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 1avp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSEQELKA IVKDLGCGPY FLGTYDKRFP GFVSPHKLAC AIVNTAGRET DATA SEQUENCE GGVHWMAFAW NPRSKTCYLF EPFGFSDQRL KQVYQFEYES LLRRSAIASS DATA SEQUENCE PDRCITLEKS TQSVQGPNSA ACGLFCCMFL HAFANWPQTP MDHNPTMNLI DATA SEQUENCE TGVPNSMLNS PQVQPTLRRN QEQLYSFLER HSPYFRSHSA QIRSATSFCH DATA SEQUENCE LKNM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.373 55.300 0.121 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 G N -0.786 108.079 108.800 0.108 0.000 2.414 2 G HA2 -0.177 nan 3.960 nan 0.000 0.215 2 G HA3 -0.177 nan 3.960 nan 0.000 0.215 2 G C 0.330 175.282 174.900 0.086 0.000 1.188 2 G CA 1.788 46.944 45.100 0.093 0.000 0.783 2 G HN 0.058 8.411 8.290 0.106 0.000 0.537 3 S N 3.587 119.336 115.700 0.082 0.000 4.117 3 S HA -0.050 nan 4.470 nan 0.000 0.191 3 S C -1.030 173.684 174.600 0.191 0.000 1.308 3 S CA 0.195 58.444 58.200 0.082 0.000 0.906 3 S CB -1.661 61.582 63.200 0.071 0.000 1.565 3 S HN -0.218 8.148 8.310 0.094 0.000 0.439 4 S N 1.404 117.215 115.700 0.184 0.000 3.471 4 S HA -0.400 nan 4.470 nan 0.000 0.577 4 S C -0.013 174.766 174.600 0.298 0.000 0.626 4 S CA 1.198 59.526 58.200 0.212 0.000 1.399 4 S CB -0.006 63.313 63.200 0.198 0.000 0.984 4 S HN 0.510 8.841 8.310 0.142 0.064 0.905 5 E N 5.448 125.765 120.200 0.196 0.000 2.605 5 E HA -0.071 nan 4.350 nan 0.000 0.255 5 E C -0.526 176.186 176.600 0.186 0.000 1.369 5 E CA -0.654 55.863 56.400 0.196 0.000 1.017 5 E CB 0.365 30.138 29.700 0.123 0.000 1.086 5 E HN 0.077 8.525 8.360 0.147 0.000 0.605 6 Q N -1.985 117.922 119.800 0.179 0.000 2.362 6 Q HA -0.126 nan 4.340 nan 0.000 0.215 6 Q C -0.162 175.830 176.000 -0.014 0.000 0.944 6 Q CA 1.383 57.254 55.803 0.113 0.000 0.964 6 Q CB -0.459 28.368 28.738 0.149 0.000 0.998 6 Q HN 0.224 8.599 8.270 0.175 0.000 0.488 7 E N -1.319 118.850 120.200 -0.052 0.000 2.542 7 E HA 0.123 nan 4.350 nan 0.000 0.224 7 E C 0.008 176.467 176.600 -0.235 0.000 1.110 7 E CA -0.462 55.840 56.400 -0.164 0.000 1.350 7 E CB -1.186 28.393 29.700 -0.202 0.000 1.302 7 E HN 0.100 8.294 8.360 -0.002 0.165 0.435 8 L N -1.166 119.927 121.223 -0.216 0.000 2.446 8 L HA -0.140 nan 4.340 nan 0.000 0.219 8 L C 1.257 177.959 176.870 -0.280 0.000 1.116 8 L CA 2.037 56.719 54.840 -0.264 0.000 0.844 8 L CB -0.462 41.361 42.059 -0.394 0.000 0.970 8 L HN -0.127 7.879 8.230 -0.196 0.106 0.457 9 K N -0.007 120.277 120.400 -0.194 0.000 2.026 9 K HA -0.389 nan 4.320 nan 0.000 0.208 9 K C 1.871 178.356 176.600 -0.191 0.000 1.048 9 K CA 3.769 59.996 56.287 -0.101 0.000 0.929 9 K CB -0.567 31.941 32.500 0.013 0.000 0.713 9 K HN -0.563 7.530 8.250 -0.163 0.059 0.439 10 A N -1.505 121.126 122.820 -0.315 0.000 1.877 10 A HA -0.165 nan 4.320 nan 0.000 0.216 10 A C 2.100 179.494 177.584 -0.317 0.000 1.186 10 A CA 2.785 54.568 52.037 -0.424 0.000 0.620 10 A CB -0.879 17.529 19.000 -0.986 0.000 0.822 10 A HN -0.001 7.846 8.150 -0.348 0.095 0.443 11 I N -2.105 118.278 120.570 -0.312 0.000 2.226 11 I HA -0.509 nan 4.170 nan 0.000 0.245 11 I C 1.745 177.776 176.117 -0.144 0.000 1.100 11 I CA 4.001 65.218 61.300 -0.138 0.000 1.374 11 I CB -0.107 37.855 38.000 -0.063 0.000 1.057 11 I HN -0.758 7.218 8.210 -0.391 0.000 0.413 12 V N 0.285 120.056 119.914 -0.239 0.000 2.392 12 V HA -0.541 nan 4.120 nan 0.000 0.249 12 V C 1.541 177.525 176.094 -0.185 0.000 1.059 12 V CA 4.771 66.888 62.300 -0.306 0.000 1.051 12 V CB -1.101 30.294 31.823 -0.714 0.000 0.658 12 V HN 0.573 8.470 8.190 -0.281 0.124 0.455 13 K N -0.898 119.417 120.400 -0.142 0.000 2.026 13 K HA -0.377 nan 4.320 nan 0.000 0.208 13 K C 2.480 179.056 176.600 -0.041 0.000 1.048 13 K CA 3.669 59.918 56.287 -0.064 0.000 0.929 13 K CB -0.393 32.073 32.500 -0.056 0.000 0.713 13 K HN 0.074 8.021 8.250 -0.174 0.199 0.439 14 D N -0.234 120.142 120.400 -0.040 0.000 2.123 14 D HA -0.227 nan 4.640 nan 0.000 0.196 14 D C 1.720 178.020 176.300 0.000 0.000 0.992 14 D CA 2.653 56.651 54.000 -0.003 0.000 0.833 14 D CB -0.116 40.698 40.800 0.023 0.000 0.954 14 D HN -0.209 8.039 8.370 -0.067 0.082 0.455 15 L N -3.217 118.002 121.223 -0.008 0.000 2.622 15 L HA -0.101 nan 4.340 nan 0.000 0.233 15 L C 1.137 178.056 176.870 0.081 0.000 1.156 15 L CA 0.527 55.400 54.840 0.054 0.000 0.866 15 L CB 0.051 42.159 42.059 0.083 0.000 0.980 15 L HN -0.236 7.961 8.230 -0.035 0.012 0.448 16 G N -3.061 105.747 108.800 0.014 0.000 2.147 16 G HA2 -0.375 nan 3.960 nan 0.000 0.244 16 G HA3 -0.375 nan 3.960 nan 0.000 0.244 16 G C 0.473 175.371 174.900 -0.004 0.000 1.005 16 G CA 0.519 45.611 45.100 -0.012 0.000 0.713 16 G HN -0.359 7.744 8.290 -0.001 0.186 0.515 17 C N -1.183 118.129 119.300 0.020 0.000 2.697 17 C HA 0.246 nan 4.460 nan 0.000 0.267 17 C C 2.176 177.231 174.990 0.107 0.000 1.278 17 C CA -0.040 59.047 59.018 0.115 0.000 1.708 17 C CB -0.930 26.849 27.740 0.066 0.000 1.860 17 C HN -0.089 8.137 8.230 -0.007 0.000 0.589 18 G N 2.089 110.903 108.800 0.024 0.000 2.649 18 G HA2 -0.316 nan 3.960 nan 0.000 0.220 18 G HA3 -0.316 nan 3.960 nan 0.000 0.220 18 G C -1.003 173.880 174.900 -0.028 0.000 1.189 18 G CA 2.999 48.119 45.100 0.033 0.000 0.777 18 G HN 0.710 8.938 8.290 -0.005 0.059 0.602 19 P HA -0.164 nan 4.420 nan 0.000 0.226 19 P C -0.552 176.521 177.300 -0.379 0.000 1.146 19 P CA 1.413 64.272 63.100 -0.402 0.000 0.773 19 P CB -0.260 31.039 31.700 -0.668 0.000 0.772 20 Y N -5.962 114.426 120.300 0.146 0.000 2.430 20 Y HA 0.087 nan 4.550 nan 0.000 0.248 20 Y C -0.485 175.606 175.900 0.319 0.000 1.108 20 Y CA -1.467 56.761 58.100 0.212 0.000 1.264 20 Y CB 0.579 39.167 38.460 0.214 0.000 1.172 20 Y HN -0.367 7.681 8.280 -0.085 0.182 0.520 21 F N 1.612 121.699 119.950 0.228 0.000 2.438 21 F HA 0.023 nan 4.527 nan 0.000 0.360 21 F C -0.164 175.753 175.800 0.195 0.000 1.118 21 F CA -0.446 57.674 58.000 0.200 0.000 1.164 21 F CB 0.179 39.253 39.000 0.123 0.000 1.131 21 F HN -0.488 7.947 8.300 0.409 0.111 0.527 22 L N 5.895 126.991 121.223 -0.212 0.000 2.395 22 L HA -0.027 nan 4.340 nan 0.000 0.218 22 L C -0.100 176.543 176.870 -0.378 0.000 1.130 22 L CA 0.710 55.475 54.840 -0.125 0.000 0.826 22 L CB 0.140 42.304 42.059 0.175 0.000 0.941 22 L HN 0.608 8.828 8.230 -0.017 0.000 0.451 23 G N -4.135 103.866 108.800 -1.331 0.000 2.384 23 G HA2 -0.254 nan 3.960 nan 0.000 0.668 23 G HA3 -0.254 nan 3.960 nan 0.000 0.668 23 G C -2.266 172.371 174.900 -0.438 0.000 1.280 23 G CA -0.798 43.697 45.100 -1.007 0.000 0.992 23 G HN -0.801 5.903 8.290 -2.575 0.041 0.512 24 T N -1.603 112.848 114.554 -0.171 0.000 2.875 24 T HA 0.798 nan 4.350 nan 0.000 0.284 24 T C -0.386 174.292 174.700 -0.037 0.000 0.995 24 T CA -1.464 60.670 62.100 0.057 0.000 1.060 24 T CB 0.924 69.810 68.868 0.031 0.000 0.967 24 T HN 0.146 8.262 8.240 -0.207 0.000 0.476 25 Y N 1.271 121.678 120.300 0.177 0.000 2.677 25 Y HA 0.254 nan 4.550 nan 0.000 0.334 25 Y C -1.610 174.443 175.900 0.255 0.000 1.154 25 Y CA -1.480 56.735 58.100 0.191 0.000 1.070 25 Y CB 3.853 42.407 38.460 0.157 0.000 1.294 25 Y HN 0.546 9.140 8.280 0.523 0.000 0.475 26 D N -1.156 119.469 120.400 0.375 0.000 2.588 26 D HA 0.373 nan 4.640 nan 0.000 0.268 26 D C 0.867 177.346 176.300 0.298 0.000 1.176 26 D CA -1.572 52.575 54.000 0.243 0.000 1.080 26 D CB 1.497 42.390 40.800 0.155 0.000 1.186 26 D HN -0.076 8.528 8.370 0.390 0.000 0.619 27 K N -2.845 117.720 120.400 0.275 0.000 2.286 27 K HA -0.380 nan 4.320 nan 0.000 0.203 27 K C 1.415 178.195 176.600 0.300 0.000 1.045 27 K CA 2.440 58.968 56.287 0.402 0.000 0.935 27 K CB -0.462 32.261 32.500 0.372 0.000 0.737 27 K HN 0.153 8.411 8.250 0.205 0.115 0.460 28 R N -2.752 117.883 120.500 0.225 0.000 2.339 28 R HA -0.140 nan 4.340 nan 0.000 0.199 28 R C 0.834 177.214 176.300 0.134 0.000 1.018 28 R CA 0.000 56.189 56.100 0.148 0.000 1.036 28 R CB -0.347 30.023 30.300 0.116 0.000 0.899 28 R HN -0.712 7.896 8.270 0.223 -0.204 0.473 29 F N 4.495 124.458 119.950 0.022 0.000 2.548 29 F HA -0.145 nan 4.527 nan 0.000 0.403 29 F C -1.503 174.139 175.800 -0.264 0.000 1.004 29 F CA -1.801 56.076 58.000 -0.204 0.000 1.177 29 F CB 0.262 39.027 39.000 -0.391 0.000 0.974 29 F HN -0.572 7.887 8.300 0.380 0.069 0.541 30 P HA -0.014 nan 4.420 nan 0.000 0.218 30 P C -1.038 175.715 177.300 -0.911 0.000 1.152 30 P CA 0.865 63.547 63.100 -0.698 0.000 0.826 30 P CB 0.398 31.793 31.700 -0.508 0.000 0.790 31 G N -5.733 102.063 108.800 -1.672 0.000 2.293 31 G HA2 -0.147 nan 3.960 nan 0.000 0.282 31 G HA3 -0.147 nan 3.960 nan 0.000 0.282 31 G C -2.192 172.006 174.900 -1.170 0.000 1.299 31 G CA -0.646 43.701 45.100 -1.255 0.000 1.018 31 G HN -0.627 6.049 8.290 -2.689 0.000 0.478 32 F N 1.557 121.248 119.950 -0.431 0.000 2.411 32 F HA 0.224 nan 4.527 nan 0.000 0.352 32 F C 0.070 175.639 175.800 -0.385 0.000 1.123 32 F CA -0.766 57.013 58.000 -0.368 0.000 1.044 32 F CB 2.030 40.711 39.000 -0.532 0.000 1.135 32 F HN 0.144 8.230 8.300 -0.357 0.000 0.461 33 V N 2.044 121.912 119.914 -0.076 0.000 2.220 33 V HA 0.313 nan 4.120 nan 0.000 0.265 33 V C -1.180 174.937 176.094 0.039 0.000 1.078 33 V CA -1.963 60.292 62.300 -0.075 0.000 0.872 33 V CB -1.542 30.233 31.823 -0.078 0.000 1.121 33 V HN 0.261 8.435 8.190 -0.028 0.000 0.460 34 S N 4.771 120.498 115.700 0.045 0.000 2.689 34 S HA 0.488 nan 4.470 nan 0.000 0.151 34 S C -1.799 173.003 174.600 0.336 0.000 1.155 34 S CA -1.126 57.239 58.200 0.275 0.000 1.144 34 S CB 1.823 65.317 63.200 0.492 0.000 1.526 34 S HN 0.787 9.047 8.310 -0.083 0.000 0.419 35 P HA 0.100 nan 4.420 nan 0.000 0.253 35 P C -0.622 176.804 177.300 0.211 0.000 1.281 35 P CA 0.925 64.124 63.100 0.165 0.000 0.792 35 P CB -0.278 31.416 31.700 -0.010 0.000 1.193 36 H N -5.757 113.450 119.070 0.228 0.000 3.643 36 H HA 0.312 nan 4.556 nan 0.000 0.256 36 H C -0.358 175.056 175.328 0.143 0.000 1.107 36 H CA -1.198 54.938 56.048 0.148 0.000 1.175 36 H CB 0.779 30.611 29.762 0.116 0.000 1.519 36 H HN -0.479 8.134 8.280 0.746 0.115 0.565 37 K N -0.332 120.361 120.400 0.488 0.000 2.400 37 K HA 0.241 nan 4.320 nan 0.000 0.246 37 K C -1.510 175.273 176.600 0.305 0.000 0.995 37 K CA -1.887 54.540 56.287 0.233 0.000 0.840 37 K CB 3.422 35.974 32.500 0.086 0.000 1.293 37 K HN -0.660 8.149 8.250 0.931 0.000 0.445 38 L N 0.451 121.811 121.223 0.227 0.000 2.331 38 L HA 0.254 nan 4.340 nan 0.000 0.278 38 L C -0.533 176.579 176.870 0.403 0.000 1.106 38 L CA -0.113 54.846 54.840 0.198 0.000 0.824 38 L CB 0.381 42.342 42.059 -0.163 0.000 1.142 38 L HN 0.253 8.613 8.230 0.217 0.000 0.443 39 A N 4.485 127.571 122.820 0.444 0.000 2.498 39 A HA 0.845 nan 4.320 nan 0.000 0.298 39 A C -2.554 175.290 177.584 0.433 0.000 1.075 39 A CA -1.388 50.945 52.037 0.494 0.000 0.714 39 A CB 3.909 23.261 19.000 0.587 0.000 1.299 39 A HN 0.210 8.601 8.150 0.401 0.000 0.407 40 C N -5.703 113.916 119.300 0.531 0.000 3.239 40 C HA 1.078 nan 4.460 nan 0.000 0.317 40 C C -2.364 172.939 174.990 0.521 0.000 1.310 40 C CA -3.103 56.201 59.018 0.477 0.000 1.371 40 C CB 3.660 31.602 27.740 0.337 0.000 1.714 40 C HN 0.290 8.846 8.230 0.544 0.000 0.473 41 A N -0.611 122.463 122.820 0.423 0.000 2.604 41 A HA 0.870 nan 4.320 nan 0.000 0.295 41 A C -2.936 174.813 177.584 0.275 0.000 1.067 41 A CA -0.564 51.615 52.037 0.236 0.000 0.683 41 A CB 3.340 22.110 19.000 -0.383 0.000 1.281 41 A HN 1.026 9.434 8.150 0.429 0.000 0.407 42 I N 1.284 122.047 120.570 0.322 0.000 2.328 42 I HA 0.561 nan 4.170 nan 0.000 0.287 42 I C -1.398 174.846 176.117 0.213 0.000 1.012 42 I CA -0.690 60.711 61.300 0.169 0.000 1.195 42 I CB 1.013 38.995 38.000 -0.031 0.000 1.350 42 I HN -0.284 8.175 8.210 0.415 0.000 0.464 43 V N 7.090 127.162 119.914 0.264 0.000 2.667 43 V HA 0.455 nan 4.120 nan 0.000 0.308 43 V C -1.673 174.652 176.094 0.385 0.000 1.048 43 V CA -2.330 60.165 62.300 0.325 0.000 0.928 43 V CB 2.287 34.226 31.823 0.193 0.000 1.004 43 V HN 1.075 9.296 8.190 0.220 0.101 0.444 44 N N 3.823 122.681 118.700 0.262 0.000 2.492 44 N HA 0.463 nan 4.740 nan 0.000 0.289 44 N C 0.863 176.283 175.510 -0.151 0.000 1.133 44 N CA -0.434 52.530 53.050 -0.143 0.000 0.961 44 N CB 3.298 41.512 38.487 -0.454 0.000 1.186 44 N HN 0.024 8.499 8.380 0.325 0.099 0.493 45 T N -2.234 112.163 114.554 -0.261 0.000 3.023 45 T HA -0.037 nan 4.350 nan 0.000 0.266 45 T C -0.593 174.190 174.700 0.137 0.000 1.093 45 T CA 1.768 63.764 62.100 -0.173 0.000 1.129 45 T CB 0.482 69.222 68.868 -0.213 0.000 0.899 45 T HN 0.064 8.111 8.240 -0.321 0.000 0.491 46 A N 0.601 123.441 122.820 0.033 0.000 2.282 46 A HA 0.469 nan 4.320 nan 0.000 0.324 46 A C -0.720 176.906 177.584 0.069 0.000 1.119 46 A CA -1.740 50.338 52.037 0.069 0.000 0.880 46 A CB 1.953 20.963 19.000 0.017 0.000 1.294 46 A HN -0.550 7.505 8.150 -0.089 0.042 0.493 47 G N -3.748 105.095 108.800 0.072 0.000 2.448 47 G HA2 0.214 nan 3.960 nan 0.000 0.285 47 G HA3 0.214 nan 3.960 nan 0.000 0.285 47 G C 0.742 175.667 174.900 0.041 0.000 1.176 47 G CA -0.987 44.155 45.100 0.070 0.000 0.852 47 G HN 0.058 8.391 8.290 0.073 0.000 0.530 48 R N 2.887 123.416 120.500 0.048 0.000 2.159 48 R HA -0.331 nan 4.340 nan 0.000 0.237 48 R C 1.670 177.987 176.300 0.029 0.000 1.131 48 R CA 3.214 59.336 56.100 0.036 0.000 0.982 48 R CB -0.402 29.927 30.300 0.048 0.000 0.868 48 R HN 0.235 8.803 8.270 0.065 -0.259 0.453 49 E N -3.013 117.205 120.200 0.031 0.000 2.153 49 E HA -0.142 nan 4.350 nan 0.000 0.194 49 E C 0.997 177.611 176.600 0.023 0.000 0.988 49 E CA 1.620 58.036 56.400 0.027 0.000 0.811 49 E CB -1.150 28.567 29.700 0.028 0.000 0.746 49 E HN 0.134 8.488 8.360 0.037 0.029 0.466 50 T N -5.444 109.123 114.554 0.022 0.000 2.985 50 T HA 0.076 nan 4.350 nan 0.000 0.266 50 T C 1.409 176.113 174.700 0.007 0.000 1.076 50 T CA 0.700 62.810 62.100 0.018 0.000 1.135 50 T CB 0.455 69.336 68.868 0.021 0.000 0.890 50 T HN -0.270 7.859 8.240 0.025 0.126 0.480 51 G N -0.103 108.695 108.800 -0.003 0.000 2.213 51 G HA2 -0.213 nan 3.960 nan 0.000 0.226 51 G HA3 -0.213 nan 3.960 nan 0.000 0.226 51 G C -0.621 174.239 174.900 -0.066 0.000 0.992 51 G CA -0.755 44.338 45.100 -0.012 0.000 0.632 51 G HN -0.494 7.689 8.290 -0.001 0.107 0.511 52 G N -2.750 105.988 108.800 -0.104 0.000 2.911 52 G HA2 -0.296 nan 3.960 nan 0.000 0.686 52 G HA3 -0.296 nan 3.960 nan 0.000 0.686 52 G C -1.484 173.301 174.900 -0.191 0.000 1.136 52 G CA -0.359 44.598 45.100 -0.239 0.000 0.764 52 G HN -0.567 7.617 8.290 -0.062 0.069 0.626 53 V N -1.256 118.535 119.914 -0.206 0.000 3.103 53 V HA 0.417 nan 4.120 nan 0.000 0.229 53 V C -1.283 174.766 176.094 -0.076 0.000 1.304 53 V CA 0.150 62.407 62.300 -0.072 0.000 1.298 53 V CB 2.456 34.320 31.823 0.067 0.000 1.093 53 V HN 0.520 8.548 8.190 -0.269 0.000 0.489 54 H N 0.890 119.737 119.070 -0.373 0.000 2.689 54 H HA 0.368 nan 4.556 nan 0.000 0.346 54 H C -2.184 172.936 175.328 -0.348 0.000 1.037 54 H CA -1.621 54.190 56.048 -0.395 0.000 1.234 54 H CB 2.500 31.828 29.762 -0.723 0.000 1.572 54 H HN -0.523 7.612 8.280 -0.242 0.000 0.524 55 W N 5.834 126.867 121.300 -0.445 0.000 2.365 55 W HA 0.251 nan 4.660 nan 0.000 0.316 55 W C -0.922 175.248 176.519 -0.582 0.000 1.164 55 W CA -0.984 56.135 57.345 -0.377 0.000 1.204 55 W CB 1.682 31.032 29.460 -0.182 0.000 1.213 55 W HN -0.232 7.840 8.180 -0.181 0.000 0.539 56 M N -1.839 117.723 119.600 -0.063 0.000 2.575 56 M HA 0.692 nan 4.480 nan 0.000 0.284 56 M C -2.589 173.661 176.300 -0.082 0.000 1.253 56 M CA -1.369 53.791 55.300 -0.233 0.000 0.861 56 M CB 4.877 37.223 32.600 -0.423 0.000 1.733 56 M HN 0.597 8.993 8.290 0.177 0.000 0.462 57 A N -1.750 120.990 122.820 -0.133 0.000 2.350 57 A HA 0.918 nan 4.320 nan 0.000 0.324 57 A C -2.584 174.913 177.584 -0.146 0.000 1.118 57 A CA -1.649 50.389 52.037 0.003 0.000 0.783 57 A CB 2.865 21.966 19.000 0.168 0.000 1.236 57 A HN 0.538 8.556 8.150 -0.220 0.000 0.457 58 F N 1.452 121.476 119.950 0.123 0.000 2.532 58 F HA 0.743 nan 4.527 nan 0.000 0.321 58 F C -2.097 173.850 175.800 0.244 0.000 1.089 58 F CA -1.235 56.899 58.000 0.224 0.000 0.926 58 F CB 4.754 43.923 39.000 0.282 0.000 1.168 58 F HN 0.862 9.367 8.300 0.342 0.000 0.459 59 A N 1.701 124.677 122.820 0.260 0.000 2.515 59 A HA 0.777 nan 4.320 nan 0.000 0.298 59 A C -2.949 174.486 177.584 -0.248 0.000 1.059 59 A CA -0.708 51.137 52.037 -0.321 0.000 0.698 59 A CB 3.560 21.762 19.000 -1.330 0.000 1.289 59 A HN 0.629 8.990 8.150 0.353 0.000 0.404 60 W N 2.394 123.354 121.300 -0.566 0.000 2.683 60 W HA 0.489 nan 4.660 nan 0.000 0.329 60 W C -2.830 173.732 176.519 0.070 0.000 1.037 60 W CA -2.093 54.994 57.345 -0.430 0.000 1.232 60 W CB 3.435 32.256 29.460 -1.064 0.000 1.390 60 W HN 0.953 9.001 8.180 -0.220 0.000 0.465 61 N N 8.608 126.968 118.700 -0.566 0.000 2.558 61 N HA 0.414 nan 4.740 nan 0.000 0.242 61 N C -1.296 173.585 175.510 -1.049 0.000 0.979 61 N CA -3.686 49.074 53.050 -0.484 0.000 0.931 61 N CB 1.446 39.864 38.487 -0.116 0.000 1.122 61 N HN 0.225 8.223 8.380 -0.636 0.000 0.508 62 P HA -0.140 nan 4.420 nan 0.000 0.217 62 P C 1.417 178.533 177.300 -0.307 0.000 1.150 62 P CA 1.948 64.694 63.100 -0.590 0.000 0.832 62 P CB 0.612 32.292 31.700 -0.033 0.000 0.787 63 R N -3.306 117.057 120.500 -0.229 0.000 2.083 63 R HA -0.236 nan 4.340 nan 0.000 0.237 63 R C 1.487 177.699 176.300 -0.147 0.000 1.137 63 R CA 2.473 58.491 56.100 -0.138 0.000 0.951 63 R CB -0.453 29.778 30.300 -0.115 0.000 0.851 63 R HN -0.278 7.947 8.270 -0.240 -0.099 0.434 64 S N -3.748 111.830 115.700 -0.203 0.000 2.556 64 S HA -0.008 nan 4.470 nan 0.000 0.216 64 S C 0.163 174.635 174.600 -0.214 0.000 0.970 64 S CA -0.046 58.056 58.200 -0.164 0.000 0.912 64 S CB 0.944 64.070 63.200 -0.122 0.000 0.790 64 S HN -0.640 7.719 8.310 -0.255 -0.203 0.504 65 K N -0.641 119.535 120.400 -0.373 0.000 3.071 65 K HA -0.314 nan 4.320 nan 0.000 0.265 65 K C -1.849 174.559 176.600 -0.321 0.000 1.060 65 K CA 0.779 56.826 56.287 -0.399 0.000 0.767 65 K CB -1.694 30.780 32.500 -0.044 0.000 1.241 65 K HN -0.088 7.695 8.250 -0.447 0.198 0.486 66 T N -3.918 110.346 114.554 -0.483 0.000 2.829 66 T HA 0.574 nan 4.350 nan 0.000 0.280 66 T C -1.855 172.652 174.700 -0.322 0.000 0.999 66 T CA -1.909 60.000 62.100 -0.318 0.000 0.983 66 T CB 2.915 71.557 68.868 -0.377 0.000 0.968 66 T HN -0.612 7.239 8.240 -0.622 0.016 0.446 67 C N 8.578 127.869 119.300 -0.016 0.000 2.273 67 C HA 0.786 nan 4.460 nan 0.000 0.328 67 C C -1.304 173.686 174.990 0.001 0.000 1.275 67 C CA -2.743 56.381 59.018 0.177 0.000 1.704 67 C CB 0.142 28.147 27.740 0.442 0.000 2.326 67 C HN 0.775 9.035 8.230 0.049 0.000 0.517 68 Y N 7.118 127.522 120.300 0.174 0.000 2.320 68 Y HA 0.518 nan 4.550 nan 0.000 0.334 68 Y C -1.544 174.349 175.900 -0.011 0.000 1.055 68 Y CA -1.442 56.730 58.100 0.120 0.000 1.143 68 Y CB 1.617 40.188 38.460 0.185 0.000 1.193 68 Y HN 1.123 9.416 8.280 0.209 0.112 0.477 69 L N 4.088 125.308 121.223 -0.006 0.000 2.316 69 L HA 0.585 nan 4.340 nan 0.000 0.280 69 L C -2.469 174.163 176.870 -0.396 0.000 1.006 69 L CA -1.201 53.369 54.840 -0.450 0.000 0.836 69 L CB 2.517 44.240 42.059 -0.561 0.000 1.221 69 L HN 0.713 9.003 8.230 0.101 0.000 0.418 70 F N 9.132 128.645 119.950 -0.728 0.000 2.359 70 F HA 0.567 nan 4.527 nan 0.000 0.369 70 F C -2.655 172.779 175.800 -0.611 0.000 1.084 70 F CA -1.827 55.684 58.000 -0.815 0.000 1.096 70 F CB 2.266 40.288 39.000 -1.631 0.000 1.335 70 F HN 0.841 8.812 8.300 -0.548 0.000 0.457 71 E N 9.075 128.703 120.200 -0.954 0.000 2.129 71 E HA 0.507 nan 4.350 nan 0.000 0.268 71 E C -1.357 174.639 176.600 -1.005 0.000 0.900 71 E CA -4.128 51.808 56.400 -0.772 0.000 0.755 71 E CB 2.128 31.582 29.700 -0.410 0.000 1.117 71 E HN -0.228 7.648 8.360 -0.807 0.000 0.410 72 P HA -0.220 nan 4.420 nan 0.000 0.219 72 P C 0.590 177.376 177.300 -0.857 0.000 1.145 72 P CA 2.183 64.656 63.100 -1.045 0.000 0.813 72 P CB -0.008 31.217 31.700 -0.791 0.000 0.771 73 F N -3.089 116.539 119.950 -0.537 0.000 2.698 73 F HA -0.056 nan 4.527 nan 0.000 0.295 73 F C 1.521 176.929 175.800 -0.653 0.000 1.124 73 F CA -0.143 57.432 58.000 -0.708 0.000 1.426 73 F CB 0.044 38.287 39.000 -1.262 0.000 1.120 73 F HN -0.408 7.849 8.300 -0.503 -0.259 0.583 74 G N -0.910 107.684 108.800 -0.343 0.000 2.160 74 G HA2 -0.443 nan 3.960 nan 0.000 0.251 74 G HA3 -0.443 nan 3.960 nan 0.000 0.251 74 G C -0.442 174.460 174.900 0.003 0.000 1.008 74 G CA 0.500 45.488 45.100 -0.187 0.000 0.724 74 G HN -0.259 7.852 8.290 -0.415 -0.070 0.514 75 F N 0.465 120.463 119.950 0.081 0.000 2.553 75 F HA -0.063 nan 4.527 nan 0.000 0.356 75 F C -0.203 175.653 175.800 0.093 0.000 1.142 75 F CA -1.841 56.215 58.000 0.094 0.000 1.322 75 F CB 0.364 39.455 39.000 0.151 0.000 1.126 75 F HN -0.521 7.925 8.300 -0.113 -0.214 0.599 76 S N 1.105 116.992 115.700 0.310 0.000 2.600 76 S HA -0.078 nan 4.470 nan 0.000 0.265 76 S C 1.035 175.770 174.600 0.225 0.000 1.325 76 S CA 0.154 58.475 58.200 0.202 0.000 1.002 76 S CB 1.356 64.631 63.200 0.125 0.000 0.921 76 S HN 0.000 8.498 8.310 0.313 0.000 0.554 77 D N 2.188 122.719 120.400 0.218 0.000 2.144 77 D HA -0.347 nan 4.640 nan 0.000 0.199 77 D C 2.263 178.656 176.300 0.154 0.000 0.984 77 D CA 4.331 58.477 54.000 0.244 0.000 0.834 77 D CB -0.257 40.659 40.800 0.192 0.000 0.955 77 D HN 0.560 9.046 8.370 0.193 0.000 0.465 78 Q N -0.650 119.205 119.800 0.092 0.000 2.061 78 Q HA -0.292 nan 4.340 nan 0.000 0.204 78 Q C 2.463 178.467 176.000 0.006 0.000 0.984 78 Q CA 3.476 59.301 55.803 0.037 0.000 0.846 78 Q CB -0.191 28.556 28.738 0.015 0.000 0.902 78 Q HN 0.211 8.531 8.270 0.095 0.007 0.421 79 R N -1.068 119.421 120.500 -0.018 0.000 2.189 79 R HA -0.199 nan 4.340 nan 0.000 0.218 79 R C 2.632 178.873 176.300 -0.099 0.000 1.074 79 R CA 2.694 58.695 56.100 -0.164 0.000 0.991 79 R CB -0.024 30.044 30.300 -0.386 0.000 0.883 79 R HN -0.084 8.128 8.270 0.024 0.073 0.457 80 L N 0.706 122.016 121.223 0.145 0.000 2.027 80 L HA -0.366 nan 4.340 nan 0.000 0.206 80 L C 1.761 178.806 176.870 0.292 0.000 1.074 80 L CA 3.380 58.434 54.840 0.357 0.000 0.745 80 L CB -0.342 42.014 42.059 0.494 0.000 0.898 80 L HN 0.416 8.628 8.230 0.176 0.123 0.433 81 K N -1.224 119.292 120.400 0.194 0.000 2.032 81 K HA -0.437 nan 4.320 nan 0.000 0.209 81 K C 2.377 179.014 176.600 0.062 0.000 1.048 81 K CA 3.424 59.789 56.287 0.130 0.000 0.927 81 K CB -0.205 32.334 32.500 0.065 0.000 0.712 81 K HN -0.044 8.311 8.250 0.174 0.000 0.441 82 Q N -0.980 118.813 119.800 -0.012 0.000 1.941 82 Q HA -0.253 nan 4.340 nan 0.000 0.201 82 Q C 1.929 177.848 176.000 -0.135 0.000 0.982 82 Q CA 3.012 58.768 55.803 -0.079 0.000 0.839 82 Q CB 0.127 28.789 28.738 -0.127 0.000 0.904 82 Q HN -0.465 7.796 8.270 -0.015 0.000 0.427 83 V N -0.724 119.028 119.914 -0.270 0.000 2.287 83 V HA -0.294 nan 4.120 nan 0.000 0.248 83 V C 1.526 177.350 176.094 -0.450 0.000 1.053 83 V CA 3.180 65.183 62.300 -0.496 0.000 1.027 83 V CB 0.157 31.440 31.823 -0.899 0.000 0.646 83 V HN -0.136 7.883 8.190 -0.285 0.000 0.447 84 Y N -6.638 113.697 120.300 0.059 0.000 2.481 84 Y HA 0.238 nan 4.550 nan 0.000 0.247 84 Y C -1.166 174.830 175.900 0.161 0.000 1.151 84 Y CA -1.822 56.350 58.100 0.119 0.000 1.238 84 Y CB 0.210 38.777 38.460 0.179 0.000 1.179 84 Y HN -0.431 7.860 8.280 0.018 0.000 0.524 85 Q N -5.848 114.096 119.800 0.240 0.000 2.457 85 Q HA -0.409 nan 4.340 nan 0.000 0.283 85 Q C -1.315 174.846 176.000 0.268 0.000 1.234 85 Q CA 1.127 57.043 55.803 0.188 0.000 0.877 85 Q CB -2.923 25.893 28.738 0.130 0.000 1.250 85 Q HN -0.222 8.066 8.270 0.159 0.078 0.481 86 F N -1.058 119.007 119.950 0.192 0.000 2.492 86 F HA 0.237 nan 4.527 nan 0.000 0.327 86 F C -1.854 174.067 175.800 0.201 0.000 1.079 86 F CA -1.308 56.816 58.000 0.207 0.000 0.967 86 F CB 2.941 42.097 39.000 0.260 0.000 1.169 86 F HN -0.950 7.613 8.300 0.454 0.009 0.472 87 E N 4.270 123.998 120.200 -0.787 0.000 2.304 87 E HA 0.211 nan 4.350 nan 0.000 0.277 87 E C -1.647 174.496 176.600 -0.762 0.000 0.898 87 E CA -1.218 54.870 56.400 -0.520 0.000 0.764 87 E CB 3.650 33.174 29.700 -0.293 0.000 1.216 87 E HN 0.032 7.613 8.360 -1.297 0.000 0.419 88 Y N 0.717 120.804 120.300 -0.354 0.000 2.720 88 Y HA 0.361 nan 4.550 nan 0.000 0.268 88 Y C -0.318 175.564 175.900 -0.031 0.000 1.142 88 Y CA -1.407 56.621 58.100 -0.120 0.000 1.193 88 Y CB -0.092 38.599 38.460 0.385 0.000 1.176 88 Y HN 0.107 8.083 8.280 -0.507 0.000 0.542 89 E N 2.667 122.683 120.200 -0.307 0.000 2.047 89 E HA -0.283 nan 4.350 nan 0.000 0.191 89 E C 1.566 178.091 176.600 -0.125 0.000 0.987 89 E CA 3.297 59.556 56.400 -0.233 0.000 0.799 89 E CB -0.467 29.098 29.700 -0.226 0.000 0.752 89 E HN 0.111 8.156 8.360 -0.358 0.100 0.449 90 S N -1.454 114.170 115.700 -0.127 0.000 2.406 90 S HA -0.193 nan 4.470 nan 0.000 0.228 90 S C 1.757 176.287 174.600 -0.117 0.000 1.020 90 S CA 2.709 60.843 58.200 -0.111 0.000 0.965 90 S CB -0.299 62.831 63.200 -0.116 0.000 0.798 90 S HN 0.420 8.638 8.310 -0.153 0.000 0.488 91 L N -1.186 119.967 121.223 -0.117 0.000 2.217 91 L HA -0.061 nan 4.340 nan 0.000 0.211 91 L C 0.960 177.773 176.870 -0.095 0.000 1.107 91 L CA 2.469 57.204 54.840 -0.175 0.000 0.783 91 L CB -0.706 41.223 42.059 -0.216 0.000 0.919 91 L HN -0.387 7.785 8.230 -0.097 0.000 0.442 92 L N -0.423 120.813 121.223 0.022 0.000 2.044 92 L HA -0.371 nan 4.340 nan 0.000 0.205 92 L C 2.042 178.917 176.870 0.008 0.000 1.075 92 L CA 3.068 57.962 54.840 0.090 0.000 0.747 92 L CB -0.839 41.318 42.059 0.163 0.000 0.903 92 L HN -0.691 7.536 8.230 0.032 0.022 0.435 93 R N -0.889 119.595 120.500 -0.027 0.000 2.082 93 R HA -0.448 nan 4.340 nan 0.000 0.234 93 R C 2.038 178.294 176.300 -0.073 0.000 1.136 93 R CA 3.957 60.031 56.100 -0.044 0.000 0.935 93 R CB -0.267 30.000 30.300 -0.056 0.000 0.842 93 R HN -0.570 7.680 8.270 -0.033 0.000 0.430 94 R N -2.013 118.420 120.500 -0.111 0.000 2.094 94 R HA -0.383 nan 4.340 nan 0.000 0.239 94 R C 2.513 178.713 176.300 -0.167 0.000 1.137 94 R CA 3.506 59.517 56.100 -0.148 0.000 0.943 94 R CB -0.407 29.768 30.300 -0.207 0.000 0.850 94 R HN -0.002 8.200 8.270 -0.114 0.000 0.433 95 S N -0.121 115.471 115.700 -0.181 0.000 2.370 95 S HA -0.301 nan 4.470 nan 0.000 0.226 95 S C 2.029 176.480 174.600 -0.249 0.000 1.033 95 S CA 3.460 61.517 58.200 -0.237 0.000 1.011 95 S CB -0.440 62.672 63.200 -0.147 0.000 0.852 95 S HN -0.340 7.766 8.310 -0.162 0.107 0.457 96 A N 1.997 124.747 122.820 -0.116 0.000 1.855 96 A HA -0.253 nan 4.320 nan 0.000 0.215 96 A C 2.061 179.618 177.584 -0.045 0.000 1.191 96 A CA 3.013 55.026 52.037 -0.041 0.000 0.613 96 A CB -0.686 18.324 19.000 0.017 0.000 0.829 96 A HN -0.020 8.084 8.150 -0.077 0.000 0.442 97 I N -1.162 119.373 120.570 -0.058 0.000 2.163 97 I HA -0.468 nan 4.170 nan 0.000 0.243 97 I C 1.840 177.918 176.117 -0.064 0.000 1.085 97 I CA 2.950 64.219 61.300 -0.052 0.000 1.347 97 I CB -0.322 37.642 38.000 -0.059 0.000 1.044 97 I HN -0.043 8.129 8.210 -0.063 0.000 0.408 98 A N -3.031 119.728 122.820 -0.102 0.000 2.016 98 A HA -0.091 nan 4.320 nan 0.000 0.217 98 A C 0.974 178.495 177.584 -0.106 0.000 1.162 98 A CA 2.006 53.978 52.037 -0.108 0.000 0.662 98 A CB 0.387 19.303 19.000 -0.139 0.000 0.812 98 A HN 0.238 8.313 8.150 -0.125 0.000 0.450 99 S N -4.227 111.397 115.700 -0.126 0.000 2.666 99 S HA 0.146 nan 4.470 nan 0.000 0.239 99 S C -0.948 173.730 174.600 0.130 0.000 1.031 99 S CA 0.023 58.190 58.200 -0.054 0.000 1.015 99 S CB 1.666 64.696 63.200 -0.284 0.000 0.981 99 S HN -0.357 7.860 8.310 -0.155 0.000 0.547 100 S N 1.825 117.580 115.700 0.090 0.000 2.594 100 S HA 0.478 nan 4.470 nan 0.000 0.296 100 S C -1.496 173.149 174.600 0.074 0.000 1.124 100 S CA -2.954 55.332 58.200 0.143 0.000 1.011 100 S CB 1.834 65.151 63.200 0.195 0.000 1.016 100 S HN -0.371 7.952 8.310 0.021 0.000 0.485 101 P HA -0.191 nan 4.420 nan 0.000 0.214 101 P C -0.186 177.134 177.300 0.035 0.000 1.163 101 P CA 2.191 65.315 63.100 0.041 0.000 0.889 101 P CB 0.240 31.964 31.700 0.041 0.000 0.790 102 D N -5.172 115.254 120.400 0.043 0.000 2.319 102 D HA -0.040 nan 4.640 nan 0.000 0.230 102 D C 0.314 176.635 176.300 0.035 0.000 1.094 102 D CA -0.859 53.162 54.000 0.035 0.000 0.856 102 D CB -0.982 39.839 40.800 0.034 0.000 0.915 102 D HN -0.169 8.233 8.370 0.054 0.000 0.517 103 R N -2.523 118.000 120.500 0.038 0.000 3.758 103 R HA -0.405 nan 4.340 nan 0.000 0.299 103 R C -0.835 175.491 176.300 0.044 0.000 1.182 103 R CA 1.068 57.186 56.100 0.031 0.000 0.809 103 R CB -2.515 27.794 30.300 0.014 0.000 1.249 103 R HN -0.295 7.791 8.270 0.042 0.209 0.497 104 C N -2.216 117.124 119.300 0.066 0.000 2.630 104 C HA 0.236 nan 4.460 nan 0.000 0.346 104 C C -1.444 173.620 174.990 0.123 0.000 1.245 104 C CA -1.514 57.550 59.018 0.077 0.000 1.804 104 C CB 1.771 29.549 27.740 0.062 0.000 2.279 104 C HN -0.514 7.898 8.230 0.073 -0.138 0.498 105 I N -0.815 119.833 120.570 0.129 0.000 2.882 105 I HA 0.159 nan 4.170 nan 0.000 0.298 105 I C -1.924 174.276 176.117 0.138 0.000 1.462 105 I CA -0.644 60.769 61.300 0.190 0.000 1.000 105 I CB 4.033 42.177 38.000 0.239 0.000 1.340 105 I HN -0.318 7.953 8.210 0.102 0.000 0.462 106 T N 6.865 121.488 114.554 0.116 0.000 2.770 106 T HA 0.493 nan 4.350 nan 0.000 0.283 106 T C -1.985 172.756 174.700 0.067 0.000 0.988 106 T CA -1.403 60.738 62.100 0.069 0.000 0.957 106 T CB 1.041 69.920 68.868 0.019 0.000 0.930 106 T HN 0.145 8.460 8.240 0.125 0.000 0.443 107 L N 6.639 127.926 121.223 0.107 0.000 2.292 107 L HA 0.640 nan 4.340 nan 0.000 0.284 107 L C -1.233 175.693 176.870 0.093 0.000 1.065 107 L CA -0.469 54.453 54.840 0.135 0.000 0.806 107 L CB 1.573 43.770 42.059 0.229 0.000 1.175 107 L HN 0.462 8.760 8.230 0.114 0.000 0.431 108 E N 7.560 127.802 120.200 0.069 0.000 2.220 108 E HA 0.381 nan 4.350 nan 0.000 0.256 108 E C -2.084 174.618 176.600 0.171 0.000 0.881 108 E CA -1.133 55.343 56.400 0.126 0.000 0.766 108 E CB 2.343 32.134 29.700 0.152 0.000 1.187 108 E HN 0.699 9.085 8.360 0.044 0.000 0.419 109 K N 2.882 123.352 120.400 0.117 0.000 2.318 109 K HA 0.527 nan 4.320 nan 0.000 0.249 109 K C -0.567 176.054 176.600 0.035 0.000 0.942 109 K CA -2.075 54.236 56.287 0.041 0.000 0.808 109 K CB 2.302 34.798 32.500 -0.008 0.000 1.189 109 K HN 0.160 8.480 8.250 0.116 0.000 0.428 110 S N 2.354 118.034 115.700 -0.033 0.000 2.549 110 S HA -0.007 nan 4.470 nan 0.000 0.283 110 S C 0.878 175.449 174.600 -0.048 0.000 1.320 110 S CA 0.620 58.797 58.200 -0.039 0.000 1.058 110 S CB 0.751 63.872 63.200 -0.132 0.000 0.882 110 S HN -0.009 8.240 8.310 -0.102 0.000 0.498 111 T N -4.182 110.365 114.554 -0.011 0.000 3.174 111 T HA 0.192 nan 4.350 nan 0.000 0.269 111 T C -1.278 173.416 174.700 -0.011 0.000 1.017 111 T CA -0.537 61.567 62.100 0.006 0.000 0.899 111 T CB -0.252 68.638 68.868 0.036 0.000 1.077 111 T HN 0.218 8.462 8.240 0.007 0.000 0.552 112 Q N -0.531 119.237 119.800 -0.054 0.000 2.451 112 Q HA 0.565 nan 4.340 nan 0.000 0.281 112 Q C -1.252 174.668 176.000 -0.134 0.000 1.099 112 Q CA -1.584 54.182 55.803 -0.062 0.000 0.806 112 Q CB 3.970 32.684 28.738 -0.040 0.000 1.419 112 Q HN -0.646 7.510 8.270 -0.078 0.068 0.427 113 S N 0.110 115.739 115.700 -0.118 0.000 2.578 113 S HA 0.520 nan 4.470 nan 0.000 0.283 113 S C 0.321 174.806 174.600 -0.193 0.000 1.195 113 S CA -0.853 57.243 58.200 -0.174 0.000 1.050 113 S CB 1.287 64.452 63.200 -0.057 0.000 1.012 113 S HN 0.715 8.886 8.310 -0.069 0.098 0.511 114 V N -4.952 114.753 119.914 -0.348 0.000 3.548 114 V HA 0.322 nan 4.120 nan 0.000 0.279 114 V C -1.104 174.679 176.094 -0.520 0.000 1.446 114 V CA -1.001 61.062 62.300 -0.395 0.000 1.023 114 V CB 0.631 32.155 31.823 -0.498 0.000 0.820 114 V HN 0.561 8.462 8.190 -0.483 0.000 0.438 115 Q N 1.352 120.840 119.800 -0.519 0.000 2.309 115 Q HA 0.157 nan 4.340 nan 0.000 0.264 115 Q C -0.590 175.444 176.000 0.057 0.000 1.008 115 Q CA -1.157 54.452 55.803 -0.323 0.000 0.853 115 Q CB 3.408 31.768 28.738 -0.631 0.000 1.314 115 Q HN -0.884 7.087 8.270 -0.497 0.000 0.448 116 G N 2.763 111.663 108.800 0.167 0.000 2.483 116 G HA2 0.207 nan 3.960 nan 0.000 0.248 116 G HA3 0.207 nan 3.960 nan 0.000 0.248 116 G C 0.337 175.305 174.900 0.113 0.000 1.248 116 G CA -2.380 42.763 45.100 0.070 0.000 0.838 116 G HN 0.312 8.745 8.290 0.238 0.000 0.566 117 P HA -0.190 nan 4.420 nan 0.000 0.219 117 P C -0.401 176.896 177.300 -0.005 0.000 1.146 117 P CA 2.230 65.327 63.100 -0.004 0.000 0.808 117 P CB 0.118 31.779 31.700 -0.065 0.000 0.779 118 N N -3.754 114.884 118.700 -0.102 0.000 2.236 118 N HA 0.156 nan 4.740 nan 0.000 0.196 118 N C -1.046 174.448 175.510 -0.028 0.000 1.114 118 N CA -0.574 52.435 53.050 -0.068 0.000 0.859 118 N CB 0.416 38.832 38.487 -0.117 0.000 0.982 118 N HN 0.229 8.436 8.380 -0.238 0.030 0.493 119 S N 0.808 116.485 115.700 -0.039 0.000 2.580 119 S HA 0.000 nan 4.470 nan 0.000 0.274 119 S C -0.277 174.426 174.600 0.172 0.000 1.329 119 S CA 0.314 58.553 58.200 0.064 0.000 1.036 119 S CB 0.717 63.979 63.200 0.102 0.000 0.919 119 S HN -0.500 7.596 8.310 -0.053 0.182 0.515 120 A N 6.103 129.029 122.820 0.177 0.000 2.793 120 A HA 0.294 nan 4.320 nan 0.000 0.301 120 A C -0.822 176.857 177.584 0.159 0.000 1.172 120 A CA -0.699 51.436 52.037 0.164 0.000 0.973 120 A CB 0.073 19.133 19.000 0.100 0.000 1.164 120 A HN 0.053 8.310 8.150 0.179 0.000 0.542 121 A N -1.639 121.294 122.820 0.189 0.000 2.460 121 A HA 0.407 nan 4.320 nan 0.000 0.258 121 A C 0.468 178.189 177.584 0.228 0.000 1.300 121 A CA -0.234 51.897 52.037 0.156 0.000 0.913 121 A CB -0.050 18.969 19.000 0.032 0.000 1.031 121 A HN -0.342 7.857 8.150 0.210 0.077 0.512 122 C N -2.236 117.209 119.300 0.243 0.000 2.393 122 C HA -0.359 nan 4.460 nan 0.000 0.276 122 C C 2.233 177.332 174.990 0.181 0.000 1.215 122 C CA 2.518 61.651 59.018 0.192 0.000 1.743 122 C CB -1.809 25.991 27.740 0.100 0.000 2.044 122 C HN 0.349 8.647 8.230 0.224 0.066 0.464 123 G N 0.616 109.542 108.800 0.209 0.000 2.440 123 G HA2 -0.327 nan 3.960 nan 0.000 0.218 123 G HA3 -0.327 nan 3.960 nan 0.000 0.218 123 G C 1.080 175.953 174.900 -0.044 0.000 1.154 123 G CA 2.221 47.313 45.100 -0.014 0.000 0.767 123 G HN 0.303 8.784 8.290 0.318 0.000 0.552 124 L N 0.497 121.722 121.223 0.003 0.000 2.141 124 L HA -0.302 nan 4.340 nan 0.000 0.209 124 L C 2.076 178.897 176.870 -0.082 0.000 1.094 124 L CA 2.213 57.013 54.840 -0.068 0.000 0.763 124 L CB -0.290 41.705 42.059 -0.107 0.000 0.908 124 L HN -0.856 7.396 8.230 0.053 0.009 0.437 125 F N -0.807 119.138 119.950 -0.007 0.000 2.293 125 F HA -0.287 nan 4.527 nan 0.000 0.300 125 F C 2.119 177.959 175.800 0.067 0.000 1.086 125 F CA 4.192 62.208 58.000 0.026 0.000 1.375 125 F CB -0.687 38.358 39.000 0.076 0.000 1.045 125 F HN -0.506 7.799 8.300 0.162 0.092 0.516 126 C N 0.130 119.578 119.300 0.247 0.000 2.457 126 C HA -0.360 nan 4.460 nan 0.000 0.278 126 C C 2.097 177.129 174.990 0.070 0.000 1.309 126 C CA 4.292 63.413 59.018 0.172 0.000 1.735 126 C CB -2.096 25.687 27.740 0.072 0.000 1.992 126 C HN -0.295 7.927 8.230 0.196 0.126 0.493 127 C N 0.902 120.196 119.300 -0.009 0.000 2.429 127 C HA -0.373 nan 4.460 nan 0.000 0.277 127 C C 1.607 176.613 174.990 0.025 0.000 1.262 127 C CA 4.899 63.890 59.018 -0.045 0.000 1.733 127 C CB -1.633 26.061 27.740 -0.077 0.000 2.010 127 C HN -0.376 7.842 8.230 -0.020 0.000 0.483 128 M N 0.625 120.235 119.600 0.016 0.000 2.159 128 M HA -0.401 nan 4.480 nan 0.000 0.263 128 M C 1.382 177.618 176.300 -0.107 0.000 1.063 128 M CA 3.910 59.166 55.300 -0.072 0.000 1.110 128 M CB 0.071 32.534 32.600 -0.229 0.000 1.374 128 M HN -0.507 7.786 8.290 0.005 0.000 0.411 129 F N 0.236 119.996 119.950 -0.316 0.000 2.186 129 F HA -0.305 nan 4.527 nan 0.000 0.299 129 F C 0.992 176.681 175.800 -0.186 0.000 1.090 129 F CA 3.530 61.262 58.000 -0.447 0.000 1.307 129 F CB 0.265 38.676 39.000 -0.983 0.000 1.019 129 F HN -0.560 7.646 8.300 -0.025 0.079 0.489 130 L N -1.501 119.650 121.223 -0.121 0.000 2.131 130 L HA -0.516 nan 4.340 nan 0.000 0.210 130 L C 1.781 178.601 176.870 -0.084 0.000 1.092 130 L CA 3.300 58.072 54.840 -0.115 0.000 0.759 130 L CB -0.828 41.225 42.059 -0.009 0.000 0.903 130 L HN 0.014 8.186 8.230 0.037 0.080 0.435 131 H N 0.386 119.384 119.070 -0.120 0.000 2.353 131 H HA -0.343 nan 4.556 nan 0.000 0.300 131 H C 1.557 176.800 175.328 -0.143 0.000 1.090 131 H CA 4.403 60.401 56.048 -0.084 0.000 1.327 131 H CB 0.605 30.408 29.762 0.068 0.000 1.383 131 H HN -0.127 8.188 8.280 0.082 0.014 0.508 132 A N -1.142 121.638 122.820 -0.067 0.000 1.933 132 A HA -0.309 nan 4.320 nan 0.000 0.218 132 A C 1.875 179.340 177.584 -0.198 0.000 1.175 132 A CA 2.872 54.909 52.037 -0.000 0.000 0.628 132 A CB -0.944 17.993 19.000 -0.105 0.000 0.814 132 A HN -0.451 7.580 8.150 -0.059 0.083 0.444 133 F N -0.195 119.399 119.950 -0.594 0.000 2.113 133 F HA -0.335 nan 4.527 nan 0.000 0.297 133 F C 0.458 175.966 175.800 -0.488 0.000 1.103 133 F CA 2.861 60.497 58.000 -0.608 0.000 1.248 133 F CB -0.014 38.552 39.000 -0.723 0.000 0.999 133 F HN -0.077 7.863 8.300 -0.438 0.097 0.475 134 A N -1.518 120.992 122.820 -0.517 0.000 1.940 134 A HA -0.231 nan 4.320 nan 0.000 0.219 134 A C 1.474 178.628 177.584 -0.716 0.000 1.176 134 A CA 2.178 53.854 52.037 -0.602 0.000 0.631 134 A CB -0.157 18.708 19.000 -0.225 0.000 0.814 134 A HN 0.127 8.108 8.150 -0.281 0.000 0.446 135 N N -4.445 113.738 118.700 -0.862 0.000 2.395 135 N HA -0.077 nan 4.740 nan 0.000 0.175 135 N C -0.179 174.462 175.510 -1.449 0.000 1.029 135 N CA 1.631 53.905 53.050 -1.294 0.000 0.897 135 N CB 1.831 39.113 38.487 -2.008 0.000 0.991 135 N HN -0.545 7.352 8.380 -0.780 0.015 0.441 136 W N -1.792 119.269 121.300 -0.397 0.000 1.713 136 W HA 0.469 nan 4.660 nan 0.000 0.303 136 W C -1.791 174.470 176.519 -0.429 0.000 0.915 136 W CA -2.401 54.745 57.345 -0.332 0.000 1.751 136 W CB -0.343 28.977 29.460 -0.234 0.000 1.955 136 W HN 0.096 7.839 8.180 -0.576 0.091 0.405 137 P HA -0.139 nan 4.420 nan 0.000 0.226 137 P C -0.425 176.780 177.300 -0.160 0.000 1.146 137 P CA 1.968 64.656 63.100 -0.685 0.000 0.773 137 P CB -0.071 31.100 31.700 -0.881 0.000 0.772 138 Q N -4.749 115.013 119.800 -0.063 0.000 2.391 138 Q HA 0.121 nan 4.340 nan 0.000 0.211 138 Q C -0.563 175.501 176.000 0.106 0.000 0.908 138 Q CA 0.861 56.699 55.803 0.058 0.000 0.920 138 Q CB 0.953 29.700 28.738 0.015 0.000 1.056 138 Q HN -0.226 7.926 8.270 -0.086 0.066 0.523 139 T N -0.682 113.904 114.554 0.052 0.000 3.734 139 T HA 0.452 nan 4.350 nan 0.000 0.238 139 T C -2.557 172.137 174.700 -0.010 0.000 1.205 139 T CA -2.940 59.188 62.100 0.046 0.000 1.606 139 T CB -0.386 68.499 68.868 0.029 0.000 0.832 139 T HN -0.431 7.726 8.240 0.034 0.103 0.655 140 P HA 0.165 nan 4.420 nan 0.000 0.224 140 P C 0.305 177.569 177.300 -0.060 0.000 1.157 140 P CA 1.432 64.415 63.100 -0.194 0.000 0.799 140 P CB 0.451 31.864 31.700 -0.479 0.000 0.809 141 M N -4.041 115.596 119.600 0.062 0.000 2.132 141 M HA -0.129 nan 4.480 nan 0.000 0.263 141 M C 0.518 176.850 176.300 0.052 0.000 1.065 141 M CA 1.664 57.054 55.300 0.149 0.000 1.122 141 M CB -0.249 32.456 32.600 0.175 0.000 1.365 141 M HN -0.072 8.234 8.290 0.026 0.000 0.411 142 D N -5.103 115.309 120.400 0.020 0.000 2.692 142 D HA 0.243 nan 4.640 nan 0.000 0.303 142 D C -2.014 174.260 176.300 -0.043 0.000 1.278 142 D CA -0.413 53.543 54.000 -0.074 0.000 0.852 142 D CB 2.341 43.067 40.800 -0.124 0.000 1.375 142 D HN -0.994 7.409 8.370 0.054 0.000 0.453 143 H N -3.632 115.360 119.070 -0.129 0.000 2.826 143 H HA -0.351 nan 4.556 nan 0.000 0.306 143 H C -1.816 173.333 175.328 -0.299 0.000 1.235 143 H CA 1.339 57.286 56.048 -0.169 0.000 1.150 143 H CB -1.776 27.915 29.762 -0.118 0.000 1.409 143 H HN -0.056 8.073 8.280 -0.408 -0.094 0.420 144 N N -4.605 113.900 118.700 -0.326 0.000 2.484 144 N HA 0.218 nan 4.740 nan 0.000 0.269 144 N C -2.459 172.675 175.510 -0.626 0.000 1.237 144 N CA -2.511 50.121 53.050 -0.697 0.000 0.838 144 N CB 1.329 39.264 38.487 -0.920 0.000 1.593 144 N HN -0.633 7.760 8.380 -0.279 -0.180 0.485 145 P HA -0.234 nan 4.420 nan 0.000 0.218 145 P C 0.132 177.316 177.300 -0.193 0.000 1.154 145 P CA 2.647 65.526 63.100 -0.369 0.000 0.872 145 P CB -0.030 31.523 31.700 -0.246 0.000 0.790 146 T N -2.244 112.214 114.554 -0.161 0.000 2.698 146 T HA -0.147 nan 4.350 nan 0.000 0.260 146 T C 2.277 176.835 174.700 -0.238 0.000 1.044 146 T CA 3.219 65.241 62.100 -0.130 0.000 1.149 146 T CB -0.391 68.508 68.868 0.051 0.000 0.864 146 T HN -0.327 7.724 8.240 -0.295 0.012 0.419 147 M N -0.049 119.430 119.600 -0.202 0.000 2.557 147 M HA -0.043 nan 4.480 nan 0.000 0.259 147 M C 2.038 178.244 176.300 -0.157 0.000 1.086 147 M CA 1.527 56.724 55.300 -0.170 0.000 1.096 147 M CB -1.505 31.018 32.600 -0.128 0.000 1.424 147 M HN -0.189 7.982 8.290 -0.198 0.000 0.488 148 N N 0.670 119.263 118.700 -0.179 0.000 2.512 148 N HA -0.136 nan 4.740 nan 0.000 0.183 148 N C 1.155 176.597 175.510 -0.114 0.000 1.073 148 N CA 2.120 55.077 53.050 -0.157 0.000 0.911 148 N CB -0.553 37.834 38.487 -0.166 0.000 0.964 148 N HN -0.161 8.051 8.380 -0.208 0.042 0.447 149 L N -2.967 118.187 121.223 -0.114 0.000 2.291 149 L HA -0.120 nan 4.340 nan 0.000 0.214 149 L C -0.488 176.347 176.870 -0.059 0.000 1.120 149 L CA 1.060 55.851 54.840 -0.081 0.000 0.799 149 L CB 0.255 42.255 42.059 -0.098 0.000 0.925 149 L HN -0.580 7.397 8.230 -0.145 0.165 0.446 150 I N -8.720 111.814 120.570 -0.060 0.000 2.846 150 I HA 0.435 nan 4.170 nan 0.000 0.307 150 I C -1.101 174.995 176.117 -0.036 0.000 1.053 150 I CA -2.447 58.842 61.300 -0.019 0.000 1.050 150 I CB 3.053 41.075 38.000 0.037 0.000 1.239 150 I HN -0.748 7.266 8.210 -0.085 0.145 0.439 151 T N 4.315 118.854 114.554 -0.025 0.000 2.807 151 T HA 0.246 nan 4.350 nan 0.000 0.279 151 T C -0.444 174.234 174.700 -0.038 0.000 0.993 151 T CA -0.568 61.511 62.100 -0.035 0.000 0.970 151 T CB 1.722 70.574 68.868 -0.027 0.000 0.950 151 T HN 0.476 9.134 8.240 -0.009 -0.424 0.441 152 G N 1.967 110.743 108.800 -0.041 0.000 2.444 152 G HA2 0.162 nan 3.960 nan 0.000 0.268 152 G HA3 0.162 nan 3.960 nan 0.000 0.268 152 G C -1.736 173.145 174.900 -0.031 0.000 1.203 152 G CA -0.278 44.795 45.100 -0.045 0.000 0.835 152 G HN 0.090 8.354 8.290 -0.043 0.000 0.543 153 V N 2.944 122.840 119.914 -0.031 0.000 2.588 153 V HA 0.325 nan 4.120 nan 0.000 0.304 153 V C -2.187 173.904 176.094 -0.006 0.000 1.042 153 V CA -3.308 58.986 62.300 -0.010 0.000 0.877 153 V CB 4.045 35.870 31.823 0.003 0.000 0.996 153 V HN 0.559 8.616 8.190 -0.049 0.104 0.425 154 P HA -0.055 nan 4.420 nan 0.000 0.261 154 P C -0.248 177.066 177.300 0.023 0.000 1.173 154 P CA 0.606 63.715 63.100 0.015 0.000 0.760 154 P CB 0.396 32.107 31.700 0.019 0.000 0.783 155 N N 5.779 124.500 118.700 0.035 0.000 2.137 155 N HA -0.432 nan 4.740 nan 0.000 0.190 155 N C 1.541 177.098 175.510 0.078 0.000 1.017 155 N CA 3.655 56.744 53.050 0.064 0.000 0.859 155 N CB -0.021 38.539 38.487 0.121 0.000 1.002 155 N HN 0.403 8.804 8.380 0.034 0.000 0.428 156 S N 0.057 115.793 115.700 0.060 0.000 2.440 156 S HA -0.266 nan 4.470 nan 0.000 0.238 156 S C 1.049 175.669 174.600 0.034 0.000 1.010 156 S CA 2.743 60.969 58.200 0.044 0.000 0.972 156 S CB -0.762 62.457 63.200 0.031 0.000 0.774 156 S HN 0.242 8.569 8.310 0.054 0.016 0.501 157 M N 0.416 120.035 119.600 0.033 0.000 2.453 157 M HA 0.118 nan 4.480 nan 0.000 0.239 157 M C 1.399 177.719 176.300 0.034 0.000 1.151 157 M CA 0.026 55.343 55.300 0.029 0.000 0.989 157 M CB 0.213 32.828 32.600 0.026 0.000 1.548 157 M HN -0.389 7.759 8.290 0.035 0.163 0.479 158 L N 1.937 123.182 121.223 0.037 0.000 2.043 158 L HA -0.335 nan 4.340 nan 0.000 0.212 158 L C -0.112 176.777 176.870 0.033 0.000 1.075 158 L CA 3.123 57.985 54.840 0.037 0.000 0.752 158 L CB -0.161 41.912 42.059 0.023 0.000 0.891 158 L HN -0.287 7.802 8.230 0.043 0.167 0.432 159 N N -2.646 116.065 118.700 0.019 0.000 2.336 159 N HA 0.019 nan 4.740 nan 0.000 0.189 159 N C -0.656 174.869 175.510 0.026 0.000 1.113 159 N CA 0.292 53.350 53.050 0.014 0.000 0.858 159 N CB 0.172 38.656 38.487 -0.005 0.000 0.970 159 N HN 0.044 8.434 8.380 0.017 0.000 0.471 160 S N 2.395 118.114 115.700 0.032 0.000 2.481 160 S HA 0.139 nan 4.470 nan 0.000 0.282 160 S C -1.588 173.038 174.600 0.044 0.000 1.243 160 S CA -2.039 56.180 58.200 0.032 0.000 1.078 160 S CB 0.687 63.905 63.200 0.029 0.000 0.916 160 S HN -0.501 7.640 8.310 0.033 0.188 0.495 161 P HA 0.143 nan 4.420 nan 0.000 0.268 161 P C -1.494 175.832 177.300 0.042 0.000 1.541 161 P CA 0.028 63.158 63.100 0.050 0.000 1.093 161 P CB -0.139 31.586 31.700 0.042 0.000 1.551 162 Q N 2.900 122.728 119.800 0.047 0.000 1.830 162 Q HA -0.012 nan 4.340 nan 0.000 0.149 162 Q C 0.137 176.161 176.000 0.040 0.000 0.679 162 Q CA 1.201 57.026 55.803 0.036 0.000 0.791 162 Q CB 1.501 30.256 28.738 0.029 0.000 1.115 162 Q HN 0.044 8.421 8.270 0.059 -0.071 0.327 163 V N -4.414 115.530 119.914 0.049 0.000 3.647 163 V HA 0.409 nan 4.120 nan 0.000 0.279 163 V C 1.318 177.461 176.094 0.081 0.000 1.314 163 V CA 0.636 62.967 62.300 0.052 0.000 1.125 163 V CB -0.332 31.518 31.823 0.046 0.000 0.907 163 V HN -0.540 7.681 8.190 0.051 0.000 0.434 164 Q N 1.244 121.108 119.800 0.107 0.000 2.112 164 Q HA -0.120 nan 4.340 nan 0.000 0.206 164 Q C -0.571 175.502 176.000 0.123 0.000 0.987 164 Q CA 3.303 59.216 55.803 0.183 0.000 0.858 164 Q CB -3.152 25.710 28.738 0.207 0.000 0.905 164 Q HN -0.064 8.289 8.270 0.090 -0.029 0.420 165 P HA -0.063 nan 4.420 nan 0.000 0.220 165 P C 1.433 178.720 177.300 -0.022 0.000 1.148 165 P CA 2.661 65.754 63.100 -0.013 0.000 0.803 165 P CB -0.628 31.070 31.700 -0.002 0.000 0.782 166 T N 2.081 116.644 114.554 0.014 0.000 2.777 166 T HA -0.166 nan 4.350 nan 0.000 0.266 166 T C 2.364 177.081 174.700 0.028 0.000 1.040 166 T CA 4.957 67.065 62.100 0.013 0.000 1.141 166 T CB -0.411 68.469 68.868 0.020 0.000 0.868 166 T HN -0.368 7.775 8.240 0.032 0.116 0.444 167 L N 0.194 121.466 121.223 0.083 0.000 2.141 167 L HA -0.346 nan 4.340 nan 0.000 0.209 167 L C 1.945 178.899 176.870 0.140 0.000 1.094 167 L CA 3.233 58.180 54.840 0.179 0.000 0.763 167 L CB -0.701 41.548 42.059 0.316 0.000 0.908 167 L HN -0.305 7.907 8.230 0.099 0.077 0.437 168 R N -1.226 119.146 120.500 -0.214 0.000 2.093 168 R HA -0.268 nan 4.340 nan 0.000 0.224 168 R C 1.932 178.076 176.300 -0.260 0.000 1.101 168 R CA 3.228 58.905 56.100 -0.704 0.000 0.979 168 R CB -0.175 29.499 30.300 -1.044 0.000 0.877 168 R HN -0.041 8.139 8.270 -0.150 0.000 0.441 169 R N -0.674 119.744 120.500 -0.137 0.000 2.083 169 R HA -0.373 nan 4.340 nan 0.000 0.237 169 R C 2.025 178.312 176.300 -0.022 0.000 1.137 169 R CA 3.605 59.667 56.100 -0.064 0.000 0.951 169 R CB -0.437 29.840 30.300 -0.038 0.000 0.851 169 R HN -0.298 7.895 8.270 -0.129 0.000 0.434 170 N N -1.041 117.674 118.700 0.025 0.000 2.091 170 N HA -0.364 nan 4.740 nan 0.000 0.193 170 N C 2.372 177.940 175.510 0.096 0.000 1.021 170 N CA 3.279 56.389 53.050 0.100 0.000 0.862 170 N CB -0.615 37.975 38.487 0.172 0.000 1.018 170 N HN -0.063 8.330 8.380 0.021 0.000 0.429 171 Q N 0.011 119.848 119.800 0.063 0.000 2.172 171 Q HA -0.258 nan 4.340 nan 0.000 0.200 171 Q C 2.147 177.963 176.000 -0.308 0.000 0.964 171 Q CA 3.305 58.997 55.803 -0.185 0.000 0.855 171 Q CB 0.009 28.711 28.738 -0.060 0.000 0.918 171 Q HN -0.521 7.706 8.270 0.086 0.094 0.444 172 E N 0.619 120.762 120.200 -0.094 0.000 2.051 172 E HA -0.405 nan 4.350 nan 0.000 0.192 172 E C 2.672 179.274 176.600 0.003 0.000 0.991 172 E CA 3.345 59.757 56.400 0.018 0.000 0.799 172 E CB -0.264 29.448 29.700 0.020 0.000 0.748 172 E HN -0.271 7.937 8.360 -0.072 0.109 0.449 173 Q N -1.651 118.131 119.800 -0.030 0.000 2.124 173 Q HA -0.257 nan 4.340 nan 0.000 0.202 173 Q C 2.732 178.707 176.000 -0.042 0.000 0.977 173 Q CA 2.130 57.925 55.803 -0.014 0.000 0.850 173 Q CB -0.588 28.142 28.738 -0.014 0.000 0.901 173 Q HN 0.098 8.348 8.270 -0.033 0.000 0.429 174 L N 0.812 121.926 121.223 -0.182 0.000 1.970 174 L HA -0.382 nan 4.340 nan 0.000 0.212 174 L C 1.612 178.351 176.870 -0.219 0.000 1.071 174 L CA 3.334 57.985 54.840 -0.315 0.000 0.751 174 L CB -0.563 41.038 42.059 -0.763 0.000 0.889 174 L HN -0.167 7.853 8.230 -0.205 0.087 0.432 175 Y N -2.948 117.235 120.300 -0.196 0.000 2.114 175 Y HA -0.535 nan 4.550 nan 0.000 0.282 175 Y C 2.402 178.169 175.900 -0.222 0.000 1.165 175 Y CA 2.305 60.260 58.100 -0.242 0.000 1.148 175 Y CB -1.106 37.359 38.460 0.009 0.000 0.972 175 Y HN -0.046 7.955 8.280 -0.466 0.000 0.504 176 S N -0.664 115.091 115.700 0.090 0.000 2.402 176 S HA -0.346 nan 4.470 nan 0.000 0.229 176 S C 1.858 176.463 174.600 0.007 0.000 1.021 176 S CA 3.304 61.536 58.200 0.053 0.000 0.974 176 S CB -0.680 62.559 63.200 0.064 0.000 0.800 176 S HN -0.146 8.229 8.310 0.107 0.000 0.484 177 F N 3.960 123.845 119.950 -0.108 0.000 2.146 177 F HA -0.231 nan 4.527 nan 0.000 0.298 177 F C 1.009 176.766 175.800 -0.072 0.000 1.096 177 F CA 3.311 61.274 58.000 -0.062 0.000 1.275 177 F CB 0.357 39.310 39.000 -0.078 0.000 1.008 177 F HN -0.236 8.072 8.300 0.154 0.085 0.480 178 L N -1.775 119.265 121.223 -0.304 0.000 2.093 178 L HA -0.457 nan 4.340 nan 0.000 0.208 178 L C 2.162 178.828 176.870 -0.341 0.000 1.085 178 L CA 3.134 57.675 54.840 -0.498 0.000 0.755 178 L CB -0.581 40.978 42.059 -0.834 0.000 0.904 178 L HN 0.081 8.220 8.230 -0.152 0.000 0.435 179 E N -1.030 119.029 120.200 -0.235 0.000 2.085 179 E HA -0.382 nan 4.350 nan 0.000 0.194 179 E C 2.865 179.415 176.600 -0.083 0.000 0.994 179 E CA 3.657 60.092 56.400 0.059 0.000 0.801 179 E CB -0.604 29.153 29.700 0.095 0.000 0.743 179 E HN 0.011 8.099 8.360 -0.304 0.090 0.453 180 R N -2.046 118.302 120.500 -0.253 0.000 2.073 180 R HA -0.211 nan 4.340 nan 0.000 0.229 180 R C 3.043 179.018 176.300 -0.542 0.000 1.120 180 R CA 2.967 58.810 56.100 -0.429 0.000 0.967 180 R CB 0.311 30.230 30.300 -0.634 0.000 0.862 180 R HN -0.079 7.952 8.270 -0.260 0.083 0.436 181 H N -4.485 114.370 119.070 -0.358 0.000 2.586 181 H HA 0.119 nan 4.556 nan 0.000 0.273 181 H C -0.174 175.033 175.328 -0.201 0.000 0.997 181 H CA 0.373 56.222 56.048 -0.331 0.000 1.177 181 H CB 0.679 30.090 29.762 -0.586 0.000 1.471 181 H HN -0.441 7.519 8.280 -0.533 0.000 0.538 182 S N 1.011 116.690 115.700 -0.035 0.000 2.718 182 S HA 0.450 nan 4.470 nan 0.000 0.294 182 S C -2.273 172.412 174.600 0.142 0.000 1.157 182 S CA -3.561 54.682 58.200 0.072 0.000 1.121 182 S CB 1.046 64.314 63.200 0.113 0.000 1.015 182 S HN -0.117 8.147 8.310 -0.077 0.000 0.479 183 P HA -0.247 nan 4.420 nan 0.000 0.216 183 P C 0.430 177.825 177.300 0.158 0.000 1.150 183 P CA 2.230 65.392 63.100 0.104 0.000 0.837 183 P CB 0.109 31.860 31.700 0.085 0.000 0.786 184 Y N -2.194 118.167 120.300 0.102 0.000 2.181 184 Y HA -0.413 nan 4.550 nan 0.000 0.288 184 Y C 1.472 177.488 175.900 0.194 0.000 1.146 184 Y CA 3.887 62.063 58.100 0.126 0.000 1.164 184 Y CB 0.173 38.634 38.460 0.001 0.000 0.982 184 Y HN -0.238 8.486 8.280 0.291 -0.270 0.515 185 F N -0.725 119.336 119.950 0.186 0.000 2.084 185 F HA -0.430 nan 4.527 nan 0.000 0.296 185 F C 2.068 177.885 175.800 0.028 0.000 1.111 185 F CA 3.691 61.756 58.000 0.107 0.000 1.224 185 F CB 0.215 39.269 39.000 0.091 0.000 0.991 185 F HN -0.779 7.709 8.300 0.457 0.086 0.471 186 R N -0.934 119.650 120.500 0.141 0.000 2.112 186 R HA -0.496 nan 4.340 nan 0.000 0.242 186 R C 2.551 178.759 176.300 -0.154 0.000 1.137 186 R CA 3.552 59.655 56.100 0.005 0.000 0.944 186 R CB -0.278 30.046 30.300 0.039 0.000 0.857 186 R HN 0.388 8.823 8.270 0.275 0.000 0.435 187 S N -1.827 113.787 115.700 -0.144 0.000 2.727 187 S HA -0.053 nan 4.470 nan 0.000 0.226 187 S C 0.367 174.555 174.600 -0.687 0.000 0.963 187 S CA 1.889 59.894 58.200 -0.326 0.000 0.950 187 S CB -0.536 62.492 63.200 -0.287 0.000 0.779 187 S HN -0.070 8.213 8.310 -0.043 0.000 0.532 188 H N -1.996 116.807 119.070 -0.445 0.000 3.394 188 H HA 0.367 nan 4.556 nan 0.000 0.256 188 H C 0.186 175.185 175.328 -0.548 0.000 1.180 188 H CA -0.618 55.148 56.048 -0.472 0.000 1.064 188 H CB 0.323 29.737 29.762 -0.580 0.000 1.854 188 H HN -0.038 7.813 8.280 -0.330 0.232 0.731 189 S N 3.394 118.744 115.700 -0.583 0.000 2.414 189 S HA -0.545 nan 4.470 nan 0.000 0.238 189 S C 1.331 175.670 174.600 -0.435 0.000 1.055 189 S CA 4.862 62.633 58.200 -0.715 0.000 1.174 189 S CB -0.429 62.510 63.200 -0.435 0.000 1.087 189 S HN -0.502 7.510 8.310 -0.497 0.000 0.428 190 A N -0.534 122.121 122.820 -0.274 0.000 1.927 190 A HA -0.396 nan 4.320 nan 0.000 0.220 190 A C 2.523 180.022 177.584 -0.141 0.000 1.185 190 A CA 2.904 54.834 52.037 -0.177 0.000 0.639 190 A CB -0.884 18.037 19.000 -0.131 0.000 0.820 190 A HN 0.503 8.497 8.150 -0.260 0.000 0.451 191 Q N -1.255 118.461 119.800 -0.140 0.000 2.016 191 Q HA -0.290 nan 4.340 nan 0.000 0.200 191 Q C 2.573 178.536 176.000 -0.063 0.000 0.978 191 Q CA 3.147 58.908 55.803 -0.071 0.000 0.833 191 Q CB -0.092 28.623 28.738 -0.039 0.000 0.895 191 Q HN -0.602 7.550 8.270 -0.177 0.012 0.427 192 I N 0.298 120.795 120.570 -0.122 0.000 2.142 192 I HA -0.595 nan 4.170 nan 0.000 0.240 192 I C 2.067 178.171 176.117 -0.023 0.000 1.078 192 I CA 3.800 65.072 61.300 -0.046 0.000 1.343 192 I CB -0.354 37.609 38.000 -0.062 0.000 1.046 192 I HN 0.083 8.169 8.210 -0.206 0.000 0.405 193 R N -1.818 118.574 120.500 -0.180 0.000 2.096 193 R HA -0.444 nan 4.340 nan 0.000 0.240 193 R C 1.954 178.234 176.300 -0.033 0.000 1.139 193 R CA 3.625 59.561 56.100 -0.274 0.000 0.952 193 R CB -0.305 29.724 30.300 -0.451 0.000 0.854 193 R HN 0.324 8.420 8.270 -0.289 0.000 0.436 194 S N -2.629 113.061 115.700 -0.016 0.000 2.402 194 S HA -0.213 nan 4.470 nan 0.000 0.229 194 S C 1.679 176.347 174.600 0.113 0.000 1.021 194 S CA 2.589 60.842 58.200 0.088 0.000 0.974 194 S CB 0.170 63.410 63.200 0.066 0.000 0.800 194 S HN -0.528 7.742 8.310 -0.067 0.000 0.484 195 A N -1.465 121.352 122.820 -0.005 0.000 2.067 195 A HA -0.026 nan 4.320 nan 0.000 0.217 195 A C 0.882 178.197 177.584 -0.448 0.000 1.156 195 A CA 2.168 54.121 52.037 -0.140 0.000 0.683 195 A CB -0.016 18.977 19.000 -0.011 0.000 0.808 195 A HN -0.127 7.912 8.150 -0.000 0.110 0.455 196 T N -6.313 108.137 114.554 -0.174 0.000 3.252 196 T HA 0.261 nan 4.350 nan 0.000 0.286 196 T C -0.039 174.746 174.700 0.140 0.000 1.013 196 T CA -2.219 59.858 62.100 -0.039 0.000 0.914 196 T CB -0.376 68.593 68.868 0.169 0.000 1.131 196 T HN -0.200 7.874 8.240 -0.030 0.147 0.529 197 S N 2.571 118.363 115.700 0.153 0.000 2.549 197 S HA -0.271 nan 4.470 nan 0.000 0.278 197 S C 1.253 176.079 174.600 0.378 0.000 1.344 197 S CA 0.549 58.962 58.200 0.355 0.000 1.025 197 S CB 0.777 64.212 63.200 0.392 0.000 0.851 197 S HN -0.315 7.997 8.310 0.003 0.000 0.530 198 F N 3.228 123.325 119.950 0.245 0.000 2.216 198 F HA -0.211 nan 4.527 nan 0.000 0.300 198 F C -1.082 174.833 175.800 0.191 0.000 1.085 198 F CA 2.558 60.678 58.000 0.200 0.000 1.326 198 F CB 0.455 39.558 39.000 0.171 0.000 1.027 198 F HN 0.498 9.130 8.300 0.554 0.000 0.497 199 C N -7.457 111.973 119.300 0.216 0.000 3.125 199 C HA 0.304 nan 4.460 nan 0.000 0.284 199 C C 1.448 176.513 174.990 0.124 0.000 1.386 199 C CA -3.575 55.502 59.018 0.098 0.000 1.763 199 C CB -1.401 26.447 27.740 0.179 0.000 2.377 199 C HN -0.543 7.861 8.230 0.348 0.034 0.620 200 H N 3.867 122.986 119.070 0.082 0.000 2.431 200 H HA -0.279 nan 4.556 nan 0.000 0.297 200 H C 0.511 175.876 175.328 0.062 0.000 1.115 200 H CA 3.540 59.640 56.048 0.086 0.000 1.277 200 H CB 0.260 30.090 29.762 0.113 0.000 1.372 200 H HN -0.566 7.721 8.280 0.316 0.183 0.516 201 L N -4.473 116.827 121.223 0.128 0.000 2.857 201 L HA 0.157 nan 4.340 nan 0.000 0.249 201 L C -0.538 176.348 176.870 0.026 0.000 1.172 201 L CA -0.576 54.309 54.840 0.075 0.000 0.980 201 L CB 0.827 42.952 42.059 0.110 0.000 1.299 201 L HN -0.415 7.861 8.230 0.132 0.034 0.535 202 K N 1.275 121.683 120.400 0.012 0.000 2.489 202 K HA -0.183 nan 4.320 nan 0.000 0.278 202 K C -0.582 176.018 176.600 -0.001 0.000 1.000 202 K CA 0.443 56.731 56.287 0.001 0.000 1.012 202 K CB 0.534 33.039 32.500 0.008 0.000 0.903 202 K HN -0.527 7.569 8.250 0.020 0.167 0.485 203 N N 4.697 123.395 118.700 -0.003 0.000 2.479 203 N HA 0.011 nan 4.740 nan 0.000 0.257 203 N C -0.252 175.257 175.510 -0.002 0.000 1.232 203 N CA 0.973 54.021 53.050 -0.004 0.000 0.920 203 N CB 0.686 39.169 38.487 -0.007 0.000 1.105 203 N HN 0.224 8.601 8.380 -0.005 0.000 0.444 204 M N 0.000 119.599 119.600 -0.002 0.000 2.572 204 M HA 0.000 nan 4.480 nan 0.000 0.227 204 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 204 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 204 M HN 0.000 8.288 8.290 -0.004 0.000 0.411