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 3pgj_1_B DATA FIRST_RESID 5 DATA SEQUENCE IDQYAVFGNX XXHSKSPFIH TLFARQTQQS MIYTAQCVPV DGFTEAAKHF DATA SEQUENCE FAQGGRGCNV TVPFKEEAYR FADRLTERAR LAGAVNTLKK LDDGEILGDN DATA SEQUENCE TDGEGLVQDL LAQQVLLKGA TILLIGAGGA ARGVLKPLLD QQPASITVTN DATA SEQUENCE RTFAKAEQLA ELVAAYGEVK AQAFEQLKQS YDVIINSTSA SLDGELPAID DATA SEQUENCE PVIFSSRSVC YDMMYGKGYT VFNQWARQHG CAQAIDGLGM LVGQAAESFM DATA SEQUENCE LWRGLRPGTK QILRELRKNL E 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 0.000 176.083 176.117 -0.057 0.000 1.063 5 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 5 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 6 D N 6.266 126.640 120.400 -0.045 0.000 2.348 6 D HA 0.204 4.853 4.640 0.015 0.000 0.253 6 D C -0.036 176.109 176.300 -0.257 0.000 1.161 6 D CA -0.069 53.830 54.000 -0.169 0.000 0.876 6 D CB 1.155 41.900 40.800 -0.093 0.000 1.160 6 D HN 0.260 nan 8.370 nan 0.000 0.459 7 Q N 1.859 121.390 119.800 -0.448 0.000 2.267 7 Q HA 0.341 4.690 4.340 0.015 0.000 0.255 7 Q C -0.749 174.863 176.000 -0.648 0.000 0.923 7 Q CA -0.198 55.363 55.803 -0.403 0.000 0.925 7 Q CB 1.111 29.627 28.738 -0.370 0.000 1.195 7 Q HN 0.446 nan 8.270 nan 0.000 0.417 8 Y N -0.365 119.805 120.300 -0.216 0.000 2.576 8 Y HA 0.753 5.313 4.550 0.016 0.000 0.346 8 Y C -0.060 175.370 175.900 -0.782 0.000 1.018 8 Y CA -0.874 56.944 58.100 -0.470 0.000 1.050 8 Y CB 2.268 40.327 38.460 -0.669 0.000 1.280 8 Y HN 0.683 nan 8.280 nan 0.000 0.474 9 A N 0.455 122.686 122.820 -0.982 0.000 2.557 9 A HA 0.775 5.105 4.320 0.015 0.000 0.292 9 A C -2.198 174.794 177.584 -0.986 0.000 1.139 9 A CA -0.707 50.590 52.037 -1.234 0.000 0.665 9 A CB 1.526 19.798 19.000 -1.213 0.000 1.285 9 A HN 0.742 nan 8.150 nan 0.000 0.433 10 V N 0.446 119.937 119.914 -0.706 0.000 2.577 10 V HA 0.750 4.879 4.120 0.015 0.000 0.303 10 V C -1.860 173.989 176.094 -0.409 0.000 1.042 10 V CA -0.655 61.500 62.300 -0.242 0.000 0.872 10 V CB 1.011 32.909 31.823 0.125 0.000 0.998 10 V HN 0.694 nan 8.190 nan 0.000 0.423 11 F N 5.121 125.024 119.950 -0.078 0.000 2.421 11 F HA 0.929 5.466 4.527 0.015 0.000 0.337 11 F C 0.910 176.696 175.800 -0.023 0.000 1.105 11 F CA 0.496 58.436 58.000 -0.099 0.000 1.049 11 F CB 2.125 41.074 39.000 -0.084 0.000 1.139 11 F HN 0.782 nan 8.300 nan 0.000 0.479 12 G N 1.889 110.770 108.800 0.135 0.000 2.506 12 G HA2 0.303 4.272 3.960 0.015 0.000 0.292 12 G HA3 0.303 4.272 3.960 0.015 0.000 0.292 12 G C -2.103 172.927 174.900 0.217 0.000 1.425 12 G CA -0.755 44.469 45.100 0.208 0.000 0.788 12 G HN 0.500 nan 8.290 nan 0.000 0.490 18 S N 3.116 118.638 115.700 -0.297 0.000 2.572 18 S HA 0.155 4.634 4.470 0.015 0.000 0.279 18 S C 0.763 175.253 174.600 -0.183 0.000 1.341 18 S CA -0.144 57.965 58.200 -0.151 0.000 1.043 18 S CB 0.532 63.705 63.200 -0.045 0.000 0.887 18 S HN 0.746 nan 8.310 nan 0.000 0.516 19 K N 2.312 122.708 120.400 -0.007 0.000 2.358 19 K HA 0.150 4.479 4.320 0.015 0.000 0.200 19 K C 1.874 178.515 176.600 0.069 0.000 1.030 19 K CA 0.039 56.349 56.287 0.038 0.000 1.097 19 K CB 0.222 32.748 32.500 0.043 0.000 0.862 19 K HN 0.445 nan 8.250 nan 0.000 0.534 20 S N 2.115 117.852 115.700 0.061 0.000 2.370 20 S HA -0.091 4.389 4.470 0.015 0.000 0.226 20 S C -1.064 173.454 174.600 -0.137 0.000 1.033 20 S CA 1.297 59.519 58.200 0.036 0.000 1.011 20 S CB -0.857 62.459 63.200 0.195 0.000 0.852 20 S HN 0.179 nan 8.310 nan 0.000 0.457 21 P HA -0.096 nan 4.420 nan 0.000 0.215 21 P C 1.314 178.629 177.300 0.025 0.000 1.153 21 P CA 0.835 63.987 63.100 0.088 0.000 0.853 21 P CB -0.066 31.766 31.700 0.220 0.000 0.788 22 F N 0.125 120.020 119.950 -0.091 0.000 2.102 22 F HA -0.148 4.389 4.527 0.017 0.000 0.298 22 F C 2.023 177.675 175.800 -0.248 0.000 1.105 22 F CA 1.429 59.358 58.000 -0.118 0.000 1.239 22 F CB -0.806 38.141 39.000 -0.088 0.000 0.991 22 F HN -0.251 nan 8.300 nan 0.000 0.474 23 I N -0.127 120.244 120.570 -0.331 0.000 2.142 23 I HA -0.345 3.835 4.170 0.015 0.000 0.240 23 I C 2.484 177.960 176.117 -1.068 0.000 1.078 23 I CA 1.591 62.434 61.300 -0.762 0.000 1.343 23 I CB -0.849 36.779 38.000 -0.620 0.000 1.046 23 I HN 0.218 nan 8.210 nan 0.000 0.405 24 H N 0.059 118.757 119.070 -0.620 0.000 2.457 24 H HA -0.081 4.484 4.556 0.016 0.000 0.294 24 H C 2.341 177.586 175.328 -0.138 0.000 1.064 24 H CA 1.718 57.590 56.048 -0.293 0.000 1.330 24 H CB -0.208 29.359 29.762 -0.325 0.000 1.395 24 H HN 0.352 nan 8.280 nan 0.000 0.541 25 T N 1.360 115.846 114.554 -0.113 0.000 2.777 25 T HA -0.066 4.293 4.350 0.015 0.000 0.266 25 T C 2.400 177.014 174.700 -0.143 0.000 1.040 25 T CA 0.627 62.697 62.100 -0.049 0.000 1.141 25 T CB -0.174 68.663 68.868 -0.053 0.000 0.868 25 T HN 0.205 nan 8.240 nan 0.000 0.444 26 L N -0.370 120.627 121.223 -0.377 0.000 2.109 26 L HA 0.020 4.369 4.340 0.015 0.000 0.207 26 L C 2.316 179.043 176.870 -0.238 0.000 1.086 26 L CA 1.027 55.640 54.840 -0.378 0.000 0.760 26 L CB -0.583 41.110 42.059 -0.610 0.000 0.910 26 L HN 0.183 nan 8.230 nan 0.000 0.437 27 F N 0.590 120.336 119.950 -0.341 0.000 2.102 27 F HA -0.201 4.336 4.527 0.015 0.000 0.298 27 F C 2.702 178.315 175.800 -0.312 0.000 1.105 27 F CA 1.008 58.700 58.000 -0.514 0.000 1.239 27 F CB -1.312 37.054 39.000 -1.056 0.000 0.991 27 F HN 0.009 nan 8.300 nan 0.000 0.474 28 A N -0.030 122.902 122.820 0.187 0.000 1.940 28 A HA -0.252 4.077 4.320 0.015 0.000 0.219 28 A C 2.395 180.073 177.584 0.157 0.000 1.176 28 A CA 2.024 54.252 52.037 0.317 0.000 0.631 28 A CB -0.878 18.315 19.000 0.321 0.000 0.814 28 A HN 0.374 nan 8.150 nan 0.000 0.446 29 R N 0.106 120.643 120.500 0.062 0.000 2.066 29 R HA -0.196 4.154 4.340 0.015 0.000 0.232 29 R C 2.476 178.788 176.300 0.019 0.000 1.131 29 R CA 1.734 57.851 56.100 0.027 0.000 0.955 29 R CB -0.408 29.880 30.300 -0.019 0.000 0.851 29 R HN 0.806 nan 8.270 nan 0.000 0.432 30 Q N -0.236 119.561 119.800 -0.005 0.000 2.224 30 Q HA -0.083 4.266 4.340 0.015 0.000 0.203 30 Q C 0.894 176.900 176.000 0.011 0.000 0.970 30 Q CA 1.723 57.521 55.803 -0.009 0.000 0.865 30 Q CB -0.040 28.680 28.738 -0.030 0.000 0.922 30 Q HN 0.356 nan 8.270 nan 0.000 0.445 31 T N -2.913 111.665 114.554 0.040 0.000 3.176 31 T HA 0.210 4.570 4.350 0.015 0.000 0.263 31 T C -0.064 174.705 174.700 0.116 0.000 1.021 31 T CA -0.262 61.887 62.100 0.082 0.000 0.905 31 T CB 0.165 69.109 68.868 0.127 0.000 1.057 31 T HN 0.397 nan 8.240 nan 0.000 0.558 32 Q N 0.987 120.843 119.800 0.093 0.000 2.408 32 Q HA -0.179 4.170 4.340 0.015 0.000 0.290 32 Q C -0.537 175.532 176.000 0.115 0.000 1.221 32 Q CA 0.406 56.262 55.803 0.089 0.000 0.895 32 Q CB -1.013 27.763 28.738 0.063 0.000 1.241 32 Q HN 0.620 nan 8.270 nan 0.000 0.494 33 Q N 0.347 120.250 119.800 0.172 0.000 2.286 33 Q HA 0.202 4.552 4.340 0.015 0.000 0.257 33 Q C 0.195 176.285 176.000 0.151 0.000 0.941 33 Q CA 0.069 55.980 55.803 0.179 0.000 0.912 33 Q CB 1.710 30.611 28.738 0.271 0.000 1.192 33 Q HN 0.166 nan 8.270 nan 0.000 0.410 34 S N 4.844 120.614 115.700 0.116 0.000 3.072 34 S HA 0.420 4.899 4.470 0.015 0.000 0.306 34 S C -0.232 174.441 174.600 0.122 0.000 1.207 34 S CA -0.331 57.928 58.200 0.098 0.000 1.008 34 S CB -0.763 62.476 63.200 0.066 0.000 1.390 34 S HN 0.518 nan 8.310 nan 0.000 0.523 35 M N 3.449 123.142 119.600 0.156 0.000 2.603 35 M HA 0.604 5.093 4.480 0.015 0.000 0.275 35 M C -1.645 174.776 176.300 0.202 0.000 1.226 35 M CA -0.975 54.450 55.300 0.209 0.000 0.870 35 M CB 1.898 34.694 32.600 0.326 0.000 1.716 35 M HN 0.326 nan 8.290 nan 0.000 0.482 36 I N 1.676 122.367 120.570 0.202 0.000 2.533 36 I HA 0.604 4.783 4.170 0.015 0.000 0.290 36 I C -2.243 174.010 176.117 0.228 0.000 1.056 36 I CA -0.670 60.734 61.300 0.175 0.000 1.057 36 I CB 2.124 40.175 38.000 0.085 0.000 1.240 36 I HN 0.861 nan 8.210 nan 0.000 0.423 37 Y N 6.562 126.925 120.300 0.104 0.000 2.364 37 Y HA 0.626 5.185 4.550 0.016 0.000 0.340 37 Y C -0.260 175.652 175.900 0.020 0.000 0.975 37 Y CA -0.254 57.890 58.100 0.073 0.000 1.089 37 Y CB 1.675 40.199 38.460 0.106 0.000 1.192 37 Y HN 0.657 nan 8.280 nan 0.000 0.454 38 T N 1.781 116.280 114.554 -0.093 0.000 2.887 38 T HA 0.887 5.246 4.350 0.015 0.000 0.292 38 T C -1.056 173.551 174.700 -0.156 0.000 1.087 38 T CA -0.953 61.120 62.100 -0.045 0.000 1.009 38 T CB 1.517 70.324 68.868 -0.103 0.000 1.203 38 T HN 0.872 nan 8.240 nan 0.000 0.518 39 A N 1.361 124.127 122.820 -0.090 0.000 2.258 39 A HA 0.669 4.999 4.320 0.015 0.000 0.316 39 A C -0.269 177.198 177.584 -0.196 0.000 1.279 39 A CA -0.733 51.224 52.037 -0.133 0.000 0.876 39 A CB 0.502 19.470 19.000 -0.054 0.000 1.170 39 A HN 0.782 nan 8.150 nan 0.000 0.520 40 Q N 1.032 120.621 119.800 -0.352 0.000 2.342 40 Q HA 0.439 4.788 4.340 0.015 0.000 0.267 40 Q C -1.024 174.895 176.000 -0.135 0.000 1.038 40 Q CA -0.713 54.912 55.803 -0.296 0.000 0.832 40 Q CB 2.183 30.604 28.738 -0.527 0.000 1.323 40 Q HN 0.781 nan 8.270 nan 0.000 0.448 41 C N 1.479 120.768 119.300 -0.018 0.000 2.539 41 C HA 0.335 4.805 4.460 0.015 0.000 0.392 41 C C 0.496 175.529 174.990 0.072 0.000 1.269 41 C CA -0.733 58.309 59.018 0.040 0.000 2.250 41 C CB 0.256 28.021 27.740 0.041 0.000 2.584 41 C HN 0.542 nan 8.230 nan 0.000 0.589 42 V N 5.917 125.849 119.914 0.029 0.000 2.389 42 V HA 0.227 4.356 4.120 0.015 0.000 0.264 42 V C -1.214 174.879 176.094 -0.002 0.000 1.049 42 V CA -0.609 61.646 62.300 -0.075 0.000 0.932 42 V CB 0.458 32.040 31.823 -0.401 0.000 1.011 42 V HN 0.825 nan 8.190 nan 0.000 0.475 43 P HA 0.182 nan 4.420 nan 0.000 0.279 43 P C 1.292 178.604 177.300 0.021 0.000 1.282 43 P CA -0.266 62.836 63.100 0.005 0.000 0.788 43 P CB 0.813 32.500 31.700 -0.021 0.000 1.139 44 V N -1.969 117.958 119.914 0.022 0.000 2.439 44 V HA -0.224 3.905 4.120 0.015 0.000 0.253 44 V C 1.100 177.211 176.094 0.028 0.000 1.074 44 V CA 2.347 64.666 62.300 0.031 0.000 1.076 44 V CB -1.910 29.925 31.823 0.020 0.000 0.664 44 V HN 0.577 nan 8.190 nan 0.000 0.461 45 D N 0.600 121.003 120.400 0.005 0.000 2.538 45 D HA 0.408 5.057 4.640 0.015 0.000 0.234 45 D C 0.969 177.273 176.300 0.006 0.000 1.191 45 D CA 0.440 54.442 54.000 0.002 0.000 0.828 45 D CB -0.483 40.305 40.800 -0.020 0.000 0.981 45 D HN 1.065 nan 8.370 nan 0.000 0.490 46 G N -0.003 108.820 108.800 0.039 0.000 2.888 46 G HA2 -0.331 3.638 3.960 0.015 0.000 0.441 46 G HA3 -0.331 3.638 3.960 0.015 0.000 0.441 46 G C 0.165 175.052 174.900 -0.021 0.000 1.461 46 G CA -0.231 44.916 45.100 0.079 0.000 0.897 46 G HN 0.262 nan 8.290 nan 0.000 0.547 47 F N 0.681 120.541 119.950 -0.151 0.000 2.113 47 F HA -0.026 4.510 4.527 0.015 0.000 0.297 47 F C 2.929 178.488 175.800 -0.401 0.000 1.103 47 F CA 2.843 60.605 58.000 -0.398 0.000 1.248 47 F CB -0.492 38.287 39.000 -0.369 0.000 0.999 47 F HN 0.573 nan 8.300 nan 0.000 0.475 48 T N 0.678 115.151 114.554 -0.136 0.000 2.665 48 T HA -0.222 4.137 4.350 0.015 0.000 0.268 48 T C 1.717 176.255 174.700 -0.269 0.000 1.035 48 T CA 1.845 63.824 62.100 -0.203 0.000 1.151 48 T CB -0.339 68.635 68.868 0.178 0.000 0.862 48 T HN 0.307 nan 8.240 nan 0.000 0.438 49 E N 1.020 121.124 120.200 -0.160 0.000 2.150 49 E HA -0.007 4.352 4.350 0.015 0.000 0.193 49 E C 2.518 178.997 176.600 -0.202 0.000 0.985 49 E CA 1.042 57.376 56.400 -0.110 0.000 0.814 49 E CB -0.486 29.175 29.700 -0.065 0.000 0.752 49 E HN 0.549 nan 8.360 nan 0.000 0.466 50 A N 1.650 124.229 122.820 -0.402 0.000 1.873 50 A HA -0.022 4.307 4.320 0.015 0.000 0.215 50 A C 2.453 179.669 177.584 -0.614 0.000 1.186 50 A CA 1.885 53.646 52.037 -0.459 0.000 0.616 50 A CB -0.625 17.998 19.000 -0.628 0.000 0.823 50 A HN 0.262 nan 8.150 nan 0.000 0.442 51 A N 0.130 122.282 122.820 -1.113 0.000 1.851 51 A HA -0.224 4.105 4.320 0.015 0.000 0.216 51 A C 2.121 179.635 177.584 -0.118 0.000 1.195 51 A CA 2.007 53.431 52.037 -1.021 0.000 0.622 51 A CB -0.596 17.266 19.000 -1.897 0.000 0.831 51 A HN 0.534 nan 8.150 nan 0.000 0.444 52 K N -1.612 118.825 120.400 0.061 0.000 2.044 52 K HA -0.248 4.081 4.320 0.015 0.000 0.210 52 K C 2.105 178.841 176.600 0.227 0.000 1.049 52 K CA 1.895 58.385 56.287 0.339 0.000 0.927 52 K CB -0.400 32.259 32.500 0.266 0.000 0.713 52 K HN 0.735 nan 8.250 nan 0.000 0.443 53 H N -0.250 118.840 119.070 0.033 0.000 2.421 53 H HA -0.142 4.423 4.556 0.015 0.000 0.298 53 H C 1.743 177.085 175.328 0.023 0.000 1.087 53 H CA 1.556 57.614 56.048 0.017 0.000 1.330 53 H CB -0.089 29.664 29.762 -0.014 0.000 1.388 53 H HN 0.223 nan 8.280 nan 0.000 0.526 54 F N -0.435 119.431 119.950 -0.141 0.000 2.163 54 F HA -0.076 4.460 4.527 0.016 0.000 0.297 54 F C 1.334 176.911 175.800 -0.371 0.000 1.094 54 F CA 1.114 58.940 58.000 -0.290 0.000 1.290 54 F CB -0.485 38.330 39.000 -0.308 0.000 1.017 54 F HN 0.112 nan 8.300 nan 0.000 0.483 55 F N 0.344 120.226 119.950 -0.114 0.000 2.367 55 F HA 0.102 4.638 4.527 0.015 0.000 0.298 55 F C 2.485 178.155 175.800 -0.216 0.000 1.094 55 F CA 0.817 58.691 58.000 -0.212 0.000 1.409 55 F CB -1.300 37.708 39.000 0.014 0.000 1.064 55 F HN 0.074 nan 8.300 nan 0.000 0.528 56 A N -0.126 122.681 122.820 -0.022 0.000 1.873 56 A HA -0.202 4.127 4.320 0.015 0.000 0.215 56 A C 2.067 179.536 177.584 -0.192 0.000 1.186 56 A CA 1.279 53.266 52.037 -0.083 0.000 0.616 56 A CB -0.786 18.168 19.000 -0.078 0.000 0.823 56 A HN 0.400 nan 8.150 nan 0.000 0.442 57 Q N -1.562 118.048 119.800 -0.318 0.000 2.508 57 Q HA 0.118 4.467 4.340 0.015 0.000 0.214 57 Q C 1.076 176.882 176.000 -0.323 0.000 0.979 57 Q CA 0.576 56.179 55.803 -0.334 0.000 0.911 57 Q CB -0.111 28.392 28.738 -0.391 0.000 0.969 57 Q HN 0.943 nan 8.270 nan 0.000 0.504 58 G N -0.255 108.338 108.800 -0.346 0.000 2.168 58 G HA2 -0.182 3.787 3.960 0.015 0.000 0.197 58 G HA3 -0.182 3.787 3.960 0.015 0.000 0.197 58 G C 0.272 174.873 174.900 -0.497 0.000 0.997 58 G CA -0.511 44.392 45.100 -0.328 0.000 0.658 58 G HN 0.505 nan 8.290 nan 0.000 0.513 59 G N -0.488 107.781 108.800 -0.885 0.000 2.432 59 G HA2 0.447 4.416 3.960 0.015 0.000 0.239 59 G HA3 0.447 4.416 3.960 0.015 0.000 0.239 59 G C 0.800 175.269 174.900 -0.718 0.000 1.291 59 G CA 0.106 44.377 45.100 -1.381 0.000 0.863 59 G HN 0.411 nan 8.290 nan 0.000 0.560 60 R N 1.232 121.333 120.500 -0.664 0.000 2.175 60 R HA 0.243 4.592 4.340 0.015 0.000 0.202 60 R C 1.123 177.371 176.300 -0.087 0.000 1.018 60 R CA 0.762 56.638 56.100 -0.373 0.000 1.029 60 R CB 0.582 30.551 30.300 -0.551 0.000 0.959 60 R HN 0.634 nan 8.270 nan 0.000 0.480 61 G N -0.093 108.566 108.800 -0.235 0.000 2.601 61 G HA2 0.439 4.408 3.960 0.015 0.000 0.291 61 G HA3 0.439 4.408 3.960 0.015 0.000 0.291 61 G C -1.494 173.396 174.900 -0.015 0.000 1.456 61 G CA -0.516 44.620 45.100 0.061 0.000 0.804 61 G HN 0.251 nan 8.290 nan 0.000 0.499 62 C N -1.020 118.477 119.300 0.329 0.000 3.285 62 C HA 0.802 5.271 4.460 0.015 0.000 0.325 62 C C -0.479 174.834 174.990 0.537 0.000 1.304 62 C CA -1.465 57.653 59.018 0.166 0.000 1.319 62 C CB 0.840 28.487 27.740 -0.155 0.000 1.640 62 C HN 0.891 nan 8.230 nan 0.000 0.477 63 N N -0.229 118.722 118.700 0.418 0.000 2.492 63 N HA 0.750 5.499 4.740 0.015 0.000 0.289 63 N C -1.151 174.559 175.510 0.332 0.000 1.133 63 N CA -0.535 52.766 53.050 0.419 0.000 0.961 63 N CB 1.760 40.514 38.487 0.444 0.000 1.186 63 N HN 0.652 nan 8.380 nan 0.000 0.493 64 V N 0.922 121.011 119.914 0.291 0.000 2.577 64 V HA 0.382 4.511 4.120 0.015 0.000 0.303 64 V C 0.081 176.292 176.094 0.195 0.000 1.042 64 V CA -0.820 61.628 62.300 0.246 0.000 0.872 64 V CB 1.414 33.328 31.823 0.152 0.000 0.998 64 V HN 0.846 nan 8.190 nan 0.000 0.423 65 T N 1.102 115.787 114.554 0.219 0.000 2.927 65 T HA 0.701 5.060 4.350 0.015 0.000 0.281 65 T C 0.208 175.026 174.700 0.195 0.000 0.998 65 T CA -0.615 61.602 62.100 0.196 0.000 1.019 65 T CB 1.754 70.741 68.868 0.198 0.000 1.061 65 T HN 0.932 nan 8.240 nan 0.000 0.518 66 V N -0.670 119.308 119.914 0.106 0.000 2.999 66 V HA 0.402 4.531 4.120 0.015 0.000 0.307 66 V C -2.039 174.040 176.094 -0.024 0.000 1.084 66 V CA -1.387 60.921 62.300 0.014 0.000 1.155 66 V CB -0.376 31.440 31.823 -0.013 0.000 0.975 66 V HN 0.905 nan 8.190 nan 0.000 0.490 67 P HA 0.412 nan 4.420 nan 0.000 0.228 67 P C -0.388 176.579 177.300 -0.555 0.000 1.873 67 P CA -0.030 62.849 63.100 -0.368 0.000 1.033 67 P CB -0.367 31.107 31.700 -0.377 0.000 1.707 68 F N -0.383 119.485 119.950 -0.137 0.000 2.682 68 F HA 0.332 4.868 4.527 0.015 0.000 0.308 68 F C 1.936 177.522 175.800 -0.358 0.000 1.093 68 F CA -0.202 57.616 58.000 -0.305 0.000 1.244 68 F CB 0.320 39.027 39.000 -0.489 0.000 1.052 68 F HN -0.150 nan 8.300 nan 0.000 0.573 69 K N 0.898 121.266 120.400 -0.054 0.000 2.097 69 K HA -0.162 4.167 4.320 0.015 0.000 0.206 69 K C 1.486 178.095 176.600 0.014 0.000 1.049 69 K CA 1.630 57.906 56.287 -0.019 0.000 0.933 69 K CB -0.134 32.379 32.500 0.022 0.000 0.717 69 K HN 0.394 nan 8.250 nan 0.000 0.442 70 E N 0.630 120.822 120.200 -0.014 0.000 2.208 70 E HA -0.172 4.187 4.350 0.015 0.000 0.193 70 E C 1.897 178.555 176.600 0.096 0.000 0.988 70 E CA 0.635 57.043 56.400 0.014 0.000 0.828 70 E CB 0.119 29.780 29.700 -0.065 0.000 0.763 70 E HN 0.341 nan 8.360 nan 0.000 0.478 71 E N 0.708 120.929 120.200 0.034 0.000 2.216 71 E HA -0.090 4.269 4.350 0.015 0.000 0.192 71 E C 1.904 178.602 176.600 0.164 0.000 0.988 71 E CA 0.667 57.129 56.400 0.102 0.000 0.834 71 E CB 0.072 29.829 29.700 0.095 0.000 0.772 71 E HN 0.202 nan 8.360 nan 0.000 0.479 72 A N 0.152 122.981 122.820 0.014 0.000 1.968 72 A HA -0.141 4.188 4.320 0.015 0.000 0.217 72 A C 1.896 179.666 177.584 0.310 0.000 1.169 72 A CA 0.887 53.032 52.037 0.181 0.000 0.638 72 A CB -0.684 18.335 19.000 0.032 0.000 0.812 72 A HN 0.539 nan 8.150 nan 0.000 0.446 73 Y N 0.487 120.860 120.300 0.122 0.000 2.097 73 Y HA -0.223 4.336 4.550 0.015 0.000 0.282 73 Y C 2.489 178.465 175.900 0.127 0.000 1.152 73 Y CA 2.236 60.400 58.100 0.107 0.000 1.136 73 Y CB -0.208 38.288 38.460 0.060 0.000 0.975 73 Y HN 0.219 nan 8.280 nan 0.000 0.498 74 R N -1.062 119.646 120.500 0.347 0.000 2.189 74 R HA -0.123 4.226 4.340 0.015 0.000 0.223 74 R C 2.081 178.497 176.300 0.194 0.000 1.092 74 R CA 1.281 57.522 56.100 0.236 0.000 0.989 74 R CB -0.468 29.984 30.300 0.254 0.000 0.876 74 R HN 0.444 nan 8.270 nan 0.000 0.457 75 F N 1.266 121.295 119.950 0.131 0.000 2.206 75 F HA 0.129 4.665 4.527 0.016 0.000 0.298 75 F C 0.920 176.747 175.800 0.045 0.000 1.090 75 F CA 0.234 58.309 58.000 0.126 0.000 1.323 75 F CB -0.159 38.996 39.000 0.259 0.000 1.028 75 F HN -0.112 nan 8.300 nan 0.000 0.492 76 A N 0.755 123.624 122.820 0.081 0.000 2.498 76 A HA 0.050 4.379 4.320 0.015 0.000 0.239 76 A C 1.027 178.509 177.584 -0.170 0.000 1.068 76 A CA 0.201 52.198 52.037 -0.066 0.000 0.766 76 A CB -0.085 18.917 19.000 0.003 0.000 1.003 76 A HN 0.461 nan 8.150 nan 0.000 0.497 77 D N 0.747 121.034 120.400 -0.189 0.000 2.183 77 D HA 0.027 4.676 4.640 0.015 0.000 0.205 77 D C 0.503 176.731 176.300 -0.120 0.000 0.962 77 D CA 1.212 55.114 54.000 -0.163 0.000 0.849 77 D CB 0.193 40.893 40.800 -0.167 0.000 0.978 77 D HN 0.579 nan 8.370 nan 0.000 0.488 78 R N -0.086 120.352 120.500 -0.103 0.000 2.744 78 R HA 0.659 5.008 4.340 0.015 0.000 0.279 78 R C -0.800 175.452 176.300 -0.080 0.000 0.977 78 R CA -0.630 55.421 56.100 -0.081 0.000 0.906 78 R CB 2.388 32.656 30.300 -0.054 0.000 1.197 78 R HN -0.117 nan 8.270 nan 0.000 0.463 79 L N 1.260 122.432 121.223 -0.086 0.000 2.386 79 L HA 0.450 4.800 4.340 0.015 0.000 0.271 79 L C 0.496 177.344 176.870 -0.036 0.000 0.993 79 L CA -0.953 53.837 54.840 -0.083 0.000 0.819 79 L CB 2.344 44.299 42.059 -0.175 0.000 1.294 79 L HN 0.759 nan 8.230 nan 0.000 0.414 80 T N -2.782 111.765 114.554 -0.012 0.000 2.813 80 T HA 0.069 4.428 4.350 0.015 0.000 0.297 80 T C 0.885 175.586 174.700 0.001 0.000 1.036 80 T CA -0.369 61.729 62.100 -0.003 0.000 1.044 80 T CB 1.469 70.337 68.868 0.001 0.000 0.993 80 T HN 0.790 nan 8.240 nan 0.000 0.535 81 E N 0.757 120.956 120.200 -0.002 0.000 2.077 81 E HA -0.223 4.136 4.350 0.015 0.000 0.193 81 E C 2.332 178.923 176.600 -0.014 0.000 0.989 81 E CA 1.175 57.574 56.400 -0.001 0.000 0.800 81 E CB -0.079 29.617 29.700 -0.007 0.000 0.746 81 E HN 0.770 nan 8.360 nan 0.000 0.452 82 R N 0.086 120.568 120.500 -0.030 0.000 2.152 82 R HA -0.027 4.323 4.340 0.015 0.000 0.232 82 R C 2.120 178.427 176.300 0.012 0.000 1.117 82 R CA 1.176 57.254 56.100 -0.038 0.000 0.981 82 R CB -0.368 29.903 30.300 -0.049 0.000 0.870 82 R HN 0.093 nan 8.270 nan 0.000 0.451 83 A N 1.590 124.435 122.820 0.042 0.000 1.970 83 A HA -0.059 4.270 4.320 0.015 0.000 0.216 83 A C 2.228 179.926 177.584 0.190 0.000 1.170 83 A CA 1.025 53.123 52.037 0.103 0.000 0.645 83 A CB -0.336 18.713 19.000 0.083 0.000 0.816 83 A HN 0.312 nan 8.150 nan 0.000 0.447 84 R N 0.338 120.921 120.500 0.137 0.000 2.075 84 R HA 0.013 4.362 4.340 0.015 0.000 0.232 84 R C 1.773 178.161 176.300 0.146 0.000 1.126 84 R CA 1.692 57.906 56.100 0.191 0.000 0.963 84 R CB -0.787 29.573 30.300 0.100 0.000 0.858 84 R HN 0.481 nan 8.270 nan 0.000 0.435 85 L N -0.247 121.015 121.223 0.065 0.000 2.056 85 L HA 0.012 4.361 4.340 0.015 0.000 0.207 85 L C 2.504 179.381 176.870 0.012 0.000 1.078 85 L CA 1.246 56.099 54.840 0.022 0.000 0.749 85 L CB -0.653 41.380 42.059 -0.042 0.000 0.901 85 L HN 0.328 nan 8.230 nan 0.000 0.433 86 A N -0.138 122.697 122.820 0.025 0.000 1.969 86 A HA 0.039 4.368 4.320 0.015 0.000 0.218 86 A C 1.896 179.467 177.584 -0.022 0.000 1.169 86 A CA 1.195 53.236 52.037 0.008 0.000 0.635 86 A CB -0.790 18.227 19.000 0.029 0.000 0.810 86 A HN 0.551 nan 8.150 nan 0.000 0.445 87 G N -2.466 106.331 108.800 -0.006 0.000 2.160 87 G HA2 0.196 4.165 3.960 0.015 0.000 0.251 87 G HA3 0.196 4.165 3.960 0.015 0.000 0.251 87 G C 0.191 174.899 174.900 -0.321 0.000 1.008 87 G CA 0.756 45.675 45.100 -0.301 0.000 0.724 87 G HN 1.935 nan 8.290 nan 0.000 0.514 88 A N -1.713 121.131 122.820 0.040 0.000 2.589 88 A HA 0.837 5.166 4.320 0.015 0.000 0.296 88 A C -0.892 176.812 177.584 0.200 0.000 1.062 88 A CA -0.046 52.051 52.037 0.100 0.000 0.686 88 A CB 2.011 21.019 19.000 0.014 0.000 1.282 88 A HN 1.369 nan 8.150 nan 0.000 0.404 89 V N 2.680 122.712 119.914 0.196 0.000 2.531 89 V HA 0.408 4.537 4.120 0.015 0.000 0.301 89 V C 0.100 176.281 176.094 0.145 0.000 1.034 89 V CA -0.277 62.128 62.300 0.176 0.000 0.865 89 V CB 1.864 33.809 31.823 0.204 0.000 0.995 89 V HN 1.047 nan 8.190 nan 0.000 0.424 90 N N 1.475 120.261 118.700 0.144 0.000 2.171 90 N HA 0.088 4.837 4.740 0.015 0.000 0.212 90 N C -0.080 175.558 175.510 0.214 0.000 1.184 90 N CA -0.203 52.943 53.050 0.160 0.000 0.888 90 N CB 1.282 39.849 38.487 0.134 0.000 1.038 90 N HN 0.531 nan 8.380 nan 0.000 0.517 91 T N 1.440 116.126 114.554 0.220 0.000 3.031 91 T HA 0.432 4.791 4.350 0.015 0.000 0.305 91 T C -0.642 174.273 174.700 0.358 0.000 0.985 91 T CA -0.534 61.736 62.100 0.283 0.000 1.008 91 T CB 1.637 70.561 68.868 0.092 0.000 1.005 91 T HN 0.007 nan 8.240 nan 0.000 0.444 92 L N 2.910 124.455 121.223 0.536 0.000 2.322 92 L HA 0.691 5.041 4.340 0.015 0.000 0.279 92 L C 0.071 177.367 176.870 0.709 0.000 1.036 92 L CA -0.811 54.361 54.840 0.553 0.000 0.807 92 L CB 1.665 44.118 42.059 0.656 0.000 1.226 92 L HN 0.422 nan 8.230 nan 0.000 0.433 93 K N 3.234 123.932 120.400 0.497 0.000 2.535 93 K HA 0.299 4.628 4.320 0.015 0.000 0.250 93 K C -1.179 175.560 176.600 0.231 0.000 0.948 93 K CA -0.800 55.790 56.287 0.504 0.000 0.796 93 K CB 1.886 34.690 32.500 0.506 0.000 1.216 93 K HN 0.438 nan 8.250 nan 0.000 0.432 94 K N 5.943 126.462 120.400 0.198 0.000 2.312 94 K HA 0.247 4.576 4.320 0.015 0.000 0.287 94 K C -0.511 176.121 176.600 0.054 0.000 1.062 94 K CA -0.417 55.885 56.287 0.026 0.000 0.934 94 K CB 0.530 33.060 32.500 0.051 0.000 1.027 94 K HN 0.529 nan 8.250 nan 0.000 0.478 95 L N 2.881 124.111 121.223 0.011 0.000 2.472 95 L HA 0.157 4.506 4.340 0.015 0.000 0.256 95 L C 1.136 178.006 176.870 0.000 0.000 1.111 95 L CA -0.979 53.873 54.840 0.020 0.000 0.800 95 L CB 0.589 42.654 42.059 0.010 0.000 1.286 95 L HN 0.730 nan 8.230 nan 0.000 0.479 96 D N 0.453 120.855 120.400 0.004 0.000 2.104 96 D HA -0.192 4.457 4.640 0.015 0.000 0.194 96 D C 1.180 177.470 176.300 -0.017 0.000 0.994 96 D CA 1.603 55.600 54.000 -0.004 0.000 0.830 96 D CB -0.341 40.459 40.800 0.000 0.000 0.959 96 D HN 0.628 nan 8.370 nan 0.000 0.452 97 D N -0.943 119.444 120.400 -0.021 0.000 2.338 97 D HA 0.096 4.745 4.640 0.015 0.000 0.239 97 D C 1.522 177.797 176.300 -0.042 0.000 1.095 97 D CA 0.817 54.800 54.000 -0.029 0.000 0.888 97 D CB -0.205 40.578 40.800 -0.028 0.000 0.899 97 D HN 0.317 nan 8.370 nan 0.000 0.525 98 G N -0.072 108.700 108.800 -0.048 0.000 2.253 98 G HA2 -0.311 3.658 3.960 0.015 0.000 0.251 98 G HA3 -0.311 3.658 3.960 0.015 0.000 0.251 98 G C 0.095 174.933 174.900 -0.102 0.000 0.998 98 G CA 0.075 45.134 45.100 -0.067 0.000 0.621 98 G HN 0.473 nan 8.290 nan 0.000 0.524 99 E N 0.731 120.874 120.200 -0.094 0.000 2.398 99 E HA 0.350 4.709 4.350 0.015 0.000 0.263 99 E C 0.339 176.850 176.600 -0.148 0.000 1.046 99 E CA -0.273 56.053 56.400 -0.123 0.000 0.908 99 E CB 0.755 30.400 29.700 -0.092 0.000 0.963 99 E HN 0.215 nan 8.360 nan 0.000 0.431 100 I N 3.724 124.167 120.570 -0.212 0.000 2.315 100 I HA 0.121 4.300 4.170 0.015 0.000 0.291 100 I C -0.081 175.978 176.117 -0.097 0.000 1.006 100 I CA -0.629 60.533 61.300 -0.231 0.000 1.265 100 I CB 0.353 38.126 38.000 -0.378 0.000 1.387 100 I HN 0.355 nan 8.210 nan 0.000 0.475 101 L N 6.586 127.804 121.223 -0.008 0.000 2.307 101 L HA 0.745 5.094 4.340 0.015 0.000 0.282 101 L C 0.265 177.193 176.870 0.097 0.000 1.051 101 L CA 0.139 55.001 54.840 0.036 0.000 0.804 101 L CB 1.462 43.558 42.059 0.061 0.000 1.197 101 L HN 0.646 nan 8.230 nan 0.000 0.431 102 G N 3.088 111.927 108.800 0.065 0.000 2.417 102 G HA2 0.526 4.495 3.960 0.015 0.000 0.320 102 G HA3 0.526 4.495 3.960 0.015 0.000 0.320 102 G C -1.477 173.465 174.900 0.070 0.000 1.204 102 G CA -0.279 44.882 45.100 0.101 0.000 0.923 102 G HN 0.619 nan 8.290 nan 0.000 0.466 103 D N 0.111 120.567 120.400 0.094 0.000 2.566 103 D HA 0.445 5.094 4.640 0.015 0.000 0.254 103 D C -1.076 175.267 176.300 0.073 0.000 1.090 103 D CA -0.729 53.306 54.000 0.058 0.000 1.034 103 D CB 2.240 43.057 40.800 0.027 0.000 1.434 103 D HN 0.245 nan 8.370 nan 0.000 0.509 104 N N -0.235 118.493 118.700 0.047 0.000 2.480 104 N HA 0.207 4.956 4.740 0.015 0.000 0.289 104 N C -0.357 175.164 175.510 0.018 0.000 1.073 104 N CA -0.248 52.832 53.050 0.050 0.000 0.885 104 N CB 1.518 40.041 38.487 0.060 0.000 1.421 104 N HN 0.403 nan 8.380 nan 0.000 0.503 105 T N -0.929 113.635 114.554 0.016 0.000 3.054 105 T HA 0.159 4.518 4.350 0.015 0.000 0.255 105 T C 0.706 175.411 174.700 0.009 0.000 1.035 105 T CA -0.003 62.094 62.100 -0.005 0.000 0.941 105 T CB 0.302 69.153 68.868 -0.028 0.000 1.026 105 T HN 0.200 nan 8.240 nan 0.000 0.533 106 D N 2.548 122.964 120.400 0.027 0.000 2.092 106 D HA -0.067 4.582 4.640 0.015 0.000 0.193 106 D C 2.366 178.670 176.300 0.007 0.000 0.994 106 D CA 1.833 55.853 54.000 0.033 0.000 0.828 106 D CB -0.826 40.001 40.800 0.045 0.000 0.963 106 D HN 0.553 nan 8.370 nan 0.000 0.450 107 G N 0.628 109.423 108.800 -0.008 0.000 2.476 107 G HA2 -0.317 3.653 3.960 0.015 0.000 0.218 107 G HA3 -0.317 3.653 3.960 0.015 0.000 0.218 107 G C 1.629 176.502 174.900 -0.045 0.000 1.164 107 G CA 1.082 46.163 45.100 -0.032 0.000 0.768 107 G HN 0.245 nan 8.290 nan 0.000 0.560 108 E N 0.719 120.897 120.200 -0.037 0.000 2.204 108 E HA 0.057 4.416 4.350 0.015 0.000 0.194 108 E C 2.548 179.124 176.600 -0.040 0.000 0.989 108 E CA 1.228 57.603 56.400 -0.043 0.000 0.824 108 E CB -0.748 28.927 29.700 -0.042 0.000 0.756 108 E HN 0.251 nan 8.360 nan 0.000 0.477 109 G N 0.653 109.438 108.800 -0.025 0.000 2.402 109 G HA2 -0.219 3.750 3.960 0.015 0.000 0.216 109 G HA3 -0.219 3.750 3.960 0.015 0.000 0.216 109 G C 1.458 176.342 174.900 -0.026 0.000 1.162 109 G CA 0.839 45.932 45.100 -0.011 0.000 0.777 109 G HN 0.356 nan 8.290 nan 0.000 0.539 110 L N 1.044 122.233 121.223 -0.057 0.000 1.994 110 L HA -0.039 4.310 4.340 0.015 0.000 0.208 110 L C 2.928 179.688 176.870 -0.183 0.000 1.071 110 L CA 1.633 56.377 54.840 -0.159 0.000 0.745 110 L CB -0.814 41.126 42.059 -0.199 0.000 0.892 110 L HN 0.081 nan 8.230 nan 0.000 0.431 111 V N 0.035 119.873 119.914 -0.126 0.000 2.282 111 V HA -0.333 3.796 4.120 0.015 0.000 0.249 111 V C 2.736 178.788 176.094 -0.069 0.000 1.057 111 V CA 2.006 64.247 62.300 -0.099 0.000 1.032 111 V CB -0.864 30.918 31.823 -0.069 0.000 0.645 111 V HN 0.569 nan 8.190 nan 0.000 0.447 112 Q N -0.528 119.241 119.800 -0.051 0.000 2.170 112 Q HA -0.216 4.133 4.340 0.015 0.000 0.203 112 Q C 2.059 178.051 176.000 -0.013 0.000 0.976 112 Q CA 1.789 57.574 55.803 -0.031 0.000 0.858 112 Q CB -0.579 28.140 28.738 -0.031 0.000 0.907 112 Q HN 0.716 nan 8.270 nan 0.000 0.433 113 D N 0.445 120.841 120.400 -0.007 0.000 2.117 113 D HA -0.085 4.564 4.640 0.015 0.000 0.198 113 D C 2.035 178.367 176.300 0.054 0.000 0.982 113 D CA 0.683 54.711 54.000 0.048 0.000 0.828 113 D CB -0.067 40.805 40.800 0.121 0.000 0.967 113 D HN 0.144 nan 8.370 nan 0.000 0.464 114 L N -0.095 121.119 121.223 -0.015 0.000 1.994 114 L HA -0.164 4.186 4.340 0.015 0.000 0.208 114 L C 2.717 179.599 176.870 0.020 0.000 1.071 114 L CA 0.872 55.712 54.840 0.000 0.000 0.745 114 L CB -0.498 41.516 42.059 -0.076 0.000 0.892 114 L HN 0.126 nan 8.230 nan 0.000 0.431 115 L N -0.498 120.724 121.223 -0.001 0.000 2.083 115 L HA -0.196 4.153 4.340 0.015 0.000 0.209 115 L C 2.843 179.722 176.870 0.014 0.000 1.083 115 L CA 1.037 55.880 54.840 0.005 0.000 0.752 115 L CB -0.795 41.260 42.059 -0.006 0.000 0.899 115 L HN 0.267 nan 8.230 nan 0.000 0.433 116 A N -0.732 122.098 122.820 0.017 0.000 1.933 116 A HA -0.177 4.152 4.320 0.015 0.000 0.218 116 A C 2.066 179.670 177.584 0.033 0.000 1.175 116 A CA 1.156 53.205 52.037 0.020 0.000 0.628 116 A CB -0.268 18.745 19.000 0.021 0.000 0.814 116 A HN 0.393 nan 8.150 nan 0.000 0.444 117 Q N -0.684 119.146 119.800 0.051 0.000 2.373 117 Q HA 0.013 4.362 4.340 0.015 0.000 0.206 117 Q C -0.313 175.719 176.000 0.053 0.000 0.942 117 Q CA 0.448 56.289 55.803 0.063 0.000 0.953 117 Q CB -0.108 28.692 28.738 0.103 0.000 1.022 117 Q HN 0.799 nan 8.270 nan 0.000 0.502 118 Q N -0.870 118.953 119.800 0.039 0.000 2.494 118 Q HA -0.147 4.202 4.340 0.015 0.000 0.272 118 Q C -0.720 175.303 176.000 0.038 0.000 1.145 118 Q CA 0.256 56.079 55.803 0.033 0.000 0.943 118 Q CB -1.976 26.780 28.738 0.029 0.000 1.338 118 Q HN 0.098 nan 8.270 nan 0.000 0.492 119 V N 1.571 121.511 119.914 0.044 0.000 2.432 119 V HA 0.174 4.303 4.120 0.015 0.000 0.271 119 V C 0.267 176.381 176.094 0.033 0.000 1.046 119 V CA -0.474 61.855 62.300 0.049 0.000 0.945 119 V CB 1.146 33.008 31.823 0.065 0.000 0.992 119 V HN 0.256 nan 8.190 nan 0.000 0.471 120 L N 6.592 127.835 121.223 0.033 0.000 2.433 120 L HA 0.274 4.623 4.340 0.015 0.000 0.284 120 L C 0.796 177.682 176.870 0.026 0.000 1.120 120 L CA 0.730 55.586 54.840 0.026 0.000 0.879 120 L CB 0.041 42.115 42.059 0.025 0.000 1.232 120 L HN 0.599 nan 8.230 nan 0.000 0.454 121 L N 2.908 124.142 121.223 0.018 0.000 2.307 121 L HA 0.086 4.435 4.340 0.015 0.000 0.211 121 L C 1.209 178.089 176.870 0.018 0.000 1.099 121 L CA 0.074 54.923 54.840 0.016 0.000 0.816 121 L CB -0.331 41.729 42.059 0.002 0.000 0.952 121 L HN 0.560 nan 8.230 nan 0.000 0.455 122 K N 1.609 122.018 120.400 0.015 0.000 2.361 122 K HA 0.096 4.426 4.320 0.015 0.000 0.283 122 K C 0.741 177.352 176.600 0.019 0.000 1.078 122 K CA 0.762 57.059 56.287 0.016 0.000 1.041 122 K CB -0.107 32.401 32.500 0.013 0.000 0.932 122 K HN 0.267 nan 8.250 nan 0.000 0.462 123 G N 2.428 111.241 108.800 0.022 0.000 2.225 123 G HA2 -0.249 3.720 3.960 0.015 0.000 0.264 123 G HA3 -0.249 3.720 3.960 0.015 0.000 0.264 123 G C -0.108 174.809 174.900 0.029 0.000 1.060 123 G CA 0.155 45.269 45.100 0.024 0.000 0.833 123 G HN 0.852 nan 8.290 nan 0.000 0.498 124 A N -0.424 122.417 122.820 0.036 0.000 2.330 124 A HA 0.975 5.304 4.320 0.015 0.000 0.329 124 A C 0.567 178.191 177.584 0.065 0.000 1.135 124 A CA 0.412 52.477 52.037 0.047 0.000 0.817 124 A CB 1.070 20.099 19.000 0.048 0.000 1.269 124 A HN 1.701 nan 8.150 nan 0.000 0.469 125 T N -0.245 114.362 114.554 0.089 0.000 2.771 125 T HA 0.663 5.022 4.350 0.015 0.000 0.291 125 T C -0.331 174.482 174.700 0.189 0.000 0.954 125 T CA -0.149 62.040 62.100 0.148 0.000 1.045 125 T CB -0.059 68.898 68.868 0.148 0.000 0.917 125 T HN 0.385 nan 8.240 nan 0.000 0.484 126 I N 3.429 124.092 120.570 0.154 0.000 2.465 126 I HA 0.441 4.621 4.170 0.015 0.000 0.291 126 I C -0.949 175.131 176.117 -0.061 0.000 1.014 126 I CA -1.327 60.014 61.300 0.069 0.000 1.093 126 I CB 2.095 40.112 38.000 0.029 0.000 1.267 126 I HN 0.489 nan 8.210 nan 0.000 0.431 127 L N 7.346 128.455 121.223 -0.190 0.000 2.305 127 L HA 0.563 4.912 4.340 0.015 0.000 0.284 127 L C -1.327 175.441 176.870 -0.169 0.000 1.013 127 L CA -0.508 54.087 54.840 -0.408 0.000 0.819 127 L CB 1.523 43.113 42.059 -0.782 0.000 1.227 127 L HN 0.487 nan 8.230 nan 0.000 0.417 128 L N 6.730 127.877 121.223 -0.126 0.000 2.298 128 L HA 0.575 4.924 4.340 0.015 0.000 0.284 128 L C -0.870 175.982 176.870 -0.030 0.000 1.013 128 L CA -0.062 54.742 54.840 -0.060 0.000 0.824 128 L CB 0.979 43.007 42.059 -0.051 0.000 1.221 128 L HN 0.536 nan 8.230 nan 0.000 0.418 129 I N 5.849 126.419 120.570 -0.000 0.000 2.304 129 I HA 0.696 4.875 4.170 0.015 0.000 0.291 129 I C 0.666 176.809 176.117 0.043 0.000 1.018 129 I CA -0.200 61.142 61.300 0.069 0.000 1.260 129 I CB 0.707 38.744 38.000 0.062 0.000 1.390 129 I HN 0.819 nan 8.210 nan 0.000 0.475 130 G N 4.484 113.326 108.800 0.071 0.000 2.465 130 G HA2 0.249 4.218 3.960 0.015 0.000 0.681 130 G HA3 0.249 4.218 3.960 0.015 0.000 0.681 130 G C -0.723 174.167 174.900 -0.015 0.000 1.340 130 G CA -0.280 44.839 45.100 0.031 0.000 0.884 130 G HN 0.886 nan 8.290 nan 0.000 0.650 131 A N 0.317 123.119 122.820 -0.031 0.000 2.676 131 A HA 0.823 5.152 4.320 0.015 0.000 0.258 131 A C 0.890 178.444 177.584 -0.051 0.000 0.898 131 A CA 1.133 53.136 52.037 -0.056 0.000 1.087 131 A CB -0.002 18.946 19.000 -0.087 0.000 1.214 131 A HN 2.210 nan 8.150 nan 0.000 0.474 132 G N -1.326 107.451 108.800 -0.039 0.000 2.938 132 G HA2 0.469 4.439 3.960 0.015 0.000 0.258 132 G HA3 0.469 4.439 3.960 0.015 0.000 0.258 132 G C 1.042 175.918 174.900 -0.040 0.000 1.356 132 G CA 0.136 45.212 45.100 -0.040 0.000 1.052 132 G HN 0.593 nan 8.290 nan 0.000 0.550 133 G N -0.277 108.498 108.800 -0.041 0.000 2.475 133 G HA2 0.022 3.992 3.960 0.015 0.000 0.220 133 G HA3 0.022 3.992 3.960 0.015 0.000 0.220 133 G C 1.859 176.747 174.900 -0.020 0.000 1.125 133 G CA 1.973 47.050 45.100 -0.037 0.000 0.755 133 G HN 0.931 nan 8.290 nan 0.000 0.565 134 A N 1.180 123.991 122.820 -0.014 0.000 1.858 134 A HA 0.288 4.617 4.320 0.015 0.000 0.216 134 A C 2.853 180.431 177.584 -0.010 0.000 1.190 134 A CA 2.371 54.407 52.037 -0.001 0.000 0.617 134 A CB -0.923 18.080 19.000 0.005 0.000 0.827 134 A HN 0.788 nan 8.150 nan 0.000 0.443 135 A N -0.465 122.344 122.820 -0.019 0.000 1.873 135 A HA -0.149 4.180 4.320 0.015 0.000 0.215 135 A C 2.262 179.827 177.584 -0.032 0.000 1.186 135 A CA 1.741 53.763 52.037 -0.026 0.000 0.616 135 A CB -0.548 18.434 19.000 -0.030 0.000 0.823 135 A HN 0.538 nan 8.150 nan 0.000 0.442 136 R N -0.470 120.009 120.500 -0.035 0.000 2.127 136 R HA -0.135 4.214 4.340 0.015 0.000 0.238 136 R C 1.958 178.239 176.300 -0.032 0.000 1.134 136 R CA 1.511 57.589 56.100 -0.038 0.000 0.975 136 R CB -0.548 29.726 30.300 -0.044 0.000 0.865 136 R HN 0.470 nan 8.270 nan 0.000 0.447 137 G N -0.455 108.331 108.800 -0.023 0.000 2.712 137 G HA2 -0.061 3.908 3.960 0.015 0.000 0.212 137 G HA3 -0.061 3.908 3.960 0.015 0.000 0.212 137 G C 1.103 175.988 174.900 -0.026 0.000 1.142 137 G CA 0.623 45.713 45.100 -0.016 0.000 0.789 137 G HN 0.340 nan 8.290 nan 0.000 0.535 138 V N -2.440 117.454 119.914 -0.033 0.000 3.661 138 V HA 0.354 4.483 4.120 0.015 0.000 0.271 138 V C 2.291 178.354 176.094 -0.052 0.000 1.315 138 V CA 0.070 62.343 62.300 -0.044 0.000 1.072 138 V CB -0.226 31.569 31.823 -0.047 0.000 0.830 138 V HN 0.202 nan 8.190 nan 0.000 0.443 139 L N 0.411 121.604 121.223 -0.049 0.000 1.994 139 L HA -0.123 4.226 4.340 0.015 0.000 0.208 139 L C 2.702 179.536 176.870 -0.060 0.000 1.071 139 L CA 2.333 57.145 54.840 -0.046 0.000 0.745 139 L CB -0.647 41.391 42.059 -0.036 0.000 0.892 139 L HN 0.363 nan 8.230 nan 0.000 0.431 140 K N 0.453 120.796 120.400 -0.096 0.000 2.009 140 K HA -0.133 4.196 4.320 0.015 0.000 0.210 140 K C -0.529 176.006 176.600 -0.108 0.000 1.049 140 K CA 1.615 57.810 56.287 -0.154 0.000 0.929 140 K CB -1.372 30.979 32.500 -0.249 0.000 0.714 140 K HN 0.063 nan 8.250 nan 0.000 0.440 141 P HA -0.152 nan 4.420 nan 0.000 0.216 141 P C 1.189 178.457 177.300 -0.054 0.000 1.153 141 P CA 1.334 64.393 63.100 -0.067 0.000 0.858 141 P CB -0.012 31.651 31.700 -0.062 0.000 0.789 142 L N -1.636 119.556 121.223 -0.052 0.000 2.017 142 L HA -0.165 4.184 4.340 0.015 0.000 0.208 142 L C 2.506 179.364 176.870 -0.021 0.000 1.073 142 L CA 1.315 56.132 54.840 -0.039 0.000 0.745 142 L CB -1.049 40.986 42.059 -0.040 0.000 0.894 142 L HN -0.051 nan 8.230 nan 0.000 0.432 143 L N -0.340 120.873 121.223 -0.016 0.000 2.043 143 L HA -0.274 4.075 4.340 0.015 0.000 0.212 143 L C 2.170 179.048 176.870 0.013 0.000 1.075 143 L CA 1.180 56.026 54.840 0.011 0.000 0.752 143 L CB -0.783 41.296 42.059 0.034 0.000 0.891 143 L HN 0.299 nan 8.230 nan 0.000 0.432 144 D N -0.405 119.990 120.400 -0.007 0.000 2.228 144 D HA -0.180 4.469 4.640 0.015 0.000 0.203 144 D C 2.084 178.385 176.300 0.001 0.000 0.988 144 D CA 0.913 54.912 54.000 -0.002 0.000 0.864 144 D CB -0.160 40.627 40.800 -0.022 0.000 0.928 144 D HN 0.343 nan 8.370 nan 0.000 0.469 145 Q N 0.042 119.840 119.800 -0.004 0.000 2.444 145 Q HA 0.024 4.373 4.340 0.015 0.000 0.206 145 Q C -0.048 175.957 176.000 0.008 0.000 0.948 145 Q CA 0.063 55.865 55.803 -0.001 0.000 0.946 145 Q CB -0.029 28.704 28.738 -0.008 0.000 1.027 145 Q HN 0.461 nan 8.270 nan 0.000 0.513 146 Q N 0.738 120.547 119.800 0.015 0.000 2.454 146 Q HA -0.158 4.192 4.340 0.015 0.000 0.341 146 Q C -2.275 173.738 176.000 0.022 0.000 1.437 146 Q CA 0.062 55.878 55.803 0.021 0.000 0.935 146 Q CB -1.244 27.506 28.738 0.019 0.000 1.164 146 Q HN 0.288 nan 8.270 nan 0.000 0.373 147 P HA 0.156 nan 4.420 nan 0.000 0.281 147 P C 0.385 177.706 177.300 0.034 0.000 1.249 147 P CA 0.252 63.369 63.100 0.028 0.000 0.810 147 P CB 1.141 32.858 31.700 0.029 0.000 1.008 148 A N 2.538 125.380 122.820 0.037 0.000 1.948 148 A HA -0.037 4.292 4.320 0.015 0.000 0.220 148 A C 0.905 178.516 177.584 0.044 0.000 1.177 148 A CA 2.088 54.148 52.037 0.037 0.000 0.636 148 A CB -0.988 18.034 19.000 0.037 0.000 0.815 148 A HN 0.814 nan 8.150 nan 0.000 0.449 149 S N -2.946 112.787 115.700 0.056 0.000 2.622 149 S HA 0.598 5.077 4.470 0.015 0.000 0.275 149 S C -1.162 173.479 174.600 0.067 0.000 1.112 149 S CA -0.776 57.462 58.200 0.062 0.000 0.837 149 S CB 0.419 63.663 63.200 0.074 0.000 1.082 149 S HN 0.396 nan 8.310 nan 0.000 0.456 150 I N 1.468 122.068 120.570 0.050 0.000 2.466 150 I HA 0.452 4.631 4.170 0.015 0.000 0.289 150 I C -0.726 175.399 176.117 0.014 0.000 1.026 150 I CA -0.501 60.813 61.300 0.024 0.000 1.078 150 I CB 2.479 40.483 38.000 0.006 0.000 1.249 150 I HN 0.730 nan 8.210 nan 0.000 0.429 151 T N 5.526 120.065 114.554 -0.026 0.000 2.821 151 T HA 0.349 4.708 4.350 0.015 0.000 0.307 151 T C -0.071 174.574 174.700 -0.092 0.000 1.034 151 T CA -0.393 61.682 62.100 -0.041 0.000 0.953 151 T CB 1.131 69.972 68.868 -0.043 0.000 0.968 151 T HN 0.145 nan 8.240 nan 0.000 0.462 152 V N 3.676 123.552 119.914 -0.063 0.000 2.530 152 V HA 0.581 4.710 4.120 0.015 0.000 0.282 152 V C 0.703 176.752 176.094 -0.075 0.000 1.048 152 V CA -0.231 62.025 62.300 -0.074 0.000 0.997 152 V CB 1.473 33.247 31.823 -0.081 0.000 0.987 152 V HN 0.884 nan 8.190 nan 0.000 0.477 153 T N 4.178 118.702 114.554 -0.051 0.000 2.909 153 T HA 0.607 4.966 4.350 0.015 0.000 0.299 153 T C -0.987 173.656 174.700 -0.095 0.000 1.073 153 T CA -0.562 61.511 62.100 -0.044 0.000 0.999 153 T CB 1.616 70.541 68.868 0.095 0.000 1.098 153 T HN 0.786 nan 8.240 nan 0.000 0.477 154 N N 0.933 119.389 118.700 -0.407 0.000 2.708 154 N HA 0.379 5.128 4.740 0.015 0.000 0.257 154 N C 0.613 175.364 175.510 -1.265 0.000 1.373 154 N CA -0.814 51.895 53.050 -0.568 0.000 0.843 154 N CB 1.753 40.084 38.487 -0.260 0.000 1.503 154 N HN 0.590 nan 8.380 nan 0.000 0.504 155 R N -0.571 119.315 120.500 -1.024 0.000 2.091 155 R HA -0.038 4.311 4.340 0.015 0.000 0.238 155 R C 0.032 176.127 176.300 -0.341 0.000 1.136 155 R CA 1.902 57.596 56.100 -0.675 0.000 0.959 155 R CB -0.460 29.861 30.300 0.035 0.000 0.856 155 R HN 0.706 nan 8.270 nan 0.000 0.437 156 T N -2.026 112.397 114.554 -0.219 0.000 2.753 156 T HA 0.122 4.481 4.350 0.015 0.000 0.297 156 T C 0.602 175.253 174.700 -0.082 0.000 0.981 156 T CA -0.753 61.292 62.100 -0.093 0.000 0.956 156 T CB 0.974 69.812 68.868 -0.049 0.000 0.936 156 T HN 0.232 nan 8.240 nan 0.000 0.463 157 F N 3.847 123.700 119.950 -0.162 0.000 2.085 157 F HA -0.183 4.353 4.527 0.015 0.000 0.299 157 F C 2.396 178.141 175.800 -0.092 0.000 1.096 157 F CA 2.210 60.133 58.000 -0.128 0.000 1.227 157 F CB -0.793 38.154 39.000 -0.087 0.000 0.983 157 F HN 0.731 nan 8.300 nan 0.000 0.482 158 A N 0.299 123.091 122.820 -0.045 0.000 1.903 158 A HA -0.313 4.016 4.320 0.015 0.000 0.219 158 A C 2.252 179.697 177.584 -0.231 0.000 1.191 158 A CA 2.378 54.333 52.037 -0.136 0.000 0.638 158 A CB -0.891 18.111 19.000 0.004 0.000 0.823 158 A HN 0.555 nan 8.150 nan 0.000 0.451 159 K N -0.563 119.729 120.400 -0.180 0.000 2.063 159 K HA -0.109 4.220 4.320 0.015 0.000 0.208 159 K C 2.333 178.808 176.600 -0.209 0.000 1.048 159 K CA 1.246 57.436 56.287 -0.161 0.000 0.928 159 K CB -0.364 32.061 32.500 -0.124 0.000 0.713 159 K HN 0.481 nan 8.250 nan 0.000 0.442 160 A N 1.428 124.074 122.820 -0.291 0.000 1.898 160 A HA -0.226 4.103 4.320 0.015 0.000 0.216 160 A C 2.099 179.480 177.584 -0.338 0.000 1.181 160 A CA 1.606 53.466 52.037 -0.296 0.000 0.620 160 A CB -0.433 18.373 19.000 -0.323 0.000 0.819 160 A HN 0.394 nan 8.150 nan 0.000 0.442 161 E N -0.543 119.335 120.200 -0.538 0.000 2.051 161 E HA -0.282 4.078 4.350 0.015 0.000 0.192 161 E C 2.223 178.690 176.600 -0.222 0.000 0.991 161 E CA 1.343 57.479 56.400 -0.440 0.000 0.799 161 E CB -0.205 29.141 29.700 -0.591 0.000 0.748 161 E HN 0.741 nan 8.360 nan 0.000 0.449 162 Q N 0.139 119.822 119.800 -0.195 0.000 2.112 162 Q HA -0.219 4.130 4.340 0.015 0.000 0.206 162 Q C 2.223 178.168 176.000 -0.091 0.000 0.987 162 Q CA 1.540 57.275 55.803 -0.114 0.000 0.858 162 Q CB -0.083 28.594 28.738 -0.102 0.000 0.905 162 Q HN 0.318 nan 8.270 nan 0.000 0.420 163 L N -0.051 121.107 121.223 -0.109 0.000 2.240 163 L HA 0.096 4.445 4.340 0.015 0.000 0.211 163 L C 2.008 178.841 176.870 -0.062 0.000 1.106 163 L CA 1.631 56.424 54.840 -0.079 0.000 0.793 163 L CB -0.510 41.497 42.059 -0.087 0.000 0.927 163 L HN 0.223 nan 8.230 nan 0.000 0.446 164 A N -0.852 121.918 122.820 -0.084 0.000 1.897 164 A HA -0.101 4.228 4.320 0.015 0.000 0.215 164 A C 2.075 179.646 177.584 -0.021 0.000 1.181 164 A CA 1.330 53.335 52.037 -0.054 0.000 0.620 164 A CB -0.388 18.567 19.000 -0.076 0.000 0.821 164 A HN 0.445 nan 8.150 nan 0.000 0.443 165 E N -0.293 119.889 120.200 -0.028 0.000 2.208 165 E HA -0.126 4.233 4.350 0.015 0.000 0.193 165 E C 1.870 178.477 176.600 0.013 0.000 0.988 165 E CA 0.701 57.096 56.400 -0.008 0.000 0.828 165 E CB -0.500 29.190 29.700 -0.016 0.000 0.763 165 E HN 0.494 nan 8.360 nan 0.000 0.478 166 L N 1.197 122.427 121.223 0.012 0.000 2.021 166 L HA -0.185 4.164 4.340 0.015 0.000 0.215 166 L C 2.092 179.025 176.870 0.106 0.000 1.074 166 L CA 1.918 56.781 54.840 0.039 0.000 0.760 166 L CB -0.326 41.743 42.059 0.017 0.000 0.889 166 L HN 0.116 nan 8.230 nan 0.000 0.433 167 V N -4.463 115.521 119.914 0.117 0.000 3.427 167 V HA 0.482 4.611 4.120 0.015 0.000 0.305 167 V C 2.137 178.335 176.094 0.174 0.000 1.412 167 V CA 0.309 62.761 62.300 0.253 0.000 1.086 167 V CB -0.892 31.038 31.823 0.179 0.000 0.964 167 V HN 0.329 nan 8.190 nan 0.000 0.439 168 A N 1.485 124.346 122.820 0.068 0.000 2.009 168 A HA -0.156 4.173 4.320 0.015 0.000 0.222 168 A C 2.374 179.949 177.584 -0.015 0.000 1.175 168 A CA 2.642 54.694 52.037 0.024 0.000 0.651 168 A CB -0.767 18.235 19.000 0.004 0.000 0.815 168 A HN 1.198 nan 8.150 nan 0.000 0.459 169 A N -2.040 120.727 122.820 -0.089 0.000 2.066 169 A HA 0.086 4.415 4.320 0.015 0.000 0.218 169 A C 1.051 178.445 177.584 -0.317 0.000 1.157 169 A CA 0.757 52.647 52.037 -0.246 0.000 0.670 169 A CB -0.474 18.289 19.000 -0.396 0.000 0.804 169 A HN 0.566 nan 8.150 nan 0.000 0.453 170 Y N 0.432 120.732 120.300 -0.001 0.000 2.883 170 Y HA 0.465 5.025 4.550 0.015 0.000 0.385 170 Y C 1.178 177.078 175.900 -0.000 0.000 1.067 170 Y CA 0.192 58.292 58.100 -0.001 0.000 1.682 170 Y CB -0.316 38.143 38.460 -0.002 0.000 1.606 170 Y HN 0.466 nan 8.280 nan 0.000 0.508 171 G N 0.424 109.274 108.800 0.083 0.000 2.479 171 G HA2 -0.123 3.846 3.960 0.015 0.000 0.686 171 G HA3 -0.123 3.846 3.960 0.015 0.000 0.686 171 G C -1.275 173.652 174.900 0.045 0.000 1.295 171 G CA -1.286 43.851 45.100 0.062 0.000 0.922 171 G HN 0.165 nan 8.290 nan 0.000 0.582 172 E N -0.429 119.793 120.200 0.038 0.000 2.003 172 E HA 0.501 4.860 4.350 0.015 0.000 0.279 172 E C -0.064 176.559 176.600 0.038 0.000 1.132 172 E CA -0.240 56.180 56.400 0.034 0.000 0.888 172 E CB 0.699 30.419 29.700 0.033 0.000 1.056 172 E HN 0.821 nan 8.360 nan 0.000 0.399 173 V N 6.186 126.121 119.914 0.035 0.000 2.376 173 V HA 0.334 4.464 4.120 0.015 0.000 0.287 173 V C 0.173 176.283 176.094 0.026 0.000 1.015 173 V CA -0.839 61.478 62.300 0.029 0.000 0.834 173 V CB 1.358 33.195 31.823 0.024 0.000 1.001 173 V HN 0.575 nan 8.190 nan 0.000 0.428 174 K N 2.732 123.154 120.400 0.037 0.000 2.148 174 K HA 0.919 5.248 4.320 0.015 0.000 0.239 174 K C -0.292 176.325 176.600 0.027 0.000 1.018 174 K CA -0.565 55.752 56.287 0.050 0.000 0.923 174 K CB 1.695 34.244 32.500 0.081 0.000 1.117 174 K HN 0.760 nan 8.250 nan 0.000 0.477 175 A N 1.287 124.138 122.820 0.052 0.000 2.488 175 A HA 0.393 4.723 4.320 0.015 0.000 0.295 175 A C -1.520 176.173 177.584 0.182 0.000 1.045 175 A CA -0.675 51.359 52.037 -0.005 0.000 0.703 175 A CB 1.409 20.294 19.000 -0.193 0.000 1.271 175 A HN 0.616 nan 8.150 nan 0.000 0.400 176 Q N 0.383 120.284 119.800 0.169 0.000 2.418 176 Q HA 0.672 5.021 4.340 0.015 0.000 0.282 176 Q C -0.414 175.736 176.000 0.250 0.000 1.044 176 Q CA -0.873 55.130 55.803 0.333 0.000 0.813 176 Q CB 2.610 31.477 28.738 0.216 0.000 1.428 176 Q HN 1.152 nan 8.270 nan 0.000 0.402 177 A N 0.710 123.710 122.820 0.299 0.000 2.304 177 A HA 0.413 4.742 4.320 0.015 0.000 0.271 177 A C 0.158 177.800 177.584 0.097 0.000 1.091 177 A CA -0.198 51.891 52.037 0.087 0.000 0.812 177 A CB 0.002 19.055 19.000 0.088 0.000 1.056 177 A HN 0.688 nan 8.150 nan 0.000 0.489 178 F N 0.728 120.734 119.950 0.093 0.000 2.043 178 F HA -0.267 4.270 4.527 0.018 0.000 0.297 178 F C 2.507 178.349 175.800 0.070 0.000 1.118 178 F CA 2.261 60.307 58.000 0.076 0.000 1.202 178 F CB -1.057 37.984 39.000 0.067 0.000 0.965 178 F HN 0.822 nan 8.300 nan 0.000 0.482 179 E N 0.200 120.549 120.200 0.249 0.000 2.233 179 E HA -0.293 4.066 4.350 0.015 0.000 0.199 179 E C 1.710 178.372 176.600 0.104 0.000 1.004 179 E CA 1.778 58.265 56.400 0.144 0.000 0.819 179 E CB -0.820 28.937 29.700 0.095 0.000 0.738 179 E HN 0.607 nan 8.360 nan 0.000 0.478 180 Q N 0.409 120.270 119.800 0.101 0.000 2.424 180 Q HA 0.180 4.529 4.340 0.015 0.000 0.204 180 Q C 0.346 176.408 176.000 0.103 0.000 0.933 180 Q CA -0.124 55.724 55.803 0.074 0.000 0.929 180 Q CB 0.209 28.971 28.738 0.041 0.000 1.037 180 Q HN 0.326 nan 8.270 nan 0.000 0.511 181 L N 2.866 124.177 121.223 0.147 0.000 2.499 181 L HA -0.007 4.343 4.340 0.015 0.000 0.273 181 L C 0.796 177.734 176.870 0.113 0.000 1.195 181 L CA 0.407 55.352 54.840 0.174 0.000 0.882 181 L CB 0.215 42.402 42.059 0.214 0.000 1.133 181 L HN 0.105 nan 8.230 nan 0.000 0.483 182 K N 3.960 124.409 120.400 0.083 0.000 3.099 182 K HA 0.246 4.575 4.320 0.015 0.000 0.197 182 K C -0.736 175.844 176.600 -0.034 0.000 1.114 182 K CA -0.415 55.887 56.287 0.024 0.000 1.024 182 K CB 0.635 33.147 32.500 0.020 0.000 0.711 182 K HN 0.805 nan 8.250 nan 0.000 0.432 183 Q N -0.971 118.779 119.800 -0.083 0.000 2.687 183 Q HA 0.438 4.787 4.340 0.015 0.000 0.295 183 Q C -1.349 174.467 176.000 -0.307 0.000 0.920 183 Q CA -0.946 54.735 55.803 -0.203 0.000 0.766 183 Q CB 0.672 29.238 28.738 -0.286 0.000 1.467 183 Q HN 0.115 nan 8.270 nan 0.000 0.415 184 S N -0.100 115.420 115.700 -0.299 0.000 2.578 184 S HA 0.673 5.152 4.470 0.015 0.000 0.283 184 S C -1.061 173.302 174.600 -0.396 0.000 1.195 184 S CA -0.459 57.603 58.200 -0.230 0.000 1.050 184 S CB 0.370 63.514 63.200 -0.093 0.000 1.012 184 S HN 0.469 nan 8.310 nan 0.000 0.511 185 Y N 0.438 120.710 120.300 -0.048 0.000 2.446 185 Y HA 0.360 4.919 4.550 0.014 0.000 0.338 185 Y C 1.043 176.949 175.900 0.010 0.000 1.055 185 Y CA -0.971 57.120 58.100 -0.015 0.000 1.101 185 Y CB 1.181 39.630 38.460 -0.018 0.000 1.221 185 Y HN 0.579 nan 8.280 nan 0.000 0.460 186 D N 0.760 121.255 120.400 0.159 0.000 2.117 186 D HA -0.051 4.598 4.640 0.015 0.000 0.197 186 D C -0.193 176.188 176.300 0.135 0.000 0.987 186 D CA 1.498 55.565 54.000 0.113 0.000 0.829 186 D CB 0.196 41.047 40.800 0.084 0.000 0.961 186 D HN 0.128 nan 8.370 nan 0.000 0.460 187 V N 1.260 121.264 119.914 0.151 0.000 2.531 187 V HA 0.311 4.440 4.120 0.015 0.000 0.301 187 V C -0.608 175.565 176.094 0.131 0.000 1.034 187 V CA -0.778 61.606 62.300 0.139 0.000 0.865 187 V CB 2.195 34.077 31.823 0.097 0.000 0.995 187 V HN -0.157 nan 8.190 nan 0.000 0.424 188 I N 5.946 126.618 120.570 0.171 0.000 2.389 188 I HA 0.518 4.697 4.170 0.015 0.000 0.288 188 I C -0.267 175.981 176.117 0.219 0.000 0.999 188 I CA -0.143 61.252 61.300 0.159 0.000 1.129 188 I CB 1.558 39.689 38.000 0.219 0.000 1.288 188 I HN 0.397 nan 8.210 nan 0.000 0.444 189 I N 5.294 125.936 120.570 0.120 0.000 2.406 189 I HA 0.350 4.529 4.170 0.015 0.000 0.290 189 I C -0.281 175.836 176.117 0.000 0.000 0.999 189 I CA -0.704 60.663 61.300 0.113 0.000 1.124 189 I CB 1.676 39.703 38.000 0.045 0.000 1.289 189 I HN 0.468 nan 8.210 nan 0.000 0.441 190 N N 3.826 122.465 118.700 -0.101 0.000 2.485 190 N HA 0.143 4.892 4.740 0.015 0.000 0.243 190 N C 0.440 175.872 175.510 -0.130 0.000 0.987 190 N CA -0.349 52.502 53.050 -0.333 0.000 0.940 190 N CB 1.058 38.962 38.487 -0.972 0.000 1.122 190 N HN 0.581 nan 8.380 nan 0.000 0.509 191 S N 0.721 116.377 115.700 -0.074 0.000 2.597 191 S HA 0.083 4.563 4.470 0.015 0.000 0.224 191 S C 0.732 175.317 174.600 -0.026 0.000 0.955 191 S CA -0.307 57.880 58.200 -0.022 0.000 0.933 191 S CB -0.622 62.571 63.200 -0.012 0.000 0.788 191 S HN 0.578 nan 8.310 nan 0.000 0.488 192 T N -1.593 112.929 114.554 -0.053 0.000 2.910 192 T HA 0.547 4.906 4.350 0.015 0.000 0.279 192 T C 0.394 175.074 174.700 -0.034 0.000 0.989 192 T CA -0.659 61.421 62.100 -0.033 0.000 0.968 192 T CB 1.364 70.219 68.868 -0.021 0.000 1.135 192 T HN -0.031 nan 8.240 nan 0.000 0.562 193 S N -0.041 115.645 115.700 -0.023 0.000 2.573 193 S HA 0.419 4.899 4.470 0.015 0.000 0.244 193 S C 1.870 176.460 174.600 -0.017 0.000 0.984 193 S CA -0.146 58.040 58.200 -0.024 0.000 1.001 193 S CB -0.523 62.663 63.200 -0.024 0.000 0.788 193 S HN 0.834 nan 8.310 nan 0.000 0.456 194 A N 1.742 124.555 122.820 -0.012 0.000 1.908 194 A HA -0.086 4.243 4.320 0.015 0.000 0.218 194 A C 2.217 179.812 177.584 0.018 0.000 1.181 194 A CA 1.843 53.882 52.037 0.002 0.000 0.627 194 A CB -0.842 18.163 19.000 0.009 0.000 0.818 194 A HN 0.475 nan 8.150 nan 0.000 0.445 195 S N -0.134 115.588 115.700 0.036 0.000 2.419 195 S HA -0.086 4.393 4.470 0.015 0.000 0.235 195 S C 1.698 176.309 174.600 0.018 0.000 1.019 195 S CA 1.356 59.592 58.200 0.059 0.000 0.982 195 S CB -0.425 62.830 63.200 0.092 0.000 0.789 195 S HN 0.523 nan 8.310 nan 0.000 0.490 196 L N 0.842 122.059 121.223 -0.010 0.000 2.072 196 L HA -0.032 4.317 4.340 0.015 0.000 0.205 196 L C 1.142 178.003 176.870 -0.016 0.000 1.079 196 L CA 0.918 55.742 54.840 -0.027 0.000 0.752 196 L CB -0.469 41.564 42.059 -0.045 0.000 0.906 196 L HN 0.137 nan 8.230 nan 0.000 0.436 197 D N 0.312 120.705 120.400 -0.011 0.000 2.319 197 D HA 0.118 4.767 4.640 0.015 0.000 0.230 197 D C 1.446 177.741 176.300 -0.008 0.000 1.094 197 D CA 0.670 54.663 54.000 -0.010 0.000 0.856 197 D CB 0.185 40.979 40.800 -0.012 0.000 0.915 197 D HN 0.311 nan 8.370 nan 0.000 0.517 198 G N 1.489 110.289 108.800 -0.001 0.000 2.233 198 G HA2 -0.322 3.648 3.960 0.015 0.000 0.270 198 G HA3 -0.322 3.648 3.960 0.015 0.000 0.270 198 G C 0.166 175.059 174.900 -0.011 0.000 1.011 198 G CA 0.860 45.961 45.100 0.002 0.000 0.762 198 G HN 0.524 nan 8.290 nan 0.000 0.511 199 E N -0.922 119.270 120.200 -0.014 0.000 2.299 199 E HA 0.854 5.213 4.350 0.015 0.000 0.260 199 E C -0.169 176.403 176.600 -0.046 0.000 0.944 199 E CA -1.344 55.032 56.400 -0.040 0.000 0.815 199 E CB 1.768 31.445 29.700 -0.038 0.000 1.252 199 E HN 0.267 nan 8.360 nan 0.000 0.418 200 L N 0.218 121.371 121.223 -0.117 0.000 2.327 200 L HA 0.549 4.898 4.340 0.015 0.000 0.258 200 L C -2.308 174.431 176.870 -0.218 0.000 1.024 200 L CA -2.312 52.425 54.840 -0.171 0.000 0.825 200 L CB 2.067 43.870 42.059 -0.427 0.000 1.386 200 L HN 0.599 nan 8.230 nan 0.000 0.417 201 P HA 0.248 nan 4.420 nan 0.000 0.285 201 P C -0.782 176.223 177.300 -0.493 0.000 1.259 201 P CA -0.440 62.425 63.100 -0.392 0.000 0.794 201 P CB 1.551 32.915 31.700 -0.559 0.000 0.940 202 A N 4.977 127.576 122.820 -0.368 0.000 2.897 202 A HA 0.291 4.620 4.320 0.015 0.000 0.287 202 A C 0.406 177.858 177.584 -0.220 0.000 1.748 202 A CA -0.113 51.790 52.037 -0.224 0.000 1.397 202 A CB -1.377 17.589 19.000 -0.057 0.000 1.049 202 A HN 0.518 nan 8.150 nan 0.000 0.592 203 I N 0.668 121.122 120.570 -0.194 0.000 2.646 203 I HA 0.218 4.398 4.170 0.015 0.000 0.299 203 I C -0.328 175.875 176.117 0.143 0.000 1.036 203 I CA -1.078 60.207 61.300 -0.025 0.000 1.074 203 I CB 1.938 39.923 38.000 -0.026 0.000 1.258 203 I HN 0.360 nan 8.210 nan 0.000 0.430 204 D N 7.466 127.933 120.400 0.112 0.000 2.417 204 D HA 0.065 4.715 4.640 0.015 0.000 0.250 204 D C -1.563 174.768 176.300 0.052 0.000 1.166 204 D CA -1.796 52.259 54.000 0.092 0.000 0.881 204 D CB 1.267 42.104 40.800 0.062 0.000 1.164 204 D HN 0.229 nan 8.370 nan 0.000 0.467 205 P HA -0.132 nan 4.420 nan 0.000 0.236 205 P C 1.446 178.640 177.300 -0.177 0.000 1.172 205 P CA 0.142 63.109 63.100 -0.222 0.000 0.759 205 P CB 0.191 31.446 31.700 -0.741 0.000 0.843 206 V N 1.434 121.291 119.914 -0.096 0.000 2.568 206 V HA -0.220 3.909 4.120 0.015 0.000 0.253 206 V C 2.278 178.305 176.094 -0.112 0.000 1.072 206 V CA 1.376 63.638 62.300 -0.065 0.000 1.084 206 V CB -1.126 30.680 31.823 -0.028 0.000 0.676 206 V HN 0.116 nan 8.190 nan 0.000 0.469 207 I N -2.699 117.743 120.570 -0.213 0.000 2.530 207 I HA -0.078 4.101 4.170 0.015 0.000 0.257 207 I C 0.532 176.438 176.117 -0.352 0.000 1.179 207 I CA 0.936 62.091 61.300 -0.241 0.000 1.440 207 I CB -0.604 37.194 38.000 -0.337 0.000 1.087 207 I HN 0.192 nan 8.210 nan 0.000 0.440 208 F N 2.193 122.078 119.950 -0.109 0.000 2.421 208 F HA 0.542 5.083 4.527 0.024 0.000 0.337 208 F C 0.719 176.471 175.800 -0.079 0.000 1.105 208 F CA -0.710 57.219 58.000 -0.118 0.000 1.049 208 F CB 1.406 40.266 39.000 -0.232 0.000 1.139 208 F HN 0.055 nan 8.300 nan 0.000 0.479 209 S N -0.405 115.375 115.700 0.133 0.000 2.709 209 S HA 0.398 4.877 4.470 0.015 0.000 0.302 209 S C 0.709 175.340 174.600 0.053 0.000 1.127 209 S CA -0.094 58.143 58.200 0.061 0.000 0.905 209 S CB 1.250 64.465 63.200 0.024 0.000 1.151 209 S HN 0.608 nan 8.310 nan 0.000 0.510 210 S N 0.420 116.134 115.700 0.024 0.000 2.442 210 S HA -0.052 4.427 4.470 0.015 0.000 0.236 210 S C 1.352 175.961 174.600 0.015 0.000 1.007 210 S CA 0.270 58.475 58.200 0.008 0.000 0.965 210 S CB -0.464 62.736 63.200 -0.001 0.000 0.773 210 S HN 0.642 nan 8.310 nan 0.000 0.504 211 R N 1.498 122.014 120.500 0.026 0.000 2.300 211 R HA 0.356 4.705 4.340 0.015 0.000 0.199 211 R C 0.281 176.613 176.300 0.053 0.000 0.920 211 R CA 0.041 56.160 56.100 0.032 0.000 1.046 211 R CB -0.668 29.647 30.300 0.025 0.000 0.984 211 R HN 0.361 nan 8.270 nan 0.000 0.493 212 S N 0.843 116.588 115.700 0.074 0.000 2.562 212 S HA 0.155 4.634 4.470 0.015 0.000 0.281 212 S C 0.195 174.867 174.600 0.121 0.000 1.333 212 S CA -0.222 58.049 58.200 0.117 0.000 1.052 212 S CB 1.573 64.882 63.200 0.183 0.000 0.884 212 S HN -0.136 nan 8.310 nan 0.000 0.506 213 V N 2.850 122.850 119.914 0.142 0.000 2.384 213 V HA 0.336 4.465 4.120 0.015 0.000 0.287 213 V C 0.035 176.259 176.094 0.215 0.000 1.020 213 V CA -0.777 61.614 62.300 0.152 0.000 0.850 213 V CB 1.206 33.113 31.823 0.139 0.000 0.987 213 V HN 1.042 nan 8.190 nan 0.000 0.436 214 C N 6.507 125.947 119.300 0.233 0.000 2.329 214 C HA 0.726 5.195 4.460 0.015 0.000 0.329 214 C C -0.839 174.358 174.990 0.345 0.000 1.275 214 C CA -0.587 58.630 59.018 0.332 0.000 1.726 214 C CB 0.283 28.209 27.740 0.310 0.000 2.291 214 C HN 0.857 nan 8.230 nan 0.000 0.514 215 Y N 4.255 124.705 120.300 0.249 0.000 2.338 215 Y HA 0.506 5.068 4.550 0.020 0.000 0.333 215 Y C -0.540 175.453 175.900 0.155 0.000 0.968 215 Y CA -0.233 57.975 58.100 0.181 0.000 1.123 215 Y CB 0.958 39.487 38.460 0.115 0.000 1.165 215 Y HN 0.780 nan 8.280 nan 0.000 0.452 216 D N 5.285 125.653 120.400 -0.054 0.000 2.308 216 D HA 0.251 4.900 4.640 0.015 0.000 0.242 216 D C 0.507 176.806 176.300 -0.001 0.000 1.059 216 D CA -0.336 53.674 54.000 0.016 0.000 0.830 216 D CB 1.510 42.376 40.800 0.110 0.000 1.161 216 D HN 0.768 nan 8.370 nan 0.000 0.494 217 M N 1.842 121.518 119.600 0.127 0.000 2.279 217 M HA -0.054 4.435 4.480 0.015 0.000 0.264 217 M C 0.774 177.172 176.300 0.164 0.000 1.062 217 M CA 0.876 56.295 55.300 0.199 0.000 1.099 217 M CB -0.047 32.652 32.600 0.164 0.000 1.394 217 M HN 0.340 nan 8.290 nan 0.000 0.426 218 M N -0.063 119.581 119.600 0.072 0.000 2.163 218 M HA 0.269 4.758 4.480 0.015 0.000 0.305 218 M C -0.297 176.055 176.300 0.087 0.000 1.166 218 M CA -0.106 55.192 55.300 -0.004 0.000 1.132 218 M CB 0.055 32.623 32.600 -0.053 0.000 1.413 218 M HN 0.140 nan 8.290 nan 0.000 0.478 219 Y N -2.470 117.834 120.300 0.007 0.000 2.725 219 Y HA 0.845 5.402 4.550 0.012 0.000 0.333 219 Y C -0.323 175.575 175.900 -0.004 0.000 1.242 219 Y CA -0.927 57.167 58.100 -0.010 0.000 1.059 219 Y CB 1.046 39.493 38.460 -0.022 0.000 1.306 219 Y HN 0.914 nan 8.280 nan 0.000 0.454 220 G N 0.599 109.523 108.800 0.208 0.000 2.327 220 G HA2 0.325 4.295 3.960 0.015 0.000 0.291 220 G HA3 0.325 4.295 3.960 0.015 0.000 0.291 220 G C -2.009 172.922 174.900 0.053 0.000 1.290 220 G CA -1.178 43.985 45.100 0.105 0.000 0.857 220 G HN 0.681 nan 8.290 nan 0.000 0.520 221 K N 0.937 121.349 120.400 0.020 0.000 2.436 221 K HA 0.526 4.856 4.320 0.015 0.000 0.282 221 K C 1.214 177.792 176.600 -0.037 0.000 1.044 221 K CA 2.014 58.293 56.287 -0.013 0.000 1.028 221 K CB 0.072 32.566 32.500 -0.009 0.000 0.919 221 K HN 2.372 nan 8.250 nan 0.000 0.474 222 G N 3.158 111.896 108.800 -0.103 0.000 2.547 222 G HA2 -0.309 3.660 3.960 0.015 0.000 0.271 222 G HA3 -0.309 3.660 3.960 0.015 0.000 0.271 222 G C -0.980 173.771 174.900 -0.248 0.000 1.209 222 G CA 0.250 45.238 45.100 -0.187 0.000 0.959 222 G HN 0.559 nan 8.290 nan 0.000 0.563 223 Y N 1.763 122.074 120.300 0.018 0.000 2.361 223 Y HA 0.560 5.103 4.550 -0.011 0.000 0.332 223 Y C 1.413 177.338 175.900 0.041 0.000 1.101 223 Y CA 0.102 58.217 58.100 0.026 0.000 1.137 223 Y CB 1.606 40.073 38.460 0.012 0.000 1.207 223 Y HN 0.857 nan 8.280 nan 0.000 0.463 224 T N -1.849 112.848 114.554 0.238 0.000 2.860 224 T HA 0.143 4.502 4.350 0.015 0.000 0.299 224 T C 1.231 176.048 174.700 0.194 0.000 1.045 224 T CA -0.704 61.504 62.100 0.179 0.000 1.071 224 T CB 0.849 69.826 68.868 0.182 0.000 0.985 224 T HN 0.451 nan 8.240 nan 0.000 0.537 225 V N 1.213 121.221 119.914 0.158 0.000 2.324 225 V HA -0.135 3.994 4.120 0.015 0.000 0.250 225 V C 2.029 178.254 176.094 0.217 0.000 1.060 225 V CA 2.196 64.583 62.300 0.144 0.000 1.042 225 V CB -1.266 30.615 31.823 0.097 0.000 0.650 225 V HN 0.895 nan 8.190 nan 0.000 0.450 226 F N 1.578 121.618 119.950 0.150 0.000 2.102 226 F HA -0.158 4.378 4.527 0.016 0.000 0.298 226 F C 2.355 178.304 175.800 0.249 0.000 1.105 226 F CA 1.940 60.097 58.000 0.262 0.000 1.239 226 F CB -0.300 38.837 39.000 0.229 0.000 0.991 226 F HN 0.175 nan 8.300 nan 0.000 0.474 227 N N 0.401 119.259 118.700 0.263 0.000 2.188 227 N HA -0.167 4.582 4.740 0.015 0.000 0.184 227 N C 1.784 177.202 175.510 -0.154 0.000 1.018 227 N CA 1.417 54.505 53.050 0.062 0.000 0.858 227 N CB -0.548 38.072 38.487 0.221 0.000 0.989 227 N HN 0.517 nan 8.380 nan 0.000 0.426 228 Q N -0.796 118.974 119.800 -0.049 0.000 2.084 228 Q HA -0.167 4.182 4.340 0.015 0.000 0.202 228 Q C 1.836 177.763 176.000 -0.122 0.000 0.978 228 Q CA 1.217 56.948 55.803 -0.120 0.000 0.844 228 Q CB -0.260 28.478 28.738 0.001 0.000 0.898 228 Q HN 0.474 nan 8.270 nan 0.000 0.426 229 W N 1.359 122.503 121.300 -0.260 0.000 2.335 229 W HA -0.212 4.453 4.660 0.008 0.000 0.311 229 W C 2.230 178.470 176.519 -0.466 0.000 1.213 229 W CA 1.895 59.080 57.345 -0.268 0.000 1.274 229 W CB -0.589 28.737 29.460 -0.224 0.000 1.148 229 W HN 0.099 nan 8.180 nan 0.000 0.498 230 A N 0.773 123.024 122.820 -0.948 0.000 1.877 230 A HA -0.201 4.128 4.320 0.015 0.000 0.216 230 A C 2.070 179.083 177.584 -0.952 0.000 1.186 230 A CA 2.011 53.059 52.037 -1.648 0.000 0.620 230 A CB -0.843 17.456 19.000 -1.168 0.000 0.822 230 A HN 0.405 nan 8.150 nan 0.000 0.443 231 R N -0.584 119.557 120.500 -0.598 0.000 2.105 231 R HA -0.162 4.187 4.340 0.015 0.000 0.239 231 R C 2.354 178.422 176.300 -0.387 0.000 1.135 231 R CA 1.707 57.537 56.100 -0.450 0.000 0.967 231 R CB -0.332 29.687 30.300 -0.469 0.000 0.861 231 R HN 0.687 nan 8.270 nan 0.000 0.442 232 Q N -0.586 118.978 119.800 -0.394 0.000 2.364 232 Q HA -0.106 4.244 4.340 0.015 0.000 0.209 232 Q C 0.675 176.332 176.000 -0.572 0.000 0.977 232 Q CA 0.835 56.394 55.803 -0.406 0.000 0.885 232 Q CB 0.203 28.730 28.738 -0.351 0.000 0.941 232 Q HN 0.543 nan 8.270 nan 0.000 0.464 233 H N -1.415 117.402 119.070 -0.422 0.000 2.487 233 H HA 0.213 4.781 4.556 0.019 0.000 0.290 233 H C 0.857 176.030 175.328 -0.257 0.000 1.081 233 H CA 0.530 56.378 56.048 -0.333 0.000 1.116 233 H CB 0.877 30.411 29.762 -0.380 0.000 1.560 233 H HN 0.398 nan 8.280 nan 0.000 0.548 234 G N 1.761 110.443 108.800 -0.195 0.000 2.148 234 G HA2 -0.339 3.631 3.960 0.015 0.000 0.254 234 G HA3 -0.339 3.631 3.960 0.015 0.000 0.254 234 G C 0.835 175.667 174.900 -0.113 0.000 0.981 234 G CA 0.247 45.267 45.100 -0.133 0.000 0.670 234 G HN 0.627 nan 8.290 nan 0.000 0.528 235 C N -0.782 118.414 119.300 -0.174 0.000 2.679 235 C HA 0.731 5.200 4.460 0.015 0.000 0.417 235 C C 2.158 177.106 174.990 -0.070 0.000 1.302 235 C CA 0.214 59.180 59.018 -0.087 0.000 1.973 235 C CB 0.654 28.329 27.740 -0.108 0.000 2.715 235 C HN 1.533 nan 8.230 nan 0.000 0.628 236 A N 1.949 124.761 122.820 -0.013 0.000 1.897 236 A HA 0.033 4.362 4.320 0.015 0.000 0.215 236 A C 1.223 178.811 177.584 0.006 0.000 1.181 236 A CA 1.477 53.512 52.037 -0.004 0.000 0.620 236 A CB -0.310 18.700 19.000 0.017 0.000 0.821 236 A HN 0.974 nan 8.150 nan 0.000 0.443 237 Q N -1.072 118.747 119.800 0.031 0.000 2.274 237 Q HA 0.586 4.935 4.340 0.015 0.000 0.268 237 Q C -1.559 174.488 176.000 0.080 0.000 1.015 237 Q CA -0.523 55.315 55.803 0.058 0.000 0.775 237 Q CB 1.867 30.651 28.738 0.077 0.000 1.256 237 Q HN 0.363 nan 8.270 nan 0.000 0.442 238 A N 5.681 128.556 122.820 0.091 0.000 2.258 238 A HA 0.677 5.006 4.320 0.015 0.000 0.316 238 A C -0.797 176.891 177.584 0.174 0.000 1.279 238 A CA -0.509 51.603 52.037 0.125 0.000 0.876 238 A CB 0.351 19.379 19.000 0.047 0.000 1.170 238 A HN 0.760 nan 8.150 nan 0.000 0.520 239 I N 2.282 122.903 120.570 0.085 0.000 2.603 239 I HA 0.387 4.566 4.170 0.015 0.000 0.300 239 I C -0.494 175.443 176.117 -0.300 0.000 1.017 239 I CA -0.869 60.392 61.300 -0.065 0.000 1.098 239 I CB 2.248 40.228 38.000 -0.033 0.000 1.279 239 I HN 0.812 nan 8.210 nan 0.000 0.437 240 D N 3.098 123.330 120.400 -0.280 0.000 2.494 240 D HA 0.279 4.928 4.640 0.015 0.000 0.259 240 D C 0.971 177.046 176.300 -0.376 0.000 1.109 240 D CA -0.740 53.111 54.000 -0.249 0.000 1.040 240 D CB 1.097 41.891 40.800 -0.010 0.000 1.175 240 D HN 0.582 nan 8.370 nan 0.000 0.584 241 G N -0.787 107.973 108.800 -0.067 0.000 2.744 241 G HA2 -0.080 3.889 3.960 0.015 0.000 0.211 241 G HA3 -0.080 3.889 3.960 0.015 0.000 0.211 241 G C 1.219 176.129 174.900 0.018 0.000 1.143 241 G CA 0.215 45.388 45.100 0.122 0.000 0.788 241 G HN 0.368 nan 8.290 nan 0.000 0.534 242 L N 1.744 122.823 121.223 -0.241 0.000 2.021 242 L HA -0.039 4.310 4.340 0.015 0.000 0.215 242 L C 2.693 179.446 176.870 -0.195 0.000 1.074 242 L CA 2.424 56.954 54.840 -0.516 0.000 0.760 242 L CB -0.838 40.956 42.059 -0.442 0.000 0.889 242 L HN 0.154 nan 8.230 nan 0.000 0.433 243 G N -1.219 107.551 108.800 -0.049 0.000 2.448 243 G HA2 -0.317 3.652 3.960 0.015 0.000 0.219 243 G HA3 -0.317 3.652 3.960 0.015 0.000 0.219 243 G C 1.627 176.576 174.900 0.082 0.000 1.127 243 G CA 0.889 46.010 45.100 0.035 0.000 0.766 243 G HN 0.499 nan 8.290 nan 0.000 0.552 244 M N -0.284 119.407 119.600 0.152 0.000 2.132 244 M HA 0.066 4.555 4.480 0.015 0.000 0.263 244 M C 2.330 178.680 176.300 0.082 0.000 1.065 244 M CA 1.125 56.510 55.300 0.142 0.000 1.122 244 M CB -0.107 32.629 32.600 0.227 0.000 1.365 244 M HN 0.219 nan 8.290 nan 0.000 0.411 245 L N 0.332 121.585 121.223 0.050 0.000 1.989 245 L HA -0.157 4.192 4.340 0.015 0.000 0.211 245 L C 2.095 178.984 176.870 0.031 0.000 1.071 245 L CA 1.804 56.667 54.840 0.038 0.000 0.749 245 L CB -0.822 41.211 42.059 -0.044 0.000 0.890 245 L HN 0.199 nan 8.230 nan 0.000 0.431 246 V N -0.004 119.910 119.914 0.001 0.000 2.358 246 V HA -0.158 3.971 4.120 0.015 0.000 0.246 246 V C 2.621 178.760 176.094 0.075 0.000 1.047 246 V CA 1.617 63.933 62.300 0.028 0.000 1.035 246 V CB -1.642 30.185 31.823 0.007 0.000 0.658 246 V HN 0.636 nan 8.190 nan 0.000 0.452 247 G N 0.814 109.641 108.800 0.044 0.000 2.446 247 G HA2 -0.338 3.631 3.960 0.015 0.000 0.217 247 G HA3 -0.338 3.631 3.960 0.015 0.000 0.217 247 G C 1.478 176.387 174.900 0.015 0.000 1.168 247 G CA 1.199 46.312 45.100 0.021 0.000 0.771 247 G HN 0.669 nan 8.290 nan 0.000 0.551 248 Q N 0.807 120.631 119.800 0.039 0.000 2.119 248 Q HA 0.297 4.646 4.340 0.015 0.000 0.201 248 Q C 2.394 178.432 176.000 0.063 0.000 0.972 248 Q CA 1.931 57.759 55.803 0.042 0.000 0.847 248 Q CB -0.820 27.957 28.738 0.065 0.000 0.903 248 Q HN 0.347 nan 8.270 nan 0.000 0.433 249 A N 1.265 124.150 122.820 0.108 0.000 1.902 249 A HA 0.052 4.381 4.320 0.015 0.000 0.217 249 A C 2.441 180.096 177.584 0.120 0.000 1.181 249 A CA 1.980 54.123 52.037 0.178 0.000 0.623 249 A CB -1.230 17.813 19.000 0.072 0.000 0.818 249 A HN 0.603 nan 8.150 nan 0.000 0.443 250 A N -0.550 122.257 122.820 -0.022 0.000 1.933 250 A HA -0.123 4.206 4.320 0.015 0.000 0.218 250 A C 1.942 179.417 177.584 -0.182 0.000 1.175 250 A CA 1.625 53.452 52.037 -0.351 0.000 0.628 250 A CB -0.365 18.419 19.000 -0.360 0.000 0.814 250 A HN 0.468 nan 8.150 nan 0.000 0.444 251 E N 0.230 120.368 120.200 -0.102 0.000 2.072 251 E HA -0.087 4.272 4.350 0.015 0.000 0.191 251 E C 2.325 178.832 176.600 -0.155 0.000 0.985 251 E CA 1.313 57.651 56.400 -0.102 0.000 0.801 251 E CB -0.466 29.188 29.700 -0.077 0.000 0.750 251 E HN 0.556 nan 8.360 nan 0.000 0.452 252 S N 0.818 116.403 115.700 -0.192 0.000 2.383 252 S HA -0.114 4.365 4.470 0.015 0.000 0.227 252 S C 1.678 175.869 174.600 -0.681 0.000 1.026 252 S CA 0.737 58.622 58.200 -0.526 0.000 0.981 252 S CB -0.354 62.527 63.200 -0.531 0.000 0.818 252 S HN 0.251 nan 8.310 nan 0.000 0.472 253 F N 1.948 121.718 119.950 -0.301 0.000 2.134 253 F HA -0.074 4.463 4.527 0.016 0.000 0.299 253 F C 2.295 178.038 175.800 -0.095 0.000 1.097 253 F CA 1.538 59.512 58.000 -0.043 0.000 1.264 253 F CB -0.310 38.651 39.000 -0.064 0.000 1.001 253 F HN 0.128 nan 8.300 nan 0.000 0.479 254 M N -0.420 119.223 119.600 0.072 0.000 2.086 254 M HA -0.185 4.304 4.480 0.015 0.000 0.261 254 M C 2.202 178.468 176.300 -0.057 0.000 1.067 254 M CA 1.711 57.025 55.300 0.023 0.000 1.116 254 M CB -0.419 32.172 32.600 -0.016 0.000 1.348 254 M HN 0.357 nan 8.290 nan 0.000 0.407 255 L N 0.113 121.246 121.223 -0.150 0.000 2.043 255 L HA -0.230 4.119 4.340 0.015 0.000 0.212 255 L C 1.778 178.634 176.870 -0.023 0.000 1.075 255 L CA 2.022 56.775 54.840 -0.146 0.000 0.752 255 L CB -0.870 41.013 42.059 -0.294 0.000 0.891 255 L HN 0.515 nan 8.230 nan 0.000 0.432 256 W N -0.734 120.541 121.300 -0.042 0.000 2.640 256 W HA 0.112 4.781 4.660 0.015 0.000 0.268 256 W C 2.086 178.528 176.519 -0.128 0.000 1.263 256 W CA 0.059 57.374 57.345 -0.050 0.000 1.344 256 W CB -0.501 28.882 29.460 -0.128 0.000 1.093 256 W HN 0.155 nan 8.180 nan 0.000 0.603 257 R N -0.580 119.891 120.500 -0.047 0.000 2.373 257 R HA 0.229 4.579 4.340 0.015 0.000 0.221 257 R C 1.544 177.840 176.300 -0.006 0.000 0.893 257 R CA 0.641 56.677 56.100 -0.107 0.000 1.049 257 R CB -0.182 29.851 30.300 -0.444 0.000 1.119 257 R HN 0.155 nan 8.270 nan 0.000 0.535 258 G N 1.556 110.365 108.800 0.015 0.000 2.143 258 G HA2 -0.254 3.715 3.960 0.015 0.000 0.249 258 G HA3 -0.254 3.715 3.960 0.015 0.000 0.249 258 G C -0.062 174.868 174.900 0.050 0.000 0.981 258 G CA 0.290 45.410 45.100 0.033 0.000 0.665 258 G HN 0.192 nan 8.290 nan 0.000 0.528 259 L N -0.920 120.361 121.223 0.095 0.000 2.401 259 L HA 0.706 5.055 4.340 0.015 0.000 0.266 259 L C 0.232 177.159 176.870 0.094 0.000 0.991 259 L CA -1.449 53.455 54.840 0.106 0.000 0.818 259 L CB 2.102 44.258 42.059 0.161 0.000 1.321 259 L HN 0.088 nan 8.230 nan 0.000 0.413 260 R N 4.034 124.527 120.500 -0.011 0.000 2.198 260 R HA 0.447 4.796 4.340 0.015 0.000 0.339 260 R C -2.489 173.690 176.300 -0.201 0.000 1.020 260 R CA -1.295 54.739 56.100 -0.110 0.000 0.864 260 R CB 0.644 30.889 30.300 -0.092 0.000 1.105 260 R HN 0.245 nan 8.270 nan 0.000 0.463 261 P HA 0.302 nan 4.420 nan 0.000 0.282 261 P C -0.355 176.756 177.300 -0.315 0.000 1.259 261 P CA -0.578 62.240 63.100 -0.470 0.000 0.826 261 P CB 1.310 32.407 31.700 -1.004 0.000 1.064 262 G N -0.108 108.603 108.800 -0.148 0.000 2.441 262 G HA2 0.349 4.319 3.960 0.015 0.000 0.243 262 G HA3 0.349 4.319 3.960 0.015 0.000 0.243 262 G C 0.803 175.708 174.900 0.008 0.000 1.281 262 G CA -0.004 45.055 45.100 -0.067 0.000 0.854 262 G HN 0.626 nan 8.290 nan 0.000 0.560 263 T N -1.167 113.396 114.554 0.016 0.000 2.975 263 T HA 0.157 4.516 4.350 0.015 0.000 0.261 263 T C 1.766 176.479 174.700 0.021 0.000 0.984 263 T CA 0.285 62.426 62.100 0.069 0.000 0.911 263 T CB 0.096 68.999 68.868 0.060 0.000 1.127 263 T HN 0.482 nan 8.240 nan 0.000 0.514 264 K N 1.429 121.831 120.400 0.004 0.000 2.032 264 K HA -0.184 4.145 4.320 0.015 0.000 0.209 264 K C 2.331 178.927 176.600 -0.006 0.000 1.048 264 K CA 1.704 57.990 56.287 -0.002 0.000 0.927 264 K CB -0.147 32.350 32.500 -0.004 0.000 0.712 264 K HN 0.473 nan 8.250 nan 0.000 0.441 265 Q N 0.376 120.170 119.800 -0.011 0.000 1.993 265 Q HA -0.147 4.202 4.340 0.015 0.000 0.202 265 Q C 2.302 178.291 176.000 -0.018 0.000 0.984 265 Q CA 1.840 57.633 55.803 -0.016 0.000 0.837 265 Q CB -0.206 28.517 28.738 -0.024 0.000 0.902 265 Q HN 0.368 nan 8.270 nan 0.000 0.423 266 I N 0.691 121.235 120.570 -0.043 0.000 2.118 266 I HA -0.313 3.866 4.170 0.015 0.000 0.241 266 I C 2.402 178.513 176.117 -0.010 0.000 1.070 266 I CA 0.934 62.194 61.300 -0.067 0.000 1.327 266 I CB -0.363 37.520 38.000 -0.196 0.000 1.034 266 I HN 0.234 nan 8.210 nan 0.000 0.405 267 L N 1.040 122.251 121.223 -0.020 0.000 2.083 267 L HA -0.200 4.149 4.340 0.015 0.000 0.209 267 L C 2.583 179.441 176.870 -0.020 0.000 1.083 267 L CA 1.785 56.611 54.840 -0.023 0.000 0.752 267 L CB -0.730 41.318 42.059 -0.019 0.000 0.899 267 L HN 0.102 nan 8.230 nan 0.000 0.433 268 R N -0.973 119.520 120.500 -0.010 0.000 2.189 268 R HA -0.177 4.172 4.340 0.015 0.000 0.223 268 R C 2.102 178.400 176.300 -0.003 0.000 1.092 268 R CA 1.207 57.300 56.100 -0.010 0.000 0.989 268 R CB 0.010 30.305 30.300 -0.007 0.000 0.876 268 R HN 0.434 nan 8.270 nan 0.000 0.457 269 E N 0.369 120.580 120.200 0.020 0.000 2.122 269 E HA -0.055 4.304 4.350 0.015 0.000 0.190 269 E C 1.782 178.386 176.600 0.007 0.000 0.977 269 E CA 0.869 57.293 56.400 0.042 0.000 0.820 269 E CB -0.039 29.737 29.700 0.127 0.000 0.770 269 E HN 0.343 nan 8.360 nan 0.000 0.462 270 L N 0.015 121.242 121.223 0.006 0.000 2.141 270 L HA -0.048 4.302 4.340 0.015 0.000 0.209 270 L C 2.537 179.365 176.870 -0.070 0.000 1.094 270 L CA 0.899 55.705 54.840 -0.057 0.000 0.763 270 L CB -0.295 41.727 42.059 -0.060 0.000 0.908 270 L HN 0.072 nan 8.230 nan 0.000 0.437 271 R N 0.997 121.462 120.500 -0.058 0.000 2.066 271 R HA -0.136 4.213 4.340 0.015 0.000 0.232 271 R C 2.155 178.425 176.300 -0.051 0.000 1.131 271 R CA 1.588 57.652 56.100 -0.060 0.000 0.955 271 R CB -0.182 30.086 30.300 -0.054 0.000 0.851 271 R HN 0.197 nan 8.270 nan 0.000 0.432 272 K N -0.049 120.325 120.400 -0.042 0.000 2.057 272 K HA -0.080 4.249 4.320 0.015 0.000 0.207 272 K C 1.809 178.381 176.600 -0.046 0.000 1.049 272 K CA 1.570 57.834 56.287 -0.038 0.000 0.931 272 K CB -0.217 32.267 32.500 -0.027 0.000 0.714 272 K HN 0.191 nan 8.250 nan 0.000 0.440 273 N N 1.161 119.824 118.700 -0.062 0.000 2.149 273 N HA -0.135 4.614 4.740 0.015 0.000 0.188 273 N C 1.799 177.276 175.510 -0.055 0.000 1.019 273 N CA 1.048 54.052 53.050 -0.077 0.000 0.857 273 N CB -0.227 38.179 38.487 -0.134 0.000 0.997 273 N HN 0.154 nan 8.380 nan 0.000 0.426 274 L N 0.381 121.578 121.223 -0.043 0.000 2.093 274 L HA -0.049 4.300 4.340 0.015 0.000 0.208 274 L C 1.000 177.856 176.870 -0.024 0.000 1.085 274 L CA 0.891 55.720 54.840 -0.018 0.000 0.755 274 L CB -0.102 41.958 42.059 0.000 0.000 0.904 274 L HN 0.113 nan 8.230 nan 0.000 0.435 275 E N 0.000 120.179 120.200 -0.035 0.000 2.725 275 E HA 0.000 4.359 4.350 0.015 0.000 0.291 275 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 275 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440