -0.084 0.000 2.858 148 L HA 0.321 4.661 4.340 0.000 0.000 0.251 148 L C 0.017 176.726 176.870 -0.268 0.000 1.149 148 L CA 0.259 54.998 54.840 -0.169 0.000 0.955 148 L CB 1.257 43.174 42.059 -0.237 0.000 1.289 148 L HN -0.060 nan 8.230 nan 0.000 0.542 149 T N -0.121 114.340 114.554 -0.157 0.000 2.815 149 T HA 0.144 4.495 4.350 0.000 0.000 0.289 149 T C -0.700 173.977 174.700 -0.040 0.000 1.000 149 T CA -0.433 61.597 62.100 -0.115 0.000 0.958 149 T CB 1.885 70.696 68.868 -0.096 0.000 0.944 149 T HN -0.009 nan 8.240 nan 0.000 0.442 150 D N 2.628 123.050 120.400 0.036 0.000 2.434 150 D HA 0.293 4.934 4.640 0.000 0.000 0.252 150 D C 1.187 177.456 176.300 -0.053 0.000 1.185 150 D CA -0.199 53.849 54.000 0.080 0.000 0.886 150 D CB 0.662 41.603 40.800 0.235 0.000 1.148 150 D HN 0.566 nan 8.370 nan 0.000 0.483 151 A N 3.465 126.127 122.820 -0.263 0.000 2.209 151 A HA -0.023 4.298 4.320 0.000 0.000 0.212 151 A C 1.128 178.355 177.584 -0.596 0.000 1.158 151 A CA 0.625 52.366 52.037 -0.493 0.000 0.742 151 A CB -0.487 18.114 19.000 -0.666 0.000 0.790 151 A HN 0.657 nan 8.150 nan 0.000 0.472 152 F N -3.087 116.823 119.950 -0.066 0.000 2.343 152 F HA 0.152 4.677 4.527 -0.004 0.000 0.286 152 F C 1.806 177.418 175.800 -0.313 0.000 1.057 152 F CA 0.678 58.577 58.000 -0.169 0.000 1.365 152 F CB -0.310 38.596 39.000 -0.157 0.000 1.114 152 F HN 0.200 nan 8.300 nan 0.000 0.545 153 Y N -0.233 119.980 120.300 -0.145 0.000 2.497 153 Y HA 0.336 4.886 4.550 0.001 0.000 0.265 153 Y C 2.030 177.670 175.900 -0.433 0.000 1.111 153 Y CA 0.364 58.224 58.100 -0.400 0.000 1.288 153 Y CB 0.044 37.955 38.460 -0.915 0.000 1.082 153 Y HN 0.151 nan 8.280 nan 0.000 0.536 154 G N 0.020 108.702 108.800 -0.196 0.000 2.155 154 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 154 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 154 G C 0.062 174.959 174.900 -0.004 0.000 0.983 154 G CA 0.643 45.685 45.100 -0.095 0.000 0.676 154 G HN 0.446 nan 8.290 nan 0.000 0.528 155 Y N -0.882 119.492 120.300 0.124 0.000 2.616 155 Y HA 0.815 5.366 4.550 0.001 0.000 0.389 155 Y C 0.978 176.930 175.900 0.087 0.000 1.342 155 Y CA -1.947 56.217 58.100 0.107 0.000 1.625 155 Y CB -0.142 38.369 38.460 0.086 0.000 1.685 155 Y HN 0.237 nan 8.280 nan 0.000 0.650 156 H N -0.054 119.207 119.070 0.317 0.000 2.523 156 H HA 0.283 4.840 4.556 0.001 0.000 0.345 156 H C 0.859 176.177 175.328 -0.017 0.000 1.261 156 H CA -0.631 55.474 56.048 0.094 0.000 1.343 156 H CB 1.666 31.427 29.762 -0.002 0.000 1.650 156 H HN 0.600 nan 8.280 nan 0.000 0.591 157 M N 1.322 120.932 119.600 0.017 0.000 2.394 157 M HA -0.025 4.455 4.480 0.000 0.000 0.264 157 M C 2.082 178.291 176.300 -0.153 0.000 1.073 157 M CA 1.079 56.429 55.300 0.084 0.000 1.111 157 M CB -1.254 31.463 32.600 0.195 0.000 1.401 157 M HN 0.756 nan 8.290 nan 0.000 0.448 158 G N -1.068 107.455 108.800 -0.461 0.000 2.511 158 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 158 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 158 G C 1.577 175.836 174.900 -1.069 0.000 1.133 158 G CA 0.935 45.041 45.100 -1.657 0.000 0.792 158 G HN 0.378 nan 8.290 nan 0.000 0.539 159 T N 0.986 115.143 114.554 -0.663 0.000 2.851 159 T HA -0.100 4.250 4.350 0.000 0.000 0.262 159 T C 2.862 177.186 174.700 -0.628 0.000 1.043 159 T CA 1.891 63.679 62.100 -0.520 0.000 1.140 159 T CB -0.484 68.084 68.868 -0.500 0.000 0.872 159 T HN 0.530 nan 8.240 nan 0.000 0.446 160 T N 1.216 115.412 114.554 -0.597 0.000 2.822 160 T HA -0.074 4.276 4.350 0.000 0.000 0.270 160 T C 2.129 176.575 174.700 -0.425 0.000 1.064 160 T CA 1.245 63.079 62.100 -0.442 0.000 1.131 160 T CB -0.520 68.226 68.868 -0.202 0.000 0.858 160 T HN 0.305 nan 8.240 nan 0.000 0.483 161 A N 1.630 124.081 122.820 -0.614 0.000 1.969 161 A HA -0.051 4.270 4.320 0.000 0.000 0.218 161 A C 2.435 179.788 177.584 -0.386 0.000 1.169 161 A CA 1.278 52.913 52.037 -0.669 0.000 0.635 161 A CB -0.447 17.795 19.000 -1.262 0.000 0.810 161 A HN 0.545 nan 8.150 nan 0.000 0.445 162 E N 0.426 120.425 120.200 -0.336 0.000 2.204 162 E HA -0.143 4.207 4.350 0.000 0.000 0.194 162 E C 1.455 177.956 176.600 -0.165 0.000 0.989 162 E CA 0.769 57.045 56.400 -0.206 0.000 0.824 162 E CB -0.318 29.272 29.700 -0.182 0.000 0.756 162 E HN 0.582 nan 8.360 nan 0.000 0.477 163 N N 0.761 119.340 118.700 -0.202 0.000 2.058 163 N HA -0.128 4.612 4.740 0.000 0.000 0.191 163 N C 2.097 177.578 175.510 -0.049 0.000 1.037 163 N CA 1.045 54.015 53.050 -0.133 0.000 0.848 163 N CB -0.491 37.901 38.487 -0.157 0.000 1.021 163 N HN 0.023 nan 8.380 nan 0.000 0.422 164 V N 1.847 121.731 119.914 -0.050 0.000 2.407 164 V HA -0.197 3.923 4.120 0.000 0.000 0.248 164 V C 2.459 178.606 176.094 0.088 0.000 1.055 164 V CA 1.594 63.930 62.300 0.059 0.000 1.049 164 V CB -1.092 30.692 31.823 -0.066 0.000 0.662 164 V HN 0.277 nan 8.190 nan 0.000 0.455 165 A N 1.144 123.958 122.820 -0.011 0.000 1.842 165 A HA -0.306 4.015 4.320 0.000 0.000 0.217 165 A C 2.271 179.876 177.584 0.035 0.000 1.206 165 A CA 2.555 54.593 52.037 0.003 0.000 0.630 165 A CB -0.602 18.376 19.000 -0.037 0.000 0.839 165 A HN 0.604 nan 8.150 nan 0.000 0.447 166 K N -0.770 119.632 120.400 0.004 0.000 2.009 166 K HA -0.257 4.063 4.320 0.000 0.000 0.210 166 K C 2.386 178.987 176.600 0.002 0.000 1.049 166 K CA 1.742 58.028 56.287 -0.003 0.000 0.929 166 K CB -0.355 32.130 32.500 -0.024 0.000 0.714 166 K HN 0.636 nan 8.250 nan 0.000 0.440 167 Q N -0.416 119.390 119.800 0.010 0.000 2.170 167 Q HA -0.161 4.180 4.340 0.000 0.000 0.203 167 Q C 1.143 177.079 176.000 -0.106 0.000 0.976 167 Q CA 1.522 57.300 55.803 -0.042 0.000 0.858 167 Q CB 0.049 28.780 28.738 -0.012 0.000 0.907 167 Q HN 0.439 nan 8.270 nan 0.000 0.433 168 W N 0.044 121.309 121.300 -0.058 0.000 3.103 168 W HA 0.231 4.890 4.660 -0.001 0.000 0.325 168 W C -0.393 176.097 176.519 -0.047 0.000 1.170 168 W CA -0.090 57.222 57.345 -0.054 0.000 1.712 168 W CB 0.831 30.252 29.460 -0.064 0.000 1.068 168 W HN 0.043 nan 8.180 nan 0.000 0.592 169 Q N 0.531 120.411 119.800 0.135 0.000 2.430 169 Q HA -0.171 4.169 4.340 0.000 0.000 0.333 169 Q C -1.173 174.875 176.000 0.080 0.000 1.447 169 Q CA 0.397 56.243 55.803 0.073 0.000 0.852 169 Q CB -2.120 26.641 28.738 0.040 0.000 1.101 169 Q HN 0.215 nan 8.270 nan 0.000 0.345 170 L N 0.792 122.050 121.223 0.059 0.000 2.343 170 L HA 0.594 4.934 4.340 0.000 0.000 0.278 170 L C 0.672 177.554 176.870 0.019 0.000 0.996 170 L CA -0.797 54.063 54.840 0.032 0.000 0.831 170 L CB 1.698 43.758 42.059 0.003 0.000 1.232 170 L HN 0.389 nan 8.230 nan 0.000 0.413 171 S N 1.524 117.237 115.700 0.022 0.000 2.614 171 S HA 0.246 4.716 4.470 0.000 0.000 0.265 171 S C 1.102 175.713 174.600 0.019 0.000 1.303 171 S CA -0.492 57.719 58.200 0.019 0.000 1.000 171 S CB 1.610 64.823 63.200 0.021 0.000 0.935 171 S HN 0.717 nan 8.310 nan 0.000 0.551 172 R N 1.108 121.619 120.500 0.018 0.000 2.096 172 R HA -0.148 4.192 4.340 0.000 0.000 0.240 172 R C 1.259 177.578 176.300 0.030 0.000 1.139 172 R CA 2.532 58.645 56.100 0.022 0.000 0.952 172 R CB -1.273 29.038 30.300 0.018 0.000 0.854 172 R HN 0.831 nan 8.270 nan 0.000 0.436 173 D N -0.379 120.039 120.400 0.030 0.000 2.194 173 D HA -0.111 4.529 4.640 0.000 0.000 0.204 173 D C 1.635 177.963 176.300 0.047 0.000 0.964 173 D CA 0.923 54.944 54.000 0.036 0.000 0.846 173 D CB -0.221 40.596 40.800 0.030 0.000 0.962 173 D HN 0.472 nan 8.370 nan 0.000 0.490 174 E N 0.804 121.030 120.200 0.043 0.000 2.130 174 E HA -0.230 4.121 4.350 0.000 0.000 0.196 174 E C 1.822 178.463 176.600 0.069 0.000 0.998 174 E CA 1.301 57.733 56.400 0.052 0.000 0.806 174 E CB 0.173 29.897 29.700 0.039 0.000 0.738 174 E HN 0.307 nan 8.360 nan 0.000 0.459 175 Q N -0.414 119.419 119.800 0.055 0.000 2.204 175 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 175 Q C 1.646 177.728 176.000 0.137 0.000 0.946 175 Q CA 0.994 56.831 55.803 0.057 0.000 0.859 175 Q CB 0.275 29.022 28.738 0.016 0.000 0.946 175 Q HN 0.217 nan 8.270 nan 0.000 0.474 176 D N 1.142 121.606 120.400 0.106 0.000 2.144 176 D HA -0.132 4.508 4.640 0.000 0.000 0.199 176 D C 1.766 178.134 176.300 0.115 0.000 0.984 176 D CA 1.398 55.461 54.000 0.104 0.000 0.834 176 D CB -0.160 40.679 40.800 0.066 0.000 0.955 176 D HN 0.274 nan 8.370 nan 0.000 0.465 177 A N 0.323 123.211 122.820 0.114 0.000 1.898 177 A HA -0.138 4.182 4.320 0.000 0.000 0.216 177 A C 2.078 179.740 177.584 0.130 0.000 1.181 177 A CA 0.884 52.979 52.037 0.097 0.000 0.620 177 A CB -0.967 18.084 19.000 0.085 0.000 0.819 177 A HN 0.264 nan 8.150 nan 0.000 0.442 178 F N 1.260 121.223 119.950 0.022 0.000 2.126 178 F HA -0.108 4.420 4.527 0.001 0.000 0.299 178 F C 2.419 178.232 175.800 0.022 0.000 1.096 178 F CA 1.272 59.286 58.000 0.023 0.000 1.255 178 F CB -0.432 38.583 39.000 0.026 0.000 0.997 178 F HN 0.237 nan 8.300 nan 0.000 0.479 179 A N -0.150 122.855 122.820 0.308 0.000 1.933 179 A HA -0.110 4.210 4.320 0.000 0.000 0.218 179 A C 2.280 179.875 177.584 0.018 0.000 1.175 179 A CA 1.915 54.058 52.037 0.176 0.000 0.628 179 A CB -1.347 17.762 19.000 0.183 0.000 0.814 179 A HN 0.300 nan 8.150 nan 0.000 0.444 180 V N -0.243 119.680 119.914 0.014 0.000 2.379 180 V HA -0.192 3.928 4.120 0.000 0.000 0.245 180 V C 3.033 179.090 176.094 -0.060 0.000 1.044 180 V CA 1.654 63.944 62.300 -0.017 0.000 1.036 180 V CB -1.274 30.549 31.823 0.001 0.000 0.664 180 V HN 0.614 nan 8.190 nan 0.000 0.453 181 A N -0.387 122.373 122.820 -0.100 0.000 1.859 181 A HA -0.306 4.015 4.320 0.000 0.000 0.217 181 A C 2.549 180.022 177.584 -0.185 0.000 1.198 181 A CA 2.593 54.539 52.037 -0.151 0.000 0.629 181 A CB -1.108 17.760 19.000 -0.219 0.000 0.830 181 A HN 0.458 nan 8.150 nan 0.000 0.446 182 S N -1.135 114.396 115.700 -0.282 0.000 2.369 182 S HA -0.262 4.208 4.470 0.000 0.000 0.225 182 S C 2.261 176.809 174.600 -0.087 0.000 1.043 182 S CA 1.805 59.877 58.200 -0.213 0.000 1.074 182 S CB -0.451 62.609 63.200 -0.232 0.000 0.962 182 S HN 0.601 nan 8.310 nan 0.000 0.433 183 Q N 0.551 120.315 119.800 -0.061 0.000 2.096 183 Q HA -0.172 4.169 4.340 0.000 0.000 0.208 183 Q C 1.994 177.980 176.000 -0.023 0.000 0.993 183 Q CA 1.933 57.716 55.803 -0.033 0.000 0.862 183 Q CB -0.801 27.911 28.738 -0.043 0.000 0.915 183 Q HN 0.656 nan 8.270 nan 0.000 0.416 184 N N 0.100 118.779 118.700 -0.036 0.000 2.216 184 N HA -0.092 4.649 4.740 0.000 0.000 0.183 184 N C 1.684 177.177 175.510 -0.027 0.000 1.017 184 N CA 0.692 53.727 53.050 -0.026 0.000 0.861 184 N CB 0.088 38.556 38.487 -0.032 0.000 0.986 184 N HN 0.154 nan 8.380 nan 0.000 0.428 185 K N 0.441 120.815 120.400 -0.044 0.000 2.097 185 K HA -0.051 4.269 4.320 0.000 0.000 0.206 185 K C 1.906 178.496 176.600 -0.017 0.000 1.049 185 K CA 1.221 57.482 56.287 -0.043 0.000 0.933 185 K CB -0.074 32.389 32.500 -0.063 0.000 0.717 185 K HN 0.184 nan 8.250 nan 0.000 0.442 186 A N 1.141 123.975 122.820 0.023 0.000 1.975 186 A HA -0.119 4.201 4.320 0.000 0.000 0.215 186 A C 1.980 179.623 177.584 0.100 0.000 1.170 186 A CA 0.894 52.995 52.037 0.106 0.000 0.656 186 A CB -0.166 18.917 19.000 0.138 0.000 0.821 186 A HN 0.293 nan 8.150 nan 0.000 0.449 187 E N 0.115 120.352 120.200 0.060 0.000 2.107 187 E HA -0.084 4.266 4.350 0.000 0.000 0.191 187 E C 2.125 178.741 176.600 0.026 0.000 0.982 187 E CA 0.834 57.283 56.400 0.082 0.000 0.809 187 E CB -0.144 29.608 29.700 0.087 0.000 0.756 187 E HN 0.531 nan 8.360 nan 0.000 0.459 188 A N 1.512 124.322 122.820 -0.017 0.000 1.841 188 A HA -0.089 4.231 4.320 0.000 0.000 0.214 188 A C 2.451 179.967 177.584 -0.112 0.000 1.195 188 A CA 1.842 53.846 52.037 -0.054 0.000 0.611 188 A CB -0.929 18.037 19.000 -0.057 0.000 0.835 188 A HN 0.375 nan 8.150 nan 0.000 0.443 189 A N -0.592 122.123 122.820 -0.174 0.000 1.892 189 A HA -0.305 4.015 4.320 0.000 0.000 0.218 189 A C 2.254 179.540 177.584 -0.496 0.000 1.188 189 A CA 2.198 54.010 52.037 -0.375 0.000 0.631 189 A CB -0.757 17.928 19.000 -0.525 0.000 0.822 189 A HN 0.727 nan 8.150 nan 0.000 0.447 190 Q N -0.349 119.250 119.800 -0.336 0.000 2.002 190 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 190 Q C 2.102 178.051 176.000 -0.084 0.000 0.988 190 Q CA 2.007 57.740 55.803 -0.118 0.000 0.843 190 Q CB -0.237 28.598 28.738 0.161 0.000 0.908 190 Q HN 0.655 nan 8.270 nan 0.000 0.420 191 K N 0.140 120.505 120.400 -0.059 0.000 2.034 191 K HA -0.185 4.135 4.320 0.000 0.000 0.214 191 K C 1.552 178.108 176.600 -0.072 0.000 1.051 191 K CA 1.737 57.990 56.287 -0.056 0.000 0.931 191 K CB -0.155 32.314 32.500 -0.051 0.000 0.715 191 K HN 0.378 nan 8.250 nan 0.000 0.446 192 D N -0.883 119.458 120.400 -0.098 0.000 2.378 192 D HA -0.012 4.628 4.640 0.000 0.000 0.227 192 D C 1.002 177.241 176.300 -0.102 0.000 1.012 192 D CA 1.018 54.961 54.000 -0.094 0.000 0.905 192 D CB 0.107 40.846 40.800 -0.103 0.000 0.895 192 D HN 0.489 nan 8.370 nan 0.000 0.532 193 G N 1.134 109.865 108.800 -0.116 0.000 2.136 193 G HA2 -0.382 3.578 3.960 0.000 0.000 0.242 193 G HA3 -0.382 3.578 3.960 0.000 0.000 0.242 193 G C 1.081 175.903 174.900 -0.129 0.000 0.989 193 G CA 0.061 45.105 45.100 -0.092 0.000 0.682 193 G HN 0.350 nan 8.290 nan 0.000 0.522 194 R N -1.006 119.349 120.500 -0.241 0.000 2.285 194 R HA 0.106 4.446 4.340 0.000 0.000 0.213 194 R C 1.276 177.435 176.300 -0.235 0.000 1.068 194 R CA 0.925 56.864 56.100 -0.268 0.000 1.004 194 R CB -0.189 29.907 30.300 -0.340 0.000 0.873 194 R HN 0.425 nan 8.270 nan 0.000 0.467 195 F N 0.600 120.520 119.950 -0.049 0.000 2.727 195 F HA 0.134 4.661 4.527 0.001 0.000 0.302 195 F C 2.050 177.784 175.800 -0.109 0.000 1.097 195 F CA -0.355 57.603 58.000 -0.070 0.000 1.330 195 F CB -0.167 38.814 39.000 -0.031 0.000 1.084 195 F HN -0.143 nan 8.300 nan 0.000 0.578 196 K N 0.893 121.313 120.400 0.033 0.000 2.026 196 K HA -0.183 4.138 4.320 0.000 0.000 0.208 196 K C 1.261 177.794 176.600 -0.112 0.000 1.048 196 K CA 1.928 58.202 56.287 -0.021 0.000 0.929 196 K CB -0.248 32.233 32.500 -0.031 0.000 0.713 196 K HN 0.077 nan 8.250 nan 0.000 0.439 197 D N 1.016 121.288 120.400 -0.214 0.000 2.104 197 D HA -0.197 4.443 4.640 0.000 0.000 0.194 197 D C 2.013 177.858 176.300 -0.758 0.000 0.994 197 D CA 1.792 55.525 54.000 -0.444 0.000 0.830 197 D CB -0.035 40.427 40.800 -0.564 0.000 0.959 197 D HN 0.628 nan 8.370 nan 0.000 0.452 198 E N 0.578 120.299 120.200 -0.799 0.000 2.060 198 E HA -0.046 4.304 4.350 0.000 0.000 0.189 198 E C 1.034 177.516 176.600 -0.196 0.000 0.974 198 E CA 0.071 56.065 56.400 -0.676 0.000 0.808 198 E CB -0.261 29.232 29.700 -0.345 0.000 0.768 198 E HN 0.170 nan 8.360 nan 0.000 0.453 199 I N 2.716 123.220 120.570 -0.111 0.000 2.775 199 I HA -0.042 4.128 4.170 0.000 0.000 0.290 199 I C 0.086 176.199 176.117 -0.007 0.000 1.203 199 I CA -0.058 61.224 61.300 -0.029 0.000 1.433 199 I CB 0.929 38.931 38.000 0.004 0.000 1.354 199 I HN 0.036 nan 8.210 nan 0.000 0.579 200 V N 8.713 128.646 119.914 0.031 0.000 2.513 200 V HA 0.486 4.606 4.120 0.000 0.000 0.299 200 V C -2.230 173.915 176.094 0.087 0.000 1.035 200 V CA -2.002 60.327 62.300 0.048 0.000 0.889 200 V CB 1.975 33.831 31.823 0.054 0.000 0.988 200 V HN 0.540 nan 8.190 nan 0.000 0.440 201 P HA 0.269 nan 4.420 nan 0.000 0.275 201 P C -1.403 175.989 177.300 0.153 0.000 1.227 201 P CA 0.062 63.228 63.100 0.111 0.000 0.781 201 P CB 0.365 32.100 31.700 0.059 0.000 0.906 202 F N 3.413 123.409 119.950 0.076 0.000 2.426 202 F HA 0.474 5.001 4.527 0.001 0.000 0.348 202 F C -0.287 175.565 175.800 0.087 0.000 1.124 202 F CA -1.023 57.010 58.000 0.055 0.000 1.008 202 F CB 0.719 39.730 39.000 0.019 0.000 1.139 202 F HN 0.132 nan 8.300 nan 0.000 0.452 203 I N 7.538 127.795 120.570 -0.523 0.000 2.347 203 I HA 0.098 4.268 4.170 0.000 0.000 0.294 203 I C -0.212 175.693 176.117 -0.355 0.000 1.090 203 I CA -0.530 60.576 61.300 -0.323 0.000 1.314 203 I CB 0.855 38.694 38.000 -0.269 0.000 1.423 203 I HN 0.322 nan 8.210 nan 0.000 0.503 204 V N 8.006 127.986 119.914 0.109 0.000 2.054 204 V HA 0.001 4.121 4.120 0.000 0.000 0.243 204 V C 0.747 176.903 176.094 0.105 0.000 1.480 204 V CA -0.589 61.881 62.300 0.283 0.000 1.440 204 V CB -1.200 30.847 31.823 0.374 0.000 1.489 204 V HN 0.617 nan 8.190 nan 0.000 0.502 205 K N 3.005 123.412 120.400 0.011 0.000 2.392 205 K HA -0.102 4.219 4.320 0.000 0.000 0.259 205 K C 0.624 177.243 176.600 0.031 0.000 1.141 205 K CA 0.653 56.940 56.287 0.000 0.000 1.208 205 K CB -0.085 32.407 32.500 -0.014 0.000 0.786 205 K HN 0.687 nan 8.250 nan 0.000 0.498 206 G N 2.527 111.340 108.800 0.021 0.000 2.495 206 G HA2 0.282 4.242 3.960 0.000 0.000 0.318 206 G HA3 0.282 4.242 3.960 0.000 0.000 0.318 206 G C 1.054 175.962 174.900 0.014 0.000 1.257 206 G CA -0.866 44.249 45.100 0.025 0.000 0.962 206 G HN 0.486 nan 8.290 nan 0.000 0.483 207 R N 1.518 122.026 120.500 0.014 0.000 2.091 207 R HA -0.103 4.237 4.340 0.000 0.000 0.238 207 R C 0.254 176.558 176.300 0.007 0.000 1.136 207 R CA 1.010 57.116 56.100 0.010 0.000 0.959 207 R CB -0.523 29.783 30.300 0.010 0.000 0.856 207 R HN 0.507 nan 8.270 nan 0.000 0.437 208 K N 1.722 122.126 120.400 0.008 0.000 2.535 208 K HA 0.398 4.718 4.320 0.000 0.000 0.242 208 K C -0.076 176.527 176.600 0.006 0.000 1.210 208 K CA 0.243 56.533 56.287 0.006 0.000 1.178 208 K CB 0.668 33.171 32.500 0.005 0.000 1.778 208 K HN 0.470 nan 8.250 nan 0.000 0.372 209 G N 1.774 110.576 108.800 0.004 0.000 2.705 209 G HA2 -0.175 3.786 3.960 0.000 0.000 0.686 209 G HA3 -0.175 3.786 3.960 0.000 0.000 0.686 209 G C -1.275 173.628 174.900 0.005 0.000 1.285 209 G CA -0.987 44.115 45.100 0.003 0.000 0.800 209 G HN 0.437 nan 8.290 nan 0.000 0.611 210 D N -0.368 120.033 120.400 0.001 0.000 2.312 210 D HA 0.698 5.339 4.640 0.000 0.000 0.248 210 D C 0.712 177.018 176.300 0.011 0.000 1.086 210 D CA 0.154 54.155 54.000 0.002 0.000 0.948 210 D CB 1.319 42.109 40.800 -0.017 0.000 1.162 210 D HN 0.523 nan 8.370 nan 0.000 0.446 211 I N 0.532 121.117 120.570 0.026 0.000 2.499 211 I HA 0.128 4.298 4.170 0.000 0.000 0.288 211 I C -0.400 175.752 176.117 0.058 0.000 1.048 211 I CA -0.523 60.800 61.300 0.038 0.000 1.062 211 I CB 2.173 40.202 38.000 0.048 0.000 1.238 211 I HN 0.007 nan 8.210 nan 0.000 0.426 212 T N 5.608 120.190 114.554 0.047 0.000 2.762 212 T HA 0.301 4.651 4.350 0.000 0.000 0.303 212 T C -0.023 174.732 174.700 0.092 0.000 0.977 212 T CA -0.357 61.782 62.100 0.065 0.000 0.961 212 T CB 0.776 69.664 68.868 0.033 0.000 0.944 212 T HN 0.157 nan 8.240 nan 0.000 0.481 213 V N 5.160 125.177 119.914 0.172 0.000 2.408 213 V HA 0.257 4.377 4.120 0.000 0.000 0.267 213 V C 0.531 176.720 176.094 0.159 0.000 1.047 213 V CA -0.448 61.936 62.300 0.141 0.000 0.937 213 V CB 0.692 32.588 31.823 0.121 0.000 0.999 213 V HN 0.964 nan 8.190 nan 0.000 0.472 214 D N 2.882 123.337 120.400 0.090 0.000 2.636 214 D HA 0.432 5.072 4.640 0.000 0.000 0.270 214 D C -0.103 176.237 176.300 0.067 0.000 1.430 214 D CA 0.070 54.121 54.000 0.086 0.000 0.796 214 D CB 0.875 41.715 40.800 0.067 0.000 1.117 214 D HN 0.543 nan 8.370 nan 0.000 0.480 215 A N 0.133 122.986 122.820 0.055 0.000 2.455 215 A HA 0.454 4.775 4.320 0.000 0.000 0.300 215 A C -1.056 176.550 177.584 0.036 0.000 1.040 215 A CA -0.832 51.241 52.037 0.060 0.000 0.697 215 A CB 1.263 20.304 19.000 0.069 0.000 1.265 215 A HN 0.021 nan 8.150 nan 0.000 0.407 216 D N 2.687 123.108 120.400 0.035 0.000 2.356 216 D HA 0.005 4.645 4.640 0.000 0.000 0.272 216 D C 1.155 177.480 176.300 0.042 0.000 1.337 216 D CA 0.539 54.546 54.000 0.011 0.000 0.970 216 D CB 0.791 41.565 40.800 -0.042 0.000 1.092 216 D HN 0.804 nan 8.370 nan 0.000 0.516 217 E N 1.808 122.019 120.200 0.018 0.000 2.427 217 E HA -0.220 4.130 4.350 0.000 0.000 0.196 217 E C 1.237 177.859 176.600 0.036 0.000 1.028 217 E CA 0.332 56.742 56.400 0.017 0.000 0.864 217 E CB -0.120 29.561 29.700 -0.032 0.000 0.813 217 E HN 0.480 nan 8.360 nan 0.000 0.514 218 Y N 1.959 122.224 120.300 -0.058 0.000 2.439 218 Y HA 0.113 4.664 4.550 0.001 0.000 0.292 218 Y C 0.802 176.653 175.900 -0.080 0.000 1.130 218 Y CA 0.063 58.127 58.100 -0.058 0.000 1.254 218 Y CB 0.213 38.647 38.460 -0.043 0.000 1.000 218 Y HN -0.073 nan 8.280 nan 0.000 0.554 219 I N 2.233 122.771 120.570 -0.055 0.000 2.648 219 I HA 0.002 4.172 4.170 0.000 0.000 0.284 219 I C 0.330 176.228 176.117 -0.364 0.000 1.153 219 I CA 0.399 61.619 61.300 -0.134 0.000 1.426 219 I CB 0.427 38.431 38.000 0.008 0.000 1.381 219 I HN -0.019 nan 8.210 nan 0.000 0.571 220 R N 5.344 125.629 120.500 -0.359 0.000 2.295 220 R HA 0.323 4.663 4.340 0.000 0.000 0.324 220 R C -0.660 175.430 176.300 -0.351 0.000 0.968 220 R CA -0.821 55.010 56.100 -0.450 0.000 0.837 220 R CB 0.984 31.103 30.300 -0.301 0.000 1.133 220 R HN 0.548 nan 8.270 nan 0.000 0.450 221 H N 1.362 120.406 119.070 -0.045 0.000 2.722 221 H HA 0.126 4.682 4.556 0.001 0.000 0.328 221 H C 1.081 176.390 175.328 -0.032 0.000 1.067 221 H CA 0.073 56.102 56.048 -0.031 0.000 1.447 221 H CB 1.162 30.909 29.762 -0.026 0.000 1.469 221 H HN 0.946 nan 8.280 nan 0.000 0.544 222 G N 1.768 110.612 108.800 0.073 0.000 2.324 222 G HA2 -0.121 3.839 3.960 0.000 0.000 0.292 222 G HA3 -0.121 3.839 3.960 0.000 0.000 0.292 222 G C 0.312 175.211 174.900 -0.002 0.000 1.079 222 G CA -0.072 45.045 45.100 0.029 0.000 1.026 222 G HN 0.971 nan 8.290 nan 0.000 0.506 223 A N 0.992 123.803 122.820 -0.015 0.000 2.396 223 A HA 0.706 5.026 4.320 0.000 0.000 0.279 223 A C 1.039 178.612 177.584 -0.017 0.000 1.165 223 A CA 0.882 52.902 52.037 -0.029 0.000 0.824 223 A CB 0.221 19.197 19.000 -0.039 0.000 1.100 223 A HN 1.979 nan 8.150 nan 0.000 0.516 224 T N 1.370 115.914 114.554 -0.016 0.000 2.856 224 T HA 0.348 4.698 4.350 0.000 0.000 0.292 224 T C 1.047 175.744 174.700 -0.005 0.000 0.980 224 T CA -0.228 61.867 62.100 -0.009 0.000 1.091 224 T CB 0.810 69.674 68.868 -0.007 0.000 0.936 224 T HN 0.803 nan 8.240 nan 0.000 0.503 225 L N 2.303 123.526 121.223 0.001 0.000 2.046 225 L HA -0.008 4.332 4.340 0.000 0.000 0.208 225 L C 1.860 178.735 176.870 0.009 0.000 1.077 225 L CA 1.856 56.702 54.840 0.009 0.000 0.747 225 L CB -0.647 41.420 42.059 0.013 0.000 0.896 225 L HN 0.694 nan 8.230 nan 0.000 0.432 226 D N 0.629 121.033 120.400 0.005 0.000 2.205 226 D HA -0.297 4.343 4.640 0.000 0.000 0.190 226 D C 2.369 178.670 176.300 0.001 0.000 1.002 226 D CA 2.262 56.264 54.000 0.004 0.000 0.848 226 D CB -0.796 40.004 40.800 0.001 0.000 0.975 226 D HN 0.624 nan 8.370 nan 0.000 0.449 227 S N 0.257 115.954 115.700 -0.004 0.000 2.423 227 S HA -0.213 4.257 4.470 0.000 0.000 0.238 227 S C 1.960 176.557 174.600 -0.006 0.000 1.028 227 S CA 1.253 59.448 58.200 -0.009 0.000 1.000 227 S CB -0.304 62.886 63.200 -0.017 0.000 0.797 227 S HN 0.120 nan 8.310 nan 0.000 0.487 228 M N 2.066 121.666 119.600 0.001 0.000 2.064 228 M HA 0.153 4.633 4.480 0.000 0.000 0.260 228 M C 2.850 179.158 176.300 0.014 0.000 1.073 228 M CA 1.708 57.015 55.300 0.011 0.000 1.124 228 M CB -2.106 30.508 32.600 0.024 0.000 1.326 228 M HN 0.506 nan 8.290 nan 0.000 0.410 229 A N 0.292 123.122 122.820 0.015 0.000 1.986 229 A HA -0.201 4.119 4.320 0.000 0.000 0.220 229 A C 2.339 179.928 177.584 0.008 0.000 1.171 229 A CA 1.724 53.770 52.037 0.015 0.000 0.640 229 A CB -0.701 18.308 19.000 0.015 0.000 0.811 229 A HN 0.373 nan 8.150 nan 0.000 0.451 230 K N -0.249 120.153 120.400 0.003 0.000 2.063 230 K HA -0.053 4.268 4.320 0.000 0.000 0.208 230 K C 0.499 177.097 176.600 -0.004 0.000 1.048 230 K CA 0.485 56.771 56.287 -0.001 0.000 0.928 230 K CB -0.617 31.881 32.500 -0.004 0.000 0.713 230 K HN 0.534 nan 8.250 nan 0.000 0.442 231 L N 2.315 123.536 121.223 -0.004 0.000 2.525 231 L HA -0.019 4.322 4.340 0.000 0.000 0.278 231 L C 0.833 177.697 176.870 -0.011 0.000 1.218 231 L CA 0.219 55.053 54.840 -0.010 0.000 0.878 231 L CB 0.198 42.253 42.059 -0.007 0.000 1.127 231 L HN 0.052 nan 8.230 nan 0.000 0.492 232 R N 3.282 123.769 120.500 -0.022 0.000 2.490 232 R HA 0.286 4.626 4.340 0.000 0.000 0.278 232 R C -2.209 174.069 176.300 -0.037 0.000 1.069 232 R CA -1.636 54.449 56.100 -0.025 0.000 1.080 232 R CB 0.496 30.778 30.300 -0.029 0.000 1.030 232 R HN 0.330 nan 8.270 nan 0.000 0.491 233 P HA -0.051 nan 4.420 nan 0.000 0.264 233 P C -0.751 176.497 177.300 -0.086 0.000 1.183 233 P CA 0.468 63.549 63.100 -0.033 0.000 0.763 233 P CB 0.925 32.618 31.700 -0.011 0.000 0.807 234 A N 1.696 124.417 122.820 -0.165 0.000 2.419 234 A HA 0.240 4.560 4.320 0.000 0.000 0.233 234 A C 0.860 178.127 177.584 -0.527 0.000 1.217 234 A CA 0.271 52.093 52.037 -0.359 0.000 0.944 234 A CB -0.403 18.302 19.000 -0.491 0.000 1.025 234 A HN 0.431 nan 8.150 nan 0.000 0.524 235 F N -0.095 119.811 119.950 -0.074 0.000 2.712 235 F HA 0.255 4.783 4.527 0.002 0.000 0.297 235 F C 0.114 175.876 175.800 -0.065 0.000 1.114 235 F CA -0.048 57.892 58.000 -0.099 0.000 1.305 235 F CB 0.817 39.733 39.000 -0.141 0.000 1.086 235 F HN 0.242 nan 8.300 nan 0.000 0.599 236 D N -0.698 119.756 120.400 0.090 0.000 2.478 236 D HA 0.193 4.833 4.640 0.000 0.000 0.240 236 D C 0.730 177.040 176.300 0.016 0.000 1.364 236 D CA -0.310 53.717 54.000 0.045 0.000 0.987 236 D CB 1.206 42.022 40.800 0.026 0.000 1.328 236 D HN -0.341 nan 8.370 nan 0.000 0.584 237 K N 2.104 122.510 120.400 0.010 0.000 2.108 237 K HA -0.244 4.076 4.320 0.000 0.000 0.219 237 K C 0.712 177.311 176.600 -0.001 0.000 1.054 237 K CA 2.282 58.569 56.287 -0.000 0.000 0.945 237 K CB -0.310 32.193 32.500 0.004 0.000 0.728 237 K HN 0.783 nan 8.250 nan 0.000 0.462 238 E N -1.002 119.200 120.200 0.003 0.000 2.947 238 E HA 0.385 4.735 4.350 0.000 0.000 0.229 238 E C 0.508 177.109 176.600 0.000 0.000 1.158 238 E CA -0.347 56.054 56.400 0.001 0.000 1.441 238 E CB 0.425 30.126 29.700 0.002 0.000 1.414 238 E HN 0.192 nan 8.360 nan 0.000 0.432 239 G N -0.407 108.394 108.800 0.002 0.000 2.849 239 G HA2 0.243 4.204 3.960 0.000 0.000 0.174 239 G HA3 0.243 4.204 3.960 0.000 0.000 0.174 239 G C 0.243 175.145 174.900 0.002 0.000 1.370 239 G CA -0.108 44.992 45.100 -0.000 0.000 1.040 239 G HN 0.162 nan 8.290 nan 0.000 0.582 240 T N -1.186 113.370 114.554 0.003 0.000 3.016 240 T HA 0.340 4.691 4.350 0.000 0.000 0.271 240 T C 0.147 174.862 174.700 0.024 0.000 0.968 240 T CA -0.037 62.068 62.100 0.007 0.000 0.891 240 T CB 0.151 69.017 68.868 -0.003 0.000 1.149 240 T HN 0.183 nan 8.240 nan 0.000 0.524 241 V N 2.552 122.491 119.914 0.042 0.000 2.834 241 V HA 0.779 4.900 4.120 0.000 0.000 0.313 241 V C 0.349 176.504 176.094 0.101 0.000 1.060 241 V CA -0.647 61.711 62.300 0.096 0.000 0.989 241 V CB 1.686 33.590 31.823 0.133 0.000 1.041 241 V HN 0.530 nan 8.190 nan 0.000 0.459 242 T N -1.052 113.573 114.554 0.117 0.000 2.841 242 T HA 0.639 4.989 4.350 0.000 0.000 0.296 242 T C 0.757 175.486 174.700 0.050 0.000 1.166 242 T CA -0.013 62.109 62.100 0.037 0.000 1.007 242 T CB 1.755 70.637 68.868 0.023 0.000 1.253 242 T HN 0.842 nan 8.240 nan 0.000 0.511 243 A N 0.186 122.978 122.820 -0.045 0.000 2.076 243 A HA 0.222 4.542 4.320 0.000 0.000 0.220 243 A C 2.056 179.664 177.584 0.040 0.000 1.160 243 A CA 2.027 54.046 52.037 -0.031 0.000 0.653 243 A CB -1.470 17.483 19.000 -0.078 0.000 0.801 243 A HN 1.128 nan 8.150 nan 0.000 0.455 244 G N 1.054 109.880 108.800 0.042 0.000 2.518 244 G HA2 -0.158 3.802 3.960 0.000 0.000 0.213 244 G HA3 -0.158 3.802 3.960 0.000 0.000 0.213 244 G C 1.044 175.996 174.900 0.086 0.000 1.226 244 G CA 0.687 45.817 45.100 0.050 0.000 0.822 244 G HN 0.732 nan 8.290 nan 0.000 0.546 245 N N 1.348 120.113 118.700 0.109 0.000 2.471 245 N HA 0.385 5.125 4.740 0.000 0.000 0.205 245 N C 0.040 175.664 175.510 0.190 0.000 1.251 245 N CA 0.443 53.580 53.050 0.145 0.000 0.843 245 N CB -0.042 38.528 38.487 0.137 0.000 1.044 245 N HN 0.359 nan 8.380 nan 0.000 0.461 246 A N -0.999 121.926 122.820 0.175 0.000 2.435 246 A HA 0.628 4.949 4.320 0.000 0.000 0.304 246 A C -0.396 177.164 177.584 -0.040 0.000 1.064 246 A CA -0.800 51.320 52.037 0.138 0.000 0.727 246 A CB 1.304 20.565 19.000 0.435 0.000 1.284 246 A HN 0.201 nan 8.150 nan 0.000 0.415 247 S N 0.843 116.365 115.700 -0.298 0.000 2.564 247 S HA 0.502 4.972 4.470 0.000 0.000 0.278 247 S C 0.958 175.451 174.600 -0.179 0.000 1.333 247 S CA 0.272 58.333 58.200 -0.232 0.000 1.048 247 S CB 0.413 63.405 63.200 -0.347 0.000 0.900 247 S HN 1.331 nan 8.310 nan 0.000 0.505 248 G N 3.164 111.865 108.800 -0.165 0.000 2.783 248 G HA2 0.532 4.492 3.960 0.000 0.000 0.182 248 G HA3 0.532 4.492 3.960 0.000 0.000 0.182 248 G C -0.928 173.808 174.900 -0.274 0.000 1.516 248 G CA -0.631 44.370 45.100 -0.165 0.000 1.079 248 G HN 0.722 nan 8.290 nan 0.000 0.573 249 L N -0.127 120.910 121.223 -0.310 0.000 2.408 249 L HA 0.524 4.865 4.340 0.000 0.000 0.268 249 L C -1.021 175.774 176.870 -0.125 0.000 0.986 249 L CA -0.716 53.947 54.840 -0.295 0.000 0.820 249 L CB 2.343 43.991 42.059 -0.686 0.000 1.303 249 L HN 0.500 nan 8.230 nan 0.000 0.411 250 N N 0.465 119.138 118.700 -0.045 0.000 2.610 250 N HA 0.561 5.301 4.740 0.000 0.000 0.264 250 N C -1.987 173.560 175.510 0.061 0.000 1.348 250 N CA -0.996 52.050 53.050 -0.006 0.000 0.819 250 N CB 2.095 40.493 38.487 -0.148 0.000 1.521 250 N HN 0.443 nan 8.380 nan 0.000 0.497 251 D N -0.388 120.067 120.400 0.091 0.000 2.457 251 D HA 0.792 5.433 4.640 0.000 0.000 0.240 251 D C 0.075 176.427 176.300 0.087 0.000 1.041 251 D CA -0.297 53.758 54.000 0.092 0.000 0.861 251 D CB 1.960 42.853 40.800 0.156 0.000 1.394 251 D HN 0.680 nan 8.370 nan 0.000 0.473 252 G N -0.884 107.893 108.800 -0.039 0.000 2.324 252 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 252 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 252 G C -1.988 172.833 174.900 -0.130 0.000 1.297 252 G CA -0.091 44.957 45.100 -0.086 0.000 0.853 252 G HN 0.728 nan 8.290 nan 0.000 0.535 253 A N -1.533 121.218 122.820 -0.114 0.000 2.605 253 A HA 1.130 5.451 4.320 0.000 0.000 0.294 253 A C -0.486 177.061 177.584 -0.061 0.000 1.062 253 A CA 0.427 52.406 52.037 -0.096 0.000 0.682 253 A CB 1.130 20.056 19.000 -0.124 0.000 1.278 253 A HN 2.665 nan 8.150 nan 0.000 0.410 254 A N -0.292 122.499 122.820 -0.049 0.000 2.604 254 A HA 1.090 5.410 4.320 0.000 0.000 0.295 254 A C -0.461 177.105 177.584 -0.031 0.000 1.067 254 A CA 0.158 52.180 52.037 -0.025 0.000 0.683 254 A CB 1.068 20.060 19.000 -0.013 0.000 1.281 254 A HN 2.773 nan 8.150 nan 0.000 0.407 255 A N -0.359 122.453 122.820 -0.014 0.000 2.581 255 A HA 1.075 5.395 4.320 0.000 0.000 0.290 255 A C -0.654 176.923 177.584 -0.011 0.000 1.119 255 A CA -0.028 51.992 52.037 -0.028 0.000 0.670 255 A CB 0.752 19.728 19.000 -0.041 0.000 1.280 255 A HN 2.725 nan 8.150 nan 0.000 0.425 256 A N -0.440 122.362 122.820 -0.030 0.000 2.594 256 A HA 0.714 5.034 4.320 0.000 0.000 0.295 256 A C -1.580 175.981 177.584 -0.038 0.000 1.071 256 A CA -0.325 51.696 52.037 -0.027 0.000 0.685 256 A CB 1.170 20.146 19.000 -0.039 0.000 1.285 256 A HN 1.916 nan 8.150 nan 0.000 0.405 257 L N 2.402 123.607 121.223 -0.030 0.000 2.282 257 L HA 0.647 4.987 4.340 0.000 0.000 0.288 257 L C -1.308 175.541 176.870 -0.034 0.000 1.033 257 L CA -0.706 54.117 54.840 -0.029 0.000 0.807 257 L CB 0.771 42.821 42.059 -0.016 0.000 1.209 257 L HN 0.582 nan 8.230 nan 0.000 0.423 258 L N 6.227 127.428 121.223 -0.037 0.000 2.334 258 L HA 0.677 5.017 4.340 0.000 0.000 0.273 258 L C 0.016 176.872 176.870 -0.024 0.000 1.013 258 L CA -0.428 54.391 54.840 -0.036 0.000 0.816 258 L CB 1.423 43.454 42.059 -0.047 0.000 1.278 258 L HN 0.883 nan 8.230 nan 0.000 0.431 259 M N -0.154 119.434 119.600 -0.020 0.000 3.331 259 M HA 0.568 5.049 4.480 0.000 0.000 0.281 259 M C -0.481 175.813 176.300 -0.009 0.000 1.338 259 M CA -0.741 54.552 55.300 -0.012 0.000 0.827 259 M CB 2.057 34.652 32.600 -0.009 0.000 1.674 259 M HN 0.405 nan 8.290 nan 0.000 0.477 260 S N -0.404 115.293 115.700 -0.005 0.000 2.617 260 S HA 0.219 4.690 4.470 0.000 0.000 0.269 260 S C 0.610 175.209 174.600 -0.001 0.000 1.292 260 S CA 0.324 58.522 58.200 -0.002 0.000 1.010 260 S CB 1.329 64.529 63.200 0.001 0.000 0.944 260 S HN 0.948 nan 8.310 nan 0.000 0.536 261 E N 1.986 122.187 120.200 0.000 0.000 2.051 261 E HA -0.129 4.222 4.350 0.000 0.000 0.192 261 E C 2.077 178.679 176.600 0.003 0.000 0.991 261 E CA 1.238 57.639 56.400 0.002 0.000 0.799 261 E CB -0.561 29.142 29.700 0.005 0.000 0.748 261 E HN 0.874 nan 8.360 nan 0.000 0.449 262 A N 0.812 123.635 122.820 0.004 0.000 2.015 262 A HA -0.199 4.122 4.320 0.000 0.000 0.219 262 A C 1.949 179.535 177.584 0.003 0.000 1.163 262 A CA 1.652 53.692 52.037 0.004 0.000 0.646 262 A CB -0.479 18.524 19.000 0.005 0.000 0.806 262 A HN 0.402 nan 8.150 nan 0.000 0.448 263 E N 0.442 120.643 120.200 0.002 0.000 2.047 263 E HA -0.042 4.308 4.350 0.000 0.000 0.191 263 E C 2.001 178.602 176.600 0.001 0.000 0.987 263 E CA 1.542 57.944 56.400 0.002 0.000 0.799 263 E CB -0.458 29.243 29.700 0.001 0.000 0.752 263 E HN 0.426 nan 8.360 nan 0.000 0.449 264 A N 0.407 123.227 122.820 0.000 0.000 1.892 264 A HA -0.262 4.059 4.320 0.000 0.000 0.218 264 A C 2.472 180.057 177.584 0.002 0.000 1.188 264 A CA 2.165 54.202 52.037 -0.000 0.000 0.631 264 A CB -1.364 17.634 19.000 -0.002 0.000 0.822 264 A HN 0.373 nan 8.150 nan 0.000 0.447 265 S N -0.539 115.163 115.700 0.003 0.000 2.377 265 S HA -0.303 4.167 4.470 0.000 0.000 0.224 265 S C 2.170 176.772 174.600 0.004 0.000 1.042 265 S CA 1.953 60.155 58.200 0.004 0.000 1.086 265 S CB -0.416 62.787 63.200 0.005 0.000 0.995 265 S HN 0.649 nan 8.310 nan 0.000 0.428 266 R N 0.470 120.973 120.500 0.004 0.000 2.136 266 R HA -0.139 4.201 4.340 0.000 0.000 0.242 266 R C 2.552 178.854 176.300 0.004 0.000 1.131 266 R CA 2.030 58.132 56.100 0.004 0.000 0.937 266 R CB -0.519 29.783 30.300 0.004 0.000 0.863 266 R HN 0.438 nan 8.270 nan 0.000 0.435 267 R N -0.063 120.440 120.500 0.004 0.000 2.285 267 R HA -0.022 4.319 4.340 0.000 0.000 0.213 267 R C 0.894 177.196 176.300 0.005 0.000 1.068 267 R CA 0.702 56.805 56.100 0.004 0.000 1.004 267 R CB -0.068 30.234 30.300 0.003 0.000 0.873 267 R HN 0.569 nan 8.270 nan 0.000 0.467 268 G N 1.834 110.636 108.800 0.004 0.000 2.272 268 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 268 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 268 G C -0.063 174.841 174.900 0.005 0.000 1.067 268 G CA -0.172 44.931 45.100 0.005 0.000 0.902 268 G HN 0.265 nan 8.290 nan 0.000 0.500 269 I N 0.206 120.778 120.570 0.004 0.000 2.312 269 I HA 0.244 4.414 4.170 0.000 0.000 0.290 269 I C 0.574 176.691 176.117 0.001 0.000 1.008 269 I CA -0.840 60.461 61.300 0.003 0.000 1.226 269 I CB 1.610 39.610 38.000 0.001 0.000 1.371 269 I HN 0.149 nan 8.210 nan 0.000 0.468 270 Q N 9.769 129.570 119.800 0.002 0.000 2.402 270 Q HA 0.275 4.616 4.340 0.000 0.000 0.238 270 Q C -2.336 173.658 176.000 -0.009 0.000 1.126 270 Q CA -1.587 54.216 55.803 -0.000 0.000 0.904 270 Q CB 0.305 29.046 28.738 0.005 0.000 1.357 270 Q HN 0.255 nan 8.270 nan 0.000 0.491 271 P HA 0.029 nan 4.420 nan 0.000 0.279 271 P C -0.004 177.268 177.300 -0.046 0.000 1.239 271 P CA -0.523 62.561 63.100 -0.028 0.000 0.789 271 P CB 0.906 32.594 31.700 -0.019 0.000 0.933 272 L N 1.068 122.241 121.223 -0.083 0.000 2.450 272 L HA 0.181 4.521 4.340 0.000 0.000 0.224 272 L C 1.286 178.102 176.870 -0.089 0.000 1.149 272 L CA 1.529 56.290 54.840 -0.131 0.000 0.816 272 L CB -1.429 40.485 42.059 -0.242 0.000 0.932 272 L HN 0.832 nan 8.230 nan 0.000 0.449 273 G N -1.380 107.390 108.800 -0.050 0.000 2.337 273 G HA2 0.239 4.200 3.960 0.000 0.000 0.298 273 G HA3 0.239 4.200 3.960 0.000 0.000 0.298 273 G C -1.318 173.581 174.900 -0.003 0.000 1.335 273 G CA -0.923 44.167 45.100 -0.017 0.000 0.875 273 G HN -0.011 nan 8.290 nan 0.000 0.579 274 R N -0.007 120.507 120.500 0.023 0.000 2.513 274 R HA 0.596 4.936 4.340 0.000 0.000 0.301 274 R C -0.550 175.765 176.300 0.026 0.000 0.968 274 R CA -0.913 55.200 56.100 0.022 0.000 0.872 274 R CB 1.110 31.429 30.300 0.033 0.000 1.177 274 R HN 0.454 nan 8.270 nan 0.000 0.444 275 I N 5.778 126.353 120.570 0.008 0.000 2.494 275 I HA -0.050 4.120 4.170 0.000 0.000 0.289 275 I C 1.453 177.565 176.117 -0.009 0.000 1.106 275 I CA 0.046 61.351 61.300 0.008 0.000 1.369 275 I CB 1.476 39.477 38.000 0.002 0.000 1.410 275 I HN 0.553 nan 8.210 nan 0.000 0.523 276 V N 4.955 124.838 119.914 -0.052 0.000 2.992 276 V HA 0.143 4.263 4.120 0.000 0.000 0.250 276 V C 0.740 176.741 176.094 -0.156 0.000 1.090 276 V CA 1.502 63.714 62.300 -0.148 0.000 1.101 276 V CB 0.229 31.858 31.823 -0.323 0.000 0.743 276 V HN 0.869 nan 8.190 nan 0.000 0.468 277 S N -1.151 114.498 115.700 -0.085 0.000 2.660 277 S HA 0.529 4.999 4.470 0.000 0.000 0.264 277 S C -1.431 173.280 174.600 0.185 0.000 1.131 277 S CA -0.252 57.962 58.200 0.023 0.000 0.846 277 S CB 0.943 64.076 63.200 -0.112 0.000 1.151 277 S HN 1.412 nan 8.310 nan 0.000 0.486 278 W N 0.078 121.347 121.300 -0.052 0.000 2.989 278 W HA 0.826 5.485 4.660 -0.003 0.000 0.344 278 W C -1.787 174.726 176.519 -0.009 0.000 1.233 278 W CA -0.743 56.591 57.345 -0.019 0.000 1.187 278 W CB 0.792 30.245 29.460 -0.013 0.000 1.443 278 W HN 1.673 nan 8.180 nan 0.000 0.573 279 A N 1.016 123.694 122.820 -0.237 0.000 2.597 279 A HA 0.665 4.985 4.320 0.000 0.000 0.292 279 A C -1.616 175.873 177.584 -0.159 0.000 1.057 279 A CA -0.191 51.505 52.037 -0.569 0.000 0.674 279 A CB 1.436 20.244 19.000 -0.321 0.000 1.278 279 A HN 0.943 nan 8.150 nan 0.000 0.416 280 T N -0.117 114.323 114.554 -0.191 0.000 2.909 280 T HA 0.721 5.071 4.350 0.000 0.000 0.299 280 T C -1.321 173.369 174.700 -0.017 0.000 1.073 280 T CA -0.219 61.897 62.100 0.026 0.000 0.999 280 T CB 1.326 70.301 68.868 0.178 0.000 1.098 280 T HN 1.460 nan 8.240 nan 0.000 0.477 281 V N 1.573 121.499 119.914 0.019 0.000 3.159 281 V HA 0.888 5.008 4.120 0.000 0.000 0.308 281 V C 0.590 176.700 176.094 0.027 0.000 1.190 281 V CA -0.946 61.359 62.300 0.009 0.000 1.037 281 V CB 2.191 34.012 31.823 -0.003 0.000 1.060 281 V HN 1.114 nan 8.190 nan 0.000 0.437 282 G N 0.039 108.850 108.800 0.018 0.000 2.400 282 G HA2 0.768 4.728 3.960 0.000 0.000 0.333 282 G HA3 0.768 4.728 3.960 0.000 0.000 0.333 282 G C -0.771 174.139 174.900 0.016 0.000 1.143 282 G CA -0.283 44.829 45.100 0.021 0.000 0.914 282 G HN 1.299 nan 8.290 nan 0.000 0.480 283 V N -1.299 118.627 119.914 0.020 0.000 3.167 283 V HA 0.628 4.748 4.120 0.000 0.000 0.310 283 V C -0.636 175.466 176.094 0.015 0.000 1.207 283 V CA -1.277 61.035 62.300 0.020 0.000 1.059 283 V CB 1.953 33.797 31.823 0.034 0.000 1.079 283 V HN 0.577 nan 8.190 nan 0.000 0.446 284 D N 2.066 122.476 120.400 0.016 0.000 2.412 284 D HA 0.212 4.852 4.640 0.000 0.000 0.257 284 D C -1.601 174.710 176.300 0.019 0.000 1.217 284 D CA -1.133 52.874 54.000 0.011 0.000 0.897 284 D CB 1.754 42.563 40.800 0.015 0.000 1.132 284 D HN 0.419 nan 8.370 nan 0.000 0.493 285 P HA -0.179 nan 4.420 nan 0.000 0.219 285 P C 0.953 178.289 177.300 0.060 0.000 1.144 285 P CA 1.388 64.517 63.100 0.049 0.000 0.806 285 P CB 0.312 32.030 31.700 0.029 0.000 0.771 286 K N -0.718 119.682 120.400 0.001 0.000 2.098 286 K HA 0.019 4.340 4.320 0.000 0.000 0.203 286 K C 1.075 177.640 176.600 -0.057 0.000 1.051 286 K CA 1.145 57.385 56.287 -0.078 0.000 0.957 286 K CB -0.245 32.162 32.500 -0.155 0.000 0.738 286 K HN 0.075 nan 8.250 nan 0.000 0.447 287 V N 1.430 121.333 119.914 -0.019 0.000 3.099 287 V HA 0.040 4.161 4.120 0.000 0.000 0.387 287 V C 1.319 177.422 176.094 0.015 0.000 1.358 287 V CA -0.205 62.096 62.300 0.003 0.000 1.528 287 V CB -0.921 30.936 31.823 0.057 0.000 1.342 287 V HN 0.246 nan 8.190 nan 0.000 0.513 288 M N 1.013 120.620 119.600 0.012 0.000 2.202 288 M HA 0.102 4.582 4.480 0.000 0.000 0.262 288 M C 1.770 178.098 176.300 0.046 0.000 1.063 288 M CA 2.404 57.730 55.300 0.042 0.000 1.097 288 M CB -1.445 31.195 32.600 0.067 0.000 1.382 288 M HN 0.289 nan 8.290 nan 0.000 0.413 289 G N -0.138 108.677 108.800 0.024 0.000 2.559 289 G HA2 -0.087 3.874 3.960 0.000 0.000 0.216 289 G HA3 -0.087 3.874 3.960 0.000 0.000 0.216 289 G C 1.398 176.304 174.900 0.010 0.000 1.126 289 G CA 0.942 46.063 45.100 0.036 0.000 0.778 289 G HN 0.718 nan 8.290 nan 0.000 0.543 290 T N -1.887 112.674 114.554 0.011 0.000 3.252 290 T HA 0.262 4.612 4.350 0.000 0.000 0.250 290 T C 2.159 176.877 174.700 0.030 0.000 1.123 290 T CA 0.773 62.879 62.100 0.011 0.000 1.006 290 T CB 0.411 69.330 68.868 0.085 0.000 0.992 290 T HN 0.110 nan 8.240 nan 0.000 0.547 291 G N 2.727 111.551 108.800 0.041 0.000 2.446 291 G HA2 -0.103 3.858 3.960 0.000 0.000 0.217 291 G HA3 -0.103 3.858 3.960 0.000 0.000 0.217 291 G C -0.613 174.319 174.900 0.053 0.000 1.168 291 G CA 0.449 45.580 45.100 0.050 0.000 0.771 291 G HN 0.454 nan 8.290 nan 0.000 0.551 292 P HA -0.068 nan 4.420 nan 0.000 0.222 292 P C 1.634 178.974 177.300 0.066 0.000 1.142 292 P CA 0.642 63.796 63.100 0.090 0.000 0.788 292 P CB -0.028 31.743 31.700 0.118 0.000 0.767 293 I N 0.563 121.146 120.570 0.023 0.000 2.110 293 I HA -0.121 4.049 4.170 0.000 0.000 0.236 293 I C -0.438 175.685 176.117 0.009 0.000 1.068 293 I CA 1.813 63.108 61.300 -0.008 0.000 1.333 293 I CB -1.754 36.245 38.000 -0.002 0.000 1.054 293 I HN 0.042 nan 8.210 nan 0.000 0.402 294 P HA -0.023 nan 4.420 nan 0.000 0.224 294 P C 1.295 178.603 177.300 0.014 0.000 1.157 294 P CA 1.419 64.526 63.100 0.013 0.000 0.799 294 P CB 0.094 31.799 31.700 0.010 0.000 0.809 295 A N 0.747 123.585 122.820 0.029 0.000 1.858 295 A HA -0.140 4.181 4.320 0.000 0.000 0.216 295 A C 2.482 180.099 177.584 0.055 0.000 1.190 295 A CA 2.222 54.279 52.037 0.034 0.000 0.617 295 A CB -1.576 17.461 19.000 0.062 0.000 0.827 295 A HN 0.161 nan 8.150 nan 0.000 0.443 296 S N -0.316 115.439 115.700 0.092 0.000 2.370 296 S HA -0.185 4.285 4.470 0.000 0.000 0.226 296 S C 2.073 176.743 174.600 0.116 0.000 1.033 296 S CA 1.538 59.827 58.200 0.147 0.000 1.011 296 S CB -0.342 62.983 63.200 0.208 0.000 0.852 296 S HN 0.596 nan 8.310 nan 0.000 0.457 297 R N 1.242 121.781 120.500 0.065 0.000 2.070 297 R HA -0.074 4.266 4.340 0.000 0.000 0.232 297 R C 2.416 178.734 176.300 0.030 0.000 1.138 297 R CA 1.557 57.686 56.100 0.047 0.000 0.936 297 R CB -0.354 29.957 30.300 0.018 0.000 0.839 297 R HN 0.144 nan 8.270 nan 0.000 0.429 298 K N 1.153 121.551 120.400 -0.002 0.000 2.209 298 K HA -0.059 4.262 4.320 0.000 0.000 0.204 298 K C 1.744 178.306 176.600 -0.063 0.000 1.048 298 K CA 1.625 57.885 56.287 -0.044 0.000 0.940 298 K CB -0.349 32.108 32.500 -0.072 0.000 0.729 298 K HN 0.205 nan 8.250 nan 0.000 0.451 299 A N 0.928 123.731 122.820 -0.029 0.000 1.845 299 A HA -0.102 4.218 4.320 0.000 0.000 0.215 299 A C 2.271 179.850 177.584 -0.008 0.000 1.195 299 A CA 1.735 53.757 52.037 -0.025 0.000 0.616 299 A CB -0.882 18.149 19.000 0.052 0.000 0.832 299 A HN 0.312 nan 8.150 nan 0.000 0.443 300 L N -0.603 120.663 121.223 0.071 0.000 2.042 300 L HA -0.252 4.088 4.340 0.000 0.000 0.210 300 L C 2.747 179.654 176.870 0.063 0.000 1.076 300 L CA 1.989 56.907 54.840 0.130 0.000 0.749 300 L CB -0.551 41.631 42.059 0.204 0.000 0.893 300 L HN 0.666 nan 8.230 nan 0.000 0.432 301 E N 0.500 120.717 120.200 0.028 0.000 2.077 301 E HA -0.284 4.066 4.350 0.000 0.000 0.193 301 E C 2.342 178.915 176.600 -0.046 0.000 0.989 301 E CA 1.233 57.635 56.400 0.003 0.000 0.800 301 E CB 0.028 29.724 29.700 -0.007 0.000 0.746 301 E HN 0.304 nan 8.360 nan 0.000 0.452 302 R N -0.289 120.161 120.500 -0.084 0.000 2.120 302 R HA -0.079 4.261 4.340 0.000 0.000 0.234 302 R C 2.093 178.291 176.300 -0.169 0.000 1.123 302 R CA 1.270 57.296 56.100 -0.124 0.000 0.975 302 R CB -0.151 30.053 30.300 -0.160 0.000 0.866 302 R HN 0.213 nan 8.270 nan 0.000 0.446 303 A N -0.762 121.917 122.820 -0.236 0.000 2.169 303 A HA 0.193 4.513 4.320 0.000 0.000 0.212 303 A C 1.327 178.646 177.584 -0.442 0.000 1.153 303 A CA 0.774 52.516 52.037 -0.492 0.000 0.756 303 A CB -0.107 18.368 19.000 -0.875 0.000 0.813 303 A HN 0.480 nan 8.150 nan 0.000 0.471 304 G N -2.763 105.947 108.800 -0.150 0.000 2.160 304 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 304 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 304 G C -0.377 174.665 174.900 0.236 0.000 1.022 304 G CA 0.227 45.335 45.100 0.013 0.000 0.741 304 G HN 0.339 nan 8.290 nan 0.000 0.508 305 W N 0.381 121.699 121.300 0.029 0.000 2.606 305 W HA 0.677 5.338 4.660 0.002 0.000 0.332 305 W C 0.503 177.048 176.519 0.043 0.000 1.052 305 W CA -1.749 55.618 57.345 0.037 0.000 1.223 305 W CB 1.142 30.629 29.460 0.044 0.000 1.383 305 W HN -0.024 nan 8.180 nan 0.000 0.524 306 K N 2.997 123.530 120.400 0.221 0.000 2.174 306 K HA 0.247 4.567 4.320 0.000 0.000 0.275 306 K C 1.365 178.045 176.600 0.133 0.000 1.015 306 K CA -0.474 55.897 56.287 0.140 0.000 0.933 306 K CB 1.295 33.844 32.500 0.082 0.000 1.025 306 K HN 0.377 nan 8.250 nan 0.000 0.463 307 I N 1.062 121.723 120.570 0.151 0.000 2.300 307 I HA -0.255 3.915 4.170 0.000 0.000 0.252 307 I C 1.851 178.064 176.117 0.159 0.000 1.119 307 I CA 1.569 62.989 61.300 0.199 0.000 1.384 307 I CB -0.513 37.608 38.000 0.201 0.000 1.062 307 I HN 0.808 nan 8.210 nan 0.000 0.426 308 G N 0.115 108.972 108.800 0.096 0.000 2.813 308 G HA2 -0.096 3.865 3.960 0.000 0.000 0.209 308 G HA3 -0.096 3.865 3.960 0.000 0.000 0.209 308 G C 1.028 175.921 174.900 -0.012 0.000 1.150 308 G CA 0.149 45.283 45.100 0.057 0.000 0.785 308 G HN 0.307 nan 8.290 nan 0.000 0.535 309 D N 0.399 120.761 120.400 -0.062 0.000 2.323 309 D HA 0.036 4.677 4.640 0.000 0.000 0.209 309 D C 1.292 177.436 176.300 -0.259 0.000 0.973 309 D CA -0.042 53.845 54.000 -0.187 0.000 0.874 309 D CB 0.237 40.846 40.800 -0.319 0.000 0.930 309 D HN 0.243 nan 8.370 nan 0.000 0.521 310 L N 1.676 122.790 121.223 -0.183 0.000 2.540 310 L HA -0.028 4.313 4.340 0.000 0.000 0.276 310 L C 1.396 178.172 176.870 -0.156 0.000 1.212 310 L CA 0.186 54.914 54.840 -0.186 0.000 0.893 310 L CB 0.724 42.735 42.059 -0.079 0.000 1.138 310 L HN -0.167 nan 8.230 nan 0.000 0.491 311 D N 2.020 122.321 120.400 -0.166 0.000 2.301 311 D HA 0.145 4.785 4.640 0.000 0.000 0.206 311 D C -0.080 176.157 176.300 -0.104 0.000 0.979 311 D CA 0.838 54.766 54.000 -0.120 0.000 0.874 311 D CB 0.791 41.525 40.800 -0.110 0.000 0.968 311 D HN 0.181 nan 8.370 nan 0.000 0.510 312 L N 0.244 121.398 121.223 -0.115 0.000 2.556 312 L HA 0.360 4.700 4.340 0.000 0.000 0.257 312 L C -1.752 175.023 176.870 -0.157 0.000 0.955 312 L CA -0.620 54.150 54.840 -0.117 0.000 0.850 312 L CB 2.445 44.463 42.059 -0.069 0.000 1.398 312 L HN -0.357 nan 8.230 nan 0.000 0.412 313 V N 3.032 122.811 119.914 -0.225 0.000 2.760 313 V HA 0.655 4.776 4.120 0.000 0.000 0.309 313 V C -1.057 174.911 176.094 -0.209 0.000 1.077 313 V CA -0.609 61.502 62.300 -0.315 0.000 0.910 313 V CB 2.123 33.495 31.823 -0.753 0.000 1.008 313 V HN 0.691 nan 8.190 nan 0.000 0.424 314 E N 2.806 122.934 120.200 -0.119 0.000 2.185 314 E HA 0.727 5.077 4.350 0.000 0.000 0.261 314 E C -0.764 175.853 176.600 0.027 0.000 0.879 314 E CA -0.315 56.072 56.400 -0.022 0.000 0.756 314 E CB 2.105 31.823 29.700 0.029 0.000 1.152 314 E HN 0.817 nan 8.360 nan 0.000 0.416 315 A N 3.275 126.140 122.820 0.074 0.000 2.343 315 A HA 0.358 4.679 4.320 0.000 0.000 0.308 315 A C -0.738 176.968 177.584 0.204 0.000 1.092 315 A CA -0.754 51.385 52.037 0.170 0.000 0.751 315 A CB 0.583 19.734 19.000 0.252 0.000 1.203 315 A HN 0.649 nan 8.150 nan 0.000 0.452 316 H N 1.425 120.555 119.070 0.100 0.000 3.070 316 H HA 0.105 4.661 4.556 0.001 0.000 0.313 316 H C 0.215 175.601 175.328 0.097 0.000 0.997 316 H CA 1.043 57.138 56.048 0.078 0.000 1.438 316 H CB 0.490 30.286 29.762 0.058 0.000 1.455 316 H HN 0.650 nan 8.280 nan 0.000 0.575 317 E N 4.836 124.910 120.200 -0.209 0.000 2.364 317 E HA 0.184 4.534 4.350 0.000 0.000 0.270 317 E C 1.236 177.651 176.600 -0.309 0.000 1.398 317 E CA 0.070 56.406 56.400 -0.107 0.000 1.721 317 E CB 0.408 30.151 29.700 0.071 0.000 1.525 317 E HN 0.751 nan 8.360 nan 0.000 0.446 318 A N 1.193 123.796 122.820 -0.362 0.000 1.958 318 A HA -0.161 4.159 4.320 0.000 0.000 0.221 318 A C 0.449 177.734 177.584 -0.498 0.000 1.178 318 A CA 1.497 53.355 52.037 -0.298 0.000 0.642 318 A CB -0.131 18.942 19.000 0.121 0.000 0.816 318 A HN 0.369 nan 8.150 nan 0.000 0.453 319 F N -5.245 114.673 119.950 -0.054 0.000 2.685 319 F HA 0.571 5.097 4.527 -0.000 0.000 0.315 319 F C 1.121 176.875 175.800 -0.076 0.000 1.126 319 F CA -0.446 57.531 58.000 -0.039 0.000 0.950 319 F CB 1.191 40.159 39.000 -0.054 0.000 1.360 319 F HN -0.015 nan 8.300 nan 0.000 0.469 320 A N 0.801 123.708 122.820 0.145 0.000 1.877 320 A HA 0.001 4.321 4.320 0.000 0.000 0.216 320 A C 2.157 179.587 177.584 -0.256 0.000 1.186 320 A CA 2.188 54.159 52.037 -0.110 0.000 0.620 320 A CB -1.291 17.708 19.000 -0.001 0.000 0.822 320 A HN 0.897 nan 8.150 nan 0.000 0.443 321 A N 0.210 122.971 122.820 -0.098 0.000 1.883 321 A HA -0.256 4.065 4.320 0.000 0.000 0.217 321 A C 2.155 179.596 177.584 -0.240 0.000 1.186 321 A CA 2.301 54.238 52.037 -0.166 0.000 0.624 321 A CB -0.717 18.198 19.000 -0.141 0.000 0.822 321 A HN 0.740 nan 8.150 nan 0.000 0.444 322 Q N -0.138 119.564 119.800 -0.163 0.000 2.079 322 Q HA 0.175 4.515 4.340 0.000 0.000 0.200 322 Q C 1.985 177.826 176.000 -0.265 0.000 0.974 322 Q CA 1.859 57.542 55.803 -0.201 0.000 0.840 322 Q CB -1.052 27.652 28.738 -0.057 0.000 0.898 322 Q HN 0.474 nan 8.270 nan 0.000 0.430 323 A N 0.959 123.633 122.820 -0.244 0.000 1.903 323 A HA -0.272 4.048 4.320 0.000 0.000 0.219 323 A C 2.362 179.731 177.584 -0.359 0.000 1.191 323 A CA 1.826 53.706 52.037 -0.262 0.000 0.638 323 A CB -1.371 17.422 19.000 -0.346 0.000 0.823 323 A HN 0.685 nan 8.150 nan 0.000 0.451 324 C N -0.949 118.029 119.300 -0.536 0.000 2.462 324 C HA 0.148 4.608 4.460 0.000 0.000 0.278 324 C C 3.216 177.934 174.990 -0.454 0.000 1.253 324 C CA 0.426 59.207 59.018 -0.395 0.000 1.713 324 C CB -1.633 25.905 27.740 -0.337 0.000 2.049 324 C HN 0.733 nan 8.230 nan 0.000 0.477 325 A N 0.805 123.202 122.820 -0.704 0.000 1.884 325 A HA -0.197 4.123 4.320 0.000 0.000 0.219 325 A C 2.373 179.270 177.584 -1.145 0.000 1.197 325 A CA 2.597 53.739 52.037 -1.493 0.000 0.637 325 A CB -1.167 16.870 19.000 -1.606 0.000 0.827 325 A HN 0.390 nan 8.150 nan 0.000 0.450 326 V N 0.769 120.322 119.914 -0.602 0.000 2.490 326 V HA -0.240 3.880 4.120 0.000 0.000 0.250 326 V C 2.192 178.101 176.094 -0.308 0.000 1.061 326 V CA 2.195 64.290 62.300 -0.342 0.000 1.064 326 V CB -0.838 30.909 31.823 -0.127 0.000 0.670 326 V HN 0.586 nan 8.190 nan 0.000 0.461 327 N N -0.269 118.302 118.700 -0.214 0.000 2.333 327 N HA -0.095 4.645 4.740 0.000 0.000 0.178 327 N C 1.834 177.230 175.510 -0.191 0.000 1.018 327 N CA 0.908 53.888 53.050 -0.116 0.000 0.882 327 N CB -0.115 38.463 38.487 0.152 0.000 0.984 327 N HN 0.434 nan 8.380 nan 0.000 0.434 328 K N 0.678 120.977 120.400 -0.169 0.000 2.155 328 K HA -0.068 4.253 4.320 0.000 0.000 0.203 328 K C 1.337 177.956 176.600 0.033 0.000 1.052 328 K CA 0.969 57.245 56.287 -0.018 0.000 0.948 328 K CB 0.139 32.712 32.500 0.120 0.000 0.728 328 K HN -0.006 nan 8.250 nan 0.000 0.448 329 D N -0.061 120.321 120.400 -0.030 0.000 2.146 329 D HA -0.053 4.588 4.640 0.000 0.000 0.209 329 D C 1.746 177.969 176.300 -0.128 0.000 0.973 329 D CA 0.944 54.996 54.000 0.087 0.000 0.860 329 D CB 0.087 41.002 40.800 0.193 0.000 1.015 329 D HN 0.065 nan 8.370 nan 0.000 0.465 330 L N -0.084 120.924 121.223 -0.359 0.000 2.079 330 L HA 0.039 4.380 4.340 0.000 0.000 0.210 330 L C 1.226 177.796 176.870 -0.500 0.000 1.081 330 L CA 0.941 55.441 54.840 -0.565 0.000 0.752 330 L CB -0.704 40.642 42.059 -1.189 0.000 0.896 330 L HN 0.358 nan 8.230 nan 0.000 0.433 331 G N -0.098 108.402 108.800 -0.500 0.000 2.422 331 G HA2 -0.219 3.742 3.960 0.000 0.000 0.290 331 G HA3 -0.219 3.742 3.960 0.000 0.000 0.290 331 G C -0.653 174.206 174.900 -0.068 0.000 1.059 331 G CA 0.159 45.130 45.100 -0.215 0.000 1.242 331 G HN 0.366 nan 8.290 nan 0.000 0.520 332 W N -0.050 121.274 121.300 0.040 0.000 2.929 332 W HA 0.730 5.390 4.660 -0.000 0.000 0.345 332 W C -0.300 176.237 176.519 0.031 0.000 1.151 332 W CA -2.905 54.460 57.345 0.033 0.000 1.111 332 W CB 0.557 30.037 29.460 0.034 0.000 1.449 332 W HN 0.167 nan 8.180 nan 0.000 0.572 333 D N 3.112 123.697 120.400 0.308 0.000 2.368 333 D HA 0.080 4.720 4.640 0.000 0.000 0.268 333 D C -1.004 175.384 176.300 0.146 0.000 1.298 333 D CA -1.757 52.347 54.000 0.173 0.000 0.938 333 D CB 1.068 41.919 40.800 0.085 0.000 1.101 333 D HN 0.143 nan 8.370 nan 0.000 0.509 334 P HA -0.109 nan 4.420 nan 0.000 0.237 334 P C 1.154 178.486 177.300 0.054 0.000 1.178 334 P CA 0.410 63.605 63.100 0.158 0.000 0.766 334 P CB 0.112 31.929 31.700 0.196 0.000 0.876 335 S N 1.333 117.052 115.700 0.032 0.000 2.382 335 S HA -0.144 4.326 4.470 0.000 0.000 0.228 335 S C 1.900 176.479 174.600 -0.035 0.000 1.027 335 S CA 1.013 59.213 58.200 -0.001 0.000 0.991 335 S CB -1.544 61.657 63.200 0.002 0.000 0.823 335 S HN 0.347 nan 8.310 nan 0.000 0.469 336 I N -0.133 120.401 120.570 -0.061 0.000 3.735 336 I HA 0.389 4.559 4.170 0.000 0.000 0.310 336 I C -0.493 175.524 176.117 -0.166 0.000 1.270 336 I CA -0.353 60.883 61.300 -0.107 0.000 1.207 336 I CB -0.038 37.891 38.000 -0.119 0.000 1.013 336 I HN 0.010 nan 8.210 nan 0.000 0.452 337 V N 3.511 123.334 119.914 -0.151 0.000 2.383 337 V HA 0.267 4.388 4.120 0.000 0.000 0.275 337 V C 0.052 176.105 176.094 -0.069 0.000 1.036 337 V CA -0.430 61.773 62.300 -0.163 0.000 0.889 337 V CB 0.477 32.220 31.823 -0.133 0.000 0.985 337 V HN 0.595 nan 8.190 nan 0.000 0.459 338 N N 2.911 121.578 118.700 -0.054 0.000 2.727 338 N HA -0.158 4.582 4.740 0.000 0.000 0.249 338 N C 0.977 176.478 175.510 -0.015 0.000 1.048 338 N CA 0.882 53.927 53.050 -0.009 0.000 0.714 338 N CB -1.333 37.158 38.487 0.007 0.000 0.959 338 N HN 0.445 nan 8.380 nan 0.000 0.544 339 V N -0.355 119.542 119.914 -0.028 0.000 2.511 339 V HA -0.268 3.852 4.120 0.000 0.000 0.257 339 V C 1.526 177.606 176.094 -0.023 0.000 1.088 339 V CA 2.043 64.323 62.300 -0.032 0.000 1.098 339 V CB -0.137 31.666 31.823 -0.035 0.000 0.674 339 V HN 0.546 nan 8.190 nan 0.000 0.470 340 N N -0.403 118.306 118.700 0.015 0.000 2.235 340 N HA 0.350 5.090 4.740 0.000 0.000 0.231 340 N C 0.431 176.003 175.510 0.104 0.000 1.177 340 N CA 0.934 53.995 53.050 0.019 0.000 0.874 340 N CB 1.221 39.726 38.487 0.031 0.000 1.097 340 N HN 0.551 nan 8.380 nan 0.000 0.518 341 G N -0.914 107.922 108.800 0.059 0.000 2.612 341 G HA2 0.141 4.101 3.960 0.000 0.000 0.686 341 G HA3 0.141 4.101 3.960 0.000 0.000 0.686 341 G C -0.394 174.543 174.900 0.062 0.000 1.274 341 G CA -0.582 44.551 45.100 0.055 0.000 0.849 341 G HN 0.380 nan 8.290 nan 0.000 0.595 342 G N -1.815 107.000 108.800 0.026 0.000 3.176 342 G HA2 0.828 4.788 3.960 0.000 0.000 0.272 342 G HA3 0.828 4.788 3.960 0.000 0.000 0.272 342 G C 1.061 175.966 174.900 0.007 0.000 1.349 342 G CA 0.909 46.024 45.100 0.025 0.000 0.953 342 G HN 2.017 nan 8.290 nan 0.000 0.559 343 A N -0.826 121.966 122.820 -0.048 0.000 2.168 343 A HA 0.170 4.490 4.320 0.000 0.000 0.215 343 A C 2.024 179.557 177.584 -0.085 0.000 1.152 343 A CA 0.761 52.730 52.037 -0.112 0.000 0.716 343 A CB -0.537 18.258 19.000 -0.342 0.000 0.794 343 A HN 0.485 nan 8.150 nan 0.000 0.465 344 I N -1.260 119.299 120.570 -0.018 0.000 2.617 344 I HA -0.115 4.055 4.170 0.000 0.000 0.256 344 I C 2.499 178.717 176.117 0.168 0.000 1.167 344 I CA 1.076 62.403 61.300 0.045 0.000 1.469 344 I CB -0.224 37.825 38.000 0.082 0.000 1.098 344 I HN 0.338 nan 8.210 nan 0.000 0.436 345 A N 0.651 123.549 122.820 0.130 0.000 2.013 345 A HA 0.240 4.561 4.320 0.000 0.000 0.204 345 A C 2.032 179.762 177.584 0.244 0.000 1.262 345 A CA 0.178 52.305 52.037 0.149 0.000 0.800 345 A CB -0.237 18.794 19.000 0.053 0.000 0.909 345 A HN 0.259 nan 8.150 nan 0.000 0.472 346 I N -0.156 120.495 120.570 0.136 0.000 3.251 346 I HA 0.215 4.385 4.170 0.000 0.000 0.277 346 I C 1.360 177.492 176.117 0.025 0.000 1.268 346 I CA 0.947 62.289 61.300 0.070 0.000 1.449 346 I CB -0.256 37.724 38.000 -0.034 0.000 1.083 346 I HN 0.482 nan 8.210 nan 0.000 0.464 347 G N 2.176 110.950 108.800 -0.045 0.000 2.760 347 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 347 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 347 G C -0.776 173.990 174.900 -0.222 0.000 1.359 347 G CA -0.191 44.662 45.100 -0.412 0.000 0.861 347 G HN 0.571 nan 8.290 nan 0.000 0.541 348 N N -0.351 118.214 118.700 -0.225 0.000 2.405 348 N HA 0.793 5.534 4.740 0.000 0.000 0.274 348 N C -3.568 171.907 175.510 -0.058 0.000 1.170 348 N CA -1.902 51.103 53.050 -0.074 0.000 0.848 348 N CB 2.881 41.386 38.487 0.030 0.000 1.629 348 N HN 0.461 nan 8.380 nan 0.000 0.481 349 P HA 0.362 nan 4.420 nan 0.000 0.291 349 P C 1.014 178.299 177.300 -0.026 0.000 1.523 349 P CA -0.670 62.410 63.100 -0.033 0.000 1.206 349 P CB 1.552 33.235 31.700 -0.028 0.000 1.060 350 I N 1.039 121.595 120.570 -0.023 0.000 2.094 350 I HA -0.294 3.876 4.170 0.000 0.000 0.236 350 I C 1.922 178.013 176.117 -0.043 0.000 1.016 350 I CA 2.550 63.835 61.300 -0.025 0.000 1.294 350 I CB -1.780 36.211 38.000 -0.016 0.000 1.006 350 I HN 0.342 nan 8.210 nan 0.000 0.397 351 G N 0.241 109.019 108.800 -0.037 0.000 2.545 351 G HA2 -0.267 3.694 3.960 0.000 0.000 0.222 351 G HA3 -0.267 3.694 3.960 0.000 0.000 0.222 351 G C 1.655 176.519 174.900 -0.059 0.000 1.126 351 G CA 1.659 46.731 45.100 -0.046 0.000 0.754 351 G HN 0.771 nan 8.290 nan 0.000 0.583 352 A N -0.484 122.303 122.820 -0.055 0.000 2.014 352 A HA 0.373 4.693 4.320 0.000 0.000 0.210 352 A C 2.495 180.048 177.584 -0.051 0.000 1.188 352 A CA 1.408 53.411 52.037 -0.056 0.000 0.731 352 A CB -0.335 18.633 19.000 -0.053 0.000 0.858 352 A HN 0.243 nan 8.150 nan 0.000 0.464 353 S N 0.101 115.773 115.700 -0.047 0.000 2.426 353 S HA -0.297 4.174 4.470 0.000 0.000 0.253 353 S C 1.995 176.552 174.600 -0.071 0.000 1.104 353 S CA 1.984 60.160 58.200 -0.040 0.000 1.158 353 S CB -0.821 62.321 63.200 -0.096 0.000 1.043 353 S HN 0.835 nan 8.310 nan 0.000 0.443 354 G N 0.122 108.858 108.800 -0.107 0.000 2.432 354 G HA2 0.017 3.977 3.960 0.000 0.000 0.219 354 G HA3 0.017 3.977 3.960 0.000 0.000 0.219 354 G C 1.372 176.247 174.900 -0.043 0.000 1.135 354 G CA 1.022 46.068 45.100 -0.090 0.000 0.767 354 G HN 0.663 nan 8.290 nan 0.000 0.550 355 A N -0.222 122.574 122.820 -0.041 0.000 2.095 355 A HA 0.270 4.590 4.320 0.000 0.000 0.212 355 A C 2.291 179.875 177.584 0.001 0.000 1.162 355 A CA 0.888 52.910 52.037 -0.024 0.000 0.753 355 A CB -0.226 18.752 19.000 -0.038 0.000 0.840 355 A HN 0.188 nan 8.150 nan 0.000 0.468 356 R N 1.055 121.553 120.500 -0.004 0.000 2.083 356 R HA -0.151 4.189 4.340 0.000 0.000 0.237 356 R C 1.979 178.297 176.300 0.030 0.000 1.137 356 R CA 2.109 58.212 56.100 0.005 0.000 0.951 356 R CB -0.692 29.603 30.300 -0.007 0.000 0.851 356 R HN 0.742 nan 8.270 nan 0.000 0.434 357 I N -1.802 118.793 120.570 0.042 0.000 2.546 357 I HA -0.141 4.029 4.170 0.000 0.000 0.255 357 I C 2.222 178.376 176.117 0.061 0.000 1.163 357 I CA 0.964 62.303 61.300 0.065 0.000 1.457 357 I CB -0.261 37.793 38.000 0.090 0.000 1.092 357 I HN 0.075 nan 8.210 nan 0.000 0.434 358 L N 1.420 122.668 121.223 0.043 0.000 2.017 358 L HA -0.193 4.147 4.340 0.000 0.000 0.208 358 L C 2.495 179.399 176.870 0.057 0.000 1.073 358 L CA 1.745 56.606 54.840 0.035 0.000 0.745 358 L CB -0.652 41.413 42.059 0.010 0.000 0.894 358 L HN 0.416 nan 8.230 nan 0.000 0.432 359 N N -0.822 117.930 118.700 0.087 0.000 2.036 359 N HA -0.206 4.534 4.740 0.000 0.000 0.195 359 N C 1.541 177.213 175.510 0.271 0.000 1.037 359 N CA 2.229 55.392 53.050 0.189 0.000 0.855 359 N CB -0.207 38.404 38.487 0.207 0.000 1.033 359 N HN 0.380 nan 8.380 nan 0.000 0.423 360 T N 2.454 117.125 114.554 0.194 0.000 2.803 360 T HA -0.098 4.252 4.350 0.000 0.000 0.269 360 T C 1.925 176.732 174.700 0.177 0.000 1.052 360 T CA 0.512 62.739 62.100 0.213 0.000 1.136 360 T CB -0.106 68.859 68.868 0.161 0.000 0.864 360 T HN 0.204 nan 8.240 nan 0.000 0.467 361 L N 0.421 121.711 121.223 0.112 0.000 2.044 361 L HA 0.036 4.377 4.340 0.000 0.000 0.205 361 L C 2.302 179.200 176.870 0.047 0.000 1.075 361 L CA 1.429 56.309 54.840 0.067 0.000 0.747 361 L CB -0.384 41.700 42.059 0.043 0.000 0.903 361 L HN 0.314 nan 8.230 nan 0.000 0.435 362 L N -1.361 119.865 121.223 0.005 0.000 2.083 362 L HA -0.240 4.101 4.340 0.000 0.000 0.209 362 L C 2.392 179.178 176.870 -0.140 0.000 1.083 362 L CA 1.210 55.981 54.840 -0.115 0.000 0.752 362 L CB -0.507 41.400 42.059 -0.255 0.000 0.899 362 L HN 0.155 nan 8.230 nan 0.000 0.433 363 F N -0.042 119.932 119.950 0.039 0.000 2.335 363 F HA -0.090 4.437 4.527 0.000 0.000 0.296 363 F C 2.592 178.412 175.800 0.032 0.000 1.091 363 F CA 0.997 59.021 58.000 0.041 0.000 1.399 363 F CB -0.117 38.919 39.000 0.061 0.000 1.067 363 F HN 0.019 nan 8.300 nan 0.000 0.520 364 E N 0.120 120.441 120.200 0.202 0.000 2.158 364 E HA -0.119 4.231 4.350 0.000 0.000 0.191 364 E C 2.147 178.782 176.600 0.058 0.000 0.982 364 E CA 1.069 57.535 56.400 0.109 0.000 0.823 364 E CB -0.244 29.506 29.700 0.083 0.000 0.766 364 E HN 0.291 nan 8.360 nan 0.000 0.468 365 M N 0.160 119.785 119.600 0.041 0.000 2.149 365 M HA -0.191 4.289 4.480 0.000 0.000 0.261 365 M C 2.333 178.641 176.300 0.012 0.000 1.064 365 M CA 1.658 56.965 55.300 0.011 0.000 1.102 365 M CB -0.219 32.381 32.600 -0.001 0.000 1.369 365 M HN 0.042 nan 8.290 nan 0.000 0.408 366 K N 0.821 121.235 120.400 0.024 0.000 1.991 366 K HA -0.172 4.149 4.320 0.000 0.000 0.207 366 K C 2.110 178.736 176.600 0.044 0.000 1.045 366 K CA 1.493 57.797 56.287 0.027 0.000 0.937 366 K CB -0.085 32.434 32.500 0.032 0.000 0.720 366 K HN 0.337 nan 8.250 nan 0.000 0.438 367 R N 1.100 121.642 120.500 0.070 0.000 2.073 367 R HA -0.168 4.173 4.340 0.000 0.000 0.234 367 R C 2.032 178.346 176.300 0.024 0.000 1.134 367 R CA 1.934 58.065 56.100 0.052 0.000 0.952 367 R CB -0.626 29.709 30.300 0.058 0.000 0.850 367 R HN 0.186 nan 8.270 nan 0.000 0.433 368 R N 0.404 120.914 120.500 0.016 0.000 2.335 368 R HA 0.217 4.558 4.340 0.000 0.000 0.223 368 R C 0.712 177.009 176.300 -0.005 0.000 0.940 368 R CA 0.523 56.623 56.100 0.000 0.000 1.086 368 R CB -0.079 30.216 30.300 -0.008 0.000 1.073 368 R HN 0.431 nan 8.270 nan 0.000 0.504 369 G N 0.236 109.036 108.800 0.000 0.000 2.203 369 G HA2 -0.376 3.584 3.960 0.000 0.000 0.263 369 G HA3 -0.376 3.584 3.960 0.000 0.000 0.263 369 G C 0.334 175.225 174.900 -0.015 0.000 1.012 369 G CA 0.210 45.307 45.100 -0.005 0.000 0.749 369 G HN 0.745 nan 8.290 nan 0.000 0.512 370 A N -0.378 122.431 122.820 -0.018 0.000 2.520 370 A HA 0.582 4.902 4.320 0.000 0.000 0.245 370 A C 1.418 178.982 177.584 -0.033 0.000 1.072 370 A CA 1.026 53.042 52.037 -0.034 0.000 0.761 370 A CB 0.154 19.132 19.000 -0.037 0.000 1.004 370 A HN 1.117 nan 8.150 nan 0.000 0.499 371 R N 1.167 121.635 120.500 -0.053 0.000 2.265 371 R HA 0.213 4.554 4.340 0.000 0.000 0.194 371 R C -0.161 176.098 176.300 -0.068 0.000 0.931 371 R CA 0.604 56.677 56.100 -0.045 0.000 1.032 371 R CB 0.039 30.315 30.300 -0.041 0.000 0.980 371 R HN 0.543 nan 8.270 nan 0.000 0.497 372 K N 0.250 120.559 120.400 -0.151 0.000 2.427 372 K HA 0.607 4.927 4.320 0.000 0.000 0.252 372 K C -0.836 175.699 176.600 -0.109 0.000 0.931 372 K CA -0.739 55.414 56.287 -0.222 0.000 0.793 372 K CB 2.376 34.392 32.500 -0.807 0.000 1.211 372 K HN 0.187 nan 8.250 nan 0.000 0.426 373 G N 1.356 110.189 108.800 0.056 0.000 2.730 373 G HA2 0.809 4.769 3.960 0.000 0.000 0.289 373 G HA3 0.809 4.769 3.960 0.000 0.000 0.289 373 G C -1.871 173.119 174.900 0.151 0.000 1.341 373 G CA -0.736 44.400 45.100 0.061 0.000 0.932 373 G HN 0.476 nan 8.290 nan 0.000 0.481 374 L N -0.181 121.089 121.223 0.078 0.000 2.526 374 L HA 0.756 5.096 4.340 0.000 0.000 0.263 374 L C -0.597 176.311 176.870 0.063 0.000 0.943 374 L CA -0.812 54.094 54.840 0.109 0.000 0.859 374 L CB 1.968 44.104 42.059 0.127 0.000 1.313 374 L HN 0.857 nan 8.230 nan 0.000 0.406 375 A N 2.636 125.511 122.820 0.093 0.000 2.318 375 A HA 0.812 5.132 4.320 0.000 0.000 0.324 375 A C -0.614 177.037 177.584 0.110 0.000 1.170 375 A CA -0.388 51.698 52.037 0.082 0.000 0.810 375 A CB 1.687 20.729 19.000 0.070 0.000 1.198 375 A HN 0.607 nan 8.150 nan 0.000 0.484 376 T N 2.069 116.694 114.554 0.118 0.000 3.041 376 T HA 0.600 4.951 4.350 0.000 0.000 0.321 376 T C -1.755 173.027 174.700 0.135 0.000 1.184 376 T CA -0.313 61.872 62.100 0.141 0.000 1.050 376 T CB 0.303 69.292 68.868 0.202 0.000 1.159 376 T HN 0.599 nan 8.240 nan 0.000 0.469 377 L N 3.959 125.239 121.223 0.095 0.000 2.445 377 L HA 0.658 4.999 4.340 0.000 0.000 0.262 377 L C 0.365 177.276 176.870 0.069 0.000 0.974 377 L CA -0.980 53.898 54.840 0.063 0.000 0.822 377 L CB 1.559 43.529 42.059 -0.148 0.000 1.339 377 L HN 0.902 nan 8.230 nan 0.000 0.409 378 C N 1.442 120.811 119.300 0.114 0.000 2.593 378 C HA 0.754 5.214 4.460 0.000 0.000 0.409 378 C C 0.209 175.248 174.990 0.083 0.000 1.304 378 C CA -0.789 58.291 59.018 0.103 0.000 2.007 378 C CB -0.751 27.066 27.740 0.127 0.000 2.614 378 C HN 0.657 nan 8.230 nan 0.000 0.585 379 I N 3.684 124.298 120.570 0.073 0.000 2.406 379 I HA 0.466 4.636 4.170 0.000 0.000 0.290 379 I C 1.172 177.340 176.117 0.085 0.000 0.999 379 I CA -0.157 61.183 61.300 0.066 0.000 1.124 379 I CB 1.420 39.456 38.000 0.059 0.000 1.289 379 I HN 1.018 nan 8.210 nan 0.000 0.441 380 G N 3.001 111.855 108.800 0.091 0.000 2.491 380 G HA2 0.396 4.356 3.960 0.000 0.000 0.238 380 G HA3 0.396 4.356 3.960 0.000 0.000 0.238 380 G C 0.931 175.907 174.900 0.127 0.000 1.277 380 G CA 0.577 45.742 45.100 0.108 0.000 0.851 380 G HN 1.111 nan 8.290 nan 0.000 0.573 381 G N -0.216 108.688 108.800 0.173 0.000 2.258 381 G HA2 0.259 4.219 3.960 0.000 0.000 0.233 381 G HA3 0.259 4.219 3.960 0.000 0.000 0.233 381 G C 1.142 176.129 174.900 0.144 0.000 1.006 381 G CA 0.888 46.134 45.100 0.244 0.000 0.620 381 G HN 2.765 nan 8.290 nan 0.000 0.511 382 G N -0.611 108.250 108.800 0.101 0.000 2.953 382 G HA2 0.257 4.218 3.960 0.000 0.000 0.203 382 G HA3 0.257 4.218 3.960 0.000 0.000 0.203 382 G C -0.240 174.692 174.900 0.052 0.000 1.094 382 G CA 0.671 45.807 45.100 0.060 0.000 1.016 382 G HN 1.125 nan 8.290 nan 0.000 0.535 383 M N -0.940 118.697 119.600 0.062 0.000 3.079 383 M HA 0.795 5.275 4.480 0.000 0.000 0.277 383 M C 0.156 176.493 176.300 0.062 0.000 1.317 383 M CA -0.330 55.006 55.300 0.059 0.000 0.793 383 M CB 2.505 35.146 32.600 0.067 0.000 1.690 383 M HN 1.058 nan 8.290 nan 0.000 0.451 384 G N 0.193 109.032 108.800 0.065 0.000 2.691 384 G HA2 0.548 4.508 3.960 0.000 0.000 0.298 384 G HA3 0.548 4.508 3.960 0.000 0.000 0.298 384 G C -2.551 172.401 174.900 0.085 0.000 1.471 384 G CA -0.466 44.676 45.100 0.070 0.000 0.912 384 G HN 0.600 nan 8.290 nan 0.000 0.553 385 V N 0.830 120.801 119.914 0.096 0.000 2.638 385 V HA 0.915 5.035 4.120 0.000 0.000 0.306 385 V C -0.408 175.768 176.094 0.136 0.000 1.052 385 V CA 0.043 62.424 62.300 0.136 0.000 0.885 385 V CB 1.437 33.350 31.823 0.151 0.000 0.999 385 V HN 1.928 nan 8.190 nan 0.000 0.424 386 A N 7.487 130.404 122.820 0.162 0.000 2.414 386 A HA 0.939 5.259 4.320 0.000 0.000 0.306 386 A C -0.883 176.818 177.584 0.196 0.000 1.054 386 A CA -0.649 51.484 52.037 0.159 0.000 0.724 386 A CB 1.902 20.991 19.000 0.148 0.000 1.267 386 A HN 1.313 nan 8.150 nan 0.000 0.418 387 M N 1.935 121.640 119.600 0.177 0.000 2.518 387 M HA 0.622 5.102 4.480 0.000 0.000 0.300 387 M C -1.830 174.558 176.300 0.147 0.000 1.175 387 M CA -0.316 55.097 55.300 0.188 0.000 0.890 387 M CB 1.826 34.521 32.600 0.158 0.000 1.710 387 M HN 0.634 nan 8.290 nan 0.000 0.453 388 C N 4.930 124.304 119.300 0.123 0.000 2.329 388 C HA 0.742 5.203 4.460 0.000 0.000 0.329 388 C C -0.533 174.526 174.990 0.114 0.000 1.275 388 C CA -0.681 58.414 59.018 0.129 0.000 1.726 388 C CB 0.753 28.476 27.740 -0.028 0.000 2.291 388 C HN 0.659 nan 8.230 nan 0.000 0.514 389 I N 3.057 123.754 120.570 0.212 0.000 2.608 389 I HA 0.542 4.713 4.170 0.000 0.000 0.295 389 I C -0.165 176.135 176.117 0.304 0.000 1.049 389 I CA -0.329 61.076 61.300 0.176 0.000 1.063 389 I CB 1.661 39.722 38.000 0.102 0.000 1.248 389 I HN 0.701 nan 8.210 nan 0.000 0.424 390 E N 3.474 123.824 120.200 0.249 0.000 2.275 390 E HA 0.444 4.794 4.350 0.000 0.000 0.270 390 E C -0.899 175.779 176.600 0.130 0.000 0.882 390 E CA -0.394 56.169 56.400 0.273 0.000 0.758 390 E CB 2.051 31.995 29.700 0.408 0.000 1.195 390 E HN 0.687 nan 8.360 nan 0.000 0.419 391 S N 4.030 119.779 115.700 0.082 0.000 2.617 391 S HA 0.367 4.837 4.470 0.000 0.000 0.269 391 S C 0.488 175.112 174.600 0.040 0.000 1.292 391 S CA -0.898 57.325 58.200 0.040 0.000 1.010 391 S CB 0.780 63.990 63.200 0.017 0.000 0.944 391 S HN 0.427 nan 8.310 nan 0.000 0.536 392 L N 0.000 121.237 121.223 0.023 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.854 54.840 0.023 0.000 0.813 392 L CB 0.000 42.067 42.059 0.014 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502