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 3dnh_1_A DATA FIRST_RESID 4 DATA SEQUENCE VAPPVITPRX XXXXXXXXXX FEAVRVARDV LHTSRTAALA TLDPVSGYPY DATA SEQUENCE TTATNIGIEP DGTPFFFAAG LTLHARNXET DARISVTLAP FGKGDALTLP DATA SEQUENCE RLTLVGRADR IGPDEVPLAI ARYIARYPKA KLYLSLPDTR LYRLRTEGVQ DATA SEQUENCE INGXXXXXXS NITPADLRTD LSGAEELXAA AESEATRLNA IKGEASRLAV DATA SEQUENCE LAGAKTGRWK ITSIDPDGID LASASDLARL WFAERVETLK QFEKALAQLL DATA SEQUENCE K 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 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.100 176.094 0.009 0.000 1.182 4 V CA 0.000 62.305 62.300 0.009 0.000 1.235 4 V CB 0.000 31.828 31.823 0.008 0.000 1.184 5 A N 3.599 126.426 122.820 0.011 0.000 2.454 5 A HA 0.638 4.959 4.320 0.003 0.000 0.260 5 A C -1.389 176.202 177.584 0.012 0.000 1.106 5 A CA -0.583 51.462 52.037 0.012 0.000 0.780 5 A CB -0.420 18.589 19.000 0.014 0.000 1.044 5 A HN 0.370 nan 8.150 nan 0.000 0.498 6 P HA 0.271 nan 4.420 nan 0.000 0.270 6 P C -2.554 174.754 177.300 0.013 0.000 1.223 6 P CA -0.911 62.196 63.100 0.011 0.000 0.785 6 P CB -0.446 31.260 31.700 0.009 0.000 0.923 7 P HA -0.074 nan 4.420 nan 0.000 0.264 7 P C 1.285 178.594 177.300 0.015 0.000 1.183 7 P CA -0.016 63.093 63.100 0.015 0.000 0.763 7 P CB 0.278 31.986 31.700 0.014 0.000 0.807 8 V N 1.427 121.352 119.914 0.018 0.000 2.594 8 V HA -0.077 4.045 4.120 0.003 0.000 0.253 8 V C 0.998 177.102 176.094 0.017 0.000 1.069 8 V CA 1.142 63.453 62.300 0.019 0.000 1.082 8 V CB -0.871 30.966 31.823 0.024 0.000 0.680 8 V HN 0.329 nan 8.190 nan 0.000 0.469 9 I N 1.429 122.009 120.570 0.016 0.000 2.355 9 I HA 0.304 4.476 4.170 0.003 0.000 0.288 9 I C 0.119 176.243 176.117 0.011 0.000 0.999 9 I CA -0.338 60.970 61.300 0.014 0.000 1.163 9 I CB 1.542 39.551 38.000 0.016 0.000 1.316 9 I HN -0.056 nan 8.210 nan 0.000 0.454 10 T N 7.352 121.910 114.554 0.008 0.000 2.817 10 T HA 0.159 4.510 4.350 0.003 0.000 0.295 10 T C -2.039 172.665 174.700 0.006 0.000 0.958 10 T CA -0.687 61.417 62.100 0.006 0.000 1.157 10 T CB -0.133 68.737 68.868 0.003 0.000 0.898 10 T HN 0.329 nan 8.240 nan 0.000 0.536 11 P HA 0.163 nan 4.420 nan 0.000 0.267 11 P C 0.616 177.918 177.300 0.004 0.000 1.200 11 P CA -0.547 62.557 63.100 0.007 0.000 0.772 11 P CB 0.544 32.249 31.700 0.008 0.000 0.855 25 E N 5.088 124.960 120.200 -0.546 0.000 2.141 25 E HA 0.548 4.900 4.350 0.003 0.000 0.259 25 E C 0.517 176.724 176.600 -0.655 0.000 0.883 25 E CA 0.430 56.569 56.400 -0.435 0.000 0.744 25 E CB 1.873 31.414 29.700 -0.265 0.000 1.150 25 E HN 0.870 nan 8.360 nan 0.000 0.420 26 A N 4.307 126.796 122.820 -0.552 0.000 1.896 26 A HA -0.223 4.099 4.320 0.003 0.000 0.220 26 A C 1.963 179.370 177.584 -0.295 0.000 1.206 26 A CA 2.149 53.929 52.037 -0.428 0.000 0.647 26 A CB -0.549 18.431 19.000 -0.032 0.000 0.828 26 A HN 0.488 nan 8.150 nan 0.000 0.455 27 V N -0.157 119.634 119.914 -0.205 0.000 2.307 27 V HA -0.224 3.898 4.120 0.003 0.000 0.245 27 V C 2.696 178.680 176.094 -0.183 0.000 1.045 27 V CA 2.436 64.653 62.300 -0.138 0.000 1.024 27 V CB -0.807 30.956 31.823 -0.099 0.000 0.651 27 V HN 0.708 nan 8.190 nan 0.000 0.449 28 R N 0.626 120.956 120.500 -0.283 0.000 2.066 28 R HA -0.093 4.248 4.340 0.003 0.000 0.232 28 R C 2.040 178.161 176.300 -0.298 0.000 1.131 28 R CA 2.015 57.890 56.100 -0.376 0.000 0.955 28 R CB -1.237 28.796 30.300 -0.444 0.000 0.851 28 R HN 0.290 nan 8.270 nan 0.000 0.432 29 V N 1.332 121.043 119.914 -0.338 0.000 2.332 29 V HA -0.254 3.868 4.120 0.003 0.000 0.248 29 V C 2.429 178.465 176.094 -0.097 0.000 1.055 29 V CA 2.062 64.215 62.300 -0.246 0.000 1.038 29 V CB -1.126 30.437 31.823 -0.434 0.000 0.651 29 V HN 0.569 nan 8.190 nan 0.000 0.450 30 A N -0.195 122.565 122.820 -0.099 0.000 1.883 30 A HA -0.252 4.069 4.320 0.003 0.000 0.217 30 A C 2.378 180.009 177.584 0.078 0.000 1.186 30 A CA 2.009 54.046 52.037 -0.000 0.000 0.624 30 A CB -0.527 18.471 19.000 -0.002 0.000 0.822 30 A HN 0.508 nan 8.150 nan 0.000 0.444 31 R N -0.804 119.762 120.500 0.111 0.000 2.115 31 R HA -0.092 4.250 4.340 0.003 0.000 0.230 31 R C 1.517 178.097 176.300 0.466 0.000 1.111 31 R CA 1.210 57.500 56.100 0.318 0.000 0.976 31 R CB -0.266 30.257 30.300 0.372 0.000 0.870 31 R HN 0.476 nan 8.270 nan 0.000 0.445 32 D N -0.052 120.547 120.400 0.331 0.000 2.097 32 D HA -0.100 4.541 4.640 0.003 0.000 0.197 32 D C 1.901 178.331 176.300 0.217 0.000 0.984 32 D CA 0.978 55.181 54.000 0.337 0.000 0.826 32 D CB -0.009 40.912 40.800 0.202 0.000 0.973 32 D HN -0.054 nan 8.370 nan 0.000 0.460 33 V N 1.172 121.164 119.914 0.131 0.000 2.343 33 V HA -0.215 3.907 4.120 0.003 0.000 0.247 33 V C 2.534 178.676 176.094 0.081 0.000 1.051 33 V CA 1.055 63.400 62.300 0.075 0.000 1.036 33 V CB -0.476 31.364 31.823 0.029 0.000 0.654 33 V HN 0.160 nan 8.190 nan 0.000 0.451 34 L N -0.271 121.016 121.223 0.107 0.000 2.012 34 L HA -0.222 4.120 4.340 0.003 0.000 0.210 34 L C 2.395 179.255 176.870 -0.017 0.000 1.073 34 L CA 2.149 57.016 54.840 0.045 0.000 0.748 34 L CB -0.854 41.237 42.059 0.053 0.000 0.891 34 L HN 0.408 nan 8.230 nan 0.000 0.431 35 H N -1.813 117.298 119.070 0.069 0.000 2.544 35 H HA 0.115 4.672 4.556 0.002 0.000 0.269 35 H C 1.133 176.476 175.328 0.026 0.000 0.970 35 H CA 1.328 57.392 56.048 0.026 0.000 1.219 35 H CB 0.151 29.886 29.762 -0.045 0.000 1.421 35 H HN 0.536 nan 8.280 nan 0.000 0.555 36 T N -2.380 112.258 114.554 0.141 0.000 3.145 36 T HA 0.203 4.554 4.350 0.003 0.000 0.281 36 T C 0.380 175.133 174.700 0.088 0.000 1.003 36 T CA -0.447 61.720 62.100 0.112 0.000 0.901 36 T CB 0.252 69.189 68.868 0.114 0.000 1.112 36 T HN -0.109 nan 8.240 nan 0.000 0.535 37 S N 1.404 117.147 115.700 0.073 0.000 2.438 37 S HA 0.454 4.926 4.470 0.003 0.000 0.293 37 S C 0.901 175.567 174.600 0.110 0.000 1.141 37 S CA -0.908 57.335 58.200 0.072 0.000 1.080 37 S CB 1.942 65.162 63.200 0.032 0.000 0.978 37 S HN 0.308 nan 8.310 nan 0.000 0.479 38 R N 1.601 122.191 120.500 0.150 0.000 2.066 38 R HA 0.042 4.384 4.340 0.003 0.000 0.224 38 R C 0.243 176.644 176.300 0.168 0.000 1.122 38 R CA 0.841 57.073 56.100 0.220 0.000 0.974 38 R CB -0.043 30.410 30.300 0.255 0.000 0.871 38 R HN 0.479 nan 8.270 nan 0.000 0.435 39 T N 0.521 115.183 114.554 0.180 0.000 2.829 39 T HA 0.585 4.937 4.350 0.003 0.000 0.282 39 T C -0.728 174.100 174.700 0.213 0.000 0.990 39 T CA -0.565 61.610 62.100 0.125 0.000 1.028 39 T CB 1.828 70.734 68.868 0.063 0.000 0.951 39 T HN 0.206 nan 8.240 nan 0.000 0.460 40 A N 1.867 124.726 122.820 0.065 0.000 2.371 40 A HA 0.842 5.163 4.320 0.003 0.000 0.311 40 A C -0.070 177.480 177.584 -0.058 0.000 1.068 40 A CA -0.941 51.134 52.037 0.063 0.000 0.744 40 A CB 1.067 20.046 19.000 -0.035 0.000 1.239 40 A HN 1.046 nan 8.150 nan 0.000 0.435 41 A N 1.784 124.594 122.820 -0.017 0.000 2.401 41 A HA 0.600 4.921 4.320 0.003 0.000 0.259 41 A C -0.318 177.177 177.584 -0.148 0.000 1.103 41 A CA -0.090 51.883 52.037 -0.106 0.000 0.789 41 A CB 0.187 19.162 19.000 -0.041 0.000 1.035 41 A HN 1.193 nan 8.150 nan 0.000 0.491 42 L N 2.229 123.324 121.223 -0.213 0.000 2.409 42 L HA 0.699 5.041 4.340 0.003 0.000 0.272 42 L C -0.209 176.555 176.870 -0.177 0.000 0.980 42 L CA -0.478 54.214 54.840 -0.246 0.000 0.826 42 L CB 1.658 43.491 42.059 -0.376 0.000 1.268 42 L HN 0.839 nan 8.230 nan 0.000 0.407 43 A N 3.302 126.057 122.820 -0.108 0.000 2.350 43 A HA 0.852 5.174 4.320 0.003 0.000 0.324 43 A C -0.583 177.008 177.584 0.011 0.000 1.118 43 A CA -0.366 51.642 52.037 -0.047 0.000 0.783 43 A CB 1.953 20.934 19.000 -0.032 0.000 1.236 43 A HN 0.664 nan 8.150 nan 0.000 0.457 44 T N 0.951 115.553 114.554 0.080 0.000 2.841 44 T HA 0.615 4.966 4.350 0.003 0.000 0.296 44 T C -1.133 173.646 174.700 0.133 0.000 1.166 44 T CA -0.357 61.814 62.100 0.117 0.000 1.007 44 T CB 0.942 69.926 68.868 0.193 0.000 1.253 44 T HN 0.505 nan 8.240 nan 0.000 0.511 45 L N 1.910 123.196 121.223 0.105 0.000 2.322 45 L HA 0.470 4.812 4.340 0.003 0.000 0.281 45 L C 0.116 177.038 176.870 0.088 0.000 1.014 45 L CA -0.930 53.969 54.840 0.099 0.000 0.815 45 L CB 1.485 43.585 42.059 0.068 0.000 1.247 45 L HN 0.605 nan 8.230 nan 0.000 0.421 46 D N 5.006 125.470 120.400 0.106 0.000 2.383 46 D HA 0.081 4.722 4.640 0.003 0.000 0.252 46 D C -1.597 174.736 176.300 0.054 0.000 1.166 46 D CA -1.277 52.763 54.000 0.066 0.000 0.879 46 D CB 1.953 42.806 40.800 0.089 0.000 1.164 46 D HN 0.303 nan 8.370 nan 0.000 0.462 47 P HA -0.092 nan 4.420 nan 0.000 0.222 47 P C 1.252 178.570 177.300 0.029 0.000 1.147 47 P CA 0.499 63.614 63.100 0.024 0.000 0.790 47 P CB 0.584 32.289 31.700 0.009 0.000 0.780 48 V N 0.137 120.070 119.914 0.032 0.000 2.806 48 V HA -0.046 4.075 4.120 0.003 0.000 0.239 48 V C 2.714 178.847 176.094 0.065 0.000 1.113 48 V CA 1.748 64.069 62.300 0.035 0.000 1.137 48 V CB -0.900 30.933 31.823 0.018 0.000 0.865 48 V HN 0.212 nan 8.190 nan 0.000 0.482 49 S N 0.324 116.081 115.700 0.095 0.000 2.446 49 S HA 0.193 4.664 4.470 0.003 0.000 0.225 49 S C 1.842 176.592 174.600 0.249 0.000 1.016 49 S CA 1.135 59.447 58.200 0.187 0.000 0.943 49 S CB 0.432 63.737 63.200 0.176 0.000 0.786 49 S HN 1.224 nan 8.310 nan 0.000 0.508 50 G N -0.089 108.816 108.800 0.175 0.000 2.205 50 G HA2 -0.297 3.665 3.960 0.003 0.000 0.261 50 G HA3 -0.297 3.665 3.960 0.003 0.000 0.261 50 G C 0.040 175.006 174.900 0.109 0.000 0.980 50 G CA 0.312 45.476 45.100 0.106 0.000 0.632 50 G HN 0.603 nan 8.290 nan 0.000 0.533 51 Y N 2.320 122.640 120.300 0.034 0.000 2.550 51 Y HA 0.353 4.905 4.550 0.003 0.000 0.343 51 Y C -0.998 174.939 175.900 0.061 0.000 1.245 51 Y CA -0.823 57.303 58.100 0.043 0.000 1.462 51 Y CB 0.468 38.958 38.460 0.050 0.000 1.340 51 Y HN 0.096 nan 8.280 nan 0.000 0.604 52 P HA 0.054 nan 4.420 nan 0.000 0.274 52 P C -1.607 175.822 177.300 0.216 0.000 1.246 52 P CA -0.098 63.093 63.100 0.151 0.000 0.795 52 P CB 0.789 32.533 31.700 0.072 0.000 1.006 53 Y N 0.071 120.397 120.300 0.044 0.000 2.396 53 Y HA 0.445 4.996 4.550 0.003 0.000 0.332 53 Y C -0.726 175.165 175.900 -0.014 0.000 1.034 53 Y CA -0.277 57.837 58.100 0.025 0.000 1.057 53 Y CB 1.512 39.993 38.460 0.036 0.000 1.220 53 Y HN 0.455 nan 8.280 nan 0.000 0.440 54 T N 1.753 115.925 114.554 -0.637 0.000 2.918 54 T HA 0.762 5.114 4.350 0.003 0.000 0.286 54 T C -0.414 173.911 174.700 -0.626 0.000 1.026 54 T CA -0.658 61.162 62.100 -0.466 0.000 1.031 54 T CB 2.048 70.735 68.868 -0.301 0.000 1.046 54 T HN 0.703 nan 8.240 nan 0.000 0.479 55 T N -0.479 113.819 114.554 -0.427 0.000 2.778 55 T HA 0.713 5.064 4.350 0.003 0.000 0.293 55 T C -1.571 172.930 174.700 -0.331 0.000 1.144 55 T CA -0.426 61.426 62.100 -0.414 0.000 1.010 55 T CB 1.231 69.755 68.868 -0.573 0.000 1.325 55 T HN 1.164 nan 8.240 nan 0.000 0.515 56 A N 1.141 123.784 122.820 -0.295 0.000 2.330 56 A HA 0.790 5.112 4.320 0.003 0.000 0.327 56 A C -0.082 177.365 177.584 -0.228 0.000 1.155 56 A CA -0.439 51.445 52.037 -0.255 0.000 0.803 56 A CB 1.526 20.379 19.000 -0.245 0.000 1.208 56 A HN 0.812 nan 8.150 nan 0.000 0.477 57 T N 0.787 115.220 114.554 -0.201 0.000 2.787 57 T HA 0.445 4.796 4.350 0.003 0.000 0.297 57 T C -1.159 173.463 174.700 -0.131 0.000 1.221 57 T CA -0.778 61.236 62.100 -0.143 0.000 1.006 57 T CB 0.994 69.781 68.868 -0.135 0.000 1.328 57 T HN 0.658 nan 8.240 nan 0.000 0.509 58 N N 1.863 120.487 118.700 -0.126 0.000 2.487 58 N HA 0.444 5.185 4.740 0.003 0.000 0.292 58 N C -0.851 174.593 175.510 -0.109 0.000 1.108 58 N CA -0.510 52.339 53.050 -0.334 0.000 0.956 58 N CB 0.951 38.820 38.487 -1.030 0.000 1.176 58 N HN 0.441 nan 8.380 nan 0.000 0.484 59 I N 1.105 121.652 120.570 -0.038 0.000 2.339 59 I HA 0.327 4.498 4.170 0.003 0.000 0.290 59 I C 0.996 177.130 176.117 0.028 0.000 0.994 59 I CA -0.512 60.816 61.300 0.046 0.000 1.191 59 I CB 0.754 38.787 38.000 0.055 0.000 1.343 59 I HN 0.409 nan 8.210 nan 0.000 0.458 60 G N 7.012 115.634 108.800 -0.296 0.000 2.437 60 G HA2 0.686 4.648 3.960 0.003 0.000 0.319 60 G HA3 0.686 4.648 3.960 0.003 0.000 0.319 60 G C -0.568 174.202 174.900 -0.216 0.000 1.158 60 G CA -0.369 44.388 45.100 -0.573 0.000 0.899 60 G HN 0.385 nan 8.290 nan 0.000 0.502 61 I N 0.594 121.234 120.570 0.118 0.000 2.498 61 I HA 0.298 4.470 4.170 0.003 0.000 0.290 61 I C -0.083 176.224 176.117 0.317 0.000 1.032 61 I CA -0.594 60.815 61.300 0.182 0.000 1.073 61 I CB 1.904 39.884 38.000 -0.033 0.000 1.251 61 I HN 0.576 nan 8.210 nan 0.000 0.426 62 E N 6.279 126.646 120.200 0.278 0.000 2.314 62 E HA 0.255 4.607 4.350 0.003 0.000 0.262 62 E C -1.679 174.990 176.600 0.114 0.000 1.093 62 E CA -1.494 55.007 56.400 0.169 0.000 0.908 62 E CB 0.801 30.556 29.700 0.092 0.000 1.091 62 E HN 0.297 nan 8.360 nan 0.000 0.425 63 P HA -0.230 nan 4.420 nan 0.000 0.217 63 P C 0.639 177.991 177.300 0.086 0.000 1.151 63 P CA 1.520 64.662 63.100 0.069 0.000 0.849 63 P CB 0.003 31.724 31.700 0.035 0.000 0.787 64 D N -2.051 118.395 120.400 0.077 0.000 2.352 64 D HA 0.056 4.698 4.640 0.003 0.000 0.232 64 D C 1.352 177.719 176.300 0.112 0.000 1.055 64 D CA 0.723 54.775 54.000 0.085 0.000 0.891 64 D CB -0.991 39.846 40.800 0.062 0.000 0.897 64 D HN 0.274 nan 8.370 nan 0.000 0.529 65 G N -0.652 108.217 108.800 0.116 0.000 2.175 65 G HA2 -0.253 3.709 3.960 0.003 0.000 0.244 65 G HA3 -0.253 3.709 3.960 0.003 0.000 0.244 65 G C 0.327 175.235 174.900 0.013 0.000 0.982 65 G CA 0.199 45.329 45.100 0.051 0.000 0.641 65 G HN 0.435 nan 8.290 nan 0.000 0.527 66 T N 3.667 118.265 114.554 0.073 0.000 2.799 66 T HA 0.462 4.813 4.350 0.003 0.000 0.296 66 T C -2.063 172.734 174.700 0.161 0.000 0.947 66 T CA -0.240 61.921 62.100 0.102 0.000 1.141 66 T CB 1.542 70.471 68.868 0.102 0.000 0.891 66 T HN 0.176 nan 8.240 nan 0.000 0.533 67 P HA 0.399 nan 4.420 nan 0.000 0.275 67 P C -0.774 176.727 177.300 0.336 0.000 1.228 67 P CA -0.483 62.734 63.100 0.196 0.000 0.786 67 P CB 0.350 32.143 31.700 0.154 0.000 0.927 68 F N 1.766 121.844 119.950 0.214 0.000 2.643 68 F HA 0.867 5.395 4.527 0.002 0.000 0.314 68 F C -1.509 174.498 175.800 0.345 0.000 1.096 68 F CA -1.430 56.663 58.000 0.154 0.000 0.953 68 F CB 1.393 40.401 39.000 0.012 0.000 1.345 68 F HN 0.358 nan 8.300 nan 0.000 0.468 69 F N -0.637 119.431 119.950 0.197 0.000 2.741 69 F HA 0.787 5.316 4.527 0.002 0.000 0.313 69 F C -2.452 173.434 175.800 0.143 0.000 1.153 69 F CA -1.866 56.230 58.000 0.160 0.000 0.931 69 F CB 1.191 40.276 39.000 0.142 0.000 1.335 69 F HN 0.505 nan 8.300 nan 0.000 0.460 70 F N 1.332 121.505 119.950 0.371 0.000 2.522 70 F HA 0.859 5.388 4.527 0.003 0.000 0.324 70 F C -0.055 175.995 175.800 0.417 0.000 1.077 70 F CA -0.685 57.444 58.000 0.215 0.000 0.944 70 F CB 2.238 41.173 39.000 -0.108 0.000 1.175 70 F HN 0.902 nan 8.300 nan 0.000 0.468 71 A N 1.857 125.050 122.820 0.621 0.000 2.427 71 A HA 0.787 5.109 4.320 0.003 0.000 0.298 71 A C -1.032 176.736 177.584 0.307 0.000 1.036 71 A CA -0.703 51.620 52.037 0.476 0.000 0.701 71 A CB 0.870 20.138 19.000 0.446 0.000 1.250 71 A HN 1.014 nan 8.150 nan 0.000 0.412 72 A N 1.067 124.002 122.820 0.191 0.000 2.511 72 A HA 0.462 4.783 4.320 0.003 0.000 0.242 72 A C 1.485 179.100 177.584 0.052 0.000 1.069 72 A CA 0.435 52.539 52.037 0.110 0.000 0.763 72 A CB -0.081 18.964 19.000 0.074 0.000 1.001 72 A HN 1.954 nan 8.150 nan 0.000 0.498 73 G N 1.120 109.950 108.800 0.051 0.000 2.432 73 G HA2 -0.075 3.886 3.960 0.003 0.000 0.219 73 G HA3 -0.075 3.886 3.960 0.003 0.000 0.219 73 G C 0.882 175.776 174.900 -0.010 0.000 1.135 73 G CA 0.646 45.761 45.100 0.025 0.000 0.767 73 G HN 0.675 nan 8.290 nan 0.000 0.550 74 L N 2.152 123.369 121.223 -0.010 0.000 2.715 74 L HA 0.190 4.532 4.340 0.003 0.000 0.238 74 L C 0.985 177.832 176.870 -0.037 0.000 1.212 74 L CA -0.104 54.724 54.840 -0.019 0.000 1.017 74 L CB -0.945 41.112 42.059 -0.004 0.000 1.269 74 L HN 0.204 nan 8.230 nan 0.000 0.452 75 T N -4.609 109.893 114.554 -0.085 0.000 2.925 75 T HA 0.320 4.672 4.350 0.003 0.000 0.285 75 T C 1.147 175.752 174.700 -0.158 0.000 1.021 75 T CA -0.839 61.193 62.100 -0.114 0.000 1.042 75 T CB 2.362 71.112 68.868 -0.197 0.000 1.037 75 T HN -0.198 nan 8.240 nan 0.000 0.481 76 L N 1.907 123.068 121.223 -0.102 0.000 2.013 76 L HA -0.123 4.218 4.340 0.003 0.000 0.212 76 L C 2.875 179.630 176.870 -0.192 0.000 1.073 76 L CA 2.105 56.803 54.840 -0.236 0.000 0.753 76 L CB -1.636 40.104 42.059 -0.531 0.000 0.890 76 L HN 0.934 nan 8.230 nan 0.000 0.432 77 H N -1.303 117.732 119.070 -0.058 0.000 2.357 77 H HA 0.013 4.570 4.556 0.003 0.000 0.301 77 H C 2.035 177.378 175.328 0.025 0.000 1.082 77 H CA 1.243 57.321 56.048 0.050 0.000 1.342 77 H CB -0.928 28.935 29.762 0.168 0.000 1.389 77 H HN 0.233 nan 8.280 nan 0.000 0.511 78 A N 2.589 125.202 122.820 -0.345 0.000 1.873 78 A HA -0.241 4.081 4.320 0.003 0.000 0.218 78 A C 2.610 180.185 177.584 -0.014 0.000 1.193 78 A CA 2.087 54.062 52.037 -0.102 0.000 0.629 78 A CB -0.716 18.233 19.000 -0.087 0.000 0.826 78 A HN 0.328 nan 8.150 nan 0.000 0.447 79 R N 0.469 120.933 120.500 -0.060 0.000 2.094 79 R HA -0.136 4.206 4.340 0.003 0.000 0.239 79 R C 0.314 176.603 176.300 -0.018 0.000 1.137 79 R CA 1.510 57.587 56.100 -0.038 0.000 0.943 79 R CB -1.057 29.201 30.300 -0.071 0.000 0.850 79 R HN 0.576 nan 8.270 nan 0.000 0.433 83 T N -0.514 114.060 114.554 0.033 0.000 2.821 83 T HA -0.006 4.346 4.350 0.003 0.000 0.267 83 T C 0.555 175.274 174.700 0.032 0.000 1.046 83 T CA 1.493 63.608 62.100 0.026 0.000 1.139 83 T CB 0.369 69.247 68.868 0.016 0.000 0.871 83 T HN -0.023 nan 8.240 nan 0.000 0.454 84 D N -0.306 120.118 120.400 0.040 0.000 2.738 84 D HA 0.495 5.137 4.640 0.003 0.000 0.218 84 D C 0.124 176.456 176.300 0.053 0.000 1.345 84 D CA -0.196 53.830 54.000 0.043 0.000 0.943 84 D CB 1.564 42.387 40.800 0.039 0.000 1.514 84 D HN 0.124 nan 8.370 nan 0.000 0.585 85 A N 4.044 126.898 122.820 0.057 0.000 2.238 85 A HA 0.096 4.417 4.320 0.003 0.000 0.208 85 A C 0.988 178.613 177.584 0.067 0.000 1.177 85 A CA 0.142 52.221 52.037 0.070 0.000 0.804 85 A CB -0.026 19.019 19.000 0.076 0.000 0.823 85 A HN 0.442 nan 8.150 nan 0.000 0.482 86 R N 0.687 121.221 120.500 0.056 0.000 2.421 86 R HA 0.400 4.742 4.340 0.003 0.000 0.305 86 R C -0.250 176.082 176.300 0.053 0.000 1.039 86 R CA 0.366 56.498 56.100 0.052 0.000 1.003 86 R CB -0.055 30.270 30.300 0.042 0.000 0.959 86 R HN 0.654 nan 8.270 nan 0.000 0.427 87 I N -2.198 118.406 120.570 0.055 0.000 3.174 87 I HA 0.635 4.807 4.170 0.003 0.000 0.313 87 I C -0.729 175.406 176.117 0.030 0.000 1.155 87 I CA -0.906 60.420 61.300 0.044 0.000 0.977 87 I CB 2.561 40.596 38.000 0.058 0.000 1.248 87 I HN 0.332 nan 8.210 nan 0.000 0.453 88 S N 2.037 117.740 115.700 0.004 0.000 2.541 88 S HA 0.837 5.308 4.470 0.003 0.000 0.280 88 S C -0.985 173.592 174.600 -0.038 0.000 1.112 88 S CA -0.462 57.736 58.200 -0.003 0.000 0.925 88 S CB 1.810 65.009 63.200 -0.000 0.000 1.067 88 S HN 1.069 nan 8.310 nan 0.000 0.479 89 V N 1.569 121.466 119.914 -0.029 0.000 2.823 89 V HA 0.867 4.988 4.120 0.003 0.000 0.312 89 V C -0.604 175.485 176.094 -0.009 0.000 1.072 89 V CA -0.499 61.769 62.300 -0.053 0.000 0.937 89 V CB 1.595 33.372 31.823 -0.077 0.000 1.013 89 V HN 0.760 nan 8.190 nan 0.000 0.430 90 T N 5.503 120.064 114.554 0.011 0.000 2.809 90 T HA 0.722 5.074 4.350 0.003 0.000 0.284 90 T C -0.739 174.012 174.700 0.086 0.000 0.992 90 T CA -0.203 61.926 62.100 0.048 0.000 0.957 90 T CB 1.130 70.042 68.868 0.073 0.000 0.942 90 T HN 0.580 nan 8.240 nan 0.000 0.439 91 L N 3.073 124.312 121.223 0.027 0.000 2.309 91 L HA 0.868 5.210 4.340 0.003 0.000 0.282 91 L C 0.125 176.887 176.870 -0.179 0.000 1.036 91 L CA -0.201 54.637 54.840 -0.003 0.000 0.806 91 L CB 1.312 43.375 42.059 0.006 0.000 1.220 91 L HN 0.859 nan 8.230 nan 0.000 0.429 92 A N 3.760 126.314 122.820 -0.444 0.000 2.594 92 A HA 0.793 5.115 4.320 0.003 0.000 0.295 92 A C -2.666 174.579 177.584 -0.565 0.000 1.071 92 A CA -1.169 50.449 52.037 -0.699 0.000 0.685 92 A CB 1.658 19.904 19.000 -1.256 0.000 1.285 92 A HN 0.459 nan 8.150 nan 0.000 0.405 93 P HA 0.139 nan 4.420 nan 0.000 0.235 93 P C 0.170 177.410 177.300 -0.099 0.000 1.765 93 P CA 0.171 63.198 63.100 -0.121 0.000 1.034 93 P CB -0.590 31.081 31.700 -0.047 0.000 1.984 94 F N 1.298 121.262 119.950 0.024 0.000 2.202 94 F HA -0.073 4.456 4.527 0.002 0.000 0.301 94 F C 2.610 178.419 175.800 0.015 0.000 1.082 94 F CA 1.875 59.882 58.000 0.013 0.000 1.313 94 F CB -1.366 37.635 39.000 0.001 0.000 1.024 94 F HN 0.195 nan 8.300 nan 0.000 0.495 95 G N -0.249 108.672 108.800 0.201 0.000 2.470 95 G HA2 -0.234 3.728 3.960 0.003 0.000 0.220 95 G HA3 -0.234 3.728 3.960 0.003 0.000 0.220 95 G C 1.725 176.679 174.900 0.090 0.000 1.121 95 G CA 1.085 46.259 45.100 0.123 0.000 0.766 95 G HN 0.432 nan 8.290 nan 0.000 0.553 96 K N 0.123 120.570 120.400 0.077 0.000 2.458 96 K HA 0.542 4.863 4.320 0.003 0.000 0.194 96 K C 1.162 177.791 176.600 0.049 0.000 1.024 96 K CA 1.142 57.461 56.287 0.053 0.000 1.108 96 K CB -0.592 31.931 32.500 0.038 0.000 0.846 96 K HN 1.512 nan 8.250 nan 0.000 0.518 97 G N -0.333 108.506 108.800 0.065 0.000 2.318 97 G HA2 -0.031 3.930 3.960 0.003 0.000 0.367 97 G HA3 -0.031 3.930 3.960 0.003 0.000 0.367 97 G C -1.808 173.133 174.900 0.068 0.000 1.260 97 G CA -0.385 44.749 45.100 0.056 0.000 1.055 97 G HN 0.224 nan 8.290 nan 0.000 0.484 98 D N 0.865 121.295 120.400 0.051 0.000 2.443 98 D HA 0.466 5.107 4.640 0.003 0.000 0.239 98 D C 1.643 177.981 176.300 0.064 0.000 1.136 98 D CA 0.765 54.799 54.000 0.056 0.000 0.879 98 D CB 1.383 42.204 40.800 0.035 0.000 1.195 98 D HN 0.870 nan 8.370 nan 0.000 0.443 99 A N 3.297 126.175 122.820 0.097 0.000 1.917 99 A HA -0.179 4.142 4.320 0.003 0.000 0.219 99 A C 2.144 179.754 177.584 0.042 0.000 1.182 99 A CA 1.140 53.242 52.037 0.108 0.000 0.633 99 A CB -0.508 18.593 19.000 0.169 0.000 0.819 99 A HN 0.666 nan 8.150 nan 0.000 0.448 100 L N 0.192 121.433 121.223 0.030 0.000 2.551 100 L HA -0.072 4.270 4.340 0.003 0.000 0.228 100 L C 2.462 179.330 176.870 -0.003 0.000 1.153 100 L CA 1.352 56.198 54.840 0.009 0.000 0.851 100 L CB -0.574 41.489 42.059 0.007 0.000 0.959 100 L HN 0.692 nan 8.230 nan 0.000 0.451 101 T N -3.265 111.290 114.554 0.002 0.000 3.057 101 T HA 0.181 4.533 4.350 0.003 0.000 0.254 101 T C 0.756 175.450 174.700 -0.010 0.000 1.094 101 T CA -0.087 62.011 62.100 -0.004 0.000 1.088 101 T CB -0.025 68.846 68.868 0.005 0.000 0.934 101 T HN 0.049 nan 8.240 nan 0.000 0.497 102 L N 2.468 123.678 121.223 -0.021 0.000 2.379 102 L HA 0.495 4.837 4.340 0.003 0.000 0.269 102 L C -2.270 174.577 176.870 -0.038 0.000 1.084 102 L CA -2.872 51.942 54.840 -0.043 0.000 0.802 102 L CB 0.747 42.743 42.059 -0.105 0.000 1.175 102 L HN -0.068 nan 8.230 nan 0.000 0.448 103 P HA 0.191 nan 4.420 nan 0.000 0.271 103 P C -1.167 176.106 177.300 -0.045 0.000 1.216 103 P CA -0.328 62.783 63.100 0.019 0.000 0.776 103 P CB 0.803 32.548 31.700 0.075 0.000 0.881 104 R N 1.925 122.412 120.500 -0.023 0.000 2.483 104 R HA 0.473 4.815 4.340 0.003 0.000 0.303 104 R C -0.836 175.460 176.300 -0.008 0.000 0.987 104 R CA -0.766 55.300 56.100 -0.056 0.000 0.881 104 R CB 1.261 31.534 30.300 -0.045 0.000 1.177 104 R HN 0.370 nan 8.270 nan 0.000 0.451 105 L N 2.215 123.428 121.223 -0.015 0.000 2.265 105 L HA 0.511 4.853 4.340 0.003 0.000 0.289 105 L C -0.836 176.043 176.870 0.015 0.000 1.033 105 L CA 0.354 55.203 54.840 0.014 0.000 0.814 105 L CB 1.717 43.788 42.059 0.019 0.000 1.203 105 L HN 0.551 nan 8.230 nan 0.000 0.423 106 T N 6.774 121.343 114.554 0.023 0.000 2.767 106 T HA 0.574 4.925 4.350 0.003 0.000 0.284 106 T C -0.323 174.393 174.700 0.027 0.000 0.973 106 T CA -0.209 61.904 62.100 0.023 0.000 0.996 106 T CB 0.603 69.483 68.868 0.020 0.000 0.927 106 T HN 0.443 nan 8.240 nan 0.000 0.456 107 L N 3.585 124.825 121.223 0.028 0.000 2.325 107 L HA 0.647 4.989 4.340 0.003 0.000 0.281 107 L C -0.566 176.325 176.870 0.035 0.000 1.004 107 L CA -1.119 53.743 54.840 0.036 0.000 0.823 107 L CB 1.692 43.778 42.059 0.046 0.000 1.236 107 L HN 0.311 nan 8.230 nan 0.000 0.415 108 V N 2.338 122.274 119.914 0.037 0.000 2.435 108 V HA 0.946 5.067 4.120 0.003 0.000 0.290 108 V C 0.481 176.602 176.094 0.046 0.000 1.030 108 V CA -0.025 62.297 62.300 0.036 0.000 0.881 108 V CB 1.262 33.102 31.823 0.029 0.000 0.983 108 V HN 1.015 nan 8.190 nan 0.000 0.445 109 G N 4.833 113.665 108.800 0.053 0.000 2.485 109 G HA2 0.396 4.358 3.960 0.003 0.000 0.182 109 G HA3 0.396 4.358 3.960 0.003 0.000 0.182 109 G C -1.348 173.594 174.900 0.069 0.000 1.172 109 G CA -0.873 44.263 45.100 0.060 0.000 0.996 109 G HN 0.495 nan 8.290 nan 0.000 0.496 110 R N -0.119 120.428 120.500 0.079 0.000 2.637 110 R HA 0.679 5.020 4.340 0.003 0.000 0.291 110 R C -0.362 176.008 176.300 0.116 0.000 0.963 110 R CA -0.388 55.764 56.100 0.086 0.000 0.901 110 R CB 2.155 32.496 30.300 0.068 0.000 1.160 110 R HN 0.694 nan 8.270 nan 0.000 0.457 111 A N 2.881 125.780 122.820 0.132 0.000 2.415 111 A HA 0.161 4.482 4.320 0.003 0.000 0.309 111 A C -0.729 176.955 177.584 0.166 0.000 1.356 111 A CA -0.400 51.736 52.037 0.166 0.000 0.998 111 A CB -0.027 19.055 19.000 0.138 0.000 1.145 111 A HN 0.559 nan 8.150 nan 0.000 0.545 112 D N 1.800 122.274 120.400 0.123 0.000 2.249 112 D HA 0.255 4.897 4.640 0.003 0.000 0.246 112 D C 0.309 176.629 176.300 0.033 0.000 1.114 112 D CA -0.131 53.912 54.000 0.071 0.000 0.854 112 D CB 1.119 41.938 40.800 0.032 0.000 1.132 112 D HN 0.485 nan 8.370 nan 0.000 0.461 113 R N 2.292 122.784 120.500 -0.015 0.000 2.449 113 R HA 0.162 4.504 4.340 0.003 0.000 0.296 113 R C 0.000 176.187 176.300 -0.189 0.000 1.047 113 R CA -0.107 55.877 56.100 -0.193 0.000 1.018 113 R CB 0.058 30.240 30.300 -0.197 0.000 0.962 113 R HN 0.427 nan 8.270 nan 0.000 0.428 114 I N 4.178 124.589 120.570 -0.265 0.000 2.587 114 I HA 0.075 4.247 4.170 0.003 0.000 0.284 114 I C 1.306 177.307 176.117 -0.194 0.000 1.134 114 I CA 0.248 61.413 61.300 -0.225 0.000 1.410 114 I CB 0.793 38.620 38.000 -0.288 0.000 1.392 114 I HN 0.731 nan 8.210 nan 0.000 0.545 115 G N 7.217 115.934 108.800 -0.139 0.000 2.554 115 G HA2 0.103 4.064 3.960 0.003 0.000 0.238 115 G HA3 0.103 4.064 3.960 0.003 0.000 0.238 115 G C -1.528 173.309 174.900 -0.106 0.000 1.259 115 G CA -0.831 44.203 45.100 -0.109 0.000 0.843 115 G HN 0.451 nan 8.290 nan 0.000 0.582 116 P HA -0.166 nan 4.420 nan 0.000 0.217 116 P C 1.186 178.449 177.300 -0.062 0.000 1.158 116 P CA 1.476 64.535 63.100 -0.069 0.000 0.887 116 P CB 0.193 31.861 31.700 -0.053 0.000 0.792 117 D N -0.662 119.703 120.400 -0.059 0.000 2.218 117 D HA -0.144 4.497 4.640 0.003 0.000 0.204 117 D C 1.585 177.849 176.300 -0.060 0.000 0.976 117 D CA 1.041 55.011 54.000 -0.051 0.000 0.853 117 D CB -0.466 40.307 40.800 -0.045 0.000 0.939 117 D HN 0.435 nan 8.370 nan 0.000 0.481 118 E N 0.118 120.268 120.200 -0.083 0.000 2.474 118 E HA -0.009 4.342 4.350 0.003 0.000 0.194 118 E C 2.188 178.717 176.600 -0.118 0.000 1.041 118 E CA -0.053 56.283 56.400 -0.106 0.000 0.874 118 E CB 0.499 30.117 29.700 -0.137 0.000 0.914 118 E HN 0.211 nan 8.360 nan 0.000 0.498 119 V N 0.048 119.905 119.914 -0.094 0.000 2.343 119 V HA -0.109 4.012 4.120 0.003 0.000 0.247 119 V C -0.854 175.233 176.094 -0.011 0.000 1.051 119 V CA 1.265 63.524 62.300 -0.068 0.000 1.036 119 V CB -1.460 30.335 31.823 -0.047 0.000 0.654 119 V HN 0.054 nan 8.190 nan 0.000 0.451 120 P HA -0.179 nan 4.420 nan 0.000 0.216 120 P C 2.067 179.376 177.300 0.014 0.000 1.157 120 P CA 1.885 64.991 63.100 0.010 0.000 0.880 120 P CB -0.231 31.467 31.700 -0.003 0.000 0.791 121 L N -0.501 120.709 121.223 -0.021 0.000 2.046 121 L HA -0.095 4.246 4.340 0.003 0.000 0.208 121 L C 2.231 179.083 176.870 -0.030 0.000 1.077 121 L CA 2.133 56.956 54.840 -0.029 0.000 0.747 121 L CB -1.567 40.454 42.059 -0.064 0.000 0.896 121 L HN -0.115 nan 8.230 nan 0.000 0.432 122 A N -0.567 122.191 122.820 -0.102 0.000 1.930 122 A HA -0.131 4.190 4.320 0.003 0.000 0.217 122 A C 2.151 179.878 177.584 0.240 0.000 1.175 122 A CA 1.589 53.511 52.037 -0.192 0.000 0.627 122 A CB -0.681 18.054 19.000 -0.442 0.000 0.815 122 A HN 0.414 nan 8.150 nan 0.000 0.443 123 I N 0.107 120.828 120.570 0.252 0.000 2.127 123 I HA -0.261 3.911 4.170 0.003 0.000 0.241 123 I C 2.945 179.229 176.117 0.280 0.000 1.075 123 I CA 1.590 63.083 61.300 0.320 0.000 1.334 123 I CB -1.582 36.520 38.000 0.170 0.000 1.040 123 I HN 0.368 nan 8.210 nan 0.000 0.405 124 A N 0.541 123.469 122.820 0.179 0.000 1.898 124 A HA -0.197 4.125 4.320 0.003 0.000 0.216 124 A C 2.465 180.166 177.584 0.195 0.000 1.181 124 A CA 1.323 53.447 52.037 0.144 0.000 0.620 124 A CB -0.570 18.480 19.000 0.084 0.000 0.819 124 A HN 0.323 nan 8.150 nan 0.000 0.442 125 R N -2.276 118.372 120.500 0.246 0.000 2.091 125 R HA -0.166 4.176 4.340 0.003 0.000 0.238 125 R C 2.136 178.694 176.300 0.431 0.000 1.136 125 R CA 1.827 58.116 56.100 0.316 0.000 0.959 125 R CB -0.488 30.029 30.300 0.361 0.000 0.856 125 R HN 0.703 nan 8.270 nan 0.000 0.437 126 Y N 0.900 121.487 120.300 0.478 0.000 2.163 126 Y HA -0.185 4.367 4.550 0.003 0.000 0.288 126 Y C 2.072 178.135 175.900 0.272 0.000 1.136 126 Y CA 1.226 59.604 58.100 0.463 0.000 1.147 126 Y CB 0.014 38.880 38.460 0.678 0.000 0.987 126 Y HN -0.080 nan 8.280 nan 0.000 0.509 127 I N 0.556 121.349 120.570 0.371 0.000 2.248 127 I HA -0.348 3.824 4.170 0.003 0.000 0.248 127 I C 2.623 178.755 176.117 0.025 0.000 1.107 127 I CA 1.586 62.983 61.300 0.161 0.000 1.373 127 I CB -1.937 36.130 38.000 0.111 0.000 1.055 127 I HN 0.358 nan 8.210 nan 0.000 0.418 128 A N 0.264 123.100 122.820 0.027 0.000 1.986 128 A HA -0.220 4.102 4.320 0.003 0.000 0.220 128 A C 2.493 179.977 177.584 -0.168 0.000 1.171 128 A CA 1.663 53.678 52.037 -0.037 0.000 0.640 128 A CB -0.469 18.538 19.000 0.012 0.000 0.811 128 A HN 0.399 nan 8.150 nan 0.000 0.451 129 R N -2.929 117.361 120.500 -0.350 0.000 2.206 129 R HA 0.113 4.454 4.340 0.003 0.000 0.198 129 R C -0.562 175.161 176.300 -0.962 0.000 0.986 129 R CA 0.452 56.098 56.100 -0.757 0.000 1.029 129 R CB 0.264 29.858 30.300 -1.177 0.000 0.966 129 R HN 0.553 nan 8.270 nan 0.000 0.487 130 Y N 0.356 120.562 120.300 -0.157 0.000 2.662 130 Y HA 0.280 4.832 4.550 0.003 0.000 0.358 130 Y C -1.916 173.944 175.900 -0.066 0.000 1.041 130 Y CA -2.957 55.064 58.100 -0.132 0.000 1.184 130 Y CB 1.178 39.484 38.460 -0.256 0.000 1.114 130 Y HN -0.046 nan 8.280 nan 0.000 0.650 131 P HA -0.149 nan 4.420 nan 0.000 0.222 131 P C 0.985 178.284 177.300 -0.002 0.000 1.147 131 P CA 1.282 64.380 63.100 -0.002 0.000 0.790 131 P CB 0.564 32.251 31.700 -0.023 0.000 0.780 132 K N -0.142 120.286 120.400 0.046 0.000 2.365 132 K HA 0.058 4.379 4.320 0.003 0.000 0.199 132 K C 2.089 178.571 176.600 -0.195 0.000 1.045 132 K CA 0.785 57.095 56.287 0.039 0.000 0.962 132 K CB -0.329 32.279 32.500 0.181 0.000 0.759 132 K HN 0.022 nan 8.250 nan 0.000 0.469 133 A N 1.695 124.304 122.820 -0.351 0.000 2.070 133 A HA -0.182 4.140 4.320 0.003 0.000 0.220 133 A C 1.619 178.839 177.584 -0.606 0.000 1.159 133 A CA 1.248 52.685 52.037 -1.000 0.000 0.656 133 A CB -0.249 18.594 19.000 -0.261 0.000 0.800 133 A HN 0.223 nan 8.150 nan 0.000 0.453 134 K N -0.755 119.480 120.400 -0.276 0.000 2.218 134 K HA -0.125 4.197 4.320 0.003 0.000 0.205 134 K C 1.699 178.198 176.600 -0.169 0.000 1.046 134 K CA 1.146 57.334 56.287 -0.164 0.000 0.933 134 K CB -0.178 32.273 32.500 -0.083 0.000 0.728 134 K HN 0.469 nan 8.250 nan 0.000 0.454 135 L N -0.002 121.099 121.223 -0.204 0.000 2.265 135 L HA -0.043 4.299 4.340 0.003 0.000 0.195 135 L C 2.179 178.998 176.870 -0.084 0.000 1.083 135 L CA 1.264 56.045 54.840 -0.098 0.000 0.798 135 L CB -0.604 41.450 42.059 -0.009 0.000 0.989 135 L HN 0.193 nan 8.230 nan 0.000 0.472 136 Y N -0.745 119.541 120.300 -0.024 0.000 2.509 136 Y HA 0.055 4.606 4.550 0.002 0.000 0.293 136 Y C 2.111 177.954 175.900 -0.095 0.000 1.133 136 Y CA 0.439 58.516 58.100 -0.039 0.000 1.283 136 Y CB -1.231 37.219 38.460 -0.016 0.000 1.001 136 Y HN 0.052 nan 8.280 nan 0.000 0.555 137 L N -0.449 120.606 121.223 -0.279 0.000 2.240 137 L HA -0.051 4.290 4.340 0.003 0.000 0.211 137 L C 1.951 178.737 176.870 -0.140 0.000 1.106 137 L CA 0.953 55.617 54.840 -0.293 0.000 0.793 137 L CB -0.438 41.304 42.059 -0.527 0.000 0.927 137 L HN 0.127 nan 8.230 nan 0.000 0.446 138 S N 0.080 115.716 115.700 -0.107 0.000 2.660 138 S HA 0.169 4.641 4.470 0.003 0.000 0.223 138 S C 0.710 175.300 174.600 -0.016 0.000 0.963 138 S CA 0.207 58.375 58.200 -0.053 0.000 0.932 138 S CB -0.287 62.885 63.200 -0.048 0.000 0.775 138 S HN 0.145 nan 8.310 nan 0.000 0.531 139 L N 1.826 123.050 121.223 0.002 0.000 2.379 139 L HA 0.386 4.728 4.340 0.003 0.000 0.269 139 L C -2.191 174.693 176.870 0.023 0.000 1.084 139 L CA -2.573 52.282 54.840 0.025 0.000 0.802 139 L CB 0.283 42.376 42.059 0.056 0.000 1.175 139 L HN -0.103 nan 8.230 nan 0.000 0.448 140 P HA -0.115 nan 4.420 nan 0.000 0.268 140 P C -0.135 177.181 177.300 0.027 0.000 1.189 140 P CA 0.377 63.488 63.100 0.019 0.000 0.771 140 P CB 0.244 31.953 31.700 0.015 0.000 0.822 141 D N -0.021 120.392 120.400 0.023 0.000 2.811 141 D HA -0.157 4.485 4.640 0.003 0.000 0.231 141 D C -0.433 175.897 176.300 0.050 0.000 1.157 141 D CA 1.320 55.335 54.000 0.026 0.000 0.716 141 D CB -1.340 39.472 40.800 0.019 0.000 1.077 141 D HN 0.520 nan 8.370 nan 0.000 0.428 142 T N -1.136 113.458 114.554 0.067 0.000 2.902 142 T HA 0.317 4.668 4.350 0.003 0.000 0.301 142 T C 0.516 175.297 174.700 0.135 0.000 1.012 142 T CA -0.117 62.064 62.100 0.134 0.000 1.151 142 T CB 0.977 69.913 68.868 0.114 0.000 0.946 142 T HN 0.240 nan 8.240 nan 0.000 0.542 143 R N 2.120 122.716 120.500 0.160 0.000 2.562 143 R HA 0.611 4.952 4.340 0.003 0.000 0.298 143 R C -1.233 174.910 176.300 -0.263 0.000 0.961 143 R CA -1.141 54.905 56.100 -0.090 0.000 0.881 143 R CB 1.641 31.866 30.300 -0.125 0.000 1.159 143 R HN 0.426 nan 8.270 nan 0.000 0.450 144 L N 3.704 124.539 121.223 -0.647 0.000 2.362 144 L HA 0.508 4.849 4.340 0.003 0.000 0.275 144 L C -1.504 174.858 176.870 -0.847 0.000 0.998 144 L CA -0.931 53.416 54.840 -0.823 0.000 0.820 144 L CB 1.203 42.815 42.059 -0.745 0.000 1.270 144 L HN 0.545 nan 8.230 nan 0.000 0.415 145 Y N 3.281 123.223 120.300 -0.596 0.000 2.512 145 Y HA 0.701 5.252 4.550 0.002 0.000 0.348 145 Y C -0.080 175.513 175.900 -0.511 0.000 0.990 145 Y CA -1.010 56.736 58.100 -0.590 0.000 1.033 145 Y CB 1.817 39.724 38.460 -0.921 0.000 1.259 145 Y HN 0.538 nan 8.280 nan 0.000 0.461 146 R N 1.442 121.887 120.500 -0.092 0.000 2.778 146 R HA 0.740 5.082 4.340 0.003 0.000 0.277 146 R C -1.701 174.661 176.300 0.104 0.000 0.977 146 R CA -1.108 55.014 56.100 0.035 0.000 0.950 146 R CB 1.650 31.986 30.300 0.061 0.000 1.165 146 R HN 0.592 nan 8.270 nan 0.000 0.474 147 L N 1.976 123.321 121.223 0.205 0.000 2.361 147 L HA 0.276 4.618 4.340 0.003 0.000 0.278 147 L C -0.125 176.825 176.870 0.133 0.000 1.113 147 L CA 0.107 55.075 54.840 0.214 0.000 0.849 147 L CB 0.598 42.803 42.059 0.244 0.000 1.155 147 L HN 0.672 nan 8.230 nan 0.000 0.452 148 R N 3.780 124.345 120.500 0.109 0.000 2.235 148 R HA 0.266 4.608 4.340 0.003 0.000 0.338 148 R C -0.695 175.651 176.300 0.076 0.000 1.087 148 R CA -0.300 55.848 56.100 0.079 0.000 0.948 148 R CB 0.182 30.520 30.300 0.064 0.000 1.099 148 R HN 0.763 nan 8.270 nan 0.000 0.483 149 T N 3.657 118.255 114.554 0.073 0.000 2.814 149 T HA 0.084 4.436 4.350 0.003 0.000 0.297 149 T C 0.750 175.482 174.700 0.053 0.000 0.956 149 T CA -0.013 62.126 62.100 0.065 0.000 1.123 149 T CB 1.139 70.046 68.868 0.064 0.000 0.902 149 T HN 0.601 nan 8.240 nan 0.000 0.528 150 E N 1.248 121.476 120.200 0.048 0.000 2.485 150 E HA 0.285 4.636 4.350 0.003 0.000 0.213 150 E C 0.861 177.482 176.600 0.035 0.000 0.923 150 E CA -0.404 56.020 56.400 0.040 0.000 1.054 150 E CB 0.996 30.719 29.700 0.037 0.000 1.077 150 E HN 0.720 nan 8.360 nan 0.000 0.509 151 G N 0.602 109.424 108.800 0.037 0.000 2.742 151 G HA2 0.492 4.454 3.960 0.003 0.000 0.296 151 G HA3 0.492 4.454 3.960 0.003 0.000 0.296 151 G C -1.479 173.442 174.900 0.034 0.000 1.436 151 G CA -0.416 44.703 45.100 0.032 0.000 0.928 151 G HN -0.046 nan 8.290 nan 0.000 0.520 152 V N 0.528 120.462 119.914 0.033 0.000 2.760 152 V HA 0.704 4.826 4.120 0.003 0.000 0.309 152 V C -0.710 175.405 176.094 0.035 0.000 1.077 152 V CA -0.755 61.566 62.300 0.036 0.000 0.910 152 V CB 1.936 33.782 31.823 0.038 0.000 1.008 152 V HN 0.809 nan 8.190 nan 0.000 0.424 153 Q N 2.817 122.638 119.800 0.036 0.000 2.323 153 Q HA 0.728 5.070 4.340 0.003 0.000 0.271 153 Q C -1.581 174.449 176.000 0.050 0.000 1.048 153 Q CA -0.308 55.519 55.803 0.040 0.000 0.792 153 Q CB 2.088 30.844 28.738 0.030 0.000 1.280 153 Q HN 0.748 nan 8.270 nan 0.000 0.441 154 I N 2.931 123.545 120.570 0.073 0.000 2.530 154 I HA 0.639 4.810 4.170 0.003 0.000 0.297 154 I C -1.484 174.710 176.117 0.128 0.000 1.011 154 I CA -0.231 61.132 61.300 0.106 0.000 1.107 154 I CB 1.616 39.695 38.000 0.132 0.000 1.285 154 I HN 0.679 nan 8.210 nan 0.000 0.436 155 N N 4.163 122.929 118.700 0.110 0.000 2.308 155 N HA 0.590 5.332 4.740 0.003 0.000 0.283 155 N C -0.585 174.933 175.510 0.012 0.000 1.105 155 N CA 0.426 53.498 53.050 0.037 0.000 0.840 155 N CB 2.350 40.845 38.487 0.013 0.000 1.633 155 N HN 1.041 nan 8.380 nan 0.000 0.476 164 N N 1.765 120.494 118.700 0.048 0.000 2.918 164 N HA 0.537 5.278 4.740 0.003 0.000 0.270 164 N C -1.394 174.133 175.510 0.027 0.000 1.536 164 N CA -0.134 52.936 53.050 0.033 0.000 0.877 164 N CB 0.026 38.529 38.487 0.026 0.000 1.190 164 N HN 0.586 nan 8.380 nan 0.000 0.492 165 I N -0.135 120.453 120.570 0.030 0.000 2.440 165 I HA 0.250 4.421 4.170 0.003 0.000 0.294 165 I C 0.992 177.125 176.117 0.027 0.000 0.995 165 I CA -0.442 60.872 61.300 0.024 0.000 1.306 165 I CB 1.739 39.754 38.000 0.025 0.000 1.407 165 I HN 0.037 nan 8.210 nan 0.000 0.501 166 T N 4.989 119.559 114.554 0.026 0.000 2.945 166 T HA 0.357 4.708 4.350 0.003 0.000 0.286 166 T C -1.883 172.838 174.700 0.035 0.000 1.025 166 T CA -2.138 59.980 62.100 0.029 0.000 1.039 166 T CB 1.730 70.614 68.868 0.026 0.000 1.068 166 T HN 0.269 nan 8.240 nan 0.000 0.497 167 P HA -0.113 nan 4.420 nan 0.000 0.216 167 P C 1.246 178.574 177.300 0.048 0.000 1.154 167 P CA 1.604 64.731 63.100 0.044 0.000 0.865 167 P CB -0.027 31.699 31.700 0.042 0.000 0.789 168 A N -0.390 122.455 122.820 0.042 0.000 1.978 168 A HA -0.236 4.085 4.320 0.003 0.000 0.220 168 A C 1.997 179.610 177.584 0.049 0.000 1.170 168 A CA 2.062 54.126 52.037 0.044 0.000 0.636 168 A CB -1.390 17.631 19.000 0.036 0.000 0.810 168 A HN 0.109 nan 8.150 nan 0.000 0.448 169 D N -0.089 120.337 120.400 0.043 0.000 2.218 169 D HA -0.086 4.556 4.640 0.003 0.000 0.204 169 D C 1.806 178.143 176.300 0.062 0.000 0.976 169 D CA 0.899 54.923 54.000 0.040 0.000 0.853 169 D CB -0.158 40.656 40.800 0.024 0.000 0.939 169 D HN 0.494 nan 8.370 nan 0.000 0.481 170 L N -0.241 121.025 121.223 0.073 0.000 2.270 170 L HA 0.066 4.408 4.340 0.003 0.000 0.210 170 L C 1.317 178.268 176.870 0.134 0.000 1.104 170 L CA 0.217 55.119 54.840 0.104 0.000 0.804 170 L CB 0.017 42.129 42.059 0.088 0.000 0.937 170 L HN -0.180 nan 8.230 nan 0.000 0.450 171 R N 0.376 120.940 120.500 0.108 0.000 2.594 171 R HA 0.146 4.488 4.340 0.003 0.000 0.272 171 R C -0.274 176.105 176.300 0.131 0.000 1.074 171 R CA 0.051 56.219 56.100 0.112 0.000 1.105 171 R CB 0.780 31.129 30.300 0.082 0.000 1.008 171 R HN -0.055 nan 8.270 nan 0.000 0.472 172 T N 1.978 116.616 114.554 0.140 0.000 2.743 172 T HA 0.016 4.368 4.350 0.003 0.000 0.293 172 T C -0.340 174.415 174.700 0.091 0.000 0.945 172 T CA -0.488 61.688 62.100 0.127 0.000 1.030 172 T CB 0.871 69.815 68.868 0.126 0.000 0.912 172 T HN 0.360 nan 8.240 nan 0.000 0.483 173 D N 2.880 123.330 120.400 0.083 0.000 2.343 173 D HA 0.126 4.767 4.640 0.003 0.000 0.255 173 D C 0.759 177.094 176.300 0.058 0.000 1.187 173 D CA -0.316 53.723 54.000 0.064 0.000 0.875 173 D CB 0.671 41.506 40.800 0.060 0.000 1.136 173 D HN 0.437 nan 8.370 nan 0.000 0.469 174 L N 1.932 123.183 121.223 0.047 0.000 2.554 174 L HA 0.113 4.455 4.340 0.003 0.000 0.225 174 L C 0.888 177.776 176.870 0.030 0.000 1.104 174 L CA -0.114 54.749 54.840 0.038 0.000 0.866 174 L CB -0.065 42.012 42.059 0.030 0.000 1.047 174 L HN 0.181 nan 8.230 nan 0.000 0.468 175 S N 0.657 116.375 115.700 0.030 0.000 2.552 175 S HA 0.292 4.764 4.470 0.003 0.000 0.289 175 S C 1.299 175.914 174.600 0.025 0.000 1.304 175 S CA 0.616 58.831 58.200 0.024 0.000 1.063 175 S CB 0.933 64.147 63.200 0.024 0.000 0.848 175 S HN 0.584 nan 8.310 nan 0.000 0.499 176 G N 1.896 110.707 108.800 0.019 0.000 2.253 176 G HA2 -0.239 3.723 3.960 0.003 0.000 0.251 176 G HA3 -0.239 3.723 3.960 0.003 0.000 0.251 176 G C 0.531 175.442 174.900 0.018 0.000 0.998 176 G CA 0.141 45.252 45.100 0.019 0.000 0.621 176 G HN 1.263 nan 8.290 nan 0.000 0.524 177 A N 0.608 123.440 122.820 0.020 0.000 2.500 177 A HA 0.545 4.867 4.320 0.003 0.000 0.267 177 A C 1.813 179.400 177.584 0.005 0.000 1.290 177 A CA 1.165 53.212 52.037 0.017 0.000 0.928 177 A CB -0.092 18.925 19.000 0.028 0.000 1.066 177 A HN 0.524 nan 8.150 nan 0.000 0.516 178 E N 1.113 121.315 120.200 0.004 0.000 2.130 178 E HA -0.308 4.043 4.350 0.003 0.000 0.196 178 E C 1.509 178.104 176.600 -0.009 0.000 0.998 178 E CA 1.606 58.005 56.400 -0.002 0.000 0.806 178 E CB -0.565 29.135 29.700 -0.001 0.000 0.738 178 E HN 0.879 nan 8.360 nan 0.000 0.459 179 E N 1.163 121.359 120.200 -0.007 0.000 2.058 179 E HA -0.164 4.187 4.350 0.003 0.000 0.194 179 E C 1.278 177.863 176.600 -0.024 0.000 0.997 179 E CA 0.380 56.773 56.400 -0.011 0.000 0.801 179 E CB -0.164 29.533 29.700 -0.004 0.000 0.746 179 E HN 0.160 nan 8.360 nan 0.000 0.450 183 A N -0.037 122.751 122.820 -0.053 0.000 2.390 183 A HA 0.685 5.006 4.320 0.003 0.000 0.232 183 A C 1.903 179.430 177.584 -0.095 0.000 1.233 183 A CA 1.437 53.438 52.037 -0.061 0.000 0.907 183 A CB -0.398 18.569 19.000 -0.056 0.000 0.967 183 A HN 1.395 nan 8.150 nan 0.000 0.512 184 A N 0.242 122.995 122.820 -0.112 0.000 1.933 184 A HA -0.113 4.209 4.320 0.003 0.000 0.218 184 A C 1.889 179.418 177.584 -0.091 0.000 1.175 184 A CA 2.008 53.956 52.037 -0.150 0.000 0.628 184 A CB -0.281 18.644 19.000 -0.124 0.000 0.814 184 A HN 0.402 nan 8.150 nan 0.000 0.444 185 E N 0.433 120.602 120.200 -0.052 0.000 2.072 185 E HA -0.114 4.238 4.350 0.003 0.000 0.191 185 E C 2.414 179.006 176.600 -0.015 0.000 0.985 185 E CA 1.625 58.010 56.400 -0.025 0.000 0.801 185 E CB -0.263 29.429 29.700 -0.014 0.000 0.750 185 E HN 0.706 nan 8.360 nan 0.000 0.452 186 S N -0.006 115.684 115.700 -0.017 0.000 2.414 186 S HA -0.045 4.427 4.470 0.003 0.000 0.227 186 S C 1.704 176.309 174.600 0.008 0.000 1.022 186 S CA 0.542 58.741 58.200 -0.002 0.000 0.958 186 S CB -0.170 63.029 63.200 -0.001 0.000 0.797 186 S HN 0.100 nan 8.310 nan 0.000 0.493 187 E N 2.188 122.381 120.200 -0.011 0.000 2.077 187 E HA -0.016 4.336 4.350 0.003 0.000 0.193 187 E C 2.456 179.088 176.600 0.053 0.000 0.989 187 E CA 1.247 57.661 56.400 0.024 0.000 0.800 187 E CB -0.790 28.873 29.700 -0.063 0.000 0.746 187 E HN 0.653 nan 8.360 nan 0.000 0.452 188 A N 0.943 123.772 122.820 0.015 0.000 1.883 188 A HA -0.196 4.125 4.320 0.003 0.000 0.217 188 A C 2.491 180.105 177.584 0.049 0.000 1.186 188 A CA 2.359 54.420 52.037 0.040 0.000 0.624 188 A CB -1.057 17.954 19.000 0.019 0.000 0.822 188 A HN 0.268 nan 8.150 nan 0.000 0.444 189 T N -0.730 113.844 114.554 0.035 0.000 2.684 189 T HA -0.164 4.187 4.350 0.003 0.000 0.267 189 T C 2.094 176.818 174.700 0.041 0.000 1.036 189 T CA 1.379 63.499 62.100 0.034 0.000 1.148 189 T CB -0.264 68.618 68.868 0.024 0.000 0.863 189 T HN 0.439 nan 8.240 nan 0.000 0.436 190 R N 0.481 121.009 120.500 0.048 0.000 2.080 190 R HA -0.036 4.306 4.340 0.003 0.000 0.236 190 R C 2.493 178.830 176.300 0.062 0.000 1.137 190 R CA 1.361 57.494 56.100 0.053 0.000 0.943 190 R CB -0.615 29.724 30.300 0.065 0.000 0.846 190 R HN 0.389 nan 8.270 nan 0.000 0.431 191 L N 0.783 122.056 121.223 0.083 0.000 2.083 191 L HA -0.185 4.157 4.340 0.003 0.000 0.209 191 L C 2.006 178.918 176.870 0.069 0.000 1.083 191 L CA 1.008 55.900 54.840 0.087 0.000 0.752 191 L CB -0.528 41.608 42.059 0.129 0.000 0.899 191 L HN 0.211 nan 8.230 nan 0.000 0.433 192 N N 0.344 119.084 118.700 0.066 0.000 2.364 192 N HA -0.116 4.626 4.740 0.003 0.000 0.183 192 N C 1.660 177.199 175.510 0.049 0.000 1.022 192 N CA 1.288 54.374 53.050 0.060 0.000 0.883 192 N CB -0.092 38.428 38.487 0.055 0.000 0.965 192 N HN 0.304 nan 8.380 nan 0.000 0.438 193 A N 0.232 123.078 122.820 0.043 0.000 2.208 193 A HA 0.147 4.468 4.320 0.003 0.000 0.209 193 A C 0.919 178.523 177.584 0.033 0.000 1.161 193 A CA -0.052 52.006 52.037 0.035 0.000 0.782 193 A CB -0.107 18.911 19.000 0.030 0.000 0.816 193 A HN 0.143 nan 8.150 nan 0.000 0.477 194 I N 1.169 121.761 120.570 0.038 0.000 2.308 194 I HA 0.083 4.254 4.170 0.003 0.000 0.293 194 I C 0.397 176.535 176.117 0.035 0.000 1.078 194 I CA -0.392 60.927 61.300 0.032 0.000 1.292 194 I CB 0.778 38.797 38.000 0.030 0.000 1.423 194 I HN 0.152 nan 8.210 nan 0.000 0.493 195 K N 5.518 125.937 120.400 0.031 0.000 2.491 195 K HA 0.075 4.397 4.320 0.003 0.000 0.279 195 K C 1.188 177.811 176.600 0.038 0.000 1.026 195 K CA 1.200 57.507 56.287 0.034 0.000 1.070 195 K CB 0.186 32.703 32.500 0.028 0.000 0.887 195 K HN 0.909 nan 8.250 nan 0.000 0.481 196 G N 3.296 112.127 108.800 0.051 0.000 2.225 196 G HA2 -0.317 3.645 3.960 0.003 0.000 0.254 196 G HA3 -0.317 3.645 3.960 0.003 0.000 0.254 196 G C 0.815 175.744 174.900 0.048 0.000 0.988 196 G CA 0.511 45.644 45.100 0.055 0.000 0.625 196 G HN 0.723 nan 8.290 nan 0.000 0.527 197 E N 0.747 120.973 120.200 0.043 0.000 2.072 197 E HA 0.296 4.648 4.350 0.003 0.000 0.191 197 E C 2.812 179.429 176.600 0.028 0.000 0.985 197 E CA 2.158 58.575 56.400 0.029 0.000 0.801 197 E CB -0.515 29.204 29.700 0.030 0.000 0.750 197 E HN 0.886 nan 8.360 nan 0.000 0.452 198 A N -0.146 122.710 122.820 0.061 0.000 1.933 198 A HA -0.178 4.144 4.320 0.003 0.000 0.218 198 A C 2.359 179.951 177.584 0.013 0.000 1.175 198 A CA 1.865 53.944 52.037 0.070 0.000 0.628 198 A CB -0.902 18.186 19.000 0.146 0.000 0.814 198 A HN 0.304 nan 8.150 nan 0.000 0.444 199 S N -0.769 114.980 115.700 0.081 0.000 2.383 199 S HA -0.160 4.311 4.470 0.003 0.000 0.227 199 S C 2.162 176.685 174.600 -0.128 0.000 1.026 199 S CA 1.341 59.547 58.200 0.011 0.000 0.981 199 S CB -0.319 63.017 63.200 0.226 0.000 0.818 199 S HN 0.611 nan 8.310 nan 0.000 0.472 200 R N 0.379 120.844 120.500 -0.058 0.000 2.091 200 R HA -0.031 4.311 4.340 0.003 0.000 0.238 200 R C 2.294 178.524 176.300 -0.118 0.000 1.136 200 R CA 1.745 57.803 56.100 -0.070 0.000 0.959 200 R CB -0.492 29.788 30.300 -0.033 0.000 0.856 200 R HN 0.422 nan 8.270 nan 0.000 0.437 201 L N -0.295 120.851 121.223 -0.129 0.000 2.093 201 L HA -0.099 4.243 4.340 0.003 0.000 0.208 201 L C 2.656 179.366 176.870 -0.266 0.000 1.085 201 L CA 1.109 55.860 54.840 -0.147 0.000 0.755 201 L CB -0.575 41.425 42.059 -0.098 0.000 0.904 201 L HN 0.243 nan 8.230 nan 0.000 0.435 202 A N 0.318 122.859 122.820 -0.464 0.000 1.933 202 A HA -0.155 4.167 4.320 0.003 0.000 0.218 202 A C 2.386 179.653 177.584 -0.529 0.000 1.175 202 A CA 1.845 53.408 52.037 -0.790 0.000 0.628 202 A CB -0.899 16.983 19.000 -1.863 0.000 0.814 202 A HN 0.313 nan 8.150 nan 0.000 0.444 203 V N -1.967 117.727 119.914 -0.367 0.000 2.343 203 V HA -0.212 3.909 4.120 0.003 0.000 0.247 203 V C 2.270 178.283 176.094 -0.134 0.000 1.051 203 V CA 2.070 64.255 62.300 -0.192 0.000 1.036 203 V CB -1.072 30.686 31.823 -0.108 0.000 0.654 203 V HN 0.308 nan 8.190 nan 0.000 0.451 204 L N 1.152 122.300 121.223 -0.125 0.000 2.081 204 L HA -0.107 4.235 4.340 0.003 0.000 0.212 204 L C 2.840 179.665 176.870 -0.076 0.000 1.080 204 L CA 2.257 57.048 54.840 -0.081 0.000 0.754 204 L CB -0.834 41.185 42.059 -0.067 0.000 0.893 204 L HN 0.455 nan 8.230 nan 0.000 0.433 205 A N -1.255 121.488 122.820 -0.127 0.000 2.168 205 A HA 0.244 4.566 4.320 0.003 0.000 0.215 205 A C 1.798 179.343 177.584 -0.066 0.000 1.152 205 A CA 0.989 52.963 52.037 -0.104 0.000 0.716 205 A CB -0.589 18.299 19.000 -0.188 0.000 0.794 205 A HN 0.584 nan 8.150 nan 0.000 0.465 206 G N -2.826 105.927 108.800 -0.078 0.000 2.163 206 G HA2 0.177 4.138 3.960 0.003 0.000 0.213 206 G HA3 0.177 4.138 3.960 0.003 0.000 0.213 206 G C 0.366 175.242 174.900 -0.040 0.000 0.991 206 G CA 0.293 45.369 45.100 -0.040 0.000 0.653 206 G HN 1.446 nan 8.290 nan 0.000 0.518 207 A N -0.487 122.272 122.820 -0.103 0.000 2.239 207 A HA 0.864 5.186 4.320 0.003 0.000 0.303 207 A C 0.312 177.906 177.584 0.018 0.000 1.114 207 A CA -0.098 51.910 52.037 -0.048 0.000 0.871 207 A CB 0.699 19.582 19.000 -0.194 0.000 1.201 207 A HN 0.300 nan 8.150 nan 0.000 0.506 208 K N 0.103 120.611 120.400 0.179 0.000 2.130 208 K HA 0.441 4.763 4.320 0.003 0.000 0.268 208 K C 0.397 177.206 176.600 0.349 0.000 0.983 208 K CA -0.074 56.332 56.287 0.198 0.000 0.893 208 K CB 1.321 33.928 32.500 0.178 0.000 1.066 208 K HN 0.728 nan 8.250 nan 0.000 0.450 209 T N 0.781 115.475 114.554 0.232 0.000 2.854 209 T HA 0.362 4.714 4.350 0.003 0.000 0.336 209 T C 0.357 175.267 174.700 0.349 0.000 1.095 209 T CA 1.040 63.310 62.100 0.283 0.000 1.118 209 T CB 0.018 68.972 68.868 0.143 0.000 1.025 209 T HN 0.752 nan 8.240 nan 0.000 0.549 210 G N 2.638 111.642 108.800 0.341 0.000 2.333 210 G HA2 0.366 4.328 3.960 0.003 0.000 0.288 210 G HA3 0.366 4.328 3.960 0.003 0.000 0.288 210 G C -1.664 173.260 174.900 0.039 0.000 1.286 210 G CA -0.967 44.183 45.100 0.083 0.000 0.865 210 G HN 0.607 nan 8.290 nan 0.000 0.506 211 R N 0.120 120.514 120.500 -0.178 0.000 2.565 211 R HA 0.347 4.689 4.340 0.003 0.000 0.286 211 R C -0.982 175.184 176.300 -0.223 0.000 1.256 211 R CA -0.717 55.317 56.100 -0.109 0.000 1.238 211 R CB -0.550 29.695 30.300 -0.092 0.000 1.153 211 R HN 0.440 nan 8.270 nan 0.000 0.553 212 W N 2.186 123.481 121.300 -0.009 0.000 2.381 212 W HA 0.387 5.048 4.660 0.002 0.000 0.329 212 W C 0.605 177.117 176.519 -0.012 0.000 1.157 212 W CA -0.278 57.059 57.345 -0.013 0.000 1.240 212 W CB 1.056 30.510 29.460 -0.010 0.000 1.199 212 W HN -0.096 nan 8.180 nan 0.000 0.579 213 K N 2.792 123.341 120.400 0.247 0.000 2.422 213 K HA 0.438 4.759 4.320 0.003 0.000 0.251 213 K C -0.805 175.887 176.600 0.154 0.000 0.933 213 K CA -1.040 55.337 56.287 0.150 0.000 0.798 213 K CB 2.247 34.788 32.500 0.068 0.000 1.238 213 K HN 0.438 nan 8.250 nan 0.000 0.428 214 I N 2.299 122.934 120.570 0.108 0.000 2.598 214 I HA -0.073 4.098 4.170 0.003 0.000 0.284 214 I C 1.668 177.821 176.117 0.059 0.000 1.140 214 I CA 0.430 61.776 61.300 0.078 0.000 1.420 214 I CB 0.651 38.694 38.000 0.072 0.000 1.387 214 I HN 0.739 nan 8.210 nan 0.000 0.553 215 T N 0.340 114.923 114.554 0.049 0.000 3.023 215 T HA 0.114 4.465 4.350 0.003 0.000 0.249 215 T C 0.618 175.340 174.700 0.036 0.000 1.050 215 T CA -0.148 61.977 62.100 0.041 0.000 1.088 215 T CB 0.433 69.323 68.868 0.036 0.000 0.946 215 T HN 0.481 nan 8.240 nan 0.000 0.480 216 S N -0.348 115.364 115.700 0.020 0.000 2.548 216 S HA 0.610 5.082 4.470 0.003 0.000 0.278 216 S C -1.841 172.740 174.600 -0.032 0.000 1.150 216 S CA -0.914 57.290 58.200 0.006 0.000 0.907 216 S CB 0.920 64.141 63.200 0.035 0.000 1.108 216 S HN 0.391 nan 8.310 nan 0.000 0.459 217 I N 3.885 124.425 120.570 -0.050 0.000 2.433 217 I HA 0.531 4.702 4.170 0.003 0.000 0.292 217 I C -0.728 175.352 176.117 -0.060 0.000 1.001 217 I CA -0.536 60.720 61.300 -0.073 0.000 1.119 217 I CB 1.927 39.817 38.000 -0.182 0.000 1.289 217 I HN 0.754 nan 8.210 nan 0.000 0.438 218 D N 4.977 125.359 120.400 -0.030 0.000 2.592 218 D HA 0.437 5.078 4.640 0.003 0.000 0.263 218 D C -2.509 173.869 176.300 0.131 0.000 1.132 218 D CA -1.796 52.210 54.000 0.010 0.000 0.996 218 D CB 1.343 42.131 40.800 -0.020 0.000 1.442 218 D HN 0.050 nan 8.370 nan 0.000 0.486 219 P HA -0.044 nan 4.420 nan 0.000 0.221 219 P C 0.057 177.567 177.300 0.350 0.000 1.145 219 P CA 1.014 64.244 63.100 0.216 0.000 0.795 219 P CB 0.159 31.938 31.700 0.131 0.000 0.775 220 D N -1.995 118.513 120.400 0.180 0.000 2.389 220 D HA 0.254 4.896 4.640 0.003 0.000 0.206 220 D C 1.337 177.460 176.300 -0.294 0.000 1.055 220 D CA 0.700 54.790 54.000 0.149 0.000 0.856 220 D CB 0.729 41.633 40.800 0.172 0.000 0.957 220 D HN 0.143 nan 8.370 nan 0.000 0.509 221 G N -0.212 108.140 108.800 -0.746 0.000 2.367 221 G HA2 0.322 4.284 3.960 0.003 0.000 0.272 221 G HA3 0.322 4.284 3.960 0.003 0.000 0.272 221 G C -1.782 172.585 174.900 -0.887 0.000 1.271 221 G CA -0.849 43.338 45.100 -1.522 0.000 0.893 221 G HN 0.017 nan 8.290 nan 0.000 0.485 222 I N 0.907 121.041 120.570 -0.726 0.000 2.569 222 I HA 0.372 4.544 4.170 0.003 0.000 0.290 222 I C -1.527 174.397 176.117 -0.321 0.000 1.088 222 I CA -0.761 60.329 61.300 -0.350 0.000 1.047 222 I CB 2.405 40.316 38.000 -0.149 0.000 1.237 222 I HN 0.229 nan 8.210 nan 0.000 0.421 223 D N 6.325 126.614 120.400 -0.184 0.000 2.175 223 D HA 0.719 5.361 4.640 0.003 0.000 0.248 223 D C -0.762 175.522 176.300 -0.027 0.000 1.047 223 D CA -0.063 53.874 54.000 -0.105 0.000 0.883 223 D CB 1.998 42.797 40.800 -0.001 0.000 1.180 223 D HN 0.162 nan 8.370 nan 0.000 0.438 224 L N 0.850 122.087 121.223 0.022 0.000 2.354 224 L HA 0.838 5.179 4.340 0.003 0.000 0.264 224 L C -0.345 176.724 176.870 0.332 0.000 1.008 224 L CA -0.915 54.020 54.840 0.159 0.000 0.819 224 L CB 2.020 44.141 42.059 0.102 0.000 1.339 224 L HN 0.378 nan 8.230 nan 0.000 0.420 225 A N 0.631 123.653 122.820 0.336 0.000 2.435 225 A HA 0.920 5.242 4.320 0.003 0.000 0.304 225 A C -0.568 176.921 177.584 -0.157 0.000 1.064 225 A CA -0.242 51.876 52.037 0.135 0.000 0.727 225 A CB 1.852 20.813 19.000 -0.065 0.000 1.284 225 A HN 0.731 nan 8.150 nan 0.000 0.415 226 S N 0.351 115.623 115.700 -0.712 0.000 2.823 226 S HA 0.752 5.224 4.470 0.003 0.000 0.316 226 S C 1.160 175.470 174.600 -0.483 0.000 1.116 226 S CA 0.073 57.756 58.200 -0.861 0.000 0.911 226 S CB 1.115 63.339 63.200 -1.628 0.000 1.276 226 S HN 1.907 nan 8.310 nan 0.000 0.565 227 A N 1.206 123.800 122.820 -0.375 0.000 1.877 227 A HA 0.010 4.331 4.320 0.003 0.000 0.216 227 A C 2.272 179.751 177.584 -0.175 0.000 1.186 227 A CA 2.173 54.077 52.037 -0.222 0.000 0.620 227 A CB -1.438 17.465 19.000 -0.161 0.000 0.822 227 A HN 1.383 nan 8.150 nan 0.000 0.443 228 S N -2.197 113.386 115.700 -0.195 0.000 2.503 228 S HA 0.178 4.650 4.470 0.003 0.000 0.215 228 S C 0.253 174.806 174.600 -0.079 0.000 1.003 228 S CA 0.329 58.467 58.200 -0.104 0.000 0.910 228 S CB 0.055 63.214 63.200 -0.068 0.000 0.790 228 S HN 0.422 nan 8.310 nan 0.000 0.514 229 D N -0.102 120.200 120.400 -0.164 0.000 2.552 229 D HA 0.645 5.286 4.640 0.003 0.000 0.239 229 D C -1.378 174.949 176.300 0.045 0.000 1.139 229 D CA -0.603 53.390 54.000 -0.012 0.000 0.914 229 D CB 1.957 42.847 40.800 0.150 0.000 1.461 229 D HN 0.172 nan 8.370 nan 0.000 0.462 230 L N 0.620 121.983 121.223 0.233 0.000 2.370 230 L HA 0.894 5.236 4.340 0.003 0.000 0.266 230 L C -0.481 176.579 176.870 0.317 0.000 1.002 230 L CA -0.950 54.063 54.840 0.288 0.000 0.818 230 L CB 1.999 44.138 42.059 0.134 0.000 1.325 230 L HN 0.452 nan 8.230 nan 0.000 0.418 231 A N 2.295 125.254 122.820 0.231 0.000 2.498 231 A HA 0.858 5.180 4.320 0.003 0.000 0.298 231 A C -1.230 176.308 177.584 -0.077 0.000 1.075 231 A CA -0.658 51.371 52.037 -0.015 0.000 0.714 231 A CB 2.185 20.980 19.000 -0.341 0.000 1.299 231 A HN 0.747 nan 8.150 nan 0.000 0.407 232 R N 1.385 121.802 120.500 -0.138 0.000 2.502 232 R HA 0.544 4.886 4.340 0.003 0.000 0.300 232 R C -2.044 174.029 176.300 -0.379 0.000 0.984 232 R CA -0.643 55.260 56.100 -0.329 0.000 0.882 232 R CB 1.239 31.262 30.300 -0.462 0.000 1.180 232 R HN 0.645 nan 8.270 nan 0.000 0.444 233 L N 5.621 126.583 121.223 -0.434 0.000 2.257 233 L HA 0.466 4.808 4.340 0.003 0.000 0.290 233 L C -1.409 175.156 176.870 -0.508 0.000 1.044 233 L CA -0.248 54.399 54.840 -0.321 0.000 0.810 233 L CB 0.499 42.422 42.059 -0.227 0.000 1.193 233 L HN 0.564 nan 8.230 nan 0.000 0.425 234 W N 4.949 126.104 121.300 -0.242 0.000 2.316 234 W HA 0.410 5.072 4.660 0.003 0.000 0.311 234 W C -0.163 176.270 176.519 -0.143 0.000 1.217 234 W CA -0.267 56.924 57.345 -0.257 0.000 1.199 234 W CB 0.393 29.764 29.460 -0.148 0.000 1.202 234 W HN 0.276 nan 8.180 nan 0.000 0.528 235 F N 1.826 121.886 119.950 0.184 0.000 2.496 235 F HA 0.193 4.722 4.527 0.002 0.000 0.344 235 F C 1.454 177.326 175.800 0.119 0.000 1.155 235 F CA -0.407 57.662 58.000 0.116 0.000 1.302 235 F CB 0.044 39.103 39.000 0.097 0.000 1.159 235 F HN 0.568 nan 8.300 nan 0.000 0.595 236 A N 1.385 124.373 122.820 0.280 0.000 1.969 236 A HA -0.049 4.272 4.320 0.003 0.000 0.218 236 A C 0.561 178.226 177.584 0.135 0.000 1.169 236 A CA 1.313 53.442 52.037 0.155 0.000 0.635 236 A CB -0.665 18.387 19.000 0.088 0.000 0.810 236 A HN 0.794 nan 8.150 nan 0.000 0.445 237 E N -1.390 118.899 120.200 0.149 0.000 2.416 237 E HA 0.507 4.859 4.350 0.003 0.000 0.273 237 E C -0.583 176.108 176.600 0.152 0.000 0.935 237 E CA -1.169 55.301 56.400 0.116 0.000 0.784 237 E CB 0.964 30.696 29.700 0.054 0.000 1.301 237 E HN 0.202 nan 8.360 nan 0.000 0.454 238 R N 1.161 121.741 120.500 0.135 0.000 2.590 238 R HA 0.240 4.582 4.340 0.003 0.000 0.274 238 R C -1.050 175.306 176.300 0.093 0.000 1.061 238 R CA -0.186 56.010 56.100 0.160 0.000 1.081 238 R CB 0.736 31.106 30.300 0.117 0.000 0.984 238 R HN 0.401 nan 8.270 nan 0.000 0.448 239 V N 4.494 124.473 119.914 0.109 0.000 2.495 239 V HA 0.190 4.311 4.120 0.003 0.000 0.298 239 V C 0.260 176.380 176.094 0.044 0.000 1.031 239 V CA -0.276 62.026 62.300 0.004 0.000 0.871 239 V CB 1.677 33.398 31.823 -0.170 0.000 0.988 239 V HN 0.979 nan 8.190 nan 0.000 0.432 240 E N 1.423 121.636 120.200 0.020 0.000 2.474 240 E HA 0.135 4.486 4.350 0.003 0.000 0.215 240 E C 0.380 176.987 176.600 0.012 0.000 0.867 240 E CA 0.312 56.726 56.400 0.022 0.000 1.135 240 E CB 1.438 31.151 29.700 0.022 0.000 1.147 240 E HN 0.846 nan 8.360 nan 0.000 0.534 241 T N -2.235 112.326 114.554 0.012 0.000 2.887 241 T HA 0.287 4.638 4.350 0.003 0.000 0.292 241 T C 0.663 175.384 174.700 0.036 0.000 1.087 241 T CA -0.776 61.332 62.100 0.014 0.000 1.009 241 T CB 1.767 70.642 68.868 0.011 0.000 1.203 241 T HN -0.055 nan 8.240 nan 0.000 0.518 242 L N 1.100 122.345 121.223 0.037 0.000 2.056 242 L HA 0.196 4.537 4.340 0.003 0.000 0.207 242 L C 2.677 179.606 176.870 0.098 0.000 1.078 242 L CA 1.915 56.804 54.840 0.083 0.000 0.749 242 L CB -0.783 41.309 42.059 0.054 0.000 0.901 242 L HN 0.904 nan 8.230 nan 0.000 0.433 243 K N -0.883 119.543 120.400 0.044 0.000 2.044 243 K HA -0.266 4.055 4.320 0.003 0.000 0.210 243 K C 2.116 178.716 176.600 -0.001 0.000 1.049 243 K CA 2.179 58.477 56.287 0.017 0.000 0.927 243 K CB -0.144 32.358 32.500 0.003 0.000 0.713 243 K HN 0.518 nan 8.250 nan 0.000 0.443 244 Q N -0.789 119.011 119.800 0.001 0.000 2.119 244 Q HA -0.164 4.178 4.340 0.003 0.000 0.201 244 Q C 1.964 177.920 176.000 -0.073 0.000 0.972 244 Q CA 1.447 57.226 55.803 -0.039 0.000 0.847 244 Q CB -0.174 28.543 28.738 -0.035 0.000 0.903 244 Q HN 0.312 nan 8.270 nan 0.000 0.433 245 F N 2.063 121.904 119.950 -0.182 0.000 2.075 245 F HA -0.224 4.305 4.527 0.002 0.000 0.297 245 F C 2.273 177.966 175.800 -0.179 0.000 1.113 245 F CA 1.932 59.786 58.000 -0.243 0.000 1.218 245 F CB -0.304 38.614 39.000 -0.137 0.000 0.984 245 F HN 0.058 nan 8.300 nan 0.000 0.472 246 E N 0.240 120.335 120.200 -0.174 0.000 2.130 246 E HA -0.251 4.101 4.350 0.003 0.000 0.196 246 E C 2.048 178.503 176.600 -0.242 0.000 0.998 246 E CA 1.415 57.673 56.400 -0.238 0.000 0.806 246 E CB -0.023 29.645 29.700 -0.053 0.000 0.738 246 E HN 0.301 nan 8.360 nan 0.000 0.459 247 K N 0.414 120.705 120.400 -0.181 0.000 1.984 247 K HA -0.074 4.247 4.320 0.003 0.000 0.209 247 K C 2.230 178.714 176.600 -0.194 0.000 1.046 247 K CA 1.112 57.309 56.287 -0.150 0.000 0.934 247 K CB -0.842 31.595 32.500 -0.106 0.000 0.717 247 K HN 0.208 nan 8.250 nan 0.000 0.438 248 A N 2.121 124.784 122.820 -0.263 0.000 1.927 248 A HA -0.190 4.132 4.320 0.003 0.000 0.220 248 A C 2.326 179.738 177.584 -0.288 0.000 1.185 248 A CA 1.520 53.376 52.037 -0.302 0.000 0.639 248 A CB -0.770 17.906 19.000 -0.539 0.000 0.820 248 A HN 0.213 nan 8.150 nan 0.000 0.451 249 L N -1.278 119.680 121.223 -0.442 0.000 2.056 249 L HA -0.175 4.166 4.340 0.003 0.000 0.207 249 L C 3.055 179.803 176.870 -0.203 0.000 1.078 249 L CA 1.390 56.008 54.840 -0.370 0.000 0.749 249 L CB -0.656 41.043 42.059 -0.600 0.000 0.901 249 L HN 0.499 nan 8.230 nan 0.000 0.433 250 A N -0.660 122.047 122.820 -0.189 0.000 1.898 250 A HA -0.260 4.061 4.320 0.003 0.000 0.216 250 A C 2.194 179.727 177.584 -0.084 0.000 1.181 250 A CA 1.587 53.554 52.037 -0.117 0.000 0.620 250 A CB -0.607 18.332 19.000 -0.103 0.000 0.819 250 A HN 0.540 nan 8.150 nan 0.000 0.442 251 Q N 0.114 119.863 119.800 -0.085 0.000 2.045 251 Q HA -0.208 4.134 4.340 0.003 0.000 0.206 251 Q C 2.039 178.014 176.000 -0.041 0.000 0.991 251 Q CA 2.103 57.873 55.803 -0.056 0.000 0.851 251 Q CB -0.390 28.316 28.738 -0.053 0.000 0.911 251 Q HN 0.629 nan 8.270 nan 0.000 0.418 252 L N 0.356 121.554 121.223 -0.043 0.000 2.046 252 L HA -0.135 4.206 4.340 0.003 0.000 0.208 252 L C 2.267 179.120 176.870 -0.027 0.000 1.077 252 L CA 0.783 55.612 54.840 -0.019 0.000 0.747 252 L CB -0.163 41.897 42.059 0.002 0.000 0.896 252 L HN 0.211 nan 8.230 nan 0.000 0.432 253 L N -0.521 120.677 121.223 -0.041 0.000 2.660 253 L HA 0.005 4.347 4.340 0.003 0.000 0.238 253 L C 0.803 177.655 176.870 -0.030 0.000 1.161 253 L CA -0.226 54.592 54.840 -0.037 0.000 0.937 253 L CB -0.328 41.704 42.059 -0.044 0.000 1.122 253 L HN 0.053 nan 8.230 nan 0.000 0.435 254 K N 0.000 120.383 120.400 -0.028 0.000 2.780 254 K HA 0.000 4.322 4.320 0.003 0.000 0.191 254 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 254 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543