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 2bon_1_A DATA FIRST_RESID 5 DATA SEQUENCE PASLLILNGK STDNLPLREA IMLLREEGMT IHVRVTWEKG DAARYVEEAR DATA SEQUENCE KFGVATVIAG GGDGTINEVS TALIQCEGDD IPALGILPLG TANDFATSVG DATA SEQUENCE IPEALDKALK LAIAGDAIAI DMAQVNKQTC FINMATGGFG TRIXXXXXXX DATA SEQUENCE XXXALGSVSY IIHGLMRMDT LQPDRCEIRG ENFHWQGDAL VIGIGNGRQA DATA SEQUENCE GGGQQLCPNA LINDGLLQLR IFTGDEILPA LVSTLKSDED NPNIIEGASS DATA SEQUENCE WFDIQAPHDI TFNLDGEPLS GQNFHIEILP AALRCRLPPD CPLLRST 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.103 63.100 0.005 0.000 0.800 5 P CB 0.000 31.709 31.700 0.015 0.000 0.726 6 A N 1.217 124.040 122.820 0.004 0.000 2.466 6 A HA 0.570 4.876 4.320 -0.024 0.000 0.238 6 A C 0.572 178.172 177.584 0.027 0.000 1.074 6 A CA 0.763 52.798 52.037 -0.004 0.000 0.774 6 A CB -0.260 18.750 19.000 0.017 0.000 1.015 6 A HN 0.933 nan 8.150 nan 0.000 0.498 7 S N 0.339 116.051 115.700 0.020 0.000 2.618 7 S HA 0.712 5.168 4.470 -0.024 0.000 0.277 7 S C -0.993 173.672 174.600 0.107 0.000 1.138 7 S CA -0.707 57.525 58.200 0.054 0.000 0.844 7 S CB 1.318 64.532 63.200 0.022 0.000 1.127 7 S HN 1.252 nan 8.310 nan 0.000 0.474 8 L N 1.792 123.083 121.223 0.114 0.000 2.376 8 L HA 0.668 4.994 4.340 -0.024 0.000 0.275 8 L C -1.581 175.333 176.870 0.074 0.000 0.987 8 L CA -0.997 53.918 54.840 0.125 0.000 0.828 8 L CB 1.548 43.690 42.059 0.138 0.000 1.249 8 L HN 0.804 nan 8.230 nan 0.000 0.409 9 L N 6.840 128.091 121.223 0.047 0.000 2.261 9 L HA 0.472 4.798 4.340 -0.024 0.000 0.289 9 L C -0.570 176.310 176.870 0.016 0.000 1.059 9 L CA 0.153 55.010 54.840 0.027 0.000 0.816 9 L CB 0.607 42.671 42.059 0.009 0.000 1.191 9 L HN 0.466 nan 8.230 nan 0.000 0.431 10 I N 6.653 127.246 120.570 0.038 0.000 2.291 10 I HA 0.193 4.349 4.170 -0.024 0.000 0.292 10 I C -0.120 176.025 176.117 0.046 0.000 1.064 10 I CA -0.164 61.165 61.300 0.048 0.000 1.269 10 I CB 0.456 38.517 38.000 0.101 0.000 1.418 10 I HN 0.478 nan 8.210 nan 0.000 0.485 11 L N 6.026 127.267 121.223 0.030 0.000 2.352 11 L HA 0.431 4.756 4.340 -0.024 0.000 0.269 11 L C 0.371 177.276 176.870 0.058 0.000 1.034 11 L CA -0.583 54.278 54.840 0.035 0.000 0.806 11 L CB 1.695 43.764 42.059 0.017 0.000 1.244 11 L HN 0.576 nan 8.230 nan 0.000 0.447 12 N N 0.376 119.109 118.700 0.054 0.000 2.448 12 N HA 0.179 4.905 4.740 -0.024 0.000 0.274 12 N C 0.830 176.382 175.510 0.069 0.000 1.239 12 N CA 0.375 53.462 53.050 0.061 0.000 0.982 12 N CB 1.636 40.149 38.487 0.043 0.000 1.199 12 N HN 0.698 nan 8.380 nan 0.000 0.576 13 G N -0.076 108.765 108.800 0.069 0.000 2.448 13 G HA2 -0.157 3.789 3.960 -0.024 0.000 0.219 13 G HA3 -0.157 3.789 3.960 -0.024 0.000 0.219 13 G C 0.304 175.237 174.900 0.057 0.000 1.127 13 G CA 0.888 46.035 45.100 0.079 0.000 0.766 13 G HN 0.491 nan 8.290 nan 0.000 0.552 14 K N 0.820 121.243 120.400 0.039 0.000 2.457 14 K HA 0.480 4.785 4.320 -0.024 0.000 0.226 14 K C -0.169 176.449 176.600 0.030 0.000 1.114 14 K CA -0.164 56.142 56.287 0.031 0.000 1.089 14 K CB 0.844 33.357 32.500 0.022 0.000 1.739 14 K HN 0.122 nan 8.250 nan 0.000 0.473 15 S N -1.370 114.349 115.700 0.032 0.000 2.079 15 S HA -0.052 4.404 4.470 -0.024 0.000 0.237 15 S C 1.143 175.757 174.600 0.024 0.000 0.900 15 S CA -0.332 57.884 58.200 0.026 0.000 1.599 15 S CB 0.518 63.734 63.200 0.027 0.000 1.167 15 S HN 0.398 nan 8.310 nan 0.000 0.551 16 T N 3.123 117.695 114.554 0.029 0.000 3.072 16 T HA -0.038 4.297 4.350 -0.024 0.000 0.266 16 T C 0.710 175.422 174.700 0.020 0.000 1.127 16 T CA 1.395 63.510 62.100 0.026 0.000 1.107 16 T CB -0.246 68.644 68.868 0.037 0.000 0.910 16 T HN 0.613 nan 8.240 nan 0.000 0.513 17 D N -0.155 120.257 120.400 0.020 0.000 2.623 17 D HA 0.057 4.683 4.640 -0.024 0.000 0.252 17 D C -0.177 176.131 176.300 0.013 0.000 1.294 17 D CA -0.424 53.585 54.000 0.016 0.000 0.824 17 D CB -0.341 40.469 40.800 0.017 0.000 1.070 17 D HN 0.035 nan 8.370 nan 0.000 0.487 18 N N 1.892 120.599 118.700 0.012 0.000 2.439 18 N HA 0.084 4.809 4.740 -0.024 0.000 0.243 18 N C 0.922 176.435 175.510 0.006 0.000 1.088 18 N CA -0.238 52.818 53.050 0.010 0.000 0.940 18 N CB 1.106 39.600 38.487 0.012 0.000 1.180 18 N HN 0.211 nan 8.380 nan 0.000 0.505 19 L N 6.222 127.448 121.223 0.005 0.000 2.027 19 L HA 0.058 4.384 4.340 -0.024 0.000 0.206 19 L C -0.855 176.015 176.870 0.001 0.000 1.074 19 L CA 1.007 55.849 54.840 0.002 0.000 0.745 19 L CB -0.658 41.402 42.059 0.002 0.000 0.898 19 L HN 0.388 nan 8.230 nan 0.000 0.433 20 P HA -0.237 nan 4.420 nan 0.000 0.215 20 P C 1.704 179.004 177.300 -0.000 0.000 1.157 20 P CA 1.422 64.522 63.100 0.001 0.000 0.874 20 P CB -0.122 31.580 31.700 0.002 0.000 0.790 21 L N -0.225 120.999 121.223 0.002 0.000 1.989 21 L HA -0.143 4.183 4.340 -0.024 0.000 0.211 21 L C 2.538 179.406 176.870 -0.003 0.000 1.071 21 L CA 1.928 56.769 54.840 0.001 0.000 0.749 21 L CB -1.101 40.961 42.059 0.005 0.000 0.890 21 L HN -0.246 nan 8.230 nan 0.000 0.431 22 R N -0.688 119.810 120.500 -0.003 0.000 2.094 22 R HA -0.189 4.136 4.340 -0.024 0.000 0.239 22 R C 2.290 178.585 176.300 -0.010 0.000 1.137 22 R CA 1.781 57.877 56.100 -0.007 0.000 0.943 22 R CB -0.276 30.022 30.300 -0.005 0.000 0.850 22 R HN 0.457 nan 8.270 nan 0.000 0.433 23 E N 0.089 120.285 120.200 -0.007 0.000 2.070 23 E HA -0.225 4.111 4.350 -0.024 0.000 0.197 23 E C 1.875 178.469 176.600 -0.011 0.000 1.004 23 E CA 1.496 57.891 56.400 -0.008 0.000 0.805 23 E CB -0.308 29.388 29.700 -0.006 0.000 0.744 23 E HN 0.476 nan 8.360 nan 0.000 0.451 24 A N 1.314 124.129 122.820 -0.009 0.000 1.845 24 A HA -0.186 4.120 4.320 -0.024 0.000 0.215 24 A C 2.380 179.954 177.584 -0.015 0.000 1.195 24 A CA 1.528 53.559 52.037 -0.010 0.000 0.616 24 A CB -0.877 18.119 19.000 -0.007 0.000 0.832 24 A HN 0.194 nan 8.150 nan 0.000 0.443 25 I N -0.767 119.793 120.570 -0.017 0.000 2.113 25 I HA -0.349 3.807 4.170 -0.024 0.000 0.242 25 I C 2.718 178.816 176.117 -0.032 0.000 1.064 25 I CA 1.652 62.937 61.300 -0.025 0.000 1.320 25 I CB -0.356 37.628 38.000 -0.026 0.000 1.028 25 I HN 0.293 nan 8.210 nan 0.000 0.406 26 M N -0.323 119.261 119.600 -0.027 0.000 2.202 26 M HA -0.185 4.280 4.480 -0.024 0.000 0.262 26 M C 2.311 178.594 176.300 -0.027 0.000 1.063 26 M CA 1.606 56.889 55.300 -0.029 0.000 1.097 26 M CB -1.014 31.572 32.600 -0.022 0.000 1.382 26 M HN 0.288 nan 8.290 nan 0.000 0.413 27 L N -0.085 121.124 121.223 -0.022 0.000 2.240 27 L HA -0.031 4.294 4.340 -0.024 0.000 0.211 27 L C 1.878 178.734 176.870 -0.023 0.000 1.106 27 L CA 1.403 56.231 54.840 -0.020 0.000 0.793 27 L CB -0.477 41.573 42.059 -0.015 0.000 0.927 27 L HN 0.210 nan 8.230 nan 0.000 0.446 28 L N -1.281 119.926 121.223 -0.027 0.000 2.270 28 L HA -0.038 4.287 4.340 -0.024 0.000 0.210 28 L C 2.571 179.416 176.870 -0.041 0.000 1.104 28 L CA 0.460 55.282 54.840 -0.031 0.000 0.804 28 L CB -0.317 41.724 42.059 -0.030 0.000 0.937 28 L HN 0.193 nan 8.230 nan 0.000 0.450 29 R N 0.939 121.410 120.500 -0.048 0.000 2.075 29 R HA -0.142 4.184 4.340 -0.024 0.000 0.232 29 R C 1.456 177.727 176.300 -0.049 0.000 1.126 29 R CA 1.200 57.264 56.100 -0.060 0.000 0.963 29 R CB -0.063 30.197 30.300 -0.067 0.000 0.858 29 R HN 0.449 nan 8.270 nan 0.000 0.435 30 E N 0.082 120.260 120.200 -0.037 0.000 2.296 30 E HA -0.035 4.301 4.350 -0.024 0.000 0.196 30 E C 0.406 176.990 176.600 -0.026 0.000 1.143 30 E CA 0.194 56.576 56.400 -0.030 0.000 1.145 30 E CB 0.380 30.066 29.700 -0.025 0.000 1.215 30 E HN 0.321 nan 8.360 nan 0.000 0.447 31 E N -0.175 120.008 120.200 -0.028 0.000 2.641 31 E HA 0.123 4.458 4.350 -0.024 0.000 0.224 31 E C 0.745 177.330 176.600 -0.026 0.000 0.951 31 E CA 0.377 56.763 56.400 -0.024 0.000 1.102 31 E CB 0.746 30.433 29.700 -0.022 0.000 1.091 31 E HN 0.481 nan 8.360 nan 0.000 0.507 32 G N 1.409 110.190 108.800 -0.033 0.000 2.192 32 G HA2 -0.201 3.744 3.960 -0.024 0.000 0.193 32 G HA3 -0.201 3.744 3.960 -0.024 0.000 0.193 32 G C 0.152 175.025 174.900 -0.045 0.000 0.999 32 G CA -0.048 45.031 45.100 -0.034 0.000 0.659 32 G HN 0.086 nan 8.290 nan 0.000 0.503 33 M N 1.700 121.268 119.600 -0.052 0.000 2.249 33 M HA 0.461 4.927 4.480 -0.024 0.000 0.351 33 M C 0.184 176.423 176.300 -0.102 0.000 1.180 33 M CA 0.201 55.463 55.300 -0.064 0.000 1.127 33 M CB 1.250 33.817 32.600 -0.055 0.000 1.546 33 M HN 0.025 nan 8.290 nan 0.000 0.461 34 T N 4.262 118.740 114.554 -0.127 0.000 2.738 34 T HA 0.569 4.905 4.350 -0.024 0.000 0.298 34 T C -0.576 173.959 174.700 -0.275 0.000 0.962 34 T CA -0.403 61.560 62.100 -0.227 0.000 0.972 34 T CB -0.177 68.561 68.868 -0.216 0.000 0.928 34 T HN 0.568 nan 8.240 nan 0.000 0.474 35 I N 2.378 122.748 120.570 -0.333 0.000 2.517 35 I HA 0.451 4.606 4.170 -0.024 0.000 0.280 35 I C -0.771 175.156 176.117 -0.316 0.000 1.061 35 I CA -0.742 60.398 61.300 -0.267 0.000 1.091 35 I CB 0.854 38.780 38.000 -0.124 0.000 1.205 35 I HN 0.535 nan 8.210 nan 0.000 0.459 36 H N 4.995 123.980 119.070 -0.141 0.000 2.683 36 H HA 0.545 5.086 4.556 -0.025 0.000 0.339 36 H C -0.479 174.788 175.328 -0.101 0.000 1.081 36 H CA -0.278 55.679 56.048 -0.152 0.000 1.432 36 H CB 1.456 31.091 29.762 -0.212 0.000 1.462 36 H HN 0.419 nan 8.280 nan 0.000 0.557 37 V N 4.939 124.861 119.914 0.014 0.000 2.409 37 V HA 0.405 4.511 4.120 -0.024 0.000 0.291 37 V C -0.129 175.911 176.094 -0.090 0.000 1.020 37 V CA -0.826 61.455 62.300 -0.031 0.000 0.848 37 V CB 1.078 32.880 31.823 -0.034 0.000 0.990 37 V HN 0.684 nan 8.190 nan 0.000 0.430 38 R N 3.224 123.625 120.500 -0.166 0.000 2.670 38 R HA 0.748 5.074 4.340 -0.024 0.000 0.289 38 R C -1.188 174.945 176.300 -0.278 0.000 0.965 38 R CA -0.831 55.020 56.100 -0.416 0.000 0.899 38 R CB 2.209 31.986 30.300 -0.871 0.000 1.173 38 R HN 0.445 nan 8.270 nan 0.000 0.456 39 V N 2.112 121.890 119.914 -0.226 0.000 2.448 39 V HA 0.380 4.485 4.120 -0.024 0.000 0.295 39 V C 0.408 176.623 176.094 0.201 0.000 1.025 39 V CA -0.788 61.520 62.300 0.013 0.000 0.859 39 V CB 1.910 33.759 31.823 0.044 0.000 0.988 39 V HN 0.926 nan 8.190 nan 0.000 0.431 40 T N 0.543 115.246 114.554 0.247 0.000 2.913 40 T HA 0.305 4.641 4.350 -0.024 0.000 0.287 40 T C 0.052 174.943 174.700 0.319 0.000 1.008 40 T CA -0.181 62.115 62.100 0.326 0.000 1.067 40 T CB 1.706 70.712 68.868 0.228 0.000 0.996 40 T HN 0.810 nan 8.240 nan 0.000 0.513 41 W N 1.245 122.607 121.300 0.104 0.000 3.231 41 W HA 0.441 5.086 4.660 -0.025 0.000 0.234 41 W C 0.388 176.931 176.519 0.041 0.000 1.099 41 W CA -0.220 57.164 57.345 0.065 0.000 1.467 41 W CB 0.663 30.160 29.460 0.062 0.000 0.800 41 W HN 0.915 nan 8.180 nan 0.000 0.739 42 E N 0.873 121.157 120.200 0.141 0.000 2.449 42 E HA 0.221 4.557 4.350 -0.024 0.000 0.278 42 E C -0.900 175.711 176.600 0.017 0.000 0.992 42 E CA -0.860 55.519 56.400 -0.035 0.000 0.807 42 E CB 1.270 31.007 29.700 0.061 0.000 1.350 42 E HN -0.107 nan 8.360 nan 0.000 0.462 43 K N 0.424 120.812 120.400 -0.019 0.000 2.319 43 K HA 0.414 4.720 4.320 -0.024 0.000 0.265 43 K C 0.719 177.324 176.600 0.008 0.000 1.000 43 K CA 0.315 56.601 56.287 -0.002 0.000 0.943 43 K CB 0.804 33.297 32.500 -0.012 0.000 0.950 43 K HN 0.761 nan 8.250 nan 0.000 0.485 44 G N 1.598 110.398 108.800 -0.000 0.000 2.258 44 G HA2 -0.255 3.691 3.960 -0.024 0.000 0.233 44 G HA3 -0.255 3.691 3.960 -0.024 0.000 0.233 44 G C 0.544 175.411 174.900 -0.056 0.000 1.006 44 G CA 0.367 45.456 45.100 -0.018 0.000 0.620 44 G HN 0.697 nan 8.290 nan 0.000 0.511 45 D N 0.936 121.310 120.400 -0.045 0.000 2.149 45 D HA 0.250 4.876 4.640 -0.024 0.000 0.201 45 D C 2.718 178.939 176.300 -0.132 0.000 0.972 45 D CA 1.683 55.593 54.000 -0.150 0.000 0.835 45 D CB -0.556 40.254 40.800 0.016 0.000 0.966 45 D HN 0.655 nan 8.370 nan 0.000 0.476 46 A N 1.172 124.014 122.820 0.037 0.000 1.877 46 A HA -0.072 4.234 4.320 -0.024 0.000 0.216 46 A C 2.327 179.945 177.584 0.058 0.000 1.186 46 A CA 2.317 54.421 52.037 0.111 0.000 0.620 46 A CB -0.893 18.160 19.000 0.088 0.000 0.822 46 A HN 0.219 nan 8.150 nan 0.000 0.443 47 A N -0.295 122.528 122.820 0.005 0.000 1.892 47 A HA -0.260 4.046 4.320 -0.024 0.000 0.218 47 A C 2.281 179.842 177.584 -0.038 0.000 1.188 47 A CA 2.093 54.124 52.037 -0.009 0.000 0.631 47 A CB -0.579 18.409 19.000 -0.020 0.000 0.822 47 A HN 0.568 nan 8.150 nan 0.000 0.447 48 R N -2.077 118.346 120.500 -0.128 0.000 2.081 48 R HA -0.172 4.154 4.340 -0.024 0.000 0.235 48 R C 1.831 178.060 176.300 -0.119 0.000 1.131 48 R CA 1.881 57.863 56.100 -0.196 0.000 0.960 48 R CB -0.333 29.749 30.300 -0.364 0.000 0.856 48 R HN 0.603 nan 8.270 nan 0.000 0.436 49 Y N -0.590 119.728 120.300 0.031 0.000 2.395 49 Y HA -0.042 4.493 4.550 -0.025 0.000 0.293 49 Y C 2.189 178.113 175.900 0.041 0.000 1.123 49 Y CA 0.165 58.289 58.100 0.041 0.000 1.227 49 Y CB -0.366 38.129 38.460 0.057 0.000 1.012 49 Y HN -0.143 nan 8.280 nan 0.000 0.552 50 V N -0.033 119.981 119.914 0.166 0.000 2.287 50 V HA -0.285 3.821 4.120 -0.024 0.000 0.248 50 V C 2.216 178.355 176.094 0.075 0.000 1.053 50 V CA 2.240 64.603 62.300 0.106 0.000 1.027 50 V CB -0.391 31.473 31.823 0.068 0.000 0.646 50 V HN 0.226 nan 8.190 nan 0.000 0.447 51 E N -0.361 119.865 120.200 0.044 0.000 2.150 51 E HA -0.190 4.146 4.350 -0.024 0.000 0.193 51 E C 2.244 178.842 176.600 -0.004 0.000 0.985 51 E CA 1.017 57.423 56.400 0.011 0.000 0.814 51 E CB -0.105 29.586 29.700 -0.014 0.000 0.752 51 E HN 0.647 nan 8.360 nan 0.000 0.466 52 E N -0.452 119.763 120.200 0.026 0.000 2.106 52 E HA -0.181 4.155 4.350 -0.024 0.000 0.192 52 E C 1.925 178.525 176.600 0.000 0.000 0.984 52 E CA 0.804 57.183 56.400 -0.035 0.000 0.806 52 E CB -0.084 29.658 29.700 0.070 0.000 0.750 52 E HN 0.286 nan 8.360 nan 0.000 0.458 53 A N 1.828 124.727 122.820 0.132 0.000 1.892 53 A HA -0.238 4.068 4.320 -0.024 0.000 0.218 53 A C 2.155 179.818 177.584 0.133 0.000 1.188 53 A CA 1.484 53.632 52.037 0.184 0.000 0.631 53 A CB -0.531 18.556 19.000 0.146 0.000 0.822 53 A HN 0.167 nan 8.150 nan 0.000 0.447 54 R N -0.390 120.147 120.500 0.062 0.000 2.080 54 R HA -0.137 4.189 4.340 -0.024 0.000 0.236 54 R C 2.128 178.432 176.300 0.006 0.000 1.137 54 R CA 1.519 57.640 56.100 0.035 0.000 0.943 54 R CB -0.524 29.783 30.300 0.012 0.000 0.846 54 R HN 0.443 nan 8.270 nan 0.000 0.431 55 K N -0.034 120.321 120.400 -0.075 0.000 2.127 55 K HA -0.157 4.148 4.320 -0.024 0.000 0.208 55 K C 1.981 178.498 176.600 -0.139 0.000 1.047 55 K CA 1.283 57.475 56.287 -0.158 0.000 0.927 55 K CB -0.282 32.041 32.500 -0.296 0.000 0.716 55 K HN 0.115 nan 8.250 nan 0.000 0.450 56 F N 0.242 120.170 119.950 -0.037 0.000 2.502 56 F HA 0.025 4.538 4.527 -0.024 0.000 0.298 56 F C 1.545 177.351 175.800 0.010 0.000 1.111 56 F CA 1.048 59.027 58.000 -0.035 0.000 1.445 56 F CB -0.406 38.525 39.000 -0.115 0.000 1.081 56 F HN 0.254 nan 8.300 nan 0.000 0.558 57 G N 0.878 109.781 108.800 0.171 0.000 2.212 57 G HA2 -0.223 3.723 3.960 -0.024 0.000 0.255 57 G HA3 -0.223 3.723 3.960 -0.024 0.000 0.255 57 G C 0.080 175.054 174.900 0.123 0.000 1.062 57 G CA 0.107 45.276 45.100 0.117 0.000 0.815 57 G HN 0.208 nan 8.290 nan 0.000 0.497 58 V N -0.288 119.712 119.914 0.144 0.000 2.881 58 V HA 0.590 4.696 4.120 -0.024 0.000 0.303 58 V C 1.570 177.716 176.094 0.087 0.000 1.070 58 V CA 0.889 63.267 62.300 0.129 0.000 1.074 58 V CB 1.565 33.486 31.823 0.163 0.000 1.012 58 V HN 0.986 nan 8.190 nan 0.000 0.482 59 A N 3.281 126.143 122.820 0.070 0.000 2.063 59 A HA 0.296 4.602 4.320 -0.024 0.000 0.211 59 A C 0.854 178.468 177.584 0.050 0.000 1.177 59 A CA 0.559 52.627 52.037 0.052 0.000 0.759 59 A CB 0.205 19.229 19.000 0.040 0.000 0.857 59 A HN 0.748 nan 8.150 nan 0.000 0.468 60 T N -0.202 114.386 114.554 0.055 0.000 2.921 60 T HA 0.505 4.841 4.350 -0.024 0.000 0.297 60 T C -1.038 173.701 174.700 0.064 0.000 1.013 60 T CA -0.389 61.743 62.100 0.053 0.000 0.990 60 T CB 1.953 70.847 68.868 0.043 0.000 1.023 60 T HN -0.070 nan 8.240 nan 0.000 0.447 61 V N 4.146 124.099 119.914 0.065 0.000 2.370 61 V HA 0.469 4.575 4.120 -0.024 0.000 0.279 61 V C -0.154 175.977 176.094 0.062 0.000 1.029 61 V CA -0.694 61.648 62.300 0.071 0.000 0.870 61 V CB 0.982 32.850 31.823 0.076 0.000 0.984 61 V HN 0.769 nan 8.190 nan 0.000 0.451 62 I N 4.347 124.953 120.570 0.059 0.000 2.330 62 I HA 0.522 4.678 4.170 -0.024 0.000 0.289 62 I C 0.638 176.788 176.117 0.055 0.000 1.001 62 I CA -0.412 60.919 61.300 0.053 0.000 1.193 62 I CB 1.569 39.594 38.000 0.041 0.000 1.345 62 I HN 0.653 nan 8.210 nan 0.000 0.461 63 A N 5.264 128.119 122.820 0.058 0.000 2.376 63 A HA 0.526 4.831 4.320 -0.024 0.000 0.298 63 A C 0.699 178.315 177.584 0.054 0.000 1.271 63 A CA -0.328 51.743 52.037 0.057 0.000 0.926 63 A CB -0.253 18.779 19.000 0.054 0.000 1.141 63 A HN 0.885 nan 8.150 nan 0.000 0.539 64 G N 1.950 110.779 108.800 0.047 0.000 2.807 64 G HA2 0.572 4.517 3.960 -0.024 0.000 0.316 64 G HA3 0.572 4.517 3.960 -0.024 0.000 0.316 64 G C 0.313 175.238 174.900 0.042 0.000 0.900 64 G CA 0.389 45.513 45.100 0.041 0.000 1.499 64 G HN 1.513 nan 8.290 nan 0.000 0.484 65 G N 0.265 109.091 108.800 0.045 0.000 2.336 65 G HA2 0.595 4.541 3.960 -0.024 0.000 0.286 65 G HA3 0.595 4.541 3.960 -0.024 0.000 0.286 65 G C 0.189 175.116 174.900 0.046 0.000 1.269 65 G CA 0.065 45.190 45.100 0.041 0.000 0.873 65 G HN 0.854 nan 8.290 nan 0.000 0.494 66 G N -1.034 107.789 108.800 0.038 0.000 2.553 66 G HA2 0.421 4.366 3.960 -0.024 0.000 0.278 66 G HA3 0.421 4.366 3.960 -0.024 0.000 0.278 66 G C 0.480 175.405 174.900 0.042 0.000 1.349 66 G CA 0.789 45.913 45.100 0.040 0.000 1.037 66 G HN 0.560 nan 8.290 nan 0.000 0.508 67 D N -0.599 119.826 120.400 0.040 0.000 2.178 67 D HA -0.031 4.595 4.640 -0.024 0.000 0.201 67 D C 2.467 178.765 176.300 -0.004 0.000 0.980 67 D CA 1.450 55.466 54.000 0.028 0.000 0.842 67 D CB -0.094 40.730 40.800 0.038 0.000 0.948 67 D HN 0.412 nan 8.370 nan 0.000 0.472 68 G N 0.284 109.085 108.800 0.001 0.000 2.491 68 G HA2 -0.320 3.626 3.960 -0.024 0.000 0.218 68 G HA3 -0.320 3.626 3.960 -0.024 0.000 0.218 68 G C 1.722 176.624 174.900 0.003 0.000 1.180 68 G CA 1.528 46.627 45.100 -0.003 0.000 0.774 68 G HN 0.210 nan 8.290 nan 0.000 0.562 69 T N 1.291 115.854 114.554 0.014 0.000 2.746 69 T HA -0.066 4.269 4.350 -0.024 0.000 0.267 69 T C 2.410 177.121 174.700 0.019 0.000 1.039 69 T CA 1.129 63.244 62.100 0.024 0.000 1.142 69 T CB -0.176 68.713 68.868 0.036 0.000 0.866 69 T HN 0.248 nan 8.240 nan 0.000 0.444 70 I N 1.381 121.957 120.570 0.009 0.000 2.286 70 I HA -0.172 3.984 4.170 -0.024 0.000 0.248 70 I C 2.482 178.570 176.117 -0.049 0.000 1.115 70 I CA 1.036 62.329 61.300 -0.012 0.000 1.392 70 I CB -0.302 37.681 38.000 -0.028 0.000 1.065 70 I HN 0.173 nan 8.210 nan 0.000 0.418 71 N N 0.579 119.248 118.700 -0.051 0.000 2.270 71 N HA -0.151 4.575 4.740 -0.024 0.000 0.181 71 N C 1.722 177.223 175.510 -0.015 0.000 1.016 71 N CA 1.108 54.131 53.050 -0.046 0.000 0.870 71 N CB 0.087 38.559 38.487 -0.025 0.000 0.979 71 N HN 0.306 nan 8.380 nan 0.000 0.431 72 E N -0.678 119.522 120.200 0.000 0.000 2.047 72 E HA -0.114 4.221 4.350 -0.024 0.000 0.191 72 E C 1.859 178.470 176.600 0.018 0.000 0.987 72 E CA 1.146 57.553 56.400 0.013 0.000 0.799 72 E CB 0.060 29.773 29.700 0.023 0.000 0.752 72 E HN 0.122 nan 8.360 nan 0.000 0.449 73 V N 0.889 120.817 119.914 0.023 0.000 2.295 73 V HA -0.255 3.851 4.120 -0.024 0.000 0.246 73 V C 2.276 178.379 176.094 0.016 0.000 1.049 73 V CA 1.871 64.191 62.300 0.032 0.000 1.024 73 V CB -0.537 31.312 31.823 0.044 0.000 0.648 73 V HN 0.190 nan 8.190 nan 0.000 0.447 74 S N -0.102 115.595 115.700 -0.005 0.000 2.359 74 S HA -0.238 4.218 4.470 -0.024 0.000 0.224 74 S C 2.104 176.694 174.600 -0.017 0.000 1.035 74 S CA 2.130 60.318 58.200 -0.020 0.000 1.018 74 S CB -0.537 62.625 63.200 -0.064 0.000 0.876 74 S HN 0.682 nan 8.310 nan 0.000 0.448 75 T N 2.180 116.725 114.554 -0.015 0.000 2.746 75 T HA -0.056 4.279 4.350 -0.024 0.000 0.267 75 T C 2.098 176.798 174.700 -0.001 0.000 1.039 75 T CA 1.261 63.355 62.100 -0.009 0.000 1.142 75 T CB -0.468 68.400 68.868 -0.001 0.000 0.866 75 T HN 0.471 nan 8.240 nan 0.000 0.444 76 A N 1.026 123.850 122.820 0.007 0.000 1.898 76 A HA 0.068 4.374 4.320 -0.024 0.000 0.216 76 A C 2.300 179.891 177.584 0.012 0.000 1.181 76 A CA 1.046 53.090 52.037 0.011 0.000 0.620 76 A CB -0.801 18.212 19.000 0.021 0.000 0.819 76 A HN 0.457 nan 8.150 nan 0.000 0.442 77 L N 0.073 121.304 121.223 0.015 0.000 2.012 77 L HA -0.207 4.119 4.340 -0.024 0.000 0.210 77 L C 2.579 179.453 176.870 0.007 0.000 1.073 77 L CA 1.813 56.662 54.840 0.015 0.000 0.748 77 L CB -0.671 41.400 42.059 0.020 0.000 0.891 77 L HN 0.685 nan 8.230 nan 0.000 0.431 78 I N -3.095 117.475 120.570 -0.001 0.000 2.756 78 I HA -0.226 3.930 4.170 -0.024 0.000 0.262 78 I C 2.037 178.151 176.117 -0.005 0.000 1.225 78 I CA 1.229 62.525 61.300 -0.007 0.000 1.472 78 I CB -0.420 37.569 38.000 -0.018 0.000 1.094 78 I HN 0.330 nan 8.210 nan 0.000 0.454 79 Q N 0.611 120.409 119.800 -0.003 0.000 2.432 79 Q HA 0.114 4.440 4.340 -0.024 0.000 0.205 79 Q C 0.690 176.689 176.000 -0.002 0.000 0.945 79 Q CA 0.070 55.871 55.803 -0.003 0.000 0.924 79 Q CB 0.164 28.901 28.738 -0.002 0.000 1.016 79 Q HN 0.541 nan 8.270 nan 0.000 0.503 80 C N 3.013 122.314 119.300 0.001 0.000 2.638 80 C HA 0.026 4.472 4.460 -0.024 0.000 0.410 80 C C 0.511 175.502 174.990 0.001 0.000 1.404 80 C CA -0.099 58.920 59.018 0.003 0.000 1.651 80 C CB -0.861 26.884 27.740 0.008 0.000 2.495 80 C HN 0.307 nan 8.230 nan 0.000 0.606 81 E N 2.163 122.363 120.200 -0.001 0.000 2.146 81 E HA 0.572 4.908 4.350 -0.024 0.000 0.282 81 E C 0.613 177.213 176.600 -0.000 0.000 0.989 81 E CA 0.116 56.514 56.400 -0.002 0.000 0.799 81 E CB 1.165 30.863 29.700 -0.004 0.000 1.088 81 E HN 1.014 nan 8.360 nan 0.000 0.397 82 G N 3.009 111.809 108.800 0.001 0.000 2.260 82 G HA2 -0.161 3.784 3.960 -0.024 0.000 0.250 82 G HA3 -0.161 3.784 3.960 -0.024 0.000 0.250 82 G C -0.484 174.419 174.900 0.005 0.000 1.340 82 G CA -0.427 44.674 45.100 0.002 0.000 1.056 82 G HN 0.455 nan 8.290 nan 0.000 0.471 83 D N 0.036 120.440 120.400 0.006 0.000 2.269 83 D HA 0.138 4.764 4.640 -0.024 0.000 0.220 83 D C 0.429 176.737 176.300 0.012 0.000 0.962 83 D CA 0.945 54.950 54.000 0.008 0.000 0.884 83 D CB 0.288 41.093 40.800 0.008 0.000 1.023 83 D HN 0.246 nan 8.370 nan 0.000 0.484 84 D N 0.513 120.922 120.400 0.015 0.000 3.035 84 D HA 0.250 4.875 4.640 -0.024 0.000 0.290 84 D C -0.061 176.255 176.300 0.026 0.000 1.360 84 D CA -0.264 53.748 54.000 0.021 0.000 0.862 84 D CB 0.243 41.058 40.800 0.024 0.000 1.078 84 D HN 0.173 nan 8.370 nan 0.000 0.487 85 I N 1.853 122.437 120.570 0.023 0.000 2.517 85 I HA 0.107 4.263 4.170 -0.024 0.000 0.285 85 I C -1.774 174.362 176.117 0.032 0.000 1.106 85 I CA -1.497 59.818 61.300 0.025 0.000 1.402 85 I CB 0.303 38.314 38.000 0.019 0.000 1.399 85 I HN -0.214 nan 8.210 nan 0.000 0.535 86 P HA 0.063 nan 4.420 nan 0.000 0.266 86 P C -0.290 177.034 177.300 0.041 0.000 1.195 86 P CA -0.178 62.949 63.100 0.045 0.000 0.768 86 P CB 0.544 32.278 31.700 0.057 0.000 0.838 87 A N 2.964 125.809 122.820 0.040 0.000 2.386 87 A HA 0.286 4.592 4.320 -0.024 0.000 0.246 87 A C -0.174 177.438 177.584 0.046 0.000 1.089 87 A CA -0.190 51.871 52.037 0.040 0.000 0.790 87 A CB -0.251 18.772 19.000 0.038 0.000 1.042 87 A HN 0.601 nan 8.150 nan 0.000 0.497 88 L N 1.388 122.641 121.223 0.050 0.000 2.276 88 L HA 0.676 5.002 4.340 -0.024 0.000 0.286 88 L C 0.457 177.365 176.870 0.065 0.000 1.061 88 L CA 0.506 55.380 54.840 0.058 0.000 0.807 88 L CB 0.932 43.027 42.059 0.060 0.000 1.177 88 L HN 0.733 nan 8.230 nan 0.000 0.429 89 G N 5.391 114.229 108.800 0.062 0.000 2.489 89 G HA2 0.709 4.655 3.960 -0.024 0.000 0.327 89 G HA3 0.709 4.655 3.960 -0.024 0.000 0.327 89 G C -1.204 173.739 174.900 0.072 0.000 1.189 89 G CA -0.663 44.475 45.100 0.062 0.000 0.962 89 G HN 0.630 nan 8.290 nan 0.000 0.486 90 I N 0.547 121.161 120.570 0.074 0.000 2.534 90 I HA 0.322 4.477 4.170 -0.024 0.000 0.288 90 I C -0.825 175.329 176.117 0.062 0.000 1.077 90 I CA -0.493 60.859 61.300 0.086 0.000 1.051 90 I CB 2.234 40.315 38.000 0.134 0.000 1.234 90 I HN 0.068 nan 8.210 nan 0.000 0.425 91 L N 7.565 128.822 121.223 0.056 0.000 2.322 91 L HA 0.463 4.789 4.340 -0.024 0.000 0.281 91 L C -2.117 174.782 176.870 0.048 0.000 1.014 91 L CA -1.606 53.260 54.840 0.043 0.000 0.815 91 L CB 2.186 44.264 42.059 0.033 0.000 1.247 91 L HN 0.323 nan 8.230 nan 0.000 0.421 92 P HA 0.122 nan 4.420 nan 0.000 0.231 92 P C 0.074 177.396 177.300 0.037 0.000 1.811 92 P CA 0.035 63.162 63.100 0.044 0.000 1.051 92 P CB 0.081 31.802 31.700 0.035 0.000 1.951 93 L N 0.582 121.829 121.223 0.039 0.000 2.872 93 L HA 0.354 4.679 4.340 -0.024 0.000 0.245 93 L C 1.377 178.267 176.870 0.033 0.000 1.211 93 L CA -0.236 54.624 54.840 0.032 0.000 1.013 93 L CB 0.348 42.425 42.059 0.030 0.000 1.326 93 L HN 0.222 nan 8.230 nan 0.000 0.525 94 G N -0.997 107.825 108.800 0.037 0.000 2.557 94 G HA2 0.338 4.284 3.960 -0.024 0.000 0.302 94 G HA3 0.338 4.284 3.960 -0.024 0.000 0.302 94 G C 0.757 175.678 174.900 0.034 0.000 1.311 94 G CA 0.090 45.211 45.100 0.035 0.000 1.030 94 G HN 0.079 nan 8.290 nan 0.000 0.509 95 T N 0.123 114.697 114.554 0.033 0.000 2.732 95 T HA 0.055 4.391 4.350 -0.024 0.000 0.261 95 T C 2.427 177.155 174.700 0.047 0.000 1.040 95 T CA 1.674 63.796 62.100 0.037 0.000 1.145 95 T CB -0.197 68.694 68.868 0.037 0.000 0.866 95 T HN 0.568 nan 8.240 nan 0.000 0.427 96 A N 1.020 123.871 122.820 0.050 0.000 1.993 96 A HA 0.206 4.512 4.320 -0.024 0.000 0.207 96 A C 0.951 178.570 177.584 0.058 0.000 1.224 96 A CA 0.205 52.279 52.037 0.061 0.000 0.749 96 A CB -0.101 18.933 19.000 0.058 0.000 0.884 96 A HN 0.435 nan 8.150 nan 0.000 0.467 97 N N 0.688 119.425 118.700 0.061 0.000 2.735 97 N HA -0.179 4.547 4.740 -0.024 0.000 0.248 97 N C -0.119 175.442 175.510 0.085 0.000 1.083 97 N CA 1.038 54.132 53.050 0.073 0.000 0.703 97 N CB -1.284 37.236 38.487 0.056 0.000 1.005 97 N HN 0.589 nan 8.380 nan 0.000 0.550 98 D N -0.197 120.259 120.400 0.094 0.000 2.092 98 D HA -0.145 4.480 4.640 -0.024 0.000 0.193 98 D C 1.627 178.003 176.300 0.126 0.000 0.994 98 D CA 1.038 55.094 54.000 0.094 0.000 0.828 98 D CB -0.227 40.624 40.800 0.084 0.000 0.963 98 D HN 0.380 nan 8.370 nan 0.000 0.450 99 F N 1.706 121.670 119.950 0.023 0.000 2.102 99 F HA -0.148 4.385 4.527 0.011 0.000 0.298 99 F C 2.301 178.116 175.800 0.024 0.000 1.105 99 F CA 1.550 59.567 58.000 0.028 0.000 1.239 99 F CB -0.425 38.596 39.000 0.035 0.000 0.991 99 F HN -0.088 nan 8.300 nan 0.000 0.474 100 A N -0.465 122.416 122.820 0.102 0.000 1.865 100 A HA -0.195 4.110 4.320 -0.024 0.000 0.217 100 A C 2.213 179.759 177.584 -0.064 0.000 1.191 100 A CA 2.442 54.480 52.037 0.003 0.000 0.623 100 A CB -1.498 17.547 19.000 0.075 0.000 0.826 100 A HN 0.440 nan 8.150 nan 0.000 0.444 101 T N 0.679 115.220 114.554 -0.023 0.000 2.570 101 T HA -0.234 4.102 4.350 -0.024 0.000 0.266 101 T C 2.348 177.002 174.700 -0.076 0.000 1.071 101 T CA 2.874 64.955 62.100 -0.031 0.000 1.172 101 T CB -0.691 68.175 68.868 -0.003 0.000 0.864 101 T HN 0.853 nan 8.240 nan 0.000 0.421 102 S N 1.696 117.338 115.700 -0.096 0.000 2.420 102 S HA -0.116 4.340 4.470 -0.024 0.000 0.237 102 S C 1.984 176.465 174.600 -0.198 0.000 1.023 102 S CA 1.403 59.529 58.200 -0.124 0.000 0.991 102 S CB -0.907 62.231 63.200 -0.102 0.000 0.792 102 S HN 0.530 nan 8.310 nan 0.000 0.488 103 V N -2.125 117.602 119.914 -0.311 0.000 3.577 103 V HA 0.648 4.754 4.120 -0.024 0.000 0.294 103 V C 1.362 177.361 176.094 -0.158 0.000 1.317 103 V CA -0.042 62.081 62.300 -0.295 0.000 1.169 103 V CB -1.157 30.379 31.823 -0.478 0.000 1.011 103 V HN 0.841 nan 8.190 nan 0.000 0.426 104 G N 0.904 109.635 108.800 -0.114 0.000 2.176 104 G HA2 -0.258 3.688 3.960 -0.024 0.000 0.252 104 G HA3 -0.258 3.688 3.960 -0.024 0.000 0.252 104 G C -0.196 174.675 174.900 -0.050 0.000 1.024 104 G CA 0.379 45.439 45.100 -0.067 0.000 0.755 104 G HN 0.580 nan 8.290 nan 0.000 0.507 105 I N 2.592 123.131 120.570 -0.051 0.000 2.533 105 I HA 0.266 4.422 4.170 -0.024 0.000 0.284 105 I C -0.911 175.199 176.117 -0.013 0.000 1.109 105 I CA -1.771 59.516 61.300 -0.022 0.000 1.412 105 I CB 0.645 38.641 38.000 -0.005 0.000 1.396 105 I HN 0.029 nan 8.210 nan 0.000 0.543 106 P HA 0.061 nan 4.420 nan 0.000 0.268 106 P C 0.005 177.305 177.300 0.000 0.000 1.205 106 P CA -0.122 62.975 63.100 -0.005 0.000 0.771 106 P CB 0.664 32.362 31.700 -0.004 0.000 0.858 107 E N 1.381 121.581 120.200 0.000 0.000 2.150 107 E HA -0.045 4.291 4.350 -0.024 0.000 0.193 107 E C 0.775 177.378 176.600 0.004 0.000 0.985 107 E CA 0.573 56.976 56.400 0.004 0.000 0.814 107 E CB -0.107 29.594 29.700 0.003 0.000 0.752 107 E HN 0.562 nan 8.360 nan 0.000 0.466 108 A N 1.093 123.914 122.820 0.002 0.000 2.476 108 A HA 0.115 4.421 4.320 -0.024 0.000 0.275 108 A C 0.856 178.441 177.584 0.002 0.000 1.133 108 A CA -0.111 51.926 52.037 0.001 0.000 0.797 108 A CB -0.039 18.960 19.000 -0.001 0.000 1.081 108 A HN 0.105 nan 8.150 nan 0.000 0.510 109 L N 2.599 123.824 121.223 0.003 0.000 2.093 109 L HA -0.122 4.204 4.340 -0.024 0.000 0.208 109 L C 2.357 179.228 176.870 0.001 0.000 1.085 109 L CA 1.752 56.594 54.840 0.004 0.000 0.755 109 L CB -0.871 41.191 42.059 0.005 0.000 0.904 109 L HN 0.807 nan 8.230 nan 0.000 0.435 110 D N 0.898 121.298 120.400 -0.001 0.000 2.106 110 D HA -0.262 4.363 4.640 -0.024 0.000 0.191 110 D C 1.774 178.072 176.300 -0.003 0.000 0.997 110 D CA 1.620 55.618 54.000 -0.004 0.000 0.834 110 D CB -0.335 40.462 40.800 -0.005 0.000 0.956 110 D HN 0.370 nan 8.370 nan 0.000 0.448 111 K N 0.750 121.148 120.400 -0.002 0.000 2.032 111 K HA -0.052 4.254 4.320 -0.024 0.000 0.209 111 K C 2.470 179.071 176.600 0.001 0.000 1.048 111 K CA 1.390 57.676 56.287 -0.001 0.000 0.927 111 K CB -0.294 32.204 32.500 -0.002 0.000 0.712 111 K HN 0.227 nan 8.250 nan 0.000 0.441 112 A N 1.659 124.481 122.820 0.003 0.000 1.902 112 A HA -0.141 4.164 4.320 -0.024 0.000 0.217 112 A C 2.167 179.757 177.584 0.009 0.000 1.181 112 A CA 1.148 53.189 52.037 0.007 0.000 0.623 112 A CB -0.648 18.358 19.000 0.011 0.000 0.818 112 A HN 0.189 nan 8.150 nan 0.000 0.443 113 L N -1.137 120.090 121.223 0.006 0.000 2.042 113 L HA -0.242 4.084 4.340 -0.024 0.000 0.210 113 L C 2.675 179.546 176.870 0.002 0.000 1.076 113 L CA 2.150 56.992 54.840 0.004 0.000 0.749 113 L CB -0.268 41.790 42.059 -0.003 0.000 0.893 113 L HN 0.402 nan 8.230 nan 0.000 0.432 114 K N -0.306 120.094 120.400 -0.000 0.000 2.062 114 K HA -0.184 4.122 4.320 -0.024 0.000 0.205 114 K C 1.897 178.498 176.600 0.002 0.000 1.051 114 K CA 0.827 57.113 56.287 -0.002 0.000 0.941 114 K CB -0.243 32.255 32.500 -0.003 0.000 0.719 114 K HN 0.021 nan 8.250 nan 0.000 0.440 115 L N 0.649 121.874 121.223 0.004 0.000 2.043 115 L HA -0.144 4.182 4.340 -0.024 0.000 0.212 115 L C 1.966 178.843 176.870 0.012 0.000 1.075 115 L CA 2.346 57.190 54.840 0.006 0.000 0.752 115 L CB -0.923 41.139 42.059 0.006 0.000 0.891 115 L HN 0.239 nan 8.230 nan 0.000 0.432 116 A N -1.460 121.369 122.820 0.015 0.000 2.067 116 A HA 0.035 4.341 4.320 -0.024 0.000 0.217 116 A C 2.214 179.810 177.584 0.021 0.000 1.156 116 A CA 1.369 53.419 52.037 0.023 0.000 0.683 116 A CB -0.487 18.529 19.000 0.026 0.000 0.808 116 A HN 0.506 nan 8.150 nan 0.000 0.455 117 I N -1.670 118.908 120.570 0.012 0.000 2.628 117 I HA 0.039 4.194 4.170 -0.024 0.000 0.255 117 I C 2.156 178.279 176.117 0.009 0.000 1.119 117 I CA 1.039 62.345 61.300 0.009 0.000 1.448 117 I CB 0.228 38.228 38.000 -0.001 0.000 1.133 117 I HN 0.276 nan 8.210 nan 0.000 0.438 118 A N 0.394 123.218 122.820 0.007 0.000 2.545 118 A HA 0.482 4.788 4.320 -0.024 0.000 0.263 118 A C 1.050 178.639 177.584 0.007 0.000 1.202 118 A CA -0.002 52.039 52.037 0.006 0.000 0.959 118 A CB -0.447 18.554 19.000 0.002 0.000 1.124 118 A HN 0.281 nan 8.150 nan 0.000 0.543 119 G N -0.212 108.594 108.800 0.010 0.000 2.684 119 G HA2 0.380 4.326 3.960 -0.024 0.000 0.255 119 G HA3 0.380 4.326 3.960 -0.024 0.000 0.255 119 G C -0.791 174.116 174.900 0.012 0.000 1.219 119 G CA -0.263 44.843 45.100 0.010 0.000 0.901 119 G HN 0.211 nan 8.290 nan 0.000 0.548 120 D N -0.019 120.387 120.400 0.010 0.000 2.345 120 D HA 0.450 5.076 4.640 -0.024 0.000 0.247 120 D C 0.382 176.692 176.300 0.016 0.000 1.108 120 D CA 0.371 54.378 54.000 0.011 0.000 0.894 120 D CB 1.581 42.386 40.800 0.008 0.000 1.203 120 D HN 0.478 nan 8.370 nan 0.000 0.430 121 A N 2.510 125.341 122.820 0.018 0.000 2.305 121 A HA 0.657 4.963 4.320 -0.024 0.000 0.322 121 A C -0.386 177.211 177.584 0.022 0.000 1.187 121 A CA -0.628 51.423 52.037 0.024 0.000 0.825 121 A CB 0.612 19.627 19.000 0.026 0.000 1.164 121 A HN 0.609 nan 8.150 nan 0.000 0.498 122 I N 1.331 121.917 120.570 0.026 0.000 2.769 122 I HA 0.671 4.826 4.170 -0.024 0.000 0.298 122 I C 0.175 176.309 176.117 0.029 0.000 1.128 122 I CA -0.796 60.519 61.300 0.024 0.000 1.031 122 I CB 1.971 39.983 38.000 0.020 0.000 1.235 122 I HN 0.763 nan 8.210 nan 0.000 0.423 123 A N 7.867 130.702 122.820 0.024 0.000 2.454 123 A HA 0.574 4.879 4.320 -0.024 0.000 0.260 123 A C -0.331 177.270 177.584 0.028 0.000 1.106 123 A CA -0.158 51.893 52.037 0.023 0.000 0.780 123 A CB -0.180 18.830 19.000 0.016 0.000 1.044 123 A HN 0.699 nan 8.150 nan 0.000 0.498 124 I N -0.853 119.738 120.570 0.035 0.000 3.002 124 I HA 0.609 4.765 4.170 -0.024 0.000 0.310 124 I C -0.999 175.132 176.117 0.023 0.000 1.087 124 I CA -1.180 60.146 61.300 0.044 0.000 1.017 124 I CB 1.941 39.993 38.000 0.086 0.000 1.226 124 I HN 0.366 nan 8.210 nan 0.000 0.443 125 D N 3.472 123.883 120.400 0.017 0.000 2.344 125 D HA 0.502 5.128 4.640 -0.024 0.000 0.244 125 D C -0.289 175.982 176.300 -0.048 0.000 1.134 125 D CA 0.096 54.085 54.000 -0.018 0.000 0.930 125 D CB 1.563 42.349 40.800 -0.023 0.000 1.175 125 D HN 0.519 nan 8.370 nan 0.000 0.437 126 M N -0.124 119.415 119.600 -0.102 0.000 2.788 126 M HA 0.663 5.129 4.480 -0.024 0.000 0.291 126 M C -0.956 175.167 176.300 -0.296 0.000 1.213 126 M CA -0.847 54.339 55.300 -0.191 0.000 0.768 126 M CB 2.257 34.762 32.600 -0.158 0.000 1.766 126 M HN 0.442 nan 8.290 nan 0.000 0.460 127 A N 0.878 123.379 122.820 -0.532 0.000 2.515 127 A HA 0.754 5.060 4.320 -0.024 0.000 0.296 127 A C -1.714 175.571 177.584 -0.498 0.000 1.094 127 A CA -0.527 51.133 52.037 -0.628 0.000 0.718 127 A CB 2.281 20.612 19.000 -1.114 0.000 1.307 127 A HN 0.726 nan 8.150 nan 0.000 0.408 128 Q N 0.492 120.154 119.800 -0.229 0.000 2.372 128 Q HA 0.661 4.987 4.340 -0.024 0.000 0.273 128 Q C -2.025 174.019 176.000 0.073 0.000 1.078 128 Q CA -0.602 55.173 55.803 -0.046 0.000 0.806 128 Q CB 2.406 31.136 28.738 -0.013 0.000 1.332 128 Q HN 0.607 nan 8.270 nan 0.000 0.435 129 V N 4.181 124.180 119.914 0.142 0.000 2.448 129 V HA 0.302 4.408 4.120 -0.024 0.000 0.295 129 V C -0.293 175.899 176.094 0.163 0.000 1.025 129 V CA -0.668 61.739 62.300 0.178 0.000 0.859 129 V CB 1.497 33.439 31.823 0.198 0.000 0.988 129 V HN 1.022 nan 8.190 nan 0.000 0.431 130 N N 2.796 121.606 118.700 0.183 0.000 2.708 130 N HA -0.216 4.510 4.740 -0.024 0.000 0.249 130 N C 0.462 176.013 175.510 0.069 0.000 1.097 130 N CA 1.145 54.264 53.050 0.114 0.000 0.710 130 N CB -1.118 37.403 38.487 0.056 0.000 1.032 130 N HN 0.872 nan 8.380 nan 0.000 0.551 131 K N -2.162 118.288 120.400 0.084 0.000 3.069 131 K HA -0.286 4.020 4.320 -0.024 0.000 0.267 131 K C 0.803 177.423 176.600 0.033 0.000 1.082 131 K CA 1.828 58.141 56.287 0.043 0.000 0.782 131 K CB -1.072 31.430 32.500 0.005 0.000 1.230 131 K HN 0.704 nan 8.250 nan 0.000 0.488 132 Q N -2.051 117.779 119.800 0.050 0.000 1.749 132 Q HA 0.232 4.558 4.340 -0.024 0.000 0.148 132 Q C -0.420 175.611 176.000 0.052 0.000 0.429 132 Q CA -0.132 55.697 55.803 0.043 0.000 0.698 132 Q CB 0.674 29.438 28.738 0.044 0.000 0.863 132 Q HN 0.188 nan 8.270 nan 0.000 0.272 133 T N 1.746 116.345 114.554 0.075 0.000 2.916 133 T HA 0.209 4.545 4.350 -0.024 0.000 0.303 133 T C -0.213 174.547 174.700 0.100 0.000 1.025 133 T CA -0.076 62.076 62.100 0.087 0.000 1.142 133 T CB 0.115 69.049 68.868 0.111 0.000 0.947 133 T HN 0.298 nan 8.240 nan 0.000 0.544 134 C N 3.239 122.584 119.300 0.074 0.000 2.401 134 C HA 0.920 5.366 4.460 -0.024 0.000 0.356 134 C C -0.193 174.871 174.990 0.123 0.000 1.192 134 C CA -1.017 58.022 59.018 0.034 0.000 2.028 134 C CB 0.121 27.843 27.740 -0.030 0.000 2.344 134 C HN 0.959 nan 8.230 nan 0.000 0.525 135 F N -0.703 119.222 119.950 -0.042 0.000 2.631 135 F HA 0.657 5.168 4.527 -0.028 0.000 0.308 135 F C -0.272 175.472 175.800 -0.093 0.000 1.097 135 F CA -0.963 56.997 58.000 -0.066 0.000 0.952 135 F CB 0.912 39.879 39.000 -0.054 0.000 1.307 135 F HN 0.459 nan 8.300 nan 0.000 0.450 136 I N 0.980 121.554 120.570 0.007 0.000 3.708 136 I HA 0.157 4.313 4.170 -0.024 0.000 0.302 136 I C 0.800 176.867 176.117 -0.085 0.000 1.255 136 I CA 0.538 61.729 61.300 -0.182 0.000 1.362 136 I CB 0.057 37.807 38.000 -0.417 0.000 1.100 136 I HN 0.829 nan 8.210 nan 0.000 0.434 137 N N 0.240 119.016 118.700 0.126 0.000 2.804 137 N HA 0.232 4.958 4.740 -0.024 0.000 0.233 137 N C -0.030 175.668 175.510 0.314 0.000 1.020 137 N CA 0.479 53.650 53.050 0.202 0.000 1.164 137 N CB 0.435 38.995 38.487 0.121 0.000 1.571 137 N HN 0.084 nan 8.380 nan 0.000 0.551 138 M N 0.025 119.711 119.600 0.143 0.000 2.470 138 M HA 0.697 5.163 4.480 -0.024 0.000 0.285 138 M C -2.209 173.774 176.300 -0.527 0.000 1.213 138 M CA -0.650 54.608 55.300 -0.070 0.000 0.901 138 M CB 2.296 34.885 32.600 -0.019 0.000 1.718 138 M HN 0.170 nan 8.290 nan 0.000 0.469 139 A N 2.234 124.702 122.820 -0.587 0.000 2.304 139 A HA 0.813 5.119 4.320 -0.024 0.000 0.314 139 A C -0.713 176.802 177.584 -0.115 0.000 1.187 139 A CA -0.289 51.426 52.037 -0.535 0.000 0.810 139 A CB 0.525 19.088 19.000 -0.728 0.000 1.183 139 A HN 0.876 nan 8.150 nan 0.000 0.487 140 T N -0.013 114.484 114.554 -0.095 0.000 2.829 140 T HA 0.779 5.114 4.350 -0.024 0.000 0.280 140 T C 0.042 174.490 174.700 -0.419 0.000 0.999 140 T CA -0.168 61.828 62.100 -0.172 0.000 0.983 140 T CB 1.746 70.497 68.868 -0.195 0.000 0.968 140 T HN 1.247 nan 8.240 nan 0.000 0.446 141 G N 0.174 108.518 108.800 -0.760 0.000 2.524 141 G HA2 0.821 4.767 3.960 -0.024 0.000 0.310 141 G HA3 0.821 4.767 3.960 -0.024 0.000 0.310 141 G C -0.475 173.937 174.900 -0.813 0.000 1.279 141 G CA -0.679 43.567 45.100 -1.423 0.000 0.974 141 G HN 1.159 nan 8.290 nan 0.000 0.484 142 G N -0.894 107.451 108.800 -0.759 0.000 2.550 142 G HA2 0.579 4.525 3.960 -0.024 0.000 0.293 142 G HA3 0.579 4.525 3.960 -0.024 0.000 0.293 142 G C -1.936 172.632 174.900 -0.553 0.000 1.402 142 G CA -0.782 44.025 45.100 -0.488 0.000 0.784 142 G HN 0.474 nan 8.290 nan 0.000 0.482 143 F N 0.284 120.176 119.950 -0.098 0.000 2.449 143 F HA 0.786 5.299 4.527 -0.022 0.000 0.342 143 F C 0.830 176.603 175.800 -0.045 0.000 1.127 143 F CA 0.542 58.514 58.000 -0.046 0.000 0.975 143 F CB 2.348 41.341 39.000 -0.013 0.000 1.146 143 F HN 0.958 nan 8.300 nan 0.000 0.444 144 G N 0.914 109.782 108.800 0.113 0.000 2.393 144 G HA2 0.488 4.433 3.960 -0.024 0.000 0.264 144 G HA3 0.488 4.433 3.960 -0.024 0.000 0.264 144 G C -1.422 173.504 174.900 0.043 0.000 1.221 144 G CA -0.505 44.631 45.100 0.060 0.000 0.912 144 G HN 0.616 nan 8.290 nan 0.000 0.483 145 T N -1.173 113.398 114.554 0.028 0.000 2.863 145 T HA 0.741 5.077 4.350 -0.024 0.000 0.285 145 T C -0.060 174.652 174.700 0.020 0.000 1.009 145 T CA -0.659 61.457 62.100 0.027 0.000 0.989 145 T CB 2.273 71.158 68.868 0.028 0.000 1.004 145 T HN 0.625 nan 8.240 nan 0.000 0.455 146 R N 1.434 121.943 120.500 0.015 0.000 2.679 146 R HA 0.452 4.778 4.340 -0.024 0.000 0.269 146 R C 0.573 176.877 176.300 0.007 0.000 1.076 146 R CA -0.579 55.525 56.100 0.007 0.000 1.160 146 R CB 0.723 31.025 30.300 0.003 0.000 1.054 146 R HN 0.689 nan 8.270 nan 0.000 0.507 159 L N 1.612 122.829 121.223 -0.010 0.000 2.264 159 L HA 0.702 5.028 4.340 -0.024 0.000 0.289 159 L C 1.361 178.226 176.870 -0.009 0.000 1.044 159 L CA 0.728 55.561 54.840 -0.012 0.000 0.807 159 L CB 1.436 43.486 42.059 -0.015 0.000 1.192 159 L HN 0.295 nan 8.230 nan 0.000 0.425 160 G N 1.875 110.672 108.800 -0.006 0.000 2.443 160 G HA2 -0.173 3.773 3.960 -0.024 0.000 0.219 160 G HA3 -0.173 3.773 3.960 -0.024 0.000 0.219 160 G C 1.327 176.240 174.900 0.021 0.000 1.131 160 G CA 0.816 45.919 45.100 0.005 0.000 0.775 160 G HN 0.685 nan 8.290 nan 0.000 0.547 161 S N -0.127 115.574 115.700 0.003 0.000 2.365 161 S HA -0.152 4.303 4.470 -0.024 0.000 0.225 161 S C 2.484 177.111 174.600 0.045 0.000 1.039 161 S CA 1.397 59.611 58.200 0.023 0.000 1.033 161 S CB -0.270 62.929 63.200 -0.002 0.000 0.887 161 S HN 0.200 nan 8.310 nan 0.000 0.447 162 V N 1.023 120.936 119.914 -0.001 0.000 2.302 162 V HA -0.092 4.013 4.120 -0.024 0.000 0.243 162 V C 2.406 178.455 176.094 -0.076 0.000 1.036 162 V CA 1.747 64.023 62.300 -0.040 0.000 1.020 162 V CB -0.854 30.938 31.823 -0.051 0.000 0.657 162 V HN 0.411 nan 8.190 nan 0.000 0.453 163 S N -0.867 114.784 115.700 -0.081 0.000 2.370 163 S HA -0.270 4.186 4.470 -0.024 0.000 0.226 163 S C 1.886 176.417 174.600 -0.115 0.000 1.033 163 S CA 2.010 60.091 58.200 -0.198 0.000 1.011 163 S CB -0.544 62.602 63.200 -0.090 0.000 0.852 163 S HN 0.634 nan 8.310 nan 0.000 0.457 164 Y N 2.162 122.409 120.300 -0.089 0.000 2.139 164 Y HA -0.212 4.323 4.550 -0.026 0.000 0.282 164 Y C 1.871 177.733 175.900 -0.064 0.000 1.179 164 Y CA 1.102 59.177 58.100 -0.041 0.000 1.161 164 Y CB -0.539 37.901 38.460 -0.034 0.000 0.970 164 Y HN 0.230 nan 8.280 nan 0.000 0.511 165 I N -0.701 119.799 120.570 -0.116 0.000 2.163 165 I HA -0.321 3.835 4.170 -0.024 0.000 0.240 165 I C 2.310 178.300 176.117 -0.212 0.000 1.081 165 I CA 1.570 62.746 61.300 -0.207 0.000 1.353 165 I CB -0.458 37.451 38.000 -0.152 0.000 1.054 165 I HN 0.140 nan 8.210 nan 0.000 0.407 166 I N 0.062 120.508 120.570 -0.208 0.000 2.226 166 I HA -0.296 3.860 4.170 -0.024 0.000 0.245 166 I C 2.655 178.700 176.117 -0.120 0.000 1.100 166 I CA 1.342 62.522 61.300 -0.200 0.000 1.374 166 I CB -0.698 37.146 38.000 -0.260 0.000 1.057 166 I HN 0.307 nan 8.210 nan 0.000 0.413 167 H N 0.418 119.429 119.070 -0.098 0.000 2.317 167 H HA 0.028 4.569 4.556 -0.025 0.000 0.304 167 H C 2.345 177.585 175.328 -0.146 0.000 1.067 167 H CA 1.529 57.522 56.048 -0.092 0.000 1.352 167 H CB -0.838 28.899 29.762 -0.042 0.000 1.398 167 H HN 0.297 nan 8.280 nan 0.000 0.510 168 G N 0.296 109.021 108.800 -0.126 0.000 2.395 168 G HA2 -0.110 3.836 3.960 -0.024 0.000 0.214 168 G HA3 -0.110 3.836 3.960 -0.024 0.000 0.214 168 G C 1.773 176.521 174.900 -0.254 0.000 1.177 168 G CA 0.550 45.488 45.100 -0.269 0.000 0.794 168 G HN 0.296 nan 8.290 nan 0.000 0.532 169 L N -0.208 120.841 121.223 -0.290 0.000 2.162 169 L HA 0.303 4.629 4.340 -0.024 0.000 0.205 169 L C 2.228 178.987 176.870 -0.185 0.000 1.086 169 L CA 1.331 56.030 54.840 -0.235 0.000 0.778 169 L CB -0.036 41.871 42.059 -0.253 0.000 0.928 169 L HN 0.057 nan 8.230 nan 0.000 0.446 170 M N -0.908 118.590 119.600 -0.170 0.000 2.414 170 M HA 0.244 4.710 4.480 -0.024 0.000 0.251 170 M C 0.067 176.299 176.300 -0.114 0.000 1.116 170 M CA 0.095 55.300 55.300 -0.158 0.000 1.056 170 M CB -0.127 32.378 32.600 -0.158 0.000 1.388 170 M HN 0.059 nan 8.290 nan 0.000 0.487 171 R N 0.884 121.335 120.500 -0.081 0.000 3.205 171 R HA -0.144 4.182 4.340 -0.024 0.000 0.249 171 R C -0.655 175.633 176.300 -0.019 0.000 0.937 171 R CA 0.667 56.740 56.100 -0.044 0.000 0.641 171 R CB -2.438 27.826 30.300 -0.059 0.000 1.114 171 R HN 0.438 nan 8.270 nan 0.000 0.451 172 M N -1.374 118.241 119.600 0.024 0.000 2.664 172 M HA 0.250 4.715 4.480 -0.024 0.000 0.279 172 M C 0.400 176.786 176.300 0.143 0.000 1.275 172 M CA -0.757 54.565 55.300 0.037 0.000 0.829 172 M CB 1.789 34.381 32.600 -0.013 0.000 1.727 172 M HN -0.220 nan 8.290 nan 0.000 0.459 173 D N 0.073 120.540 120.400 0.112 0.000 2.338 173 D HA 0.089 4.715 4.640 -0.024 0.000 0.208 173 D C 0.275 176.622 176.300 0.079 0.000 0.997 173 D CA 1.034 55.136 54.000 0.170 0.000 0.880 173 D CB 0.607 41.467 40.800 0.100 0.000 0.980 173 D HN 0.729 nan 8.370 nan 0.000 0.509 174 T N -1.679 112.893 114.554 0.031 0.000 2.906 174 T HA 0.672 5.008 4.350 -0.024 0.000 0.295 174 T C -1.020 173.674 174.700 -0.009 0.000 1.075 174 T CA -0.913 61.189 62.100 0.003 0.000 1.005 174 T CB 2.372 71.248 68.868 0.013 0.000 1.136 174 T HN -0.115 nan 8.240 nan 0.000 0.498 175 L N 1.164 122.378 121.223 -0.016 0.000 2.505 175 L HA 0.728 5.054 4.340 -0.024 0.000 0.266 175 L C -1.034 175.843 176.870 0.011 0.000 0.954 175 L CA -0.212 54.624 54.840 -0.005 0.000 0.852 175 L CB 2.272 44.306 42.059 -0.042 0.000 1.282 175 L HN 1.027 nan 8.230 nan 0.000 0.403 176 Q N 5.292 125.122 119.800 0.049 0.000 2.421 176 Q HA 0.720 5.045 4.340 -0.024 0.000 0.280 176 Q C -2.724 173.310 176.000 0.057 0.000 1.085 176 Q CA -1.712 54.108 55.803 0.028 0.000 0.807 176 Q CB 3.045 31.780 28.738 -0.005 0.000 1.405 176 Q HN 0.377 nan 8.270 nan 0.000 0.419 177 P HA 0.301 nan 4.420 nan 0.000 0.277 177 P C -1.164 176.025 177.300 -0.185 0.000 1.240 177 P CA 0.002 63.110 63.100 0.013 0.000 0.798 177 P CB 1.086 32.801 31.700 0.025 0.000 0.979 178 D N -0.093 120.062 120.400 -0.407 0.000 2.615 178 D HA 0.279 4.905 4.640 -0.024 0.000 0.267 178 D C -0.798 175.213 176.300 -0.482 0.000 1.236 178 D CA -0.818 52.734 54.000 -0.747 0.000 0.839 178 D CB 2.238 42.080 40.800 -1.597 0.000 1.380 178 D HN 0.138 nan 8.370 nan 0.000 0.433 179 R N -0.020 120.312 120.500 -0.280 0.000 2.594 179 R HA 0.570 4.896 4.340 -0.024 0.000 0.272 179 R C -0.372 176.011 176.300 0.138 0.000 1.074 179 R CA 0.154 56.231 56.100 -0.039 0.000 1.105 179 R CB 0.127 30.414 30.300 -0.022 0.000 1.008 179 R HN 0.584 nan 8.270 nan 0.000 0.472 180 C N 1.188 120.631 119.300 0.238 0.000 3.312 180 C HA 0.628 5.073 4.460 -0.024 0.000 0.332 180 C C -1.502 173.660 174.990 0.287 0.000 1.340 180 C CA -1.063 58.168 59.018 0.356 0.000 1.265 180 C CB 1.135 29.214 27.740 0.564 0.000 1.563 180 C HN 1.016 nan 8.230 nan 0.000 0.471 181 E N 1.226 121.618 120.200 0.321 0.000 2.266 181 E HA 0.856 5.192 4.350 -0.024 0.000 0.268 181 E C -1.501 175.377 176.600 0.462 0.000 0.879 181 E CA -0.772 55.831 56.400 0.339 0.000 0.762 181 E CB 1.965 31.813 29.700 0.248 0.000 1.199 181 E HN 0.734 nan 8.360 nan 0.000 0.422 182 I N 2.075 122.999 120.570 0.589 0.000 2.499 182 I HA 0.469 4.624 4.170 -0.024 0.000 0.288 182 I C -0.382 176.167 176.117 0.719 0.000 1.048 182 I CA -0.827 60.837 61.300 0.607 0.000 1.062 182 I CB 1.910 40.259 38.000 0.581 0.000 1.238 182 I HN 0.440 nan 8.210 nan 0.000 0.426 183 R N 3.495 124.356 120.500 0.603 0.000 2.750 183 R HA 0.875 5.201 4.340 -0.024 0.000 0.281 183 R C -0.456 175.992 176.300 0.245 0.000 0.972 183 R CA -0.911 55.494 56.100 0.509 0.000 0.912 183 R CB 2.773 33.307 30.300 0.391 0.000 1.187 183 R HN 0.857 nan 8.270 nan 0.000 0.464 184 G N 0.634 109.356 108.800 -0.129 0.000 2.548 184 G HA2 0.179 4.125 3.960 -0.024 0.000 0.301 184 G HA3 0.179 4.125 3.960 -0.024 0.000 0.301 184 G C -1.456 173.034 174.900 -0.683 0.000 1.349 184 G CA -0.851 43.499 45.100 -1.250 0.000 0.792 184 G HN 0.443 nan 8.290 nan 0.000 0.481 185 E N 1.349 121.063 120.200 -0.810 0.000 2.493 185 E HA 0.136 4.472 4.350 -0.024 0.000 0.255 185 E C -0.012 176.556 176.600 -0.054 0.000 0.999 185 E CA 0.239 56.496 56.400 -0.238 0.000 0.934 185 E CB 0.190 29.758 29.700 -0.220 0.000 0.940 185 E HN 0.443 nan 8.360 nan 0.000 0.473 186 N N 1.641 120.374 118.700 0.056 0.000 2.741 186 N HA -0.249 4.477 4.740 -0.024 0.000 0.250 186 N C -1.102 174.520 175.510 0.188 0.000 1.115 186 N CA 1.106 54.218 53.050 0.103 0.000 0.724 186 N CB -1.265 37.271 38.487 0.082 0.000 1.090 186 N HN 0.365 nan 8.380 nan 0.000 0.558 187 F N 0.589 120.577 119.950 0.063 0.000 2.588 187 F HA 0.478 4.992 4.527 -0.021 0.000 0.314 187 F C -0.785 175.163 175.800 0.247 0.000 1.134 187 F CA -0.757 57.330 58.000 0.145 0.000 0.961 187 F CB 1.439 40.551 39.000 0.186 0.000 1.239 187 F HN 0.083 nan 8.300 nan 0.000 0.448 188 H N 4.993 123.772 119.070 -0.485 0.000 3.179 188 H HA 0.336 4.877 4.556 -0.024 0.000 0.331 188 H C -2.344 172.847 175.328 -0.228 0.000 1.013 188 H CA -1.125 54.831 56.048 -0.154 0.000 1.430 188 H CB 0.971 30.722 29.762 -0.017 0.000 1.895 188 H HN 0.807 nan 8.280 nan 0.000 0.468 189 W N 5.408 126.586 121.300 -0.203 0.000 3.138 189 W HA 0.556 5.203 4.660 -0.021 0.000 0.331 189 W C -1.785 174.695 176.519 -0.065 0.000 1.166 189 W CA -0.505 56.699 57.345 -0.235 0.000 1.212 189 W CB 1.744 31.113 29.460 -0.152 0.000 1.399 189 W HN 0.663 nan 8.180 nan 0.000 0.514 190 Q N 3.849 123.042 119.800 -1.012 0.000 2.331 190 Q HA 0.698 5.023 4.340 -0.024 0.000 0.272 190 Q C -0.378 174.700 176.000 -1.538 0.000 1.062 190 Q CA -0.310 54.909 55.803 -0.973 0.000 0.806 190 Q CB 2.238 30.703 28.738 -0.455 0.000 1.312 190 Q HN 0.889 nan 8.270 nan 0.000 0.431 191 G N 2.010 110.023 108.800 -1.312 0.000 2.333 191 G HA2 0.109 4.054 3.960 -0.024 0.000 0.288 191 G HA3 0.109 4.054 3.960 -0.024 0.000 0.288 191 G C -1.812 173.010 174.900 -0.130 0.000 1.286 191 G CA -0.821 43.850 45.100 -0.715 0.000 0.865 191 G HN 0.550 nan 8.290 nan 0.000 0.506 192 D N 1.057 121.532 120.400 0.125 0.000 2.264 192 D HA 0.608 5.233 4.640 -0.024 0.000 0.250 192 D C 0.331 176.885 176.300 0.422 0.000 1.113 192 D CA 0.705 54.831 54.000 0.210 0.000 0.871 192 D CB 1.624 42.474 40.800 0.083 0.000 1.167 192 D HN 0.793 nan 8.370 nan 0.000 0.447 193 A N 1.826 124.875 122.820 0.382 0.000 2.386 193 A HA 0.448 4.754 4.320 -0.024 0.000 0.311 193 A C 0.148 177.890 177.584 0.263 0.000 1.068 193 A CA -0.612 51.614 52.037 0.316 0.000 0.743 193 A CB 1.345 20.536 19.000 0.318 0.000 1.258 193 A HN 0.484 nan 8.150 nan 0.000 0.429 194 L N 2.683 124.009 121.223 0.172 0.000 2.362 194 L HA 0.440 4.766 4.340 -0.024 0.000 0.204 194 L C -0.271 176.639 176.870 0.067 0.000 1.060 194 L CA 1.189 56.107 54.840 0.129 0.000 0.827 194 L CB 0.545 42.654 42.059 0.083 0.000 1.027 194 L HN 0.457 nan 8.230 nan 0.000 0.474 195 V N 0.846 120.796 119.914 0.060 0.000 2.760 195 V HA 0.402 4.508 4.120 -0.024 0.000 0.309 195 V C -0.710 175.415 176.094 0.052 0.000 1.077 195 V CA -0.606 61.684 62.300 -0.018 0.000 0.910 195 V CB 2.030 33.768 31.823 -0.142 0.000 1.008 195 V HN -0.024 nan 8.190 nan 0.000 0.424 196 I N 3.143 123.658 120.570 -0.091 0.000 2.378 196 I HA 0.676 4.832 4.170 -0.024 0.000 0.291 196 I C 0.621 176.702 176.117 -0.060 0.000 0.992 196 I CA -0.177 61.070 61.300 -0.089 0.000 1.154 196 I CB 1.940 39.853 38.000 -0.144 0.000 1.315 196 I HN 0.747 nan 8.210 nan 0.000 0.448 197 G N 7.237 116.036 108.800 -0.001 0.000 2.437 197 G HA2 0.716 4.661 3.960 -0.024 0.000 0.315 197 G HA3 0.716 4.661 3.960 -0.024 0.000 0.315 197 G C -0.755 174.109 174.900 -0.060 0.000 1.210 197 G CA -0.296 44.807 45.100 0.005 0.000 0.943 197 G HN 0.499 nan 8.290 nan 0.000 0.471 198 I N 2.847 123.402 120.570 -0.026 0.000 2.437 198 I HA 0.392 4.548 4.170 -0.024 0.000 0.279 198 I C 0.583 176.763 176.117 0.105 0.000 1.028 198 I CA -0.534 60.758 61.300 -0.013 0.000 1.142 198 I CB 1.958 39.957 38.000 -0.002 0.000 1.266 198 I HN 0.504 nan 8.210 nan 0.000 0.461 199 G N 3.115 111.984 108.800 0.115 0.000 2.416 199 G HA2 0.169 4.114 3.960 -0.024 0.000 0.324 199 G HA3 0.169 4.114 3.960 -0.024 0.000 0.324 199 G C 0.161 175.182 174.900 0.203 0.000 1.194 199 G CA -0.383 44.821 45.100 0.173 0.000 0.922 199 G HN 0.509 nan 8.290 nan 0.000 0.467 200 N N 1.902 120.766 118.700 0.273 0.000 2.132 200 N HA 0.046 4.772 4.740 -0.024 0.000 0.187 200 N C 1.692 177.313 175.510 0.186 0.000 1.038 200 N CA 1.429 54.583 53.050 0.173 0.000 0.846 200 N CB -0.263 38.291 38.487 0.112 0.000 1.012 200 N HN 0.589 nan 8.380 nan 0.000 0.429 201 G N -0.721 108.232 108.800 0.256 0.000 2.494 201 G HA2 0.171 4.116 3.960 -0.024 0.000 0.270 201 G HA3 0.171 4.116 3.960 -0.024 0.000 0.270 201 G C 0.586 175.571 174.900 0.142 0.000 1.423 201 G CA -0.128 45.110 45.100 0.231 0.000 1.055 201 G HN 0.416 nan 8.290 nan 0.000 0.536 202 R N -1.577 118.984 120.500 0.102 0.000 2.342 202 R HA 0.242 4.567 4.340 -0.024 0.000 0.204 202 R C 0.548 176.881 176.300 0.056 0.000 0.882 202 R CA 0.133 56.271 56.100 0.062 0.000 1.041 202 R CB 0.323 30.643 30.300 0.033 0.000 1.188 202 R HN 0.463 nan 8.270 nan 0.000 0.598 203 Q N 0.318 120.157 119.800 0.065 0.000 2.356 203 Q HA 0.676 5.002 4.340 -0.024 0.000 0.270 203 Q C -1.866 174.164 176.000 0.051 0.000 1.058 203 Q CA -0.658 55.172 55.803 0.046 0.000 0.802 203 Q CB 2.513 31.275 28.738 0.041 0.000 1.303 203 Q HN 0.325 nan 8.270 nan 0.000 0.444 204 A N 1.042 123.868 122.820 0.011 0.000 2.583 204 A HA 0.756 5.062 4.320 -0.024 0.000 0.289 204 A C 0.019 177.571 177.584 -0.053 0.000 1.151 204 A CA -0.132 51.898 52.037 -0.013 0.000 0.695 204 A CB 1.037 20.013 19.000 -0.041 0.000 1.290 204 A HN 1.170 nan 8.150 nan 0.000 0.419 205 G N -0.670 108.081 108.800 -0.082 0.000 2.341 205 G HA2 0.274 4.220 3.960 -0.024 0.000 0.292 205 G HA3 0.274 4.220 3.960 -0.024 0.000 0.292 205 G C 1.638 176.456 174.900 -0.136 0.000 1.021 205 G CA 1.437 46.441 45.100 -0.160 0.000 0.905 205 G HN 2.939 nan 8.290 nan 0.000 0.508 206 G N -1.705 107.095 108.800 -0.000 0.000 2.417 206 G HA2 0.412 4.358 3.960 -0.024 0.000 0.291 206 G HA3 0.412 4.358 3.960 -0.024 0.000 0.291 206 G C 1.752 176.740 174.900 0.147 0.000 1.094 206 G CA 0.724 45.895 45.100 0.118 0.000 1.146 206 G HN 2.654 nan 8.290 nan 0.000 0.519 207 G N -1.111 107.735 108.800 0.077 0.000 2.194 207 G HA2 -0.170 3.776 3.960 -0.024 0.000 0.236 207 G HA3 -0.170 3.776 3.960 -0.024 0.000 0.236 207 G C 0.380 175.306 174.900 0.043 0.000 0.987 207 G CA 0.631 45.770 45.100 0.065 0.000 0.635 207 G HN 1.332 nan 8.290 nan 0.000 0.520 208 Q N 1.037 120.849 119.800 0.020 0.000 2.286 208 Q HA 0.248 4.573 4.340 -0.024 0.000 0.267 208 Q C 0.201 176.192 176.000 -0.015 0.000 1.028 208 Q CA 0.248 56.040 55.803 -0.019 0.000 0.901 208 Q CB 0.793 29.480 28.738 -0.084 0.000 1.183 208 Q HN 0.445 nan 8.270 nan 0.000 0.392 209 Q N 3.435 123.235 119.800 -0.000 0.000 3.027 209 Q HA 0.111 4.436 4.340 -0.024 0.000 0.260 209 Q C 0.937 176.972 176.000 0.058 0.000 1.379 209 Q CA -0.088 55.731 55.803 0.026 0.000 1.038 209 Q CB 0.094 28.852 28.738 0.032 0.000 1.578 209 Q HN 0.629 nan 8.270 nan 0.000 0.571 210 L N -0.718 120.535 121.223 0.050 0.000 2.141 210 L HA -0.106 4.220 4.340 -0.024 0.000 0.209 210 L C 0.687 177.645 176.870 0.146 0.000 1.094 210 L CA 0.907 55.817 54.840 0.116 0.000 0.763 210 L CB 0.285 42.374 42.059 0.051 0.000 0.908 210 L HN 0.399 nan 8.230 nan 0.000 0.437 211 C N -0.432 118.914 119.300 0.077 0.000 3.498 211 C HA 0.239 4.685 4.460 -0.024 0.000 0.218 211 C C -1.167 173.844 174.990 0.035 0.000 1.284 211 C CA -0.977 58.068 59.018 0.045 0.000 1.343 211 C CB 0.513 28.276 27.740 0.040 0.000 1.825 211 C HN 0.175 nan 8.230 nan 0.000 0.518 212 P HA -0.103 nan 4.420 nan 0.000 0.221 212 P C 0.762 178.070 177.300 0.015 0.000 1.145 212 P CA 1.554 64.668 63.100 0.023 0.000 0.795 212 P CB 0.324 32.037 31.700 0.021 0.000 0.775 213 N N -0.688 118.019 118.700 0.011 0.000 2.230 213 N HA 0.172 4.898 4.740 -0.024 0.000 0.202 213 N C 0.335 175.854 175.510 0.014 0.000 1.119 213 N CA -0.163 52.891 53.050 0.008 0.000 0.851 213 N CB -0.246 38.242 38.487 0.002 0.000 0.990 213 N HN 0.049 nan 8.380 nan 0.000 0.497 214 A N 0.618 123.452 122.820 0.023 0.000 2.511 214 A HA 0.314 4.619 4.320 -0.024 0.000 0.242 214 A C -0.110 177.492 177.584 0.029 0.000 1.069 214 A CA 0.299 52.358 52.037 0.036 0.000 0.763 214 A CB 0.052 19.086 19.000 0.057 0.000 1.001 214 A HN 0.275 nan 8.150 nan 0.000 0.498 215 L N 2.893 124.135 121.223 0.032 0.000 2.386 215 L HA 0.386 4.711 4.340 -0.024 0.000 0.271 215 L C 1.063 177.958 176.870 0.042 0.000 0.993 215 L CA -0.581 54.275 54.840 0.027 0.000 0.819 215 L CB 1.972 44.041 42.059 0.017 0.000 1.294 215 L HN 0.865 nan 8.230 nan 0.000 0.414 216 I N -0.541 120.060 120.570 0.051 0.000 3.564 216 I HA 0.046 4.201 4.170 -0.024 0.000 0.294 216 I C 0.693 176.841 176.117 0.052 0.000 1.289 216 I CA 0.500 61.847 61.300 0.078 0.000 1.325 216 I CB -0.248 37.832 38.000 0.134 0.000 1.039 216 I HN 0.719 nan 8.210 nan 0.000 0.474 217 N N 0.803 119.522 118.700 0.033 0.000 2.536 217 N HA -0.007 4.718 4.740 -0.024 0.000 0.286 217 N C 0.017 175.536 175.510 0.014 0.000 1.577 217 N CA -0.144 52.920 53.050 0.023 0.000 0.883 217 N CB -0.355 38.146 38.487 0.023 0.000 1.390 217 N HN 0.443 nan 8.380 nan 0.000 0.491 218 D N -1.231 119.176 120.400 0.012 0.000 2.398 218 D HA 0.193 4.819 4.640 -0.024 0.000 0.210 218 D C 1.180 177.480 176.300 0.001 0.000 1.094 218 D CA 0.366 54.370 54.000 0.007 0.000 0.839 218 D CB -0.279 40.525 40.800 0.007 0.000 0.963 218 D HN 0.278 nan 8.370 nan 0.000 0.506 219 G N 0.426 109.225 108.800 -0.001 0.000 2.148 219 G HA2 -0.243 3.703 3.960 -0.024 0.000 0.254 219 G HA3 -0.243 3.703 3.960 -0.024 0.000 0.254 219 G C -0.166 174.721 174.900 -0.021 0.000 0.981 219 G CA 0.501 45.596 45.100 -0.009 0.000 0.670 219 G HN 0.417 nan 8.290 nan 0.000 0.528 220 L N -0.098 121.115 121.223 -0.017 0.000 2.409 220 L HA 0.590 4.916 4.340 -0.024 0.000 0.272 220 L C 0.436 177.307 176.870 0.001 0.000 0.980 220 L CA -1.036 53.786 54.840 -0.030 0.000 0.826 220 L CB 1.978 44.020 42.059 -0.028 0.000 1.268 220 L HN -0.004 nan 8.230 nan 0.000 0.407 221 L N 3.532 124.758 121.223 0.006 0.000 2.349 221 L HA 0.276 4.602 4.340 -0.024 0.000 0.275 221 L C 0.040 177.019 176.870 0.183 0.000 1.115 221 L CA -0.517 54.393 54.840 0.117 0.000 0.820 221 L CB 0.778 42.963 42.059 0.211 0.000 1.135 221 L HN 0.521 nan 8.230 nan 0.000 0.445 222 Q N 3.205 123.081 119.800 0.128 0.000 2.259 222 Q HA 0.445 4.771 4.340 -0.024 0.000 0.249 222 Q C -0.760 175.214 176.000 -0.043 0.000 0.914 222 Q CA -0.620 55.218 55.803 0.058 0.000 0.904 222 Q CB 2.267 31.015 28.738 0.016 0.000 1.213 222 Q HN 0.340 nan 8.270 nan 0.000 0.428 223 L N 2.292 123.369 121.223 -0.244 0.000 2.341 223 L HA 0.496 4.821 4.340 -0.024 0.000 0.278 223 L C -1.026 175.589 176.870 -0.425 0.000 1.005 223 L CA -0.133 54.350 54.840 -0.595 0.000 0.818 223 L CB 1.339 42.567 42.059 -1.385 0.000 1.259 223 L HN 0.472 nan 8.230 nan 0.000 0.418 224 R N 6.230 126.518 120.500 -0.352 0.000 2.532 224 R HA 0.563 4.889 4.340 -0.024 0.000 0.297 224 R C -1.342 174.695 176.300 -0.438 0.000 0.984 224 R CA -0.680 55.171 56.100 -0.415 0.000 0.884 224 R CB 1.862 31.925 30.300 -0.396 0.000 1.182 224 R HN 0.636 nan 8.270 nan 0.000 0.442 225 I N 3.554 123.800 120.570 -0.541 0.000 2.321 225 I HA 0.289 4.445 4.170 -0.024 0.000 0.291 225 I C -0.515 175.291 176.117 -0.518 0.000 0.998 225 I CA -0.578 60.441 61.300 -0.468 0.000 1.227 225 I CB 0.681 38.276 38.000 -0.676 0.000 1.368 225 I HN 0.333 nan 8.210 nan 0.000 0.466 226 F N 4.332 124.169 119.950 -0.189 0.000 2.350 226 F HA 0.304 4.816 4.527 -0.026 0.000 0.365 226 F C 0.957 176.708 175.800 -0.081 0.000 1.122 226 F CA -0.465 57.463 58.000 -0.119 0.000 1.139 226 F CB 0.721 39.666 39.000 -0.091 0.000 1.220 226 F HN 0.356 nan 8.300 nan 0.000 0.499 227 T N 1.736 116.323 114.554 0.056 0.000 2.882 227 T HA 0.687 5.023 4.350 -0.024 0.000 0.287 227 T C 0.666 175.432 174.700 0.109 0.000 1.014 227 T CA -0.041 62.119 62.100 0.100 0.000 1.049 227 T CB 1.576 70.511 68.868 0.112 0.000 1.001 227 T HN 0.855 nan 8.240 nan 0.000 0.525 228 G N -0.288 108.570 108.800 0.098 0.000 2.818 228 G HA2 0.453 4.399 3.960 -0.024 0.000 0.109 228 G HA3 0.453 4.399 3.960 -0.024 0.000 0.109 228 G C -0.987 173.943 174.900 0.051 0.000 1.206 228 G CA -0.088 45.054 45.100 0.070 0.000 1.243 228 G HN 0.609 nan 8.290 nan 0.000 0.609 229 D N -0.953 119.468 120.400 0.035 0.000 1.671 229 D HA 0.131 4.756 4.640 -0.024 0.000 0.578 229 D C -0.231 176.074 176.300 0.009 0.000 1.050 229 D CA 0.712 54.723 54.000 0.019 0.000 1.185 229 D CB 1.030 41.839 40.800 0.015 0.000 2.086 229 D HN 0.419 nan 8.370 nan 0.000 0.429 230 E N 0.375 120.579 120.200 0.006 0.000 2.456 230 E HA 0.491 4.827 4.350 -0.024 0.000 0.278 230 E C -1.135 175.459 176.600 -0.011 0.000 1.034 230 E CA -0.712 55.685 56.400 -0.006 0.000 0.846 230 E CB 1.327 31.020 29.700 -0.012 0.000 1.460 230 E HN -0.132 nan 8.360 nan 0.000 0.463 231 I N 1.471 122.024 120.570 -0.028 0.000 2.483 231 I HA 0.162 4.318 4.170 -0.024 0.000 0.291 231 I C -0.485 175.615 176.117 -0.028 0.000 1.112 231 I CA 0.550 61.826 61.300 -0.041 0.000 1.350 231 I CB -0.809 37.153 38.000 -0.064 0.000 1.419 231 I HN 0.260 nan 8.210 nan 0.000 0.523 232 L N 8.311 129.523 121.223 -0.017 0.000 2.331 232 L HA 0.518 4.844 4.340 -0.024 0.000 0.268 232 L C -1.079 175.785 176.870 -0.010 0.000 1.015 232 L CA -1.615 53.220 54.840 -0.009 0.000 0.807 232 L CB 1.262 43.322 42.059 0.002 0.000 1.293 232 L HN 0.307 nan 8.230 nan 0.000 0.451 233 P HA -0.254 nan 4.420 nan 0.000 0.217 233 P C 1.181 178.482 177.300 0.001 0.000 1.148 233 P CA 1.677 64.775 63.100 -0.004 0.000 0.828 233 P CB 0.056 31.755 31.700 -0.002 0.000 0.783 234 A N 0.661 123.486 122.820 0.009 0.000 1.873 234 A HA -0.253 4.052 4.320 -0.024 0.000 0.219 234 A C 2.242 179.840 177.584 0.023 0.000 1.269 234 A CA 2.531 54.582 52.037 0.022 0.000 0.671 234 A CB -1.749 17.270 19.000 0.032 0.000 0.842 234 A HN 0.243 nan 8.150 nan 0.000 0.460 235 L N -0.488 120.739 121.223 0.005 0.000 2.093 235 L HA -0.046 4.279 4.340 -0.024 0.000 0.208 235 L C 2.417 179.247 176.870 -0.067 0.000 1.085 235 L CA 1.790 56.608 54.840 -0.036 0.000 0.755 235 L CB -0.509 41.502 42.059 -0.081 0.000 0.904 235 L HN 0.180 nan 8.230 nan 0.000 0.435 236 V N -1.247 118.642 119.914 -0.042 0.000 2.307 236 V HA -0.224 3.882 4.120 -0.024 0.000 0.245 236 V C 2.566 178.650 176.094 -0.017 0.000 1.045 236 V CA 1.716 63.996 62.300 -0.033 0.000 1.024 236 V CB -0.678 31.134 31.823 -0.018 0.000 0.651 236 V HN 0.448 nan 8.190 nan 0.000 0.449 237 S N -0.554 115.143 115.700 -0.005 0.000 2.353 237 S HA -0.275 4.181 4.470 -0.024 0.000 0.222 237 S C 2.171 176.780 174.600 0.015 0.000 1.035 237 S CA 2.284 60.487 58.200 0.005 0.000 1.025 237 S CB -0.540 62.666 63.200 0.010 0.000 0.902 237 S HN 0.655 nan 8.310 nan 0.000 0.440 238 T N 1.469 116.040 114.554 0.029 0.000 2.881 238 T HA 0.060 4.396 4.350 -0.024 0.000 0.270 238 T C 1.549 176.282 174.700 0.055 0.000 1.068 238 T CA 0.811 62.950 62.100 0.064 0.000 1.131 238 T CB -0.308 68.640 68.868 0.133 0.000 0.871 238 T HN 0.229 nan 8.240 nan 0.000 0.479 239 L N -0.430 120.790 121.223 -0.006 0.000 2.209 239 L HA 0.093 4.419 4.340 -0.024 0.000 0.207 239 L C 2.655 179.522 176.870 -0.004 0.000 1.094 239 L CA 0.894 55.713 54.840 -0.035 0.000 0.790 239 L CB -0.204 41.782 42.059 -0.121 0.000 0.932 239 L HN 0.170 nan 8.230 nan 0.000 0.447 240 K N -0.419 119.983 120.400 0.004 0.000 1.986 240 K HA 0.019 4.324 4.320 -0.024 0.000 0.215 240 K C 1.282 177.890 176.600 0.013 0.000 1.033 240 K CA 0.751 57.046 56.287 0.012 0.000 0.962 240 K CB -0.123 32.382 32.500 0.009 0.000 0.755 240 K HN 0.092 nan 8.250 nan 0.000 0.444 241 S N 0.878 116.585 115.700 0.012 0.000 2.477 241 S HA -0.009 4.447 4.470 -0.024 0.000 0.261 241 S C -0.227 174.385 174.600 0.019 0.000 1.197 241 S CA -0.538 57.670 58.200 0.012 0.000 1.015 241 S CB 0.341 63.546 63.200 0.008 0.000 1.077 241 S HN 0.355 nan 8.310 nan 0.000 0.505 242 D N 0.936 121.346 120.400 0.017 0.000 2.232 242 D HA 0.262 4.888 4.640 -0.024 0.000 0.242 242 D C -0.953 175.361 176.300 0.023 0.000 1.093 242 D CA -0.215 53.798 54.000 0.022 0.000 0.845 242 D CB 0.558 41.367 40.800 0.016 0.000 1.124 242 D HN 0.111 nan 8.370 nan 0.000 0.467 243 E N 2.720 122.939 120.200 0.032 0.000 2.224 243 E HA 0.182 4.518 4.350 -0.024 0.000 0.265 243 E C -1.338 175.278 176.600 0.027 0.000 0.878 243 E CA -0.776 55.641 56.400 0.029 0.000 0.759 243 E CB 1.763 31.485 29.700 0.035 0.000 1.164 243 E HN 0.595 nan 8.360 nan 0.000 0.414 244 D N 2.614 123.023 120.400 0.015 0.000 2.325 244 D HA 0.098 4.724 4.640 -0.024 0.000 0.251 244 D C -0.554 175.748 176.300 0.004 0.000 1.196 244 D CA 0.075 54.078 54.000 0.005 0.000 0.866 244 D CB 0.294 41.095 40.800 0.002 0.000 1.101 244 D HN 0.358 nan 8.370 nan 0.000 0.476 245 N N 4.053 122.750 118.700 -0.006 0.000 2.533 245 N HA 0.233 4.959 4.740 -0.024 0.000 0.289 245 N C -2.067 173.425 175.510 -0.029 0.000 1.103 245 N CA -1.808 51.238 53.050 -0.006 0.000 0.877 245 N CB 1.670 40.168 38.487 0.017 0.000 1.419 245 N HN 0.119 nan 8.380 nan 0.000 0.517 246 P HA -0.110 nan 4.420 nan 0.000 0.218 246 P C 0.368 177.652 177.300 -0.026 0.000 1.146 246 P CA 1.102 64.191 63.100 -0.019 0.000 0.820 246 P CB 0.199 31.897 31.700 -0.002 0.000 0.778 247 N N -0.869 117.818 118.700 -0.021 0.000 2.434 247 N HA 0.085 4.811 4.740 -0.024 0.000 0.196 247 N C 0.005 175.457 175.510 -0.097 0.000 1.183 247 N CA 0.283 53.321 53.050 -0.021 0.000 0.849 247 N CB -0.394 38.105 38.487 0.021 0.000 0.992 247 N HN 0.214 nan 8.380 nan 0.000 0.460 248 I N 0.737 121.205 120.570 -0.171 0.000 2.406 248 I HA 0.324 4.480 4.170 -0.024 0.000 0.290 248 I C -0.464 175.473 176.117 -0.300 0.000 0.999 248 I CA -0.821 60.257 61.300 -0.371 0.000 1.124 248 I CB 1.716 39.429 38.000 -0.480 0.000 1.289 248 I HN -0.250 nan 8.210 nan 0.000 0.441 249 I N 6.373 126.724 120.570 -0.365 0.000 2.359 249 I HA 0.256 4.412 4.170 -0.024 0.000 0.294 249 I C -0.153 175.832 176.117 -0.220 0.000 0.987 249 I CA -0.055 61.096 61.300 -0.248 0.000 1.225 249 I CB 1.141 38.919 38.000 -0.370 0.000 1.366 249 I HN 0.590 nan 8.210 nan 0.000 0.466 250 E N 4.493 124.653 120.200 -0.066 0.000 2.277 250 E HA 0.878 5.214 4.350 -0.024 0.000 0.266 250 E C -0.466 176.154 176.600 0.033 0.000 0.901 250 E CA -1.168 55.173 56.400 -0.097 0.000 0.782 250 E CB 2.273 31.913 29.700 -0.099 0.000 1.228 250 E HN 0.638 nan 8.360 nan 0.000 0.424 251 G N -0.031 108.674 108.800 -0.158 0.000 2.684 251 G HA2 0.695 4.641 3.960 -0.024 0.000 0.290 251 G HA3 0.695 4.641 3.960 -0.024 0.000 0.290 251 G C -1.741 173.190 174.900 0.050 0.000 1.425 251 G CA -0.638 44.428 45.100 -0.057 0.000 0.822 251 G HN 0.645 nan 8.290 nan 0.000 0.482 252 A N -0.365 122.534 122.820 0.131 0.000 2.437 252 A HA 0.897 5.202 4.320 -0.024 0.000 0.293 252 A C -0.594 176.923 177.584 -0.112 0.000 1.038 252 A CA -0.064 52.020 52.037 0.078 0.000 0.708 252 A CB 1.701 20.716 19.000 0.025 0.000 1.251 252 A HN 1.860 nan 8.150 nan 0.000 0.409 253 S N 0.383 115.875 115.700 -0.347 0.000 2.547 253 S HA 0.528 4.983 4.470 -0.024 0.000 0.270 253 S C 0.927 175.212 174.600 -0.526 0.000 1.150 253 S CA 0.335 58.133 58.200 -0.670 0.000 0.850 253 S CB 1.348 63.655 63.200 -1.487 0.000 1.118 253 S HN 1.842 nan 8.310 nan 0.000 0.461 254 S N 1.824 117.318 115.700 -0.343 0.000 2.515 254 S HA 0.151 4.607 4.470 -0.024 0.000 0.231 254 S C 0.511 175.037 174.600 -0.123 0.000 0.987 254 S CA -0.009 58.104 58.200 -0.145 0.000 0.936 254 S CB -0.494 62.715 63.200 0.015 0.000 0.766 254 S HN 0.792 nan 8.310 nan 0.000 0.528 255 W N -1.410 119.642 121.300 -0.415 0.000 3.217 255 W HA 0.726 5.371 4.660 -0.024 0.000 0.323 255 W C -2.477 173.665 176.519 -0.628 0.000 1.216 255 W CA -1.977 55.122 57.345 -0.409 0.000 1.194 255 W CB 0.271 29.581 29.460 -0.252 0.000 1.397 255 W HN -0.109 nan 8.180 nan 0.000 0.537 256 F N 1.976 121.894 119.950 -0.053 0.000 2.556 256 F HA 0.321 4.832 4.527 -0.026 0.000 0.314 256 F C -0.314 175.596 175.800 0.182 0.000 1.106 256 F CA -0.527 57.429 58.000 -0.072 0.000 0.911 256 F CB 1.845 40.756 39.000 -0.148 0.000 1.190 256 F HN 0.051 nan 8.300 nan 0.000 0.448 257 D N 3.493 124.240 120.400 0.577 0.000 2.217 257 D HA 0.590 5.215 4.640 -0.024 0.000 0.243 257 D C -0.724 175.833 176.300 0.429 0.000 1.054 257 D CA -0.030 54.268 54.000 0.496 0.000 0.838 257 D CB 1.993 43.124 40.800 0.550 0.000 1.162 257 D HN 0.194 nan 8.370 nan 0.000 0.472 258 I N 2.307 123.111 120.570 0.391 0.000 2.436 258 I HA 0.252 4.408 4.170 -0.024 0.000 0.289 258 I C -0.157 176.199 176.117 0.399 0.000 1.010 258 I CA -0.597 60.947 61.300 0.407 0.000 1.098 258 I CB 1.654 39.918 38.000 0.439 0.000 1.266 258 I HN 0.200 nan 8.210 nan 0.000 0.434 259 Q N 5.428 125.443 119.800 0.360 0.000 2.456 259 Q HA 0.980 5.306 4.340 -0.024 0.000 0.283 259 Q C -1.806 174.380 176.000 0.310 0.000 1.084 259 Q CA -1.231 54.759 55.803 0.311 0.000 0.801 259 Q CB 3.092 31.966 28.738 0.227 0.000 1.434 259 Q HN 0.675 nan 8.270 nan 0.000 0.419 260 A N 1.534 124.527 122.820 0.288 0.000 2.520 260 A HA 0.628 4.934 4.320 -0.024 0.000 0.298 260 A C -2.477 175.225 177.584 0.196 0.000 1.051 260 A CA -1.325 50.901 52.037 0.314 0.000 0.690 260 A CB 1.632 20.946 19.000 0.522 0.000 1.281 260 A HN 0.651 nan 8.150 nan 0.000 0.402 261 P HA -0.016 nan 4.420 nan 0.000 0.226 261 P C 0.055 177.169 177.300 -0.310 0.000 1.153 261 P CA 1.288 64.323 63.100 -0.108 0.000 0.777 261 P CB 0.057 31.661 31.700 -0.160 0.000 0.794 262 H N -0.747 118.433 119.070 0.183 0.000 2.834 262 H HA 0.247 4.789 4.556 -0.024 0.000 0.369 262 H C -0.275 175.247 175.328 0.323 0.000 1.174 262 H CA -0.809 55.359 56.048 0.201 0.000 1.165 262 H CB 1.147 30.994 29.762 0.142 0.000 1.820 262 H HN -0.125 nan 8.280 nan 0.000 0.558 263 D N 1.720 122.345 120.400 0.375 0.000 2.458 263 D HA 0.107 4.733 4.640 -0.024 0.000 0.243 263 D C 0.591 177.056 176.300 0.275 0.000 1.146 263 D CA 0.435 54.613 54.000 0.296 0.000 0.877 263 D CB 0.797 41.723 40.800 0.211 0.000 1.176 263 D HN 0.256 nan 8.370 nan 0.000 0.461 264 I N 1.089 121.738 120.570 0.132 0.000 2.488 264 I HA 0.189 4.345 4.170 -0.024 0.000 0.299 264 I C 0.579 176.620 176.117 -0.127 0.000 0.984 264 I CA -0.496 60.602 61.300 -0.336 0.000 1.250 264 I CB 1.473 39.205 38.000 -0.447 0.000 1.389 264 I HN 0.028 nan 8.210 nan 0.000 0.488 265 T N 5.208 119.567 114.554 -0.325 0.000 2.772 265 T HA 0.467 4.803 4.350 -0.024 0.000 0.288 265 T C -0.611 173.826 174.700 -0.437 0.000 0.994 265 T CA -0.247 61.728 62.100 -0.208 0.000 0.951 265 T CB 0.329 69.117 68.868 -0.133 0.000 0.933 265 T HN 0.125 nan 8.240 nan 0.000 0.447 266 F N 3.157 122.903 119.950 -0.340 0.000 2.420 266 F HA 0.428 4.939 4.527 -0.025 0.000 0.342 266 F C 0.728 176.376 175.800 -0.253 0.000 1.113 266 F CA -1.028 56.737 58.000 -0.391 0.000 1.059 266 F CB 1.205 39.840 39.000 -0.608 0.000 1.128 266 F HN 0.424 nan 8.300 nan 0.000 0.475 267 N N 4.699 123.348 118.700 -0.085 0.000 2.457 267 N HA 0.407 5.133 4.740 -0.024 0.000 0.250 267 N C -1.676 173.749 175.510 -0.141 0.000 0.982 267 N CA -0.308 52.683 53.050 -0.098 0.000 0.941 267 N CB 0.513 38.925 38.487 -0.126 0.000 1.120 267 N HN 0.543 nan 8.380 nan 0.000 0.505 268 L N 2.850 123.991 121.223 -0.138 0.000 2.301 268 L HA 0.366 4.691 4.340 -0.024 0.000 0.278 268 L C -0.250 176.543 176.870 -0.128 0.000 1.022 268 L CA -0.865 53.830 54.840 -0.242 0.000 0.854 268 L CB 0.936 42.900 42.059 -0.157 0.000 1.226 268 L HN 0.543 nan 8.230 nan 0.000 0.429 269 D N 3.721 124.033 120.400 -0.146 0.000 2.720 269 D HA -0.211 4.415 4.640 -0.024 0.000 0.229 269 D C 1.258 177.530 176.300 -0.046 0.000 1.198 269 D CA 1.639 55.602 54.000 -0.061 0.000 0.639 269 D CB -0.599 40.196 40.800 -0.009 0.000 1.003 269 D HN 1.084 nan 8.370 nan 0.000 0.411 270 G N -0.442 108.321 108.800 -0.062 0.000 2.175 270 G HA2 -0.328 3.618 3.960 -0.024 0.000 0.244 270 G HA3 -0.328 3.618 3.960 -0.024 0.000 0.244 270 G C 0.115 174.992 174.900 -0.039 0.000 0.982 270 G CA 0.374 45.445 45.100 -0.049 0.000 0.641 270 G HN 0.541 nan 8.290 nan 0.000 0.527 271 E N 1.266 121.445 120.200 -0.035 0.000 2.199 271 E HA 0.626 4.962 4.350 -0.024 0.000 0.265 271 E C -2.446 174.149 176.600 -0.008 0.000 0.882 271 E CA -2.192 54.199 56.400 -0.015 0.000 0.759 271 E CB 2.558 32.259 29.700 0.001 0.000 1.148 271 E HN 0.161 nan 8.360 nan 0.000 0.412 272 P HA 0.368 nan 4.420 nan 0.000 0.284 272 P C -1.411 175.925 177.300 0.060 0.000 1.258 272 P CA -0.745 62.363 63.100 0.014 0.000 0.824 272 P CB 1.165 32.869 31.700 0.006 0.000 1.038 273 L N 1.042 122.326 121.223 0.102 0.000 2.513 273 L HA 0.501 4.827 4.340 -0.024 0.000 0.261 273 L C -1.192 175.854 176.870 0.294 0.000 0.945 273 L CA -0.097 54.862 54.840 0.198 0.000 0.848 273 L CB 2.069 44.287 42.059 0.265 0.000 1.334 273 L HN 0.305 nan 8.230 nan 0.000 0.407 274 S N 1.943 117.828 115.700 0.309 0.000 2.526 274 S HA 1.035 5.491 4.470 -0.024 0.000 0.293 274 S C -0.335 174.466 174.600 0.334 0.000 1.092 274 S CA -0.082 58.328 58.200 0.350 0.000 0.980 274 S CB 1.861 65.166 63.200 0.175 0.000 1.048 274 S HN 1.169 nan 8.310 nan 0.000 0.483 275 G N 0.603 109.629 108.800 0.376 0.000 2.320 275 G HA2 0.302 4.248 3.960 -0.024 0.000 0.296 275 G HA3 0.302 4.248 3.960 -0.024 0.000 0.296 275 G C -0.968 174.027 174.900 0.158 0.000 1.306 275 G CA -0.613 44.538 45.100 0.084 0.000 0.836 275 G HN 0.508 nan 8.290 nan 0.000 0.517 276 Q N -0.765 119.058 119.800 0.038 0.000 2.319 276 Q HA 0.201 4.527 4.340 -0.024 0.000 0.202 276 Q C 0.112 176.181 176.000 0.114 0.000 0.896 276 Q CA 0.336 56.216 55.803 0.127 0.000 0.942 276 Q CB 0.381 29.168 28.738 0.082 0.000 1.083 276 Q HN 0.379 nan 8.270 nan 0.000 0.510 277 N N -0.259 118.383 118.700 -0.097 0.000 2.425 277 N HA 0.380 5.105 4.740 -0.024 0.000 0.289 277 N C -1.945 173.344 175.510 -0.369 0.000 1.074 277 N CA -0.295 52.712 53.050 -0.071 0.000 0.905 277 N CB 1.261 39.694 38.487 -0.091 0.000 1.586 277 N HN -0.141 nan 8.380 nan 0.000 0.490 278 F N 1.057 121.088 119.950 0.134 0.000 2.561 278 F HA 0.290 4.803 4.527 -0.023 0.000 0.313 278 F C -0.432 175.444 175.800 0.127 0.000 1.126 278 F CA -0.715 57.328 58.000 0.072 0.000 0.918 278 F CB 1.779 40.732 39.000 -0.079 0.000 1.199 278 F HN 0.463 nan 8.300 nan 0.000 0.444 279 H N 3.993 123.180 119.070 0.195 0.000 2.638 279 H HA 0.688 5.230 4.556 -0.023 0.000 0.317 279 H C -1.255 174.179 175.328 0.177 0.000 1.006 279 H CA -0.411 55.749 56.048 0.187 0.000 1.222 279 H CB 0.748 30.569 29.762 0.100 0.000 1.419 279 H HN 0.523 nan 8.280 nan 0.000 0.489 280 I N 4.513 125.001 120.570 -0.137 0.000 2.406 280 I HA 0.329 4.485 4.170 -0.024 0.000 0.290 280 I C -0.437 175.618 176.117 -0.103 0.000 0.999 280 I CA -0.614 60.671 61.300 -0.025 0.000 1.124 280 I CB 1.851 39.892 38.000 0.068 0.000 1.289 280 I HN 0.620 nan 8.210 nan 0.000 0.441 281 E N 5.375 125.549 120.200 -0.044 0.000 2.308 281 E HA 0.404 4.739 4.350 -0.024 0.000 0.275 281 E C -1.401 175.175 176.600 -0.040 0.000 0.890 281 E CA -0.948 55.444 56.400 -0.014 0.000 0.754 281 E CB 2.816 32.574 29.700 0.096 0.000 1.207 281 E HN 0.488 nan 8.360 nan 0.000 0.426 282 I N 4.092 124.638 120.570 -0.039 0.000 2.648 282 I HA 0.053 4.209 4.170 -0.024 0.000 0.284 282 I C -0.694 175.393 176.117 -0.051 0.000 1.153 282 I CA 0.367 61.624 61.300 -0.071 0.000 1.426 282 I CB 0.434 38.405 38.000 -0.048 0.000 1.381 282 I HN 0.510 nan 8.210 nan 0.000 0.571 283 L N 9.889 131.065 121.223 -0.078 0.000 2.287 283 L HA 0.405 4.731 4.340 -0.024 0.000 0.280 283 L C -2.206 174.639 176.870 -0.042 0.000 1.055 283 L CA -1.891 52.917 54.840 -0.053 0.000 0.863 283 L CB 0.437 42.455 42.059 -0.068 0.000 1.245 283 L HN 0.436 nan 8.230 nan 0.000 0.432 284 P HA 0.074 nan 4.420 nan 0.000 0.271 284 P C 0.415 177.709 177.300 -0.011 0.000 1.220 284 P CA -0.053 63.038 63.100 -0.015 0.000 0.768 284 P CB 1.227 32.924 31.700 -0.006 0.000 0.848 285 A N 2.963 125.780 122.820 -0.006 0.000 2.596 285 A HA -0.180 4.125 4.320 -0.024 0.000 0.300 285 A C 1.593 179.176 177.584 -0.002 0.000 1.495 285 A CA 0.975 53.013 52.037 0.001 0.000 0.769 285 A CB -2.067 16.936 19.000 0.004 0.000 1.047 285 A HN 0.641 nan 8.150 nan 0.000 0.436 286 A N -1.454 121.360 122.820 -0.010 0.000 2.119 286 A HA 0.463 4.769 4.320 -0.024 0.000 0.217 286 A C 0.785 178.366 177.584 -0.006 0.000 1.153 286 A CA 1.609 53.637 52.037 -0.014 0.000 0.692 286 A CB 0.038 19.020 19.000 -0.030 0.000 0.799 286 A HN 1.944 nan 8.150 nan 0.000 0.458 287 L N -1.367 119.858 121.223 0.002 0.000 2.549 287 L HA 0.491 4.817 4.340 -0.024 0.000 0.259 287 L C -1.138 175.746 176.870 0.023 0.000 0.934 287 L CA -0.573 54.273 54.840 0.011 0.000 0.865 287 L CB 1.764 43.827 42.059 0.005 0.000 1.352 287 L HN 0.135 nan 8.230 nan 0.000 0.410 288 R N 3.431 123.947 120.500 0.027 0.000 2.221 288 R HA 0.560 4.886 4.340 -0.024 0.000 0.327 288 R C -1.073 175.253 176.300 0.044 0.000 1.033 288 R CA -0.338 55.782 56.100 0.033 0.000 0.887 288 R CB 1.203 31.520 30.300 0.028 0.000 1.057 288 R HN 0.626 nan 8.270 nan 0.000 0.455 289 C N 3.616 122.948 119.300 0.054 0.000 2.455 289 C HA 0.424 4.870 4.460 -0.024 0.000 0.320 289 C C -0.006 175.017 174.990 0.056 0.000 1.226 289 C CA -0.884 58.177 59.018 0.071 0.000 1.569 289 C CB 0.888 28.696 27.740 0.113 0.000 2.200 289 C HN 0.825 nan 8.230 nan 0.000 0.491 290 R N 4.874 125.405 120.500 0.053 0.000 2.288 290 R HA 0.556 4.882 4.340 -0.024 0.000 0.330 290 R C -0.954 175.366 176.300 0.033 0.000 1.069 290 R CA 0.190 56.313 56.100 0.038 0.000 0.941 290 R CB 0.310 30.631 30.300 0.034 0.000 0.998 290 R HN 0.631 nan 8.270 nan 0.000 0.452 291 L N 4.744 125.979 121.223 0.019 0.000 2.371 291 L HA 0.542 4.868 4.340 -0.024 0.000 0.262 291 L C -2.150 174.718 176.870 -0.004 0.000 1.006 291 L CA -2.536 52.306 54.840 0.004 0.000 0.818 291 L CB 2.549 44.608 42.059 0.000 0.000 1.354 291 L HN 0.390 nan 8.230 nan 0.000 0.415 292 P HA 0.193 nan 4.420 nan 0.000 0.272 292 P C -2.403 174.890 177.300 -0.012 0.000 1.230 292 P CA -1.324 61.768 63.100 -0.013 0.000 0.788 292 P CB 0.245 31.934 31.700 -0.019 0.000 0.949 293 P HA -0.136 nan 4.420 nan 0.000 0.219 293 P C 0.869 178.163 177.300 -0.010 0.000 1.150 293 P CA 1.407 64.503 63.100 -0.007 0.000 0.814 293 P CB -0.296 31.401 31.700 -0.005 0.000 0.787 294 D N -1.336 119.056 120.400 -0.013 0.000 2.371 294 D HA -0.107 4.519 4.640 -0.024 0.000 0.221 294 D C 0.272 176.559 176.300 -0.021 0.000 0.986 294 D CA -0.156 53.835 54.000 -0.015 0.000 0.899 294 D CB -1.438 39.353 40.800 -0.015 0.000 0.902 294 D HN 0.021 nan 8.370 nan 0.000 0.530 295 C N 1.654 120.938 119.300 -0.026 0.000 1.608 295 C HA -0.071 4.375 4.460 -0.024 0.000 0.446 295 C C -0.756 174.211 174.990 -0.038 0.000 1.493 295 C CA -0.985 58.009 59.018 -0.040 0.000 1.582 295 C CB -0.136 27.579 27.740 -0.042 0.000 2.929 295 C HN 0.342 nan 8.230 nan 0.000 0.594 296 P HA -0.083 nan 4.420 nan 0.000 0.220 296 P C 1.105 178.386 177.300 -0.033 0.000 1.148 296 P CA 1.454 64.533 63.100 -0.035 0.000 0.803 296 P CB 0.004 31.680 31.700 -0.039 0.000 0.782 297 L N -2.023 119.172 121.223 -0.047 0.000 2.592 297 L HA 0.143 4.469 4.340 -0.024 0.000 0.227 297 L C 0.750 177.612 176.870 -0.014 0.000 1.127 297 L CA -0.070 54.750 54.840 -0.033 0.000 0.884 297 L CB -0.281 41.744 42.059 -0.056 0.000 1.065 297 L HN -0.015 nan 8.230 nan 0.000 0.457 298 L N 1.339 122.552 121.223 -0.015 0.000 2.307 298 L HA 0.316 4.642 4.340 -0.024 0.000 0.282 298 L C 0.684 177.554 176.870 -0.001 0.000 1.051 298 L CA -0.621 54.217 54.840 -0.003 0.000 0.804 298 L CB 1.195 43.251 42.059 -0.004 0.000 1.197 298 L HN 0.261 nan 8.230 nan 0.000 0.431 299 R N 1.845 122.348 120.500 0.004 0.000 2.640 299 R HA 0.152 4.478 4.340 -0.024 0.000 0.270 299 R C -0.193 176.108 176.300 0.002 0.000 1.024 299 R CA -0.494 55.608 56.100 0.003 0.000 1.085 299 R CB 0.100 30.404 30.300 0.005 0.000 0.963 299 R HN 0.493 nan 8.270 nan 0.000 0.426 300 S N 1.330 117.031 115.700 0.001 0.000 2.569 300 S HA 0.101 4.557 4.470 -0.024 0.000 0.274 300 S C 0.376 174.977 174.600 0.002 0.000 1.353 300 S CA 0.322 58.523 58.200 0.001 0.000 1.023 300 S CB 0.836 64.036 63.200 0.001 0.000 0.876 300 S HN 0.831 nan 8.310 nan 0.000 0.540 301 T N 0.000 114.555 114.554 0.002 0.000 3.816 301 T HA 0.000 4.336 4.350 -0.024 0.000 0.228 301 T CA 0.000 62.102 62.100 0.002 0.000 1.349 301 T CB 0.000 68.870 68.868 0.003 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658