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 1dlv_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.612 174.600 0.020 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.215 63.200 0.025 0.000 0.593 5 I N 3.590 124.172 120.570 0.021 0.000 2.406 5 I HA 0.593 4.783 4.170 0.034 0.000 0.290 5 I C -0.049 176.075 176.117 0.011 0.000 0.999 5 I CA -0.681 60.627 61.300 0.014 0.000 1.124 5 I CB 0.738 38.744 38.000 0.010 0.000 1.289 5 I HN 0.512 nan 8.210 nan 0.000 0.441 6 V N 4.151 124.068 119.914 0.005 0.000 3.019 6 V HA 0.660 4.800 4.120 0.034 0.000 0.317 6 V C -0.219 175.868 176.094 -0.010 0.000 1.094 6 V CA -0.934 61.367 62.300 0.001 0.000 1.000 6 V CB 2.617 34.441 31.823 0.002 0.000 1.060 6 V HN 0.466 nan 8.190 nan 0.000 0.443 7 I N 2.343 122.902 120.570 -0.018 0.000 2.306 7 I HA 0.501 4.691 4.170 0.034 0.000 0.288 7 I C 1.332 177.427 176.117 -0.037 0.000 1.036 7 I CA -0.112 61.169 61.300 -0.032 0.000 1.221 7 I CB 1.513 39.485 38.000 -0.045 0.000 1.385 7 I HN 0.909 nan 8.210 nan 0.000 0.472 8 A N 4.793 127.598 122.820 -0.025 0.000 1.897 8 A HA 0.043 4.383 4.320 0.034 0.000 0.215 8 A C 0.965 178.535 177.584 -0.023 0.000 1.181 8 A CA 1.353 53.379 52.037 -0.019 0.000 0.620 8 A CB -0.064 18.932 19.000 -0.006 0.000 0.821 8 A HN 0.701 nan 8.150 nan 0.000 0.443 9 S N -3.665 112.024 115.700 -0.020 0.000 2.615 9 S HA 0.770 5.260 4.470 0.034 0.000 0.269 9 S C -0.704 173.902 174.600 0.011 0.000 1.161 9 S CA -0.149 58.050 58.200 -0.003 0.000 0.817 9 S CB 1.158 64.386 63.200 0.046 0.000 1.131 9 S HN 1.702 nan 8.310 nan 0.000 0.467 10 A N 0.022 122.894 122.820 0.085 0.000 2.609 10 A HA 1.055 5.395 4.320 0.034 0.000 0.291 10 A C -0.801 176.959 177.584 0.293 0.000 1.096 10 A CA -0.507 51.611 52.037 0.134 0.000 0.684 10 A CB 0.929 19.979 19.000 0.082 0.000 1.282 10 A HN 2.436 nan 8.150 nan 0.000 0.412 11 A N 0.365 123.307 122.820 0.204 0.000 2.599 11 A HA 0.865 5.205 4.320 0.034 0.000 0.294 11 A C -0.791 176.852 177.584 0.097 0.000 1.055 11 A CA -0.130 52.002 52.037 0.158 0.000 0.683 11 A CB 1.210 20.270 19.000 0.100 0.000 1.278 11 A HN 1.933 nan 8.150 nan 0.000 0.412 12 R N -0.311 120.229 120.500 0.067 0.000 2.739 12 R HA 0.802 5.162 4.340 0.034 0.000 0.271 12 R C -0.505 175.816 176.300 0.035 0.000 1.010 12 R CA -0.063 56.063 56.100 0.043 0.000 0.897 12 R CB 1.292 31.620 30.300 0.046 0.000 1.236 12 R HN 0.940 nan 8.270 nan 0.000 0.466 13 T N -0.802 113.765 114.554 0.022 0.000 2.874 13 T HA 0.623 4.994 4.350 0.034 0.000 0.281 13 T C 0.743 175.497 174.700 0.090 0.000 0.994 13 T CA -0.461 61.675 62.100 0.060 0.000 1.015 13 T CB 1.256 70.113 68.868 -0.018 0.000 1.028 13 T HN 0.774 nan 8.240 nan 0.000 0.523 14 A N 1.035 123.948 122.820 0.155 0.000 2.466 14 A HA 0.500 4.840 4.320 0.034 0.000 0.238 14 A C 0.260 177.943 177.584 0.165 0.000 1.074 14 A CA -0.650 51.451 52.037 0.105 0.000 0.774 14 A CB -0.136 18.926 19.000 0.104 0.000 1.015 14 A HN 0.816 nan 8.150 nan 0.000 0.498 15 V N 2.024 121.973 119.914 0.059 0.000 2.406 15 V HA 0.478 4.618 4.120 0.034 0.000 0.272 15 V C 1.131 177.226 176.094 0.001 0.000 1.043 15 V CA 0.193 62.531 62.300 0.064 0.000 0.915 15 V CB 0.904 32.730 31.823 0.005 0.000 0.988 15 V HN 1.104 nan 8.190 nan 0.000 0.466 16 G N 3.526 112.330 108.800 0.008 0.000 2.420 16 G HA2 0.428 4.408 3.960 0.034 0.000 0.284 16 G HA3 0.428 4.408 3.960 0.034 0.000 0.284 16 G C 0.021 174.861 174.900 -0.099 0.000 1.177 16 G CA -0.282 44.694 45.100 -0.207 0.000 0.841 16 G HN 0.652 nan 8.290 nan 0.000 0.527 17 S N 0.032 115.677 115.700 -0.091 0.000 2.592 17 S HA 0.248 4.739 4.470 0.034 0.000 0.271 17 S C -0.076 174.539 174.600 0.025 0.000 1.326 17 S CA -0.428 57.753 58.200 -0.033 0.000 1.024 17 S CB 0.803 64.059 63.200 0.094 0.000 0.921 17 S HN 0.433 nan 8.310 nan 0.000 0.527 18 F N 3.659 123.540 119.950 -0.114 0.000 2.593 18 F HA -0.020 4.527 4.527 0.032 0.000 0.393 18 F C 1.049 176.834 175.800 -0.025 0.000 1.037 18 F CA -0.063 57.898 58.000 -0.065 0.000 1.195 18 F CB -0.748 38.217 39.000 -0.058 0.000 1.034 18 F HN 0.626 nan 8.300 nan 0.000 0.552 19 N N 2.739 121.196 118.700 -0.405 0.000 2.708 19 N HA -0.206 4.554 4.740 0.034 0.000 0.249 19 N C 0.403 175.826 175.510 -0.145 0.000 1.097 19 N CA 0.937 53.792 53.050 -0.326 0.000 0.710 19 N CB -1.351 36.861 38.487 -0.459 0.000 1.032 19 N HN 0.803 nan 8.380 nan 0.000 0.551 20 G N -0.283 108.460 108.800 -0.095 0.000 3.365 20 G HA2 0.579 4.560 3.960 0.034 0.000 0.185 20 G HA3 0.579 4.560 3.960 0.034 0.000 0.185 20 G C 1.138 175.968 174.900 -0.117 0.000 1.565 20 G CA 0.443 45.489 45.100 -0.089 0.000 0.984 20 G HN 0.280 nan 8.290 nan 0.000 0.604 21 A N -0.640 122.041 122.820 -0.231 0.000 1.948 21 A HA 0.065 4.405 4.320 0.034 0.000 0.220 21 A C 1.515 179.029 177.584 -0.117 0.000 1.177 21 A CA 1.551 53.416 52.037 -0.285 0.000 0.636 21 A CB -0.478 18.163 19.000 -0.599 0.000 0.815 21 A HN 0.343 nan 8.150 nan 0.000 0.449 22 F N -0.984 118.953 119.950 -0.022 0.000 2.708 22 F HA 0.505 5.054 4.527 0.038 0.000 0.300 22 F C 1.966 177.728 175.800 -0.064 0.000 1.118 22 F CA -0.926 57.042 58.000 -0.053 0.000 1.307 22 F CB -1.042 37.883 39.000 -0.125 0.000 0.986 22 F HN 0.220 nan 8.300 nan 0.000 0.522 23 A N 0.518 123.380 122.820 0.071 0.000 1.958 23 A HA -0.233 4.107 4.320 0.034 0.000 0.221 23 A C 1.825 179.412 177.584 0.005 0.000 1.178 23 A CA 2.025 54.057 52.037 -0.009 0.000 0.642 23 A CB -0.384 18.584 19.000 -0.054 0.000 0.816 23 A HN 0.380 nan 8.150 nan 0.000 0.453 24 N N -0.729 117.993 118.700 0.038 0.000 2.291 24 N HA 0.086 4.846 4.740 0.034 0.000 0.244 24 N C -0.955 174.570 175.510 0.025 0.000 1.216 24 N CA 0.123 53.188 53.050 0.024 0.000 0.879 24 N CB 0.835 39.337 38.487 0.024 0.000 1.167 24 N HN 0.224 nan 8.380 nan 0.000 0.515 25 T N 2.496 117.060 114.554 0.017 0.000 2.743 25 T HA 0.330 4.700 4.350 0.034 0.000 0.292 25 T C -2.539 172.079 174.700 -0.136 0.000 0.972 25 T CA -1.287 60.778 62.100 -0.058 0.000 0.967 25 T CB 1.920 70.719 68.868 -0.114 0.000 0.926 25 T HN -0.050 nan 8.240 nan 0.000 0.459 26 P HA 0.124 nan 4.420 nan 0.000 0.265 26 P C 0.643 177.771 177.300 -0.287 0.000 1.193 26 P CA -0.125 62.874 63.100 -0.168 0.000 0.765 26 P CB 0.474 32.061 31.700 -0.187 0.000 0.823 27 A N 4.329 127.038 122.820 -0.184 0.000 1.917 27 A HA -0.270 4.070 4.320 0.034 0.000 0.219 27 A C 1.975 179.436 177.584 -0.206 0.000 1.182 27 A CA 1.989 53.910 52.037 -0.194 0.000 0.633 27 A CB -1.694 17.251 19.000 -0.091 0.000 0.819 27 A HN 0.808 nan 8.150 nan 0.000 0.448 28 H N -0.638 118.379 119.070 -0.088 0.000 2.422 28 H HA -0.118 4.457 4.556 0.031 0.000 0.298 28 H C 1.538 176.830 175.328 -0.060 0.000 1.098 28 H CA 1.584 57.593 56.048 -0.065 0.000 1.315 28 H CB -0.501 29.239 29.762 -0.036 0.000 1.382 28 H HN 0.653 nan 8.280 nan 0.000 0.523 29 E N 0.956 120.790 120.200 -0.610 0.000 2.077 29 E HA -0.066 4.304 4.350 0.034 0.000 0.193 29 E C 2.689 179.191 176.600 -0.164 0.000 0.989 29 E CA 1.210 57.440 56.400 -0.282 0.000 0.800 29 E CB 0.041 29.652 29.700 -0.148 0.000 0.746 29 E HN 0.423 nan 8.360 nan 0.000 0.452 30 L N 0.213 121.167 121.223 -0.449 0.000 2.056 30 L HA -0.068 4.292 4.340 0.034 0.000 0.207 30 L C 2.611 179.348 176.870 -0.221 0.000 1.078 30 L CA 1.144 55.645 54.840 -0.564 0.000 0.749 30 L CB -0.760 40.845 42.059 -0.757 0.000 0.901 30 L HN 0.230 nan 8.230 nan 0.000 0.433 31 G N -0.100 108.604 108.800 -0.159 0.000 2.440 31 G HA2 -0.267 3.714 3.960 0.034 0.000 0.218 31 G HA3 -0.267 3.714 3.960 0.034 0.000 0.218 31 G C 1.793 176.680 174.900 -0.022 0.000 1.154 31 G CA 0.918 45.973 45.100 -0.074 0.000 0.767 31 G HN 0.460 nan 8.290 nan 0.000 0.552 32 A N 0.335 123.158 122.820 0.005 0.000 1.865 32 A HA -0.055 4.285 4.320 0.034 0.000 0.217 32 A C 2.534 180.145 177.584 0.046 0.000 1.191 32 A CA 2.558 54.620 52.037 0.040 0.000 0.623 32 A CB -1.142 17.898 19.000 0.067 0.000 0.826 32 A HN 0.293 nan 8.150 nan 0.000 0.444 33 T N -0.432 114.171 114.554 0.082 0.000 2.720 33 T HA -0.135 4.235 4.350 0.034 0.000 0.268 33 T C 1.849 176.584 174.700 0.059 0.000 1.037 33 T CA 1.647 63.805 62.100 0.097 0.000 1.144 33 T CB -0.404 68.600 68.868 0.228 0.000 0.864 33 T HN 0.148 nan 8.240 nan 0.000 0.444 34 V N 1.056 120.991 119.914 0.034 0.000 2.379 34 V HA -0.087 4.054 4.120 0.034 0.000 0.245 34 V C 2.354 178.459 176.094 0.018 0.000 1.044 34 V CA 1.251 63.564 62.300 0.022 0.000 1.036 34 V CB -0.539 31.282 31.823 -0.003 0.000 0.664 34 V HN 0.482 nan 8.190 nan 0.000 0.453 35 I N 0.034 120.609 120.570 0.009 0.000 2.151 35 I HA -0.293 3.898 4.170 0.034 0.000 0.243 35 I C 2.557 178.683 176.117 0.016 0.000 1.080 35 I CA 1.890 63.194 61.300 0.007 0.000 1.339 35 I CB -0.458 37.543 38.000 0.002 0.000 1.039 35 I HN 0.252 nan 8.210 nan 0.000 0.409 36 S N 0.436 116.149 115.700 0.022 0.000 2.383 36 S HA -0.125 4.365 4.470 0.034 0.000 0.227 36 S C 2.235 176.850 174.600 0.026 0.000 1.026 36 S CA 1.213 59.426 58.200 0.022 0.000 0.981 36 S CB -0.338 62.875 63.200 0.021 0.000 0.818 36 S HN 0.553 nan 8.310 nan 0.000 0.472 37 A N 1.556 124.396 122.820 0.032 0.000 1.877 37 A HA -0.070 4.270 4.320 0.034 0.000 0.216 37 A C 2.458 180.069 177.584 0.046 0.000 1.186 37 A CA 1.749 53.810 52.037 0.039 0.000 0.620 37 A CB -1.121 17.907 19.000 0.046 0.000 0.822 37 A HN 0.563 nan 8.150 nan 0.000 0.443 38 V N -2.351 117.590 119.914 0.044 0.000 2.490 38 V HA -0.162 3.978 4.120 0.034 0.000 0.250 38 V C 2.136 178.251 176.094 0.035 0.000 1.061 38 V CA 1.912 64.240 62.300 0.047 0.000 1.064 38 V CB -0.832 31.014 31.823 0.038 0.000 0.670 38 V HN 0.256 nan 8.190 nan 0.000 0.461 39 L N 0.501 121.740 121.223 0.026 0.000 2.005 39 L HA -0.037 4.323 4.340 0.034 0.000 0.207 39 L C 2.771 179.655 176.870 0.023 0.000 1.072 39 L CA 2.250 57.102 54.840 0.020 0.000 0.744 39 L CB -1.471 40.597 42.059 0.016 0.000 0.895 39 L HN 0.477 nan 8.230 nan 0.000 0.433 40 E N -0.106 120.109 120.200 0.025 0.000 2.058 40 E HA -0.255 4.115 4.350 0.034 0.000 0.194 40 E C 2.363 178.983 176.600 0.033 0.000 0.997 40 E CA 1.344 57.759 56.400 0.025 0.000 0.801 40 E CB 0.044 29.760 29.700 0.026 0.000 0.746 40 E HN 0.340 nan 8.360 nan 0.000 0.450 41 R N -0.363 120.164 120.500 0.045 0.000 2.120 41 R HA -0.067 4.293 4.340 0.034 0.000 0.234 41 R C 2.034 178.363 176.300 0.049 0.000 1.123 41 R CA 1.257 57.393 56.100 0.060 0.000 0.975 41 R CB -0.121 30.235 30.300 0.093 0.000 0.866 41 R HN 0.100 nan 8.270 nan 0.000 0.446 42 A N -0.692 122.150 122.820 0.037 0.000 2.308 42 A HA 0.295 4.635 4.320 0.034 0.000 0.217 42 A C 1.258 178.855 177.584 0.021 0.000 1.216 42 A CA 0.503 52.556 52.037 0.026 0.000 0.864 42 A CB 0.107 19.119 19.000 0.020 0.000 0.902 42 A HN 0.376 nan 8.150 nan 0.000 0.499 43 G N -1.052 107.761 108.800 0.021 0.000 2.160 43 G HA2 -0.186 3.794 3.960 0.034 0.000 0.251 43 G HA3 -0.186 3.794 3.960 0.034 0.000 0.251 43 G C 0.074 174.982 174.900 0.014 0.000 1.008 43 G CA 0.314 45.424 45.100 0.017 0.000 0.724 43 G HN 0.805 nan 8.290 nan 0.000 0.514 44 V N 0.557 120.479 119.914 0.014 0.000 2.427 44 V HA 0.780 4.920 4.120 0.034 0.000 0.286 44 V C 0.801 176.902 176.094 0.011 0.000 1.034 44 V CA -0.311 61.996 62.300 0.012 0.000 0.893 44 V CB 1.618 33.447 31.823 0.011 0.000 0.982 44 V HN 1.029 nan 8.190 nan 0.000 0.452 45 A N 3.568 126.394 122.820 0.010 0.000 2.327 45 A HA 0.697 5.037 4.320 0.034 0.000 0.283 45 A C 1.380 178.970 177.584 0.009 0.000 1.127 45 A CA 0.232 52.275 52.037 0.009 0.000 0.810 45 A CB 0.929 19.934 19.000 0.009 0.000 1.066 45 A HN 1.276 nan 8.150 nan 0.000 0.492 46 A N 2.401 125.227 122.820 0.009 0.000 1.940 46 A HA 0.024 4.364 4.320 0.034 0.000 0.219 46 A C 2.142 179.732 177.584 0.009 0.000 1.176 46 A CA 2.205 54.247 52.037 0.009 0.000 0.631 46 A CB -1.146 17.860 19.000 0.010 0.000 0.814 46 A HN 1.511 nan 8.150 nan 0.000 0.446 47 G N -0.432 108.373 108.800 0.009 0.000 2.501 47 G HA2 -0.166 3.814 3.960 0.034 0.000 0.220 47 G HA3 -0.166 3.814 3.960 0.034 0.000 0.220 47 G C 1.176 176.081 174.900 0.009 0.000 1.114 47 G CA 0.926 46.031 45.100 0.009 0.000 0.757 47 G HN 0.742 nan 8.290 nan 0.000 0.559 48 E N -0.335 119.871 120.200 0.009 0.000 2.478 48 E HA 0.138 4.508 4.350 0.034 0.000 0.194 48 E C 0.302 176.907 176.600 0.010 0.000 1.045 48 E CA -0.436 55.969 56.400 0.009 0.000 0.868 48 E CB 0.626 30.331 29.700 0.009 0.000 0.885 48 E HN 0.200 nan 8.360 nan 0.000 0.505 49 V N 2.234 122.154 119.914 0.009 0.000 2.715 49 V HA -0.050 4.090 4.120 0.034 0.000 0.299 49 V C 0.790 176.893 176.094 0.014 0.000 1.054 49 V CA 0.439 62.745 62.300 0.009 0.000 1.077 49 V CB 1.119 32.945 31.823 0.006 0.000 0.972 49 V HN 0.199 nan 8.190 nan 0.000 0.484 50 N N 2.313 121.023 118.700 0.018 0.000 2.439 50 N HA 0.135 4.895 4.740 0.034 0.000 0.176 50 N C 0.240 175.774 175.510 0.040 0.000 1.029 50 N CA 0.178 53.244 53.050 0.028 0.000 0.886 50 N CB 0.601 39.106 38.487 0.030 0.000 1.057 50 N HN 0.796 nan 8.380 nan 0.000 0.437 51 E N -0.049 120.173 120.200 0.038 0.000 2.372 51 E HA 0.353 4.723 4.350 0.034 0.000 0.279 51 E C -1.879 174.716 176.600 -0.008 0.000 0.946 51 E CA -0.515 55.916 56.400 0.053 0.000 0.769 51 E CB 2.165 31.937 29.700 0.119 0.000 1.230 51 E HN -0.270 nan 8.360 nan 0.000 0.442 52 V N 5.036 124.928 119.914 -0.036 0.000 2.384 52 V HA 0.446 4.586 4.120 0.034 0.000 0.287 52 V C -0.301 175.629 176.094 -0.273 0.000 1.020 52 V CA -0.468 61.765 62.300 -0.112 0.000 0.850 52 V CB 1.215 32.998 31.823 -0.068 0.000 0.987 52 V HN 0.534 nan 8.190 nan 0.000 0.436 53 I N 6.726 127.058 120.570 -0.397 0.000 2.382 53 I HA 0.481 4.671 4.170 0.034 0.000 0.285 53 I C -0.811 175.020 176.117 -0.477 0.000 1.007 53 I CA -0.317 60.541 61.300 -0.737 0.000 1.142 53 I CB 1.377 38.849 38.000 -0.880 0.000 1.289 53 I HN 0.330 nan 8.210 nan 0.000 0.453 54 L N 5.655 126.643 121.223 -0.392 0.000 2.349 54 L HA 0.578 4.938 4.340 0.034 0.000 0.278 54 L C 0.641 177.398 176.870 -0.189 0.000 0.996 54 L CA -0.598 54.103 54.840 -0.232 0.000 0.825 54 L CB 1.974 43.947 42.059 -0.144 0.000 1.243 54 L HN 0.632 nan 8.230 nan 0.000 0.412 55 G N 1.892 110.605 108.800 -0.145 0.000 2.527 55 G HA2 0.401 4.381 3.960 0.034 0.000 0.248 55 G HA3 0.401 4.381 3.960 0.034 0.000 0.248 55 G C -0.799 174.060 174.900 -0.068 0.000 1.231 55 G CA -0.018 45.025 45.100 -0.096 0.000 0.838 55 G HN 0.629 nan 8.290 nan 0.000 0.570 56 Q N 1.146 120.918 119.800 -0.045 0.000 2.418 56 Q HA 0.249 4.610 4.340 0.034 0.000 0.240 56 Q C -0.330 175.655 176.000 -0.026 0.000 0.859 56 Q CA -0.661 55.120 55.803 -0.037 0.000 0.916 56 Q CB 1.771 30.492 28.738 -0.029 0.000 1.448 56 Q HN 0.300 nan 8.270 nan 0.000 0.439 57 V N 4.013 123.906 119.914 -0.034 0.000 3.052 57 V HA 0.077 4.217 4.120 0.034 0.000 0.254 57 V C 0.508 176.584 176.094 -0.029 0.000 1.100 57 V CA 0.830 63.111 62.300 -0.032 0.000 1.112 57 V CB 0.112 31.905 31.823 -0.051 0.000 0.738 57 V HN 0.642 nan 8.190 nan 0.000 0.469 58 L N 1.574 122.780 121.223 -0.028 0.000 2.488 58 L HA 0.358 4.718 4.340 0.034 0.000 0.250 58 L C -2.162 174.703 176.870 -0.007 0.000 1.280 58 L CA -0.720 54.108 54.840 -0.020 0.000 0.929 58 L CB 1.735 43.778 42.059 -0.026 0.000 1.200 58 L HN 0.077 nan 8.230 nan 0.000 0.495 59 P HA 0.126 nan 4.420 nan 0.000 0.267 59 P C 0.692 178.001 177.300 0.016 0.000 1.289 59 P CA -0.023 63.084 63.100 0.012 0.000 0.866 59 P CB 0.506 32.214 31.700 0.012 0.000 1.309 60 A N 0.871 123.698 122.820 0.011 0.000 2.584 60 A HA 0.349 4.689 4.320 0.034 0.000 0.239 60 A C 1.662 179.260 177.584 0.024 0.000 1.043 60 A CA 1.070 53.117 52.037 0.015 0.000 0.756 60 A CB -1.251 17.755 19.000 0.011 0.000 0.963 60 A HN 0.412 nan 8.150 nan 0.000 0.511 61 G N 1.454 110.270 108.800 0.026 0.000 2.205 61 G HA2 -0.320 3.660 3.960 0.034 0.000 0.261 61 G HA3 -0.320 3.660 3.960 0.034 0.000 0.261 61 G C 0.756 175.677 174.900 0.036 0.000 0.980 61 G CA 0.970 46.089 45.100 0.032 0.000 0.632 61 G HN 0.978 nan 8.290 nan 0.000 0.533 62 E N 0.310 120.533 120.200 0.037 0.000 2.435 62 E HA 0.416 4.786 4.350 0.034 0.000 0.195 62 E C 1.436 178.046 176.600 0.016 0.000 1.029 62 E CA 1.195 57.626 56.400 0.052 0.000 0.865 62 E CB -0.098 29.650 29.700 0.080 0.000 0.833 62 E HN 1.758 nan 8.360 nan 0.000 0.510 63 G N 0.506 109.308 108.800 0.003 0.000 2.566 63 G HA2 -0.246 3.735 3.960 0.034 0.000 0.599 63 G HA3 -0.246 3.735 3.960 0.034 0.000 0.599 63 G C -0.975 173.910 174.900 -0.025 0.000 1.292 63 G CA -0.552 44.536 45.100 -0.018 0.000 0.922 63 G HN 0.212 nan 8.290 nan 0.000 0.514 64 Q N 0.210 119.991 119.800 -0.031 0.000 2.263 64 Q HA 0.176 4.537 4.340 0.034 0.000 0.289 64 Q C 1.027 177.010 176.000 -0.028 0.000 1.061 64 Q CA 0.581 56.370 55.803 -0.023 0.000 0.927 64 Q CB 0.170 28.894 28.738 -0.023 0.000 1.154 64 Q HN 0.824 nan 8.270 nan 0.000 0.378 65 N N 4.224 122.920 118.700 -0.006 0.000 2.777 65 N HA -0.180 4.580 4.740 0.034 0.000 0.301 65 N C -2.247 173.250 175.510 -0.022 0.000 1.107 65 N CA -0.068 52.984 53.050 0.005 0.000 0.790 65 N CB 0.056 38.557 38.487 0.022 0.000 0.980 65 N HN 0.415 nan 8.380 nan 0.000 0.584 66 P HA -0.151 nan 4.420 nan 0.000 0.220 66 P C 1.036 178.330 177.300 -0.010 0.000 1.144 66 P CA 1.853 64.929 63.100 -0.039 0.000 0.800 66 P CB 0.004 31.725 31.700 0.035 0.000 0.772 67 A N -0.237 122.580 122.820 -0.005 0.000 1.933 67 A HA -0.213 4.128 4.320 0.034 0.000 0.218 67 A C 2.416 179.994 177.584 -0.010 0.000 1.175 67 A CA 1.825 53.852 52.037 -0.017 0.000 0.628 67 A CB -0.982 17.998 19.000 -0.034 0.000 0.814 67 A HN 0.025 nan 8.150 nan 0.000 0.444 68 R N 0.167 120.665 120.500 -0.003 0.000 2.066 68 R HA -0.114 4.246 4.340 0.034 0.000 0.232 68 R C 2.251 178.533 176.300 -0.029 0.000 1.131 68 R CA 2.152 58.249 56.100 -0.005 0.000 0.955 68 R CB -0.665 29.638 30.300 0.004 0.000 0.851 68 R HN 0.695 nan 8.270 nan 0.000 0.432 69 Q N -0.383 119.368 119.800 -0.081 0.000 2.050 69 Q HA -0.116 4.244 4.340 0.034 0.000 0.202 69 Q C 2.169 178.164 176.000 -0.009 0.000 0.980 69 Q CA 1.716 57.430 55.803 -0.149 0.000 0.840 69 Q CB -0.334 28.103 28.738 -0.501 0.000 0.898 69 Q HN 0.449 nan 8.270 nan 0.000 0.424 70 A N 1.567 124.427 122.820 0.067 0.000 1.865 70 A HA -0.207 4.134 4.320 0.034 0.000 0.217 70 A C 2.389 180.002 177.584 0.049 0.000 1.191 70 A CA 1.920 54.019 52.037 0.103 0.000 0.623 70 A CB -1.012 18.032 19.000 0.073 0.000 0.826 70 A HN 0.420 nan 8.150 nan 0.000 0.444 71 A N -0.766 122.065 122.820 0.019 0.000 1.865 71 A HA -0.169 4.172 4.320 0.034 0.000 0.217 71 A C 2.247 179.841 177.584 0.016 0.000 1.191 71 A CA 2.100 54.144 52.037 0.011 0.000 0.623 71 A CB -0.554 18.448 19.000 0.004 0.000 0.826 71 A HN 0.474 nan 8.150 nan 0.000 0.444 72 M N -0.709 118.899 119.600 0.014 0.000 2.108 72 M HA -0.163 4.337 4.480 0.034 0.000 0.261 72 M C 2.183 178.498 176.300 0.024 0.000 1.066 72 M CA 2.034 57.342 55.300 0.014 0.000 1.107 72 M CB -0.970 31.632 32.600 0.002 0.000 1.356 72 M HN 0.544 nan 8.290 nan 0.000 0.406 73 K N 0.417 120.842 120.400 0.043 0.000 2.097 73 K HA -0.072 4.268 4.320 0.034 0.000 0.206 73 K C 1.768 178.392 176.600 0.041 0.000 1.049 73 K CA 1.424 57.745 56.287 0.057 0.000 0.933 73 K CB -0.040 32.523 32.500 0.105 0.000 0.717 73 K HN 0.269 nan 8.250 nan 0.000 0.442 74 A N -0.175 122.666 122.820 0.036 0.000 2.209 74 A HA 0.140 4.480 4.320 0.034 0.000 0.212 74 A C 1.380 178.975 177.584 0.018 0.000 1.158 74 A CA 1.026 53.079 52.037 0.026 0.000 0.742 74 A CB -0.481 18.532 19.000 0.022 0.000 0.790 74 A HN 0.581 nan 8.150 nan 0.000 0.472 75 G N -1.884 106.926 108.800 0.017 0.000 2.175 75 G HA2 -0.198 3.782 3.960 0.034 0.000 0.244 75 G HA3 -0.198 3.782 3.960 0.034 0.000 0.244 75 G C 0.199 175.106 174.900 0.012 0.000 0.982 75 G CA 0.022 45.130 45.100 0.013 0.000 0.641 75 G HN 0.766 nan 8.290 nan 0.000 0.527 76 V N 3.563 123.484 119.914 0.012 0.000 2.599 76 V HA 0.300 4.440 4.120 0.034 0.000 0.300 76 V C -0.641 175.460 176.094 0.011 0.000 1.034 76 V CA -0.512 61.795 62.300 0.011 0.000 1.115 76 V CB 0.819 32.647 31.823 0.010 0.000 0.934 76 V HN 0.343 nan 8.190 nan 0.000 0.485 77 P HA 0.016 nan 4.420 nan 0.000 0.269 77 P C 0.547 177.854 177.300 0.012 0.000 1.209 77 P CA -0.193 62.914 63.100 0.011 0.000 0.776 77 P CB 0.560 32.266 31.700 0.010 0.000 0.876 78 Q N 1.361 121.167 119.800 0.010 0.000 2.226 78 Q HA -0.213 4.147 4.340 0.034 0.000 0.204 78 Q C 1.045 177.052 176.000 0.012 0.000 0.975 78 Q CA 1.609 57.418 55.803 0.010 0.000 0.866 78 Q CB -0.544 28.198 28.738 0.007 0.000 0.915 78 Q HN 0.396 nan 8.270 nan 0.000 0.440 79 E N 1.803 122.010 120.200 0.012 0.000 2.160 79 E HA -0.053 4.317 4.350 0.034 0.000 0.195 79 E C 0.863 177.474 176.600 0.018 0.000 0.991 79 E CA 1.088 57.496 56.400 0.013 0.000 0.810 79 E CB -0.197 29.510 29.700 0.011 0.000 0.742 79 E HN 0.548 nan 8.360 nan 0.000 0.466 80 A N 0.498 123.331 122.820 0.021 0.000 2.281 80 A HA 0.421 4.761 4.320 0.034 0.000 0.271 80 A C 0.628 178.236 177.584 0.040 0.000 1.196 80 A CA 0.354 52.409 52.037 0.029 0.000 0.807 80 A CB 0.146 19.161 19.000 0.025 0.000 1.138 80 A HN 0.209 nan 8.150 nan 0.000 0.506 81 T N -3.726 110.866 114.554 0.062 0.000 2.883 81 T HA 0.783 5.153 4.350 0.034 0.000 0.296 81 T C -0.666 174.108 174.700 0.124 0.000 1.117 81 T CA -0.076 62.078 62.100 0.091 0.000 1.006 81 T CB 1.645 70.576 68.868 0.104 0.000 1.191 81 T HN 2.093 nan 8.240 nan 0.000 0.508 82 A N 1.462 124.379 122.820 0.163 0.000 2.549 82 A HA 0.849 5.190 4.320 0.034 0.000 0.297 82 A C -1.585 176.174 177.584 0.292 0.000 1.061 82 A CA -1.012 51.113 52.037 0.146 0.000 0.690 82 A CB 1.451 20.481 19.000 0.050 0.000 1.287 82 A HN 1.217 nan 8.150 nan 0.000 0.402 83 W N 0.981 122.270 121.300 -0.018 0.000 3.248 83 W HA 0.704 5.391 4.660 0.045 0.000 0.311 83 W C -0.421 176.086 176.519 -0.020 0.000 1.258 83 W CA -0.817 56.516 57.345 -0.019 0.000 1.191 83 W CB 0.958 30.406 29.460 -0.020 0.000 1.389 83 W HN 1.195 nan 8.180 nan 0.000 0.561 84 G N 1.598 110.511 108.800 0.188 0.000 2.441 84 G HA2 0.809 4.789 3.960 0.034 0.000 0.334 84 G HA3 0.809 4.789 3.960 0.034 0.000 0.334 84 G C -1.177 173.818 174.900 0.158 0.000 1.161 84 G CA -1.018 44.106 45.100 0.040 0.000 0.935 84 G HN 0.580 nan 8.290 nan 0.000 0.488 85 M N -0.326 119.306 119.600 0.052 0.000 2.569 85 M HA 0.644 5.144 4.480 0.034 0.000 0.279 85 M C -1.440 174.886 176.300 0.042 0.000 1.253 85 M CA -1.480 53.891 55.300 0.118 0.000 0.867 85 M CB 2.176 34.890 32.600 0.190 0.000 1.727 85 M HN 0.348 nan 8.290 nan 0.000 0.467 86 N N 0.972 119.708 118.700 0.060 0.000 2.549 86 N HA 0.390 5.150 4.740 0.034 0.000 0.281 86 N C -1.793 173.740 175.510 0.039 0.000 1.084 86 N CA -0.071 52.999 53.050 0.032 0.000 0.862 86 N CB 1.712 40.214 38.487 0.025 0.000 1.333 86 N HN 0.931 nan 8.380 nan 0.000 0.523 87 Q N 5.210 125.030 119.800 0.034 0.000 2.215 87 Q HA 0.359 4.720 4.340 0.034 0.000 0.337 87 Q C 0.201 176.226 176.000 0.041 0.000 0.887 87 Q CA -0.315 55.518 55.803 0.049 0.000 1.134 87 Q CB -0.010 28.766 28.738 0.064 0.000 1.303 87 Q HN 0.792 nan 8.270 nan 0.000 0.421 88 L N -1.809 119.427 121.223 0.022 0.000 6.032 88 L HA -0.520 3.841 4.340 0.034 0.000 0.053 88 L C 1.192 178.066 176.870 0.007 0.000 2.286 88 L CA 1.526 56.369 54.840 0.006 0.000 1.682 88 L CB -1.435 40.635 42.059 0.018 0.000 2.737 88 L HN 0.442 nan 8.230 nan 0.000 0.986 89 C N 0.494 119.811 119.300 0.029 0.000 2.449 89 C HA 0.013 4.493 4.460 0.034 0.000 0.283 89 C C 2.087 177.129 174.990 0.087 0.000 1.453 89 C CA 0.735 59.795 59.018 0.070 0.000 1.779 89 C CB -1.645 26.192 27.740 0.162 0.000 1.779 89 C HN 0.781 nan 8.230 nan 0.000 0.546 90 G N -0.345 108.497 108.800 0.070 0.000 3.088 90 G HA2 0.061 4.041 3.960 0.034 0.000 0.217 90 G HA3 0.061 4.041 3.960 0.034 0.000 0.217 90 G C 1.468 176.392 174.900 0.040 0.000 1.159 90 G CA 0.409 45.552 45.100 0.070 0.000 0.760 90 G HN 0.477 nan 8.290 nan 0.000 0.550 91 S N 1.074 116.786 115.700 0.021 0.000 2.368 91 S HA -0.164 4.327 4.470 0.034 0.000 0.226 91 S C 2.562 177.140 174.600 -0.037 0.000 1.044 91 S CA 1.553 59.748 58.200 -0.009 0.000 1.062 91 S CB -0.609 62.580 63.200 -0.019 0.000 0.931 91 S HN 0.502 nan 8.310 nan 0.000 0.440 92 G N 0.920 109.705 108.800 -0.024 0.000 2.450 92 G HA2 -0.177 3.804 3.960 0.034 0.000 0.220 92 G HA3 -0.177 3.804 3.960 0.034 0.000 0.220 92 G C 1.375 176.250 174.900 -0.041 0.000 1.130 92 G CA 1.034 46.113 45.100 -0.036 0.000 0.760 92 G HN 0.414 nan 8.290 nan 0.000 0.557 93 L N -0.174 121.037 121.223 -0.019 0.000 2.168 93 L HA 0.365 4.726 4.340 0.034 0.000 0.203 93 L C 2.628 179.459 176.870 -0.066 0.000 1.078 93 L CA 1.211 56.041 54.840 -0.017 0.000 0.780 93 L CB -0.439 41.639 42.059 0.031 0.000 0.939 93 L HN 0.104 nan 8.230 nan 0.000 0.451 94 R N 0.557 121.019 120.500 -0.064 0.000 2.091 94 R HA -0.093 4.267 4.340 0.034 0.000 0.238 94 R C 2.151 178.331 176.300 -0.200 0.000 1.136 94 R CA 1.761 57.781 56.100 -0.133 0.000 0.959 94 R CB -1.066 29.203 30.300 -0.052 0.000 0.856 94 R HN 0.479 nan 8.270 nan 0.000 0.437 95 A N -0.341 122.376 122.820 -0.172 0.000 1.892 95 A HA -0.168 4.172 4.320 0.034 0.000 0.218 95 A C 2.369 179.816 177.584 -0.228 0.000 1.188 95 A CA 2.084 53.982 52.037 -0.232 0.000 0.631 95 A CB -0.921 17.944 19.000 -0.226 0.000 0.822 95 A HN 0.186 nan 8.150 nan 0.000 0.447 96 V N -0.186 119.615 119.914 -0.187 0.000 2.332 96 V HA -0.267 3.873 4.120 0.034 0.000 0.248 96 V C 3.046 179.007 176.094 -0.223 0.000 1.055 96 V CA 1.992 64.194 62.300 -0.163 0.000 1.038 96 V CB -1.392 30.365 31.823 -0.110 0.000 0.651 96 V HN 0.653 nan 8.190 nan 0.000 0.450 97 A N -0.040 122.574 122.820 -0.343 0.000 1.883 97 A HA -0.188 4.152 4.320 0.034 0.000 0.217 97 A C 2.213 179.492 177.584 -0.508 0.000 1.186 97 A CA 2.040 53.695 52.037 -0.638 0.000 0.624 97 A CB -0.591 17.697 19.000 -1.187 0.000 0.822 97 A HN 0.511 nan 8.150 nan 0.000 0.444 98 L N -0.834 120.175 121.223 -0.358 0.000 2.141 98 L HA -0.062 4.298 4.340 0.034 0.000 0.209 98 L C 2.786 179.616 176.870 -0.068 0.000 1.094 98 L CA 0.891 55.641 54.840 -0.151 0.000 0.763 98 L CB -0.667 41.390 42.059 -0.003 0.000 0.908 98 L HN 0.493 nan 8.230 nan 0.000 0.437 99 G N -0.591 108.137 108.800 -0.120 0.000 2.408 99 G HA2 -0.261 3.719 3.960 0.034 0.000 0.217 99 G HA3 -0.261 3.719 3.960 0.034 0.000 0.217 99 G C 1.629 176.497 174.900 -0.053 0.000 1.150 99 G CA 0.428 45.483 45.100 -0.074 0.000 0.776 99 G HN 0.168 nan 8.290 nan 0.000 0.542 100 M N 0.068 119.616 119.600 -0.088 0.000 2.117 100 M HA -0.089 4.411 4.480 0.034 0.000 0.262 100 M C 2.599 178.884 176.300 -0.025 0.000 1.065 100 M CA 1.527 56.792 55.300 -0.059 0.000 1.114 100 M CB -0.226 32.319 32.600 -0.090 0.000 1.361 100 M HN 0.276 nan 8.290 nan 0.000 0.408 101 Q N -0.418 119.362 119.800 -0.033 0.000 2.224 101 Q HA -0.172 4.188 4.340 0.034 0.000 0.203 101 Q C 2.038 178.057 176.000 0.031 0.000 0.970 101 Q CA 1.129 56.941 55.803 0.014 0.000 0.865 101 Q CB 0.029 28.781 28.738 0.023 0.000 0.922 101 Q HN 0.540 nan 8.270 nan 0.000 0.445 102 Q N 0.371 120.193 119.800 0.038 0.000 2.050 102 Q HA -0.151 4.209 4.340 0.034 0.000 0.202 102 Q C 2.112 178.132 176.000 0.035 0.000 0.980 102 Q CA 1.313 57.148 55.803 0.053 0.000 0.840 102 Q CB -0.252 28.534 28.738 0.079 0.000 0.898 102 Q HN 0.480 nan 8.270 nan 0.000 0.424 103 I N 0.767 121.351 120.570 0.024 0.000 2.202 103 I HA -0.229 3.962 4.170 0.034 0.000 0.242 103 I C 2.458 178.588 176.117 0.022 0.000 1.091 103 I CA 0.990 62.302 61.300 0.019 0.000 1.368 103 I CB -0.577 37.430 38.000 0.012 0.000 1.058 103 I HN 0.057 nan 8.210 nan 0.000 0.410 104 A N 0.948 123.783 122.820 0.025 0.000 1.892 104 A HA -0.259 4.082 4.320 0.034 0.000 0.218 104 A C 2.327 179.929 177.584 0.030 0.000 1.188 104 A CA 2.657 54.713 52.037 0.031 0.000 0.631 104 A CB -1.326 17.700 19.000 0.043 0.000 0.822 104 A HN 0.543 nan 8.150 nan 0.000 0.447 105 T N -4.140 110.433 114.554 0.031 0.000 3.169 105 T HA 0.404 4.775 4.350 0.034 0.000 0.250 105 T C 1.274 175.987 174.700 0.021 0.000 1.111 105 T CA 1.014 63.130 62.100 0.027 0.000 1.010 105 T CB -0.130 68.754 68.868 0.027 0.000 0.984 105 T HN 1.816 nan 8.240 nan 0.000 0.537 106 G N 1.504 110.317 108.800 0.021 0.000 2.143 106 G HA2 -0.221 3.759 3.960 0.034 0.000 0.248 106 G HA3 -0.221 3.759 3.960 0.034 0.000 0.248 106 G C 0.416 175.326 174.900 0.017 0.000 0.991 106 G CA 0.264 45.375 45.100 0.018 0.000 0.689 106 G HN 0.567 nan 8.290 nan 0.000 0.522 107 D N 0.140 120.553 120.400 0.021 0.000 2.350 107 D HA 0.451 5.111 4.640 0.034 0.000 0.213 107 D C 1.211 177.527 176.300 0.027 0.000 1.031 107 D CA 1.229 55.242 54.000 0.021 0.000 0.861 107 D CB 0.647 41.460 40.800 0.021 0.000 0.926 107 D HN 0.931 nan 8.370 nan 0.000 0.520 108 A N -0.667 122.169 122.820 0.028 0.000 2.606 108 A HA 0.538 4.879 4.320 0.034 0.000 0.293 108 A C 0.259 177.856 177.584 0.021 0.000 1.082 108 A CA -0.418 51.636 52.037 0.029 0.000 0.685 108 A CB 1.723 20.747 19.000 0.040 0.000 1.284 108 A HN -0.125 nan 8.150 nan 0.000 0.408 109 S N -0.350 115.360 115.700 0.018 0.000 2.641 109 S HA 0.414 4.905 4.470 0.034 0.000 0.239 109 S C 0.216 174.822 174.600 0.010 0.000 1.081 109 S CA 0.525 58.733 58.200 0.013 0.000 0.904 109 S CB 0.053 63.261 63.200 0.012 0.000 0.803 109 S HN 0.539 nan 8.310 nan 0.000 0.510 110 I N 2.578 123.154 120.570 0.011 0.000 2.468 110 I HA 0.398 4.589 4.170 0.034 0.000 0.285 110 I C -1.485 174.633 176.117 0.003 0.000 1.039 110 I CA -0.372 60.931 61.300 0.005 0.000 1.074 110 I CB 1.807 39.811 38.000 0.006 0.000 1.228 110 I HN 0.077 nan 8.210 nan 0.000 0.436 111 I N 6.667 127.233 120.570 -0.007 0.000 2.569 111 I HA 0.435 4.625 4.170 0.034 0.000 0.296 111 I C -0.212 175.883 176.117 -0.036 0.000 1.028 111 I CA -0.908 60.380 61.300 -0.020 0.000 1.082 111 I CB 2.295 40.278 38.000 -0.028 0.000 1.264 111 I HN 0.086 nan 8.210 nan 0.000 0.429 112 V N 4.715 124.599 119.914 -0.050 0.000 2.370 112 V HA 0.768 4.908 4.120 0.034 0.000 0.283 112 V C 0.230 176.265 176.094 -0.099 0.000 1.023 112 V CA -0.412 61.854 62.300 -0.057 0.000 0.857 112 V CB 1.311 33.109 31.823 -0.042 0.000 0.985 112 V HN 0.901 nan 8.190 nan 0.000 0.443 113 A N 3.639 126.396 122.820 -0.104 0.000 2.475 113 A HA 1.048 5.388 4.320 0.034 0.000 0.301 113 A C 0.107 177.617 177.584 -0.124 0.000 1.059 113 A CA 0.130 52.074 52.037 -0.155 0.000 0.710 113 A CB 2.171 21.073 19.000 -0.164 0.000 1.288 113 A HN 1.312 nan 8.150 nan 0.000 0.408 114 G N -0.497 108.220 108.800 -0.139 0.000 2.485 114 G HA2 0.672 4.653 3.960 0.034 0.000 0.182 114 G HA3 0.672 4.653 3.960 0.034 0.000 0.182 114 G C -0.228 174.611 174.900 -0.102 0.000 1.172 114 G CA 0.499 45.543 45.100 -0.094 0.000 0.996 114 G HN 1.930 nan 8.290 nan 0.000 0.496 115 G N -0.659 108.096 108.800 -0.075 0.000 2.692 115 G HA2 0.790 4.770 3.960 0.034 0.000 0.291 115 G HA3 0.790 4.770 3.960 0.034 0.000 0.291 115 G C -0.740 174.119 174.900 -0.069 0.000 1.423 115 G CA -0.028 45.028 45.100 -0.073 0.000 0.843 115 G HN 1.501 nan 8.290 nan 0.000 0.486 116 M N -0.497 119.061 119.600 -0.070 0.000 2.471 116 M HA 0.882 5.382 4.480 0.034 0.000 0.284 116 M C -1.838 174.419 176.300 -0.072 0.000 1.203 116 M CA -0.949 54.302 55.300 -0.082 0.000 0.915 116 M CB 2.734 35.279 32.600 -0.092 0.000 1.734 116 M HN 0.493 nan 8.290 nan 0.000 0.485 117 E N 0.861 121.012 120.200 -0.081 0.000 2.347 117 E HA 0.444 4.814 4.350 0.034 0.000 0.285 117 E C -1.924 174.641 176.600 -0.058 0.000 0.925 117 E CA -0.157 56.205 56.400 -0.064 0.000 0.779 117 E CB 2.408 32.070 29.700 -0.063 0.000 1.233 117 E HN 0.722 nan 8.360 nan 0.000 0.414 118 S N 5.420 121.096 115.700 -0.039 0.000 2.426 118 S HA 0.278 4.769 4.470 0.034 0.000 0.236 118 S C 0.754 175.377 174.600 0.037 0.000 1.368 118 S CA -0.384 57.808 58.200 -0.013 0.000 1.154 118 S CB 0.059 63.240 63.200 -0.033 0.000 1.037 118 S HN 0.720 nan 8.310 nan 0.000 0.481 119 M N 1.977 121.623 119.600 0.075 0.000 2.229 119 M HA -0.050 4.450 4.480 0.034 0.000 0.264 119 M C 2.255 178.736 176.300 0.301 0.000 1.063 119 M CA 1.109 56.489 55.300 0.133 0.000 1.114 119 M CB -0.395 32.250 32.600 0.076 0.000 1.387 119 M HN 0.556 nan 8.290 nan 0.000 0.420 120 S N 0.400 116.254 115.700 0.256 0.000 2.370 120 S HA -0.065 4.425 4.470 0.034 0.000 0.226 120 S C 1.685 176.302 174.600 0.028 0.000 1.033 120 S CA 1.144 59.374 58.200 0.051 0.000 1.011 120 S CB -0.144 63.017 63.200 -0.066 0.000 0.852 120 S HN 0.420 nan 8.310 nan 0.000 0.457 121 M N 1.097 120.720 119.600 0.039 0.000 2.628 121 M HA 0.281 4.781 4.480 0.034 0.000 0.232 121 M C 0.630 176.956 176.300 0.044 0.000 1.128 121 M CA -0.225 55.092 55.300 0.029 0.000 1.040 121 M CB -1.561 31.048 32.600 0.014 0.000 1.608 121 M HN 0.152 nan 8.290 nan 0.000 0.507 122 A N 2.978 125.834 122.820 0.061 0.000 2.440 122 A HA 0.466 4.806 4.320 0.034 0.000 0.251 122 A C -1.987 175.617 177.584 0.034 0.000 1.089 122 A CA -0.798 51.262 52.037 0.039 0.000 0.779 122 A CB -0.417 18.605 19.000 0.038 0.000 1.022 122 A HN 0.163 nan 8.150 nan 0.000 0.492 123 P HA 0.428 nan 4.420 nan 0.000 0.284 123 P C -0.969 176.323 177.300 -0.014 0.000 1.287 123 P CA -0.406 62.726 63.100 0.053 0.000 0.824 123 P CB 0.756 32.496 31.700 0.066 0.000 1.180 124 H N -1.252 117.851 119.070 0.054 0.000 2.467 124 H HA 0.467 5.043 4.556 0.034 0.000 0.331 124 H C 0.328 175.695 175.328 0.066 0.000 1.120 124 H CA 0.105 56.189 56.048 0.060 0.000 1.270 124 H CB 0.496 30.291 29.762 0.056 0.000 1.466 124 H HN 0.624 nan 8.280 nan 0.000 0.504 125 C N 0.836 120.225 119.300 0.149 0.000 3.285 125 C HA 1.007 5.487 4.460 0.034 0.000 0.320 125 C C -0.779 174.307 174.990 0.161 0.000 1.411 125 C CA -0.677 58.420 59.018 0.133 0.000 1.429 125 C CB 0.908 28.696 27.740 0.081 0.000 1.812 125 C HN 0.996 nan 8.230 nan 0.000 0.454 126 A N -0.119 122.789 122.820 0.148 0.000 2.566 126 A HA 0.649 4.989 4.320 0.034 0.000 0.297 126 A C -1.254 176.384 177.584 0.089 0.000 1.059 126 A CA -0.225 51.902 52.037 0.151 0.000 0.691 126 A CB 0.665 19.799 19.000 0.224 0.000 1.282 126 A HN 1.311 nan 8.150 nan 0.000 0.401 127 H N 3.213 122.267 119.070 -0.027 0.000 2.782 127 H HA 0.503 5.079 4.556 0.034 0.000 0.285 127 H C -0.735 174.517 175.328 -0.125 0.000 1.093 127 H CA -0.065 55.950 56.048 -0.055 0.000 1.410 127 H CB 0.584 30.322 29.762 -0.041 0.000 1.439 127 H HN 0.537 nan 8.280 nan 0.000 0.469 128 L N 5.133 126.092 121.223 -0.440 0.000 3.069 128 L HA 0.209 4.569 4.340 0.034 0.000 0.271 128 L C 2.173 178.806 176.870 -0.395 0.000 1.201 128 L CA -0.112 54.468 54.840 -0.434 0.000 1.015 128 L CB 0.238 42.130 42.059 -0.277 0.000 1.371 128 L HN 0.577 nan 8.230 nan 0.000 0.574 129 R N 0.558 120.742 120.500 -0.527 0.000 2.081 129 R HA -0.076 4.284 4.340 0.034 0.000 0.235 129 R C 2.161 178.328 176.300 -0.223 0.000 1.131 129 R CA 1.581 57.514 56.100 -0.279 0.000 0.960 129 R CB -0.234 29.989 30.300 -0.127 0.000 0.856 129 R HN 0.380 nan 8.270 nan 0.000 0.436 130 G N -0.128 108.497 108.800 -0.292 0.000 2.572 130 G HA2 0.198 4.178 3.960 0.034 0.000 0.216 130 G HA3 0.198 4.178 3.960 0.034 0.000 0.216 130 G C 0.461 175.273 174.900 -0.148 0.000 1.133 130 G CA 0.433 45.439 45.100 -0.156 0.000 0.791 130 G HN 0.598 nan 8.290 nan 0.000 0.538 131 G N -1.548 107.130 108.800 -0.204 0.000 2.755 131 G HA2 -0.013 3.967 3.960 0.034 0.000 0.686 131 G HA3 -0.013 3.967 3.960 0.034 0.000 0.686 131 G C -0.622 174.175 174.900 -0.172 0.000 1.427 131 G CA -0.421 44.572 45.100 -0.177 0.000 0.873 131 G HN 0.807 nan 8.290 nan 0.000 0.580 132 V N 2.999 122.816 119.914 -0.162 0.000 2.328 132 V HA 0.289 4.429 4.120 0.034 0.000 0.278 132 V C 1.484 177.560 176.094 -0.030 0.000 1.021 132 V CA -0.029 62.210 62.300 -0.101 0.000 0.838 132 V CB 1.307 33.064 31.823 -0.110 0.000 0.999 132 V HN 0.846 nan 8.190 nan 0.000 0.447 133 K N 4.871 125.261 120.400 -0.017 0.000 2.148 133 K HA 0.077 4.417 4.320 0.034 0.000 0.204 133 K C 0.500 177.110 176.600 0.017 0.000 1.050 133 K CA 1.089 57.374 56.287 -0.002 0.000 0.942 133 K CB 0.069 32.566 32.500 -0.004 0.000 0.724 133 K HN 0.724 nan 8.250 nan 0.000 0.446 134 M N -2.352 117.266 119.600 0.030 0.000 2.755 134 M HA 0.441 4.941 4.480 0.034 0.000 0.276 134 M C -1.100 175.236 176.300 0.061 0.000 1.129 134 M CA -0.121 55.205 55.300 0.044 0.000 0.832 134 M CB 1.493 34.111 32.600 0.030 0.000 1.700 134 M HN 0.191 nan 8.290 nan 0.000 0.518 135 G N 1.873 110.713 108.800 0.068 0.000 2.650 135 G HA2 0.035 4.015 3.960 0.034 0.000 0.686 135 G HA3 0.035 4.015 3.960 0.034 0.000 0.686 135 G C -1.500 173.466 174.900 0.110 0.000 1.205 135 G CA -0.441 44.702 45.100 0.071 0.000 0.781 135 G HN 1.007 nan 8.290 nan 0.000 0.648 136 D N -0.245 120.200 120.400 0.076 0.000 2.361 136 D HA 0.624 5.284 4.640 0.034 0.000 0.239 136 D C 0.678 177.070 176.300 0.153 0.000 1.200 136 D CA 0.946 54.972 54.000 0.044 0.000 0.915 136 D CB 0.581 41.365 40.800 -0.026 0.000 1.170 136 D HN 0.650 nan 8.370 nan 0.000 0.444 137 F N -2.312 117.648 119.950 0.016 0.000 2.629 137 F HA 0.595 5.142 4.527 0.033 0.000 0.316 137 F C -0.256 175.562 175.800 0.029 0.000 1.081 137 F CA -1.352 56.661 58.000 0.022 0.000 0.954 137 F CB 1.097 40.108 39.000 0.019 0.000 1.337 137 F HN -0.117 nan 8.300 nan 0.000 0.474 138 K N 1.380 121.903 120.400 0.206 0.000 2.118 138 K HA 0.500 4.840 4.320 0.034 0.000 0.267 138 K C -0.794 175.921 176.600 0.192 0.000 0.991 138 K CA -0.885 55.462 56.287 0.099 0.000 0.916 138 K CB 1.092 33.661 32.500 0.115 0.000 1.041 138 K HN 0.527 nan 8.250 nan 0.000 0.455 139 M N 3.798 123.463 119.600 0.109 0.000 2.055 139 M HA 0.264 4.765 4.480 0.034 0.000 0.347 139 M C -0.813 175.626 176.300 0.233 0.000 1.123 139 M CA -0.898 54.511 55.300 0.181 0.000 1.035 139 M CB 0.612 33.276 32.600 0.107 0.000 1.484 139 M HN 0.379 nan 8.290 nan 0.000 0.428 140 I N 2.916 123.600 120.570 0.191 0.000 2.416 140 I HA 0.075 4.265 4.170 0.034 0.000 0.288 140 I C 0.614 176.732 176.117 0.002 0.000 1.051 140 I CA -0.523 60.846 61.300 0.115 0.000 1.375 140 I CB 0.222 38.267 38.000 0.074 0.000 1.407 140 I HN 0.480 nan 8.210 nan 0.000 0.516 141 D N 4.897 125.246 120.400 -0.086 0.000 2.336 141 D HA 0.012 4.672 4.640 0.034 0.000 0.249 141 D C 1.383 177.569 176.300 -0.190 0.000 1.213 141 D CA -0.070 53.677 54.000 -0.421 0.000 0.870 141 D CB 1.033 41.658 40.800 -0.291 0.000 1.076 141 D HN 0.707 nan 8.370 nan 0.000 0.483 142 T N 1.458 115.903 114.554 -0.183 0.000 2.849 142 T HA -0.237 4.133 4.350 0.034 0.000 0.270 142 T C 1.899 176.553 174.700 -0.077 0.000 1.066 142 T CA 0.949 62.995 62.100 -0.090 0.000 1.130 142 T CB -0.222 68.612 68.868 -0.056 0.000 0.864 142 T HN 0.522 nan 8.240 nan 0.000 0.481 143 M N 0.268 119.821 119.600 -0.080 0.000 2.099 143 M HA 0.008 4.508 4.480 0.034 0.000 0.262 143 M C 1.961 178.219 176.300 -0.070 0.000 1.067 143 M CA 1.640 56.904 55.300 -0.060 0.000 1.124 143 M CB -0.168 32.418 32.600 -0.023 0.000 1.353 143 M HN 0.165 nan 8.290 nan 0.000 0.410 144 I N 0.508 121.047 120.570 -0.053 0.000 2.193 144 I HA -0.228 3.963 4.170 0.034 0.000 0.240 144 I C 2.387 178.471 176.117 -0.056 0.000 1.084 144 I CA 1.345 62.626 61.300 -0.031 0.000 1.365 144 I CB -1.341 36.678 38.000 0.032 0.000 1.064 144 I HN 0.304 nan 8.210 nan 0.000 0.410 145 K N 1.550 121.922 120.400 -0.048 0.000 1.985 145 K HA -0.179 4.161 4.320 0.034 0.000 0.210 145 K C 1.535 178.090 176.600 -0.075 0.000 1.047 145 K CA 1.860 58.116 56.287 -0.052 0.000 0.932 145 K CB -0.214 32.264 32.500 -0.037 0.000 0.716 145 K HN 0.193 nan 8.250 nan 0.000 0.439 146 D N -1.733 118.625 120.400 -0.070 0.000 2.333 146 D HA 0.076 4.736 4.640 0.034 0.000 0.208 146 D C 1.482 177.734 176.300 -0.080 0.000 0.984 146 D CA 1.075 55.032 54.000 -0.072 0.000 0.873 146 D CB 0.417 41.184 40.800 -0.054 0.000 0.935 146 D HN 0.443 nan 8.370 nan 0.000 0.521 147 G N -0.183 108.563 108.800 -0.091 0.000 2.720 147 G HA2 0.126 4.107 3.960 0.034 0.000 0.204 147 G HA3 0.126 4.107 3.960 0.034 0.000 0.204 147 G C 1.164 175.985 174.900 -0.133 0.000 1.113 147 G CA -0.098 44.940 45.100 -0.103 0.000 0.805 147 G HN 0.210 nan 8.290 nan 0.000 0.536 148 L N 1.072 122.192 121.223 -0.172 0.000 3.184 148 L HA 0.343 4.703 4.340 0.034 0.000 0.283 148 L C -0.194 176.429 176.870 -0.411 0.000 1.218 148 L CA -0.003 54.653 54.840 -0.306 0.000 1.028 148 L CB 1.205 43.021 42.059 -0.405 0.000 1.400 148 L HN -0.116 nan 8.230 nan 0.000 0.591 149 T N -0.264 114.159 114.554 -0.220 0.000 2.770 149 T HA 0.194 4.564 4.350 0.034 0.000 0.283 149 T C -0.603 174.021 174.700 -0.127 0.000 0.988 149 T CA -0.380 61.633 62.100 -0.146 0.000 0.957 149 T CB 2.007 70.824 68.868 -0.086 0.000 0.930 149 T HN -0.006 nan 8.240 nan 0.000 0.443 150 D N 2.130 122.478 120.400 -0.087 0.000 2.417 150 D HA 0.349 5.009 4.640 0.034 0.000 0.250 150 D C 1.091 177.226 176.300 -0.275 0.000 1.166 150 D CA -0.190 53.733 54.000 -0.127 0.000 0.881 150 D CB 0.747 41.533 40.800 -0.023 0.000 1.164 150 D HN 0.550 nan 8.370 nan 0.000 0.467 151 A N 3.324 125.846 122.820 -0.496 0.000 2.119 151 A HA -0.025 4.315 4.320 0.034 0.000 0.216 151 A C 1.326 178.448 177.584 -0.770 0.000 1.152 151 A CA 0.642 52.291 52.037 -0.645 0.000 0.708 151 A CB -0.429 18.135 19.000 -0.727 0.000 0.805 151 A HN 0.631 nan 8.150 nan 0.000 0.460 152 F N -2.548 117.277 119.950 -0.207 0.000 2.262 152 F HA 0.118 4.665 4.527 0.033 0.000 0.292 152 F C 1.646 177.069 175.800 -0.627 0.000 1.081 152 F CA 0.669 58.430 58.000 -0.398 0.000 1.355 152 F CB -0.543 38.185 39.000 -0.453 0.000 1.069 152 F HN 0.228 nan 8.300 nan 0.000 0.506 153 Y N -0.487 119.671 120.300 -0.236 0.000 2.458 153 Y HA 0.404 4.974 4.550 0.033 0.000 0.256 153 Y C 1.988 177.586 175.900 -0.502 0.000 1.159 153 Y CA 0.090 57.903 58.100 -0.478 0.000 1.261 153 Y CB 0.147 37.974 38.460 -1.056 0.000 1.119 153 Y HN 0.172 nan 8.280 nan 0.000 0.524 154 G N -0.006 108.637 108.800 -0.262 0.000 2.184 154 G HA2 -0.360 3.620 3.960 0.034 0.000 0.264 154 G HA3 -0.360 3.620 3.960 0.034 0.000 0.264 154 G C -0.030 174.864 174.900 -0.010 0.000 0.975 154 G CA 0.650 45.676 45.100 -0.124 0.000 0.642 154 G HN 0.436 nan 8.290 nan 0.000 0.536 155 Y N -0.479 119.875 120.300 0.089 0.000 2.488 155 Y HA 0.813 5.383 4.550 0.033 0.000 0.325 155 Y C 0.653 176.589 175.900 0.059 0.000 1.204 155 Y CA -2.671 55.481 58.100 0.087 0.000 1.229 155 Y CB 0.312 38.820 38.460 0.081 0.000 1.274 155 Y HN 0.261 nan 8.280 nan 0.000 0.493 156 H N 2.261 121.467 119.070 0.227 0.000 2.757 156 H HA 0.068 4.644 4.556 0.034 0.000 0.370 156 H C 1.093 176.385 175.328 -0.060 0.000 1.172 156 H CA 0.166 56.248 56.048 0.057 0.000 1.426 156 H CB 1.053 30.835 29.762 0.034 0.000 1.438 156 H HN 0.823 nan 8.280 nan 0.000 0.612 157 M N 2.759 122.283 119.600 -0.127 0.000 2.202 157 M HA -0.117 4.383 4.480 0.034 0.000 0.262 157 M C 2.304 178.417 176.300 -0.312 0.000 1.063 157 M CA 1.422 56.723 55.300 0.002 0.000 1.097 157 M CB -1.507 31.196 32.600 0.170 0.000 1.382 157 M HN 0.788 nan 8.290 nan 0.000 0.413 158 G N -0.555 107.896 108.800 -0.581 0.000 2.450 158 G HA2 -0.193 3.788 3.960 0.034 0.000 0.220 158 G HA3 -0.193 3.788 3.960 0.034 0.000 0.220 158 G C 1.567 175.862 174.900 -1.009 0.000 1.130 158 G CA 1.461 45.545 45.100 -1.692 0.000 0.760 158 G HN 0.414 nan 8.290 nan 0.000 0.557 159 T N 0.857 115.029 114.554 -0.637 0.000 2.857 159 T HA -0.116 4.255 4.350 0.034 0.000 0.266 159 T C 2.832 177.220 174.700 -0.519 0.000 1.048 159 T CA 1.976 63.761 62.100 -0.525 0.000 1.139 159 T CB -0.498 67.974 68.868 -0.660 0.000 0.874 159 T HN 0.579 nan 8.240 nan 0.000 0.455 160 T N 0.967 115.302 114.554 -0.366 0.000 2.833 160 T HA -0.000 4.370 4.350 0.034 0.000 0.269 160 T C 2.178 176.704 174.700 -0.290 0.000 1.054 160 T CA 1.174 63.147 62.100 -0.212 0.000 1.135 160 T CB -0.467 68.374 68.868 -0.045 0.000 0.869 160 T HN 0.305 nan 8.240 nan 0.000 0.466 161 A N 1.658 124.166 122.820 -0.520 0.000 1.930 161 A HA -0.029 4.311 4.320 0.034 0.000 0.217 161 A C 2.477 179.884 177.584 -0.295 0.000 1.175 161 A CA 1.264 52.993 52.037 -0.513 0.000 0.627 161 A CB -0.448 17.901 19.000 -1.084 0.000 0.815 161 A HN 0.513 nan 8.150 nan 0.000 0.443 162 E N 0.586 120.606 120.200 -0.301 0.000 2.072 162 E HA -0.160 4.211 4.350 0.034 0.000 0.191 162 E C 1.654 178.169 176.600 -0.141 0.000 0.985 162 E CA 1.114 57.407 56.400 -0.179 0.000 0.801 162 E CB -0.448 29.152 29.700 -0.166 0.000 0.750 162 E HN 0.576 nan 8.360 nan 0.000 0.452 163 N N 0.788 119.383 118.700 -0.175 0.000 2.149 163 N HA -0.129 4.631 4.740 0.034 0.000 0.188 163 N C 2.029 177.521 175.510 -0.030 0.000 1.019 163 N CA 0.859 53.842 53.050 -0.111 0.000 0.857 163 N CB -0.448 37.967 38.487 -0.119 0.000 0.997 163 N HN 0.022 nan 8.380 nan 0.000 0.426 164 V N 1.414 121.310 119.914 -0.030 0.000 2.379 164 V HA -0.115 4.026 4.120 0.034 0.000 0.245 164 V C 2.443 178.600 176.094 0.104 0.000 1.044 164 V CA 1.487 63.828 62.300 0.067 0.000 1.036 164 V CB -0.951 30.857 31.823 -0.026 0.000 0.664 164 V HN 0.276 nan 8.190 nan 0.000 0.453 165 A N 0.463 123.292 122.820 0.015 0.000 1.859 165 A HA -0.294 4.046 4.320 0.034 0.000 0.217 165 A C 2.268 179.889 177.584 0.062 0.000 1.198 165 A CA 2.383 54.436 52.037 0.027 0.000 0.629 165 A CB -0.517 18.477 19.000 -0.011 0.000 0.830 165 A HN 0.563 nan 8.150 nan 0.000 0.446 166 K N -0.863 119.554 120.400 0.028 0.000 1.991 166 K HA -0.240 4.100 4.320 0.034 0.000 0.212 166 K C 2.469 179.091 176.600 0.038 0.000 1.049 166 K CA 1.701 58.000 56.287 0.020 0.000 0.932 166 K CB -0.329 32.164 32.500 -0.011 0.000 0.717 166 K HN 0.664 nan 8.250 nan 0.000 0.441 167 Q N -0.159 119.672 119.800 0.050 0.000 2.152 167 Q HA -0.199 4.161 4.340 0.034 0.000 0.206 167 Q C 1.278 177.266 176.000 -0.020 0.000 0.985 167 Q CA 1.719 57.529 55.803 0.011 0.000 0.863 167 Q CB -0.028 28.730 28.738 0.032 0.000 0.904 167 Q HN 0.431 nan 8.270 nan 0.000 0.422 168 W N 0.840 122.117 121.300 -0.039 0.000 3.290 168 W HA 0.166 4.847 4.660 0.035 0.000 0.287 168 W C -0.052 176.450 176.519 -0.028 0.000 1.288 168 W CA 0.135 57.459 57.345 -0.034 0.000 1.725 168 W CB 0.580 30.017 29.460 -0.039 0.000 1.103 168 W HN 0.191 nan 8.180 nan 0.000 0.670 169 Q N 0.243 120.130 119.800 0.144 0.000 2.463 169 Q HA -0.221 4.139 4.340 0.034 0.000 0.299 169 Q C -0.571 175.484 176.000 0.092 0.000 1.353 169 Q CA 0.544 56.397 55.803 0.084 0.000 0.828 169 Q CB -2.655 26.108 28.738 0.042 0.000 1.157 169 Q HN 0.362 nan 8.270 nan 0.000 0.436 170 L N 1.220 122.501 121.223 0.096 0.000 2.260 170 L HA 0.302 4.662 4.340 0.034 0.000 0.289 170 L C 1.146 178.042 176.870 0.044 0.000 1.057 170 L CA -0.407 54.472 54.840 0.065 0.000 0.811 170 L CB 1.029 43.110 42.059 0.037 0.000 1.184 170 L HN 0.261 nan 8.230 nan 0.000 0.429 171 S N 1.930 117.656 115.700 0.042 0.000 2.608 171 S HA 0.183 4.673 4.470 0.034 0.000 0.261 171 S C 1.051 175.673 174.600 0.038 0.000 1.314 171 S CA -0.635 57.587 58.200 0.036 0.000 0.992 171 S CB 1.426 64.648 63.200 0.035 0.000 0.935 171 S HN 0.677 nan 8.310 nan 0.000 0.564 172 R N 0.989 121.510 120.500 0.035 0.000 2.083 172 R HA -0.115 4.245 4.340 0.034 0.000 0.237 172 R C 1.352 177.680 176.300 0.047 0.000 1.137 172 R CA 2.252 58.375 56.100 0.039 0.000 0.951 172 R CB -1.462 28.858 30.300 0.032 0.000 0.851 172 R HN 0.791 nan 8.270 nan 0.000 0.434 173 D N 0.279 120.704 120.400 0.042 0.000 2.116 173 D HA -0.206 4.455 4.640 0.034 0.000 0.193 173 D C 1.701 178.036 176.300 0.058 0.000 0.998 173 D CA 1.735 55.762 54.000 0.044 0.000 0.836 173 D CB -0.320 40.502 40.800 0.037 0.000 0.951 173 D HN 0.581 nan 8.370 nan 0.000 0.449 174 E N 0.318 120.555 120.200 0.061 0.000 2.106 174 E HA -0.195 4.176 4.350 0.034 0.000 0.192 174 E C 1.909 178.572 176.600 0.105 0.000 0.984 174 E CA 0.813 57.260 56.400 0.077 0.000 0.806 174 E CB 0.095 29.832 29.700 0.062 0.000 0.750 174 E HN 0.318 nan 8.360 nan 0.000 0.458 175 Q N 0.105 119.956 119.800 0.085 0.000 2.079 175 Q HA -0.145 4.215 4.340 0.034 0.000 0.200 175 Q C 1.782 177.871 176.000 0.147 0.000 0.974 175 Q CA 1.487 57.351 55.803 0.102 0.000 0.840 175 Q CB 0.094 28.872 28.738 0.067 0.000 0.898 175 Q HN 0.280 nan 8.270 nan 0.000 0.430 176 D N 0.357 120.820 120.400 0.105 0.000 2.144 176 D HA -0.105 4.555 4.640 0.034 0.000 0.200 176 D C 1.719 178.075 176.300 0.093 0.000 0.978 176 D CA 1.210 55.265 54.000 0.091 0.000 0.833 176 D CB -0.167 40.670 40.800 0.061 0.000 0.961 176 D HN 0.249 nan 8.370 nan 0.000 0.470 177 A N 0.281 123.160 122.820 0.098 0.000 1.902 177 A HA -0.175 4.165 4.320 0.034 0.000 0.217 177 A C 2.128 179.768 177.584 0.094 0.000 1.181 177 A CA 0.991 53.077 52.037 0.081 0.000 0.623 177 A CB -1.023 18.027 19.000 0.084 0.000 0.818 177 A HN 0.248 nan 8.150 nan 0.000 0.443 178 F N 0.876 120.838 119.950 0.019 0.000 2.069 178 F HA -0.115 4.432 4.527 0.033 0.000 0.298 178 F C 2.601 178.409 175.800 0.014 0.000 1.113 178 F CA 1.454 59.465 58.000 0.018 0.000 1.214 178 F CB -0.446 38.569 39.000 0.024 0.000 0.978 178 F HN 0.261 nan 8.300 nan 0.000 0.474 179 A N -0.186 122.748 122.820 0.190 0.000 1.883 179 A HA -0.181 4.159 4.320 0.034 0.000 0.217 179 A C 2.264 179.834 177.584 -0.023 0.000 1.186 179 A CA 2.283 54.373 52.037 0.089 0.000 0.624 179 A CB -1.436 17.635 19.000 0.118 0.000 0.822 179 A HN 0.280 nan 8.150 nan 0.000 0.444 180 V N -0.224 119.682 119.914 -0.013 0.000 2.427 180 V HA -0.209 3.931 4.120 0.034 0.000 0.248 180 V C 2.980 179.026 176.094 -0.079 0.000 1.051 180 V CA 1.821 64.098 62.300 -0.039 0.000 1.048 180 V CB -1.261 30.551 31.823 -0.018 0.000 0.666 180 V HN 0.615 nan 8.190 nan 0.000 0.456 181 A N -0.727 122.026 122.820 -0.112 0.000 2.015 181 A HA -0.195 4.145 4.320 0.034 0.000 0.219 181 A C 2.523 179.994 177.584 -0.189 0.000 1.163 181 A CA 1.901 53.850 52.037 -0.146 0.000 0.646 181 A CB -0.593 18.298 19.000 -0.182 0.000 0.806 181 A HN 0.466 nan 8.150 nan 0.000 0.448 182 S N -0.962 114.591 115.700 -0.244 0.000 2.356 182 S HA -0.192 4.298 4.470 0.034 0.000 0.223 182 S C 2.232 176.763 174.600 -0.115 0.000 1.032 182 S CA 1.550 59.626 58.200 -0.206 0.000 1.005 182 S CB -0.334 62.748 63.200 -0.197 0.000 0.867 182 S HN 0.603 nan 8.310 nan 0.000 0.449 183 Q N 1.202 120.941 119.800 -0.102 0.000 2.030 183 Q HA -0.089 4.272 4.340 0.034 0.000 0.204 183 Q C 2.023 177.966 176.000 -0.096 0.000 0.986 183 Q CA 1.699 57.445 55.803 -0.094 0.000 0.843 183 Q CB -0.998 27.686 28.738 -0.090 0.000 0.904 183 Q HN 0.693 nan 8.270 nan 0.000 0.420 184 N N 0.316 118.962 118.700 -0.091 0.000 2.166 184 N HA -0.138 4.623 4.740 0.034 0.000 0.186 184 N C 1.776 177.236 175.510 -0.083 0.000 1.019 184 N CA 0.819 53.817 53.050 -0.086 0.000 0.856 184 N CB 0.033 38.477 38.487 -0.073 0.000 0.993 184 N HN 0.185 nan 8.380 nan 0.000 0.426 185 K N 0.652 121.003 120.400 -0.081 0.000 2.057 185 K HA -0.015 4.325 4.320 0.034 0.000 0.206 185 K C 2.121 178.701 176.600 -0.033 0.000 1.050 185 K CA 1.029 57.274 56.287 -0.069 0.000 0.935 185 K CB -0.057 32.396 32.500 -0.078 0.000 0.715 185 K HN 0.146 nan 8.250 nan 0.000 0.439 186 A N 1.447 124.269 122.820 0.005 0.000 1.969 186 A HA -0.166 4.174 4.320 0.034 0.000 0.218 186 A C 2.023 179.671 177.584 0.106 0.000 1.169 186 A CA 1.181 53.300 52.037 0.138 0.000 0.635 186 A CB -0.266 18.805 19.000 0.119 0.000 0.810 186 A HN 0.268 nan 8.150 nan 0.000 0.445 187 E N 0.027 120.191 120.200 -0.060 0.000 2.106 187 E HA -0.130 4.240 4.350 0.034 0.000 0.192 187 E C 2.193 178.726 176.600 -0.113 0.000 0.984 187 E CA 0.971 57.263 56.400 -0.180 0.000 0.806 187 E CB -0.161 29.353 29.700 -0.309 0.000 0.750 187 E HN 0.534 nan 8.360 nan 0.000 0.458 188 A N 1.185 123.953 122.820 -0.087 0.000 1.898 188 A HA -0.063 4.278 4.320 0.034 0.000 0.216 188 A C 2.361 179.884 177.584 -0.102 0.000 1.181 188 A CA 1.764 53.752 52.037 -0.082 0.000 0.620 188 A CB -0.565 18.388 19.000 -0.078 0.000 0.819 188 A HN 0.344 nan 8.150 nan 0.000 0.442 189 A N -0.852 121.883 122.820 -0.141 0.000 1.930 189 A HA -0.159 4.181 4.320 0.034 0.000 0.217 189 A C 2.174 179.568 177.584 -0.318 0.000 1.175 189 A CA 1.727 53.567 52.037 -0.329 0.000 0.627 189 A CB -0.526 18.138 19.000 -0.561 0.000 0.815 189 A HN 0.674 nan 8.150 nan 0.000 0.443 190 Q N -0.040 119.751 119.800 -0.014 0.000 1.993 190 Q HA -0.211 4.149 4.340 0.034 0.000 0.202 190 Q C 1.953 177.989 176.000 0.060 0.000 0.984 190 Q CA 2.043 57.958 55.803 0.187 0.000 0.837 190 Q CB -0.173 28.720 28.738 0.259 0.000 0.902 190 Q HN 0.628 nan 8.270 nan 0.000 0.423 191 K N 0.069 120.483 120.400 0.024 0.000 2.152 191 K HA -0.142 4.198 4.320 0.034 0.000 0.206 191 K C 1.311 177.903 176.600 -0.014 0.000 1.048 191 K CA 1.329 57.627 56.287 0.018 0.000 0.933 191 K CB 0.096 32.603 32.500 0.013 0.000 0.721 191 K HN 0.271 nan 8.250 nan 0.000 0.447 192 D N -0.842 119.525 120.400 -0.055 0.000 2.349 192 D HA 0.028 4.688 4.640 0.034 0.000 0.224 192 D C 0.858 177.117 176.300 -0.068 0.000 1.029 192 D CA 0.769 54.731 54.000 -0.064 0.000 0.879 192 D CB 0.625 41.372 40.800 -0.088 0.000 0.906 192 D HN 0.389 nan 8.370 nan 0.000 0.528 193 G N 1.034 109.793 108.800 -0.067 0.000 2.131 193 G HA2 -0.328 3.653 3.960 0.034 0.000 0.223 193 G HA3 -0.328 3.653 3.960 0.034 0.000 0.223 193 G C 1.188 176.025 174.900 -0.105 0.000 0.990 193 G CA 0.002 45.071 45.100 -0.052 0.000 0.671 193 G HN 0.291 nan 8.290 nan 0.000 0.521 194 R N -1.096 119.269 120.500 -0.224 0.000 2.189 194 R HA 0.070 4.430 4.340 0.034 0.000 0.223 194 R C 1.593 177.693 176.300 -0.333 0.000 1.092 194 R CA 1.324 57.224 56.100 -0.334 0.000 0.989 194 R CB -0.212 29.800 30.300 -0.480 0.000 0.876 194 R HN 0.455 nan 8.270 nan 0.000 0.457 195 F N 0.264 120.190 119.950 -0.041 0.000 2.746 195 F HA 0.121 4.666 4.527 0.029 0.000 0.297 195 F C 2.119 177.863 175.800 -0.094 0.000 1.113 195 F CA 0.062 58.029 58.000 -0.055 0.000 1.367 195 F CB -0.126 38.859 39.000 -0.024 0.000 1.111 195 F HN -0.140 nan 8.300 nan 0.000 0.590 196 K N 0.794 121.226 120.400 0.053 0.000 2.063 196 K HA -0.191 4.149 4.320 0.034 0.000 0.208 196 K C 1.368 177.898 176.600 -0.117 0.000 1.048 196 K CA 2.075 58.353 56.287 -0.014 0.000 0.928 196 K CB -0.149 32.345 32.500 -0.011 0.000 0.713 196 K HN 0.088 nan 8.250 nan 0.000 0.442 197 D N 0.841 121.117 120.400 -0.207 0.000 2.097 197 D HA -0.204 4.457 4.640 0.034 0.000 0.195 197 D C 1.928 177.759 176.300 -0.781 0.000 0.989 197 D CA 1.655 55.416 54.000 -0.399 0.000 0.827 197 D CB -0.198 40.362 40.800 -0.401 0.000 0.966 197 D HN 0.614 nan 8.370 nan 0.000 0.456 198 E N 0.675 120.351 120.200 -0.875 0.000 2.152 198 E HA -0.104 4.267 4.350 0.034 0.000 0.192 198 E C 0.859 177.319 176.600 -0.232 0.000 0.983 198 E CA 0.298 56.251 56.400 -0.744 0.000 0.818 198 E CB -0.068 29.467 29.700 -0.274 0.000 0.758 198 E HN 0.205 nan 8.360 nan 0.000 0.467 199 I N 2.094 122.597 120.570 -0.111 0.000 2.575 199 I HA 0.033 4.223 4.170 0.034 0.000 0.285 199 I C -0.253 175.852 176.117 -0.021 0.000 1.085 199 I CA -0.416 60.871 61.300 -0.021 0.000 1.403 199 I CB 1.759 39.775 38.000 0.026 0.000 1.409 199 I HN -0.045 nan 8.210 nan 0.000 0.557 200 V N 8.977 128.903 119.914 0.021 0.000 2.398 200 V HA 0.472 4.612 4.120 0.034 0.000 0.286 200 V C -2.217 173.925 176.094 0.078 0.000 1.026 200 V CA -2.138 60.184 62.300 0.036 0.000 0.868 200 V CB 1.629 33.479 31.823 0.045 0.000 0.982 200 V HN 0.531 nan 8.190 nan 0.000 0.443 201 P HA 0.167 nan 4.420 nan 0.000 0.268 201 P C -1.240 176.140 177.300 0.133 0.000 1.204 201 P CA 0.226 63.386 63.100 0.100 0.000 0.768 201 P CB 0.199 31.927 31.700 0.047 0.000 0.842 202 F N 3.983 123.979 119.950 0.078 0.000 2.458 202 F HA 0.451 4.990 4.527 0.022 0.000 0.336 202 F C -0.605 175.243 175.800 0.080 0.000 1.114 202 F CA -1.049 56.983 58.000 0.052 0.000 0.987 202 F CB 0.828 39.833 39.000 0.008 0.000 1.130 202 F HN 0.082 nan 8.300 nan 0.000 0.458 203 I N 7.580 127.577 120.570 -0.955 0.000 2.291 203 I HA 0.158 4.349 4.170 0.034 0.000 0.290 203 I C -0.367 175.380 176.117 -0.618 0.000 1.050 203 I CA -0.625 60.339 61.300 -0.559 0.000 1.245 203 I CB 0.821 38.571 38.000 -0.416 0.000 1.405 203 I HN 0.273 nan 8.210 nan 0.000 0.478 204 V N 7.836 127.683 119.914 -0.112 0.000 2.381 204 V HA 0.067 4.207 4.120 0.034 0.000 0.257 204 V C 0.929 177.032 176.094 0.015 0.000 1.057 204 V CA -0.718 61.656 62.300 0.124 0.000 1.013 204 V CB -0.272 31.712 31.823 0.269 0.000 1.069 204 V HN 0.501 nan 8.190 nan 0.000 0.484 205 K N 4.561 124.951 120.400 -0.016 0.000 2.419 205 K HA 0.213 4.554 4.320 0.034 0.000 0.282 205 K C 0.587 177.197 176.600 0.016 0.000 1.056 205 K CA 0.262 56.538 56.287 -0.019 0.000 1.035 205 K CB 0.938 33.427 32.500 -0.019 0.000 0.921 205 K HN 0.808 nan 8.250 nan 0.000 0.472 206 G N 2.066 110.871 108.800 0.007 0.000 2.887 206 G HA2 0.345 4.326 3.960 0.034 0.000 0.277 206 G HA3 0.345 4.326 3.960 0.034 0.000 0.277 206 G C 0.690 175.594 174.900 0.006 0.000 1.346 206 G CA -0.474 44.634 45.100 0.014 0.000 1.058 206 G HN 0.494 nan 8.290 nan 0.000 0.535 207 R N -0.711 119.793 120.500 0.007 0.000 2.144 207 R HA 0.213 4.574 4.340 0.034 0.000 0.195 207 R C 0.677 176.977 176.300 0.001 0.000 1.077 207 R CA 0.267 56.369 56.100 0.004 0.000 1.120 207 R CB -0.019 30.285 30.300 0.006 0.000 1.060 207 R HN 0.346 nan 8.270 nan 0.000 0.520 208 K N 1.746 122.147 120.400 0.002 0.000 2.994 208 K HA 0.302 4.643 4.320 0.034 0.000 0.231 208 K C -0.382 176.218 176.600 -0.001 0.000 1.174 208 K CA 0.376 56.663 56.287 -0.000 0.000 1.221 208 K CB 0.733 33.234 32.500 0.000 0.000 1.166 208 K HN 0.524 nan 8.250 nan 0.000 0.453 209 G N 1.457 110.256 108.800 -0.002 0.000 2.742 209 G HA2 -0.130 3.851 3.960 0.034 0.000 0.686 209 G HA3 -0.130 3.851 3.960 0.034 0.000 0.686 209 G C -1.548 173.350 174.900 -0.003 0.000 1.220 209 G CA -1.106 43.992 45.100 -0.004 0.000 0.783 209 G HN 0.148 nan 8.290 nan 0.000 0.646 210 D N 0.253 120.647 120.400 -0.010 0.000 2.210 210 D HA 0.658 5.318 4.640 0.034 0.000 0.249 210 D C 0.596 176.890 176.300 -0.011 0.000 1.062 210 D CA 0.176 54.166 54.000 -0.017 0.000 0.891 210 D CB 1.537 42.316 40.800 -0.036 0.000 1.186 210 D HN 0.488 nan 8.370 nan 0.000 0.432 211 I N 1.048 121.618 120.570 0.000 0.000 2.465 211 I HA 0.181 4.371 4.170 0.034 0.000 0.291 211 I C 0.070 176.199 176.117 0.019 0.000 1.014 211 I CA -0.575 60.734 61.300 0.014 0.000 1.093 211 I CB 2.108 40.128 38.000 0.032 0.000 1.267 211 I HN 0.020 nan 8.210 nan 0.000 0.431 212 T N 5.567 120.129 114.554 0.014 0.000 2.744 212 T HA 0.407 4.777 4.350 0.034 0.000 0.291 212 T C -0.207 174.534 174.700 0.068 0.000 0.957 212 T CA -0.359 61.754 62.100 0.022 0.000 1.002 212 T CB 1.135 70.003 68.868 0.000 0.000 0.919 212 T HN 0.180 nan 8.240 nan 0.000 0.468 213 V N 4.629 124.632 119.914 0.148 0.000 2.384 213 V HA 0.399 4.539 4.120 0.034 0.000 0.287 213 V C 0.188 176.380 176.094 0.163 0.000 1.020 213 V CA -0.698 61.693 62.300 0.151 0.000 0.850 213 V CB 1.489 33.444 31.823 0.219 0.000 0.987 213 V HN 1.026 nan 8.190 nan 0.000 0.436 214 D N 2.576 123.031 120.400 0.091 0.000 2.563 214 D HA 0.358 5.019 4.640 0.034 0.000 0.256 214 D C -0.007 176.331 176.300 0.065 0.000 1.400 214 D CA 0.172 54.224 54.000 0.086 0.000 0.800 214 D CB 0.830 41.669 40.800 0.065 0.000 1.145 214 D HN 0.567 nan 8.370 nan 0.000 0.501 215 A N 0.152 122.999 122.820 0.046 0.000 2.371 215 A HA 0.495 4.835 4.320 0.034 0.000 0.311 215 A C -0.781 176.804 177.584 0.001 0.000 1.068 215 A CA -0.749 51.309 52.037 0.035 0.000 0.744 215 A CB 1.166 20.195 19.000 0.049 0.000 1.239 215 A HN -0.003 nan 8.150 nan 0.000 0.435 216 D N 2.353 122.737 120.400 -0.027 0.000 2.389 216 D HA 0.043 4.703 4.640 0.034 0.000 0.263 216 D C 1.148 177.450 176.300 0.003 0.000 1.255 216 D CA 0.518 54.484 54.000 -0.056 0.000 0.914 216 D CB 0.878 41.569 40.800 -0.181 0.000 1.116 216 D HN 0.761 nan 8.370 nan 0.000 0.502 217 E N 1.904 122.100 120.200 -0.007 0.000 2.435 217 E HA -0.196 4.174 4.350 0.034 0.000 0.195 217 E C 1.262 177.924 176.600 0.103 0.000 1.029 217 E CA 0.316 56.729 56.400 0.022 0.000 0.865 217 E CB -0.083 29.594 29.700 -0.039 0.000 0.833 217 E HN 0.459 nan 8.360 nan 0.000 0.510 218 Y N 1.843 122.127 120.300 -0.028 0.000 2.395 218 Y HA 0.163 4.733 4.550 0.033 0.000 0.293 218 Y C 0.657 176.568 175.900 0.017 0.000 1.123 218 Y CA -0.458 57.639 58.100 -0.005 0.000 1.227 218 Y CB 0.167 38.621 38.460 -0.011 0.000 1.012 218 Y HN -0.110 nan 8.280 nan 0.000 0.552 219 I N 3.883 124.462 120.570 0.014 0.000 2.826 219 I HA -0.113 4.078 4.170 0.034 0.000 0.295 219 I C 0.204 176.324 176.117 0.005 0.000 1.213 219 I CA 0.629 61.902 61.300 -0.046 0.000 1.436 219 I CB 0.255 38.249 38.000 -0.011 0.000 1.348 219 I HN 0.134 nan 8.210 nan 0.000 0.570 220 R N 5.076 125.533 120.500 -0.073 0.000 2.294 220 R HA 0.493 4.853 4.340 0.034 0.000 0.319 220 R C -1.083 175.244 176.300 0.045 0.000 0.984 220 R CA -0.953 55.158 56.100 0.018 0.000 0.861 220 R CB 0.718 30.977 30.300 -0.069 0.000 1.104 220 R HN 0.452 nan 8.270 nan 0.000 0.451 221 H N 1.056 120.098 119.070 -0.048 0.000 2.580 221 H HA 0.275 4.850 4.556 0.033 0.000 0.322 221 H C 1.132 176.442 175.328 -0.030 0.000 1.082 221 H CA 0.556 56.586 56.048 -0.030 0.000 1.383 221 H CB 1.478 31.228 29.762 -0.020 0.000 1.450 221 H HN 1.009 nan 8.280 nan 0.000 0.505 222 G N 1.876 110.702 108.800 0.044 0.000 2.221 222 G HA2 -0.191 3.789 3.960 0.034 0.000 0.265 222 G HA3 -0.191 3.789 3.960 0.034 0.000 0.265 222 G C 0.438 175.339 174.900 0.002 0.000 1.041 222 G CA 0.005 45.117 45.100 0.020 0.000 0.807 222 G HN 0.940 nan 8.290 nan 0.000 0.502 223 A N 0.265 123.075 122.820 -0.016 0.000 2.546 223 A HA 0.590 4.930 4.320 0.034 0.000 0.243 223 A C 1.062 178.636 177.584 -0.017 0.000 1.063 223 A CA 1.408 53.431 52.037 -0.023 0.000 0.757 223 A CB 0.183 19.158 19.000 -0.042 0.000 0.991 223 A HN 2.006 nan 8.150 nan 0.000 0.503 224 T N 0.786 115.334 114.554 -0.011 0.000 2.888 224 T HA 0.448 4.818 4.350 0.034 0.000 0.284 224 T C 0.786 175.484 174.700 -0.003 0.000 1.017 224 T CA -0.601 61.495 62.100 -0.006 0.000 1.022 224 T CB 1.105 69.972 68.868 -0.003 0.000 1.013 224 T HN 0.583 nan 8.240 nan 0.000 0.465 225 L N 1.362 122.585 121.223 0.000 0.000 2.093 225 L HA 0.076 4.437 4.340 0.034 0.000 0.208 225 L C 1.922 178.796 176.870 0.008 0.000 1.085 225 L CA 1.875 56.718 54.840 0.006 0.000 0.755 225 L CB -0.886 41.178 42.059 0.009 0.000 0.904 225 L HN 0.758 nan 8.230 nan 0.000 0.435 226 D N -0.765 119.638 120.400 0.005 0.000 2.123 226 D HA -0.176 4.484 4.640 0.034 0.000 0.196 226 D C 2.372 178.675 176.300 0.005 0.000 0.992 226 D CA 1.692 55.695 54.000 0.006 0.000 0.833 226 D CB -0.160 40.642 40.800 0.004 0.000 0.954 226 D HN 0.559 nan 8.370 nan 0.000 0.455 227 S N -0.002 115.699 115.700 0.003 0.000 2.383 227 S HA -0.162 4.328 4.470 0.034 0.000 0.227 227 S C 2.001 176.604 174.600 0.004 0.000 1.026 227 S CA 0.864 59.065 58.200 0.002 0.000 0.981 227 S CB -0.243 62.957 63.200 -0.001 0.000 0.818 227 S HN 0.066 nan 8.310 nan 0.000 0.472 228 M N 2.920 122.524 119.600 0.007 0.000 2.067 228 M HA 0.172 4.672 4.480 0.034 0.000 0.260 228 M C 2.236 178.546 176.300 0.018 0.000 1.069 228 M CA 1.776 57.084 55.300 0.014 0.000 1.117 228 M CB -1.071 31.541 32.600 0.019 0.000 1.334 228 M HN 0.404 nan 8.290 nan 0.000 0.407 229 A N -0.836 121.994 122.820 0.017 0.000 2.125 229 A HA -0.139 4.201 4.320 0.034 0.000 0.219 229 A C 1.922 179.513 177.584 0.012 0.000 1.156 229 A CA 1.552 53.599 52.037 0.017 0.000 0.671 229 A CB -0.694 18.316 19.000 0.016 0.000 0.794 229 A HN 0.623 nan 8.150 nan 0.000 0.459 230 K N -0.658 119.747 120.400 0.008 0.000 2.374 230 K HA 0.321 4.661 4.320 0.034 0.000 0.196 230 K C -0.136 176.465 176.600 0.002 0.000 1.023 230 K CA -0.220 56.070 56.287 0.005 0.000 1.103 230 K CB 0.131 32.633 32.500 0.003 0.000 0.848 230 K HN 0.394 nan 8.250 nan 0.000 0.528 231 L N 1.638 122.864 121.223 0.004 0.000 2.461 231 L HA 0.124 4.485 4.340 0.034 0.000 0.272 231 L C 0.374 177.240 176.870 -0.006 0.000 1.197 231 L CA -0.220 54.619 54.840 -0.001 0.000 0.836 231 L CB 0.475 42.536 42.059 0.004 0.000 1.105 231 L HN 0.021 nan 8.230 nan 0.000 0.477 232 R N 2.235 122.724 120.500 -0.018 0.000 2.500 232 R HA 0.348 4.708 4.340 0.034 0.000 0.277 232 R C -2.321 173.954 176.300 -0.042 0.000 1.026 232 R CA -1.518 54.567 56.100 -0.025 0.000 1.058 232 R CB 0.539 30.821 30.300 -0.031 0.000 1.078 232 R HN 0.323 nan 8.270 nan 0.000 0.509 233 P HA -0.021 nan 4.420 nan 0.000 0.264 233 P C -0.550 176.672 177.300 -0.130 0.000 1.193 233 P CA 0.341 63.413 63.100 -0.047 0.000 0.763 233 P CB 1.041 32.731 31.700 -0.017 0.000 0.810 234 A N 2.190 124.860 122.820 -0.250 0.000 2.030 234 A HA 0.042 4.382 4.320 0.034 0.000 0.215 234 A C 1.042 178.149 177.584 -0.794 0.000 1.164 234 A CA 1.108 52.793 52.037 -0.588 0.000 0.697 234 A CB -0.716 17.720 19.000 -0.940 0.000 0.827 234 A HN 0.500 nan 8.150 nan 0.000 0.457 235 F N -1.024 118.883 119.950 -0.071 0.000 2.619 235 F HA 0.260 4.807 4.527 0.033 0.000 0.281 235 F C 0.309 176.069 175.800 -0.066 0.000 1.065 235 F CA -0.459 57.489 58.000 -0.086 0.000 1.304 235 F CB 0.468 39.388 39.000 -0.133 0.000 1.059 235 F HN 0.048 nan 8.300 nan 0.000 0.648 236 D N 0.569 121.026 120.400 0.095 0.000 2.414 236 D HA 0.199 4.859 4.640 0.034 0.000 0.232 236 D C 0.823 177.129 176.300 0.010 0.000 1.070 236 D CA -0.140 53.881 54.000 0.034 0.000 0.839 236 D CB 1.581 42.386 40.800 0.010 0.000 1.079 236 D HN -0.254 nan 8.370 nan 0.000 0.521 237 K N 1.934 122.336 120.400 0.004 0.000 2.173 237 K HA -0.186 4.154 4.320 0.034 0.000 0.207 237 K C 0.921 177.519 176.600 -0.004 0.000 1.046 237 K CA 1.283 57.567 56.287 -0.006 0.000 0.929 237 K CB -0.062 32.437 32.500 -0.002 0.000 0.720 237 K HN 0.697 nan 8.250 nan 0.000 0.453 238 E N -1.012 119.187 120.200 -0.001 0.000 2.939 238 E HA 0.290 4.661 4.350 0.034 0.000 0.215 238 E C 0.503 177.103 176.600 0.001 0.000 1.025 238 E CA -0.429 55.971 56.400 -0.000 0.000 1.259 238 E CB 0.320 30.020 29.700 -0.000 0.000 1.228 238 E HN 0.088 nan 8.360 nan 0.000 0.443 239 G N -0.086 108.716 108.800 0.004 0.000 2.509 239 G HA2 0.197 4.177 3.960 0.034 0.000 0.269 239 G HA3 0.197 4.177 3.960 0.034 0.000 0.269 239 G C 0.274 175.183 174.900 0.015 0.000 1.416 239 G CA 0.010 45.115 45.100 0.009 0.000 1.052 239 G HN 0.129 nan 8.290 nan 0.000 0.542 240 T N -1.429 113.140 114.554 0.025 0.000 3.009 240 T HA 0.221 4.591 4.350 0.034 0.000 0.267 240 T C 0.284 175.020 174.700 0.059 0.000 0.942 240 T CA -0.115 62.005 62.100 0.033 0.000 0.883 240 T CB 0.200 69.081 68.868 0.021 0.000 1.192 240 T HN 0.159 nan 8.240 nan 0.000 0.524 241 V N 3.830 123.797 119.914 0.089 0.000 2.461 241 V HA 0.533 4.674 4.120 0.034 0.000 0.275 241 V C 0.723 176.911 176.094 0.156 0.000 1.047 241 V CA -0.252 62.148 62.300 0.167 0.000 0.955 241 V CB 0.970 32.930 31.823 0.229 0.000 0.988 241 V HN 0.583 nan 8.190 nan 0.000 0.471 242 T N 1.756 116.398 114.554 0.147 0.000 2.773 242 T HA 0.691 5.061 4.350 0.034 0.000 0.278 242 T C 1.036 175.793 174.700 0.095 0.000 1.011 242 T CA -0.043 62.095 62.100 0.063 0.000 1.014 242 T CB 1.911 70.803 68.868 0.039 0.000 1.293 242 T HN 0.570 nan 8.240 nan 0.000 0.554 243 A N 0.014 122.848 122.820 0.023 0.000 1.969 243 A HA 0.271 4.611 4.320 0.034 0.000 0.218 243 A C 2.284 179.918 177.584 0.083 0.000 1.169 243 A CA 1.674 53.741 52.037 0.051 0.000 0.635 243 A CB -1.550 17.462 19.000 0.020 0.000 0.810 243 A HN 1.106 nan 8.150 nan 0.000 0.445 244 G N 0.696 109.533 108.800 0.062 0.000 2.421 244 G HA2 -0.185 3.795 3.960 0.034 0.000 0.217 244 G HA3 -0.185 3.795 3.960 0.034 0.000 0.217 244 G C 1.088 176.037 174.900 0.081 0.000 1.143 244 G CA 1.129 46.260 45.100 0.052 0.000 0.784 244 G HN 0.756 nan 8.290 nan 0.000 0.541 245 N N 0.118 118.890 118.700 0.120 0.000 2.230 245 N HA 0.444 5.204 4.740 0.034 0.000 0.202 245 N C 0.320 175.953 175.510 0.205 0.000 1.119 245 N CA 0.245 53.389 53.050 0.157 0.000 0.851 245 N CB 0.385 38.960 38.487 0.147 0.000 0.990 245 N HN 0.271 nan 8.380 nan 0.000 0.497 246 A N 0.038 122.980 122.820 0.203 0.000 2.330 246 A HA 0.729 5.069 4.320 0.034 0.000 0.329 246 A C 0.364 177.961 177.584 0.022 0.000 1.135 246 A CA -0.501 51.636 52.037 0.166 0.000 0.817 246 A CB 0.755 19.998 19.000 0.405 0.000 1.269 246 A HN 0.375 nan 8.150 nan 0.000 0.469 247 S N 0.146 115.725 115.700 -0.202 0.000 2.617 247 S HA 0.574 5.064 4.470 0.034 0.000 0.255 247 S C 0.650 175.285 174.600 0.058 0.000 1.318 247 S CA 0.016 58.184 58.200 -0.053 0.000 0.978 247 S CB 0.450 63.560 63.200 -0.149 0.000 0.961 247 S HN 1.485 nan 8.310 nan 0.000 0.582 248 G N -1.033 107.811 108.800 0.073 0.000 2.753 248 G HA2 0.605 4.586 3.960 0.034 0.000 0.285 248 G HA3 0.605 4.586 3.960 0.034 0.000 0.285 248 G C -1.112 173.671 174.900 -0.196 0.000 1.344 248 G CA -1.282 43.771 45.100 -0.078 0.000 1.050 248 G HN 0.692 nan 8.290 nan 0.000 0.532 249 L N 1.008 122.045 121.223 -0.309 0.000 2.265 249 L HA 0.435 4.795 4.340 0.034 0.000 0.289 249 L C -0.474 176.245 176.870 -0.252 0.000 1.033 249 L CA -0.474 54.137 54.840 -0.381 0.000 0.814 249 L CB 1.066 42.600 42.059 -0.876 0.000 1.203 249 L HN 0.468 nan 8.230 nan 0.000 0.423 250 N N 1.115 119.721 118.700 -0.157 0.000 2.647 250 N HA 0.490 5.250 4.740 0.034 0.000 0.266 250 N C -1.739 173.776 175.510 0.009 0.000 1.373 250 N CA -0.895 52.107 53.050 -0.079 0.000 0.807 250 N CB 1.948 40.337 38.487 -0.162 0.000 1.513 250 N HN 0.375 nan 8.380 nan 0.000 0.505 251 D N -0.414 120.024 120.400 0.064 0.000 2.342 251 D HA 0.756 5.416 4.640 0.034 0.000 0.243 251 D C -0.030 176.345 176.300 0.124 0.000 1.019 251 D CA -0.245 53.816 54.000 0.102 0.000 0.864 251 D CB 1.858 42.784 40.800 0.210 0.000 1.315 251 D HN 0.663 nan 8.370 nan 0.000 0.468 252 G N -0.852 107.947 108.800 -0.001 0.000 2.321 252 G HA2 0.600 4.580 3.960 0.034 0.000 0.298 252 G HA3 0.600 4.580 3.960 0.034 0.000 0.298 252 G C -1.983 172.848 174.900 -0.116 0.000 1.385 252 G CA -0.201 44.869 45.100 -0.049 0.000 0.856 252 G HN 0.636 nan 8.290 nan 0.000 0.584 253 A N -1.190 121.557 122.820 -0.122 0.000 2.556 253 A HA 1.176 5.516 4.320 0.034 0.000 0.294 253 A C -0.271 177.281 177.584 -0.053 0.000 1.091 253 A CA 0.251 52.227 52.037 -0.102 0.000 0.704 253 A CB 1.582 20.492 19.000 -0.150 0.000 1.300 253 A HN 2.675 nan 8.150 nan 0.000 0.406 254 A N -0.515 122.284 122.820 -0.036 0.000 2.594 254 A HA 1.014 5.354 4.320 0.034 0.000 0.296 254 A C -0.550 177.028 177.584 -0.010 0.000 1.061 254 A CA 0.218 52.253 52.037 -0.003 0.000 0.689 254 A CB 0.787 19.794 19.000 0.011 0.000 1.280 254 A HN 2.760 nan 8.150 nan 0.000 0.406 255 A N -0.257 122.568 122.820 0.009 0.000 2.536 255 A HA 1.081 5.422 4.320 0.034 0.000 0.293 255 A C -0.679 176.912 177.584 0.013 0.000 1.119 255 A CA -0.015 52.017 52.037 -0.008 0.000 0.654 255 A CB 0.576 19.562 19.000 -0.024 0.000 1.291 255 A HN 2.723 nan 8.150 nan 0.000 0.439 256 A N -0.225 122.587 122.820 -0.013 0.000 2.549 256 A HA 0.708 5.048 4.320 0.034 0.000 0.297 256 A C -1.412 176.159 177.584 -0.022 0.000 1.061 256 A CA -0.309 51.721 52.037 -0.011 0.000 0.690 256 A CB 1.252 20.238 19.000 -0.023 0.000 1.287 256 A HN 1.818 nan 8.150 nan 0.000 0.402 257 L N 3.347 124.562 121.223 -0.013 0.000 2.272 257 L HA 0.607 4.967 4.340 0.034 0.000 0.289 257 L C -1.526 175.333 176.870 -0.018 0.000 1.032 257 L CA -0.809 54.023 54.840 -0.014 0.000 0.810 257 L CB 0.760 42.819 42.059 -0.001 0.000 1.205 257 L HN 0.572 nan 8.230 nan 0.000 0.422 258 L N 6.274 127.483 121.223 -0.022 0.000 2.334 258 L HA 0.676 5.036 4.340 0.034 0.000 0.273 258 L C 0.067 176.930 176.870 -0.011 0.000 1.013 258 L CA -0.455 54.373 54.840 -0.020 0.000 0.816 258 L CB 1.457 43.498 42.059 -0.030 0.000 1.278 258 L HN 0.839 nan 8.230 nan 0.000 0.431 259 M N -0.258 119.338 119.600 -0.007 0.000 2.949 259 M HA 0.540 5.040 4.480 0.034 0.000 0.270 259 M C -0.425 175.877 176.300 0.003 0.000 1.221 259 M CA -0.779 54.521 55.300 -0.000 0.000 0.818 259 M CB 1.998 34.599 32.600 0.002 0.000 1.635 259 M HN 0.419 nan 8.290 nan 0.000 0.492 260 S N -0.471 115.233 115.700 0.007 0.000 2.593 260 S HA 0.157 4.647 4.470 0.034 0.000 0.269 260 S C 0.648 175.254 174.600 0.009 0.000 1.334 260 S CA 0.346 58.551 58.200 0.009 0.000 1.015 260 S CB 1.303 64.510 63.200 0.011 0.000 0.912 260 S HN 0.950 nan 8.310 nan 0.000 0.541 261 E N 1.623 121.830 120.200 0.012 0.000 2.077 261 E HA -0.166 4.204 4.350 0.034 0.000 0.193 261 E C 2.104 178.711 176.600 0.011 0.000 0.989 261 E CA 1.224 57.631 56.400 0.012 0.000 0.800 261 E CB -0.572 29.138 29.700 0.016 0.000 0.746 261 E HN 0.869 nan 8.360 nan 0.000 0.452 262 A N 0.880 123.707 122.820 0.012 0.000 1.969 262 A HA -0.224 4.117 4.320 0.034 0.000 0.218 262 A C 1.993 179.583 177.584 0.010 0.000 1.169 262 A CA 1.727 53.771 52.037 0.011 0.000 0.635 262 A CB -0.517 18.490 19.000 0.011 0.000 0.810 262 A HN 0.431 nan 8.150 nan 0.000 0.445 263 E N 0.199 120.404 120.200 0.009 0.000 2.046 263 E HA -0.001 4.369 4.350 0.034 0.000 0.190 263 E C 2.004 178.608 176.600 0.008 0.000 0.982 263 E CA 1.377 57.782 56.400 0.008 0.000 0.800 263 E CB -0.432 29.273 29.700 0.008 0.000 0.756 263 E HN 0.418 nan 8.360 nan 0.000 0.449 264 A N 0.552 123.376 122.820 0.007 0.000 1.892 264 A HA -0.274 4.066 4.320 0.034 0.000 0.218 264 A C 2.491 180.079 177.584 0.007 0.000 1.188 264 A CA 2.286 54.327 52.037 0.006 0.000 0.631 264 A CB -1.318 17.684 19.000 0.005 0.000 0.822 264 A HN 0.388 nan 8.150 nan 0.000 0.447 265 S N -0.696 115.009 115.700 0.008 0.000 2.368 265 S HA -0.191 4.299 4.470 0.034 0.000 0.225 265 S C 2.157 176.761 174.600 0.008 0.000 1.030 265 S CA 1.436 59.641 58.200 0.008 0.000 0.999 265 S CB -0.371 62.834 63.200 0.009 0.000 0.844 265 S HN 0.619 nan 8.310 nan 0.000 0.459 266 R N 0.343 120.848 120.500 0.008 0.000 2.127 266 R HA 0.043 4.403 4.340 0.034 0.000 0.238 266 R C 2.316 178.620 176.300 0.008 0.000 1.134 266 R CA 1.284 57.388 56.100 0.008 0.000 0.975 266 R CB -0.239 30.066 30.300 0.008 0.000 0.865 266 R HN 0.407 nan 8.270 nan 0.000 0.447 267 R N -0.299 120.205 120.500 0.008 0.000 2.310 267 R HA 0.069 4.429 4.340 0.034 0.000 0.202 267 R C 0.904 177.209 176.300 0.008 0.000 0.933 267 R CA 0.537 56.642 56.100 0.008 0.000 1.054 267 R CB 0.468 30.773 30.300 0.008 0.000 0.985 267 R HN 0.381 nan 8.270 nan 0.000 0.489 268 G N 1.702 110.507 108.800 0.008 0.000 2.160 268 G HA2 -0.279 3.701 3.960 0.034 0.000 0.251 268 G HA3 -0.279 3.701 3.960 0.034 0.000 0.251 268 G C 0.107 175.012 174.900 0.009 0.000 1.008 268 G CA -0.085 45.020 45.100 0.008 0.000 0.724 268 G HN 0.246 nan 8.290 nan 0.000 0.514 269 I N 0.381 120.956 120.570 0.008 0.000 2.395 269 I HA 0.285 4.475 4.170 0.034 0.000 0.289 269 I C 0.492 176.612 176.117 0.005 0.000 1.023 269 I CA -0.675 60.629 61.300 0.007 0.000 1.350 269 I CB 1.490 39.494 38.000 0.006 0.000 1.409 269 I HN -0.049 nan 8.210 nan 0.000 0.507 270 Q N 8.561 128.364 119.800 0.004 0.000 2.377 270 Q HA 0.377 4.738 4.340 0.034 0.000 0.249 270 Q C -2.399 173.596 176.000 -0.009 0.000 1.005 270 Q CA -2.217 53.587 55.803 0.000 0.000 0.912 270 Q CB 0.728 29.468 28.738 0.003 0.000 1.223 270 Q HN 0.251 nan 8.270 nan 0.000 0.459 271 P HA 0.094 nan 4.420 nan 0.000 0.277 271 P C 0.341 177.613 177.300 -0.047 0.000 1.240 271 P CA -0.587 62.497 63.100 -0.026 0.000 0.798 271 P CB 0.931 32.621 31.700 -0.016 0.000 0.979 272 L N 0.363 121.537 121.223 -0.082 0.000 2.376 272 L HA 0.264 4.624 4.340 0.034 0.000 0.219 272 L C 1.224 178.042 176.870 -0.086 0.000 1.133 272 L CA 1.345 56.104 54.840 -0.136 0.000 0.816 272 L CB -1.389 40.528 42.059 -0.237 0.000 0.933 272 L HN 0.774 nan 8.230 nan 0.000 0.449 273 G N -1.342 107.431 108.800 -0.044 0.000 2.328 273 G HA2 0.257 4.237 3.960 0.034 0.000 0.299 273 G HA3 0.257 4.237 3.960 0.034 0.000 0.299 273 G C -1.320 173.586 174.900 0.010 0.000 1.435 273 G CA -0.969 44.126 45.100 -0.007 0.000 0.865 273 G HN -0.029 nan 8.290 nan 0.000 0.601 274 R N 0.077 120.600 120.500 0.039 0.000 2.346 274 R HA 0.651 5.011 4.340 0.034 0.000 0.311 274 R C -0.241 176.090 176.300 0.052 0.000 0.983 274 R CA -0.806 55.321 56.100 0.044 0.000 0.880 274 R CB 0.785 31.122 30.300 0.062 0.000 1.100 274 R HN 0.404 nan 8.270 nan 0.000 0.453 275 I N 6.110 126.701 120.570 0.035 0.000 2.363 275 I HA -0.013 4.177 4.170 0.034 0.000 0.292 275 I C 1.308 177.441 176.117 0.026 0.000 1.075 275 I CA -0.103 61.219 61.300 0.036 0.000 1.333 275 I CB 1.585 39.603 38.000 0.031 0.000 1.415 275 I HN 0.610 nan 8.210 nan 0.000 0.502 276 V N 4.423 124.327 119.914 -0.017 0.000 3.174 276 V HA 0.176 4.316 4.120 0.034 0.000 0.254 276 V C 0.684 176.694 176.094 -0.139 0.000 1.120 276 V CA 1.352 63.593 62.300 -0.099 0.000 1.114 276 V CB 0.182 31.921 31.823 -0.140 0.000 0.756 276 V HN 0.831 nan 8.190 nan 0.000 0.467 277 S N -0.970 114.673 115.700 -0.095 0.000 2.656 277 S HA 0.582 5.072 4.470 0.034 0.000 0.265 277 S C -1.453 173.221 174.600 0.123 0.000 1.132 277 S CA -0.249 57.926 58.200 -0.040 0.000 0.819 277 S CB 1.089 64.163 63.200 -0.210 0.000 1.119 277 S HN 1.426 nan 8.310 nan 0.000 0.476 278 W N 0.009 121.266 121.300 -0.073 0.000 2.989 278 W HA 0.825 5.510 4.660 0.040 0.000 0.344 278 W C -1.759 174.746 176.519 -0.023 0.000 1.233 278 W CA -0.758 56.566 57.345 -0.036 0.000 1.187 278 W CB 0.832 30.282 29.460 -0.016 0.000 1.443 278 W HN 1.641 nan 8.180 nan 0.000 0.573 279 A N 1.035 123.751 122.820 -0.174 0.000 2.599 279 A HA 0.661 5.001 4.320 0.034 0.000 0.294 279 A C -1.700 175.873 177.584 -0.018 0.000 1.055 279 A CA -0.350 51.401 52.037 -0.475 0.000 0.683 279 A CB 1.540 20.347 19.000 -0.320 0.000 1.278 279 A HN 0.850 nan 8.150 nan 0.000 0.412 280 T N 0.426 114.938 114.554 -0.069 0.000 2.921 280 T HA 0.656 5.026 4.350 0.034 0.000 0.297 280 T C -1.569 173.147 174.700 0.026 0.000 1.013 280 T CA -0.238 61.926 62.100 0.107 0.000 0.990 280 T CB 1.019 70.057 68.868 0.283 0.000 1.023 280 T HN 1.352 nan 8.240 nan 0.000 0.447 281 V N 2.937 122.875 119.914 0.041 0.000 3.012 281 V HA 0.846 4.986 4.120 0.034 0.000 0.307 281 V C 0.656 176.774 176.094 0.041 0.000 1.166 281 V CA -0.875 61.438 62.300 0.022 0.000 0.974 281 V CB 2.272 34.096 31.823 0.003 0.000 1.040 281 V HN 1.050 nan 8.190 nan 0.000 0.428 282 G N 0.821 109.641 108.800 0.033 0.000 2.434 282 G HA2 0.798 4.779 3.960 0.034 0.000 0.330 282 G HA3 0.798 4.779 3.960 0.034 0.000 0.330 282 G C -0.655 174.266 174.900 0.034 0.000 1.155 282 G CA -0.198 44.926 45.100 0.040 0.000 0.917 282 G HN 1.304 nan 8.290 nan 0.000 0.493 283 V N -2.067 117.874 119.914 0.044 0.000 3.165 283 V HA 0.614 4.754 4.120 0.034 0.000 0.309 283 V C -0.761 175.363 176.094 0.050 0.000 1.267 283 V CA -1.260 61.067 62.300 0.045 0.000 1.067 283 V CB 1.775 33.632 31.823 0.058 0.000 1.082 283 V HN 0.613 nan 8.190 nan 0.000 0.451 284 D N 1.509 121.941 120.400 0.052 0.000 2.425 284 D HA 0.276 4.936 4.640 0.034 0.000 0.247 284 D C -1.681 174.681 176.300 0.103 0.000 1.147 284 D CA -1.299 52.739 54.000 0.063 0.000 0.879 284 D CB 2.040 42.873 40.800 0.056 0.000 1.179 284 D HN 0.407 nan 8.370 nan 0.000 0.456 285 P HA -0.151 nan 4.420 nan 0.000 0.218 285 P C 0.940 178.368 177.300 0.214 0.000 1.148 285 P CA 1.443 64.686 63.100 0.238 0.000 0.822 285 P CB 0.191 32.137 31.700 0.411 0.000 0.784 286 K N -0.351 120.136 120.400 0.145 0.000 2.211 286 K HA -0.047 4.294 4.320 0.034 0.000 0.204 286 K C 1.056 177.681 176.600 0.042 0.000 1.047 286 K CA 1.482 57.790 56.287 0.034 0.000 0.935 286 K CB -0.384 32.025 32.500 -0.151 0.000 0.728 286 K HN 0.196 nan 8.250 nan 0.000 0.452 287 V N -0.857 119.091 119.914 0.057 0.000 2.778 287 V HA 0.145 4.285 4.120 0.034 0.000 0.356 287 V C 1.069 177.203 176.094 0.067 0.000 1.283 287 V CA -0.583 61.748 62.300 0.052 0.000 1.247 287 V CB 0.052 31.917 31.823 0.070 0.000 1.408 287 V HN 0.143 nan 8.190 nan 0.000 0.620 288 M N 0.876 120.524 119.600 0.081 0.000 2.255 288 M HA 0.076 4.576 4.480 0.034 0.000 0.259 288 M C 1.703 178.051 176.300 0.081 0.000 1.071 288 M CA 2.630 57.986 55.300 0.094 0.000 1.074 288 M CB -1.344 31.326 32.600 0.117 0.000 1.384 288 M HN 0.326 nan 8.290 nan 0.000 0.415 289 G N -0.303 108.534 108.800 0.062 0.000 2.535 289 G HA2 -0.118 3.862 3.960 0.034 0.000 0.218 289 G HA3 -0.118 3.862 3.960 0.034 0.000 0.218 289 G C 1.501 176.406 174.900 0.009 0.000 1.122 289 G CA 1.083 46.212 45.100 0.049 0.000 0.769 289 G HN 0.727 nan 8.290 nan 0.000 0.549 290 T N -2.629 111.939 114.554 0.023 0.000 3.081 290 T HA 0.265 4.635 4.350 0.034 0.000 0.250 290 T C 2.318 177.040 174.700 0.037 0.000 1.100 290 T CA 1.019 63.131 62.100 0.019 0.000 1.038 290 T CB 0.262 69.183 68.868 0.087 0.000 0.962 290 T HN 0.143 nan 8.240 nan 0.000 0.516 291 G N 3.058 111.890 108.800 0.053 0.000 2.624 291 G HA2 -0.227 3.753 3.960 0.034 0.000 0.221 291 G HA3 -0.227 3.753 3.960 0.034 0.000 0.221 291 G C -0.480 174.454 174.900 0.057 0.000 1.169 291 G CA 1.162 46.299 45.100 0.061 0.000 0.771 291 G HN 0.473 nan 8.290 nan 0.000 0.598 292 P HA -0.133 nan 4.420 nan 0.000 0.217 292 P C 1.863 179.188 177.300 0.042 0.000 1.148 292 P CA 0.906 64.053 63.100 0.078 0.000 0.834 292 P CB -0.096 31.666 31.700 0.103 0.000 0.783 293 I N 0.515 121.084 120.570 -0.001 0.000 2.039 293 I HA -0.211 3.979 4.170 0.034 0.000 0.233 293 I C -0.317 175.786 176.117 -0.022 0.000 1.040 293 I CA 2.485 63.761 61.300 -0.040 0.000 1.308 293 I CB -1.980 36.008 38.000 -0.020 0.000 1.035 293 I HN 0.075 nan 8.210 nan 0.000 0.392 294 P HA -0.164 nan 4.420 nan 0.000 0.217 294 P C 1.338 178.638 177.300 0.000 0.000 1.150 294 P CA 2.169 65.268 63.100 -0.001 0.000 0.832 294 P CB -0.072 31.633 31.700 0.008 0.000 0.787 295 A N 0.424 123.257 122.820 0.021 0.000 1.877 295 A HA -0.137 4.203 4.320 0.034 0.000 0.216 295 A C 2.480 180.087 177.584 0.039 0.000 1.186 295 A CA 2.255 54.310 52.037 0.029 0.000 0.620 295 A CB -1.522 17.517 19.000 0.065 0.000 0.822 295 A HN 0.203 nan 8.150 nan 0.000 0.443 296 S N -0.242 115.498 115.700 0.066 0.000 2.356 296 S HA -0.172 4.318 4.470 0.034 0.000 0.223 296 S C 2.043 176.678 174.600 0.057 0.000 1.032 296 S CA 1.402 59.665 58.200 0.105 0.000 1.005 296 S CB -0.377 62.924 63.200 0.168 0.000 0.867 296 S HN 0.589 nan 8.310 nan 0.000 0.449 297 R N 1.125 121.629 120.500 0.007 0.000 2.103 297 R HA -0.066 4.294 4.340 0.034 0.000 0.242 297 R C 2.406 178.698 176.300 -0.013 0.000 1.142 297 R CA 1.166 57.262 56.100 -0.006 0.000 0.960 297 R CB -0.191 30.094 30.300 -0.026 0.000 0.858 297 R HN 0.110 nan 8.270 nan 0.000 0.439 298 K N 0.749 121.129 120.400 -0.034 0.000 2.026 298 K HA -0.049 4.292 4.320 0.034 0.000 0.208 298 K C 1.906 178.445 176.600 -0.102 0.000 1.048 298 K CA 1.742 57.986 56.287 -0.073 0.000 0.929 298 K CB -0.411 32.034 32.500 -0.092 0.000 0.713 298 K HN 0.164 nan 8.250 nan 0.000 0.439 299 A N 1.342 124.114 122.820 -0.081 0.000 1.883 299 A HA -0.146 4.194 4.320 0.034 0.000 0.217 299 A C 2.461 179.975 177.584 -0.117 0.000 1.186 299 A CA 1.588 53.562 52.037 -0.105 0.000 0.624 299 A CB -0.688 18.291 19.000 -0.035 0.000 0.822 299 A HN 0.299 nan 8.150 nan 0.000 0.444 300 L N -0.860 120.345 121.223 -0.030 0.000 1.989 300 L HA -0.243 4.118 4.340 0.034 0.000 0.211 300 L C 2.713 179.564 176.870 -0.031 0.000 1.071 300 L CA 2.004 56.856 54.840 0.020 0.000 0.749 300 L CB -0.658 41.488 42.059 0.144 0.000 0.890 300 L HN 0.626 nan 8.230 nan 0.000 0.431 301 E N 0.529 120.712 120.200 -0.029 0.000 2.097 301 E HA -0.282 4.088 4.350 0.034 0.000 0.196 301 E C 2.340 178.889 176.600 -0.086 0.000 1.000 301 E CA 1.500 57.876 56.400 -0.039 0.000 0.804 301 E CB 0.042 29.719 29.700 -0.039 0.000 0.740 301 E HN 0.349 nan 8.360 nan 0.000 0.454 302 R N -0.347 120.072 120.500 -0.135 0.000 2.115 302 R HA -0.047 4.313 4.340 0.034 0.000 0.230 302 R C 2.294 178.469 176.300 -0.207 0.000 1.111 302 R CA 1.067 57.069 56.100 -0.164 0.000 0.976 302 R CB -0.156 30.022 30.300 -0.203 0.000 0.870 302 R HN 0.191 nan 8.270 nan 0.000 0.445 303 A N -0.228 122.401 122.820 -0.319 0.000 2.067 303 A HA 0.128 4.468 4.320 0.034 0.000 0.217 303 A C 1.489 178.824 177.584 -0.414 0.000 1.156 303 A CA 1.048 52.736 52.037 -0.581 0.000 0.683 303 A CB -0.215 18.102 19.000 -1.139 0.000 0.808 303 A HN 0.442 nan 8.150 nan 0.000 0.455 304 G N -3.235 105.480 108.800 -0.142 0.000 2.132 304 G HA2 -0.203 3.777 3.960 0.034 0.000 0.228 304 G HA3 -0.203 3.777 3.960 0.034 0.000 0.228 304 G C -0.362 174.709 174.900 0.286 0.000 1.000 304 G CA 0.139 45.274 45.100 0.058 0.000 0.693 304 G HN 0.346 nan 8.290 nan 0.000 0.515 305 W N 0.405 121.719 121.300 0.023 0.000 2.578 305 W HA 0.741 5.420 4.660 0.031 0.000 0.346 305 W C 0.537 177.078 176.519 0.036 0.000 1.075 305 W CA -1.663 55.701 57.345 0.033 0.000 1.233 305 W CB 1.014 30.500 29.460 0.044 0.000 1.358 305 W HN 0.017 nan 8.180 nan 0.000 0.574 306 K N 1.614 122.167 120.400 0.256 0.000 2.095 306 K HA 0.368 4.708 4.320 0.034 0.000 0.252 306 K C 1.259 177.965 176.600 0.176 0.000 0.977 306 K CA -0.757 55.626 56.287 0.160 0.000 0.900 306 K CB 1.627 34.185 32.500 0.096 0.000 1.060 306 K HN 0.288 nan 8.250 nan 0.000 0.449 307 I N 0.970 121.632 120.570 0.152 0.000 2.248 307 I HA -0.246 3.944 4.170 0.034 0.000 0.248 307 I C 2.050 178.278 176.117 0.184 0.000 1.107 307 I CA 1.657 63.076 61.300 0.198 0.000 1.373 307 I CB -0.408 37.677 38.000 0.141 0.000 1.055 307 I HN 0.903 nan 8.210 nan 0.000 0.418 308 G N 0.111 108.980 108.800 0.115 0.000 2.559 308 G HA2 -0.171 3.809 3.960 0.034 0.000 0.216 308 G HA3 -0.171 3.809 3.960 0.034 0.000 0.216 308 G C 1.123 176.038 174.900 0.024 0.000 1.126 308 G CA 0.497 45.642 45.100 0.074 0.000 0.778 308 G HN 0.333 nan 8.290 nan 0.000 0.543 309 D N 0.305 120.706 120.400 0.002 0.000 2.277 309 D HA 0.015 4.676 4.640 0.034 0.000 0.208 309 D C 1.275 177.472 176.300 -0.172 0.000 0.962 309 D CA 0.033 53.954 54.000 -0.131 0.000 0.865 309 D CB 0.110 40.755 40.800 -0.258 0.000 0.939 309 D HN 0.248 nan 8.370 nan 0.000 0.510 310 L N 1.807 123.003 121.223 -0.045 0.000 2.499 310 L HA -0.013 4.347 4.340 0.034 0.000 0.273 310 L C 1.340 178.169 176.870 -0.068 0.000 1.195 310 L CA 0.033 54.845 54.840 -0.046 0.000 0.882 310 L CB 0.704 42.810 42.059 0.079 0.000 1.133 310 L HN -0.195 nan 8.230 nan 0.000 0.483 311 D N 2.072 122.414 120.400 -0.096 0.000 2.277 311 D HA 0.162 4.823 4.640 0.034 0.000 0.209 311 D C -0.023 176.231 176.300 -0.077 0.000 0.970 311 D CA 0.864 54.815 54.000 -0.082 0.000 0.874 311 D CB 0.702 41.447 40.800 -0.092 0.000 0.982 311 D HN 0.163 nan 8.370 nan 0.000 0.504 312 L N 0.145 121.318 121.223 -0.083 0.000 2.466 312 L HA 0.391 4.751 4.340 0.034 0.000 0.258 312 L C -1.640 175.142 176.870 -0.148 0.000 0.973 312 L CA -0.709 54.068 54.840 -0.105 0.000 0.826 312 L CB 2.566 44.583 42.059 -0.069 0.000 1.372 312 L HN -0.332 nan 8.230 nan 0.000 0.409 313 V N 2.353 122.125 119.914 -0.237 0.000 2.888 313 V HA 0.619 4.759 4.120 0.034 0.000 0.309 313 V C -1.141 174.805 176.094 -0.246 0.000 1.114 313 V CA -0.701 61.395 62.300 -0.340 0.000 0.940 313 V CB 2.173 33.500 31.823 -0.826 0.000 1.021 313 V HN 0.645 nan 8.190 nan 0.000 0.426 314 E N 2.687 122.789 120.200 -0.163 0.000 2.182 314 E HA 0.683 5.053 4.350 0.034 0.000 0.258 314 E C -0.685 175.884 176.600 -0.051 0.000 0.879 314 E CA -0.308 56.047 56.400 -0.074 0.000 0.754 314 E CB 1.986 31.679 29.700 -0.011 0.000 1.162 314 E HN 0.825 nan 8.360 nan 0.000 0.419 315 A N 4.155 126.962 122.820 -0.021 0.000 2.323 315 A HA 0.324 4.664 4.320 0.034 0.000 0.305 315 A C 0.045 177.671 177.584 0.070 0.000 1.275 315 A CA -0.813 51.267 52.037 0.072 0.000 0.804 315 A CB 0.263 19.364 19.000 0.168 0.000 1.152 315 A HN 0.510 nan 8.150 nan 0.000 0.487 316 N N 1.869 120.595 118.700 0.043 0.000 2.292 316 N HA -0.028 4.732 4.740 0.034 0.000 0.258 316 N C -0.036 175.463 175.510 -0.018 0.000 1.261 316 N CA 0.770 53.811 53.050 -0.016 0.000 0.845 316 N CB 0.401 38.858 38.487 -0.051 0.000 1.064 316 N HN 0.626 nan 8.380 nan 0.000 0.471 317 E N 2.790 122.966 120.200 -0.040 0.000 1.979 317 E HA 0.160 4.531 4.350 0.034 0.000 0.285 317 E C 0.501 177.010 176.600 -0.152 0.000 1.188 317 E CA -0.409 55.992 56.400 0.002 0.000 1.214 317 E CB 0.177 29.949 29.700 0.119 0.000 1.210 317 E HN 0.665 nan 8.360 nan 0.000 0.477 318 A N 2.684 125.400 122.820 -0.174 0.000 1.873 318 A HA -0.027 4.313 4.320 0.034 0.000 0.215 318 A C 0.331 177.548 177.584 -0.611 0.000 1.186 318 A CA 1.127 52.970 52.037 -0.324 0.000 0.616 318 A CB 0.111 19.084 19.000 -0.044 0.000 0.823 318 A HN 0.414 nan 8.150 nan 0.000 0.442 319 F N -4.427 115.530 119.950 0.012 0.000 2.619 319 F HA 0.565 5.113 4.527 0.035 0.000 0.308 319 F C 1.016 176.791 175.800 -0.042 0.000 1.097 319 F CA -0.504 57.508 58.000 0.020 0.000 0.953 319 F CB 1.431 40.429 39.000 -0.003 0.000 1.287 319 F HN 0.072 nan 8.300 nan 0.000 0.446 320 A N 1.798 124.708 122.820 0.149 0.000 1.873 320 A HA -0.085 4.255 4.320 0.034 0.000 0.218 320 A C 2.281 179.725 177.584 -0.234 0.000 1.193 320 A CA 2.508 54.511 52.037 -0.057 0.000 0.629 320 A CB -1.214 17.848 19.000 0.103 0.000 0.826 320 A HN 0.997 nan 8.150 nan 0.000 0.447 321 A N 0.128 122.915 122.820 -0.054 0.000 1.884 321 A HA -0.316 4.024 4.320 0.034 0.000 0.219 321 A C 2.155 179.620 177.584 -0.197 0.000 1.197 321 A CA 2.781 54.751 52.037 -0.111 0.000 0.637 321 A CB -0.799 18.161 19.000 -0.067 0.000 0.827 321 A HN 0.783 nan 8.150 nan 0.000 0.450 322 Q N -0.134 119.598 119.800 -0.114 0.000 2.119 322 Q HA 0.173 4.534 4.340 0.034 0.000 0.201 322 Q C 1.870 177.725 176.000 -0.241 0.000 0.972 322 Q CA 2.175 57.883 55.803 -0.159 0.000 0.847 322 Q CB -1.115 27.605 28.738 -0.030 0.000 0.903 322 Q HN 0.521 nan 8.270 nan 0.000 0.433 323 A N 0.558 123.220 122.820 -0.264 0.000 1.902 323 A HA -0.165 4.176 4.320 0.034 0.000 0.217 323 A C 2.364 179.679 177.584 -0.449 0.000 1.181 323 A CA 1.458 53.301 52.037 -0.322 0.000 0.623 323 A CB -1.172 17.624 19.000 -0.341 0.000 0.818 323 A HN 0.621 nan 8.150 nan 0.000 0.443 324 C N -0.971 117.960 119.300 -0.615 0.000 2.429 324 C HA 0.072 4.553 4.460 0.034 0.000 0.277 324 C C 3.304 178.052 174.990 -0.402 0.000 1.262 324 C CA 0.656 59.421 59.018 -0.421 0.000 1.733 324 C CB -1.437 26.110 27.740 -0.323 0.000 2.010 324 C HN 0.707 nan 8.230 nan 0.000 0.483 325 A N 0.579 123.041 122.820 -0.595 0.000 1.877 325 A HA -0.117 4.224 4.320 0.034 0.000 0.216 325 A C 2.304 179.330 177.584 -0.930 0.000 1.186 325 A CA 2.253 53.586 52.037 -1.173 0.000 0.620 325 A CB -0.832 17.324 19.000 -1.406 0.000 0.822 325 A HN 0.368 nan 8.150 nan 0.000 0.443 326 V N 1.016 120.631 119.914 -0.498 0.000 2.332 326 V HA -0.274 3.866 4.120 0.034 0.000 0.248 326 V C 2.285 178.241 176.094 -0.231 0.000 1.055 326 V CA 2.206 64.337 62.300 -0.281 0.000 1.038 326 V CB -1.014 30.764 31.823 -0.074 0.000 0.651 326 V HN 0.557 nan 8.190 nan 0.000 0.450 327 N N 0.058 118.707 118.700 -0.085 0.000 2.142 327 N HA -0.139 4.621 4.740 0.034 0.000 0.186 327 N C 1.834 177.297 175.510 -0.078 0.000 1.023 327 N CA 1.239 54.328 53.050 0.066 0.000 0.852 327 N CB -0.294 38.341 38.487 0.246 0.000 0.998 327 N HN 0.467 nan 8.380 nan 0.000 0.424 328 K N 0.734 121.062 120.400 -0.119 0.000 2.002 328 K HA -0.117 4.223 4.320 0.034 0.000 0.209 328 K C 1.662 178.284 176.600 0.036 0.000 1.048 328 K CA 1.300 57.579 56.287 -0.014 0.000 0.930 328 K CB -0.070 32.451 32.500 0.035 0.000 0.714 328 K HN 0.136 nan 8.250 nan 0.000 0.438 329 D N 0.485 120.877 120.400 -0.013 0.000 2.078 329 D HA -0.162 4.498 4.640 0.034 0.000 0.193 329 D C 2.008 178.246 176.300 -0.104 0.000 0.990 329 D CA 1.179 55.238 54.000 0.098 0.000 0.827 329 D CB 0.017 40.918 40.800 0.168 0.000 0.975 329 D HN 0.138 nan 8.370 nan 0.000 0.451 330 L N 0.045 121.067 121.223 -0.335 0.000 2.042 330 L HA -0.107 4.253 4.340 0.034 0.000 0.210 330 L C 1.960 178.571 176.870 -0.430 0.000 1.076 330 L CA 1.328 55.818 54.840 -0.583 0.000 0.749 330 L CB -0.534 40.760 42.059 -1.275 0.000 0.893 330 L HN 0.376 nan 8.230 nan 0.000 0.432 331 G N -1.087 107.529 108.800 -0.306 0.000 2.148 331 G HA2 -0.259 3.721 3.960 0.034 0.000 0.254 331 G HA3 -0.259 3.721 3.960 0.034 0.000 0.254 331 G C -0.113 174.827 174.900 0.067 0.000 0.981 331 G CA 0.220 45.277 45.100 -0.071 0.000 0.670 331 G HN 0.366 nan 8.290 nan 0.000 0.528 332 W N 0.537 121.861 121.300 0.040 0.000 2.150 332 W HA 0.610 5.292 4.660 0.036 0.000 0.341 332 W C 0.118 176.658 176.519 0.034 0.000 1.276 332 W CA -2.361 55.006 57.345 0.037 0.000 1.238 332 W CB 0.205 29.690 29.460 0.041 0.000 1.128 332 W HN 0.088 nan 8.180 nan 0.000 0.581 333 D N 3.355 123.925 120.400 0.283 0.000 2.451 333 D HA -0.001 4.659 4.640 0.034 0.000 0.254 333 D C -1.126 175.249 176.300 0.125 0.000 1.204 333 D CA -1.486 52.609 54.000 0.158 0.000 0.896 333 D CB 1.101 41.952 40.800 0.084 0.000 1.136 333 D HN 0.067 nan 8.370 nan 0.000 0.499 334 P HA -0.161 nan 4.420 nan 0.000 0.218 334 P C 1.228 178.541 177.300 0.022 0.000 1.148 334 P CA 1.067 64.230 63.100 0.106 0.000 0.822 334 P CB -0.063 31.710 31.700 0.122 0.000 0.784 335 S N -0.310 115.397 115.700 0.011 0.000 2.547 335 S HA -0.092 4.398 4.470 0.034 0.000 0.235 335 S C 1.590 176.161 174.600 -0.048 0.000 0.980 335 S CA 0.698 58.887 58.200 -0.019 0.000 0.941 335 S CB -1.444 61.750 63.200 -0.010 0.000 0.763 335 S HN 0.389 nan 8.310 nan 0.000 0.532 336 I N -1.690 118.837 120.570 -0.071 0.000 3.974 336 I HA 0.489 4.679 4.170 0.034 0.000 0.334 336 I C -0.696 175.313 176.117 -0.180 0.000 1.437 336 I CA -0.589 60.647 61.300 -0.107 0.000 1.113 336 I CB 0.654 38.595 38.000 -0.098 0.000 1.063 336 I HN -0.026 nan 8.210 nan 0.000 0.400 337 V N 2.543 122.352 119.914 -0.175 0.000 2.417 337 V HA 0.365 4.505 4.120 0.034 0.000 0.291 337 V C -0.066 175.956 176.094 -0.121 0.000 1.024 337 V CA -0.646 61.520 62.300 -0.223 0.000 0.861 337 V CB 0.961 32.632 31.823 -0.253 0.000 0.985 337 V HN 0.494 nan 8.190 nan 0.000 0.436 338 N N 2.720 121.358 118.700 -0.103 0.000 2.699 338 N HA -0.152 4.608 4.740 0.034 0.000 0.256 338 N C 0.859 176.334 175.510 -0.059 0.000 0.993 338 N CA 0.778 53.796 53.050 -0.053 0.000 0.759 338 N CB -0.880 37.586 38.487 -0.035 0.000 0.906 338 N HN 0.490 nan 8.380 nan 0.000 0.541 339 V N -0.274 119.603 119.914 -0.062 0.000 2.720 339 V HA -0.180 3.960 4.120 0.034 0.000 0.256 339 V C 1.414 177.469 176.094 -0.064 0.000 1.082 339 V CA 1.626 63.886 62.300 -0.067 0.000 1.101 339 V CB -0.082 31.700 31.823 -0.069 0.000 0.693 339 V HN 0.517 nan 8.190 nan 0.000 0.479 340 N N 0.022 118.702 118.700 -0.034 0.000 2.238 340 N HA 0.337 5.098 4.740 0.034 0.000 0.222 340 N C 0.569 176.147 175.510 0.114 0.000 1.133 340 N CA 0.913 53.945 53.050 -0.030 0.000 0.854 340 N CB 1.089 39.495 38.487 -0.134 0.000 1.041 340 N HN 0.490 nan 8.380 nan 0.000 0.510 341 G N -0.958 107.869 108.800 0.045 0.000 2.663 341 G HA2 0.171 4.151 3.960 0.034 0.000 0.686 341 G HA3 0.171 4.151 3.960 0.034 0.000 0.686 341 G C -0.314 174.610 174.900 0.040 0.000 1.288 341 G CA -0.591 44.526 45.100 0.028 0.000 0.836 341 G HN 0.460 nan 8.290 nan 0.000 0.584 342 G N -1.972 106.829 108.800 0.003 0.000 3.135 342 G HA2 0.825 4.805 3.960 0.034 0.000 0.278 342 G HA3 0.825 4.805 3.960 0.034 0.000 0.278 342 G C 1.169 176.071 174.900 0.004 0.000 1.302 342 G CA 1.044 46.151 45.100 0.011 0.000 0.880 342 G HN 2.060 nan 8.290 nan 0.000 0.574 343 A N -0.754 122.054 122.820 -0.019 0.000 2.076 343 A HA 0.037 4.377 4.320 0.034 0.000 0.220 343 A C 2.226 179.831 177.584 0.036 0.000 1.160 343 A CA 1.367 53.383 52.037 -0.035 0.000 0.653 343 A CB -0.588 18.296 19.000 -0.193 0.000 0.801 343 A HN 0.496 nan 8.150 nan 0.000 0.455 344 I N -0.814 119.783 120.570 0.045 0.000 2.315 344 I HA -0.255 3.935 4.170 0.034 0.000 0.248 344 I C 2.791 178.953 176.117 0.076 0.000 1.117 344 I CA 1.105 62.453 61.300 0.081 0.000 1.404 344 I CB -0.177 37.871 38.000 0.080 0.000 1.071 344 I HN 0.381 nan 8.210 nan 0.000 0.419 345 A N 0.620 123.454 122.820 0.023 0.000 1.887 345 A HA 0.072 4.413 4.320 0.034 0.000 0.210 345 A C 2.190 179.803 177.584 0.047 0.000 1.221 345 A CA 0.620 52.632 52.037 -0.041 0.000 0.635 345 A CB -0.543 18.425 19.000 -0.053 0.000 0.881 345 A HN 0.259 nan 8.150 nan 0.000 0.456 346 I N -0.642 119.965 120.570 0.061 0.000 2.439 346 I HA 0.139 4.329 4.170 0.034 0.000 0.251 346 I C 1.332 177.554 176.117 0.176 0.000 1.139 346 I CA 1.057 62.380 61.300 0.038 0.000 1.438 346 I CB -0.365 37.582 38.000 -0.089 0.000 1.085 346 I HN 0.544 nan 8.210 nan 0.000 0.427 347 G N -0.002 108.939 108.800 0.235 0.000 2.541 347 G HA2 -0.161 3.819 3.960 0.034 0.000 0.686 347 G HA3 -0.161 3.819 3.960 0.034 0.000 0.686 347 G C -0.978 173.953 174.900 0.052 0.000 1.286 347 G CA -0.774 44.358 45.100 0.053 0.000 0.894 347 G HN 0.278 nan 8.290 nan 0.000 0.575 348 H N 1.138 120.135 119.070 -0.123 0.000 2.488 348 H HA 0.511 5.086 4.556 0.032 0.000 0.237 348 H C -2.396 172.877 175.328 -0.093 0.000 1.395 348 H CA -1.959 54.033 56.048 -0.094 0.000 1.491 348 H CB 1.295 30.992 29.762 -0.109 0.000 1.567 348 H HN 0.413 nan 8.280 nan 0.000 0.508 349 P HA 0.076 nan 4.420 nan 0.000 0.273 349 P C 1.379 178.606 177.300 -0.122 0.000 1.428 349 P CA -0.043 63.016 63.100 -0.068 0.000 0.995 349 P CB 0.294 31.981 31.700 -0.021 0.000 1.286 350 I N 2.630 123.020 120.570 -0.300 0.000 2.151 350 I HA -0.364 3.826 4.170 0.034 0.000 0.236 350 I C 2.510 178.557 176.117 -0.117 0.000 1.000 350 I CA 2.385 63.491 61.300 -0.324 0.000 1.285 350 I CB -1.551 36.290 38.000 -0.266 0.000 0.994 350 I HN 0.329 nan 8.210 nan 0.000 0.396 351 G N -0.381 108.370 108.800 -0.081 0.000 2.448 351 G HA2 -0.078 3.902 3.960 0.034 0.000 0.219 351 G HA3 -0.078 3.902 3.960 0.034 0.000 0.219 351 G C 1.700 176.578 174.900 -0.036 0.000 1.127 351 G CA 0.867 45.937 45.100 -0.051 0.000 0.766 351 G HN 0.586 nan 8.290 nan 0.000 0.552 352 A N 0.076 122.878 122.820 -0.030 0.000 1.997 352 A HA 0.304 4.644 4.320 0.034 0.000 0.212 352 A C 2.519 180.115 177.584 0.019 0.000 1.178 352 A CA 1.455 53.482 52.037 -0.017 0.000 0.698 352 A CB -0.318 18.665 19.000 -0.027 0.000 0.842 352 A HN 0.215 nan 8.150 nan 0.000 0.458 353 S N -0.020 115.717 115.700 0.062 0.000 2.423 353 S HA -0.155 4.335 4.470 0.034 0.000 0.238 353 S C 1.901 176.544 174.600 0.073 0.000 1.028 353 S CA 1.369 59.634 58.200 0.109 0.000 1.000 353 S CB -0.395 62.974 63.200 0.282 0.000 0.797 353 S HN 0.772 nan 8.310 nan 0.000 0.487 354 G N 0.233 109.068 108.800 0.058 0.000 2.448 354 G HA2 0.103 4.083 3.960 0.034 0.000 0.218 354 G HA3 0.103 4.083 3.960 0.034 0.000 0.218 354 G C 1.379 176.297 174.900 0.030 0.000 1.135 354 G CA 0.709 45.836 45.100 0.045 0.000 0.784 354 G HN 0.568 nan 8.290 nan 0.000 0.543 355 A N 0.107 122.937 122.820 0.017 0.000 2.021 355 A HA 0.218 4.558 4.320 0.034 0.000 0.216 355 A C 2.305 179.910 177.584 0.035 0.000 1.163 355 A CA 1.060 53.105 52.037 0.013 0.000 0.676 355 A CB -0.228 18.766 19.000 -0.009 0.000 0.818 355 A HN 0.204 nan 8.150 nan 0.000 0.453 356 R N 0.989 121.510 120.500 0.037 0.000 2.062 356 R HA -0.086 4.274 4.340 0.034 0.000 0.229 356 R C 2.056 178.391 176.300 0.059 0.000 1.128 356 R CA 1.907 58.034 56.100 0.045 0.000 0.960 356 R CB -0.714 29.605 30.300 0.032 0.000 0.855 356 R HN 0.710 nan 8.270 nan 0.000 0.432 357 I N -1.552 119.048 120.570 0.050 0.000 2.394 357 I HA -0.179 4.011 4.170 0.034 0.000 0.251 357 I C 2.237 178.391 176.117 0.063 0.000 1.136 357 I CA 1.200 62.533 61.300 0.054 0.000 1.425 357 I CB -0.402 37.620 38.000 0.038 0.000 1.079 357 I HN 0.079 nan 8.210 nan 0.000 0.425 358 L N 1.374 122.630 121.223 0.055 0.000 2.083 358 L HA -0.195 4.165 4.340 0.034 0.000 0.209 358 L C 2.441 179.349 176.870 0.065 0.000 1.083 358 L CA 1.642 56.510 54.840 0.046 0.000 0.752 358 L CB -0.650 41.425 42.059 0.027 0.000 0.899 358 L HN 0.458 nan 8.230 nan 0.000 0.433 359 N N -0.910 117.856 118.700 0.110 0.000 2.058 359 N HA -0.169 4.591 4.740 0.034 0.000 0.191 359 N C 1.558 177.230 175.510 0.272 0.000 1.037 359 N CA 2.100 55.282 53.050 0.219 0.000 0.848 359 N CB -0.127 38.514 38.487 0.257 0.000 1.021 359 N HN 0.347 nan 8.380 nan 0.000 0.422 360 T N 3.082 117.761 114.554 0.208 0.000 2.665 360 T HA -0.147 4.223 4.350 0.034 0.000 0.268 360 T C 1.977 176.768 174.700 0.153 0.000 1.035 360 T CA 0.674 62.903 62.100 0.215 0.000 1.151 360 T CB -0.394 68.594 68.868 0.200 0.000 0.862 360 T HN 0.189 nan 8.240 nan 0.000 0.438 361 L N 0.509 121.786 121.223 0.090 0.000 2.012 361 L HA -0.085 4.275 4.340 0.034 0.000 0.210 361 L C 2.434 179.318 176.870 0.023 0.000 1.073 361 L CA 1.711 56.577 54.840 0.043 0.000 0.748 361 L CB -0.529 41.547 42.059 0.028 0.000 0.891 361 L HN 0.349 nan 8.230 nan 0.000 0.431 362 L N -1.485 119.733 121.223 -0.009 0.000 2.046 362 L HA -0.256 4.104 4.340 0.034 0.000 0.208 362 L C 2.478 179.244 176.870 -0.174 0.000 1.077 362 L CA 1.311 56.071 54.840 -0.133 0.000 0.747 362 L CB -0.565 41.340 42.059 -0.256 0.000 0.896 362 L HN 0.157 nan 8.230 nan 0.000 0.432 363 F N -0.002 119.962 119.950 0.024 0.000 2.367 363 F HA -0.126 4.404 4.527 0.004 0.000 0.298 363 F C 2.556 178.355 175.800 -0.002 0.000 1.094 363 F CA 0.954 58.965 58.000 0.017 0.000 1.409 363 F CB -0.124 38.896 39.000 0.033 0.000 1.064 363 F HN 0.050 nan 8.300 nan 0.000 0.528 364 E N 0.019 120.297 120.200 0.131 0.000 2.230 364 E HA -0.069 4.301 4.350 0.034 0.000 0.192 364 E C 2.018 178.629 176.600 0.018 0.000 0.987 364 E CA 0.992 57.424 56.400 0.053 0.000 0.841 364 E CB -0.241 29.473 29.700 0.023 0.000 0.783 364 E HN 0.331 nan 8.360 nan 0.000 0.481 365 M N -0.254 119.349 119.600 0.004 0.000 2.254 365 M HA -0.062 4.438 4.480 0.034 0.000 0.265 365 M C 2.193 178.484 176.300 -0.014 0.000 1.066 365 M CA 1.272 56.563 55.300 -0.015 0.000 1.123 365 M CB -0.037 32.550 32.600 -0.021 0.000 1.388 365 M HN -0.058 nan 8.290 nan 0.000 0.425 366 K N 0.415 120.808 120.400 -0.011 0.000 2.031 366 K HA -0.138 4.202 4.320 0.034 0.000 0.205 366 K C 2.126 178.736 176.600 0.016 0.000 1.049 366 K CA 1.233 57.518 56.287 -0.003 0.000 0.939 366 K CB -0.001 32.501 32.500 0.004 0.000 0.717 366 K HN 0.098 nan 8.250 nan 0.000 0.438 367 R N 0.758 121.279 120.500 0.034 0.000 2.083 367 R HA -0.152 4.208 4.340 0.034 0.000 0.237 367 R C 2.137 178.437 176.300 0.001 0.000 1.137 367 R CA 2.164 58.278 56.100 0.023 0.000 0.951 367 R CB -0.088 30.224 30.300 0.021 0.000 0.851 367 R HN 0.264 nan 8.270 nan 0.000 0.434 368 R N -1.243 119.252 120.500 -0.009 0.000 2.317 368 R HA 0.191 4.551 4.340 0.034 0.000 0.208 368 R C 0.731 177.020 176.300 -0.020 0.000 0.914 368 R CA 0.675 56.764 56.100 -0.019 0.000 1.060 368 R CB 0.326 30.609 30.300 -0.028 0.000 1.015 368 R HN 0.276 nan 8.270 nan 0.000 0.498 369 G N 0.598 109.388 108.800 -0.017 0.000 2.198 369 G HA2 -0.299 3.681 3.960 0.034 0.000 0.257 369 G HA3 -0.299 3.681 3.960 0.034 0.000 0.257 369 G C 0.185 175.068 174.900 -0.028 0.000 1.042 369 G CA 0.040 45.129 45.100 -0.020 0.000 0.791 369 G HN 0.688 nan 8.290 nan 0.000 0.502 370 A N -0.767 122.034 122.820 -0.031 0.000 2.440 370 A HA 0.713 5.053 4.320 0.034 0.000 0.251 370 A C 1.291 178.849 177.584 -0.045 0.000 1.089 370 A CA 0.780 52.792 52.037 -0.043 0.000 0.779 370 A CB 0.319 19.293 19.000 -0.043 0.000 1.022 370 A HN 0.552 nan 8.150 nan 0.000 0.492 371 R N 0.886 121.347 120.500 -0.066 0.000 2.128 371 R HA 0.100 4.460 4.340 0.034 0.000 0.211 371 R C -0.062 176.185 176.300 -0.088 0.000 1.067 371 R CA 0.932 56.989 56.100 -0.071 0.000 1.010 371 R CB 0.083 30.323 30.300 -0.101 0.000 0.922 371 R HN 0.657 nan 8.270 nan 0.000 0.457 372 K N 0.218 120.527 120.400 -0.152 0.000 2.345 372 K HA 0.552 4.892 4.320 0.034 0.000 0.255 372 K C -0.703 175.875 176.600 -0.037 0.000 0.934 372 K CA -0.607 55.560 56.287 -0.199 0.000 0.801 372 K CB 2.382 34.442 32.500 -0.733 0.000 1.137 372 K HN 0.129 nan 8.250 nan 0.000 0.424 373 G N 1.762 110.648 108.800 0.143 0.000 2.672 373 G HA2 0.713 4.693 3.960 0.034 0.000 0.292 373 G HA3 0.713 4.693 3.960 0.034 0.000 0.292 373 G C -1.931 173.091 174.900 0.203 0.000 1.375 373 G CA -0.680 44.489 45.100 0.114 0.000 0.890 373 G HN 0.508 nan 8.290 nan 0.000 0.476 374 L N 0.217 121.507 121.223 0.112 0.000 2.445 374 L HA 0.889 5.249 4.340 0.034 0.000 0.262 374 L C -0.708 176.197 176.870 0.059 0.000 0.974 374 L CA -0.975 53.945 54.840 0.133 0.000 0.822 374 L CB 2.124 44.308 42.059 0.208 0.000 1.339 374 L HN 0.893 nan 8.230 nan 0.000 0.409 375 A N 2.410 125.282 122.820 0.087 0.000 2.371 375 A HA 0.790 5.130 4.320 0.034 0.000 0.311 375 A C -0.772 176.876 177.584 0.107 0.000 1.068 375 A CA -0.393 51.684 52.037 0.066 0.000 0.744 375 A CB 1.952 20.988 19.000 0.060 0.000 1.239 375 A HN 0.676 nan 8.150 nan 0.000 0.435 376 T N 1.271 115.892 114.554 0.112 0.000 2.900 376 T HA 0.702 5.073 4.350 0.034 0.000 0.303 376 T C -1.711 173.059 174.700 0.117 0.000 1.142 376 T CA -0.301 61.884 62.100 0.142 0.000 1.007 376 T CB 0.633 69.625 68.868 0.208 0.000 1.156 376 T HN 0.633 nan 8.240 nan 0.000 0.490 377 L N 2.673 123.964 121.223 0.112 0.000 2.466 377 L HA 0.650 5.010 4.340 0.034 0.000 0.258 377 L C -0.022 176.909 176.870 0.101 0.000 0.973 377 L CA -0.874 54.022 54.840 0.094 0.000 0.826 377 L CB 1.755 43.869 42.059 0.092 0.000 1.372 377 L HN 0.968 nan 8.230 nan 0.000 0.409 378 C N 0.929 120.287 119.300 0.096 0.000 2.405 378 C HA 0.891 5.371 4.460 0.034 0.000 0.365 378 C C -0.076 174.984 174.990 0.116 0.000 1.233 378 C CA -0.812 58.267 59.018 0.101 0.000 2.230 378 C CB -0.273 27.523 27.740 0.093 0.000 2.443 378 C HN 0.634 nan 8.230 nan 0.000 0.556 379 I N 2.798 123.435 120.570 0.111 0.000 2.499 379 I HA 0.499 4.689 4.170 0.034 0.000 0.288 379 I C 0.987 177.168 176.117 0.107 0.000 1.048 379 I CA -0.292 61.072 61.300 0.106 0.000 1.062 379 I CB 1.664 39.722 38.000 0.098 0.000 1.238 379 I HN 1.048 nan 8.210 nan 0.000 0.426 380 G N 2.940 111.798 108.800 0.097 0.000 2.391 380 G HA2 0.360 4.340 3.960 0.034 0.000 0.234 380 G HA3 0.360 4.340 3.960 0.034 0.000 0.234 380 G C 0.979 175.943 174.900 0.108 0.000 1.284 380 G CA 0.656 45.810 45.100 0.090 0.000 0.873 380 G HN 1.260 nan 8.290 nan 0.000 0.549 381 G N 0.017 108.909 108.800 0.154 0.000 2.195 381 G HA2 0.265 4.245 3.960 0.034 0.000 0.246 381 G HA3 0.265 4.245 3.960 0.034 0.000 0.246 381 G C 1.153 176.191 174.900 0.230 0.000 0.984 381 G CA 0.829 46.086 45.100 0.262 0.000 0.633 381 G HN 2.797 nan 8.290 nan 0.000 0.525 382 G N -0.808 108.090 108.800 0.163 0.000 2.871 382 G HA2 0.181 4.161 3.960 0.034 0.000 0.262 382 G HA3 0.181 4.161 3.960 0.034 0.000 0.262 382 G C -0.245 174.714 174.900 0.099 0.000 1.126 382 G CA 0.701 45.874 45.100 0.123 0.000 1.130 382 G HN 1.253 nan 8.290 nan 0.000 0.549 383 M N -0.639 119.019 119.600 0.097 0.000 2.569 383 M HA 0.695 5.195 4.480 0.034 0.000 0.279 383 M C 0.277 176.631 176.300 0.091 0.000 1.253 383 M CA -0.276 55.078 55.300 0.090 0.000 0.867 383 M CB 2.547 35.205 32.600 0.097 0.000 1.727 383 M HN 0.754 nan 8.290 nan 0.000 0.467 384 G N 0.270 109.124 108.800 0.089 0.000 2.642 384 G HA2 0.767 4.747 3.960 0.034 0.000 0.293 384 G HA3 0.767 4.747 3.960 0.034 0.000 0.293 384 G C -2.235 172.735 174.900 0.116 0.000 1.341 384 G CA -0.684 44.474 45.100 0.096 0.000 0.916 384 G HN 0.588 nan 8.290 nan 0.000 0.474 385 V N -0.360 119.634 119.914 0.133 0.000 2.841 385 V HA 0.905 5.046 4.120 0.034 0.000 0.310 385 V C -0.635 175.560 176.094 0.168 0.000 1.090 385 V CA 0.005 62.410 62.300 0.176 0.000 0.930 385 V CB 1.609 33.544 31.823 0.187 0.000 1.014 385 V HN 1.758 nan 8.190 nan 0.000 0.425 386 A N 6.769 129.707 122.820 0.197 0.000 2.556 386 A HA 0.981 5.321 4.320 0.034 0.000 0.294 386 A C -1.087 176.617 177.584 0.200 0.000 1.091 386 A CA -0.625 51.515 52.037 0.173 0.000 0.704 386 A CB 2.180 21.273 19.000 0.155 0.000 1.300 386 A HN 1.392 nan 8.150 nan 0.000 0.406 387 M N 1.059 120.757 119.600 0.165 0.000 2.371 387 M HA 0.537 5.038 4.480 0.034 0.000 0.287 387 M C -1.943 174.423 176.300 0.110 0.000 1.149 387 M CA -0.293 55.105 55.300 0.163 0.000 0.929 387 M CB 1.704 34.396 32.600 0.153 0.000 1.683 387 M HN 0.705 nan 8.290 nan 0.000 0.470 388 C N 4.862 124.188 119.300 0.042 0.000 2.341 388 C HA 0.743 5.223 4.460 0.034 0.000 0.338 388 C C -0.370 174.658 174.990 0.062 0.000 1.257 388 C CA -0.690 58.331 59.018 0.005 0.000 1.883 388 C CB 0.478 27.984 27.740 -0.389 0.000 2.334 388 C HN 0.622 nan 8.230 nan 0.000 0.524 389 I N 2.578 123.282 120.570 0.223 0.000 2.608 389 I HA 0.500 4.690 4.170 0.034 0.000 0.295 389 I C -0.160 176.149 176.117 0.321 0.000 1.049 389 I CA -0.424 60.990 61.300 0.190 0.000 1.063 389 I CB 1.699 39.767 38.000 0.113 0.000 1.248 389 I HN 0.726 nan 8.210 nan 0.000 0.424 390 E N 2.965 123.317 120.200 0.252 0.000 2.234 390 E HA 0.479 4.849 4.350 0.034 0.000 0.266 390 E C -0.545 176.120 176.600 0.109 0.000 0.877 390 E CA -0.441 56.102 56.400 0.238 0.000 0.758 390 E CB 1.777 31.669 29.700 0.321 0.000 1.170 390 E HN 0.687 nan 8.360 nan 0.000 0.415 391 S N 3.530 119.264 115.700 0.056 0.000 2.614 391 S HA 0.467 4.957 4.470 0.034 0.000 0.265 391 S C 0.097 174.713 174.600 0.027 0.000 1.303 391 S CA -0.622 57.592 58.200 0.023 0.000 1.000 391 S CB 0.736 63.936 63.200 -0.000 0.000 0.935 391 S HN 0.494 nan 8.310 nan 0.000 0.551 392 L N 0.000 121.232 121.223 0.015 0.000 2.949 392 L HA 0.000 4.360 4.340 0.034 0.000 0.249 392 L CA 0.000 54.849 54.840 0.015 0.000 0.813 392 L CB 0.000 42.068 42.059 0.016 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502