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 3ekz_1_A DATA FIRST_RESID 2 DATA SEQUENCE PIATPEVYAE MLGQAKQNSY AFPAINCTSS ETVNAAIKGF ADAGSDGIIQ DATA SEQUENCE FSTGGAEFGS GLGVKDMVTG AVALAEFTHV IAAKYPVNVA LHTDHCPKDK DATA SEQUENCE LDSYVRPLLA ISAQRVSKGG NPLFQSHMWD GSAVPIDENL AIAQELLKAA DATA SEQUENCE AAAKIILEIE IGVVGGXXXX XXXXXXXKLY TSPEDFEKTI EALGAGEHGK DATA SEQUENCE YLLAATFGNV HGVYKPGNVK LRPDILAQGQ QVAAAKLGLP ADAKPFDFVF DATA SEQUENCE HGGSGSLKSE IEEALRYGVV KMNVDTDTQY AFTRPIAGHM FTNYDGVLKV DATA SEQUENCE DGEVGVKKVY DPRSYLKKAE ASMSQRVVQA CNDLHCAGKS LTHHH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.235 177.300 -0.108 0.000 1.155 2 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.041 0.000 0.726 3 I N 0.872 121.340 120.570 -0.171 0.000 2.710 3 I HA 0.196 4.367 4.170 0.002 0.000 0.286 3 I C 1.274 177.272 176.117 -0.199 0.000 1.181 3 I CA -0.101 61.038 61.300 -0.270 0.000 1.430 3 I CB 0.244 37.956 38.000 -0.479 0.000 1.367 3 I HN 0.616 nan 8.210 nan 0.000 0.577 4 A N 5.952 128.634 122.820 -0.230 0.000 2.522 4 A HA 0.290 4.611 4.320 0.002 0.000 0.256 4 A C 0.929 178.439 177.584 -0.125 0.000 1.086 4 A CA -0.273 51.657 52.037 -0.179 0.000 0.763 4 A CB -0.361 18.483 19.000 -0.260 0.000 1.024 4 A HN 0.847 nan 8.150 nan 0.000 0.502 5 T N 1.524 116.046 114.554 -0.053 0.000 2.802 5 T HA 0.282 4.633 4.350 0.002 0.000 0.305 5 T C -1.726 172.992 174.700 0.030 0.000 1.053 5 T CA -0.946 61.148 62.100 -0.010 0.000 1.058 5 T CB 0.401 69.273 68.868 0.008 0.000 0.988 5 T HN 0.343 nan 8.240 nan 0.000 0.539 6 P HA -0.093 nan 4.420 nan 0.000 0.216 6 P C 1.280 178.638 177.300 0.097 0.000 1.153 6 P CA 1.157 64.321 63.100 0.107 0.000 0.858 6 P CB 0.037 31.788 31.700 0.085 0.000 0.789 7 E N -0.854 119.381 120.200 0.060 0.000 2.072 7 E HA -0.111 4.240 4.350 0.002 0.000 0.191 7 E C 2.050 178.677 176.600 0.045 0.000 0.985 7 E CA 0.875 57.301 56.400 0.043 0.000 0.801 7 E CB -1.315 28.405 29.700 0.032 0.000 0.750 7 E HN -0.003 nan 8.360 nan 0.000 0.452 8 V N 0.507 120.450 119.914 0.047 0.000 2.287 8 V HA -0.275 3.846 4.120 0.002 0.000 0.248 8 V C 2.015 178.151 176.094 0.069 0.000 1.053 8 V CA 1.828 64.153 62.300 0.042 0.000 1.027 8 V CB -0.537 31.294 31.823 0.013 0.000 0.646 8 V HN 0.317 nan 8.190 nan 0.000 0.447 9 Y N 1.313 121.561 120.300 -0.086 0.000 2.181 9 Y HA -0.195 4.356 4.550 0.002 0.000 0.288 9 Y C 2.398 178.251 175.900 -0.078 0.000 1.146 9 Y CA 1.151 59.179 58.100 -0.121 0.000 1.164 9 Y CB -0.886 37.512 38.460 -0.104 0.000 0.982 9 Y HN 0.169 nan 8.280 nan 0.000 0.515 10 A N -0.228 122.569 122.820 -0.038 0.000 1.902 10 A HA -0.217 4.104 4.320 0.002 0.000 0.217 10 A C 2.166 179.708 177.584 -0.071 0.000 1.181 10 A CA 1.901 53.871 52.037 -0.113 0.000 0.623 10 A CB -0.754 18.216 19.000 -0.050 0.000 0.818 10 A HN 0.476 nan 8.150 nan 0.000 0.443 11 E N -0.312 119.880 120.200 -0.014 0.000 2.077 11 E HA -0.149 4.202 4.350 0.002 0.000 0.193 11 E C 1.976 178.601 176.600 0.042 0.000 0.989 11 E CA 1.553 57.962 56.400 0.015 0.000 0.800 11 E CB -0.351 29.373 29.700 0.040 0.000 0.746 11 E HN 0.622 nan 8.360 nan 0.000 0.452 12 M N -0.362 119.263 119.600 0.042 0.000 2.073 12 M HA -0.209 4.272 4.480 0.002 0.000 0.258 12 M C 2.195 178.640 176.300 0.242 0.000 1.070 12 M CA 1.605 56.980 55.300 0.124 0.000 1.103 12 M CB -0.355 32.148 32.600 -0.161 0.000 1.321 12 M HN 0.180 nan 8.290 nan 0.000 0.405 13 L N -0.986 120.262 121.223 0.042 0.000 2.056 13 L HA -0.104 4.237 4.340 0.002 0.000 0.207 13 L C 2.677 179.512 176.870 -0.059 0.000 1.078 13 L CA 1.244 56.090 54.840 0.010 0.000 0.749 13 L CB -1.288 40.653 42.059 -0.197 0.000 0.901 13 L HN 0.441 nan 8.230 nan 0.000 0.433 14 G N -0.904 107.855 108.800 -0.069 0.000 2.440 14 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 14 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 14 G C 1.539 176.389 174.900 -0.083 0.000 1.154 14 G CA 0.291 45.345 45.100 -0.077 0.000 0.767 14 G HN 0.249 nan 8.290 nan 0.000 0.552 15 Q N 0.502 120.277 119.800 -0.042 0.000 2.050 15 Q HA -0.016 4.325 4.340 0.002 0.000 0.202 15 Q C 3.046 178.834 176.000 -0.354 0.000 0.980 15 Q CA 1.431 57.202 55.803 -0.053 0.000 0.840 15 Q CB -0.829 27.982 28.738 0.121 0.000 0.898 15 Q HN 0.428 nan 8.270 nan 0.000 0.424 16 A N 1.545 124.009 122.820 -0.593 0.000 1.865 16 A HA -0.214 4.107 4.320 0.002 0.000 0.217 16 A C 2.175 179.334 177.584 -0.709 0.000 1.191 16 A CA 1.710 52.968 52.037 -1.298 0.000 0.623 16 A CB -0.415 18.068 19.000 -0.861 0.000 0.826 16 A HN 0.112 nan 8.150 nan 0.000 0.444 17 K N -0.552 119.633 120.400 -0.358 0.000 2.026 17 K HA -0.200 4.122 4.320 0.002 0.000 0.208 17 K C 2.296 178.788 176.600 -0.179 0.000 1.048 17 K CA 1.958 58.114 56.287 -0.219 0.000 0.929 17 K CB -0.381 32.024 32.500 -0.158 0.000 0.713 17 K HN 0.732 nan 8.250 nan 0.000 0.439 18 Q N 0.331 120.033 119.800 -0.165 0.000 2.170 18 Q HA -0.134 4.207 4.340 0.002 0.000 0.203 18 Q C 0.436 176.387 176.000 -0.081 0.000 0.976 18 Q CA 1.713 57.456 55.803 -0.100 0.000 0.858 18 Q CB 0.075 28.772 28.738 -0.069 0.000 0.907 18 Q HN 0.307 nan 8.270 nan 0.000 0.433 19 N N -0.714 117.911 118.700 -0.124 0.000 2.214 19 N HA 0.136 4.877 4.740 0.002 0.000 0.214 19 N C -0.922 174.581 175.510 -0.011 0.000 1.132 19 N CA 0.344 53.384 53.050 -0.017 0.000 0.856 19 N CB 1.135 39.718 38.487 0.161 0.000 1.020 19 N HN -0.030 nan 8.380 nan 0.000 0.509 20 S N 0.218 115.853 115.700 -0.108 0.000 3.614 20 S HA -0.226 4.245 4.470 0.002 0.000 0.360 20 S C -0.516 174.083 174.600 -0.002 0.000 1.023 20 S CA 0.958 59.115 58.200 -0.071 0.000 1.114 20 S CB -2.003 61.168 63.200 -0.048 0.000 0.907 20 S HN 0.686 nan 8.310 nan 0.000 0.470 21 Y N -1.788 118.455 120.300 -0.095 0.000 2.686 21 Y HA 0.955 5.506 4.550 0.002 0.000 0.330 21 Y C -0.232 175.541 175.900 -0.210 0.000 1.082 21 Y CA -1.049 56.980 58.100 -0.117 0.000 1.158 21 Y CB 0.766 39.156 38.460 -0.117 0.000 1.333 21 Y HN 0.299 nan 8.280 nan 0.000 0.519 22 A N 0.489 123.296 122.820 -0.021 0.000 2.593 22 A HA 0.784 5.105 4.320 0.002 0.000 0.290 22 A C -2.182 175.209 177.584 -0.320 0.000 1.126 22 A CA -0.844 51.075 52.037 -0.196 0.000 0.695 22 A CB 0.892 19.890 19.000 -0.003 0.000 1.290 22 A HN 0.597 nan 8.150 nan 0.000 0.414 23 F N 0.761 120.759 119.950 0.080 0.000 2.480 23 F HA 0.584 5.113 4.527 0.003 0.000 0.329 23 F C -2.091 173.705 175.800 -0.008 0.000 1.091 23 F CA -2.394 55.614 58.000 0.014 0.000 0.972 23 F CB 1.784 40.758 39.000 -0.042 0.000 1.150 23 F HN 0.235 nan 8.300 nan 0.000 0.467 24 P HA 0.287 nan 4.420 nan 0.000 0.275 24 P C -1.269 176.111 177.300 0.133 0.000 1.227 24 P CA -0.329 62.854 63.100 0.138 0.000 0.781 24 P CB 1.168 32.993 31.700 0.209 0.000 0.906 25 A N 5.033 127.907 122.820 0.089 0.000 2.293 25 A HA 0.516 4.837 4.320 0.002 0.000 0.312 25 A C -0.222 177.416 177.584 0.090 0.000 1.309 25 A CA -0.640 51.437 52.037 0.067 0.000 0.839 25 A CB 0.013 18.999 19.000 -0.022 0.000 1.155 25 A HN 0.343 nan 8.150 nan 0.000 0.501 26 I N 2.286 122.943 120.570 0.146 0.000 2.315 26 I HA 0.159 4.330 4.170 0.002 0.000 0.291 26 I C -0.090 176.067 176.117 0.067 0.000 1.006 26 I CA -0.640 60.720 61.300 0.101 0.000 1.265 26 I CB 0.577 38.629 38.000 0.087 0.000 1.387 26 I HN 0.571 nan 8.210 nan 0.000 0.475 27 N N 4.993 123.729 118.700 0.061 0.000 2.475 27 N HA 0.230 4.971 4.740 0.002 0.000 0.267 27 N C -0.653 174.903 175.510 0.076 0.000 1.169 27 N CA 0.213 53.312 53.050 0.081 0.000 0.947 27 N CB 0.629 39.161 38.487 0.075 0.000 1.061 27 N HN 0.543 nan 8.380 nan 0.000 0.466 28 C N 0.266 119.668 119.300 0.169 0.000 2.719 28 C HA 0.670 5.131 4.460 0.002 0.000 0.327 28 C C 1.237 176.398 174.990 0.285 0.000 1.238 28 C CA -0.614 58.516 59.018 0.187 0.000 1.727 28 C CB 1.559 29.449 27.740 0.249 0.000 2.256 28 C HN 0.896 nan 8.230 nan 0.000 0.489 29 T N -2.741 111.885 114.554 0.120 0.000 3.186 29 T HA 0.356 4.707 4.350 0.002 0.000 0.292 29 T C -0.038 174.739 174.700 0.128 0.000 0.915 29 T CA 0.378 62.545 62.100 0.111 0.000 0.902 29 T CB -0.237 68.594 68.868 -0.061 0.000 1.192 29 T HN 1.104 nan 8.240 nan 0.000 0.563 30 S N 0.189 115.903 115.700 0.022 0.000 2.615 30 S HA 0.506 4.978 4.470 0.002 0.000 0.268 30 S C 0.957 175.447 174.600 -0.183 0.000 1.146 30 S CA 0.001 58.163 58.200 -0.063 0.000 0.818 30 S CB 1.006 64.209 63.200 0.006 0.000 1.111 30 S HN 0.358 nan 8.310 nan 0.000 0.465 31 S N 0.748 116.204 115.700 -0.407 0.000 2.370 31 S HA -0.174 4.297 4.470 0.002 0.000 0.226 31 S C 1.329 175.855 174.600 -0.124 0.000 1.033 31 S CA 1.704 59.483 58.200 -0.701 0.000 1.011 31 S CB -0.966 61.659 63.200 -0.959 0.000 0.852 31 S HN 0.763 nan 8.310 nan 0.000 0.457 32 E N 1.463 121.645 120.200 -0.030 0.000 2.072 32 E HA -0.069 4.282 4.350 0.002 0.000 0.191 32 E C 2.587 179.270 176.600 0.137 0.000 0.985 32 E CA 1.771 58.245 56.400 0.124 0.000 0.801 32 E CB -0.711 29.146 29.700 0.262 0.000 0.750 32 E HN 0.903 nan 8.360 nan 0.000 0.452 33 T N -1.366 113.178 114.554 -0.016 0.000 2.857 33 T HA -0.082 4.269 4.350 0.002 0.000 0.266 33 T C 2.084 176.793 174.700 0.015 0.000 1.048 33 T CA 0.930 62.981 62.100 -0.082 0.000 1.139 33 T CB -0.643 68.064 68.868 -0.267 0.000 0.874 33 T HN -0.033 nan 8.240 nan 0.000 0.455 34 V N 2.972 122.940 119.914 0.089 0.000 2.287 34 V HA -0.220 3.901 4.120 0.002 0.000 0.248 34 V C 2.822 178.983 176.094 0.111 0.000 1.053 34 V CA 2.080 64.477 62.300 0.161 0.000 1.027 34 V CB -0.880 31.151 31.823 0.347 0.000 0.646 34 V HN 0.484 nan 8.190 nan 0.000 0.447 35 N N 0.363 119.173 118.700 0.184 0.000 2.104 35 N HA -0.146 4.595 4.740 0.002 0.000 0.190 35 N C 1.862 177.388 175.510 0.028 0.000 1.024 35 N CA 1.758 54.898 53.050 0.149 0.000 0.853 35 N CB -0.560 38.058 38.487 0.218 0.000 1.008 35 N HN 0.508 nan 8.380 nan 0.000 0.424 36 A N 0.839 123.681 122.820 0.036 0.000 1.902 36 A HA 0.025 4.347 4.320 0.002 0.000 0.217 36 A C 2.373 179.859 177.584 -0.163 0.000 1.181 36 A CA 1.982 54.016 52.037 -0.005 0.000 0.623 36 A CB -0.892 18.170 19.000 0.104 0.000 0.818 36 A HN 0.322 nan 8.150 nan 0.000 0.443 37 A N 0.061 122.737 122.820 -0.239 0.000 1.877 37 A HA -0.100 4.221 4.320 0.002 0.000 0.216 37 A C 2.130 179.126 177.584 -0.979 0.000 1.186 37 A CA 1.608 53.310 52.037 -0.559 0.000 0.620 37 A CB -0.659 18.083 19.000 -0.429 0.000 0.822 37 A HN 0.504 nan 8.150 nan 0.000 0.443 38 I N -0.659 119.531 120.570 -0.634 0.000 2.226 38 I HA -0.230 3.942 4.170 0.002 0.000 0.245 38 I C 2.488 178.197 176.117 -0.680 0.000 1.100 38 I CA 1.778 62.688 61.300 -0.651 0.000 1.374 38 I CB -0.235 37.408 38.000 -0.596 0.000 1.057 38 I HN 0.264 nan 8.210 nan 0.000 0.413 39 K N 1.795 121.914 120.400 -0.469 0.000 2.097 39 K HA -0.110 4.211 4.320 0.002 0.000 0.206 39 K C 1.958 178.468 176.600 -0.150 0.000 1.049 39 K CA 1.730 57.904 56.287 -0.188 0.000 0.933 39 K CB -0.906 31.596 32.500 0.003 0.000 0.717 39 K HN 0.287 nan 8.250 nan 0.000 0.442 40 G N -0.116 108.536 108.800 -0.246 0.000 2.421 40 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 40 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 40 G C 1.500 176.363 174.900 -0.061 0.000 1.171 40 G CA 0.930 45.925 45.100 -0.175 0.000 0.775 40 G HN 0.379 nan 8.290 nan 0.000 0.543 41 F N 1.639 121.537 119.950 -0.086 0.000 2.069 41 F HA -0.109 4.419 4.527 0.002 0.000 0.298 41 F C 3.256 179.014 175.800 -0.070 0.000 1.113 41 F CA 0.584 58.537 58.000 -0.078 0.000 1.214 41 F CB -0.260 38.670 39.000 -0.117 0.000 0.978 41 F HN 0.258 nan 8.300 nan 0.000 0.474 42 A N 0.251 123.119 122.820 0.080 0.000 1.883 42 A HA -0.223 4.098 4.320 0.002 0.000 0.217 42 A C 1.791 179.420 177.584 0.076 0.000 1.186 42 A CA 2.149 54.235 52.037 0.082 0.000 0.624 42 A CB -0.851 18.251 19.000 0.170 0.000 0.822 42 A HN 0.282 nan 8.150 nan 0.000 0.444 43 D N -0.026 120.411 120.400 0.060 0.000 2.182 43 D HA -0.043 4.598 4.640 0.002 0.000 0.201 43 D C 1.868 178.196 176.300 0.047 0.000 0.986 43 D CA 1.483 55.513 54.000 0.050 0.000 0.847 43 D CB -0.282 40.538 40.800 0.033 0.000 0.942 43 D HN 0.446 nan 8.370 nan 0.000 0.467 44 A N -0.272 122.583 122.820 0.058 0.000 2.251 44 A HA 0.400 4.721 4.320 0.002 0.000 0.209 44 A C 1.624 179.233 177.584 0.042 0.000 1.187 44 A CA 0.810 52.878 52.037 0.052 0.000 0.823 44 A CB -0.384 18.657 19.000 0.069 0.000 0.846 44 A HN 0.204 nan 8.150 nan 0.000 0.486 45 G N -0.400 108.424 108.800 0.040 0.000 2.305 45 G HA2 -0.181 3.780 3.960 0.002 0.000 0.287 45 G HA3 -0.181 3.780 3.960 0.002 0.000 0.287 45 G C 0.183 175.079 174.900 -0.007 0.000 1.036 45 G CA 0.749 45.854 45.100 0.008 0.000 0.887 45 G HN 1.226 nan 8.290 nan 0.000 0.505 46 S N -0.720 114.998 115.700 0.031 0.000 2.542 46 S HA 0.602 5.073 4.470 0.002 0.000 0.293 46 S C -0.178 174.421 174.600 -0.001 0.000 1.089 46 S CA -0.696 57.525 58.200 0.036 0.000 0.961 46 S CB 1.350 64.595 63.200 0.076 0.000 1.062 46 S HN 0.218 nan 8.310 nan 0.000 0.483 47 D N 1.471 121.866 120.400 -0.008 0.000 2.377 47 D HA 0.638 5.279 4.640 0.002 0.000 0.245 47 D C 0.483 176.485 176.300 -0.495 0.000 1.196 47 D CA 0.201 54.069 54.000 -0.221 0.000 0.962 47 D CB 1.220 41.860 40.800 -0.267 0.000 1.127 47 D HN 0.756 nan 8.370 nan 0.000 0.471 48 G N -0.949 107.296 108.800 -0.925 0.000 2.559 48 G HA2 0.559 4.520 3.960 0.002 0.000 0.291 48 G HA3 0.559 4.520 3.960 0.002 0.000 0.291 48 G C -1.548 172.799 174.900 -0.922 0.000 1.424 48 G CA -0.707 43.526 45.100 -1.445 0.000 0.786 48 G HN 0.362 nan 8.290 nan 0.000 0.485 49 I N 0.362 120.612 120.570 -0.533 0.000 2.465 49 I HA 0.473 4.644 4.170 0.002 0.000 0.291 49 I C -0.570 175.586 176.117 0.064 0.000 1.014 49 I CA -0.709 60.478 61.300 -0.189 0.000 1.093 49 I CB 2.277 40.204 38.000 -0.121 0.000 1.267 49 I HN 0.213 nan 8.210 nan 0.000 0.431 50 I N 5.927 126.498 120.570 0.002 0.000 2.354 50 I HA 0.314 4.485 4.170 0.002 0.000 0.292 50 I C -0.445 175.549 176.117 -0.205 0.000 0.989 50 I CA -0.440 60.836 61.300 -0.040 0.000 1.188 50 I CB 1.610 39.572 38.000 -0.062 0.000 1.342 50 I HN 0.616 nan 8.210 nan 0.000 0.457 51 Q N 5.993 125.690 119.800 -0.172 0.000 2.394 51 Q HA 0.630 4.971 4.340 0.002 0.000 0.273 51 Q C -1.726 174.174 176.000 -0.167 0.000 1.089 51 Q CA -0.790 54.927 55.803 -0.143 0.000 0.812 51 Q CB 2.462 31.317 28.738 0.195 0.000 1.353 51 Q HN 0.435 nan 8.270 nan 0.000 0.438 52 F N 1.195 121.308 119.950 0.272 0.000 2.449 52 F HA 0.383 4.911 4.527 0.002 0.000 0.342 52 F C 0.563 176.508 175.800 0.241 0.000 1.127 52 F CA -1.035 57.113 58.000 0.247 0.000 0.975 52 F CB 2.105 41.294 39.000 0.315 0.000 1.146 52 F HN 0.723 nan 8.300 nan 0.000 0.444 53 S N -0.089 115.813 115.700 0.337 0.000 2.608 53 S HA 0.093 4.564 4.470 0.002 0.000 0.261 53 S C 1.378 176.034 174.600 0.092 0.000 1.314 53 S CA -0.012 58.321 58.200 0.222 0.000 0.992 53 S CB 1.206 64.487 63.200 0.136 0.000 0.935 53 S HN 0.804 nan 8.310 nan 0.000 0.564 54 T N -1.413 113.089 114.554 -0.087 0.000 2.720 54 T HA -0.037 4.314 4.350 0.002 0.000 0.268 54 T C 1.936 176.519 174.700 -0.196 0.000 1.037 54 T CA 1.359 63.220 62.100 -0.397 0.000 1.144 54 T CB -1.476 67.187 68.868 -0.340 0.000 0.864 54 T HN 0.862 nan 8.240 nan 0.000 0.444 55 G N 0.903 109.659 108.800 -0.074 0.000 2.403 55 G HA2 0.199 4.160 3.960 0.002 0.000 0.216 55 G HA3 0.199 4.160 3.960 0.002 0.000 0.216 55 G C 1.710 176.630 174.900 0.033 0.000 1.154 55 G CA 0.541 45.626 45.100 -0.026 0.000 0.784 55 G HN 0.661 nan 8.290 nan 0.000 0.538 56 G N 1.131 109.964 108.800 0.055 0.000 2.418 56 G HA2 0.063 4.025 3.960 0.002 0.000 0.217 56 G HA3 0.063 4.025 3.960 0.002 0.000 0.217 56 G C 2.019 176.992 174.900 0.122 0.000 1.158 56 G CA 1.494 46.664 45.100 0.116 0.000 0.771 56 G HN 0.586 nan 8.290 nan 0.000 0.545 57 A N 0.709 123.573 122.820 0.073 0.000 1.873 57 A HA -0.015 4.306 4.320 0.002 0.000 0.215 57 A C 2.149 179.725 177.584 -0.013 0.000 1.186 57 A CA 1.983 54.030 52.037 0.017 0.000 0.616 57 A CB -0.518 18.527 19.000 0.074 0.000 0.823 57 A HN 0.463 nan 8.150 nan 0.000 0.442 58 E N -1.177 119.007 120.200 -0.027 0.000 2.085 58 E HA -0.236 4.115 4.350 0.002 0.000 0.194 58 E C 1.796 178.404 176.600 0.014 0.000 0.994 58 E CA 1.526 57.914 56.400 -0.019 0.000 0.801 58 E CB -0.290 29.394 29.700 -0.028 0.000 0.743 58 E HN 0.607 nan 8.360 nan 0.000 0.453 59 F N 0.875 120.783 119.950 -0.070 0.000 2.134 59 F HA -0.053 4.475 4.527 0.002 0.000 0.299 59 F C 2.041 177.792 175.800 -0.082 0.000 1.097 59 F CA 1.965 59.925 58.000 -0.066 0.000 1.264 59 F CB -0.686 38.278 39.000 -0.061 0.000 1.001 59 F HN 0.065 nan 8.300 nan 0.000 0.479 60 G N -0.741 108.023 108.800 -0.061 0.000 2.462 60 G HA2 -0.321 3.641 3.960 0.002 0.000 0.220 60 G HA3 -0.321 3.641 3.960 0.002 0.000 0.220 60 G C 1.660 176.423 174.900 -0.228 0.000 1.121 60 G CA 1.111 46.099 45.100 -0.187 0.000 0.758 60 G HN 0.533 nan 8.290 nan 0.000 0.559 61 S N -0.492 115.104 115.700 -0.173 0.000 2.527 61 S HA 0.429 4.901 4.470 0.002 0.000 0.222 61 S C 1.172 175.673 174.600 -0.164 0.000 0.985 61 S CA 0.792 58.911 58.200 -0.135 0.000 0.921 61 S CB -0.160 62.993 63.200 -0.078 0.000 0.772 61 S HN 1.681 nan 8.310 nan 0.000 0.529 62 G N 0.640 109.288 108.800 -0.252 0.000 2.690 62 G HA2 -0.149 3.812 3.960 0.002 0.000 0.686 62 G HA3 -0.149 3.812 3.960 0.002 0.000 0.686 62 G C 0.045 174.846 174.900 -0.165 0.000 1.277 62 G CA -0.357 44.592 45.100 -0.251 0.000 0.799 62 G HN 0.368 nan 8.290 nan 0.000 0.613 63 L N 1.087 122.224 121.223 -0.143 0.000 2.265 63 L HA 0.077 4.418 4.340 0.002 0.000 0.215 63 L C 2.828 179.663 176.870 -0.058 0.000 1.117 63 L CA 1.716 56.509 54.840 -0.078 0.000 0.782 63 L CB -0.311 41.715 42.059 -0.056 0.000 0.914 63 L HN 0.822 nan 8.230 nan 0.000 0.441 64 G N -1.384 107.377 108.800 -0.065 0.000 2.880 64 G HA2 0.085 4.046 3.960 0.002 0.000 0.209 64 G HA3 0.085 4.046 3.960 0.002 0.000 0.209 64 G C 1.314 176.188 174.900 -0.043 0.000 1.157 64 G CA 0.304 45.375 45.100 -0.047 0.000 0.779 64 G HN 0.196 nan 8.290 nan 0.000 0.539 65 V N -0.134 119.748 119.914 -0.053 0.000 2.806 65 V HA 0.126 4.247 4.120 0.002 0.000 0.239 65 V C 0.977 177.049 176.094 -0.037 0.000 1.113 65 V CA -0.053 62.221 62.300 -0.043 0.000 1.137 65 V CB -0.249 31.545 31.823 -0.048 0.000 0.865 65 V HN 0.225 nan 8.190 nan 0.000 0.482 66 K N 2.588 122.962 120.400 -0.043 0.000 3.538 66 K HA -0.209 4.112 4.320 0.002 0.000 0.251 66 K C -0.551 176.031 176.600 -0.031 0.000 1.061 66 K CA 0.753 57.016 56.287 -0.040 0.000 1.095 66 K CB -0.743 31.740 32.500 -0.028 0.000 1.448 66 K HN 0.548 nan 8.250 nan 0.000 0.483 67 D N 2.047 122.430 120.400 -0.029 0.000 2.696 67 D HA 0.207 4.848 4.640 0.002 0.000 0.251 67 D C 0.888 177.185 176.300 -0.005 0.000 1.188 67 D CA -0.597 53.395 54.000 -0.014 0.000 0.876 67 D CB 1.051 41.849 40.800 -0.003 0.000 1.334 67 D HN 0.156 nan 8.370 nan 0.000 0.540 68 M N 1.914 121.506 119.600 -0.014 0.000 2.065 68 M HA -0.163 4.318 4.480 0.002 0.000 0.259 68 M C 1.774 178.173 176.300 0.165 0.000 1.069 68 M CA 1.388 56.677 55.300 -0.018 0.000 1.110 68 M CB -0.145 32.337 32.600 -0.196 0.000 1.328 68 M HN 0.386 nan 8.290 nan 0.000 0.405 69 V N 0.057 120.081 119.914 0.184 0.000 2.295 69 V HA -0.266 3.855 4.120 0.002 0.000 0.246 69 V C 2.349 178.522 176.094 0.132 0.000 1.049 69 V CA 2.350 64.760 62.300 0.183 0.000 1.024 69 V CB -1.099 30.792 31.823 0.113 0.000 0.648 69 V HN 0.533 nan 8.190 nan 0.000 0.447 70 T N 0.367 114.967 114.554 0.075 0.000 2.652 70 T HA -0.171 4.180 4.350 0.002 0.000 0.267 70 T C 1.904 176.622 174.700 0.031 0.000 1.039 70 T CA 1.754 63.879 62.100 0.043 0.000 1.153 70 T CB -0.799 68.075 68.868 0.010 0.000 0.863 70 T HN 0.628 nan 8.240 nan 0.000 0.428 71 G N 1.030 109.837 108.800 0.013 0.000 2.421 71 G HA2 -0.053 3.908 3.960 0.002 0.000 0.216 71 G HA3 -0.053 3.908 3.960 0.002 0.000 0.216 71 G C 1.851 176.721 174.900 -0.049 0.000 1.171 71 G CA 0.975 46.050 45.100 -0.042 0.000 0.775 71 G HN 0.595 nan 8.290 nan 0.000 0.543 72 A N 0.087 122.969 122.820 0.104 0.000 1.877 72 A HA 0.063 4.385 4.320 0.002 0.000 0.216 72 A C 2.625 180.414 177.584 0.341 0.000 1.186 72 A CA 1.919 54.116 52.037 0.266 0.000 0.620 72 A CB -0.697 18.582 19.000 0.465 0.000 0.822 72 A HN 0.267 nan 8.150 nan 0.000 0.443 73 V N -0.116 119.953 119.914 0.257 0.000 2.295 73 V HA -0.252 3.869 4.120 0.002 0.000 0.246 73 V C 3.071 179.225 176.094 0.101 0.000 1.049 73 V CA 2.003 64.422 62.300 0.199 0.000 1.024 73 V CB -1.312 30.594 31.823 0.138 0.000 0.648 73 V HN 0.624 nan 8.190 nan 0.000 0.447 74 A N -0.237 122.612 122.820 0.049 0.000 1.877 74 A HA -0.167 4.154 4.320 0.002 0.000 0.216 74 A C 2.218 179.825 177.584 0.038 0.000 1.186 74 A CA 1.903 53.954 52.037 0.023 0.000 0.620 74 A CB -0.582 18.404 19.000 -0.022 0.000 0.822 74 A HN 0.500 nan 8.150 nan 0.000 0.443 75 L N -0.936 120.251 121.223 -0.060 0.000 2.093 75 L HA -0.161 4.180 4.340 0.002 0.000 0.208 75 L C 3.073 180.063 176.870 0.199 0.000 1.085 75 L CA 0.918 55.709 54.840 -0.081 0.000 0.755 75 L CB -0.524 41.151 42.059 -0.639 0.000 0.904 75 L HN 0.452 nan 8.230 nan 0.000 0.435 76 A N -0.293 122.653 122.820 0.210 0.000 1.898 76 A HA -0.166 4.155 4.320 0.002 0.000 0.216 76 A C 2.209 179.907 177.584 0.191 0.000 1.181 76 A CA 1.293 53.451 52.037 0.201 0.000 0.620 76 A CB -0.271 18.646 19.000 -0.138 0.000 0.819 76 A HN 0.328 nan 8.150 nan 0.000 0.442 77 E N -0.849 119.411 120.200 0.100 0.000 2.072 77 E HA -0.166 4.185 4.350 0.002 0.000 0.191 77 E C 1.750 178.431 176.600 0.134 0.000 0.985 77 E CA 1.037 57.468 56.400 0.052 0.000 0.801 77 E CB -0.551 29.161 29.700 0.020 0.000 0.750 77 E HN 0.686 nan 8.360 nan 0.000 0.452 78 F N 2.335 122.318 119.950 0.055 0.000 2.091 78 F HA -0.247 4.282 4.527 0.002 0.000 0.299 78 F C 2.297 178.155 175.800 0.098 0.000 1.103 78 F CA 2.055 60.093 58.000 0.063 0.000 1.228 78 F CB -0.451 38.577 39.000 0.047 0.000 0.984 78 F HN -0.076 nan 8.300 nan 0.000 0.477 79 T N -0.681 113.997 114.554 0.206 0.000 2.821 79 T HA -0.177 4.174 4.350 0.002 0.000 0.267 79 T C 1.820 176.508 174.700 -0.019 0.000 1.046 79 T CA 1.500 63.662 62.100 0.103 0.000 1.139 79 T CB -0.595 68.409 68.868 0.226 0.000 0.871 79 T HN 0.472 nan 8.240 nan 0.000 0.454 80 H N 0.292 119.319 119.070 -0.071 0.000 2.352 80 H HA -0.047 4.510 4.556 0.002 0.000 0.299 80 H C 2.424 177.693 175.328 -0.099 0.000 1.097 80 H CA 1.416 57.415 56.048 -0.082 0.000 1.311 80 H CB -0.174 29.546 29.762 -0.070 0.000 1.377 80 H HN 0.198 nan 8.280 nan 0.000 0.504 81 V N 1.339 121.238 119.914 -0.026 0.000 2.307 81 V HA -0.226 3.895 4.120 0.002 0.000 0.245 81 V C 2.630 178.636 176.094 -0.146 0.000 1.045 81 V CA 1.143 63.383 62.300 -0.100 0.000 1.024 81 V CB -0.341 31.393 31.823 -0.148 0.000 0.651 81 V HN 0.313 nan 8.190 nan 0.000 0.449 82 I N 0.834 121.256 120.570 -0.247 0.000 2.179 82 I HA -0.191 3.980 4.170 0.002 0.000 0.242 82 I C 2.665 178.807 176.117 0.043 0.000 1.088 82 I CA 2.041 63.249 61.300 -0.153 0.000 1.357 82 I CB -1.610 36.250 38.000 -0.232 0.000 1.051 82 I HN 0.321 nan 8.210 nan 0.000 0.409 83 A N 0.719 123.543 122.820 0.007 0.000 2.015 83 A HA 0.017 4.339 4.320 0.002 0.000 0.219 83 A C 2.494 180.111 177.584 0.055 0.000 1.163 83 A CA 1.353 53.424 52.037 0.058 0.000 0.646 83 A CB -0.602 18.353 19.000 -0.076 0.000 0.806 83 A HN 0.400 nan 8.150 nan 0.000 0.448 84 A N -0.373 122.442 122.820 -0.008 0.000 2.076 84 A HA -0.118 4.203 4.320 0.002 0.000 0.220 84 A C 1.775 179.342 177.584 -0.028 0.000 1.160 84 A CA 1.579 53.604 52.037 -0.020 0.000 0.653 84 A CB -0.192 18.791 19.000 -0.029 0.000 0.801 84 A HN 0.290 nan 8.150 nan 0.000 0.455 85 K N -1.208 119.167 120.400 -0.041 0.000 2.404 85 K HA 0.196 4.517 4.320 0.002 0.000 0.194 85 K C -0.876 175.564 176.600 -0.267 0.000 1.023 85 K CA 0.099 56.290 56.287 -0.160 0.000 1.094 85 K CB -0.112 32.247 32.500 -0.235 0.000 0.841 85 K HN 0.579 nan 8.250 nan 0.000 0.523 86 Y N 1.155 121.405 120.300 -0.085 0.000 2.446 86 Y HA 0.233 4.784 4.550 0.002 0.000 0.338 86 Y C -1.695 174.122 175.900 -0.139 0.000 1.055 86 Y CA -2.392 55.649 58.100 -0.098 0.000 1.101 86 Y CB 1.577 39.999 38.460 -0.064 0.000 1.221 86 Y HN -0.111 nan 8.280 nan 0.000 0.460 87 P HA 0.082 nan 4.420 nan 0.000 0.243 87 P C -0.823 176.392 177.300 -0.143 0.000 1.672 87 P CA 0.251 63.186 63.100 -0.275 0.000 1.000 87 P CB -0.123 31.053 31.700 -0.874 0.000 1.562 88 V N -3.326 116.570 119.914 -0.031 0.000 3.074 88 V HA 0.603 4.725 4.120 0.002 0.000 0.314 88 V C -0.488 175.574 176.094 -0.054 0.000 1.117 88 V CA -1.252 61.026 62.300 -0.037 0.000 1.014 88 V CB 2.141 33.954 31.823 -0.017 0.000 1.057 88 V HN -0.138 nan 8.190 nan 0.000 0.438 89 N N 1.267 119.906 118.700 -0.101 0.000 2.434 89 N HA 0.528 5.269 4.740 0.002 0.000 0.272 89 N C -0.829 174.550 175.510 -0.217 0.000 1.040 89 N CA -0.112 52.852 53.050 -0.142 0.000 0.956 89 N CB 2.069 40.469 38.487 -0.146 0.000 1.108 89 N HN 0.883 nan 8.380 nan 0.000 0.481 90 V N 0.837 120.626 119.914 -0.208 0.000 2.444 90 V HA 0.780 4.901 4.120 0.002 0.000 0.294 90 V C -0.474 175.426 176.094 -0.323 0.000 1.022 90 V CA -0.660 61.496 62.300 -0.239 0.000 0.850 90 V CB 0.985 32.766 31.823 -0.070 0.000 0.992 90 V HN 0.705 nan 8.190 nan 0.000 0.426 91 A N 7.133 129.699 122.820 -0.423 0.000 2.306 91 A HA 0.853 5.174 4.320 0.002 0.000 0.314 91 A C -0.561 176.788 177.584 -0.392 0.000 1.164 91 A CA -0.769 50.920 52.037 -0.580 0.000 0.822 91 A CB 0.870 19.198 19.000 -1.120 0.000 1.130 91 A HN 1.007 nan 8.150 nan 0.000 0.496 92 L N 2.847 123.862 121.223 -0.347 0.000 2.309 92 L HA 0.495 4.836 4.340 0.002 0.000 0.282 92 L C 0.113 177.036 176.870 0.089 0.000 1.036 92 L CA -0.419 54.305 54.840 -0.192 0.000 0.806 92 L CB 1.281 43.117 42.059 -0.372 0.000 1.220 92 L HN 0.861 nan 8.230 nan 0.000 0.429 93 H N 1.447 120.554 119.070 0.061 0.000 2.895 93 H HA 0.438 4.995 4.556 0.002 0.000 0.373 93 H C -1.321 174.055 175.328 0.081 0.000 1.174 93 H CA -0.497 55.597 56.048 0.076 0.000 1.144 93 H CB 2.542 32.310 29.762 0.012 0.000 1.793 93 H HN 0.684 nan 8.280 nan 0.000 0.551 94 T N 1.162 115.412 114.554 -0.508 0.000 2.824 94 T HA 0.224 4.575 4.350 0.002 0.000 0.280 94 T C -0.004 174.487 174.700 -0.348 0.000 0.995 94 T CA -0.951 60.975 62.100 -0.291 0.000 1.009 94 T CB 2.175 70.825 68.868 -0.363 0.000 0.955 94 T HN 0.465 nan 8.240 nan 0.000 0.452 95 D N -0.089 120.351 120.400 0.067 0.000 2.506 95 D HA 0.141 4.782 4.640 0.002 0.000 0.272 95 D C 0.294 176.724 176.300 0.217 0.000 1.214 95 D CA -0.588 53.506 54.000 0.157 0.000 1.067 95 D CB 0.383 41.335 40.800 0.253 0.000 1.117 95 D HN 0.636 nan 8.370 nan 0.000 0.578 96 H N -0.150 119.058 119.070 0.230 0.000 3.103 96 H HA -0.150 4.407 4.556 0.002 0.000 0.245 96 H C -0.143 175.285 175.328 0.168 0.000 0.777 96 H CA 0.500 56.649 56.048 0.168 0.000 1.463 96 H CB -0.345 29.485 29.762 0.113 0.000 1.332 96 H HN 0.110 nan 8.280 nan 0.000 0.489 97 C N 8.290 127.764 119.300 0.291 0.000 2.356 97 C HA 0.356 4.817 4.460 0.002 0.000 0.324 97 C C -2.052 173.127 174.990 0.315 0.000 1.167 97 C CA -1.681 57.523 59.018 0.310 0.000 1.420 97 C CB 0.516 28.480 27.740 0.373 0.000 2.036 97 C HN 0.610 nan 8.230 nan 0.000 0.435 98 P HA 0.171 nan 4.420 nan 0.000 0.279 98 P C 0.473 178.012 177.300 0.398 0.000 1.282 98 P CA -0.096 63.140 63.100 0.228 0.000 0.788 98 P CB 0.853 32.621 31.700 0.115 0.000 1.139 99 K N 0.421 121.086 120.400 0.441 0.000 2.063 99 K HA -0.196 4.125 4.320 0.002 0.000 0.208 99 K C 1.239 177.942 176.600 0.170 0.000 1.048 99 K CA 2.281 58.794 56.287 0.377 0.000 0.928 99 K CB -0.529 32.163 32.500 0.319 0.000 0.713 99 K HN 0.465 nan 8.250 nan 0.000 0.442 100 D N -0.278 120.201 120.400 0.132 0.000 2.363 100 D HA -0.088 4.553 4.640 0.002 0.000 0.226 100 D C 0.713 177.055 176.300 0.070 0.000 1.020 100 D CA 0.747 54.793 54.000 0.077 0.000 0.892 100 D CB 0.182 41.016 40.800 0.056 0.000 0.900 100 D HN 0.214 nan 8.370 nan 0.000 0.531 101 K N -0.369 120.092 120.400 0.102 0.000 2.374 101 K HA 0.278 4.599 4.320 0.002 0.000 0.202 101 K C 1.797 178.470 176.600 0.122 0.000 1.040 101 K CA -0.251 56.094 56.287 0.097 0.000 1.085 101 K CB 0.646 33.200 32.500 0.090 0.000 0.873 101 K HN 0.054 nan 8.250 nan 0.000 0.539 102 L N 1.340 122.625 121.223 0.103 0.000 2.042 102 L HA -0.243 4.098 4.340 0.002 0.000 0.210 102 L C 1.359 178.231 176.870 0.003 0.000 1.076 102 L CA 1.354 56.218 54.840 0.041 0.000 0.749 102 L CB -0.214 41.809 42.059 -0.059 0.000 0.893 102 L HN 0.204 nan 8.230 nan 0.000 0.432 103 D N -0.919 119.483 120.400 0.003 0.000 2.310 103 D HA -0.090 4.551 4.640 0.002 0.000 0.212 103 D C 1.863 178.172 176.300 0.015 0.000 0.965 103 D CA 1.365 55.361 54.000 -0.006 0.000 0.879 103 D CB 0.117 40.912 40.800 -0.008 0.000 0.921 103 D HN 0.371 nan 8.370 nan 0.000 0.510 104 S N -2.178 113.551 115.700 0.048 0.000 2.650 104 S HA 0.196 4.667 4.470 0.002 0.000 0.240 104 S C 0.822 175.515 174.600 0.155 0.000 1.007 104 S CA -0.688 57.553 58.200 0.068 0.000 0.984 104 S CB 0.275 63.503 63.200 0.046 0.000 0.910 104 S HN 0.373 nan 8.310 nan 0.000 0.509 105 Y N -0.255 120.016 120.300 -0.049 0.000 3.141 105 Y HA 0.250 4.801 4.550 0.002 0.000 0.143 105 Y C 1.736 177.544 175.900 -0.153 0.000 0.894 105 Y CA -0.054 58.003 58.100 -0.073 0.000 1.894 105 Y CB -0.130 38.306 38.460 -0.040 0.000 1.324 105 Y HN -0.005 nan 8.280 nan 0.000 0.280 106 V N 2.410 122.194 119.914 -0.217 0.000 2.295 106 V HA -0.285 3.837 4.120 0.002 0.000 0.246 106 V C 2.155 178.019 176.094 -0.383 0.000 1.049 106 V CA 2.398 64.414 62.300 -0.474 0.000 1.024 106 V CB -0.673 30.989 31.823 -0.268 0.000 0.648 106 V HN 0.378 nan 8.190 nan 0.000 0.447 107 R N -0.053 120.328 120.500 -0.197 0.000 2.073 107 R HA -0.128 4.213 4.340 0.002 0.000 0.234 107 R C 0.215 176.444 176.300 -0.120 0.000 1.134 107 R CA 1.961 57.974 56.100 -0.145 0.000 0.952 107 R CB -1.828 28.412 30.300 -0.100 0.000 0.850 107 R HN 0.473 nan 8.270 nan 0.000 0.433 108 P HA -0.127 nan 4.420 nan 0.000 0.217 108 P C 1.281 178.540 177.300 -0.068 0.000 1.150 108 P CA 1.226 64.292 63.100 -0.056 0.000 0.832 108 P CB -0.058 31.630 31.700 -0.019 0.000 0.787 109 L N -1.620 119.508 121.223 -0.159 0.000 2.093 109 L HA -0.132 4.210 4.340 0.002 0.000 0.208 109 L C 2.520 179.364 176.870 -0.042 0.000 1.085 109 L CA 1.101 55.864 54.840 -0.128 0.000 0.755 109 L CB -0.883 40.958 42.059 -0.363 0.000 0.904 109 L HN -0.041 nan 8.230 nan 0.000 0.435 110 L N -0.300 120.829 121.223 -0.156 0.000 2.012 110 L HA -0.229 4.112 4.340 0.002 0.000 0.210 110 L C 2.861 179.746 176.870 0.024 0.000 1.073 110 L CA 1.312 56.142 54.840 -0.017 0.000 0.748 110 L CB -0.575 41.444 42.059 -0.066 0.000 0.891 110 L HN 0.264 nan 8.230 nan 0.000 0.431 111 A N -0.007 122.809 122.820 -0.008 0.000 1.933 111 A HA -0.192 4.129 4.320 0.002 0.000 0.218 111 A C 2.158 179.759 177.584 0.029 0.000 1.175 111 A CA 1.458 53.499 52.037 0.008 0.000 0.628 111 A CB -0.633 18.363 19.000 -0.006 0.000 0.814 111 A HN 0.379 nan 8.150 nan 0.000 0.444 112 I N -0.395 120.200 120.570 0.041 0.000 2.179 112 I HA -0.235 3.936 4.170 0.002 0.000 0.242 112 I C 2.676 178.837 176.117 0.074 0.000 1.088 112 I CA 1.547 62.882 61.300 0.058 0.000 1.357 112 I CB -0.228 37.820 38.000 0.080 0.000 1.051 112 I HN 0.225 nan 8.210 nan 0.000 0.409 113 S N 0.500 116.265 115.700 0.109 0.000 2.383 113 S HA -0.118 4.353 4.470 0.002 0.000 0.227 113 S C 2.229 176.877 174.600 0.080 0.000 1.026 113 S CA 1.183 59.452 58.200 0.114 0.000 0.981 113 S CB -0.303 63.000 63.200 0.172 0.000 0.818 113 S HN 0.535 nan 8.310 nan 0.000 0.472 114 A N 1.099 123.959 122.820 0.068 0.000 1.933 114 A HA -0.198 4.123 4.320 0.002 0.000 0.218 114 A C 2.070 179.678 177.584 0.039 0.000 1.175 114 A CA 1.767 53.834 52.037 0.050 0.000 0.628 114 A CB -0.661 18.361 19.000 0.038 0.000 0.814 114 A HN 0.528 nan 8.150 nan 0.000 0.444 115 Q N -0.566 119.255 119.800 0.035 0.000 2.079 115 Q HA -0.160 4.181 4.340 0.002 0.000 0.200 115 Q C 2.285 178.301 176.000 0.026 0.000 0.974 115 Q CA 1.627 57.446 55.803 0.027 0.000 0.840 115 Q CB -0.079 28.673 28.738 0.023 0.000 0.898 115 Q HN 0.672 nan 8.270 nan 0.000 0.430 116 R N -0.798 119.721 120.500 0.031 0.000 2.091 116 R HA -0.131 4.210 4.340 0.002 0.000 0.238 116 R C 2.281 178.598 176.300 0.029 0.000 1.136 116 R CA 1.538 57.654 56.100 0.027 0.000 0.959 116 R CB -0.329 29.988 30.300 0.029 0.000 0.856 116 R HN 0.149 nan 8.270 nan 0.000 0.437 117 V N 0.276 120.212 119.914 0.037 0.000 2.244 117 V HA -0.297 3.824 4.120 0.002 0.000 0.244 117 V C 2.122 178.234 176.094 0.030 0.000 1.042 117 V CA 1.867 64.189 62.300 0.037 0.000 1.006 117 V CB -0.639 31.212 31.823 0.046 0.000 0.641 117 V HN 0.590 nan 8.190 nan 0.000 0.446 118 S N 0.212 115.928 115.700 0.027 0.000 2.788 118 S HA -0.470 4.001 4.470 0.002 0.000 0.446 118 S C 1.599 176.210 174.600 0.018 0.000 1.224 118 S CA 2.669 60.883 58.200 0.022 0.000 2.279 118 S CB -0.785 62.428 63.200 0.021 0.000 1.802 118 S HN 0.532 nan 8.310 nan 0.000 0.487 119 K N 1.738 122.149 120.400 0.018 0.000 2.387 119 K HA 0.371 4.692 4.320 0.002 0.000 0.198 119 K C 1.467 178.076 176.600 0.015 0.000 1.022 119 K CA 0.838 57.134 56.287 0.015 0.000 1.128 119 K CB -0.297 32.210 32.500 0.012 0.000 0.853 119 K HN 1.089 nan 8.250 nan 0.000 0.523 120 G N 0.643 109.454 108.800 0.019 0.000 2.141 120 G HA2 -0.218 3.743 3.960 0.002 0.000 0.231 120 G HA3 -0.218 3.743 3.960 0.002 0.000 0.231 120 G C 0.479 175.391 174.900 0.021 0.000 0.984 120 G CA 0.043 45.155 45.100 0.019 0.000 0.660 120 G HN 0.545 nan 8.290 nan 0.000 0.525 121 G N -0.865 107.948 108.800 0.023 0.000 2.613 121 G HA2 0.589 4.550 3.960 0.002 0.000 0.303 121 G HA3 0.589 4.550 3.960 0.002 0.000 0.303 121 G C -0.263 174.658 174.900 0.034 0.000 1.312 121 G CA -0.547 44.569 45.100 0.025 0.000 1.036 121 G HN 0.230 nan 8.290 nan 0.000 0.513 122 N N 0.470 119.194 118.700 0.040 0.000 2.472 122 N HA 0.472 5.213 4.740 0.002 0.000 0.289 122 N C -2.394 173.154 175.510 0.062 0.000 1.156 122 N CA -1.249 51.831 53.050 0.052 0.000 0.940 122 N CB 1.823 40.341 38.487 0.052 0.000 1.200 122 N HN 0.214 nan 8.380 nan 0.000 0.511 123 P HA -0.003 nan 4.420 nan 0.000 0.270 123 P C 0.960 178.320 177.300 0.100 0.000 1.223 123 P CA -0.362 62.795 63.100 0.095 0.000 0.785 123 P CB 1.028 32.794 31.700 0.111 0.000 0.923 124 L N 1.622 122.912 121.223 0.111 0.000 2.072 124 L HA 0.129 4.470 4.340 0.002 0.000 0.205 124 L C 0.636 177.488 176.870 -0.030 0.000 1.079 124 L CA 1.681 56.545 54.840 0.040 0.000 0.752 124 L CB -0.614 41.485 42.059 0.066 0.000 0.906 124 L HN 0.199 nan 8.230 nan 0.000 0.436 125 F N -1.392 118.595 119.950 0.061 0.000 2.470 125 F HA 0.370 4.898 4.527 0.002 0.000 0.329 125 F C 1.148 176.863 175.800 -0.141 0.000 1.072 125 F CA -0.545 57.410 58.000 -0.075 0.000 0.989 125 F CB 1.423 40.277 39.000 -0.245 0.000 1.193 125 F HN -0.215 nan 8.300 nan 0.000 0.481 126 Q N 0.347 120.133 119.800 -0.024 0.000 2.384 126 Q HA 0.193 4.535 4.340 0.002 0.000 0.207 126 Q C -0.470 175.608 176.000 0.130 0.000 0.904 126 Q CA 0.067 55.848 55.803 -0.037 0.000 0.933 126 Q CB 0.576 29.120 28.738 -0.324 0.000 1.077 126 Q HN 0.574 nan 8.270 nan 0.000 0.522 127 S N -0.867 114.884 115.700 0.085 0.000 2.570 127 S HA 0.618 5.089 4.470 0.002 0.000 0.270 127 S C -1.199 173.307 174.600 -0.156 0.000 1.149 127 S CA -1.070 57.237 58.200 0.178 0.000 0.837 127 S CB 1.635 65.163 63.200 0.547 0.000 1.124 127 S HN 0.078 nan 8.310 nan 0.000 0.465 128 H N 0.744 119.875 119.070 0.101 0.000 2.806 128 H HA 0.477 5.035 4.556 0.002 0.000 0.367 128 H C -1.155 174.169 175.328 -0.007 0.000 1.136 128 H CA -0.628 55.338 56.048 -0.136 0.000 1.178 128 H CB 1.939 31.627 29.762 -0.123 0.000 1.718 128 H HN 0.708 nan 8.280 nan 0.000 0.540 129 M N 3.205 122.828 119.600 0.039 0.000 2.157 129 M HA 0.165 4.646 4.480 0.002 0.000 0.354 129 M C -0.849 175.604 176.300 0.255 0.000 1.170 129 M CA -0.595 54.811 55.300 0.177 0.000 1.060 129 M CB 1.501 34.180 32.600 0.132 0.000 1.615 129 M HN 0.614 nan 8.290 nan 0.000 0.460 130 W N 7.332 128.683 121.300 0.085 0.000 2.308 130 W HA 0.256 4.918 4.660 0.002 0.000 0.311 130 W C -1.284 175.278 176.519 0.072 0.000 1.088 130 W CA -0.658 56.726 57.345 0.066 0.000 1.309 130 W CB 0.743 30.234 29.460 0.051 0.000 1.229 130 W HN 0.592 nan 8.180 nan 0.000 0.427 131 D N 4.690 124.928 120.400 -0.270 0.000 2.485 131 D HA 0.246 4.887 4.640 0.002 0.000 0.221 131 D C 0.922 176.577 176.300 -1.075 0.000 1.112 131 D CA -0.309 53.382 54.000 -0.515 0.000 0.911 131 D CB 0.894 41.662 40.800 -0.054 0.000 1.019 131 D HN 0.559 nan 8.370 nan 0.000 0.516 132 G N 1.543 109.354 108.800 -1.649 0.000 3.284 132 G HA2 -0.060 3.901 3.960 0.002 0.000 0.236 132 G HA3 -0.060 3.901 3.960 0.002 0.000 0.236 132 G C 1.329 175.940 174.900 -0.482 0.000 1.158 132 G CA 0.280 44.593 45.100 -1.312 0.000 0.774 132 G HN 0.442 nan 8.290 nan 0.000 0.545 133 S N 0.105 115.576 115.700 -0.382 0.000 2.469 133 S HA 0.077 4.548 4.470 0.002 0.000 0.238 133 S C 2.237 176.753 174.600 -0.141 0.000 0.998 133 S CA 1.059 59.128 58.200 -0.219 0.000 0.957 133 S CB -0.023 63.065 63.200 -0.187 0.000 0.764 133 S HN 0.410 nan 8.310 nan 0.000 0.514 134 A N 1.047 123.793 122.820 -0.125 0.000 2.218 134 A HA 0.501 4.822 4.320 0.002 0.000 0.209 134 A C 1.013 178.579 177.584 -0.030 0.000 1.168 134 A CA 0.392 52.390 52.037 -0.064 0.000 0.804 134 A CB -0.438 18.537 19.000 -0.043 0.000 0.834 134 A HN 0.836 nan 8.150 nan 0.000 0.482 135 V N -4.182 115.718 119.914 -0.023 0.000 2.994 135 V HA 0.658 4.779 4.120 0.002 0.000 0.318 135 V C -3.104 172.996 176.094 0.010 0.000 1.085 135 V CA -2.874 59.440 62.300 0.023 0.000 0.998 135 V CB 0.964 32.844 31.823 0.095 0.000 1.063 135 V HN 0.044 nan 8.190 nan 0.000 0.447 136 P HA 0.197 nan 4.420 nan 0.000 0.267 136 P C 0.738 178.048 177.300 0.017 0.000 1.200 136 P CA -0.079 63.027 63.100 0.011 0.000 0.772 136 P CB 0.467 32.177 31.700 0.017 0.000 0.855 137 I N 2.050 122.619 120.570 -0.001 0.000 2.248 137 I HA -0.273 3.898 4.170 0.002 0.000 0.248 137 I C 1.348 177.481 176.117 0.026 0.000 1.107 137 I CA 1.920 63.218 61.300 -0.003 0.000 1.373 137 I CB -0.505 37.482 38.000 -0.022 0.000 1.055 137 I HN 0.290 nan 8.210 nan 0.000 0.418 138 D N 0.050 120.466 120.400 0.028 0.000 2.144 138 D HA -0.230 4.411 4.640 0.002 0.000 0.200 138 D C 2.036 178.368 176.300 0.053 0.000 0.978 138 D CA 1.428 55.449 54.000 0.034 0.000 0.833 138 D CB -0.146 40.668 40.800 0.024 0.000 0.961 138 D HN 0.613 nan 8.370 nan 0.000 0.470 139 E N 0.699 120.938 120.200 0.066 0.000 2.072 139 E HA -0.191 4.161 4.350 0.002 0.000 0.190 139 E C 1.933 178.639 176.600 0.177 0.000 0.982 139 E CA 0.612 57.068 56.400 0.094 0.000 0.803 139 E CB 0.072 29.826 29.700 0.091 0.000 0.755 139 E HN -0.030 nan 8.360 nan 0.000 0.453 140 N N 0.683 119.505 118.700 0.204 0.000 2.037 140 N HA -0.193 4.548 4.740 0.002 0.000 0.196 140 N C 1.691 177.427 175.510 0.377 0.000 1.034 140 N CA 1.276 54.526 53.050 0.333 0.000 0.861 140 N CB -0.335 38.203 38.487 0.085 0.000 1.039 140 N HN 0.195 nan 8.380 nan 0.000 0.427 141 L N 0.569 121.898 121.223 0.177 0.000 2.313 141 L HA 0.196 4.537 4.340 0.002 0.000 0.214 141 L C 2.288 179.203 176.870 0.074 0.000 1.119 141 L CA 1.019 55.928 54.840 0.115 0.000 0.809 141 L CB -1.426 40.663 42.059 0.051 0.000 0.933 141 L HN 0.221 nan 8.230 nan 0.000 0.449 142 A N -0.194 122.664 122.820 0.064 0.000 1.855 142 A HA -0.158 4.163 4.320 0.002 0.000 0.215 142 A C 2.293 179.861 177.584 -0.026 0.000 1.191 142 A CA 1.567 53.612 52.037 0.014 0.000 0.613 142 A CB -0.563 18.443 19.000 0.011 0.000 0.829 142 A HN 0.322 nan 8.150 nan 0.000 0.442 143 I N -0.078 120.469 120.570 -0.038 0.000 2.163 143 I HA -0.302 3.869 4.170 0.002 0.000 0.243 143 I C 2.999 178.952 176.117 -0.272 0.000 1.085 143 I CA 1.087 62.236 61.300 -0.251 0.000 1.347 143 I CB -0.422 37.269 38.000 -0.515 0.000 1.044 143 I HN 0.364 nan 8.210 nan 0.000 0.408 144 A N 0.138 122.949 122.820 -0.015 0.000 1.892 144 A HA -0.328 3.993 4.320 0.002 0.000 0.218 144 A C 2.332 179.917 177.584 0.001 0.000 1.188 144 A CA 2.179 54.276 52.037 0.101 0.000 0.631 144 A CB -0.836 18.320 19.000 0.259 0.000 0.822 144 A HN 0.535 nan 8.150 nan 0.000 0.447 145 Q N -0.868 118.921 119.800 -0.019 0.000 2.084 145 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 145 Q C 2.204 178.182 176.000 -0.036 0.000 0.978 145 Q CA 1.752 57.534 55.803 -0.034 0.000 0.844 145 Q CB -0.174 28.540 28.738 -0.041 0.000 0.898 145 Q HN 0.747 nan 8.270 nan 0.000 0.426 146 E N 0.545 120.708 120.200 -0.062 0.000 2.047 146 E HA -0.181 4.170 4.350 0.002 0.000 0.191 146 E C 2.034 178.595 176.600 -0.066 0.000 0.987 146 E CA 0.989 57.349 56.400 -0.068 0.000 0.799 146 E CB -0.260 29.383 29.700 -0.094 0.000 0.752 146 E HN 0.483 nan 8.360 nan 0.000 0.449 147 L N 0.838 122.001 121.223 -0.100 0.000 2.093 147 L HA -0.127 4.214 4.340 0.002 0.000 0.208 147 L C 2.835 179.713 176.870 0.014 0.000 1.085 147 L CA 0.607 55.404 54.840 -0.072 0.000 0.755 147 L CB -0.361 41.619 42.059 -0.132 0.000 0.904 147 L HN 0.222 nan 8.230 nan 0.000 0.435 148 L N 0.234 121.478 121.223 0.036 0.000 2.017 148 L HA -0.276 4.065 4.340 0.002 0.000 0.208 148 L C 2.729 179.648 176.870 0.081 0.000 1.073 148 L CA 1.676 56.567 54.840 0.086 0.000 0.745 148 L CB -0.275 41.835 42.059 0.084 0.000 0.894 148 L HN 0.313 nan 8.230 nan 0.000 0.432 149 K N -0.219 120.212 120.400 0.051 0.000 2.032 149 K HA -0.219 4.102 4.320 0.002 0.000 0.209 149 K C 1.986 178.614 176.600 0.046 0.000 1.048 149 K CA 1.575 57.892 56.287 0.049 0.000 0.927 149 K CB -0.129 32.386 32.500 0.026 0.000 0.712 149 K HN 0.392 nan 8.250 nan 0.000 0.441 150 A N 0.985 123.823 122.820 0.030 0.000 1.877 150 A HA -0.108 4.213 4.320 0.002 0.000 0.216 150 A C 2.334 179.954 177.584 0.059 0.000 1.186 150 A CA 1.956 54.011 52.037 0.030 0.000 0.620 150 A CB -0.850 18.151 19.000 0.003 0.000 0.822 150 A HN 0.514 nan 8.150 nan 0.000 0.443 151 A N -0.101 122.768 122.820 0.081 0.000 1.858 151 A HA 0.156 4.477 4.320 0.002 0.000 0.216 151 A C 2.550 180.202 177.584 0.112 0.000 1.190 151 A CA 2.239 54.349 52.037 0.121 0.000 0.617 151 A CB -1.183 17.909 19.000 0.154 0.000 0.827 151 A HN 1.123 nan 8.150 nan 0.000 0.443 152 A N -0.090 122.794 122.820 0.105 0.000 1.908 152 A HA 0.083 4.404 4.320 0.002 0.000 0.218 152 A C 2.484 180.115 177.584 0.078 0.000 1.181 152 A CA 2.312 54.407 52.037 0.096 0.000 0.627 152 A CB -1.072 17.988 19.000 0.099 0.000 0.818 152 A HN 1.183 nan 8.150 nan 0.000 0.445 153 A N -0.676 122.185 122.820 0.069 0.000 2.019 153 A HA 0.226 4.548 4.320 0.002 0.000 0.219 153 A C 2.106 179.726 177.584 0.059 0.000 1.164 153 A CA 1.786 53.857 52.037 0.057 0.000 0.644 153 A CB -0.605 18.423 19.000 0.046 0.000 0.805 153 A HN 1.162 nan 8.150 nan 0.000 0.449 154 A N -1.246 121.618 122.820 0.073 0.000 2.379 154 A HA 0.399 4.720 4.320 0.002 0.000 0.236 154 A C 0.781 178.418 177.584 0.088 0.000 1.272 154 A CA 0.408 52.494 52.037 0.081 0.000 0.886 154 A CB -0.419 18.640 19.000 0.097 0.000 0.962 154 A HN 0.455 nan 8.150 nan 0.000 0.504 155 K N -0.837 119.613 120.400 0.084 0.000 3.117 155 K HA -0.154 4.167 4.320 0.002 0.000 0.269 155 K C -0.743 175.923 176.600 0.110 0.000 1.098 155 K CA 0.916 57.255 56.287 0.086 0.000 0.785 155 K CB -1.940 30.604 32.500 0.073 0.000 1.242 155 K HN 0.578 nan 8.250 nan 0.000 0.491 156 I N 1.029 121.673 120.570 0.124 0.000 2.509 156 I HA 0.382 4.554 4.170 0.002 0.000 0.293 156 I C 0.468 176.682 176.117 0.162 0.000 1.020 156 I CA -1.123 60.265 61.300 0.146 0.000 1.088 156 I CB 1.745 39.835 38.000 0.150 0.000 1.267 156 I HN 0.014 nan 8.210 nan 0.000 0.430 157 I N 5.785 126.471 120.570 0.194 0.000 2.428 157 I HA 0.182 4.353 4.170 0.002 0.000 0.289 157 I C -0.402 175.852 176.117 0.228 0.000 1.019 157 I CA -0.525 60.883 61.300 0.180 0.000 1.351 157 I CB 1.378 39.442 38.000 0.107 0.000 1.412 157 I HN 0.313 nan 8.210 nan 0.000 0.513 158 L N 7.089 128.460 121.223 0.246 0.000 2.289 158 L HA 0.336 4.677 4.340 0.002 0.000 0.285 158 L C -0.033 177.030 176.870 0.321 0.000 1.049 158 L CA 0.137 55.147 54.840 0.283 0.000 0.804 158 L CB 1.108 43.326 42.059 0.265 0.000 1.195 158 L HN 0.569 nan 8.230 nan 0.000 0.428 159 E N 5.357 125.762 120.200 0.341 0.000 2.191 159 E HA 0.538 4.890 4.350 0.002 0.000 0.278 159 E C -0.987 175.781 176.600 0.280 0.000 0.972 159 E CA -0.673 55.926 56.400 0.332 0.000 0.804 159 E CB 1.185 31.125 29.700 0.400 0.000 1.110 159 E HN 0.648 nan 8.360 nan 0.000 0.394 160 I N -0.083 120.624 120.570 0.229 0.000 3.067 160 I HA 0.639 4.811 4.170 0.002 0.000 0.312 160 I C -0.885 175.230 176.117 -0.003 0.000 1.073 160 I CA -0.951 60.406 61.300 0.094 0.000 1.016 160 I CB 2.143 40.208 38.000 0.109 0.000 1.227 160 I HN 0.497 nan 8.210 nan 0.000 0.456 161 E N 3.386 123.488 120.200 -0.163 0.000 2.256 161 E HA 0.604 4.955 4.350 0.002 0.000 0.268 161 E C -1.539 174.937 176.600 -0.206 0.000 0.877 161 E CA -0.918 55.376 56.400 -0.177 0.000 0.757 161 E CB 2.460 32.022 29.700 -0.230 0.000 1.183 161 E HN 0.721 nan 8.360 nan 0.000 0.418 162 I N 1.246 121.706 120.570 -0.183 0.000 2.418 162 I HA 0.879 5.050 4.170 0.002 0.000 0.287 162 I C 0.080 176.069 176.117 -0.213 0.000 1.008 162 I CA -0.439 60.734 61.300 -0.211 0.000 1.104 162 I CB 1.478 39.325 38.000 -0.254 0.000 1.264 162 I HN 0.698 nan 8.210 nan 0.000 0.438 163 G N 3.590 112.279 108.800 -0.184 0.000 2.692 163 G HA2 -0.004 3.957 3.960 0.002 0.000 0.686 163 G HA3 -0.004 3.957 3.960 0.002 0.000 0.686 163 G C -1.263 173.536 174.900 -0.168 0.000 1.243 163 G CA -0.336 44.665 45.100 -0.166 0.000 0.782 163 G HN 1.103 nan 8.290 nan 0.000 0.625 164 V N 1.960 121.778 119.914 -0.160 0.000 2.439 164 V HA 0.665 4.786 4.120 0.002 0.000 0.282 164 V C 0.745 176.716 176.094 -0.206 0.000 1.039 164 V CA -0.442 61.766 62.300 -0.155 0.000 0.913 164 V CB 1.476 33.227 31.823 -0.120 0.000 0.983 164 V HN 1.209 nan 8.190 nan 0.000 0.460 165 V N 7.159 126.950 119.914 -0.206 0.000 2.530 165 V HA 0.466 4.587 4.120 0.002 0.000 0.282 165 V C 1.211 177.153 176.094 -0.254 0.000 1.048 165 V CA 0.319 62.432 62.300 -0.311 0.000 0.997 165 V CB 0.776 32.328 31.823 -0.452 0.000 0.987 165 V HN 1.064 nan 8.190 nan 0.000 0.477 166 G N 2.983 111.624 108.800 -0.265 0.000 2.606 166 G HA2 0.550 4.511 3.960 0.002 0.000 0.252 166 G HA3 0.550 4.511 3.960 0.002 0.000 0.252 166 G C 0.179 175.038 174.900 -0.069 0.000 1.206 166 G CA 0.284 45.283 45.100 -0.168 0.000 0.861 166 G HN 1.119 nan 8.290 nan 0.000 0.561 180 L N 0.466 121.684 121.223 -0.008 0.000 2.607 180 L HA 0.275 4.617 4.340 0.002 0.000 0.228 180 L C -0.492 176.030 176.870 -0.580 0.000 1.123 180 L CA 0.391 54.949 54.840 -0.469 0.000 0.890 180 L CB 0.138 41.720 42.059 -0.795 0.000 1.103 180 L HN 0.245 nan 8.230 nan 0.000 0.468 181 Y N -1.773 118.478 120.300 -0.082 0.000 3.725 181 Y HA -0.127 4.424 4.550 0.002 0.000 0.250 181 Y C 0.292 176.151 175.900 -0.069 0.000 2.080 181 Y CA -0.793 57.277 58.100 -0.049 0.000 1.736 181 Y CB -1.267 37.166 38.460 -0.045 0.000 1.735 181 Y HN -0.110 nan 8.280 nan 0.000 0.533 182 T N 1.925 116.493 114.554 0.023 0.000 2.908 182 T HA 0.221 4.573 4.350 0.002 0.000 0.301 182 T C 0.541 175.184 174.700 -0.094 0.000 1.019 182 T CA 0.633 62.634 62.100 -0.165 0.000 1.152 182 T CB 0.792 69.389 68.868 -0.451 0.000 0.966 182 T HN 0.494 nan 8.240 nan 0.000 0.540 183 S N 3.447 119.069 115.700 -0.130 0.000 2.616 183 S HA 0.356 4.827 4.470 0.002 0.000 0.277 183 S C -1.868 172.783 174.600 0.086 0.000 1.234 183 S CA -1.561 56.639 58.200 -0.001 0.000 1.028 183 S CB 1.330 64.524 63.200 -0.010 0.000 0.988 183 S HN 0.265 nan 8.310 nan 0.000 0.522 184 P HA -0.166 nan 4.420 nan 0.000 0.216 184 P C 1.270 178.703 177.300 0.222 0.000 1.157 184 P CA 1.441 64.711 63.100 0.284 0.000 0.880 184 P CB 0.058 31.855 31.700 0.160 0.000 0.791 185 E N -1.104 119.165 120.200 0.115 0.000 2.274 185 E HA -0.169 4.182 4.350 0.002 0.000 0.194 185 E C 1.271 177.913 176.600 0.071 0.000 0.996 185 E CA 0.694 57.148 56.400 0.091 0.000 0.840 185 E CB -0.225 29.507 29.700 0.054 0.000 0.772 185 E HN 0.169 nan 8.360 nan 0.000 0.491 186 D N -0.215 120.186 120.400 0.002 0.000 2.117 186 D HA -0.137 4.504 4.640 0.002 0.000 0.198 186 D C 1.481 177.758 176.300 -0.037 0.000 0.982 186 D CA 0.793 54.743 54.000 -0.082 0.000 0.828 186 D CB -0.271 40.393 40.800 -0.226 0.000 0.967 186 D HN 0.173 nan 8.370 nan 0.000 0.464 187 F N 1.430 121.429 119.950 0.083 0.000 2.095 187 F HA -0.118 4.411 4.527 0.002 0.000 0.298 187 F C 2.423 178.391 175.800 0.281 0.000 1.104 187 F CA 1.107 59.215 58.000 0.180 0.000 1.232 187 F CB -0.555 38.579 39.000 0.223 0.000 0.987 187 F HN 0.012 nan 8.300 nan 0.000 0.475 188 E N 0.689 121.108 120.200 0.364 0.000 2.023 188 E HA -0.252 4.099 4.350 0.002 0.000 0.196 188 E C 2.174 178.888 176.600 0.190 0.000 1.003 188 E CA 1.601 58.145 56.400 0.240 0.000 0.809 188 E CB -0.116 29.681 29.700 0.162 0.000 0.755 188 E HN 0.340 nan 8.360 nan 0.000 0.449 189 K N -0.301 120.184 120.400 0.142 0.000 2.103 189 K HA -0.121 4.200 4.320 0.002 0.000 0.207 189 K C 2.268 178.935 176.600 0.111 0.000 1.048 189 K CA 1.827 58.172 56.287 0.097 0.000 0.930 189 K CB -0.178 32.356 32.500 0.057 0.000 0.716 189 K HN 0.190 nan 8.250 nan 0.000 0.444 190 T N 1.834 116.484 114.554 0.160 0.000 2.652 190 T HA -0.124 4.227 4.350 0.002 0.000 0.267 190 T C 1.812 176.651 174.700 0.233 0.000 1.039 190 T CA 1.027 63.234 62.100 0.177 0.000 1.153 190 T CB -0.095 68.915 68.868 0.235 0.000 0.863 190 T HN 0.067 nan 8.240 nan 0.000 0.428 191 I N 1.459 122.231 120.570 0.337 0.000 2.226 191 I HA -0.118 4.053 4.170 0.002 0.000 0.245 191 I C 2.424 178.626 176.117 0.141 0.000 1.100 191 I CA 1.472 62.916 61.300 0.239 0.000 1.374 191 I CB -1.074 37.013 38.000 0.145 0.000 1.057 191 I HN 0.428 nan 8.210 nan 0.000 0.413 192 E N 0.805 121.073 120.200 0.114 0.000 2.077 192 E HA -0.184 4.167 4.350 0.002 0.000 0.193 192 E C 2.290 178.911 176.600 0.035 0.000 0.989 192 E CA 1.492 57.933 56.400 0.067 0.000 0.800 192 E CB -0.122 29.614 29.700 0.060 0.000 0.746 192 E HN 0.490 nan 8.360 nan 0.000 0.452 193 A N 0.124 122.960 122.820 0.027 0.000 1.970 193 A HA -0.061 4.261 4.320 0.002 0.000 0.216 193 A C 1.787 179.342 177.584 -0.048 0.000 1.170 193 A CA 0.986 53.015 52.037 -0.014 0.000 0.645 193 A CB 0.177 19.170 19.000 -0.011 0.000 0.816 193 A HN 0.110 nan 8.150 nan 0.000 0.447 194 L N -2.592 118.618 121.223 -0.022 0.000 2.878 194 L HA 0.357 4.698 4.340 0.002 0.000 0.253 194 L C 1.424 178.415 176.870 0.202 0.000 1.135 194 L CA 0.958 55.777 54.840 -0.034 0.000 0.943 194 L CB -0.661 41.184 42.059 -0.357 0.000 1.307 194 L HN 0.604 nan 8.230 nan 0.000 0.545 195 G N 0.698 109.632 108.800 0.223 0.000 2.569 195 G HA2 -0.112 3.849 3.960 0.002 0.000 0.259 195 G HA3 -0.112 3.849 3.960 0.002 0.000 0.259 195 G C 0.343 175.445 174.900 0.337 0.000 1.263 195 G CA 0.295 45.574 45.100 0.299 0.000 0.928 195 G HN 0.709 nan 8.290 nan 0.000 0.572 196 A N -0.954 121.989 122.820 0.205 0.000 2.643 196 A HA 0.750 5.071 4.320 0.002 0.000 0.295 196 A C 1.679 179.243 177.584 -0.034 0.000 1.065 196 A CA 1.405 53.467 52.037 0.042 0.000 0.986 196 A CB -0.348 18.602 19.000 -0.085 0.000 1.212 196 A HN 2.903 nan 8.150 nan 0.000 0.516 197 G N -0.082 108.762 108.800 0.072 0.000 2.278 197 G HA2 -0.233 3.728 3.960 0.002 0.000 0.210 197 G HA3 -0.233 3.728 3.960 0.002 0.000 0.210 197 G C 0.641 175.529 174.900 -0.020 0.000 1.000 197 G CA 0.449 45.544 45.100 -0.008 0.000 0.635 197 G HN 0.460 nan 8.290 nan 0.000 0.495 198 E N 0.984 121.124 120.200 -0.100 0.000 2.265 198 E HA 0.020 4.371 4.350 0.002 0.000 0.196 198 E C 1.482 177.861 176.600 -0.369 0.000 0.996 198 E CA 1.334 57.572 56.400 -0.271 0.000 0.832 198 E CB -0.280 29.149 29.700 -0.451 0.000 0.756 198 E HN 0.711 nan 8.360 nan 0.000 0.491 199 H N -0.299 118.820 119.070 0.081 0.000 2.487 199 H HA 0.491 5.048 4.556 0.002 0.000 0.290 199 H C 0.433 175.820 175.328 0.099 0.000 1.081 199 H CA 0.433 56.530 56.048 0.080 0.000 1.116 199 H CB 0.317 30.126 29.762 0.079 0.000 1.560 199 H HN 0.168 nan 8.280 nan 0.000 0.548 200 G N 1.454 110.341 108.800 0.145 0.000 3.055 200 G HA2 -0.157 3.804 3.960 0.002 0.000 0.685 200 G HA3 -0.157 3.804 3.960 0.002 0.000 0.685 200 G C -0.842 174.169 174.900 0.186 0.000 1.212 200 G CA -1.100 44.090 45.100 0.150 0.000 0.822 200 G HN 0.122 nan 8.290 nan 0.000 0.610 201 K N 0.945 121.405 120.400 0.101 0.000 2.412 201 K HA 0.428 4.749 4.320 0.002 0.000 0.281 201 K C 0.138 176.818 176.600 0.133 0.000 1.027 201 K CA 0.133 56.437 56.287 0.030 0.000 0.989 201 K CB 0.468 32.942 32.500 -0.043 0.000 0.935 201 K HN 0.666 nan 8.250 nan 0.000 0.475 202 Y N 0.107 120.452 120.300 0.075 0.000 2.570 202 Y HA 0.626 5.177 4.550 0.002 0.000 0.345 202 Y C -1.069 174.891 175.900 0.100 0.000 1.014 202 Y CA -1.496 56.669 58.100 0.109 0.000 1.063 202 Y CB 1.012 39.559 38.460 0.145 0.000 1.272 202 Y HN 0.232 nan 8.280 nan 0.000 0.477 203 L N 3.432 124.797 121.223 0.237 0.000 2.329 203 L HA 0.513 4.854 4.340 0.002 0.000 0.279 203 L C -1.247 175.808 176.870 0.308 0.000 1.014 203 L CA -1.115 53.826 54.840 0.169 0.000 0.814 203 L CB 1.942 44.089 42.059 0.147 0.000 1.257 203 L HN 0.650 nan 8.230 nan 0.000 0.424 204 L N 3.270 124.664 121.223 0.285 0.000 2.294 204 L HA 0.583 4.924 4.340 0.002 0.000 0.283 204 L C 0.090 177.164 176.870 0.340 0.000 1.015 204 L CA -0.288 54.740 54.840 0.313 0.000 0.831 204 L CB 1.337 43.551 42.059 0.258 0.000 1.217 204 L HN 0.645 nan 8.230 nan 0.000 0.420 205 A N 5.270 128.231 122.820 0.234 0.000 2.807 205 A HA 0.704 5.025 4.320 0.002 0.000 0.307 205 A C 0.383 178.010 177.584 0.072 0.000 1.532 205 A CA 0.050 52.207 52.037 0.200 0.000 1.215 205 A CB -0.679 18.358 19.000 0.062 0.000 1.127 205 A HN 0.928 nan 8.150 nan 0.000 0.543 206 A N 2.718 125.607 122.820 0.115 0.000 2.328 206 A HA 0.618 4.939 4.320 0.002 0.000 0.284 206 A C 0.801 178.403 177.584 0.029 0.000 1.160 206 A CA 0.182 52.203 52.037 -0.027 0.000 0.818 206 A CB 0.042 19.034 19.000 -0.015 0.000 1.087 206 A HN 1.143 nan 8.150 nan 0.000 0.504 207 T N -0.546 113.973 114.554 -0.058 0.000 2.882 207 T HA 0.591 4.942 4.350 0.002 0.000 0.287 207 T C -0.352 174.341 174.700 -0.013 0.000 0.992 207 T CA -0.308 61.728 62.100 -0.106 0.000 1.076 207 T CB 0.475 69.199 68.868 -0.241 0.000 0.961 207 T HN 1.235 nan 8.240 nan 0.000 0.490 208 F N -0.758 119.024 119.950 -0.280 0.000 2.605 208 F HA 0.677 5.205 4.527 0.002 0.000 0.391 208 F C 0.890 176.512 175.800 -0.296 0.000 1.429 208 F CA -0.760 57.128 58.000 -0.187 0.000 1.138 208 F CB 0.007 38.920 39.000 -0.145 0.000 1.198 208 F HN 1.044 nan 8.300 nan 0.000 0.516 209 G N 0.761 109.022 108.800 -0.898 0.000 2.157 209 G HA2 -0.304 3.657 3.960 0.002 0.000 0.239 209 G HA3 -0.304 3.657 3.960 0.002 0.000 0.239 209 G C -0.291 174.238 174.900 -0.618 0.000 0.982 209 G CA -0.127 44.459 45.100 -0.857 0.000 0.650 209 G HN 0.603 nan 8.290 nan 0.000 0.527 210 N N -0.344 117.898 118.700 -0.762 0.000 2.441 210 N HA 0.440 5.181 4.740 0.002 0.000 0.251 210 N C -0.136 175.151 175.510 -0.372 0.000 1.242 210 N CA 0.416 53.138 53.050 -0.547 0.000 0.898 210 N CB 1.444 39.618 38.487 -0.520 0.000 1.100 210 N HN 0.278 nan 8.380 nan 0.000 0.443 211 V N 0.888 120.674 119.914 -0.215 0.000 2.686 211 V HA 0.184 4.305 4.120 0.002 0.000 0.306 211 V C -0.588 175.513 176.094 0.012 0.000 1.065 211 V CA -0.783 61.426 62.300 -0.152 0.000 0.894 211 V CB 1.343 33.074 31.823 -0.154 0.000 1.004 211 V HN 0.748 nan 8.190 nan 0.000 0.424 212 H N 2.880 122.022 119.070 0.119 0.000 2.803 212 H HA 0.571 5.128 4.556 0.002 0.000 0.330 212 H C 0.777 176.226 175.328 0.201 0.000 1.057 212 H CA 1.391 57.526 56.048 0.144 0.000 1.458 212 H CB 0.927 30.746 29.762 0.094 0.000 1.470 212 H HN 1.176 nan 8.280 nan 0.000 0.560 213 G N 0.688 109.635 108.800 0.245 0.000 2.408 213 G HA2 0.031 3.992 3.960 0.002 0.000 0.682 213 G HA3 0.031 3.992 3.960 0.002 0.000 0.682 213 G C -1.292 173.532 174.900 -0.126 0.000 1.303 213 G CA -0.534 44.571 45.100 0.008 0.000 0.966 213 G HN 0.942 nan 8.290 nan 0.000 0.560 214 V N -0.539 119.109 119.914 -0.444 0.000 2.540 214 V HA 0.912 5.034 4.120 0.002 0.000 0.302 214 V C -0.729 174.959 176.094 -0.677 0.000 1.035 214 V CA -1.011 61.068 62.300 -0.368 0.000 0.873 214 V CB 1.135 32.862 31.823 -0.160 0.000 0.992 214 V HN 1.210 nan 8.190 nan 0.000 0.428 215 Y N 2.542 122.835 120.300 -0.011 0.000 2.659 215 Y HA 0.573 5.124 4.550 0.002 0.000 0.333 215 Y C 0.629 176.519 175.900 -0.016 0.000 1.064 215 Y CA -1.238 56.854 58.100 -0.013 0.000 1.141 215 Y CB 1.273 39.729 38.460 -0.006 0.000 1.316 215 Y HN 0.504 nan 8.280 nan 0.000 0.509 216 K N 2.105 122.582 120.400 0.129 0.000 2.472 216 K HA 0.003 4.324 4.320 0.002 0.000 0.280 216 K C -1.928 174.716 176.600 0.074 0.000 1.028 216 K CA -0.852 55.474 56.287 0.065 0.000 1.045 216 K CB 0.192 32.722 32.500 0.050 0.000 0.902 216 K HN 0.362 nan 8.250 nan 0.000 0.478 217 P HA -0.246 nan 4.420 nan 0.000 0.219 217 P C 1.153 178.485 177.300 0.054 0.000 1.149 217 P CA 1.441 64.571 63.100 0.051 0.000 0.835 217 P CB 0.149 31.869 31.700 0.033 0.000 0.778 218 G N -1.426 107.403 108.800 0.047 0.000 2.421 218 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 218 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 218 G C 1.425 176.348 174.900 0.039 0.000 1.143 218 G CA 0.537 45.661 45.100 0.041 0.000 0.784 218 G HN 0.351 nan 8.290 nan 0.000 0.541 219 N N -0.362 118.366 118.700 0.047 0.000 2.171 219 N HA -0.019 4.722 4.740 0.002 0.000 0.184 219 N C 0.154 175.650 175.510 -0.023 0.000 1.021 219 N CA 0.167 53.227 53.050 0.016 0.000 0.854 219 N CB 0.180 38.685 38.487 0.030 0.000 0.994 219 N HN 0.075 nan 8.380 nan 0.000 0.426 220 V N 3.038 122.947 119.914 -0.008 0.000 2.455 220 V HA 0.097 4.218 4.120 0.002 0.000 0.273 220 V C -0.066 176.028 176.094 0.001 0.000 1.045 220 V CA 0.041 62.317 62.300 -0.040 0.000 0.976 220 V CB 1.082 32.899 31.823 -0.010 0.000 0.993 220 V HN 0.109 nan 8.190 nan 0.000 0.475 221 K N 6.529 126.927 120.400 -0.003 0.000 2.347 221 K HA 0.499 4.820 4.320 0.002 0.000 0.262 221 K C -0.658 175.981 176.600 0.065 0.000 1.052 221 K CA -0.259 56.055 56.287 0.045 0.000 0.946 221 K CB 1.535 34.071 32.500 0.059 0.000 1.220 221 K HN 0.519 nan 8.250 nan 0.000 0.450 222 L N 2.551 123.816 121.223 0.071 0.000 2.375 222 L HA 0.365 4.706 4.340 0.002 0.000 0.271 222 L C 0.917 177.917 176.870 0.217 0.000 1.107 222 L CA -0.477 54.418 54.840 0.091 0.000 0.806 222 L CB 0.684 42.805 42.059 0.104 0.000 1.146 222 L HN 0.226 nan 8.230 nan 0.000 0.447 223 R N 2.715 123.426 120.500 0.350 0.000 2.651 223 R HA 0.226 4.567 4.340 0.002 0.000 0.282 223 R C -2.062 174.404 176.300 0.277 0.000 1.565 223 R CA -1.548 54.733 56.100 0.302 0.000 1.661 223 R CB 1.045 31.526 30.300 0.301 0.000 1.189 223 R HN 0.345 nan 8.270 nan 0.000 0.621 224 P HA -0.150 nan 4.420 nan 0.000 0.221 224 P C 0.977 178.218 177.300 -0.098 0.000 1.145 224 P CA 0.806 63.848 63.100 -0.097 0.000 0.795 224 P CB 0.331 32.078 31.700 0.079 0.000 0.775 225 D N -0.569 119.801 120.400 -0.049 0.000 2.265 225 D HA -0.149 4.492 4.640 0.002 0.000 0.208 225 D C 1.697 177.848 176.300 -0.250 0.000 0.977 225 D CA 0.797 54.664 54.000 -0.221 0.000 0.871 225 D CB -0.148 40.598 40.800 -0.090 0.000 0.925 225 D HN 0.005 nan 8.370 nan 0.000 0.485 226 I N 0.780 121.272 120.570 -0.130 0.000 2.226 226 I HA -0.248 3.923 4.170 0.002 0.000 0.245 226 I C 2.535 178.528 176.117 -0.206 0.000 1.100 226 I CA 0.664 61.934 61.300 -0.050 0.000 1.374 226 I CB -1.001 37.083 38.000 0.139 0.000 1.057 226 I HN 0.133 nan 8.210 nan 0.000 0.413 227 L N 0.475 121.448 121.223 -0.417 0.000 2.056 227 L HA -0.152 4.189 4.340 0.002 0.000 0.207 227 L C 2.832 179.466 176.870 -0.393 0.000 1.078 227 L CA 1.279 55.766 54.840 -0.587 0.000 0.749 227 L CB -0.842 40.765 42.059 -0.754 0.000 0.901 227 L HN 0.162 nan 8.230 nan 0.000 0.433 228 A N 0.876 123.283 122.820 -0.688 0.000 1.908 228 A HA -0.270 4.051 4.320 0.002 0.000 0.218 228 A C 2.280 179.637 177.584 -0.378 0.000 1.181 228 A CA 1.993 53.587 52.037 -0.738 0.000 0.627 228 A CB -0.618 17.650 19.000 -1.220 0.000 0.818 228 A HN 0.662 nan 8.150 nan 0.000 0.445 229 Q N -1.093 118.501 119.800 -0.344 0.000 2.245 229 Q HA 0.087 4.428 4.340 0.002 0.000 0.201 229 Q C 1.864 177.667 176.000 -0.329 0.000 0.955 229 Q CA 1.148 56.805 55.803 -0.244 0.000 0.870 229 Q CB -0.651 27.997 28.738 -0.151 0.000 0.945 229 Q HN 0.417 nan 8.270 nan 0.000 0.461 230 G N 1.195 109.603 108.800 -0.652 0.000 2.402 230 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 230 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 230 G C 1.551 176.291 174.900 -0.266 0.000 1.162 230 G CA 0.514 44.848 45.100 -1.276 0.000 0.777 230 G HN 0.187 nan 8.290 nan 0.000 0.539 231 Q N 0.339 120.117 119.800 -0.036 0.000 2.096 231 Q HA -0.157 4.184 4.340 0.002 0.000 0.204 231 Q C 2.649 178.602 176.000 -0.079 0.000 0.982 231 Q CA 1.531 57.338 55.803 0.007 0.000 0.850 231 Q CB -0.426 28.334 28.738 0.038 0.000 0.901 231 Q HN 0.648 nan 8.270 nan 0.000 0.422 232 Q N -0.189 119.552 119.800 -0.098 0.000 2.079 232 Q HA -0.076 4.266 4.340 0.002 0.000 0.200 232 Q C 2.331 178.296 176.000 -0.058 0.000 0.974 232 Q CA 1.135 56.891 55.803 -0.079 0.000 0.840 232 Q CB -0.038 28.651 28.738 -0.082 0.000 0.898 232 Q HN 0.132 nan 8.270 nan 0.000 0.430 233 V N 1.066 120.950 119.914 -0.050 0.000 2.287 233 V HA -0.312 3.809 4.120 0.002 0.000 0.248 233 V C 2.242 178.349 176.094 0.023 0.000 1.053 233 V CA 1.984 64.291 62.300 0.011 0.000 1.027 233 V CB -0.887 30.975 31.823 0.066 0.000 0.646 233 V HN 0.430 nan 8.190 nan 0.000 0.447 234 A N -0.253 122.565 122.820 -0.003 0.000 1.873 234 A HA -0.087 4.235 4.320 0.002 0.000 0.215 234 A C 2.432 179.938 177.584 -0.130 0.000 1.186 234 A CA 2.000 53.972 52.037 -0.109 0.000 0.616 234 A CB -0.879 17.840 19.000 -0.468 0.000 0.823 234 A HN 0.577 nan 8.150 nan 0.000 0.442 235 A N -0.090 122.653 122.820 -0.129 0.000 1.908 235 A HA 0.104 4.425 4.320 0.002 0.000 0.218 235 A C 2.495 180.042 177.584 -0.062 0.000 1.181 235 A CA 2.273 54.248 52.037 -0.103 0.000 0.627 235 A CB -1.012 17.935 19.000 -0.089 0.000 0.818 235 A HN 1.065 nan 8.150 nan 0.000 0.445 236 A N -0.438 122.357 122.820 -0.043 0.000 1.877 236 A HA -0.142 4.179 4.320 0.002 0.000 0.216 236 A C 2.078 179.654 177.584 -0.014 0.000 1.186 236 A CA 2.298 54.322 52.037 -0.023 0.000 0.620 236 A CB -0.428 18.565 19.000 -0.012 0.000 0.822 236 A HN 0.400 nan 8.150 nan 0.000 0.443 237 K N -0.010 120.386 120.400 -0.007 0.000 2.063 237 K HA -0.017 4.304 4.320 0.002 0.000 0.208 237 K C 1.484 178.080 176.600 -0.007 0.000 1.048 237 K CA 1.426 57.717 56.287 0.005 0.000 0.928 237 K CB -0.537 31.978 32.500 0.025 0.000 0.713 237 K HN 0.478 nan 8.250 nan 0.000 0.442 238 L N -0.624 120.581 121.223 -0.030 0.000 2.599 238 L HA 0.172 4.513 4.340 0.002 0.000 0.230 238 L C 0.852 177.704 176.870 -0.030 0.000 1.141 238 L CA 0.305 55.124 54.840 -0.034 0.000 0.877 238 L CB -0.348 41.672 42.059 -0.066 0.000 1.009 238 L HN 0.445 nan 8.230 nan 0.000 0.447 239 G N 0.915 109.700 108.800 -0.026 0.000 2.323 239 G HA2 -0.264 3.697 3.960 0.002 0.000 0.292 239 G HA3 -0.264 3.697 3.960 0.002 0.000 0.292 239 G C -0.245 174.637 174.900 -0.030 0.000 1.040 239 G CA -0.019 45.068 45.100 -0.023 0.000 0.942 239 G HN 0.109 nan 8.290 nan 0.000 0.506 240 L N 0.486 121.685 121.223 -0.041 0.000 2.358 240 L HA 0.681 5.022 4.340 0.002 0.000 0.268 240 L C -1.281 175.565 176.870 -0.041 0.000 1.032 240 L CA -2.402 52.410 54.840 -0.046 0.000 0.805 240 L CB 0.707 42.727 42.059 -0.066 0.000 1.253 240 L HN 0.026 nan 8.230 nan 0.000 0.452 241 P HA 0.039 nan 4.420 nan 0.000 0.267 241 P C -0.164 177.114 177.300 -0.037 0.000 1.200 241 P CA -0.185 62.895 63.100 -0.033 0.000 0.772 241 P CB 0.514 32.196 31.700 -0.030 0.000 0.855 242 A N 2.441 125.242 122.820 -0.031 0.000 2.125 242 A HA -0.159 4.162 4.320 0.002 0.000 0.219 242 A C 1.428 178.992 177.584 -0.034 0.000 1.156 242 A CA 1.572 53.589 52.037 -0.033 0.000 0.671 242 A CB -0.838 18.146 19.000 -0.027 0.000 0.794 242 A HN 0.664 nan 8.150 nan 0.000 0.459 243 D N -0.292 120.091 120.400 -0.028 0.000 2.339 243 D HA 0.320 4.961 4.640 0.002 0.000 0.217 243 D C 0.701 176.984 176.300 -0.028 0.000 1.050 243 D CA 0.494 54.482 54.000 -0.020 0.000 0.856 243 D CB -0.535 40.258 40.800 -0.011 0.000 0.922 243 D HN 0.314 nan 8.370 nan 0.000 0.518 244 A N 0.809 123.601 122.820 -0.046 0.000 2.483 244 A HA 0.238 4.559 4.320 0.002 0.000 0.238 244 A C 0.303 177.839 177.584 -0.080 0.000 1.070 244 A CA -0.148 51.849 52.037 -0.066 0.000 0.770 244 A CB 0.262 19.213 19.000 -0.082 0.000 1.008 244 A HN 0.129 nan 8.150 nan 0.000 0.497 245 K N 2.666 123.008 120.400 -0.096 0.000 2.533 245 K HA 0.259 4.580 4.320 0.002 0.000 0.207 245 K C -2.326 174.150 176.600 -0.206 0.000 1.052 245 K CA -1.349 54.868 56.287 -0.116 0.000 1.030 245 K CB 1.225 33.684 32.500 -0.069 0.000 1.522 245 K HN 0.393 nan 8.250 nan 0.000 0.543 246 P HA -0.102 nan 4.420 nan 0.000 0.221 246 P C -0.266 176.740 177.300 -0.489 0.000 1.150 246 P CA 0.841 63.695 63.100 -0.410 0.000 0.800 246 P CB 0.179 31.564 31.700 -0.526 0.000 0.787 247 F N 0.195 119.928 119.950 -0.363 0.000 2.385 247 F HA 0.269 4.796 4.527 0.002 0.000 0.336 247 F C 0.759 176.185 175.800 -0.623 0.000 1.100 247 F CA -0.846 56.819 58.000 -0.558 0.000 1.116 247 F CB 0.215 38.667 39.000 -0.913 0.000 1.166 247 F HN -0.331 nan 8.300 nan 0.000 0.511 248 D N 2.941 123.183 120.400 -0.262 0.000 2.396 248 D HA 0.250 4.891 4.640 0.002 0.000 0.225 248 D C -0.588 175.664 176.300 -0.080 0.000 1.121 248 D CA -0.067 53.820 54.000 -0.189 0.000 0.853 248 D CB 0.247 40.958 40.800 -0.149 0.000 1.043 248 D HN 0.030 nan 8.370 nan 0.000 0.500 249 F N 1.032 121.051 119.950 0.114 0.000 2.371 249 F HA 0.365 4.893 4.527 0.002 0.000 0.329 249 F C 0.664 176.561 175.800 0.162 0.000 1.107 249 F CA -0.907 57.174 58.000 0.135 0.000 1.137 249 F CB 0.941 40.010 39.000 0.115 0.000 1.214 249 F HN -0.026 nan 8.300 nan 0.000 0.536 250 V N 3.711 123.897 119.914 0.454 0.000 2.448 250 V HA 0.246 4.367 4.120 0.002 0.000 0.295 250 V C -0.834 175.564 176.094 0.506 0.000 1.025 250 V CA -0.816 61.718 62.300 0.389 0.000 0.859 250 V CB 1.590 33.620 31.823 0.345 0.000 0.988 250 V HN 0.478 nan 8.190 nan 0.000 0.431 251 F N 5.437 125.555 119.950 0.280 0.000 2.335 251 F HA 0.472 4.999 4.527 0.002 0.000 0.365 251 F C 0.511 176.423 175.800 0.186 0.000 1.122 251 F CA -0.753 57.435 58.000 0.315 0.000 1.151 251 F CB -0.280 38.894 39.000 0.290 0.000 1.282 251 F HN 0.547 nan 8.300 nan 0.000 0.513 252 H N 2.760 122.103 119.070 0.453 0.000 2.551 252 H HA 0.341 4.898 4.556 0.002 0.000 0.358 252 H C 1.049 176.549 175.328 0.287 0.000 1.151 252 H CA 0.617 56.853 56.048 0.314 0.000 1.374 252 H CB 1.209 31.099 29.762 0.212 0.000 1.473 252 H HN 0.850 nan 8.280 nan 0.000 0.574 253 G N 1.454 110.457 108.800 0.338 0.000 2.182 253 G HA2 -0.268 3.693 3.960 0.002 0.000 0.248 253 G HA3 -0.268 3.693 3.960 0.002 0.000 0.248 253 G C 1.255 176.269 174.900 0.190 0.000 1.042 253 G CA 0.460 45.705 45.100 0.243 0.000 0.775 253 G HN 0.878 nan 8.290 nan 0.000 0.501 254 G N -0.045 108.771 108.800 0.027 0.000 2.432 254 G HA2 0.163 4.124 3.960 0.002 0.000 0.219 254 G HA3 0.163 4.124 3.960 0.002 0.000 0.219 254 G C 1.143 175.972 174.900 -0.119 0.000 1.135 254 G CA 1.214 46.143 45.100 -0.285 0.000 0.767 254 G HN 0.993 nan 8.290 nan 0.000 0.550 255 S N -0.047 115.645 115.700 -0.012 0.000 2.558 255 S HA 0.397 4.868 4.470 0.002 0.000 0.288 255 S C 1.498 176.115 174.600 0.029 0.000 1.318 255 S CA 0.645 58.848 58.200 0.006 0.000 1.056 255 S CB 0.810 64.024 63.200 0.023 0.000 0.853 255 S HN 1.300 nan 8.310 nan 0.000 0.505 256 G N 2.409 111.218 108.800 0.015 0.000 2.184 256 G HA2 -0.286 3.675 3.960 0.002 0.000 0.264 256 G HA3 -0.286 3.675 3.960 0.002 0.000 0.264 256 G C 0.234 175.172 174.900 0.063 0.000 0.975 256 G CA 0.271 45.390 45.100 0.032 0.000 0.642 256 G HN 0.728 nan 8.290 nan 0.000 0.536 257 S N 0.414 116.153 115.700 0.067 0.000 2.572 257 S HA 0.536 5.007 4.470 0.002 0.000 0.279 257 S C 0.879 175.533 174.600 0.090 0.000 1.341 257 S CA -0.405 57.864 58.200 0.116 0.000 1.043 257 S CB 1.013 64.301 63.200 0.147 0.000 0.887 257 S HN 0.449 nan 8.310 nan 0.000 0.516 258 L N 2.853 124.144 121.223 0.112 0.000 2.439 258 L HA 0.200 4.541 4.340 0.002 0.000 0.269 258 L C 1.774 178.700 176.870 0.093 0.000 1.179 258 L CA -0.357 54.536 54.840 0.088 0.000 0.828 258 L CB 0.286 42.397 42.059 0.088 0.000 1.106 258 L HN 0.722 nan 8.230 nan 0.000 0.467 259 K N 0.922 121.362 120.400 0.067 0.000 2.089 259 K HA -0.212 4.109 4.320 0.002 0.000 0.210 259 K C 2.108 178.762 176.600 0.091 0.000 1.048 259 K CA 1.989 58.316 56.287 0.067 0.000 0.926 259 K CB -0.150 32.379 32.500 0.049 0.000 0.714 259 K HN 0.850 nan 8.250 nan 0.000 0.448 260 S N 0.905 116.656 115.700 0.084 0.000 2.399 260 S HA -0.166 4.305 4.470 0.002 0.000 0.231 260 S C 1.763 176.426 174.600 0.104 0.000 1.022 260 S CA 1.173 59.421 58.200 0.081 0.000 0.983 260 S CB -0.222 63.018 63.200 0.067 0.000 0.803 260 S HN 0.343 nan 8.310 nan 0.000 0.480 261 E N 1.191 121.478 120.200 0.145 0.000 2.072 261 E HA 0.019 4.370 4.350 0.002 0.000 0.190 261 E C 2.047 178.820 176.600 0.289 0.000 0.982 261 E CA 1.260 57.786 56.400 0.210 0.000 0.803 261 E CB -0.375 29.480 29.700 0.257 0.000 0.755 261 E HN 0.566 nan 8.360 nan 0.000 0.453 262 I N 1.606 122.347 120.570 0.285 0.000 2.179 262 I HA -0.268 3.903 4.170 0.002 0.000 0.242 262 I C 2.384 178.619 176.117 0.195 0.000 1.088 262 I CA 1.056 62.529 61.300 0.290 0.000 1.357 262 I CB -0.295 37.784 38.000 0.132 0.000 1.051 262 I HN 0.056 nan 8.210 nan 0.000 0.409 263 E N 0.653 120.933 120.200 0.133 0.000 2.058 263 E HA -0.302 4.049 4.350 0.002 0.000 0.194 263 E C 2.031 178.615 176.600 -0.028 0.000 0.997 263 E CA 1.464 57.910 56.400 0.076 0.000 0.801 263 E CB -0.353 29.386 29.700 0.065 0.000 0.746 263 E HN 0.567 nan 8.360 nan 0.000 0.450 264 E N 0.423 120.598 120.200 -0.043 0.000 2.077 264 E HA -0.147 4.204 4.350 0.002 0.000 0.193 264 E C 2.040 178.408 176.600 -0.387 0.000 0.989 264 E CA 0.905 57.177 56.400 -0.212 0.000 0.800 264 E CB -0.008 29.640 29.700 -0.086 0.000 0.746 264 E HN 0.191 nan 8.360 nan 0.000 0.452 265 A N 0.834 123.583 122.820 -0.117 0.000 1.902 265 A HA -0.177 4.144 4.320 0.002 0.000 0.217 265 A C 2.038 179.596 177.584 -0.043 0.000 1.181 265 A CA 1.002 52.987 52.037 -0.087 0.000 0.623 265 A CB -0.525 18.547 19.000 0.120 0.000 0.818 265 A HN 0.256 nan 8.150 nan 0.000 0.443 266 L N 0.021 121.248 121.223 0.006 0.000 2.079 266 L HA -0.159 4.183 4.340 0.002 0.000 0.210 266 L C 2.552 179.373 176.870 -0.082 0.000 1.081 266 L CA 1.698 56.542 54.840 0.007 0.000 0.752 266 L CB -0.955 41.129 42.059 0.040 0.000 0.896 266 L HN 0.390 nan 8.230 nan 0.000 0.433 267 R N -1.729 118.623 120.500 -0.245 0.000 2.193 267 R HA -0.150 4.191 4.340 0.002 0.000 0.229 267 R C 1.054 177.262 176.300 -0.154 0.000 1.110 267 R CA 0.949 56.876 56.100 -0.289 0.000 0.988 267 R CB -0.207 29.812 30.300 -0.468 0.000 0.871 267 R HN 0.355 nan 8.270 nan 0.000 0.458 268 Y N -0.768 119.547 120.300 0.025 0.000 2.524 268 Y HA 0.321 4.872 4.550 0.001 0.000 0.266 268 Y C 1.350 177.363 175.900 0.188 0.000 1.180 268 Y CA -0.298 57.841 58.100 0.065 0.000 1.244 268 Y CB 0.453 38.913 38.460 -0.001 0.000 1.125 268 Y HN 0.221 nan 8.280 nan 0.000 0.524 269 G N -0.505 108.432 108.800 0.229 0.000 2.148 269 G HA2 -0.232 3.729 3.960 0.002 0.000 0.203 269 G HA3 -0.232 3.729 3.960 0.002 0.000 0.203 269 G C -0.228 174.799 174.900 0.212 0.000 0.993 269 G CA -0.137 45.054 45.100 0.152 0.000 0.661 269 G HN 0.076 nan 8.290 nan 0.000 0.518 270 V N 1.525 121.604 119.914 0.276 0.000 2.493 270 V HA 0.289 4.410 4.120 0.002 0.000 0.292 270 V C 1.784 177.959 176.094 0.135 0.000 1.016 270 V CA 0.956 63.419 62.300 0.272 0.000 1.097 270 V CB 1.395 33.397 31.823 0.297 0.000 0.947 270 V HN 1.079 nan 8.190 nan 0.000 0.479 271 V N 2.000 121.984 119.914 0.117 0.000 3.556 271 V HA 0.468 4.589 4.120 0.002 0.000 0.287 271 V C 0.384 176.539 176.094 0.102 0.000 1.422 271 V CA 0.188 62.505 62.300 0.029 0.000 1.038 271 V CB -0.079 31.740 31.823 -0.007 0.000 0.850 271 V HN 0.739 nan 8.190 nan 0.000 0.437 272 K N 1.095 121.584 120.400 0.147 0.000 2.581 272 K HA 0.563 4.884 4.320 0.002 0.000 0.249 272 K C -1.553 175.134 176.600 0.145 0.000 0.966 272 K CA -0.550 55.824 56.287 0.145 0.000 0.811 272 K CB 2.175 34.738 32.500 0.105 0.000 1.223 272 K HN 0.325 nan 8.250 nan 0.000 0.438 273 M N 4.657 124.307 119.600 0.083 0.000 2.181 273 M HA 0.351 4.832 4.480 0.002 0.000 0.323 273 M C -1.265 175.009 176.300 -0.042 0.000 1.004 273 M CA -0.469 54.834 55.300 0.004 0.000 0.941 273 M CB 1.183 33.686 32.600 -0.161 0.000 1.579 273 M HN 0.566 nan 8.290 nan 0.000 0.427 274 N N 3.403 122.064 118.700 -0.066 0.000 2.458 274 N HA 0.363 5.105 4.740 0.002 0.000 0.270 274 N C -1.210 174.283 175.510 -0.029 0.000 1.102 274 N CA -0.369 52.641 53.050 -0.066 0.000 0.967 274 N CB 1.910 40.298 38.487 -0.166 0.000 1.078 274 N HN 0.460 nan 8.380 nan 0.000 0.471 275 V N 1.303 121.220 119.914 0.004 0.000 2.638 275 V HA 0.357 4.478 4.120 0.002 0.000 0.306 275 V C -0.791 175.326 176.094 0.037 0.000 1.052 275 V CA -0.362 61.948 62.300 0.017 0.000 0.885 275 V CB 2.040 33.861 31.823 -0.004 0.000 0.999 275 V HN 0.683 nan 8.190 nan 0.000 0.424 276 D N 2.830 123.256 120.400 0.043 0.000 3.081 276 D HA 0.098 4.739 4.640 0.002 0.000 0.243 276 D C 1.563 177.880 176.300 0.029 0.000 1.388 276 D CA 1.515 55.534 54.000 0.032 0.000 1.245 276 D CB 0.683 41.502 40.800 0.031 0.000 1.319 276 D HN 0.600 nan 8.370 nan 0.000 0.377 277 T N 0.967 115.541 114.554 0.034 0.000 2.699 277 T HA -0.137 4.214 4.350 0.002 0.000 0.268 277 T C 1.054 175.787 174.700 0.056 0.000 1.036 277 T CA 1.704 63.820 62.100 0.027 0.000 1.147 277 T CB -0.304 68.567 68.868 0.003 0.000 0.862 277 T HN 0.123 nan 8.240 nan 0.000 0.446 278 D N 0.868 121.299 120.400 0.052 0.000 2.144 278 D HA -0.050 4.591 4.640 0.002 0.000 0.200 278 D C 2.531 178.900 176.300 0.116 0.000 0.978 278 D CA 1.507 55.556 54.000 0.081 0.000 0.833 278 D CB -0.464 40.364 40.800 0.046 0.000 0.961 278 D HN 0.547 nan 8.370 nan 0.000 0.470 279 T N -1.446 113.155 114.554 0.078 0.000 2.985 279 T HA -0.067 4.285 4.350 0.002 0.000 0.266 279 T C 1.874 176.633 174.700 0.100 0.000 1.076 279 T CA 0.611 62.758 62.100 0.079 0.000 1.135 279 T CB -0.178 68.713 68.868 0.039 0.000 0.890 279 T HN 0.150 nan 8.240 nan 0.000 0.480 280 Q N -0.038 119.808 119.800 0.077 0.000 2.020 280 Q HA -0.127 4.215 4.340 0.002 0.000 0.202 280 Q C 2.059 178.146 176.000 0.146 0.000 0.982 280 Q CA 1.759 57.608 55.803 0.078 0.000 0.838 280 Q CB -0.431 28.328 28.738 0.035 0.000 0.899 280 Q HN 0.633 nan 8.270 nan 0.000 0.423 281 Y N 0.904 121.231 120.300 0.045 0.000 2.181 281 Y HA -0.246 4.305 4.550 0.002 0.000 0.288 281 Y C 2.209 178.150 175.900 0.067 0.000 1.146 281 Y CA 1.365 59.492 58.100 0.045 0.000 1.164 281 Y CB -0.415 38.057 38.460 0.019 0.000 0.982 281 Y HN 0.101 nan 8.280 nan 0.000 0.515 282 A N -0.449 122.423 122.820 0.085 0.000 1.933 282 A HA -0.209 4.112 4.320 0.002 0.000 0.218 282 A C 2.196 179.775 177.584 -0.008 0.000 1.175 282 A CA 1.599 53.647 52.037 0.019 0.000 0.628 282 A CB -1.461 17.592 19.000 0.089 0.000 0.814 282 A HN 0.609 nan 8.150 nan 0.000 0.444 283 F N 0.989 120.891 119.950 -0.080 0.000 2.113 283 F HA -0.123 4.405 4.527 0.002 0.000 0.297 283 F C 2.546 178.288 175.800 -0.097 0.000 1.103 283 F CA 2.275 60.233 58.000 -0.069 0.000 1.248 283 F CB -0.386 38.587 39.000 -0.045 0.000 0.999 283 F HN 0.195 nan 8.300 nan 0.000 0.475 284 T N 0.020 114.607 114.554 0.055 0.000 2.857 284 T HA -0.139 4.212 4.350 0.002 0.000 0.266 284 T C 1.881 176.462 174.700 -0.199 0.000 1.048 284 T CA 1.163 63.236 62.100 -0.044 0.000 1.139 284 T CB -0.254 68.613 68.868 -0.002 0.000 0.874 284 T HN 0.048 nan 8.240 nan 0.000 0.455 285 R N 2.149 122.440 120.500 -0.347 0.000 2.112 285 R HA -0.089 4.252 4.340 0.002 0.000 0.242 285 R C -0.745 175.443 176.300 -0.186 0.000 1.137 285 R CA 1.844 57.715 56.100 -0.382 0.000 0.944 285 R CB -1.447 28.494 30.300 -0.598 0.000 0.857 285 R HN 0.342 nan 8.270 nan 0.000 0.435 286 P HA -0.030 nan 4.420 nan 0.000 0.231 286 P C 1.145 178.399 177.300 -0.077 0.000 1.168 286 P CA 1.032 64.077 63.100 -0.091 0.000 0.779 286 P CB 0.007 31.650 31.700 -0.095 0.000 0.844 287 I N 0.270 120.755 120.570 -0.142 0.000 2.202 287 I HA -0.196 3.975 4.170 0.002 0.000 0.242 287 I C 2.581 178.573 176.117 -0.208 0.000 1.091 287 I CA 1.293 62.498 61.300 -0.158 0.000 1.368 287 I CB -1.020 36.883 38.000 -0.162 0.000 1.058 287 I HN -0.083 nan 8.210 nan 0.000 0.410 288 A N 1.403 124.097 122.820 -0.211 0.000 1.859 288 A HA -0.216 4.106 4.320 0.002 0.000 0.217 288 A C 2.460 179.855 177.584 -0.316 0.000 1.198 288 A CA 2.331 54.179 52.037 -0.315 0.000 0.629 288 A CB -1.642 17.301 19.000 -0.095 0.000 0.830 288 A HN 0.467 nan 8.150 nan 0.000 0.446 289 G N -1.672 107.114 108.800 -0.023 0.000 2.440 289 G HA2 -0.345 3.616 3.960 0.002 0.000 0.218 289 G HA3 -0.345 3.616 3.960 0.002 0.000 0.218 289 G C 1.617 176.553 174.900 0.059 0.000 1.154 289 G CA 1.313 46.482 45.100 0.114 0.000 0.767 289 G HN 0.755 nan 8.290 nan 0.000 0.552 290 H N 0.047 119.066 119.070 -0.085 0.000 2.353 290 H HA -0.042 4.515 4.556 0.002 0.000 0.300 290 H C 2.531 177.790 175.328 -0.116 0.000 1.090 290 H CA 1.609 57.616 56.048 -0.068 0.000 1.327 290 H CB 0.035 29.767 29.762 -0.050 0.000 1.383 290 H HN 0.167 nan 8.280 nan 0.000 0.508 291 M N -0.071 119.436 119.600 -0.156 0.000 2.132 291 M HA -0.126 4.355 4.480 0.002 0.000 0.263 291 M C 2.360 178.574 176.300 -0.142 0.000 1.065 291 M CA 0.943 56.101 55.300 -0.236 0.000 1.122 291 M CB -1.368 30.980 32.600 -0.420 0.000 1.365 291 M HN 0.162 nan 8.290 nan 0.000 0.411 292 F N 1.054 121.015 119.950 0.017 0.000 2.075 292 F HA -0.160 4.368 4.527 0.002 0.000 0.297 292 F C 2.894 178.739 175.800 0.075 0.000 1.113 292 F CA 1.885 59.907 58.000 0.036 0.000 1.218 292 F CB -2.014 36.988 39.000 0.002 0.000 0.984 292 F HN 0.293 nan 8.300 nan 0.000 0.472 293 T N -2.126 112.548 114.554 0.200 0.000 2.915 293 T HA -0.150 4.201 4.350 0.002 0.000 0.269 293 T C 1.064 175.807 174.700 0.072 0.000 1.071 293 T CA 1.524 63.697 62.100 0.122 0.000 1.132 293 T CB -0.843 68.056 68.868 0.052 0.000 0.878 293 T HN 0.257 nan 8.240 nan 0.000 0.479 294 N N 0.840 119.514 118.700 -0.043 0.000 2.380 294 N HA 0.263 5.004 4.740 0.002 0.000 0.255 294 N C 0.809 176.269 175.510 -0.084 0.000 1.158 294 N CA -0.402 52.571 53.050 -0.128 0.000 0.878 294 N CB -0.071 38.221 38.487 -0.325 0.000 1.138 294 N HN 0.661 nan 8.380 nan 0.000 0.509 295 Y N 0.632 120.920 120.300 -0.019 0.000 2.193 295 Y HA -0.234 4.317 4.550 0.002 0.000 0.285 295 Y C 1.393 177.301 175.900 0.013 0.000 1.166 295 Y CA 1.383 59.488 58.100 0.009 0.000 1.181 295 Y CB -0.400 38.090 38.460 0.051 0.000 0.976 295 Y HN 0.096 nan 8.280 nan 0.000 0.520 296 D N -0.388 119.398 120.400 -1.023 0.000 2.339 296 D HA 0.131 4.772 4.640 0.002 0.000 0.217 296 D C 1.754 177.876 176.300 -0.295 0.000 1.050 296 D CA 0.671 54.233 54.000 -0.729 0.000 0.856 296 D CB -0.198 40.032 40.800 -0.950 0.000 0.922 296 D HN 0.514 nan 8.370 nan 0.000 0.518 297 G N 0.597 109.282 108.800 -0.192 0.000 2.720 297 G HA2 0.035 3.996 3.960 0.002 0.000 0.204 297 G HA3 0.035 3.996 3.960 0.002 0.000 0.204 297 G C 1.447 176.414 174.900 0.113 0.000 1.113 297 G CA 0.436 45.515 45.100 -0.035 0.000 0.805 297 G HN 0.300 nan 8.290 nan 0.000 0.536 298 V N -1.218 118.735 119.914 0.066 0.000 3.235 298 V HA 0.451 4.572 4.120 0.002 0.000 0.259 298 V C 0.683 176.794 176.094 0.028 0.000 1.133 298 V CA 0.146 62.516 62.300 0.117 0.000 1.128 298 V CB -0.467 31.399 31.823 0.073 0.000 0.757 298 V HN 0.098 nan 8.190 nan 0.000 0.469 299 L N 0.905 122.131 121.223 0.006 0.000 2.334 299 L HA 0.539 4.880 4.340 0.002 0.000 0.276 299 L C -0.122 176.738 176.870 -0.016 0.000 1.014 299 L CA -0.742 54.093 54.840 -0.009 0.000 0.815 299 L CB 1.968 44.045 42.059 0.030 0.000 1.268 299 L HN -0.027 nan 8.230 nan 0.000 0.428 300 K N 2.609 122.993 120.400 -0.026 0.000 2.262 300 K HA 0.401 4.722 4.320 0.002 0.000 0.288 300 K C -0.984 175.615 176.600 -0.003 0.000 1.090 300 K CA -0.238 56.041 56.287 -0.014 0.000 0.918 300 K CB 0.997 33.480 32.500 -0.027 0.000 1.139 300 K HN 0.243 nan 8.250 nan 0.000 0.462 301 V N 3.122 123.035 119.914 -0.001 0.000 2.555 301 V HA 0.097 4.218 4.120 0.002 0.000 0.302 301 V C 0.057 176.160 176.094 0.014 0.000 1.038 301 V CA -0.732 61.577 62.300 0.016 0.000 0.887 301 V CB 1.669 33.508 31.823 0.027 0.000 0.991 301 V HN 0.852 nan 8.190 nan 0.000 0.434 302 D N 3.722 124.136 120.400 0.023 0.000 2.772 302 D HA -0.198 4.443 4.640 0.002 0.000 0.233 302 D C 1.225 177.532 176.300 0.012 0.000 1.143 302 D CA 1.536 55.548 54.000 0.020 0.000 0.700 302 D CB -1.029 39.786 40.800 0.026 0.000 1.076 302 D HN 1.468 nan 8.370 nan 0.000 0.430 303 G N -0.967 107.839 108.800 0.010 0.000 2.179 303 G HA2 -0.321 3.640 3.960 0.002 0.000 0.260 303 G HA3 -0.321 3.640 3.960 0.002 0.000 0.260 303 G C 0.256 175.160 174.900 0.007 0.000 0.977 303 G CA 0.599 45.704 45.100 0.007 0.000 0.641 303 G HN 0.417 nan 8.290 nan 0.000 0.533 304 E N -0.692 119.512 120.200 0.006 0.000 2.322 304 E HA 0.533 4.884 4.350 0.002 0.000 0.257 304 E C 0.830 177.438 176.600 0.014 0.000 1.155 304 E CA -0.499 55.905 56.400 0.007 0.000 0.936 304 E CB 1.499 31.198 29.700 -0.002 0.000 1.130 304 E HN 0.156 nan 8.360 nan 0.000 0.465 305 V N 0.428 120.360 119.914 0.029 0.000 3.319 305 V HA 0.187 4.309 4.120 0.002 0.000 0.317 305 V C 0.657 176.819 176.094 0.114 0.000 1.411 305 V CA 0.884 63.216 62.300 0.053 0.000 1.112 305 V CB -0.361 31.492 31.823 0.051 0.000 1.031 305 V HN 0.860 nan 8.190 nan 0.000 0.448 306 G N 0.621 109.477 108.800 0.093 0.000 2.750 306 G HA2 -0.149 3.812 3.960 0.002 0.000 0.228 306 G HA3 -0.149 3.812 3.960 0.002 0.000 0.228 306 G C -0.506 174.500 174.900 0.177 0.000 1.367 306 G CA -0.208 44.994 45.100 0.171 0.000 0.871 306 G HN 0.602 nan 8.290 nan 0.000 0.560 307 V N 1.184 121.197 119.914 0.165 0.000 2.419 307 V HA 0.371 4.492 4.120 0.002 0.000 0.287 307 V C 1.398 177.254 176.094 -0.397 0.000 1.017 307 V CA 0.346 62.608 62.300 -0.062 0.000 0.844 307 V CB 1.224 33.014 31.823 -0.055 0.000 1.011 307 V HN 1.100 nan 8.190 nan 0.000 0.429 308 K N 4.070 124.082 120.400 -0.647 0.000 2.074 308 K HA -0.195 4.126 4.320 0.002 0.000 0.209 308 K C 1.748 177.991 176.600 -0.595 0.000 1.048 308 K CA 1.928 57.553 56.287 -1.103 0.000 0.926 308 K CB 0.080 32.255 32.500 -0.543 0.000 0.713 308 K HN 0.568 nan 8.250 nan 0.000 0.444 309 K N 0.234 120.458 120.400 -0.293 0.000 2.211 309 K HA -0.118 4.203 4.320 0.002 0.000 0.204 309 K C 1.840 178.408 176.600 -0.053 0.000 1.047 309 K CA 1.552 57.753 56.287 -0.142 0.000 0.935 309 K CB 0.077 32.525 32.500 -0.086 0.000 0.728 309 K HN 0.292 nan 8.250 nan 0.000 0.452 310 V N -1.992 117.902 119.914 -0.033 0.000 3.644 310 V HA 0.013 4.134 4.120 0.002 0.000 0.267 310 V C 1.500 177.808 176.094 0.357 0.000 1.277 310 V CA 0.065 62.480 62.300 0.191 0.000 1.096 310 V CB -0.566 31.301 31.823 0.074 0.000 0.828 310 V HN 0.288 nan 8.190 nan 0.000 0.446 311 Y N 0.030 120.439 120.300 0.182 0.000 2.462 311 Y HA 0.427 4.979 4.550 0.002 0.000 0.261 311 Y C 0.817 176.818 175.900 0.169 0.000 1.146 311 Y CA -1.298 56.922 58.100 0.200 0.000 1.283 311 Y CB -0.776 37.751 38.460 0.112 0.000 1.090 311 Y HN 0.232 nan 8.280 nan 0.000 0.526 312 D N 3.675 124.137 120.400 0.104 0.000 2.502 312 D HA -0.026 4.615 4.640 0.002 0.000 0.249 312 D C -1.678 174.573 176.300 -0.081 0.000 1.188 312 D CA -1.427 52.587 54.000 0.023 0.000 0.890 312 D CB 1.431 42.187 40.800 -0.072 0.000 1.140 312 D HN 0.123 nan 8.370 nan 0.000 0.505 313 P HA -0.122 nan 4.420 nan 0.000 0.217 313 P C 1.150 177.941 177.300 -0.847 0.000 1.148 313 P CA 1.130 63.863 63.100 -0.612 0.000 0.828 313 P CB 0.194 31.753 31.700 -0.236 0.000 0.783 314 R N -0.237 120.015 120.500 -0.414 0.000 2.152 314 R HA -0.093 4.248 4.340 0.002 0.000 0.232 314 R C 2.505 178.598 176.300 -0.344 0.000 1.117 314 R CA 1.722 57.629 56.100 -0.321 0.000 0.981 314 R CB -0.898 29.301 30.300 -0.167 0.000 0.870 314 R HN 0.345 nan 8.270 nan 0.000 0.451 315 S N 0.805 116.307 115.700 -0.330 0.000 2.359 315 S HA -0.232 4.239 4.470 0.002 0.000 0.224 315 S C 2.055 176.464 174.600 -0.319 0.000 1.035 315 S CA 1.435 59.513 58.200 -0.204 0.000 1.018 315 S CB -0.614 62.582 63.200 -0.006 0.000 0.876 315 S HN 0.616 nan 8.310 nan 0.000 0.448 316 Y N 0.558 120.541 120.300 -0.529 0.000 2.448 316 Y HA 0.487 5.038 4.550 0.002 0.000 0.289 316 Y C 2.006 177.690 175.900 -0.360 0.000 1.114 316 Y CA -0.304 57.437 58.100 -0.600 0.000 1.235 316 Y CB -0.536 37.441 38.460 -0.805 0.000 1.045 316 Y HN 0.118 nan 8.280 nan 0.000 0.554 317 L N 0.521 121.423 121.223 -0.534 0.000 2.291 317 L HA -0.040 4.302 4.340 0.002 0.000 0.214 317 L C 2.226 178.940 176.870 -0.260 0.000 1.120 317 L CA 1.081 55.708 54.840 -0.356 0.000 0.799 317 L CB -0.360 41.528 42.059 -0.285 0.000 0.925 317 L HN 0.160 nan 8.230 nan 0.000 0.446 318 K N 0.371 120.642 120.400 -0.215 0.000 2.057 318 K HA -0.158 4.163 4.320 0.002 0.000 0.206 318 K C 2.097 178.617 176.600 -0.133 0.000 1.050 318 K CA 1.275 57.483 56.287 -0.132 0.000 0.935 318 K CB 0.026 32.466 32.500 -0.100 0.000 0.715 318 K HN 0.230 nan 8.250 nan 0.000 0.439 319 K N 0.380 120.689 120.400 -0.151 0.000 2.057 319 K HA -0.084 4.237 4.320 0.002 0.000 0.206 319 K C 2.227 178.702 176.600 -0.210 0.000 1.050 319 K CA 1.187 57.395 56.287 -0.130 0.000 0.935 319 K CB -0.156 32.293 32.500 -0.085 0.000 0.715 319 K HN 0.106 nan 8.250 nan 0.000 0.439 320 A N 1.945 124.541 122.820 -0.373 0.000 1.883 320 A HA -0.262 4.059 4.320 0.002 0.000 0.217 320 A C 1.990 179.271 177.584 -0.506 0.000 1.186 320 A CA 1.763 53.370 52.037 -0.718 0.000 0.624 320 A CB -0.521 17.565 19.000 -1.524 0.000 0.822 320 A HN 0.314 nan 8.150 nan 0.000 0.444 321 E N -0.459 119.567 120.200 -0.289 0.000 2.038 321 E HA -0.163 4.188 4.350 0.002 0.000 0.195 321 E C 2.375 178.971 176.600 -0.007 0.000 1.000 321 E CA 1.108 57.509 56.400 0.001 0.000 0.803 321 E CB -0.334 29.386 29.700 0.034 0.000 0.750 321 E HN 0.619 nan 8.360 nan 0.000 0.448 322 A N 0.827 123.620 122.820 -0.045 0.000 1.933 322 A HA -0.219 4.102 4.320 0.002 0.000 0.218 322 A C 2.259 179.830 177.584 -0.022 0.000 1.175 322 A CA 1.886 53.908 52.037 -0.025 0.000 0.628 322 A CB -0.615 18.368 19.000 -0.028 0.000 0.814 322 A HN 0.232 nan 8.150 nan 0.000 0.444 323 S N -1.057 114.616 115.700 -0.045 0.000 2.355 323 S HA -0.183 4.289 4.470 0.002 0.000 0.222 323 S C 2.129 176.733 174.600 0.007 0.000 1.031 323 S CA 1.699 59.880 58.200 -0.031 0.000 0.993 323 S CB -0.407 62.751 63.200 -0.071 0.000 0.859 323 S HN 0.587 nan 8.310 nan 0.000 0.453 324 M N 0.920 120.545 119.600 0.042 0.000 2.108 324 M HA -0.096 4.385 4.480 0.002 0.000 0.261 324 M C 2.077 178.393 176.300 0.027 0.000 1.066 324 M CA 1.800 57.156 55.300 0.094 0.000 1.107 324 M CB -0.368 32.377 32.600 0.241 0.000 1.356 324 M HN 0.316 nan 8.290 nan 0.000 0.406 325 S N 0.525 116.228 115.700 0.005 0.000 2.370 325 S HA -0.217 4.254 4.470 0.002 0.000 0.226 325 S C 1.719 176.305 174.600 -0.023 0.000 1.033 325 S CA 1.619 59.797 58.200 -0.038 0.000 1.011 325 S CB -0.398 62.784 63.200 -0.031 0.000 0.852 325 S HN 0.613 nan 8.310 nan 0.000 0.457 326 Q N 0.233 120.031 119.800 -0.003 0.000 2.084 326 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 326 Q C 2.410 178.417 176.000 0.012 0.000 0.978 326 Q CA 1.280 57.086 55.803 0.005 0.000 0.844 326 Q CB -0.159 28.585 28.738 0.010 0.000 0.898 326 Q HN 0.209 nan 8.270 nan 0.000 0.426 327 R N 0.439 120.950 120.500 0.019 0.000 2.115 327 R HA -0.093 4.249 4.340 0.002 0.000 0.230 327 R C 1.879 178.190 176.300 0.019 0.000 1.111 327 R CA 1.064 57.181 56.100 0.028 0.000 0.976 327 R CB -0.534 29.795 30.300 0.049 0.000 0.870 327 R HN 0.092 nan 8.270 nan 0.000 0.445 328 V N 0.204 120.118 119.914 -0.000 0.000 2.358 328 V HA -0.201 3.920 4.120 0.002 0.000 0.246 328 V C 2.337 178.451 176.094 0.035 0.000 1.047 328 V CA 1.666 63.965 62.300 -0.002 0.000 1.035 328 V CB -0.588 31.164 31.823 -0.117 0.000 0.658 328 V HN 0.381 nan 8.190 nan 0.000 0.452 329 V N -0.163 119.761 119.914 0.017 0.000 2.332 329 V HA -0.360 3.761 4.120 0.002 0.000 0.248 329 V C 2.301 178.405 176.094 0.017 0.000 1.055 329 V CA 2.811 65.129 62.300 0.029 0.000 1.038 329 V CB -0.547 31.289 31.823 0.022 0.000 0.651 329 V HN 0.688 nan 8.190 nan 0.000 0.450 330 Q N 0.063 119.868 119.800 0.009 0.000 2.061 330 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 330 Q C 2.280 178.271 176.000 -0.016 0.000 0.984 330 Q CA 2.507 58.308 55.803 -0.004 0.000 0.846 330 Q CB -0.507 28.233 28.738 0.004 0.000 0.902 330 Q HN 0.796 nan 8.270 nan 0.000 0.421 331 A N 0.061 122.884 122.820 0.005 0.000 1.933 331 A HA -0.207 4.114 4.320 0.002 0.000 0.218 331 A C 2.341 179.924 177.584 -0.001 0.000 1.175 331 A CA 1.514 53.553 52.037 0.003 0.000 0.628 331 A CB -0.983 18.039 19.000 0.037 0.000 0.814 331 A HN 0.656 nan 8.150 nan 0.000 0.444 332 C N -0.225 119.094 119.300 0.031 0.000 2.440 332 C HA -0.064 4.397 4.460 0.002 0.000 0.278 332 C C 2.640 177.586 174.990 -0.074 0.000 1.295 332 C CA 0.958 59.985 59.018 0.016 0.000 1.738 332 C CB -1.410 26.373 27.740 0.071 0.000 1.987 332 C HN 0.629 nan 8.230 nan 0.000 0.492 333 N N 1.332 119.978 118.700 -0.089 0.000 2.142 333 N HA -0.102 4.639 4.740 0.002 0.000 0.186 333 N C 1.198 176.508 175.510 -0.334 0.000 1.023 333 N CA 1.348 54.297 53.050 -0.169 0.000 0.852 333 N CB -0.561 37.864 38.487 -0.104 0.000 0.998 333 N HN 0.503 nan 8.380 nan 0.000 0.424 334 D N 0.733 120.998 120.400 -0.224 0.000 2.178 334 D HA -0.054 4.587 4.640 0.002 0.000 0.201 334 D C 1.716 177.863 176.300 -0.256 0.000 0.980 334 D CA 0.608 54.474 54.000 -0.224 0.000 0.842 334 D CB -0.043 40.697 40.800 -0.100 0.000 0.948 334 D HN 0.268 nan 8.370 nan 0.000 0.472 335 L N -1.055 120.058 121.223 -0.182 0.000 2.607 335 L HA 0.123 4.464 4.340 0.002 0.000 0.228 335 L C -0.153 176.733 176.870 0.026 0.000 1.123 335 L CA 0.028 54.844 54.840 -0.040 0.000 0.890 335 L CB -0.275 41.774 42.059 -0.018 0.000 1.103 335 L HN 0.089 nan 8.230 nan 0.000 0.468 336 H N -2.448 116.594 119.070 -0.047 0.000 2.899 336 H HA -0.209 4.348 4.556 0.002 0.000 0.282 336 H C 1.447 176.588 175.328 -0.310 0.000 1.198 336 H CA 0.710 56.693 56.048 -0.108 0.000 1.140 336 H CB -2.020 27.715 29.762 -0.046 0.000 1.317 336 H HN 0.681 nan 8.280 nan 0.000 0.375 337 C N -2.171 116.989 119.300 -0.233 0.000 2.912 337 C HA 0.744 5.205 4.460 0.002 0.000 0.274 337 C C 1.739 176.596 174.990 -0.220 0.000 1.248 337 C CA -0.161 58.611 59.018 -0.411 0.000 1.694 337 C CB -0.764 26.829 27.740 -0.244 0.000 2.024 337 C HN 0.784 nan 8.230 nan 0.000 0.605 338 A N 1.009 123.751 122.820 -0.129 0.000 2.540 338 A HA 0.441 4.762 4.320 0.002 0.000 0.239 338 A C 1.626 179.169 177.584 -0.068 0.000 1.061 338 A CA 1.137 53.137 52.037 -0.061 0.000 0.758 338 A CB -0.851 18.124 19.000 -0.042 0.000 0.991 338 A HN 2.115 nan 8.150 nan 0.000 0.502 339 G N 1.504 110.289 108.800 -0.025 0.000 2.162 339 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 339 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 339 G C 0.544 175.446 174.900 0.003 0.000 0.976 339 G CA 0.927 46.037 45.100 0.017 0.000 0.655 339 G HN 0.842 nan 8.290 nan 0.000 0.533 340 K N 0.071 120.417 120.400 -0.089 0.000 2.469 340 K HA 0.323 4.644 4.320 0.002 0.000 0.204 340 K C 1.103 177.634 176.600 -0.115 0.000 1.047 340 K CA 0.377 56.590 56.287 -0.123 0.000 1.072 340 K CB 0.945 33.242 32.500 -0.338 0.000 0.863 340 K HN 0.272 nan 8.250 nan 0.000 0.530 341 S N 1.291 116.917 115.700 -0.125 0.000 2.573 341 S HA -0.016 4.455 4.470 0.002 0.000 0.297 341 S C 1.212 175.642 174.600 -0.284 0.000 1.280 341 S CA -0.175 57.951 58.200 -0.124 0.000 1.061 341 S CB 0.292 63.424 63.200 -0.114 0.000 0.812 341 S HN 0.283 nan 8.310 nan 0.000 0.500 342 L N 4.220 125.355 121.223 -0.147 0.000 2.622 342 L HA -0.016 4.325 4.340 0.002 0.000 0.233 342 L C 2.490 179.329 176.870 -0.052 0.000 1.156 342 L CA 1.090 55.853 54.840 -0.129 0.000 0.866 342 L CB -1.107 40.977 42.059 0.042 0.000 0.980 342 L HN 0.885 nan 8.230 nan 0.000 0.448 343 T N -5.090 109.425 114.554 -0.065 0.000 3.067 343 T HA -0.110 4.241 4.350 0.002 0.000 0.261 343 T C 0.916 175.681 174.700 0.108 0.000 1.110 343 T CA -0.003 62.146 62.100 0.081 0.000 1.113 343 T CB -0.223 68.741 68.868 0.159 0.000 0.917 343 T HN 0.385 nan 8.240 nan 0.000 0.499 344 H N 0.384 119.443 119.070 -0.018 0.000 2.741 344 H HA -0.147 4.410 4.556 0.002 0.000 0.305 344 H C -0.698 174.501 175.328 -0.215 0.000 1.169 344 H CA 0.872 56.843 56.048 -0.128 0.000 1.144 344 H CB -2.386 27.422 29.762 0.076 0.000 1.397 344 H HN 0.667 nan 8.280 nan 0.000 0.409 345 H N 1.111 120.050 119.070 -0.218 0.000 3.004 345 H HA 0.174 4.731 4.556 0.002 0.000 0.267 345 H C 0.960 176.144 175.328 -0.239 0.000 1.165 345 H CA 0.212 56.178 56.048 -0.137 0.000 1.450 345 H CB 0.322 30.037 29.762 -0.078 0.000 1.488 345 H HN 0.314 nan 8.280 nan 0.000 0.478 346 H N 0.000 119.138 119.070 0.114 0.000 2.539 346 H HA 0.000 4.557 4.556 0.002 0.000 0.296 346 H CA 0.000 56.100 56.048 0.087 0.000 1.023 346 H CB 0.000 29.803 29.762 0.069 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496