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 3o8q_1_B DATA FIRST_RESID 5 DATA SEQUENCE IDQYAVFGNP INHSKSPFIH TLFARQTQQS MIYTAQCVPV DGFTEAAKHF DATA SEQUENCE FAQGGRGCNV TVPFKEEAYR FADRLTERAR LAGAVNTLKK LDDGEILGDN DATA SEQUENCE TDGEGLVQDL LAQQVLLKGA TILLIGAGGA ARGVLKPLLD QQPASITVTN DATA SEQUENCE RTFAKAEQLA ELVAAYGEVK AQAFEQLKQS YDVIINSTSX XXXGELPAID DATA SEQUENCE PVIFSSRSVC YDMMYGKGYT VFNQWARQHG CAQAIDGLGM LVGQAAESFM DATA SEQUENCE LWRGLRPGTK QILRELRKNL EG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.141 176.117 0.039 0.000 1.063 5 I CA 0.000 61.332 61.300 0.053 0.000 1.566 5 I CB 0.000 38.020 38.000 0.034 0.000 1.214 6 D N 2.574 123.013 120.400 0.064 0.000 2.472 6 D HA 0.143 4.852 4.640 0.114 0.000 0.237 6 D C 0.600 176.902 176.300 0.003 0.000 1.141 6 D CA 0.727 54.738 54.000 0.019 0.000 0.875 6 D CB 0.928 41.795 40.800 0.112 0.000 1.192 6 D HN 0.314 nan 8.370 nan 0.000 0.450 7 Q N 1.333 120.991 119.800 -0.237 0.000 2.274 7 Q HA 0.434 4.842 4.340 0.114 0.000 0.256 7 Q C -0.912 174.769 176.000 -0.531 0.000 0.927 7 Q CA -0.396 55.262 55.803 -0.242 0.000 0.939 7 Q CB 1.093 29.669 28.738 -0.270 0.000 1.201 7 Q HN 0.411 nan 8.270 nan 0.000 0.426 8 Y N 0.143 120.356 120.300 -0.145 0.000 2.576 8 Y HA 0.794 5.392 4.550 0.080 0.000 0.346 8 Y C -0.230 175.236 175.900 -0.722 0.000 1.018 8 Y CA -0.901 56.957 58.100 -0.403 0.000 1.050 8 Y CB 2.235 40.342 38.460 -0.588 0.000 1.280 8 Y HN 0.685 nan 8.280 nan 0.000 0.474 9 A N 0.560 122.769 122.820 -1.018 0.000 2.599 9 A HA 0.761 5.149 4.320 0.114 0.000 0.290 9 A C -2.148 174.732 177.584 -1.174 0.000 1.101 9 A CA -0.740 50.505 52.037 -1.321 0.000 0.674 9 A CB 1.535 19.650 19.000 -1.474 0.000 1.277 9 A HN 0.671 nan 8.150 nan 0.000 0.419 10 V N 0.574 119.988 119.914 -0.834 0.000 2.495 10 V HA 0.818 5.006 4.120 0.114 0.000 0.298 10 V C -1.805 174.001 176.094 -0.480 0.000 1.031 10 V CA -0.682 61.419 62.300 -0.331 0.000 0.871 10 V CB 1.105 33.011 31.823 0.138 0.000 0.988 10 V HN 0.675 nan 8.190 nan 0.000 0.432 11 F N 4.903 124.891 119.950 0.064 0.000 2.482 11 F HA 0.956 5.365 4.527 -0.196 0.000 0.331 11 F C 0.746 176.743 175.800 0.328 0.000 1.115 11 F CA 0.125 58.221 58.000 0.161 0.000 0.955 11 F CB 2.208 41.322 39.000 0.191 0.000 1.136 11 F HN 0.809 nan 8.300 nan 0.000 0.452 12 G N 1.797 110.936 108.800 0.565 0.000 2.488 12 G HA2 0.405 4.433 3.960 0.114 0.000 0.301 12 G HA3 0.405 4.433 3.960 0.114 0.000 0.301 12 G C -2.365 172.678 174.900 0.238 0.000 1.339 12 G CA -0.812 44.498 45.100 0.350 0.000 0.803 12 G HN 0.553 nan 8.290 nan 0.000 0.482 13 N N 0.041 118.696 118.700 -0.076 0.000 2.537 13 N HA 0.383 5.192 4.740 0.114 0.000 0.281 13 N C -2.326 173.126 175.510 -0.097 0.000 1.097 13 N CA -1.287 51.732 53.050 -0.051 0.000 0.964 13 N CB 3.132 41.583 38.487 -0.061 0.000 1.588 13 N HN 0.188 nan 8.380 nan 0.000 0.511 14 P HA 0.157 nan 4.420 nan 0.000 0.245 14 P C 0.685 177.991 177.300 0.010 0.000 1.203 14 P CA 0.168 63.266 63.100 -0.004 0.000 0.792 14 P CB -0.031 31.660 31.700 -0.014 0.000 0.997 15 I N -2.405 118.175 120.570 0.016 0.000 3.815 15 I HA -0.297 3.941 4.170 0.114 0.000 0.126 15 I C 0.373 176.485 176.117 -0.008 0.000 1.050 15 I CA 0.098 61.419 61.300 0.034 0.000 2.736 15 I CB -2.192 35.852 38.000 0.073 0.000 1.417 15 I HN -0.131 nan 8.210 nan 0.000 0.341 16 N N 1.526 120.193 118.700 -0.056 0.000 2.188 16 N HA -0.074 4.734 4.740 0.114 0.000 0.184 16 N C 0.824 176.070 175.510 -0.440 0.000 1.018 16 N CA 1.546 54.457 53.050 -0.231 0.000 0.858 16 N CB -0.181 38.160 38.487 -0.242 0.000 0.989 16 N HN 0.748 nan 8.380 nan 0.000 0.426 17 H N -0.847 118.242 119.070 0.031 0.000 2.624 17 H HA 0.193 4.818 4.556 0.114 0.000 0.233 17 H C -0.359 175.005 175.328 0.060 0.000 1.376 17 H CA -0.322 55.747 56.048 0.035 0.000 1.137 17 H CB 0.167 29.942 29.762 0.022 0.000 1.867 17 H HN -0.064 nan 8.280 nan 0.000 0.547 18 S N 1.286 117.062 115.700 0.127 0.000 2.533 18 S HA 0.031 4.569 4.470 0.114 0.000 0.282 18 S C 1.253 175.932 174.600 0.131 0.000 1.304 18 S CA -0.283 58.002 58.200 0.141 0.000 1.063 18 S CB 0.496 63.777 63.200 0.136 0.000 0.881 18 S HN 0.342 nan 8.310 nan 0.000 0.493 19 K N 3.116 123.594 120.400 0.130 0.000 2.353 19 K HA 0.193 4.581 4.320 0.114 0.000 0.195 19 K C 1.840 178.487 176.600 0.077 0.000 1.031 19 K CA 0.247 56.583 56.287 0.080 0.000 1.079 19 K CB -0.173 32.349 32.500 0.037 0.000 0.857 19 K HN 0.499 nan 8.250 nan 0.000 0.535 20 S N 1.734 117.493 115.700 0.098 0.000 2.368 20 S HA -0.026 4.513 4.470 0.114 0.000 0.224 20 S C -1.025 173.506 174.600 -0.115 0.000 1.029 20 S CA 0.926 59.138 58.200 0.021 0.000 0.988 20 S CB -0.692 62.616 63.200 0.180 0.000 0.838 20 S HN 0.153 nan 8.310 nan 0.000 0.462 21 P HA -0.102 nan 4.420 nan 0.000 0.215 21 P C 1.291 178.626 177.300 0.059 0.000 1.153 21 P CA 0.842 64.028 63.100 0.143 0.000 0.853 21 P CB -0.045 31.790 31.700 0.225 0.000 0.788 22 F N 0.062 119.965 119.950 -0.077 0.000 2.102 22 F HA -0.176 4.417 4.527 0.109 0.000 0.298 22 F C 2.030 177.675 175.800 -0.257 0.000 1.105 22 F CA 1.444 59.372 58.000 -0.121 0.000 1.239 22 F CB -0.810 38.128 39.000 -0.103 0.000 0.991 22 F HN -0.243 nan 8.300 nan 0.000 0.474 23 I N -0.136 120.282 120.570 -0.254 0.000 2.127 23 I HA -0.381 3.857 4.170 0.114 0.000 0.241 23 I C 2.492 177.966 176.117 -1.072 0.000 1.075 23 I CA 1.726 62.584 61.300 -0.736 0.000 1.334 23 I CB -0.808 36.749 38.000 -0.738 0.000 1.040 23 I HN 0.234 nan 8.210 nan 0.000 0.405 24 H N -0.081 118.617 119.070 -0.621 0.000 2.428 24 H HA -0.072 4.573 4.556 0.149 0.000 0.296 24 H C 2.379 177.629 175.328 -0.130 0.000 1.062 24 H CA 1.690 57.552 56.048 -0.309 0.000 1.350 24 H CB -0.285 29.330 29.762 -0.246 0.000 1.403 24 H HN 0.349 nan 8.280 nan 0.000 0.533 25 T N 1.493 115.987 114.554 -0.100 0.000 2.684 25 T HA -0.120 4.298 4.350 0.114 0.000 0.267 25 T C 2.246 176.845 174.700 -0.170 0.000 1.036 25 T CA 0.902 62.956 62.100 -0.076 0.000 1.148 25 T CB -0.269 68.536 68.868 -0.106 0.000 0.863 25 T HN 0.039 nan 8.240 nan 0.000 0.436 26 L N 0.113 121.095 121.223 -0.400 0.000 2.056 26 L HA 0.044 4.453 4.340 0.114 0.000 0.207 26 L C 2.164 178.919 176.870 -0.193 0.000 1.078 26 L CA 1.463 56.079 54.840 -0.373 0.000 0.749 26 L CB -1.035 40.672 42.059 -0.587 0.000 0.901 26 L HN 0.165 nan 8.230 nan 0.000 0.433 27 F N 0.029 119.750 119.950 -0.381 0.000 2.065 27 F HA -0.288 4.301 4.527 0.104 0.000 0.298 27 F C 2.547 178.127 175.800 -0.367 0.000 1.112 27 F CA 1.118 58.774 58.000 -0.574 0.000 1.212 27 F CB -1.581 36.740 39.000 -1.131 0.000 0.975 27 F HN 0.107 nan 8.300 nan 0.000 0.476 28 A N -0.412 122.486 122.820 0.129 0.000 1.902 28 A HA -0.203 4.186 4.320 0.114 0.000 0.217 28 A C 2.438 180.110 177.584 0.147 0.000 1.181 28 A CA 1.639 53.855 52.037 0.299 0.000 0.623 28 A CB -0.794 18.401 19.000 0.324 0.000 0.818 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 R N -0.614 119.920 120.500 0.057 0.000 2.081 29 R HA -0.197 4.212 4.340 0.114 0.000 0.235 29 R C 2.492 178.803 176.300 0.018 0.000 1.131 29 R CA 1.862 57.975 56.100 0.022 0.000 0.960 29 R CB -0.298 29.985 30.300 -0.029 0.000 0.856 29 R HN 0.768 nan 8.270 nan 0.000 0.436 30 Q N -0.123 119.675 119.800 -0.002 0.000 2.119 30 Q HA -0.112 4.296 4.340 0.114 0.000 0.201 30 Q C 1.093 177.101 176.000 0.012 0.000 0.972 30 Q CA 1.933 57.730 55.803 -0.009 0.000 0.847 30 Q CB 0.134 28.852 28.738 -0.033 0.000 0.903 30 Q HN 0.429 nan 8.270 nan 0.000 0.433 31 T N -3.075 111.505 114.554 0.044 0.000 3.145 31 T HA 0.179 4.597 4.350 0.114 0.000 0.255 31 T C -0.063 174.707 174.700 0.116 0.000 1.039 31 T CA 0.027 62.179 62.100 0.087 0.000 0.928 31 T CB 0.275 69.236 68.868 0.155 0.000 1.029 31 T HN 0.402 nan 8.240 nan 0.000 0.554 32 Q N 0.631 120.490 119.800 0.098 0.000 2.487 32 Q HA -0.146 4.263 4.340 0.114 0.000 0.279 32 Q C -0.822 175.244 176.000 0.110 0.000 1.228 32 Q CA 0.376 56.232 55.803 0.088 0.000 0.873 32 Q CB -1.314 27.461 28.738 0.062 0.000 1.260 32 Q HN 0.585 nan 8.270 nan 0.000 0.471 33 Q N 0.309 120.205 119.800 0.161 0.000 2.241 33 Q HA 0.426 4.834 4.340 0.114 0.000 0.254 33 Q C -0.102 175.981 176.000 0.139 0.000 0.917 33 Q CA -0.190 55.707 55.803 0.157 0.000 0.919 33 Q CB 2.052 30.921 28.738 0.218 0.000 1.237 33 Q HN 0.145 nan 8.270 nan 0.000 0.434 34 S N 4.187 119.953 115.700 0.110 0.000 2.434 34 S HA 0.659 5.198 4.470 0.114 0.000 0.318 34 S C -0.421 174.251 174.600 0.120 0.000 1.062 34 S CA -0.435 57.825 58.200 0.100 0.000 1.116 34 S CB -0.382 62.862 63.200 0.072 0.000 0.977 34 S HN 0.555 nan 8.310 nan 0.000 0.480 35 M N 3.957 123.644 119.600 0.144 0.000 2.682 35 M HA 0.598 5.147 4.480 0.114 0.000 0.272 35 M C -1.806 174.609 176.300 0.191 0.000 1.232 35 M CA -0.960 54.456 55.300 0.193 0.000 0.849 35 M CB 1.802 34.540 32.600 0.230 0.000 1.695 35 M HN 0.434 nan 8.290 nan 0.000 0.481 36 I N 1.273 121.971 120.570 0.214 0.000 2.608 36 I HA 0.675 4.913 4.170 0.114 0.000 0.295 36 I C -2.261 174.011 176.117 0.258 0.000 1.049 36 I CA -0.711 60.703 61.300 0.191 0.000 1.063 36 I CB 2.475 40.541 38.000 0.111 0.000 1.248 36 I HN 0.837 nan 8.210 nan 0.000 0.424 37 Y N 5.896 126.257 120.300 0.103 0.000 2.346 37 Y HA 0.534 5.202 4.550 0.197 0.000 0.332 37 Y C -0.661 175.257 175.900 0.031 0.000 0.985 37 Y CA -0.490 57.653 58.100 0.071 0.000 1.112 37 Y CB 1.664 40.184 38.460 0.100 0.000 1.170 37 Y HN 0.620 nan 8.280 nan 0.000 0.447 38 T N 2.069 116.604 114.554 -0.032 0.000 2.908 38 T HA 0.895 5.313 4.350 0.114 0.000 0.290 38 T C -0.677 173.942 174.700 -0.134 0.000 1.034 38 T CA -0.906 61.185 62.100 -0.014 0.000 1.010 38 T CB 1.733 70.566 68.868 -0.059 0.000 1.068 38 T HN 0.867 nan 8.240 nan 0.000 0.481 39 A N 2.676 125.483 122.820 -0.021 0.000 2.260 39 A HA 0.640 5.028 4.320 0.114 0.000 0.308 39 A C -0.195 177.336 177.584 -0.088 0.000 1.254 39 A CA -0.750 51.261 52.037 -0.043 0.000 0.874 39 A CB 0.498 19.540 19.000 0.070 0.000 1.153 39 A HN 0.702 nan 8.150 nan 0.000 0.527 40 Q N 1.803 121.508 119.800 -0.158 0.000 2.347 40 Q HA 0.224 4.633 4.340 0.114 0.000 0.265 40 Q C -0.833 175.239 176.000 0.120 0.000 1.024 40 Q CA -0.292 55.484 55.803 -0.045 0.000 0.731 40 Q CB 1.574 30.248 28.738 -0.106 0.000 1.245 40 Q HN 0.755 nan 8.270 nan 0.000 0.472 41 C N 2.970 122.341 119.300 0.118 0.000 2.637 41 C HA 0.554 5.083 4.460 0.114 0.000 0.418 41 C C 0.247 175.361 174.990 0.206 0.000 1.319 41 C CA 0.029 59.148 59.018 0.169 0.000 1.949 41 C CB -0.186 27.614 27.740 0.099 0.000 2.639 41 C HN 0.609 nan 8.230 nan 0.000 0.594 42 V N 8.135 128.229 119.914 0.301 0.000 2.656 42 V HA 0.457 4.646 4.120 0.114 0.000 0.307 42 V C -2.079 174.192 176.094 0.296 0.000 1.051 42 V CA -1.384 61.056 62.300 0.234 0.000 0.893 42 V CB 1.926 33.821 31.823 0.120 0.000 0.999 42 V HN 0.761 nan 8.190 nan 0.000 0.426 43 P HA 0.034 nan 4.420 nan 0.000 0.269 43 P C 1.085 178.564 177.300 0.298 0.000 1.217 43 P CA -0.001 63.207 63.100 0.179 0.000 0.783 43 P CB 0.497 32.253 31.700 0.094 0.000 0.898 44 V N -1.002 119.063 119.914 0.252 0.000 2.867 44 V HA -0.165 4.024 4.120 0.114 0.000 0.260 44 V C 1.095 177.382 176.094 0.323 0.000 1.099 44 V CA 2.150 64.645 62.300 0.326 0.000 1.122 44 V CB -1.377 30.527 31.823 0.135 0.000 0.708 44 V HN 0.531 nan 8.190 nan 0.000 0.490 45 D N 0.458 120.970 120.400 0.187 0.000 2.340 45 D HA 0.190 4.898 4.640 0.114 0.000 0.217 45 D C 1.587 177.927 176.300 0.068 0.000 1.081 45 D CA 0.773 54.847 54.000 0.123 0.000 0.842 45 D CB 0.208 41.054 40.800 0.078 0.000 0.934 45 D HN 0.517 nan 8.370 nan 0.000 0.511 46 G N -0.543 108.281 108.800 0.040 0.000 3.324 46 G HA2 0.039 4.067 3.960 0.114 0.000 0.251 46 G HA3 0.039 4.067 3.960 0.114 0.000 0.251 46 G C 0.670 175.422 174.900 -0.245 0.000 1.072 46 G CA -0.401 44.654 45.100 -0.074 0.000 0.787 46 G HN 0.168 nan 8.290 nan 0.000 0.537 47 F N 2.054 121.695 119.950 -0.516 0.000 2.069 47 F HA -0.099 4.434 4.527 0.010 0.000 0.298 47 F C 2.553 178.005 175.800 -0.579 0.000 1.113 47 F CA 2.244 59.731 58.000 -0.854 0.000 1.214 47 F CB -0.377 37.807 39.000 -1.360 0.000 0.978 47 F HN 0.095 nan 8.300 nan 0.000 0.474 48 T N 0.382 114.668 114.554 -0.446 0.000 2.720 48 T HA -0.178 4.240 4.350 0.114 0.000 0.268 48 T C 1.799 176.274 174.700 -0.376 0.000 1.037 48 T CA 1.647 63.500 62.100 -0.412 0.000 1.144 48 T CB -0.264 68.617 68.868 0.022 0.000 0.864 48 T HN 0.264 nan 8.240 nan 0.000 0.444 49 E N 0.962 121.023 120.200 -0.231 0.000 2.106 49 E HA -0.002 4.416 4.350 0.114 0.000 0.192 49 E C 2.552 179.088 176.600 -0.107 0.000 0.984 49 E CA 1.014 57.369 56.400 -0.075 0.000 0.806 49 E CB -0.452 29.244 29.700 -0.008 0.000 0.750 49 E HN 0.496 nan 8.360 nan 0.000 0.458 50 A N 1.539 124.128 122.820 -0.384 0.000 1.877 50 A HA -0.122 4.266 4.320 0.114 0.000 0.216 50 A C 2.427 179.613 177.584 -0.663 0.000 1.186 50 A CA 2.199 53.936 52.037 -0.500 0.000 0.620 50 A CB -0.610 17.972 19.000 -0.696 0.000 0.822 50 A HN 0.272 nan 8.150 nan 0.000 0.443 51 A N -0.380 121.805 122.820 -1.057 0.000 1.898 51 A HA -0.143 4.245 4.320 0.114 0.000 0.216 51 A C 2.119 179.582 177.584 -0.202 0.000 1.181 51 A CA 1.770 53.238 52.037 -0.949 0.000 0.620 51 A CB -0.448 17.561 19.000 -1.651 0.000 0.819 51 A HN 0.529 nan 8.150 nan 0.000 0.442 52 K N -1.208 119.116 120.400 -0.126 0.000 2.032 52 K HA -0.213 4.175 4.320 0.114 0.000 0.209 52 K C 1.955 178.530 176.600 -0.041 0.000 1.048 52 K CA 2.008 58.344 56.287 0.082 0.000 0.927 52 K CB -0.362 32.123 32.500 -0.024 0.000 0.712 52 K HN 0.693 nan 8.250 nan 0.000 0.441 53 H N -0.985 118.063 119.070 -0.037 0.000 2.423 53 H HA -0.094 4.526 4.556 0.106 0.000 0.297 53 H C 1.677 176.991 175.328 -0.024 0.000 1.075 53 H CA 1.505 57.533 56.048 -0.033 0.000 1.342 53 H CB -0.116 29.611 29.762 -0.057 0.000 1.395 53 H HN 0.166 nan 8.280 nan 0.000 0.530 54 F N 0.350 120.233 119.950 -0.111 0.000 2.095 54 F HA -0.219 4.536 4.527 0.380 0.000 0.298 54 F C 1.512 177.154 175.800 -0.263 0.000 1.104 54 F CA 1.324 59.194 58.000 -0.217 0.000 1.232 54 F CB -0.541 38.267 39.000 -0.320 0.000 0.987 54 F HN 0.024 nan 8.300 nan 0.000 0.475 55 F N 0.546 120.415 119.950 -0.136 0.000 2.234 55 F HA 0.002 4.612 4.527 0.138 0.000 0.299 55 F C 2.581 178.255 175.800 -0.210 0.000 1.087 55 F CA 1.062 58.925 58.000 -0.228 0.000 1.340 55 F CB -1.440 37.553 39.000 -0.011 0.000 1.031 55 F HN 0.080 nan 8.300 nan 0.000 0.500 56 A N -0.755 122.069 122.820 0.006 0.000 1.972 56 A HA -0.228 4.160 4.320 0.114 0.000 0.219 56 A C 1.944 179.480 177.584 -0.080 0.000 1.169 56 A CA 1.545 53.553 52.037 -0.048 0.000 0.635 56 A CB -0.675 18.271 19.000 -0.090 0.000 0.810 56 A HN 0.379 nan 8.150 nan 0.000 0.446 57 Q N -1.268 118.459 119.800 -0.121 0.000 2.247 57 Q HA 0.353 4.761 4.340 0.114 0.000 0.205 57 Q C 0.811 176.683 176.000 -0.214 0.000 0.896 57 Q CA 0.830 56.554 55.803 -0.132 0.000 0.950 57 Q CB -0.167 28.513 28.738 -0.097 0.000 1.054 57 Q HN 0.863 nan 8.270 nan 0.000 0.482 58 G N -1.743 106.905 108.800 -0.254 0.000 2.179 58 G HA2 -0.206 3.823 3.960 0.114 0.000 0.220 58 G HA3 -0.206 3.823 3.960 0.114 0.000 0.220 58 G C 0.360 174.993 174.900 -0.445 0.000 0.990 58 G CA -0.354 44.584 45.100 -0.271 0.000 0.646 58 G HN 0.657 nan 8.290 nan 0.000 0.517 59 G N -0.349 107.955 108.800 -0.827 0.000 2.391 59 G HA2 0.392 4.421 3.960 0.114 0.000 0.234 59 G HA3 0.392 4.421 3.960 0.114 0.000 0.234 59 G C 0.864 175.386 174.900 -0.629 0.000 1.284 59 G CA 0.078 44.347 45.100 -1.384 0.000 0.873 59 G HN 0.255 nan 8.290 nan 0.000 0.549 60 R N 1.216 121.314 120.500 -0.670 0.000 2.254 60 R HA 0.240 4.649 4.340 0.114 0.000 0.193 60 R C 1.032 177.169 176.300 -0.272 0.000 0.929 60 R CA 0.727 56.549 56.100 -0.464 0.000 1.038 60 R CB 0.592 30.484 30.300 -0.680 0.000 1.009 60 R HN 0.739 nan 8.270 nan 0.000 0.512 61 G N 0.094 108.652 108.800 -0.404 0.000 2.489 61 G HA2 0.409 4.437 3.960 0.114 0.000 0.291 61 G HA3 0.409 4.437 3.960 0.114 0.000 0.291 61 G C -1.378 173.482 174.900 -0.067 0.000 1.487 61 G CA -0.382 44.666 45.100 -0.086 0.000 0.795 61 G HN 0.201 nan 8.290 nan 0.000 0.513 62 C N -0.735 118.770 119.300 0.342 0.000 3.171 62 C HA 0.787 5.316 4.460 0.114 0.000 0.336 62 C C -0.281 175.055 174.990 0.578 0.000 1.198 62 C CA -1.573 57.550 59.018 0.176 0.000 1.319 62 C CB 0.747 28.427 27.740 -0.100 0.000 1.682 62 C HN 0.881 nan 8.230 nan 0.000 0.497 63 N N -0.000 118.983 118.700 0.472 0.000 2.513 63 N HA 0.677 5.485 4.740 0.114 0.000 0.274 63 N C -0.887 174.830 175.510 0.345 0.000 1.189 63 N CA -0.354 52.963 53.050 0.446 0.000 0.975 63 N CB 1.281 40.045 38.487 0.462 0.000 1.157 63 N HN 0.669 nan 8.380 nan 0.000 0.465 64 V N 0.556 120.661 119.914 0.318 0.000 2.577 64 V HA 0.455 4.644 4.120 0.114 0.000 0.303 64 V C 0.253 176.465 176.094 0.198 0.000 1.042 64 V CA -0.777 61.692 62.300 0.282 0.000 0.872 64 V CB 1.266 33.208 31.823 0.199 0.000 0.998 64 V HN 0.900 nan 8.190 nan 0.000 0.423 65 T N 1.162 115.829 114.554 0.189 0.000 2.844 65 T HA 0.692 5.110 4.350 0.114 0.000 0.274 65 T C 0.071 174.769 174.700 -0.003 0.000 0.991 65 T CA -0.745 61.417 62.100 0.103 0.000 0.983 65 T CB 1.566 70.497 68.868 0.104 0.000 1.310 65 T HN 0.298 nan 8.240 nan 0.000 0.596 66 V N 3.325 123.201 119.914 -0.064 0.000 2.788 66 V HA 0.214 4.403 4.120 0.114 0.000 0.307 66 V C -1.334 174.514 176.094 -0.411 0.000 1.069 66 V CA -0.801 61.391 62.300 -0.179 0.000 1.173 66 V CB 0.504 32.255 31.823 -0.120 0.000 0.925 66 V HN 0.844 nan 8.190 nan 0.000 0.492 67 P HA 0.249 nan 4.420 nan 0.000 0.248 67 P C 0.182 177.250 177.300 -0.386 0.000 1.708 67 P CA 0.155 62.977 63.100 -0.464 0.000 1.062 67 P CB -0.126 31.324 31.700 -0.417 0.000 1.562 68 F N -0.232 119.620 119.950 -0.163 0.000 2.653 68 F HA 0.316 4.905 4.527 0.103 0.000 0.304 68 F C 1.956 177.537 175.800 -0.364 0.000 1.092 68 F CA -0.404 57.377 58.000 -0.364 0.000 1.279 68 F CB 0.278 38.832 39.000 -0.743 0.000 1.044 68 F HN -0.165 nan 8.300 nan 0.000 0.564 69 K N 0.930 121.306 120.400 -0.039 0.000 2.097 69 K HA -0.146 4.242 4.320 0.114 0.000 0.205 69 K C 1.518 178.146 176.600 0.046 0.000 1.050 69 K CA 1.357 57.646 56.287 0.004 0.000 0.938 69 K CB -0.093 32.423 32.500 0.028 0.000 0.718 69 K HN 0.391 nan 8.250 nan 0.000 0.442 70 E N 0.785 120.998 120.200 0.022 0.000 2.107 70 E HA -0.182 4.236 4.350 0.114 0.000 0.191 70 E C 2.014 178.683 176.600 0.116 0.000 0.982 70 E CA 0.723 57.143 56.400 0.034 0.000 0.809 70 E CB 0.114 29.799 29.700 -0.025 0.000 0.756 70 E HN 0.319 nan 8.360 nan 0.000 0.459 71 E N 0.773 121.023 120.200 0.084 0.000 2.110 71 E HA -0.180 4.238 4.350 0.114 0.000 0.193 71 E C 1.995 178.729 176.600 0.223 0.000 0.988 71 E CA 0.909 57.395 56.400 0.143 0.000 0.804 71 E CB -0.015 29.757 29.700 0.120 0.000 0.745 71 E HN 0.203 nan 8.360 nan 0.000 0.458 72 A N 0.264 123.133 122.820 0.080 0.000 1.972 72 A HA -0.200 4.188 4.320 0.114 0.000 0.219 72 A C 1.998 179.797 177.584 0.358 0.000 1.169 72 A CA 1.356 53.551 52.037 0.263 0.000 0.635 72 A CB -0.887 18.181 19.000 0.114 0.000 0.810 72 A HN 0.612 nan 8.150 nan 0.000 0.446 73 Y N 0.471 120.863 120.300 0.153 0.000 2.181 73 Y HA -0.236 4.379 4.550 0.109 0.000 0.288 73 Y C 2.523 178.507 175.900 0.140 0.000 1.146 73 Y CA 2.103 60.281 58.100 0.130 0.000 1.164 73 Y CB -0.117 38.393 38.460 0.083 0.000 0.982 73 Y HN 0.246 nan 8.280 nan 0.000 0.515 74 R N -1.038 119.713 120.500 0.419 0.000 2.090 74 R HA -0.134 4.274 4.340 0.114 0.000 0.228 74 R C 2.141 178.573 176.300 0.220 0.000 1.110 74 R CA 1.434 57.710 56.100 0.292 0.000 0.973 74 R CB -0.636 29.825 30.300 0.268 0.000 0.869 74 R HN 0.404 nan 8.270 nan 0.000 0.440 75 F N 2.071 122.114 119.950 0.154 0.000 2.134 75 F HA 0.026 4.643 4.527 0.150 0.000 0.299 75 F C 1.003 176.832 175.800 0.048 0.000 1.097 75 F CA 0.417 58.492 58.000 0.125 0.000 1.264 75 F CB -0.300 38.845 39.000 0.241 0.000 1.001 75 F HN -0.082 nan 8.300 nan 0.000 0.479 76 A N 0.962 123.856 122.820 0.123 0.000 2.531 76 A HA -0.042 4.346 4.320 0.114 0.000 0.236 76 A C 1.217 178.701 177.584 -0.166 0.000 1.062 76 A CA 0.327 52.344 52.037 -0.033 0.000 0.760 76 A CB -0.200 18.811 19.000 0.017 0.000 0.995 76 A HN 0.514 nan 8.150 nan 0.000 0.501 77 D N 0.356 120.635 120.400 -0.203 0.000 2.149 77 D HA -0.015 4.694 4.640 0.114 0.000 0.201 77 D C 0.944 177.167 176.300 -0.128 0.000 0.972 77 D CA 1.352 55.246 54.000 -0.177 0.000 0.835 77 D CB 0.219 40.912 40.800 -0.178 0.000 0.966 77 D HN 0.627 nan 8.370 nan 0.000 0.476 78 R N -0.342 120.092 120.500 -0.111 0.000 2.698 78 R HA 0.511 4.919 4.340 0.114 0.000 0.275 78 R C -1.661 174.582 176.300 -0.095 0.000 1.001 78 R CA -0.570 55.474 56.100 -0.095 0.000 0.896 78 R CB 1.453 31.713 30.300 -0.067 0.000 1.218 78 R HN -0.137 nan 8.270 nan 0.000 0.462 79 L N 2.388 123.545 121.223 -0.110 0.000 2.346 79 L HA 0.478 4.887 4.340 0.114 0.000 0.274 79 L C 0.417 177.257 176.870 -0.051 0.000 1.007 79 L CA -1.009 53.766 54.840 -0.108 0.000 0.818 79 L CB 2.147 44.081 42.059 -0.208 0.000 1.284 79 L HN 0.837 nan 8.230 nan 0.000 0.424 80 T N -2.527 112.014 114.554 -0.022 0.000 2.802 80 T HA 0.085 4.503 4.350 0.114 0.000 0.305 80 T C 0.952 175.651 174.700 -0.002 0.000 1.053 80 T CA -0.612 61.483 62.100 -0.007 0.000 1.058 80 T CB 1.154 70.023 68.868 0.002 0.000 0.988 80 T HN 0.521 nan 8.240 nan 0.000 0.539 81 E N 0.993 121.193 120.200 -0.000 0.000 2.110 81 E HA -0.154 4.265 4.350 0.114 0.000 0.193 81 E C 2.431 179.034 176.600 0.004 0.000 0.988 81 E CA 1.335 57.739 56.400 0.007 0.000 0.804 81 E CB -0.296 29.406 29.700 0.004 0.000 0.745 81 E HN 0.856 nan 8.360 nan 0.000 0.458 82 R N 0.572 121.067 120.500 -0.009 0.000 2.092 82 R HA 0.073 4.482 4.340 0.114 0.000 0.231 82 R C 2.208 178.523 176.300 0.026 0.000 1.119 82 R CA 1.357 57.448 56.100 -0.016 0.000 0.970 82 R CB -0.453 29.828 30.300 -0.031 0.000 0.864 82 R HN 0.048 nan 8.270 nan 0.000 0.440 83 A N 1.805 124.653 122.820 0.048 0.000 1.930 83 A HA -0.096 4.292 4.320 0.114 0.000 0.217 83 A C 2.311 180.006 177.584 0.185 0.000 1.175 83 A CA 1.132 53.231 52.037 0.103 0.000 0.627 83 A CB -0.548 18.499 19.000 0.079 0.000 0.815 83 A HN 0.389 nan 8.150 nan 0.000 0.443 84 R N -0.725 119.855 120.500 0.134 0.000 2.073 84 R HA -0.137 4.272 4.340 0.114 0.000 0.234 84 R C 2.032 178.448 176.300 0.194 0.000 1.134 84 R CA 1.779 58.006 56.100 0.211 0.000 0.952 84 R CB -0.432 29.930 30.300 0.102 0.000 0.850 84 R HN 0.428 nan 8.270 nan 0.000 0.433 85 L N 0.819 122.105 121.223 0.105 0.000 2.046 85 L HA -0.038 4.370 4.340 0.114 0.000 0.208 85 L C 2.257 179.161 176.870 0.058 0.000 1.077 85 L CA 2.110 56.992 54.840 0.070 0.000 0.747 85 L CB -0.620 41.448 42.059 0.014 0.000 0.896 85 L HN 0.245 nan 8.230 nan 0.000 0.432 86 A N -0.857 122.002 122.820 0.064 0.000 2.067 86 A HA 0.172 4.561 4.320 0.114 0.000 0.219 86 A C 1.878 179.480 177.584 0.031 0.000 1.158 86 A CA 1.036 53.101 52.037 0.046 0.000 0.661 86 A CB -1.112 17.922 19.000 0.056 0.000 0.801 86 A HN 0.885 nan 8.150 nan 0.000 0.452 87 G N -2.604 106.230 108.800 0.056 0.000 2.153 87 G HA2 0.187 4.215 3.960 0.114 0.000 0.252 87 G HA3 0.187 4.215 3.960 0.114 0.000 0.252 87 G C 0.231 175.005 174.900 -0.209 0.000 0.994 87 G CA 0.808 45.807 45.100 -0.169 0.000 0.698 87 G HN 1.996 nan 8.290 nan 0.000 0.521 88 A N -1.902 120.989 122.820 0.117 0.000 2.605 88 A HA 0.791 5.179 4.320 0.114 0.000 0.294 88 A C -0.980 176.743 177.584 0.233 0.000 1.062 88 A CA 0.047 52.175 52.037 0.152 0.000 0.682 88 A CB 1.742 20.771 19.000 0.049 0.000 1.278 88 A HN 1.384 nan 8.150 nan 0.000 0.410 89 V N 2.787 122.835 119.914 0.224 0.000 2.487 89 V HA 0.404 4.592 4.120 0.114 0.000 0.298 89 V C 0.268 176.461 176.094 0.165 0.000 1.028 89 V CA -0.175 62.243 62.300 0.196 0.000 0.860 89 V CB 1.783 33.739 31.823 0.222 0.000 0.991 89 V HN 1.041 nan 8.190 nan 0.000 0.427 90 N N 1.949 120.742 118.700 0.156 0.000 2.184 90 N HA 0.089 4.897 4.740 0.114 0.000 0.206 90 N C -0.108 175.535 175.510 0.221 0.000 1.151 90 N CA -0.196 52.955 53.050 0.169 0.000 0.878 90 N CB 1.228 39.798 38.487 0.137 0.000 1.014 90 N HN 0.534 nan 8.380 nan 0.000 0.512 91 T N 1.204 115.898 114.554 0.233 0.000 3.109 91 T HA 0.453 4.872 4.350 0.114 0.000 0.311 91 T C -0.755 174.168 174.700 0.371 0.000 1.011 91 T CA -0.544 61.734 62.100 0.297 0.000 1.026 91 T CB 1.810 70.731 68.868 0.088 0.000 1.047 91 T HN 0.006 nan 8.240 nan 0.000 0.448 92 L N 2.738 124.295 121.223 0.557 0.000 2.334 92 L HA 0.708 5.117 4.340 0.114 0.000 0.276 92 L C -0.087 177.205 176.870 0.703 0.000 1.014 92 L CA -0.864 54.309 54.840 0.554 0.000 0.815 92 L CB 1.966 44.412 42.059 0.645 0.000 1.268 92 L HN 0.420 nan 8.230 nan 0.000 0.428 93 K N 3.001 123.688 120.400 0.480 0.000 2.482 93 K HA 0.314 4.703 4.320 0.114 0.000 0.251 93 K C -1.132 175.580 176.600 0.187 0.000 0.936 93 K CA -0.814 55.757 56.287 0.474 0.000 0.791 93 K CB 1.968 34.765 32.500 0.494 0.000 1.213 93 K HN 0.443 nan 8.250 nan 0.000 0.428 94 K N 6.260 126.746 120.400 0.144 0.000 2.316 94 K HA 0.207 4.596 4.320 0.114 0.000 0.289 94 K C -0.559 176.059 176.600 0.029 0.000 1.070 94 K CA -0.392 55.882 56.287 -0.022 0.000 0.928 94 K CB 0.429 32.931 32.500 0.003 0.000 1.039 94 K HN 0.545 nan 8.250 nan 0.000 0.480 95 L N 3.282 124.502 121.223 -0.004 0.000 2.439 95 L HA 0.100 4.508 4.340 0.114 0.000 0.259 95 L C 1.132 177.999 176.870 -0.005 0.000 1.129 95 L CA -0.782 54.066 54.840 0.014 0.000 0.803 95 L CB 0.701 42.761 42.059 0.001 0.000 1.161 95 L HN 0.721 nan 8.230 nan 0.000 0.462 96 D N 0.536 120.939 120.400 0.005 0.000 2.221 96 D HA -0.167 4.542 4.640 0.114 0.000 0.204 96 D C 1.105 177.395 176.300 -0.017 0.000 0.982 96 D CA 1.218 55.215 54.000 -0.004 0.000 0.857 96 D CB -0.136 40.666 40.800 0.004 0.000 0.934 96 D HN 0.611 nan 8.370 nan 0.000 0.475 97 D N -1.362 119.024 120.400 -0.023 0.000 2.328 97 D HA 0.149 4.857 4.640 0.114 0.000 0.226 97 D C 1.538 177.810 176.300 -0.047 0.000 1.066 97 D CA 0.634 54.615 54.000 -0.032 0.000 0.861 97 D CB -0.025 40.758 40.800 -0.030 0.000 0.912 97 D HN 0.182 nan 8.370 nan 0.000 0.521 98 G N -0.419 108.348 108.800 -0.055 0.000 2.253 98 G HA2 -0.276 3.752 3.960 0.114 0.000 0.251 98 G HA3 -0.276 3.752 3.960 0.114 0.000 0.251 98 G C 0.124 174.956 174.900 -0.112 0.000 0.998 98 G CA 0.001 45.054 45.100 -0.078 0.000 0.621 98 G HN 0.371 nan 8.290 nan 0.000 0.524 99 E N 0.686 120.825 120.200 -0.102 0.000 2.366 99 E HA 0.398 4.816 4.350 0.114 0.000 0.266 99 E C 0.480 176.989 176.600 -0.152 0.000 1.051 99 E CA -0.336 55.987 56.400 -0.127 0.000 0.884 99 E CB 0.976 30.620 29.700 -0.094 0.000 1.006 99 E HN 0.258 nan 8.360 nan 0.000 0.417 100 I N 3.584 124.029 120.570 -0.208 0.000 2.297 100 I HA 0.129 4.367 4.170 0.114 0.000 0.291 100 I C 0.181 176.241 176.117 -0.096 0.000 1.033 100 I CA -0.858 60.309 61.300 -0.223 0.000 1.253 100 I CB 0.260 38.047 38.000 -0.353 0.000 1.396 100 I HN 0.281 nan 8.210 nan 0.000 0.476 101 L N 6.667 127.881 121.223 -0.014 0.000 2.292 101 L HA 0.705 5.113 4.340 0.114 0.000 0.284 101 L C 0.394 177.319 176.870 0.092 0.000 1.065 101 L CA 0.211 55.067 54.840 0.027 0.000 0.806 101 L CB 1.414 43.503 42.059 0.050 0.000 1.175 101 L HN 0.637 nan 8.230 nan 0.000 0.431 102 G N 3.005 111.843 108.800 0.063 0.000 2.372 102 G HA2 0.501 4.529 3.960 0.114 0.000 0.323 102 G HA3 0.501 4.529 3.960 0.114 0.000 0.323 102 G C -1.403 173.540 174.900 0.072 0.000 1.152 102 G CA -0.289 44.872 45.100 0.102 0.000 0.906 102 G HN 0.618 nan 8.290 nan 0.000 0.460 103 D N -0.030 120.431 120.400 0.102 0.000 2.531 103 D HA 0.401 5.109 4.640 0.114 0.000 0.244 103 D C -1.034 175.313 176.300 0.079 0.000 1.090 103 D CA -0.718 53.321 54.000 0.065 0.000 0.989 103 D CB 2.202 43.024 40.800 0.036 0.000 1.433 103 D HN 0.248 nan 8.370 nan 0.000 0.492 104 N N 0.209 118.941 118.700 0.054 0.000 2.504 104 N HA 0.162 4.970 4.740 0.114 0.000 0.280 104 N C -0.234 175.291 175.510 0.025 0.000 1.052 104 N CA -0.209 52.875 53.050 0.056 0.000 0.887 104 N CB 1.322 39.849 38.487 0.066 0.000 1.323 104 N HN 0.404 nan 8.380 nan 0.000 0.509 105 T N -0.878 113.690 114.554 0.022 0.000 3.069 105 T HA 0.144 4.562 4.350 0.114 0.000 0.252 105 T C 0.754 175.464 174.700 0.017 0.000 1.053 105 T CA 0.048 62.150 62.100 0.002 0.000 0.964 105 T CB 0.336 69.192 68.868 -0.020 0.000 1.005 105 T HN 0.190 nan 8.240 nan 0.000 0.532 106 D N 2.333 122.752 120.400 0.033 0.000 2.097 106 D HA -0.035 4.674 4.640 0.114 0.000 0.195 106 D C 2.323 178.631 176.300 0.012 0.000 0.989 106 D CA 1.658 55.681 54.000 0.038 0.000 0.827 106 D CB -0.677 40.152 40.800 0.048 0.000 0.966 106 D HN 0.566 nan 8.370 nan 0.000 0.456 107 G N 0.670 109.468 108.800 -0.003 0.000 2.421 107 G HA2 -0.290 3.738 3.960 0.114 0.000 0.216 107 G HA3 -0.290 3.738 3.960 0.114 0.000 0.216 107 G C 1.652 176.530 174.900 -0.036 0.000 1.171 107 G CA 0.854 45.939 45.100 -0.025 0.000 0.775 107 G HN 0.202 nan 8.290 nan 0.000 0.543 108 E N 0.729 120.911 120.200 -0.030 0.000 2.077 108 E HA -0.013 4.406 4.350 0.114 0.000 0.193 108 E C 2.627 179.210 176.600 -0.030 0.000 0.989 108 E CA 1.457 57.837 56.400 -0.034 0.000 0.800 108 E CB -0.893 28.788 29.700 -0.032 0.000 0.746 108 E HN 0.248 nan 8.360 nan 0.000 0.452 109 G N 0.630 109.422 108.800 -0.014 0.000 2.418 109 G HA2 -0.254 3.774 3.960 0.114 0.000 0.217 109 G HA3 -0.254 3.774 3.960 0.114 0.000 0.217 109 G C 1.517 176.408 174.900 -0.015 0.000 1.158 109 G CA 0.966 46.066 45.100 -0.000 0.000 0.771 109 G HN 0.355 nan 8.290 nan 0.000 0.545 110 L N 0.841 122.040 121.223 -0.039 0.000 1.994 110 L HA -0.021 4.388 4.340 0.114 0.000 0.208 110 L C 2.931 179.708 176.870 -0.156 0.000 1.071 110 L CA 1.567 56.337 54.840 -0.117 0.000 0.745 110 L CB -0.709 41.265 42.059 -0.143 0.000 0.892 110 L HN 0.081 nan 8.230 nan 0.000 0.431 111 V N -0.136 119.713 119.914 -0.108 0.000 2.287 111 V HA -0.308 3.880 4.120 0.114 0.000 0.248 111 V C 2.714 178.767 176.094 -0.068 0.000 1.053 111 V CA 1.901 64.145 62.300 -0.093 0.000 1.027 111 V CB -0.763 31.020 31.823 -0.065 0.000 0.646 111 V HN 0.554 nan 8.190 nan 0.000 0.447 112 Q N -0.594 119.178 119.800 -0.048 0.000 2.167 112 Q HA -0.211 4.197 4.340 0.114 0.000 0.202 112 Q C 2.010 178.000 176.000 -0.016 0.000 0.970 112 Q CA 1.777 57.563 55.803 -0.029 0.000 0.855 112 Q CB -0.537 28.186 28.738 -0.025 0.000 0.911 112 Q HN 0.714 nan 8.270 nan 0.000 0.438 113 D N 0.393 120.786 120.400 -0.013 0.000 2.097 113 D HA -0.093 4.615 4.640 0.114 0.000 0.197 113 D C 2.034 178.353 176.300 0.031 0.000 0.984 113 D CA 0.772 54.791 54.000 0.032 0.000 0.826 113 D CB -0.103 40.755 40.800 0.097 0.000 0.973 113 D HN 0.125 nan 8.370 nan 0.000 0.460 114 L N -0.091 121.102 121.223 -0.050 0.000 2.012 114 L HA -0.185 4.224 4.340 0.114 0.000 0.210 114 L C 2.657 179.526 176.870 -0.002 0.000 1.073 114 L CA 0.857 55.672 54.840 -0.042 0.000 0.748 114 L CB -0.405 41.572 42.059 -0.137 0.000 0.891 114 L HN 0.172 nan 8.230 nan 0.000 0.431 115 L N -0.798 120.416 121.223 -0.016 0.000 2.056 115 L HA -0.177 4.231 4.340 0.114 0.000 0.207 115 L C 2.832 179.706 176.870 0.006 0.000 1.078 115 L CA 1.115 55.952 54.840 -0.006 0.000 0.749 115 L CB -0.739 41.311 42.059 -0.014 0.000 0.901 115 L HN 0.245 nan 8.230 nan 0.000 0.433 116 A N -0.643 122.182 122.820 0.009 0.000 1.969 116 A HA -0.197 4.192 4.320 0.114 0.000 0.218 116 A C 2.096 179.695 177.584 0.025 0.000 1.169 116 A CA 1.178 53.223 52.037 0.014 0.000 0.635 116 A CB -0.364 18.644 19.000 0.013 0.000 0.810 116 A HN 0.481 nan 8.150 nan 0.000 0.445 117 Q N -0.851 118.973 119.800 0.040 0.000 2.482 117 Q HA -0.030 4.378 4.340 0.114 0.000 0.209 117 Q C -0.386 175.640 176.000 0.043 0.000 0.961 117 Q CA 0.314 56.148 55.803 0.051 0.000 0.945 117 Q CB 0.158 28.947 28.738 0.085 0.000 1.012 117 Q HN 0.599 nan 8.270 nan 0.000 0.515 118 Q N -1.131 118.688 119.800 0.032 0.000 2.493 118 Q HA -0.136 4.273 4.340 0.114 0.000 0.278 118 Q C -0.849 175.169 176.000 0.031 0.000 1.216 118 Q CA 0.485 56.303 55.803 0.025 0.000 0.875 118 Q CB -2.599 26.151 28.738 0.021 0.000 1.262 118 Q HN 0.165 nan 8.270 nan 0.000 0.468 119 V N 1.436 121.371 119.914 0.035 0.000 2.461 119 V HA 0.204 4.393 4.120 0.114 0.000 0.275 119 V C 0.703 176.810 176.094 0.023 0.000 1.047 119 V CA -0.618 61.704 62.300 0.038 0.000 0.955 119 V CB 1.150 33.003 31.823 0.049 0.000 0.988 119 V HN 0.339 nan 8.190 nan 0.000 0.471 120 L N 6.351 127.589 121.223 0.024 0.000 2.312 120 L HA 0.313 4.721 4.340 0.114 0.000 0.287 120 L C 0.745 177.627 176.870 0.019 0.000 1.091 120 L CA 0.687 55.538 54.840 0.018 0.000 0.846 120 L CB 0.181 42.252 42.059 0.019 0.000 1.219 120 L HN 0.594 nan 8.230 nan 0.000 0.439 121 L N 2.547 123.776 121.223 0.011 0.000 2.162 121 L HA 0.085 4.493 4.340 0.114 0.000 0.205 121 L C 1.148 178.026 176.870 0.013 0.000 1.086 121 L CA 0.140 54.985 54.840 0.009 0.000 0.778 121 L CB -0.290 41.765 42.059 -0.006 0.000 0.928 121 L HN 0.538 nan 8.230 nan 0.000 0.446 122 K N 0.816 121.222 120.400 0.011 0.000 2.472 122 K HA 0.111 4.499 4.320 0.114 0.000 0.280 122 K C 0.999 177.609 176.600 0.017 0.000 1.028 122 K CA 0.872 57.167 56.287 0.013 0.000 1.045 122 K CB 0.295 32.801 32.500 0.010 0.000 0.902 122 K HN 0.261 nan 8.250 nan 0.000 0.478 123 G N 2.014 110.825 108.800 0.019 0.000 2.168 123 G HA2 -0.311 3.717 3.960 0.114 0.000 0.263 123 G HA3 -0.311 3.717 3.960 0.114 0.000 0.263 123 G C 0.074 174.989 174.900 0.026 0.000 0.977 123 G CA 0.272 45.385 45.100 0.021 0.000 0.659 123 G HN 0.886 nan 8.290 nan 0.000 0.533 124 A N 0.108 122.948 122.820 0.032 0.000 2.302 124 A HA 0.814 5.203 4.320 0.114 0.000 0.285 124 A C 0.778 178.400 177.584 0.063 0.000 1.105 124 A CA 0.769 52.833 52.037 0.045 0.000 0.816 124 A CB 0.576 19.604 19.000 0.046 0.000 1.067 124 A HN 1.672 nan 8.150 nan 0.000 0.489 125 T N 0.172 114.779 114.554 0.087 0.000 2.771 125 T HA 0.631 5.049 4.350 0.114 0.000 0.291 125 T C -0.312 174.514 174.700 0.210 0.000 0.954 125 T CA -0.187 62.004 62.100 0.152 0.000 1.045 125 T CB -0.141 68.816 68.868 0.148 0.000 0.917 125 T HN 0.366 nan 8.240 nan 0.000 0.484 126 I N 3.710 124.376 120.570 0.159 0.000 2.433 126 I HA 0.421 4.659 4.170 0.114 0.000 0.292 126 I C -0.785 175.284 176.117 -0.080 0.000 1.001 126 I CA -1.313 60.023 61.300 0.060 0.000 1.119 126 I CB 2.000 40.012 38.000 0.021 0.000 1.289 126 I HN 0.496 nan 8.210 nan 0.000 0.438 127 L N 7.540 128.607 121.223 -0.261 0.000 2.287 127 L HA 0.526 4.935 4.340 0.114 0.000 0.287 127 L C -1.200 175.546 176.870 -0.206 0.000 1.022 127 L CA -0.470 54.087 54.840 -0.472 0.000 0.814 127 L CB 1.397 42.912 42.059 -0.907 0.000 1.217 127 L HN 0.483 nan 8.230 nan 0.000 0.420 128 L N 6.883 128.022 121.223 -0.139 0.000 2.276 128 L HA 0.561 4.969 4.340 0.114 0.000 0.286 128 L C -0.786 176.054 176.870 -0.050 0.000 1.024 128 L CA -0.025 54.771 54.840 -0.074 0.000 0.826 128 L CB 0.859 42.889 42.059 -0.048 0.000 1.211 128 L HN 0.536 nan 8.230 nan 0.000 0.422 129 I N 5.820 126.361 120.570 -0.048 0.000 2.304 129 I HA 0.674 4.912 4.170 0.114 0.000 0.291 129 I C 0.674 176.804 176.117 0.022 0.000 1.018 129 I CA -0.198 61.102 61.300 -0.000 0.000 1.260 129 I CB 0.755 38.729 38.000 -0.044 0.000 1.390 129 I HN 0.817 nan 8.210 nan 0.000 0.475 130 G N 4.426 113.279 108.800 0.089 0.000 2.770 130 G HA2 0.179 4.207 3.960 0.114 0.000 0.686 130 G HA3 0.179 4.207 3.960 0.114 0.000 0.686 130 G C -0.475 174.436 174.900 0.019 0.000 1.180 130 G CA -0.293 44.843 45.100 0.060 0.000 0.767 130 G HN 0.917 nan 8.290 nan 0.000 0.646 131 A N 0.766 123.584 122.820 -0.003 0.000 2.594 131 A HA 0.801 5.190 4.320 0.114 0.000 0.292 131 A C 1.241 178.803 177.584 -0.037 0.000 1.026 131 A CA 1.186 53.204 52.037 -0.032 0.000 0.983 131 A CB -0.066 18.896 19.000 -0.063 0.000 1.233 131 A HN 2.209 nan 8.150 nan 0.000 0.519 132 G N -0.939 107.845 108.800 -0.026 0.000 2.494 132 G HA2 0.412 4.440 3.960 0.114 0.000 0.270 132 G HA3 0.412 4.440 3.960 0.114 0.000 0.270 132 G C 1.142 176.025 174.900 -0.027 0.000 1.423 132 G CA 0.184 45.267 45.100 -0.029 0.000 1.055 132 G HN 0.534 nan 8.290 nan 0.000 0.536 133 G N -0.390 108.394 108.800 -0.027 0.000 2.422 133 G HA2 0.052 4.080 3.960 0.114 0.000 0.218 133 G HA3 0.052 4.080 3.960 0.114 0.000 0.218 133 G C 1.945 176.839 174.900 -0.010 0.000 1.146 133 G CA 1.804 46.890 45.100 -0.023 0.000 0.769 133 G HN 0.884 nan 8.290 nan 0.000 0.547 134 A N 1.251 124.067 122.820 -0.007 0.000 1.877 134 A HA 0.238 4.627 4.320 0.114 0.000 0.216 134 A C 2.836 180.419 177.584 -0.001 0.000 1.186 134 A CA 2.356 54.395 52.037 0.004 0.000 0.620 134 A CB -0.859 18.145 19.000 0.007 0.000 0.822 134 A HN 0.781 nan 8.150 nan 0.000 0.443 135 A N -0.396 122.419 122.820 -0.009 0.000 1.877 135 A HA -0.168 4.220 4.320 0.114 0.000 0.216 135 A C 2.259 179.835 177.584 -0.015 0.000 1.186 135 A CA 1.780 53.809 52.037 -0.014 0.000 0.620 135 A CB -0.521 18.469 19.000 -0.016 0.000 0.822 135 A HN 0.558 nan 8.150 nan 0.000 0.443 136 R N -0.517 119.974 120.500 -0.015 0.000 2.105 136 R HA -0.118 4.291 4.340 0.114 0.000 0.239 136 R C 2.042 178.337 176.300 -0.008 0.000 1.135 136 R CA 1.508 57.600 56.100 -0.013 0.000 0.967 136 R CB -0.594 29.694 30.300 -0.019 0.000 0.861 136 R HN 0.458 nan 8.270 nan 0.000 0.442 137 G N -0.327 108.471 108.800 -0.004 0.000 2.598 137 G HA2 -0.095 3.933 3.960 0.114 0.000 0.215 137 G HA3 -0.095 3.933 3.960 0.114 0.000 0.215 137 G C 1.110 176.004 174.900 -0.009 0.000 1.131 137 G CA 0.730 45.831 45.100 0.002 0.000 0.785 137 G HN 0.363 nan 8.290 nan 0.000 0.539 138 V N -2.699 117.205 119.914 -0.017 0.000 3.605 138 V HA 0.351 4.539 4.120 0.114 0.000 0.284 138 V C 2.099 178.171 176.094 -0.037 0.000 1.386 138 V CA 0.140 62.421 62.300 -0.031 0.000 1.053 138 V CB 0.165 31.965 31.823 -0.037 0.000 0.857 138 V HN 0.091 nan 8.190 nan 0.000 0.436 139 L N 0.978 122.184 121.223 -0.028 0.000 2.027 139 L HA 0.053 4.462 4.340 0.114 0.000 0.206 139 L C 2.467 179.321 176.870 -0.026 0.000 1.074 139 L CA 2.167 56.995 54.840 -0.019 0.000 0.745 139 L CB -0.860 41.197 42.059 -0.003 0.000 0.898 139 L HN 0.283 nan 8.230 nan 0.000 0.433 140 K N -0.359 120.007 120.400 -0.057 0.000 2.057 140 K HA -0.088 4.301 4.320 0.114 0.000 0.206 140 K C -0.274 176.261 176.600 -0.109 0.000 1.050 140 K CA 1.569 57.782 56.287 -0.124 0.000 0.935 140 K CB -1.322 31.010 32.500 -0.280 0.000 0.715 140 K HN 0.256 nan 8.250 nan 0.000 0.439 141 P HA -0.116 nan 4.420 nan 0.000 0.216 141 P C 1.530 178.798 177.300 -0.053 0.000 1.150 141 P CA 1.144 64.201 63.100 -0.071 0.000 0.837 141 P CB -0.006 31.657 31.700 -0.062 0.000 0.786 142 L N -1.728 119.467 121.223 -0.047 0.000 2.046 142 L HA -0.171 4.238 4.340 0.114 0.000 0.208 142 L C 2.313 179.174 176.870 -0.014 0.000 1.077 142 L CA 1.017 55.836 54.840 -0.036 0.000 0.747 142 L CB -1.019 41.018 42.059 -0.036 0.000 0.896 142 L HN -0.012 nan 8.230 nan 0.000 0.432 143 L N -0.090 121.131 121.223 -0.003 0.000 2.131 143 L HA -0.223 4.185 4.340 0.114 0.000 0.210 143 L C 1.832 178.718 176.870 0.027 0.000 1.092 143 L CA 1.756 56.614 54.840 0.029 0.000 0.759 143 L CB -0.691 41.410 42.059 0.069 0.000 0.903 143 L HN 0.220 nan 8.230 nan 0.000 0.435 144 D N -1.053 119.346 120.400 -0.002 0.000 2.348 144 D HA -0.101 4.607 4.640 0.114 0.000 0.216 144 D C 1.646 177.946 176.300 -0.000 0.000 0.970 144 D CA 0.498 54.496 54.000 -0.003 0.000 0.889 144 D CB 0.084 40.864 40.800 -0.033 0.000 0.912 144 D HN 0.412 nan 8.370 nan 0.000 0.524 145 Q N 0.014 119.812 119.800 -0.003 0.000 2.403 145 Q HA 0.067 4.475 4.340 0.114 0.000 0.203 145 Q C 0.058 176.062 176.000 0.008 0.000 0.932 145 Q CA 0.017 55.819 55.803 -0.002 0.000 0.945 145 Q CB 0.110 28.842 28.738 -0.010 0.000 1.045 145 Q HN 0.393 nan 8.270 nan 0.000 0.511 146 Q N 0.430 120.240 119.800 0.016 0.000 2.464 146 Q HA -0.147 4.262 4.340 0.114 0.000 0.304 146 Q C -2.199 173.814 176.000 0.022 0.000 1.401 146 Q CA 0.120 55.936 55.803 0.022 0.000 0.806 146 Q CB -1.437 27.313 28.738 0.019 0.000 1.134 146 Q HN 0.316 nan 8.270 nan 0.000 0.411 147 P HA 0.020 nan 4.420 nan 0.000 0.272 147 P C 0.539 177.859 177.300 0.033 0.000 1.240 147 P CA 0.659 63.776 63.100 0.028 0.000 0.791 147 P CB 0.797 32.515 31.700 0.030 0.000 0.978 148 A N 2.054 124.895 122.820 0.036 0.000 1.908 148 A HA -0.029 4.359 4.320 0.114 0.000 0.218 148 A C 1.018 178.628 177.584 0.045 0.000 1.181 148 A CA 2.076 54.135 52.037 0.036 0.000 0.627 148 A CB -0.983 18.038 19.000 0.034 0.000 0.818 148 A HN 0.807 nan 8.150 nan 0.000 0.445 149 S N -2.660 113.075 115.700 0.059 0.000 2.578 149 S HA 0.656 5.194 4.470 0.114 0.000 0.272 149 S C -1.124 173.519 174.600 0.072 0.000 1.145 149 S CA -0.786 57.455 58.200 0.067 0.000 0.835 149 S CB 0.728 63.979 63.200 0.085 0.000 1.104 149 S HN 0.361 nan 8.310 nan 0.000 0.458 150 I N 1.427 122.032 120.570 0.059 0.000 2.466 150 I HA 0.454 4.693 4.170 0.114 0.000 0.289 150 I C -0.698 175.441 176.117 0.037 0.000 1.026 150 I CA -0.510 60.812 61.300 0.037 0.000 1.078 150 I CB 2.422 40.433 38.000 0.020 0.000 1.249 150 I HN 0.665 nan 8.210 nan 0.000 0.429 151 T N 5.491 120.049 114.554 0.007 0.000 2.770 151 T HA 0.419 4.838 4.350 0.114 0.000 0.283 151 T C -0.146 174.532 174.700 -0.037 0.000 0.988 151 T CA -0.419 61.685 62.100 0.005 0.000 0.957 151 T CB 1.584 70.460 68.868 0.013 0.000 0.930 151 T HN 0.166 nan 8.240 nan 0.000 0.443 152 V N 3.576 123.490 119.914 0.000 0.000 2.439 152 V HA 0.653 4.841 4.120 0.114 0.000 0.282 152 V C 0.571 176.688 176.094 0.038 0.000 1.039 152 V CA -0.420 61.878 62.300 -0.003 0.000 0.913 152 V CB 1.607 33.419 31.823 -0.018 0.000 0.983 152 V HN 0.916 nan 8.190 nan 0.000 0.460 153 T N 4.031 118.629 114.554 0.073 0.000 2.906 153 T HA 0.656 5.075 4.350 0.114 0.000 0.295 153 T C -1.099 173.736 174.700 0.224 0.000 1.075 153 T CA -0.596 61.620 62.100 0.194 0.000 1.005 153 T CB 1.726 70.766 68.868 0.287 0.000 1.136 153 T HN 0.825 nan 8.240 nan 0.000 0.498 154 N N 0.257 119.067 118.700 0.183 0.000 2.598 154 N HA 0.382 5.190 4.740 0.114 0.000 0.263 154 N C 0.367 175.583 175.510 -0.491 0.000 1.254 154 N CA -0.628 52.430 53.050 0.013 0.000 0.863 154 N CB 1.654 40.108 38.487 -0.054 0.000 1.586 154 N HN 0.439 nan 8.380 nan 0.000 0.491 155 R N 0.400 120.525 120.500 -0.624 0.000 2.105 155 R HA -0.015 4.393 4.340 0.114 0.000 0.239 155 R C -0.081 175.944 176.300 -0.458 0.000 1.135 155 R CA 2.210 57.783 56.100 -0.878 0.000 0.967 155 R CB -0.656 29.437 30.300 -0.345 0.000 0.861 155 R HN 0.701 nan 8.270 nan 0.000 0.442 156 T N -2.465 111.943 114.554 -0.243 0.000 2.770 156 T HA 0.202 4.620 4.350 0.114 0.000 0.297 156 T C 0.645 175.302 174.700 -0.072 0.000 0.997 156 T CA -0.737 61.293 62.100 -0.117 0.000 0.949 156 T CB 0.802 69.624 68.868 -0.078 0.000 0.941 156 T HN 0.179 nan 8.240 nan 0.000 0.457 157 F N 3.588 123.458 119.950 -0.133 0.000 2.161 157 F HA -0.023 4.574 4.527 0.115 0.000 0.300 157 F C 2.339 178.108 175.800 -0.051 0.000 1.089 157 F CA 1.671 59.620 58.000 -0.084 0.000 1.282 157 F CB -0.658 38.306 39.000 -0.060 0.000 1.010 157 F HN 0.733 nan 8.300 nan 0.000 0.485 158 A N 0.408 123.159 122.820 -0.114 0.000 1.940 158 A HA -0.234 4.154 4.320 0.114 0.000 0.219 158 A C 2.280 179.706 177.584 -0.263 0.000 1.176 158 A CA 1.926 53.853 52.037 -0.184 0.000 0.631 158 A CB -0.677 18.303 19.000 -0.033 0.000 0.814 158 A HN 0.490 nan 8.150 nan 0.000 0.446 159 K N -0.424 119.853 120.400 -0.204 0.000 2.148 159 K HA -0.023 4.365 4.320 0.114 0.000 0.204 159 K C 2.307 178.780 176.600 -0.211 0.000 1.050 159 K CA 0.981 57.168 56.287 -0.167 0.000 0.942 159 K CB -0.304 32.128 32.500 -0.112 0.000 0.724 159 K HN 0.455 nan 8.250 nan 0.000 0.446 160 A N 1.722 124.360 122.820 -0.303 0.000 1.902 160 A HA -0.223 4.165 4.320 0.114 0.000 0.217 160 A C 2.088 179.461 177.584 -0.353 0.000 1.181 160 A CA 1.548 53.408 52.037 -0.295 0.000 0.623 160 A CB -0.431 18.396 19.000 -0.288 0.000 0.818 160 A HN 0.363 nan 8.150 nan 0.000 0.443 161 E N -0.428 119.405 120.200 -0.611 0.000 2.058 161 E HA -0.264 4.154 4.350 0.114 0.000 0.194 161 E C 2.238 178.717 176.600 -0.201 0.000 0.997 161 E CA 1.493 57.633 56.400 -0.434 0.000 0.801 161 E CB -0.157 29.237 29.700 -0.510 0.000 0.746 161 E HN 0.749 nan 8.360 nan 0.000 0.450 162 Q N -0.087 119.604 119.800 -0.183 0.000 2.084 162 Q HA -0.192 4.216 4.340 0.114 0.000 0.202 162 Q C 2.309 178.264 176.000 -0.074 0.000 0.978 162 Q CA 1.168 56.910 55.803 -0.102 0.000 0.844 162 Q CB -0.115 28.567 28.738 -0.092 0.000 0.898 162 Q HN 0.257 nan 8.270 nan 0.000 0.426 163 L N 0.505 121.676 121.223 -0.087 0.000 2.056 163 L HA -0.083 4.325 4.340 0.114 0.000 0.207 163 L C 2.127 178.979 176.870 -0.030 0.000 1.078 163 L CA 2.013 56.822 54.840 -0.052 0.000 0.749 163 L CB -0.879 41.146 42.059 -0.057 0.000 0.901 163 L HN 0.113 nan 8.230 nan 0.000 0.433 164 A N -0.927 121.865 122.820 -0.048 0.000 1.902 164 A HA -0.211 4.177 4.320 0.114 0.000 0.217 164 A C 2.168 179.748 177.584 -0.007 0.000 1.181 164 A CA 1.727 53.753 52.037 -0.019 0.000 0.623 164 A CB -0.570 18.417 19.000 -0.022 0.000 0.818 164 A HN 0.592 nan 8.150 nan 0.000 0.443 165 E N -0.773 119.414 120.200 -0.021 0.000 2.110 165 E HA -0.179 4.240 4.350 0.114 0.000 0.193 165 E C 1.913 178.511 176.600 -0.003 0.000 0.988 165 E CA 1.093 57.485 56.400 -0.013 0.000 0.804 165 E CB -0.260 29.429 29.700 -0.019 0.000 0.745 165 E HN 0.516 nan 8.360 nan 0.000 0.458 166 L N 0.887 122.115 121.223 0.008 0.000 2.079 166 L HA -0.137 4.271 4.340 0.114 0.000 0.210 166 L C 1.961 178.881 176.870 0.084 0.000 1.081 166 L CA 1.517 56.379 54.840 0.036 0.000 0.752 166 L CB -0.031 42.049 42.059 0.035 0.000 0.896 166 L HN 0.103 nan 8.230 nan 0.000 0.433 167 V N -4.235 115.737 119.914 0.097 0.000 3.085 167 V HA 0.520 4.709 4.120 0.114 0.000 0.345 167 V C 1.897 178.039 176.094 0.080 0.000 1.397 167 V CA 0.223 62.651 62.300 0.213 0.000 1.165 167 V CB -0.800 31.169 31.823 0.243 0.000 1.153 167 V HN 0.263 nan 8.190 nan 0.000 0.495 168 A N 1.301 124.107 122.820 -0.024 0.000 1.978 168 A HA 0.008 4.397 4.320 0.114 0.000 0.220 168 A C 2.322 179.825 177.584 -0.135 0.000 1.170 168 A CA 2.226 54.230 52.037 -0.056 0.000 0.636 168 A CB -0.597 18.372 19.000 -0.051 0.000 0.810 168 A HN 1.220 nan 8.150 nan 0.000 0.448 169 A N -2.037 120.586 122.820 -0.329 0.000 2.168 169 A HA 0.125 4.513 4.320 0.114 0.000 0.215 169 A C 1.567 178.874 177.584 -0.461 0.000 1.152 169 A CA 1.019 52.777 52.037 -0.464 0.000 0.716 169 A CB -0.544 18.063 19.000 -0.655 0.000 0.794 169 A HN 0.608 nan 8.150 nan 0.000 0.465 170 Y N -1.062 119.241 120.300 0.005 0.000 2.458 170 Y HA 0.449 5.069 4.550 0.116 0.000 0.256 170 Y C 1.350 177.253 175.900 0.005 0.000 1.159 170 Y CA -0.106 57.996 58.100 0.004 0.000 1.261 170 Y CB 0.198 38.660 38.460 0.003 0.000 1.119 170 Y HN 0.372 nan 8.280 nan 0.000 0.524 171 G N -0.084 108.776 108.800 0.099 0.000 2.333 171 G HA2 0.140 4.168 3.960 0.114 0.000 0.288 171 G HA3 0.140 4.168 3.960 0.114 0.000 0.288 171 G C -1.687 173.241 174.900 0.045 0.000 1.286 171 G CA -1.152 43.989 45.100 0.069 0.000 0.865 171 G HN -0.121 nan 8.290 nan 0.000 0.506 172 E N 0.027 120.253 120.200 0.043 0.000 1.941 172 E HA 0.511 4.930 4.350 0.114 0.000 0.275 172 E C -0.518 176.109 176.600 0.045 0.000 1.113 172 E CA -0.185 56.238 56.400 0.039 0.000 0.878 172 E CB 0.667 30.389 29.700 0.038 0.000 1.070 172 E HN 0.547 nan 8.360 nan 0.000 0.399 173 V N 5.519 125.458 119.914 0.042 0.000 2.525 173 V HA 0.420 4.609 4.120 0.114 0.000 0.299 173 V C -0.369 175.750 176.094 0.042 0.000 1.034 173 V CA -0.930 61.395 62.300 0.042 0.000 0.863 173 V CB 1.668 33.515 31.823 0.040 0.000 0.999 173 V HN 0.538 nan 8.190 nan 0.000 0.423 174 K N 2.875 123.306 120.400 0.051 0.000 2.267 174 K HA 0.915 5.304 4.320 0.114 0.000 0.246 174 K C -0.565 176.078 176.600 0.071 0.000 0.954 174 K CA -0.598 55.730 56.287 0.068 0.000 0.824 174 K CB 2.666 35.218 32.500 0.087 0.000 1.167 174 K HN 0.772 nan 8.250 nan 0.000 0.431 175 A N 2.241 125.121 122.820 0.100 0.000 2.330 175 A HA 0.461 4.849 4.320 0.114 0.000 0.327 175 A C -1.046 176.726 177.584 0.314 0.000 1.155 175 A CA -0.608 51.501 52.037 0.120 0.000 0.803 175 A CB 0.897 19.875 19.000 -0.038 0.000 1.208 175 A HN 0.637 nan 8.150 nan 0.000 0.477 176 Q N 0.516 120.516 119.800 0.333 0.000 2.379 176 Q HA 0.603 5.011 4.340 0.114 0.000 0.278 176 Q C -0.511 175.733 176.000 0.406 0.000 1.068 176 Q CA -0.863 55.150 55.803 0.350 0.000 0.816 176 Q CB 2.526 31.388 28.738 0.206 0.000 1.387 176 Q HN 0.961 nan 8.270 nan 0.000 0.413 177 A N 1.036 124.023 122.820 0.279 0.000 2.366 177 A HA 0.284 4.673 4.320 0.114 0.000 0.249 177 A C 0.396 178.165 177.584 0.308 0.000 1.084 177 A CA -0.184 52.002 52.037 0.248 0.000 0.794 177 A CB -0.008 18.999 19.000 0.012 0.000 1.034 177 A HN 0.710 nan 8.150 nan 0.000 0.491 178 F N 0.362 120.368 119.950 0.093 0.000 2.115 178 F HA -0.179 4.416 4.527 0.113 0.000 0.300 178 F C 2.023 177.857 175.800 0.056 0.000 1.092 178 F CA 2.404 60.447 58.000 0.071 0.000 1.245 178 F CB -0.921 38.117 39.000 0.063 0.000 0.995 178 F HN 0.696 nan 8.300 nan 0.000 0.481 179 E N -0.717 119.627 120.200 0.241 0.000 2.482 179 E HA -0.084 4.334 4.350 0.114 0.000 0.196 179 E C 1.829 178.480 176.600 0.086 0.000 1.047 179 E CA 0.265 56.745 56.400 0.133 0.000 0.869 179 E CB -0.333 29.421 29.700 0.090 0.000 0.836 179 E HN 0.490 nan 8.360 nan 0.000 0.520 180 Q N -0.141 119.715 119.800 0.093 0.000 2.424 180 Q HA 0.128 4.537 4.340 0.114 0.000 0.204 180 Q C -0.046 176.005 176.000 0.085 0.000 0.933 180 Q CA 0.048 55.891 55.803 0.067 0.000 0.929 180 Q CB 0.285 29.056 28.738 0.054 0.000 1.037 180 Q HN 0.283 nan 8.270 nan 0.000 0.511 181 L N 2.594 123.881 121.223 0.107 0.000 2.456 181 L HA 0.061 4.469 4.340 0.114 0.000 0.277 181 L C 0.806 177.719 176.870 0.071 0.000 1.124 181 L CA 0.416 55.326 54.840 0.117 0.000 0.880 181 L CB 0.198 42.319 42.059 0.103 0.000 1.192 181 L HN 0.161 nan 8.230 nan 0.000 0.463 182 K N 2.970 123.404 120.400 0.056 0.000 2.533 182 K HA 0.239 4.627 4.320 0.114 0.000 0.202 182 K C -0.189 176.391 176.600 -0.033 0.000 1.096 182 K CA -0.531 55.762 56.287 0.009 0.000 1.056 182 K CB 0.712 33.217 32.500 0.008 0.000 0.890 182 K HN 0.655 nan 8.250 nan 0.000 0.552 183 Q N 0.052 119.814 119.800 -0.064 0.000 2.590 183 Q HA 0.386 4.795 4.340 0.114 0.000 0.295 183 Q C -1.243 174.606 176.000 -0.252 0.000 0.973 183 Q CA -1.065 54.641 55.803 -0.163 0.000 0.768 183 Q CB 1.345 29.949 28.738 -0.223 0.000 1.479 183 Q HN 0.110 nan 8.270 nan 0.000 0.419 184 S N -0.176 115.359 115.700 -0.275 0.000 2.646 184 S HA 0.667 5.205 4.470 0.114 0.000 0.276 184 S C -0.989 173.347 174.600 -0.440 0.000 1.222 184 S CA -0.420 57.647 58.200 -0.221 0.000 1.014 184 S CB 0.413 63.554 63.200 -0.098 0.000 0.991 184 S HN 0.497 nan 8.310 nan 0.000 0.533 185 Y N -0.347 119.923 120.300 -0.049 0.000 2.536 185 Y HA 0.377 4.996 4.550 0.115 0.000 0.347 185 Y C 1.035 176.938 175.900 0.006 0.000 1.000 185 Y CA -1.006 57.081 58.100 -0.021 0.000 1.051 185 Y CB 1.374 39.818 38.460 -0.027 0.000 1.259 185 Y HN 0.596 nan 8.280 nan 0.000 0.468 186 D N 0.488 120.981 120.400 0.155 0.000 2.117 186 D HA -0.021 4.688 4.640 0.114 0.000 0.198 186 D C -0.279 176.098 176.300 0.128 0.000 0.982 186 D CA 1.553 55.618 54.000 0.108 0.000 0.828 186 D CB 0.364 41.212 40.800 0.079 0.000 0.967 186 D HN 0.106 nan 8.370 nan 0.000 0.464 187 V N 1.255 121.258 119.914 0.149 0.000 2.686 187 V HA 0.380 4.569 4.120 0.114 0.000 0.306 187 V C -0.317 175.847 176.094 0.116 0.000 1.065 187 V CA -0.670 61.706 62.300 0.127 0.000 0.894 187 V CB 2.665 34.539 31.823 0.085 0.000 1.004 187 V HN -0.103 nan 8.190 nan 0.000 0.424 188 I N 5.540 126.200 120.570 0.150 0.000 2.410 188 I HA 0.526 4.764 4.170 0.114 0.000 0.286 188 I C -0.837 175.384 176.117 0.173 0.000 1.009 188 I CA -0.297 61.081 61.300 0.130 0.000 1.111 188 I CB 1.803 39.933 38.000 0.216 0.000 1.262 188 I HN 0.434 nan 8.210 nan 0.000 0.443 189 I N 5.363 125.974 120.570 0.068 0.000 2.389 189 I HA 0.276 4.514 4.170 0.114 0.000 0.288 189 I C -0.293 175.782 176.117 -0.069 0.000 0.999 189 I CA -0.581 60.753 61.300 0.057 0.000 1.129 189 I CB 1.640 39.649 38.000 0.015 0.000 1.288 189 I HN 0.500 nan 8.210 nan 0.000 0.444 190 N N 3.684 122.260 118.700 -0.206 0.000 2.414 190 N HA 0.152 4.960 4.740 0.114 0.000 0.256 190 N C 0.575 175.978 175.510 -0.178 0.000 1.029 190 N CA -0.238 52.558 53.050 -0.425 0.000 0.948 190 N CB 1.089 38.888 38.487 -1.146 0.000 1.102 190 N HN 0.585 nan 8.380 nan 0.000 0.496 191 S N 0.697 116.331 115.700 -0.109 0.000 2.539 191 S HA 0.064 4.602 4.470 0.114 0.000 0.221 191 S C 0.445 175.025 174.600 -0.034 0.000 0.987 191 S CA -0.253 57.924 58.200 -0.039 0.000 0.929 191 S CB -0.663 62.525 63.200 -0.019 0.000 0.832 191 S HN 0.593 nan 8.310 nan 0.000 0.492 192 T N 1.662 116.183 114.554 -0.055 0.000 2.889 192 T HA 0.593 5.011 4.350 0.114 0.000 0.291 192 T C 0.376 175.061 174.700 -0.025 0.000 0.995 192 T CA -0.194 61.892 62.100 -0.022 0.000 1.092 192 T CB 1.336 70.209 68.868 0.007 0.000 0.954 192 T HN 0.381 nan 8.240 nan 0.000 0.506 199 E N 2.612 122.797 120.200 -0.025 0.000 2.437 199 E HA 0.497 4.915 4.350 0.114 0.000 0.238 199 E C 0.198 176.765 176.600 -0.055 0.000 0.969 199 E CA -0.547 55.828 56.400 -0.041 0.000 0.759 199 E CB 0.466 30.155 29.700 -0.019 0.000 1.283 199 E HN 0.496 nan 8.360 nan 0.000 0.416 200 L N 4.152 125.291 121.223 -0.140 0.000 2.482 200 L HA 0.314 4.722 4.340 0.114 0.000 0.273 200 L C -1.509 175.231 176.870 -0.216 0.000 1.228 200 L CA -1.514 53.180 54.840 -0.243 0.000 0.827 200 L CB 0.031 41.720 42.059 -0.616 0.000 1.099 200 L HN 0.486 nan 8.230 nan 0.000 0.494 201 P HA 0.092 nan 4.420 nan 0.000 0.275 201 P C -1.058 176.094 177.300 -0.246 0.000 1.228 201 P CA -0.490 62.532 63.100 -0.130 0.000 0.786 201 P CB 0.965 32.522 31.700 -0.238 0.000 0.927 202 A N 4.466 127.277 122.820 -0.014 0.000 3.004 202 A HA 0.392 4.781 4.320 0.114 0.000 0.286 202 A C 0.290 177.886 177.584 0.020 0.000 1.632 202 A CA -0.320 51.728 52.037 0.019 0.000 1.339 202 A CB -1.269 17.807 19.000 0.127 0.000 1.136 202 A HN 0.484 nan 8.150 nan 0.000 0.577 203 I N 0.466 120.994 120.570 -0.070 0.000 2.569 203 I HA 0.210 4.449 4.170 0.114 0.000 0.296 203 I C -0.410 175.786 176.117 0.132 0.000 1.028 203 I CA -0.993 60.294 61.300 -0.022 0.000 1.082 203 I CB 1.989 39.907 38.000 -0.137 0.000 1.264 203 I HN 0.331 nan 8.210 nan 0.000 0.429 204 D N 7.802 128.241 120.400 0.065 0.000 2.434 204 D HA 0.045 4.753 4.640 0.114 0.000 0.252 204 D C -1.565 174.708 176.300 -0.045 0.000 1.185 204 D CA -1.583 52.439 54.000 0.038 0.000 0.886 204 D CB 1.298 42.107 40.800 0.014 0.000 1.148 204 D HN 0.240 nan 8.370 nan 0.000 0.483 205 P HA -0.107 nan 4.420 nan 0.000 0.239 205 P C 1.480 178.615 177.300 -0.275 0.000 1.184 205 P CA 0.042 62.908 63.100 -0.390 0.000 0.760 205 P CB 0.292 31.447 31.700 -0.909 0.000 0.884 206 V N 1.518 121.338 119.914 -0.157 0.000 2.660 206 V HA -0.233 3.956 4.120 0.114 0.000 0.257 206 V C 2.330 178.335 176.094 -0.148 0.000 1.088 206 V CA 1.482 63.721 62.300 -0.102 0.000 1.106 206 V CB -1.137 30.651 31.823 -0.059 0.000 0.686 206 V HN 0.108 nan 8.190 nan 0.000 0.481 207 I N -2.804 117.603 120.570 -0.271 0.000 2.423 207 I HA -0.110 4.128 4.170 0.114 0.000 0.254 207 I C 0.558 176.470 176.117 -0.341 0.000 1.151 207 I CA 1.048 62.175 61.300 -0.290 0.000 1.421 207 I CB -0.662 37.098 38.000 -0.401 0.000 1.079 207 I HN 0.183 nan 8.210 nan 0.000 0.431 208 F N 2.100 121.974 119.950 -0.127 0.000 2.404 208 F HA 0.465 5.060 4.527 0.113 0.000 0.358 208 F C 0.791 176.542 175.800 -0.082 0.000 1.120 208 F CA -0.673 57.252 58.000 -0.124 0.000 1.144 208 F CB 0.951 39.811 39.000 -0.234 0.000 1.133 208 F HN -0.072 nan 8.300 nan 0.000 0.495 209 S N 1.122 116.894 115.700 0.121 0.000 2.687 209 S HA 0.283 4.821 4.470 0.114 0.000 0.283 209 S C 1.204 175.836 174.600 0.053 0.000 1.170 209 S CA -0.169 58.066 58.200 0.058 0.000 1.008 209 S CB 1.081 64.297 63.200 0.026 0.000 1.026 209 S HN 0.692 nan 8.310 nan 0.000 0.541 210 S N 2.347 118.060 115.700 0.021 0.000 2.500 210 S HA 0.044 4.583 4.470 0.114 0.000 0.239 210 S C 1.172 175.777 174.600 0.008 0.000 0.989 210 S CA 0.299 58.501 58.200 0.003 0.000 0.951 210 S CB -0.272 62.924 63.200 -0.007 0.000 0.759 210 S HN 0.680 nan 8.310 nan 0.000 0.523 211 R N 1.099 121.611 120.500 0.020 0.000 2.397 211 R HA 0.372 4.781 4.340 0.114 0.000 0.241 211 R C -0.163 176.163 176.300 0.044 0.000 0.914 211 R CA 0.006 56.120 56.100 0.023 0.000 1.071 211 R CB 0.061 30.371 30.300 0.016 0.000 1.116 211 R HN 0.326 nan 8.270 nan 0.000 0.524 212 S N 0.816 116.556 115.700 0.067 0.000 2.565 212 S HA 0.288 4.826 4.470 0.114 0.000 0.274 212 S C 0.207 174.869 174.600 0.103 0.000 1.309 212 S CA -0.437 57.827 58.200 0.107 0.000 1.043 212 S CB 2.209 65.513 63.200 0.174 0.000 0.939 212 S HN -0.149 nan 8.310 nan 0.000 0.504 213 V N 2.435 122.420 119.914 0.117 0.000 2.427 213 V HA 0.344 4.532 4.120 0.114 0.000 0.286 213 V C 0.080 176.282 176.094 0.180 0.000 1.034 213 V CA -0.732 61.641 62.300 0.121 0.000 0.893 213 V CB 1.139 33.030 31.823 0.114 0.000 0.982 213 V HN 1.026 nan 8.190 nan 0.000 0.452 214 C N 6.489 125.900 119.300 0.185 0.000 2.322 214 C HA 0.694 5.222 4.460 0.114 0.000 0.324 214 C C -0.874 174.273 174.990 0.262 0.000 1.284 214 C CA -0.645 58.538 59.018 0.275 0.000 1.606 214 C CB 0.178 28.076 27.740 0.263 0.000 2.251 214 C HN 0.857 nan 8.230 nan 0.000 0.502 215 Y N 4.488 124.887 120.300 0.165 0.000 2.338 215 Y HA 0.492 5.109 4.550 0.112 0.000 0.333 215 Y C -0.396 175.550 175.900 0.076 0.000 0.968 215 Y CA -0.210 57.954 58.100 0.106 0.000 1.123 215 Y CB 0.839 39.338 38.460 0.065 0.000 1.165 215 Y HN 0.761 nan 8.280 nan 0.000 0.452 216 D N 5.250 125.600 120.400 -0.083 0.000 2.256 216 D HA 0.236 4.944 4.640 0.114 0.000 0.240 216 D C 0.551 176.849 176.300 -0.004 0.000 1.062 216 D CA -0.283 53.704 54.000 -0.022 0.000 0.832 216 D CB 1.519 42.347 40.800 0.047 0.000 1.135 216 D HN 0.781 nan 8.370 nan 0.000 0.484 217 M N 1.886 121.559 119.600 0.122 0.000 2.374 217 M HA -0.018 4.531 4.480 0.114 0.000 0.264 217 M C 0.637 177.034 176.300 0.163 0.000 1.067 217 M CA 0.700 56.121 55.300 0.201 0.000 1.103 217 M CB 0.021 32.714 32.600 0.156 0.000 1.402 217 M HN 0.285 nan 8.290 nan 0.000 0.444 218 M N 0.424 120.063 119.600 0.064 0.000 2.228 218 M HA 0.233 4.781 4.480 0.114 0.000 0.326 218 M C -0.481 175.865 176.300 0.077 0.000 1.122 218 M CA -0.028 55.267 55.300 -0.009 0.000 1.161 218 M CB -0.093 32.487 32.600 -0.033 0.000 1.437 218 M HN 0.117 nan 8.290 nan 0.000 0.465 219 Y N -1.744 118.558 120.300 0.002 0.000 2.638 219 Y HA 0.869 5.484 4.550 0.108 0.000 0.335 219 Y C -0.297 175.598 175.900 -0.007 0.000 1.155 219 Y CA -1.049 57.045 58.100 -0.009 0.000 1.046 219 Y CB 1.230 39.679 38.460 -0.018 0.000 1.303 219 Y HN 0.894 nan 8.280 nan 0.000 0.460 220 G N 0.698 109.597 108.800 0.166 0.000 2.325 220 G HA2 0.270 4.298 3.960 0.114 0.000 0.295 220 G HA3 0.270 4.298 3.960 0.114 0.000 0.295 220 G C -2.043 172.883 174.900 0.044 0.000 1.274 220 G CA -1.279 43.864 45.100 0.070 0.000 0.857 220 G HN 0.782 nan 8.290 nan 0.000 0.499 221 K N 0.352 120.746 120.400 -0.011 0.000 2.401 221 K HA 0.477 4.865 4.320 0.114 0.000 0.278 221 K C 1.096 177.664 176.600 -0.052 0.000 1.018 221 K CA 1.225 57.489 56.287 -0.040 0.000 0.981 221 K CB 0.174 32.636 32.500 -0.063 0.000 0.933 221 K HN 2.171 nan 8.250 nan 0.000 0.477 222 G N 2.246 110.989 108.800 -0.096 0.000 2.601 222 G HA2 -0.309 3.720 3.960 0.114 0.000 0.252 222 G HA3 -0.309 3.720 3.960 0.114 0.000 0.252 222 G C -1.167 173.697 174.900 -0.060 0.000 1.294 222 G CA -0.020 44.961 45.100 -0.198 0.000 0.912 222 G HN 0.558 nan 8.290 nan 0.000 0.574 223 Y N 1.635 121.933 120.300 -0.005 0.000 2.304 223 Y HA 0.534 5.152 4.550 0.113 0.000 0.328 223 Y C 1.576 177.487 175.900 0.019 0.000 1.123 223 Y CA -0.461 57.642 58.100 0.004 0.000 1.218 223 Y CB 0.702 39.159 38.460 -0.005 0.000 1.207 223 Y HN 0.894 nan 8.280 nan 0.000 0.495 224 T N -1.836 112.836 114.554 0.197 0.000 2.802 224 T HA 0.141 4.559 4.350 0.114 0.000 0.305 224 T C 1.345 176.140 174.700 0.159 0.000 1.053 224 T CA -0.633 61.554 62.100 0.144 0.000 1.058 224 T CB 0.663 69.616 68.868 0.142 0.000 0.988 224 T HN 0.414 nan 8.240 nan 0.000 0.539 225 V N 0.854 120.850 119.914 0.137 0.000 2.332 225 V HA -0.106 4.082 4.120 0.114 0.000 0.248 225 V C 2.051 178.253 176.094 0.179 0.000 1.055 225 V CA 2.148 64.524 62.300 0.126 0.000 1.038 225 V CB -1.184 30.692 31.823 0.088 0.000 0.651 225 V HN 0.880 nan 8.190 nan 0.000 0.450 226 F N 1.448 121.466 119.950 0.112 0.000 2.113 226 F HA -0.146 4.450 4.527 0.116 0.000 0.297 226 F C 2.344 178.254 175.800 0.184 0.000 1.103 226 F CA 1.850 59.974 58.000 0.206 0.000 1.248 226 F CB -0.288 38.822 39.000 0.182 0.000 0.999 226 F HN 0.177 nan 8.300 nan 0.000 0.475 227 N N 0.419 119.255 118.700 0.226 0.000 2.244 227 N HA -0.167 4.641 4.740 0.114 0.000 0.183 227 N C 1.768 177.180 175.510 -0.164 0.000 1.016 227 N CA 1.295 54.351 53.050 0.009 0.000 0.866 227 N CB -0.501 38.007 38.487 0.034 0.000 0.980 227 N HN 0.514 nan 8.380 nan 0.000 0.430 228 Q N -0.926 118.850 119.800 -0.040 0.000 2.096 228 Q HA -0.176 4.232 4.340 0.114 0.000 0.204 228 Q C 1.795 177.756 176.000 -0.065 0.000 0.982 228 Q CA 1.311 57.087 55.803 -0.046 0.000 0.850 228 Q CB -0.247 28.544 28.738 0.087 0.000 0.901 228 Q HN 0.470 nan 8.270 nan 0.000 0.422 229 W N 1.074 122.222 121.300 -0.254 0.000 2.358 229 W HA -0.145 4.583 4.660 0.113 0.000 0.303 229 W C 2.258 178.503 176.519 -0.456 0.000 1.208 229 W CA 1.724 58.913 57.345 -0.260 0.000 1.274 229 W CB -0.548 28.761 29.460 -0.251 0.000 1.138 229 W HN 0.104 nan 8.180 nan 0.000 0.515 230 A N 0.708 123.006 122.820 -0.870 0.000 1.908 230 A HA -0.206 4.183 4.320 0.114 0.000 0.218 230 A C 2.056 179.100 177.584 -0.901 0.000 1.181 230 A CA 2.010 53.116 52.037 -1.552 0.000 0.627 230 A CB -0.777 17.561 19.000 -1.103 0.000 0.818 230 A HN 0.399 nan 8.150 nan 0.000 0.445 231 R N -0.728 119.439 120.500 -0.554 0.000 2.092 231 R HA -0.137 4.272 4.340 0.114 0.000 0.231 231 R C 2.481 178.567 176.300 -0.357 0.000 1.119 231 R CA 1.388 57.239 56.100 -0.415 0.000 0.970 231 R CB -0.299 29.747 30.300 -0.422 0.000 0.864 231 R HN 0.809 nan 8.270 nan 0.000 0.440 232 Q N 0.440 120.022 119.800 -0.363 0.000 2.437 232 Q HA -0.153 4.256 4.340 0.114 0.000 0.210 232 Q C 0.131 175.753 176.000 -0.629 0.000 0.972 232 Q CA 1.430 56.995 55.803 -0.396 0.000 0.903 232 Q CB 0.193 28.744 28.738 -0.311 0.000 0.967 232 Q HN 0.546 nan 8.270 nan 0.000 0.486 233 H N -1.631 117.206 119.070 -0.388 0.000 2.486 233 H HA 0.323 4.947 4.556 0.114 0.000 0.284 233 H C 0.564 175.748 175.328 -0.240 0.000 1.103 233 H CA 0.384 56.246 56.048 -0.310 0.000 1.089 233 H CB 1.143 30.695 29.762 -0.349 0.000 1.603 233 H HN 0.422 nan 8.280 nan 0.000 0.557 234 G N 0.472 109.161 108.800 -0.185 0.000 2.157 234 G HA2 -0.349 3.679 3.960 0.114 0.000 0.248 234 G HA3 -0.349 3.679 3.960 0.114 0.000 0.248 234 G C 0.719 175.550 174.900 -0.115 0.000 0.979 234 G CA -0.054 44.972 45.100 -0.124 0.000 0.650 234 G HN 0.600 nan 8.290 nan 0.000 0.529 235 C N 1.111 120.297 119.300 -0.191 0.000 2.275 235 C HA 0.363 4.891 4.460 0.114 0.000 0.391 235 C C 2.500 177.441 174.990 -0.082 0.000 1.503 235 C CA 0.707 59.644 59.018 -0.135 0.000 1.502 235 C CB -0.394 27.189 27.740 -0.261 0.000 2.529 235 C HN 1.740 nan 8.230 nan 0.000 0.588 236 A N 4.451 127.257 122.820 -0.024 0.000 1.859 236 A HA -0.079 4.309 4.320 0.114 0.000 0.217 236 A C 0.932 178.499 177.584 -0.028 0.000 1.198 236 A CA 2.306 54.334 52.037 -0.016 0.000 0.629 236 A CB -0.459 18.548 19.000 0.012 0.000 0.830 236 A HN 1.157 nan 8.150 nan 0.000 0.446 237 Q N -3.017 116.772 119.800 -0.019 0.000 2.391 237 Q HA 0.676 5.084 4.340 0.114 0.000 0.279 237 Q C -1.312 174.674 176.000 -0.024 0.000 1.028 237 Q CA -0.521 55.267 55.803 -0.025 0.000 0.836 237 Q CB 1.807 30.549 28.738 0.006 0.000 1.414 237 Q HN 0.673 nan 8.270 nan 0.000 0.397 238 A N 3.611 126.396 122.820 -0.059 0.000 2.332 238 A HA 0.702 5.091 4.320 0.114 0.000 0.300 238 A C -1.038 176.518 177.584 -0.046 0.000 1.153 238 A CA -0.696 51.306 52.037 -0.058 0.000 0.764 238 A CB 0.632 19.537 19.000 -0.158 0.000 1.174 238 A HN 0.702 nan 8.150 nan 0.000 0.467 239 I N 2.532 123.072 120.570 -0.050 0.000 2.441 239 I HA 0.363 4.601 4.170 0.114 0.000 0.295 239 I C -0.268 175.643 176.117 -0.344 0.000 0.994 239 I CA -0.758 60.456 61.300 -0.142 0.000 1.144 239 I CB 2.086 40.035 38.000 -0.084 0.000 1.314 239 I HN 0.836 nan 8.210 nan 0.000 0.445 240 D N 3.698 123.933 120.400 -0.275 0.000 2.529 240 D HA 0.235 4.944 4.640 0.114 0.000 0.273 240 D C 0.978 177.049 176.300 -0.381 0.000 1.197 240 D CA -0.709 53.143 54.000 -0.247 0.000 1.070 240 D CB 1.013 41.813 40.800 -0.000 0.000 1.134 240 D HN 0.576 nan 8.370 nan 0.000 0.590 241 G N -0.908 107.848 108.800 -0.075 0.000 3.088 241 G HA2 0.008 4.036 3.960 0.114 0.000 0.212 241 G HA3 0.008 4.036 3.960 0.114 0.000 0.212 241 G C 1.117 175.997 174.900 -0.034 0.000 1.173 241 G CA -0.051 45.100 45.100 0.085 0.000 0.779 241 G HN 0.349 nan 8.290 nan 0.000 0.540 242 L N 1.418 122.502 121.223 -0.231 0.000 2.042 242 L HA 0.078 4.486 4.340 0.114 0.000 0.210 242 L C 2.653 179.386 176.870 -0.229 0.000 1.076 242 L CA 2.280 56.825 54.840 -0.492 0.000 0.749 242 L CB -0.657 41.199 42.059 -0.337 0.000 0.893 242 L HN 0.149 nan 8.230 nan 0.000 0.432 243 G N -1.097 107.666 108.800 -0.061 0.000 2.422 243 G HA2 -0.303 3.726 3.960 0.114 0.000 0.218 243 G HA3 -0.303 3.726 3.960 0.114 0.000 0.218 243 G C 1.632 176.574 174.900 0.070 0.000 1.140 243 G CA 0.846 45.962 45.100 0.026 0.000 0.775 243 G HN 0.468 nan 8.290 nan 0.000 0.545 244 M N -0.206 119.479 119.600 0.141 0.000 2.132 244 M HA 0.047 4.595 4.480 0.114 0.000 0.263 244 M C 2.344 178.687 176.300 0.071 0.000 1.065 244 M CA 1.233 56.613 55.300 0.133 0.000 1.122 244 M CB -0.118 32.618 32.600 0.226 0.000 1.365 244 M HN 0.223 nan 8.290 nan 0.000 0.411 245 L N 0.289 121.524 121.223 0.018 0.000 2.012 245 L HA -0.150 4.258 4.340 0.114 0.000 0.210 245 L C 2.078 178.949 176.870 0.002 0.000 1.073 245 L CA 1.766 56.607 54.840 0.002 0.000 0.748 245 L CB -0.772 41.207 42.059 -0.134 0.000 0.891 245 L HN 0.199 nan 8.230 nan 0.000 0.431 246 V N 0.115 120.009 119.914 -0.034 0.000 2.427 246 V HA -0.173 4.016 4.120 0.114 0.000 0.248 246 V C 2.614 178.759 176.094 0.084 0.000 1.051 246 V CA 1.680 63.978 62.300 -0.003 0.000 1.048 246 V CB -1.663 30.146 31.823 -0.023 0.000 0.666 246 V HN 0.644 nan 8.190 nan 0.000 0.456 247 G N 0.705 109.539 108.800 0.056 0.000 2.421 247 G HA2 -0.317 3.712 3.960 0.114 0.000 0.216 247 G HA3 -0.317 3.712 3.960 0.114 0.000 0.216 247 G C 1.480 176.407 174.900 0.045 0.000 1.171 247 G CA 1.105 46.232 45.100 0.045 0.000 0.775 247 G HN 0.662 nan 8.290 nan 0.000 0.543 248 Q N 0.917 120.752 119.800 0.058 0.000 2.124 248 Q HA 0.236 4.644 4.340 0.114 0.000 0.202 248 Q C 2.418 178.474 176.000 0.093 0.000 0.977 248 Q CA 2.044 57.883 55.803 0.061 0.000 0.850 248 Q CB -0.867 27.917 28.738 0.077 0.000 0.901 248 Q HN 0.342 nan 8.270 nan 0.000 0.429 249 A N 1.333 124.242 122.820 0.149 0.000 1.908 249 A HA -0.017 4.371 4.320 0.114 0.000 0.218 249 A C 2.470 180.239 177.584 0.307 0.000 1.181 249 A CA 2.181 54.376 52.037 0.263 0.000 0.627 249 A CB -1.325 17.733 19.000 0.097 0.000 0.818 249 A HN 0.632 nan 8.150 nan 0.000 0.445 250 A N -0.486 122.427 122.820 0.155 0.000 1.933 250 A HA -0.154 4.234 4.320 0.114 0.000 0.218 250 A C 1.934 179.450 177.584 -0.113 0.000 1.175 250 A CA 1.733 53.632 52.037 -0.230 0.000 0.628 250 A CB -0.395 18.444 19.000 -0.267 0.000 0.814 250 A HN 0.488 nan 8.150 nan 0.000 0.444 251 E N 0.216 120.386 120.200 -0.051 0.000 2.106 251 E HA -0.081 4.337 4.350 0.114 0.000 0.192 251 E C 2.336 178.861 176.600 -0.126 0.000 0.984 251 E CA 1.253 57.611 56.400 -0.070 0.000 0.806 251 E CB -0.541 29.127 29.700 -0.053 0.000 0.750 251 E HN 0.561 nan 8.360 nan 0.000 0.458 252 S N 0.938 116.539 115.700 -0.165 0.000 2.356 252 S HA -0.130 4.408 4.470 0.114 0.000 0.223 252 S C 1.708 175.926 174.600 -0.638 0.000 1.032 252 S CA 0.886 58.765 58.200 -0.535 0.000 1.005 252 S CB -0.417 62.426 63.200 -0.595 0.000 0.867 252 S HN 0.244 nan 8.310 nan 0.000 0.449 253 F N 1.961 121.760 119.950 -0.252 0.000 2.126 253 F HA -0.172 4.421 4.527 0.110 0.000 0.299 253 F C 2.285 178.062 175.800 -0.039 0.000 1.096 253 F CA 1.688 59.705 58.000 0.028 0.000 1.255 253 F CB -0.378 38.651 39.000 0.048 0.000 0.997 253 F HN 0.149 nan 8.300 nan 0.000 0.479 254 M N 0.141 119.795 119.600 0.089 0.000 2.080 254 M HA -0.181 4.367 4.480 0.114 0.000 0.260 254 M C 2.008 178.291 176.300 -0.028 0.000 1.068 254 M CA 1.795 57.110 55.300 0.026 0.000 1.109 254 M CB -0.979 31.610 32.600 -0.017 0.000 1.342 254 M HN 0.293 nan 8.290 nan 0.000 0.405 255 L N -0.530 120.629 121.223 -0.106 0.000 2.017 255 L HA -0.179 4.230 4.340 0.114 0.000 0.208 255 L C 1.969 178.864 176.870 0.042 0.000 1.073 255 L CA 1.983 56.770 54.840 -0.087 0.000 0.745 255 L CB -1.037 40.905 42.059 -0.195 0.000 0.894 255 L HN 0.502 nan 8.230 nan 0.000 0.432 256 W N -0.061 121.239 121.300 -0.001 0.000 2.381 256 W HA -0.065 4.625 4.660 0.050 0.000 0.301 256 W C 2.434 178.901 176.519 -0.087 0.000 1.205 256 W CA 0.715 58.055 57.345 -0.007 0.000 1.285 256 W CB -0.663 28.748 29.460 -0.081 0.000 1.133 256 W HN 0.189 nan 8.180 nan 0.000 0.521 257 R N -1.225 119.275 120.500 0.001 0.000 2.344 257 R HA 0.221 4.629 4.340 0.114 0.000 0.209 257 R C 1.586 177.881 176.300 -0.009 0.000 0.886 257 R CA 0.825 56.868 56.100 -0.094 0.000 1.040 257 R CB -0.269 29.786 30.300 -0.408 0.000 1.114 257 R HN 0.192 nan 8.270 nan 0.000 0.547 258 G N 1.843 110.652 108.800 0.014 0.000 2.157 258 G HA2 -0.235 3.793 3.960 0.114 0.000 0.248 258 G HA3 -0.235 3.793 3.960 0.114 0.000 0.248 258 G C 0.050 174.974 174.900 0.039 0.000 0.979 258 G CA 0.549 45.667 45.100 0.030 0.000 0.650 258 G HN 0.332 nan 8.290 nan 0.000 0.529 259 L N -2.960 118.304 121.223 0.067 0.000 2.424 259 L HA 0.908 5.316 4.340 0.114 0.000 0.258 259 L C -0.320 176.605 176.870 0.092 0.000 0.995 259 L CA -1.521 53.364 54.840 0.074 0.000 0.821 259 L CB 1.809 43.916 42.059 0.079 0.000 1.383 259 L HN 0.089 nan 8.230 nan 0.000 0.410 260 R N 3.171 123.674 120.500 0.007 0.000 2.204 260 R HA 0.510 4.919 4.340 0.114 0.000 0.341 260 R C -2.454 173.737 176.300 -0.183 0.000 1.035 260 R CA -1.362 54.690 56.100 -0.079 0.000 0.887 260 R CB 0.819 31.075 30.300 -0.074 0.000 1.114 260 R HN 0.587 nan 8.270 nan 0.000 0.473 261 P HA 0.206 nan 4.420 nan 0.000 0.277 261 P C -0.258 176.808 177.300 -0.391 0.000 1.240 261 P CA -0.341 62.445 63.100 -0.524 0.000 0.798 261 P CB 1.292 32.269 31.700 -1.205 0.000 0.979 262 G N 0.064 108.745 108.800 -0.197 0.000 2.483 262 G HA2 0.356 4.384 3.960 0.114 0.000 0.248 262 G HA3 0.356 4.384 3.960 0.114 0.000 0.248 262 G C 0.828 175.737 174.900 0.015 0.000 1.248 262 G CA -0.137 44.912 45.100 -0.085 0.000 0.838 262 G HN 0.606 nan 8.290 nan 0.000 0.566 263 T N -1.637 112.940 114.554 0.039 0.000 3.044 263 T HA 0.181 4.599 4.350 0.114 0.000 0.260 263 T C 1.674 176.401 174.700 0.045 0.000 1.019 263 T CA -0.063 62.101 62.100 0.107 0.000 0.921 263 T CB 0.213 69.135 68.868 0.090 0.000 1.053 263 T HN 0.445 nan 8.240 nan 0.000 0.533 264 K N 1.380 121.793 120.400 0.021 0.000 2.002 264 K HA -0.103 4.286 4.320 0.114 0.000 0.209 264 K C 2.459 179.066 176.600 0.011 0.000 1.048 264 K CA 1.500 57.794 56.287 0.011 0.000 0.930 264 K CB -0.183 32.320 32.500 0.005 0.000 0.714 264 K HN 0.395 nan 8.250 nan 0.000 0.438 265 Q N 1.161 120.965 119.800 0.006 0.000 2.084 265 Q HA -0.172 4.236 4.340 0.114 0.000 0.202 265 Q C 2.109 178.127 176.000 0.029 0.000 0.978 265 Q CA 1.401 57.209 55.803 0.008 0.000 0.844 265 Q CB -0.070 28.661 28.738 -0.010 0.000 0.898 265 Q HN 0.293 nan 8.270 nan 0.000 0.426 266 I N 0.511 121.083 120.570 0.004 0.000 2.163 266 I HA -0.302 3.936 4.170 0.114 0.000 0.243 266 I C 2.357 178.512 176.117 0.064 0.000 1.085 266 I CA 0.766 62.087 61.300 0.036 0.000 1.347 266 I CB -0.286 37.636 38.000 -0.129 0.000 1.044 266 I HN 0.307 nan 8.210 nan 0.000 0.408 267 L N 0.984 122.215 121.223 0.014 0.000 2.046 267 L HA -0.201 4.207 4.340 0.114 0.000 0.208 267 L C 2.657 179.523 176.870 -0.007 0.000 1.077 267 L CA 1.755 56.590 54.840 -0.008 0.000 0.747 267 L CB -0.708 41.347 42.059 -0.007 0.000 0.896 267 L HN 0.125 nan 8.230 nan 0.000 0.432 268 R N -0.370 120.134 120.500 0.007 0.000 2.073 268 R HA -0.183 4.225 4.340 0.114 0.000 0.234 268 R C 2.076 178.375 176.300 -0.002 0.000 1.134 268 R CA 2.000 58.101 56.100 0.003 0.000 0.952 268 R CB -0.286 30.020 30.300 0.010 0.000 0.850 268 R HN 0.553 nan 8.270 nan 0.000 0.433 269 E N 0.446 120.664 120.200 0.029 0.000 2.072 269 E HA -0.145 4.273 4.350 0.114 0.000 0.190 269 E C 2.198 178.732 176.600 -0.110 0.000 0.982 269 E CA 1.078 57.484 56.400 0.010 0.000 0.803 269 E CB -0.061 29.739 29.700 0.166 0.000 0.755 269 E HN 0.363 nan 8.360 nan 0.000 0.453 270 L N 0.681 121.840 121.223 -0.107 0.000 2.046 270 L HA -0.185 4.224 4.340 0.114 0.000 0.208 270 L C 2.688 179.480 176.870 -0.131 0.000 1.077 270 L CA 0.924 55.651 54.840 -0.188 0.000 0.747 270 L CB -0.292 41.681 42.059 -0.144 0.000 0.896 270 L HN 0.041 nan 8.230 nan 0.000 0.432 271 R N 0.955 121.404 120.500 -0.085 0.000 2.081 271 R HA -0.197 4.211 4.340 0.114 0.000 0.235 271 R C 2.211 178.473 176.300 -0.063 0.000 1.131 271 R CA 1.738 57.800 56.100 -0.064 0.000 0.960 271 R CB -0.360 29.915 30.300 -0.042 0.000 0.856 271 R HN 0.177 nan 8.270 nan 0.000 0.436 272 K N -0.206 120.156 120.400 -0.063 0.000 2.032 272 K HA -0.144 4.244 4.320 0.114 0.000 0.209 272 K C 1.556 178.109 176.600 -0.079 0.000 1.048 272 K CA 1.896 58.146 56.287 -0.061 0.000 0.927 272 K CB -0.149 32.320 32.500 -0.051 0.000 0.712 272 K HN 0.194 nan 8.250 nan 0.000 0.441 273 N N 0.881 119.512 118.700 -0.114 0.000 2.188 273 N HA -0.130 4.678 4.740 0.114 0.000 0.184 273 N C 1.802 177.250 175.510 -0.103 0.000 1.018 273 N CA 0.914 53.886 53.050 -0.129 0.000 0.858 273 N CB -0.206 38.156 38.487 -0.208 0.000 0.989 273 N HN 0.202 nan 8.380 nan 0.000 0.426 274 L N 1.017 122.185 121.223 -0.091 0.000 2.127 274 L HA -0.125 4.283 4.340 0.114 0.000 0.211 274 L C 1.831 178.662 176.870 -0.065 0.000 1.089 274 L CA 1.120 55.921 54.840 -0.065 0.000 0.757 274 L CB -0.102 41.936 42.059 -0.035 0.000 0.899 274 L HN 0.116 nan 8.230 nan 0.000 0.434 275 E N -0.197 119.964 120.200 -0.064 0.000 2.385 275 E HA 0.069 4.487 4.350 0.114 0.000 0.194 275 E C 1.106 177.669 176.600 -0.062 0.000 1.013 275 E CA 0.354 56.716 56.400 -0.064 0.000 0.866 275 E CB 0.042 29.706 29.700 -0.060 0.000 0.832 275 E HN 0.388 nan 8.360 nan 0.000 0.500 276 G N 0.000 108.763 108.800 -0.062 0.000 5.446 276 G HA2 0.000 4.028 3.960 0.114 0.000 0.244 276 G HA3 0.000 4.028 3.960 0.114 0.000 0.244 276 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925