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 1q1f_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPESELIRQS WRVVSRSPLE HGTVLFARLF ALEPSLLPLF QYNGRQFSSP DATA SEQUENCE EDSLSSPEFL DHIRKVMLVI DAAVTNVEDL SSLEEYLTSL GRKHRAVGVR DATA SEQUENCE LSSFSTVGES LLYMLEKSLG PDFTPATRTA WSRLYGAVVQ AMSRGWDG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.274 176.300 -0.044 0.000 0.893 3 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 3 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 4 P HA -0.011 nan 4.420 nan 0.000 0.261 4 P C 0.302 177.576 177.300 -0.043 0.000 1.268 4 P CA 0.548 63.627 63.100 -0.035 0.000 0.833 4 P CB 0.417 32.101 31.700 -0.027 0.000 1.231 5 E N -0.558 119.607 120.200 -0.058 0.000 2.474 5 E HA 0.097 4.448 4.350 0.001 0.000 0.195 5 E C 1.045 177.577 176.600 -0.113 0.000 1.039 5 E CA 0.047 56.402 56.400 -0.075 0.000 0.881 5 E CB -0.181 29.474 29.700 -0.074 0.000 0.970 5 E HN -0.068 nan 8.360 nan 0.000 0.486 6 S N 1.118 116.756 115.700 -0.103 0.000 2.383 6 S HA -0.130 4.341 4.470 0.001 0.000 0.227 6 S C 1.693 176.238 174.600 -0.092 0.000 1.026 6 S CA 1.353 59.481 58.200 -0.120 0.000 0.981 6 S CB -0.080 63.066 63.200 -0.089 0.000 0.818 6 S HN 0.238 nan 8.310 nan 0.000 0.472 7 E N 1.545 121.713 120.200 -0.054 0.000 2.152 7 E HA 0.065 4.415 4.350 0.001 0.000 0.192 7 E C 1.805 178.403 176.600 -0.004 0.000 0.983 7 E CA 0.621 57.009 56.400 -0.020 0.000 0.818 7 E CB -0.354 29.341 29.700 -0.009 0.000 0.758 7 E HN 0.445 nan 8.360 nan 0.000 0.467 8 L N -0.193 121.018 121.223 -0.021 0.000 2.083 8 L HA -0.139 4.201 4.340 0.001 0.000 0.209 8 L C 2.292 179.187 176.870 0.042 0.000 1.083 8 L CA 0.908 55.756 54.840 0.014 0.000 0.752 8 L CB -0.342 41.713 42.059 -0.006 0.000 0.899 8 L HN 0.178 nan 8.230 nan 0.000 0.433 9 I N -0.739 119.768 120.570 -0.106 0.000 2.233 9 I HA -0.234 3.937 4.170 0.001 0.000 0.243 9 I C 2.747 178.895 176.117 0.051 0.000 1.093 9 I CA 0.918 62.068 61.300 -0.251 0.000 1.380 9 I CB -0.102 37.511 38.000 -0.645 0.000 1.067 9 I HN 0.095 nan 8.210 nan 0.000 0.413 10 R N 0.500 121.017 120.500 0.028 0.000 2.081 10 R HA -0.162 4.178 4.340 0.001 0.000 0.235 10 R C 2.266 178.686 176.300 0.200 0.000 1.131 10 R CA 1.507 57.684 56.100 0.129 0.000 0.960 10 R CB -0.343 29.994 30.300 0.063 0.000 0.856 10 R HN 0.397 nan 8.270 nan 0.000 0.436 11 Q N -0.849 119.042 119.800 0.151 0.000 2.123 11 Q HA -0.091 4.249 4.340 0.001 0.000 0.199 11 Q C 1.953 178.070 176.000 0.195 0.000 0.966 11 Q CA 1.766 57.652 55.803 0.139 0.000 0.845 11 Q CB 0.104 28.899 28.738 0.097 0.000 0.907 11 Q HN 0.444 nan 8.270 nan 0.000 0.439 12 S N -0.393 115.486 115.700 0.299 0.000 2.406 12 S HA -0.124 4.347 4.470 0.001 0.000 0.228 12 S C 1.503 176.357 174.600 0.423 0.000 1.020 12 S CA 0.179 58.604 58.200 0.375 0.000 0.965 12 S CB -0.588 62.965 63.200 0.587 0.000 0.798 12 S HN 0.557 nan 8.310 nan 0.000 0.488 13 W N 4.008 125.497 121.300 0.315 0.000 2.467 13 W HA -0.103 4.557 4.660 0.000 0.000 0.275 13 W C 2.393 178.964 176.519 0.088 0.000 1.239 13 W CA 1.109 58.608 57.345 0.257 0.000 1.266 13 W CB -0.056 29.623 29.460 0.366 0.000 1.112 13 W HN 0.481 nan 8.180 nan 0.000 0.576 14 R N 0.459 121.007 120.500 0.080 0.000 2.096 14 R HA -0.180 4.160 4.340 0.001 0.000 0.235 14 R C 2.047 178.238 176.300 -0.181 0.000 1.127 14 R CA 1.772 57.831 56.100 -0.068 0.000 0.968 14 R CB -1.533 28.778 30.300 0.019 0.000 0.861 14 R HN 0.075 nan 8.270 nan 0.000 0.440 15 V N 1.343 121.169 119.914 -0.147 0.000 2.324 15 V HA -0.222 3.898 4.120 0.001 0.000 0.250 15 V C 2.228 178.084 176.094 -0.396 0.000 1.060 15 V CA 2.154 64.339 62.300 -0.191 0.000 1.042 15 V CB 0.035 31.784 31.823 -0.123 0.000 0.650 15 V HN 0.491 nan 8.190 nan 0.000 0.450 16 V N -0.785 118.746 119.914 -0.637 0.000 2.992 16 V HA 0.034 4.154 4.120 0.001 0.000 0.250 16 V C 2.416 177.965 176.094 -0.908 0.000 1.090 16 V CA 1.748 63.381 62.300 -1.112 0.000 1.101 16 V CB -0.153 30.959 31.823 -1.186 0.000 0.743 16 V HN 0.724 nan 8.190 nan 0.000 0.468 17 S N 0.681 115.772 115.700 -1.015 0.000 2.515 17 S HA -0.059 4.412 4.470 0.001 0.000 0.231 17 S C 1.975 176.354 174.600 -0.370 0.000 0.987 17 S CA 0.995 58.659 58.200 -0.893 0.000 0.936 17 S CB -0.696 61.892 63.200 -1.019 0.000 0.766 17 S HN 0.703 nan 8.310 nan 0.000 0.528 18 R N 0.870 121.204 120.500 -0.277 0.000 2.189 18 R HA 0.202 4.542 4.340 0.001 0.000 0.218 18 R C 0.229 176.487 176.300 -0.069 0.000 1.074 18 R CA 0.855 56.878 56.100 -0.129 0.000 0.991 18 R CB -0.084 30.160 30.300 -0.094 0.000 0.883 18 R HN 0.284 nan 8.270 nan 0.000 0.457 19 S N 0.578 116.252 115.700 -0.043 0.000 2.235 19 S HA 0.194 4.665 4.470 0.001 0.000 0.152 19 S C -2.044 172.615 174.600 0.099 0.000 1.649 19 S CA -0.992 57.241 58.200 0.055 0.000 1.277 19 S CB 1.525 64.797 63.200 0.119 0.000 1.299 19 S HN 0.049 nan 8.310 nan 0.000 0.388 20 P HA -0.093 nan 4.420 nan 0.000 0.217 20 P C 1.576 178.911 177.300 0.059 0.000 1.150 20 P CA 0.496 63.611 63.100 0.025 0.000 0.832 20 P CB 0.233 31.952 31.700 0.032 0.000 0.787 21 L N 0.646 121.887 121.223 0.030 0.000 2.027 21 L HA -0.092 4.249 4.340 0.001 0.000 0.206 21 L C 2.625 179.493 176.870 -0.004 0.000 1.074 21 L CA 1.879 56.728 54.840 0.015 0.000 0.745 21 L CB -1.376 40.682 42.059 -0.002 0.000 0.898 21 L HN -0.088 nan 8.230 nan 0.000 0.433 22 E N -1.216 118.953 120.200 -0.053 0.000 2.058 22 E HA -0.309 4.042 4.350 0.001 0.000 0.194 22 E C 2.067 178.535 176.600 -0.219 0.000 0.997 22 E CA 1.919 58.222 56.400 -0.163 0.000 0.801 22 E CB -0.240 29.296 29.700 -0.272 0.000 0.746 22 E HN 0.715 nan 8.360 nan 0.000 0.450 23 H N -0.895 118.142 119.070 -0.054 0.000 2.395 23 H HA 0.035 4.591 4.556 0.000 0.000 0.299 23 H C 2.011 177.334 175.328 -0.008 0.000 1.070 23 H CA 1.350 57.358 56.048 -0.067 0.000 1.356 23 H CB -0.312 29.366 29.762 -0.138 0.000 1.401 23 H HN 0.337 nan 8.280 nan 0.000 0.524 24 G N -0.702 108.182 108.800 0.140 0.000 2.432 24 G HA2 -0.241 3.720 3.960 0.001 0.000 0.219 24 G HA3 -0.241 3.720 3.960 0.001 0.000 0.219 24 G C 1.664 176.701 174.900 0.229 0.000 1.135 24 G CA 1.348 46.564 45.100 0.193 0.000 0.767 24 G HN 0.338 nan 8.290 nan 0.000 0.550 25 T N 0.734 115.366 114.554 0.130 0.000 2.788 25 T HA -0.095 4.256 4.350 0.001 0.000 0.268 25 T C 2.576 177.346 174.700 0.118 0.000 1.044 25 T CA 1.126 63.309 62.100 0.137 0.000 1.139 25 T CB -0.160 68.742 68.868 0.058 0.000 0.867 25 T HN 0.080 nan 8.240 nan 0.000 0.454 26 V N 1.589 121.540 119.914 0.062 0.000 2.295 26 V HA -0.130 3.990 4.120 0.001 0.000 0.246 26 V C 2.382 178.522 176.094 0.076 0.000 1.049 26 V CA 1.465 63.809 62.300 0.073 0.000 1.024 26 V CB -0.678 31.172 31.823 0.046 0.000 0.648 26 V HN 0.418 nan 8.190 nan 0.000 0.447 27 L N -1.124 120.118 121.223 0.032 0.000 2.012 27 L HA -0.229 4.111 4.340 0.001 0.000 0.210 27 L C 2.334 179.016 176.870 -0.314 0.000 1.073 27 L CA 2.113 56.875 54.840 -0.130 0.000 0.748 27 L CB -0.291 41.666 42.059 -0.170 0.000 0.891 27 L HN 0.249 nan 8.230 nan 0.000 0.431 28 F N -0.506 119.385 119.950 -0.098 0.000 2.206 28 F HA -0.085 4.442 4.527 0.001 0.000 0.298 28 F C 2.516 178.161 175.800 -0.259 0.000 1.090 28 F CA 0.978 58.839 58.000 -0.232 0.000 1.323 28 F CB -0.660 38.277 39.000 -0.106 0.000 1.028 28 F HN 0.145 nan 8.300 nan 0.000 0.492 29 A N 0.163 123.018 122.820 0.058 0.000 1.883 29 A HA -0.256 4.064 4.320 0.001 0.000 0.217 29 A C 2.174 179.729 177.584 -0.049 0.000 1.186 29 A CA 2.009 54.078 52.037 0.054 0.000 0.624 29 A CB -0.679 18.357 19.000 0.060 0.000 0.822 29 A HN 0.256 nan 8.150 nan 0.000 0.444 30 R N -0.404 120.009 120.500 -0.145 0.000 2.081 30 R HA -0.114 4.227 4.340 0.001 0.000 0.235 30 R C 1.903 178.051 176.300 -0.253 0.000 1.131 30 R CA 1.791 57.704 56.100 -0.311 0.000 0.960 30 R CB -1.005 29.007 30.300 -0.479 0.000 0.856 30 R HN 0.430 nan 8.270 nan 0.000 0.436 31 L N -0.357 120.687 121.223 -0.299 0.000 2.012 31 L HA -0.088 4.252 4.340 0.001 0.000 0.210 31 L C 1.796 178.608 176.870 -0.097 0.000 1.073 31 L CA 1.842 56.504 54.840 -0.298 0.000 0.748 31 L CB -0.651 41.095 42.059 -0.521 0.000 0.891 31 L HN 0.164 nan 8.230 nan 0.000 0.431 32 F N -0.286 119.680 119.950 0.026 0.000 2.325 32 F HA 0.079 4.607 4.527 0.001 0.000 0.299 32 F C 2.479 178.269 175.800 -0.016 0.000 1.090 32 F CA 0.558 58.581 58.000 0.037 0.000 1.392 32 F CB -1.511 37.516 39.000 0.045 0.000 1.053 32 F HN 0.185 nan 8.300 nan 0.000 0.521 33 A N 0.044 122.930 122.820 0.109 0.000 1.930 33 A HA -0.097 4.224 4.320 0.001 0.000 0.217 33 A C 2.269 179.849 177.584 -0.007 0.000 1.175 33 A CA 1.299 53.347 52.037 0.018 0.000 0.627 33 A CB -0.904 18.059 19.000 -0.061 0.000 0.815 33 A HN 0.375 nan 8.150 nan 0.000 0.443 34 L N -1.686 119.517 121.223 -0.033 0.000 2.131 34 L HA 0.058 4.399 4.340 0.001 0.000 0.206 34 L C 1.297 178.173 176.870 0.010 0.000 1.087 34 L CA 1.002 55.818 54.840 -0.039 0.000 0.767 34 L CB 0.082 42.091 42.059 -0.083 0.000 0.917 34 L HN 0.490 nan 8.230 nan 0.000 0.441 35 E N -0.278 119.958 120.200 0.060 0.000 2.923 35 E HA 0.156 4.507 4.350 0.001 0.000 0.266 35 E C -2.049 174.656 176.600 0.176 0.000 1.157 35 E CA -1.546 54.908 56.400 0.090 0.000 0.795 35 E CB 1.216 30.956 29.700 0.067 0.000 1.454 35 E HN -0.056 nan 8.360 nan 0.000 0.386 36 P HA -0.134 nan 4.420 nan 0.000 0.225 36 P C 1.152 178.503 177.300 0.085 0.000 1.148 36 P CA 0.881 64.046 63.100 0.109 0.000 0.779 36 P CB 0.122 31.846 31.700 0.038 0.000 0.780 37 S N -1.292 114.462 115.700 0.091 0.000 2.603 37 S HA 0.014 4.484 4.470 0.001 0.000 0.229 37 S C 1.702 176.372 174.600 0.117 0.000 0.972 37 S CA 0.393 58.636 58.200 0.073 0.000 0.935 37 S CB -1.348 61.886 63.200 0.056 0.000 0.769 37 S HN 0.115 nan 8.310 nan 0.000 0.536 38 L N 0.455 121.810 121.223 0.221 0.000 2.418 38 L HA 0.184 4.524 4.340 0.001 0.000 0.218 38 L C 2.426 179.528 176.870 0.387 0.000 1.125 38 L CA 0.338 55.373 54.840 0.326 0.000 0.835 38 L CB -0.429 41.931 42.059 0.501 0.000 0.953 38 L HN 0.341 nan 8.230 nan 0.000 0.454 39 L N 0.978 122.284 121.223 0.139 0.000 2.043 39 L HA -0.180 4.160 4.340 0.001 0.000 0.212 39 L C -0.397 176.554 176.870 0.135 0.000 1.075 39 L CA 1.894 56.668 54.840 -0.110 0.000 0.752 39 L CB -1.060 40.749 42.059 -0.416 0.000 0.891 39 L HN 0.247 nan 8.230 nan 0.000 0.432 40 P HA -0.071 nan 4.420 nan 0.000 0.237 40 P C 1.659 178.944 177.300 -0.027 0.000 1.178 40 P CA 0.825 63.929 63.100 0.006 0.000 0.766 40 P CB 0.109 31.799 31.700 -0.017 0.000 0.876 41 L N -2.478 118.736 121.223 -0.015 0.000 2.291 41 L HA -0.021 4.320 4.340 0.001 0.000 0.214 41 L C 0.624 177.270 176.870 -0.373 0.000 1.120 41 L CA 0.569 55.288 54.840 -0.201 0.000 0.799 41 L CB -0.659 41.262 42.059 -0.230 0.000 0.925 41 L HN -0.082 nan 8.230 nan 0.000 0.446 42 F N 1.375 121.300 119.950 -0.042 0.000 2.462 42 F HA 0.172 4.700 4.527 0.001 0.000 0.354 42 F C 0.591 176.038 175.800 -0.588 0.000 1.192 42 F CA -0.210 57.658 58.000 -0.220 0.000 1.173 42 F CB 0.047 39.265 39.000 0.364 0.000 1.402 42 F HN -0.010 nan 8.300 nan 0.000 0.595 43 Q N 3.969 123.414 119.800 -0.592 0.000 2.462 43 Q HA 0.244 4.584 4.340 0.001 0.000 0.247 43 Q C -1.307 174.367 176.000 -0.544 0.000 1.044 43 Q CA -0.474 55.041 55.803 -0.479 0.000 0.803 43 Q CB 1.470 30.036 28.738 -0.286 0.000 1.190 43 Q HN 0.498 nan 8.270 nan 0.000 0.507 44 Y N 0.862 121.081 120.300 -0.134 0.000 2.341 44 Y HA 0.167 4.718 4.550 0.001 0.000 0.337 44 Y C 0.544 176.404 175.900 -0.066 0.000 1.014 44 Y CA -1.097 56.976 58.100 -0.045 0.000 1.111 44 Y CB 1.209 39.680 38.460 0.018 0.000 1.194 44 Y HN 0.657 nan 8.280 nan 0.000 0.462 45 N N 1.274 120.042 118.700 0.115 0.000 2.758 45 N HA -0.196 4.544 4.740 0.001 0.000 0.248 45 N C 0.875 176.383 175.510 -0.003 0.000 1.076 45 N CA 0.609 53.689 53.050 0.051 0.000 0.696 45 N CB -0.933 37.590 38.487 0.060 0.000 0.979 45 N HN 1.189 nan 8.380 nan 0.000 0.550 46 G N -0.666 108.113 108.800 -0.035 0.000 2.337 46 G HA2 -0.396 3.564 3.960 0.001 0.000 0.290 46 G HA3 -0.396 3.564 3.960 0.001 0.000 0.290 46 G C 0.123 174.973 174.900 -0.083 0.000 1.003 46 G CA 1.114 46.176 45.100 -0.063 0.000 0.825 46 G HN 0.577 nan 8.290 nan 0.000 0.509 47 R N -0.798 119.634 120.500 -0.113 0.000 2.664 47 R HA 0.640 4.981 4.340 0.001 0.000 0.286 47 R C 0.060 176.209 176.300 -0.252 0.000 0.967 47 R CA -0.699 55.319 56.100 -0.136 0.000 0.933 47 R CB 1.362 31.599 30.300 -0.105 0.000 1.146 47 R HN 0.323 nan 8.270 nan 0.000 0.468 48 Q N 1.845 121.521 119.800 -0.207 0.000 2.274 48 Q HA 0.336 4.677 4.340 0.001 0.000 0.260 48 Q C -1.175 174.699 176.000 -0.210 0.000 0.974 48 Q CA -0.708 54.951 55.803 -0.240 0.000 0.876 48 Q CB 0.897 29.566 28.738 -0.116 0.000 1.297 48 Q HN 0.357 nan 8.270 nan 0.000 0.446 49 F N 1.407 121.325 119.950 -0.053 0.000 2.456 49 F HA 0.109 4.637 4.527 0.001 0.000 0.358 49 F C 1.380 177.108 175.800 -0.121 0.000 1.095 49 F CA 0.010 57.949 58.000 -0.101 0.000 1.216 49 F CB 1.243 40.127 39.000 -0.193 0.000 1.125 49 F HN 0.613 nan 8.300 nan 0.000 0.549 50 S N 0.627 116.389 115.700 0.103 0.000 2.377 50 S HA 0.011 4.481 4.470 0.001 0.000 0.223 50 S C 0.523 175.106 174.600 -0.029 0.000 1.030 50 S CA 0.640 58.850 58.200 0.016 0.000 0.970 50 S CB 0.079 63.284 63.200 0.009 0.000 0.830 50 S HN 0.545 nan 8.310 nan 0.000 0.473 51 S N 0.267 115.936 115.700 -0.053 0.000 2.599 51 S HA 0.421 4.891 4.470 0.001 0.000 0.294 51 S C -2.225 172.244 174.600 -0.218 0.000 1.094 51 S CA -1.216 56.916 58.200 -0.113 0.000 0.931 51 S CB 1.706 64.857 63.200 -0.082 0.000 1.093 51 S HN -0.062 nan 8.310 nan 0.000 0.488 52 P HA -0.198 nan 4.420 nan 0.000 0.216 52 P C 1.510 178.653 177.300 -0.261 0.000 1.153 52 P CA 1.149 64.081 63.100 -0.280 0.000 0.858 52 P CB 0.003 31.677 31.700 -0.043 0.000 0.789 53 E N -0.138 119.960 120.200 -0.170 0.000 2.265 53 E HA -0.217 4.134 4.350 0.001 0.000 0.196 53 E C 1.091 177.544 176.600 -0.245 0.000 0.996 53 E CA 1.273 57.577 56.400 -0.161 0.000 0.832 53 E CB -1.180 28.465 29.700 -0.091 0.000 0.756 53 E HN 0.244 nan 8.360 nan 0.000 0.491 54 D N 1.649 121.875 120.400 -0.290 0.000 2.178 54 D HA -0.127 4.513 4.640 0.001 0.000 0.201 54 D C 2.152 177.995 176.300 -0.762 0.000 0.980 54 D CA 1.940 55.748 54.000 -0.319 0.000 0.842 54 D CB -0.164 40.558 40.800 -0.129 0.000 0.948 54 D HN 0.405 nan 8.370 nan 0.000 0.472 55 S N 0.202 115.146 115.700 -1.259 0.000 2.423 55 S HA -0.062 4.408 4.470 0.001 0.000 0.231 55 S C 2.101 176.153 174.600 -0.914 0.000 1.014 55 S CA 0.380 57.373 58.200 -2.013 0.000 0.965 55 S CB -0.543 61.291 63.200 -2.276 0.000 0.785 55 S HN 0.251 nan 8.310 nan 0.000 0.495 56 L N 2.183 123.119 121.223 -0.479 0.000 2.465 56 L HA 0.065 4.406 4.340 0.001 0.000 0.224 56 L C 2.290 179.104 176.870 -0.095 0.000 1.145 56 L CA 1.025 55.778 54.840 -0.145 0.000 0.834 56 L CB -0.524 41.485 42.059 -0.083 0.000 0.944 56 L HN 0.568 nan 8.230 nan 0.000 0.451 57 S N -2.880 112.735 115.700 -0.141 0.000 2.540 57 S HA 0.045 4.515 4.470 0.001 0.000 0.218 57 S C 0.819 175.413 174.600 -0.011 0.000 0.977 57 S CA -0.458 57.707 58.200 -0.058 0.000 0.918 57 S CB 0.226 63.398 63.200 -0.048 0.000 0.806 57 S HN 0.197 nan 8.310 nan 0.000 0.496 58 S N 2.510 118.207 115.700 -0.005 0.000 2.452 58 S HA 0.462 4.933 4.470 0.001 0.000 0.284 58 S C -1.934 172.703 174.600 0.061 0.000 1.171 58 S CA -1.573 56.690 58.200 0.105 0.000 1.064 58 S CB 1.123 64.517 63.200 0.323 0.000 0.967 58 S HN 0.024 nan 8.310 nan 0.000 0.484 59 P HA -0.054 nan 4.420 nan 0.000 0.217 59 P C 0.810 178.058 177.300 -0.087 0.000 1.150 59 P CA 1.058 64.144 63.100 -0.023 0.000 0.832 59 P CB 0.166 31.853 31.700 -0.022 0.000 0.787 60 E N -1.450 118.622 120.200 -0.213 0.000 2.077 60 E HA -0.164 4.186 4.350 0.001 0.000 0.193 60 E C 1.728 178.091 176.600 -0.394 0.000 0.989 60 E CA 0.941 57.046 56.400 -0.492 0.000 0.800 60 E CB -0.944 28.033 29.700 -1.206 0.000 0.746 60 E HN 0.222 nan 8.360 nan 0.000 0.452 61 F N 0.787 120.537 119.950 -0.335 0.000 2.163 61 F HA -0.047 4.480 4.527 0.000 0.000 0.297 61 F C 1.668 177.391 175.800 -0.128 0.000 1.094 61 F CA 1.073 59.020 58.000 -0.088 0.000 1.290 61 F CB 0.014 38.986 39.000 -0.047 0.000 1.017 61 F HN -0.068 nan 8.300 nan 0.000 0.483 62 L N -0.142 121.060 121.223 -0.035 0.000 2.131 62 L HA -0.210 4.131 4.340 0.001 0.000 0.210 62 L C 1.961 178.750 176.870 -0.135 0.000 1.092 62 L CA 1.235 56.012 54.840 -0.106 0.000 0.759 62 L CB -0.836 41.217 42.059 -0.011 0.000 0.903 62 L HN 0.070 nan 8.230 nan 0.000 0.435 63 D N -1.211 119.133 120.400 -0.093 0.000 2.178 63 D HA -0.206 4.434 4.640 0.001 0.000 0.201 63 D C 2.033 178.309 176.300 -0.039 0.000 0.980 63 D CA 0.985 54.954 54.000 -0.051 0.000 0.842 63 D CB -0.204 40.579 40.800 -0.027 0.000 0.948 63 D HN 0.374 nan 8.370 nan 0.000 0.472 64 H N 0.717 119.677 119.070 -0.183 0.000 2.353 64 H HA -0.040 4.516 4.556 0.001 0.000 0.300 64 H C 2.235 177.407 175.328 -0.260 0.000 1.090 64 H CA 0.888 56.844 56.048 -0.153 0.000 1.327 64 H CB -0.041 29.658 29.762 -0.104 0.000 1.383 64 H HN 0.129 nan 8.280 nan 0.000 0.508 65 I N 0.665 120.967 120.570 -0.448 0.000 2.264 65 I HA -0.296 3.875 4.170 0.001 0.000 0.248 65 I C 2.739 178.811 176.117 -0.075 0.000 1.111 65 I CA 1.186 62.300 61.300 -0.310 0.000 1.382 65 I CB -0.242 37.603 38.000 -0.259 0.000 1.060 65 I HN 0.243 nan 8.210 nan 0.000 0.418 66 R N 1.125 121.587 120.500 -0.064 0.000 2.081 66 R HA -0.160 4.181 4.340 0.001 0.000 0.235 66 R C 2.261 178.580 176.300 0.031 0.000 1.131 66 R CA 1.263 57.367 56.100 0.006 0.000 0.960 66 R CB -0.364 29.937 30.300 0.002 0.000 0.856 66 R HN 0.392 nan 8.270 nan 0.000 0.436 67 K N 0.440 120.836 120.400 -0.006 0.000 2.057 67 K HA -0.090 4.231 4.320 0.001 0.000 0.207 67 K C 2.121 178.753 176.600 0.053 0.000 1.049 67 K CA 1.363 57.664 56.287 0.023 0.000 0.931 67 K CB -0.183 32.316 32.500 -0.001 0.000 0.714 67 K HN -0.016 nan 8.250 nan 0.000 0.440 68 V N 1.545 121.462 119.914 0.005 0.000 2.343 68 V HA -0.248 3.872 4.120 0.001 0.000 0.247 68 V C 2.292 178.509 176.094 0.206 0.000 1.051 68 V CA 1.520 63.899 62.300 0.132 0.000 1.036 68 V CB -0.347 31.612 31.823 0.228 0.000 0.654 68 V HN 0.355 nan 8.190 nan 0.000 0.451 69 M N -1.010 118.719 119.600 0.215 0.000 2.229 69 M HA -0.076 4.404 4.480 0.001 0.000 0.264 69 M C 2.170 178.658 176.300 0.314 0.000 1.063 69 M CA 1.524 57.021 55.300 0.327 0.000 1.114 69 M CB -1.187 31.576 32.600 0.272 0.000 1.387 69 M HN 0.367 nan 8.290 nan 0.000 0.420 70 L N 0.119 121.460 121.223 0.196 0.000 2.056 70 L HA -0.086 4.254 4.340 0.001 0.000 0.207 70 L C 2.279 179.228 176.870 0.132 0.000 1.078 70 L CA 1.362 56.296 54.840 0.157 0.000 0.749 70 L CB -0.563 41.554 42.059 0.097 0.000 0.901 70 L HN 0.001 nan 8.230 nan 0.000 0.433 71 V N -0.204 119.794 119.914 0.141 0.000 2.358 71 V HA -0.288 3.832 4.120 0.001 0.000 0.246 71 V C 2.449 178.601 176.094 0.096 0.000 1.047 71 V CA 2.116 64.499 62.300 0.139 0.000 1.035 71 V CB -0.466 31.503 31.823 0.242 0.000 0.658 71 V HN 0.408 nan 8.190 nan 0.000 0.452 72 I N 0.406 121.037 120.570 0.102 0.000 2.226 72 I HA -0.261 3.909 4.170 0.001 0.000 0.245 72 I C 2.306 178.264 176.117 -0.266 0.000 1.100 72 I CA 2.027 63.291 61.300 -0.059 0.000 1.374 72 I CB -0.452 37.507 38.000 -0.068 0.000 1.057 72 I HN 0.357 nan 8.210 nan 0.000 0.413 73 D N 0.887 121.280 120.400 -0.012 0.000 2.178 73 D HA -0.155 4.486 4.640 0.001 0.000 0.201 73 D C 2.162 178.452 176.300 -0.016 0.000 0.980 73 D CA 1.343 55.390 54.000 0.079 0.000 0.842 73 D CB 0.112 41.144 40.800 0.385 0.000 0.948 73 D HN 0.317 nan 8.370 nan 0.000 0.472 74 A N 0.248 123.062 122.820 -0.011 0.000 1.930 74 A HA 0.089 4.409 4.320 0.001 0.000 0.217 74 A C 2.316 179.859 177.584 -0.068 0.000 1.175 74 A CA 1.819 53.834 52.037 -0.037 0.000 0.627 74 A CB -0.854 18.112 19.000 -0.057 0.000 0.815 74 A HN 0.288 nan 8.150 nan 0.000 0.443 75 A N -0.512 122.254 122.820 -0.089 0.000 1.898 75 A HA 0.026 4.347 4.320 0.001 0.000 0.216 75 A C 2.210 179.681 177.584 -0.188 0.000 1.181 75 A CA 1.706 53.675 52.037 -0.112 0.000 0.620 75 A CB -0.858 18.087 19.000 -0.091 0.000 0.819 75 A HN 0.356 nan 8.150 nan 0.000 0.442 76 V N -0.306 119.436 119.914 -0.288 0.000 2.295 76 V HA -0.226 3.894 4.120 0.001 0.000 0.246 76 V C 2.735 178.739 176.094 -0.150 0.000 1.049 76 V CA 2.471 64.578 62.300 -0.321 0.000 1.024 76 V CB -1.279 30.253 31.823 -0.485 0.000 0.648 76 V HN 0.591 nan 8.190 nan 0.000 0.447 77 T N 0.521 115.023 114.554 -0.086 0.000 2.720 77 T HA -0.186 4.164 4.350 0.001 0.000 0.268 77 T C 1.244 175.914 174.700 -0.050 0.000 1.037 77 T CA 1.921 64.002 62.100 -0.032 0.000 1.144 77 T CB -0.418 68.447 68.868 -0.004 0.000 0.864 77 T HN 0.568 nan 8.240 nan 0.000 0.444 78 N N 0.530 119.191 118.700 -0.066 0.000 2.327 78 N HA 0.221 4.962 4.740 0.001 0.000 0.231 78 N C 1.181 176.642 175.510 -0.081 0.000 1.130 78 N CA -0.151 52.862 53.050 -0.061 0.000 0.845 78 N CB 0.495 38.953 38.487 -0.048 0.000 1.073 78 N HN 0.046 nan 8.380 nan 0.000 0.496 79 V N 0.577 120.425 119.914 -0.110 0.000 2.469 79 V HA -0.227 3.894 4.120 0.001 0.000 0.251 79 V C 1.737 177.769 176.094 -0.103 0.000 1.064 79 V CA 1.839 64.055 62.300 -0.140 0.000 1.066 79 V CB -0.074 31.632 31.823 -0.194 0.000 0.667 79 V HN 0.367 nan 8.190 nan 0.000 0.461 80 E N -0.015 120.139 120.200 -0.078 0.000 2.107 80 E HA -0.088 4.262 4.350 0.001 0.000 0.191 80 E C 1.252 177.823 176.600 -0.049 0.000 0.982 80 E CA 1.119 57.484 56.400 -0.059 0.000 0.809 80 E CB -0.126 29.547 29.700 -0.046 0.000 0.756 80 E HN 0.743 nan 8.360 nan 0.000 0.459 81 D N 0.033 120.405 120.400 -0.047 0.000 1.976 81 D HA 0.093 4.734 4.640 0.001 0.000 0.285 81 D C 0.180 176.458 176.300 -0.038 0.000 1.092 81 D CA 0.168 54.145 54.000 -0.037 0.000 0.993 81 D CB 0.245 41.025 40.800 -0.033 0.000 1.167 81 D HN -0.128 nan 8.370 nan 0.000 0.454 82 L N -0.972 120.233 121.223 -0.031 0.000 3.653 82 L HA -0.157 4.183 4.340 0.001 0.000 0.421 82 L C 0.362 177.224 176.870 -0.014 0.000 1.226 82 L CA 0.201 55.027 54.840 -0.024 0.000 0.842 82 L CB -1.469 40.568 42.059 -0.037 0.000 2.005 82 L HN 0.247 nan 8.230 nan 0.000 0.668 83 S N -2.738 112.957 115.700 -0.008 0.000 2.658 83 S HA 0.083 4.554 4.470 0.001 0.000 0.277 83 S C 1.277 175.880 174.600 0.005 0.000 1.078 83 S CA 0.561 58.760 58.200 -0.002 0.000 1.124 83 S CB 0.833 64.029 63.200 -0.007 0.000 1.016 83 S HN 0.481 nan 8.310 nan 0.000 0.543 84 S N 1.865 117.565 115.700 0.000 0.000 2.356 84 S HA 0.062 4.533 4.470 0.001 0.000 0.223 84 S C 1.471 176.085 174.600 0.023 0.000 1.032 84 S CA 1.156 59.358 58.200 0.003 0.000 1.005 84 S CB -0.274 62.920 63.200 -0.010 0.000 0.867 84 S HN 0.483 nan 8.310 nan 0.000 0.449 85 L N 0.938 122.180 121.223 0.032 0.000 2.567 85 L HA 0.225 4.565 4.340 0.001 0.000 0.225 85 L C 2.268 179.201 176.870 0.105 0.000 1.119 85 L CA 0.370 55.263 54.840 0.087 0.000 0.871 85 L CB -0.394 41.715 42.059 0.082 0.000 1.036 85 L HN 0.313 nan 8.230 nan 0.000 0.459 86 E N 1.257 121.488 120.200 0.051 0.000 2.065 86 E HA -0.277 4.073 4.350 0.001 0.000 0.201 86 E C 1.998 178.617 176.600 0.031 0.000 1.016 86 E CA 1.756 58.173 56.400 0.029 0.000 0.818 86 E CB 0.143 29.849 29.700 0.010 0.000 0.749 86 E HN 0.248 nan 8.360 nan 0.000 0.453 87 E N -0.710 119.517 120.200 0.045 0.000 2.106 87 E HA -0.163 4.188 4.350 0.001 0.000 0.192 87 E C 1.965 178.584 176.600 0.032 0.000 0.984 87 E CA 1.011 57.429 56.400 0.030 0.000 0.806 87 E CB -0.611 29.112 29.700 0.037 0.000 0.750 87 E HN 0.483 nan 8.360 nan 0.000 0.458 88 Y N 1.336 121.635 120.300 -0.003 0.000 2.181 88 Y HA -0.162 4.388 4.550 0.001 0.000 0.288 88 Y C 2.105 178.011 175.900 0.010 0.000 1.146 88 Y CA 1.392 59.495 58.100 0.005 0.000 1.164 88 Y CB -0.331 38.134 38.460 0.010 0.000 0.982 88 Y HN -0.055 nan 8.280 nan 0.000 0.515 89 L N -0.884 120.274 121.223 -0.108 0.000 2.093 89 L HA -0.217 4.124 4.340 0.001 0.000 0.208 89 L C 2.320 179.086 176.870 -0.173 0.000 1.085 89 L CA 1.686 56.429 54.840 -0.160 0.000 0.755 89 L CB -0.982 41.076 42.059 -0.002 0.000 0.904 89 L HN 0.207 nan 8.230 nan 0.000 0.435 90 T N -0.394 114.090 114.554 -0.116 0.000 2.684 90 T HA -0.202 4.148 4.350 0.001 0.000 0.267 90 T C 2.142 176.748 174.700 -0.157 0.000 1.036 90 T CA 1.835 63.878 62.100 -0.095 0.000 1.148 90 T CB -0.300 68.534 68.868 -0.057 0.000 0.863 90 T HN 0.566 nan 8.240 nan 0.000 0.436 91 S N 1.710 117.289 115.700 -0.201 0.000 2.382 91 S HA -0.060 4.410 4.470 0.001 0.000 0.228 91 S C 2.031 176.466 174.600 -0.275 0.000 1.027 91 S CA 0.890 58.957 58.200 -0.221 0.000 0.991 91 S CB -0.736 62.345 63.200 -0.199 0.000 0.823 91 S HN 0.294 nan 8.310 nan 0.000 0.469 92 L N 2.600 123.599 121.223 -0.373 0.000 2.093 92 L HA 0.219 4.559 4.340 0.001 0.000 0.208 92 L C 2.442 179.304 176.870 -0.013 0.000 1.085 92 L CA 1.722 56.428 54.840 -0.224 0.000 0.755 92 L CB -1.309 40.568 42.059 -0.302 0.000 0.904 92 L HN 0.379 nan 8.230 nan 0.000 0.435 93 G N -0.835 107.897 108.800 -0.113 0.000 2.459 93 G HA2 -0.338 3.622 3.960 0.001 0.000 0.217 93 G HA3 -0.338 3.622 3.960 0.001 0.000 0.217 93 G C 1.801 176.248 174.900 -0.755 0.000 1.183 93 G CA 0.847 45.768 45.100 -0.298 0.000 0.776 93 G HN 0.373 nan 8.290 nan 0.000 0.552 94 R N 0.253 120.466 120.500 -0.478 0.000 2.096 94 R HA -0.137 4.203 4.340 0.001 0.000 0.240 94 R C 2.547 178.604 176.300 -0.406 0.000 1.139 94 R CA 1.903 57.726 56.100 -0.461 0.000 0.952 94 R CB -0.183 29.954 30.300 -0.270 0.000 0.854 94 R HN 0.284 nan 8.270 nan 0.000 0.436 95 K N -0.125 120.087 120.400 -0.314 0.000 2.032 95 K HA -0.190 4.130 4.320 0.001 0.000 0.209 95 K C 1.719 178.135 176.600 -0.307 0.000 1.048 95 K CA 2.212 58.326 56.287 -0.289 0.000 0.927 95 K CB -0.443 31.875 32.500 -0.303 0.000 0.712 95 K HN 0.434 nan 8.250 nan 0.000 0.441 96 H N -0.777 118.194 119.070 -0.165 0.000 2.387 96 H HA 0.030 4.586 4.556 0.001 0.000 0.299 96 H C 2.086 177.369 175.328 -0.076 0.000 1.090 96 H CA 1.785 57.839 56.048 0.010 0.000 1.332 96 H CB -0.011 29.961 29.762 0.350 0.000 1.386 96 H HN 0.191 nan 8.280 nan 0.000 0.516 97 R N 0.826 121.062 120.500 -0.440 0.000 2.091 97 R HA -0.138 4.203 4.340 0.001 0.000 0.238 97 R C 2.275 178.482 176.300 -0.155 0.000 1.136 97 R CA 1.198 57.042 56.100 -0.427 0.000 0.959 97 R CB -0.261 29.385 30.300 -1.089 0.000 0.856 97 R HN 0.360 nan 8.270 nan 0.000 0.437 98 A N 0.613 123.319 122.820 -0.190 0.000 1.972 98 A HA -0.102 4.219 4.320 0.001 0.000 0.219 98 A C 2.074 179.612 177.584 -0.077 0.000 1.169 98 A CA 1.557 53.521 52.037 -0.122 0.000 0.635 98 A CB -0.414 18.502 19.000 -0.140 0.000 0.810 98 A HN 0.358 nan 8.150 nan 0.000 0.446 99 V N -3.971 115.902 119.914 -0.069 0.000 3.623 99 V HA 0.514 4.634 4.120 0.001 0.000 0.271 99 V C 1.286 177.363 176.094 -0.028 0.000 1.248 99 V CA 0.865 63.125 62.300 -0.066 0.000 1.156 99 V CB -0.690 31.072 31.823 -0.102 0.000 0.870 99 V HN 1.463 nan 8.190 nan 0.000 0.453 100 G N -0.150 108.671 108.800 0.036 0.000 2.148 100 G HA2 -0.180 3.780 3.960 0.001 0.000 0.203 100 G HA3 -0.180 3.780 3.960 0.001 0.000 0.203 100 G C -0.043 174.952 174.900 0.159 0.000 0.993 100 G CA -0.164 44.981 45.100 0.074 0.000 0.661 100 G HN 0.805 nan 8.290 nan 0.000 0.518 101 V N 1.866 121.935 119.914 0.259 0.000 2.555 101 V HA 0.388 4.508 4.120 0.001 0.000 0.286 101 V C 1.169 177.583 176.094 0.533 0.000 1.044 101 V CA -0.374 62.145 62.300 0.365 0.000 1.026 101 V CB 0.941 33.056 31.823 0.485 0.000 0.981 101 V HN 0.381 nan 8.190 nan 0.000 0.480 102 R N 3.481 124.172 120.500 0.318 0.000 2.390 102 R HA 0.279 4.619 4.340 0.001 0.000 0.291 102 R C 1.235 177.578 176.300 0.071 0.000 1.070 102 R CA -0.608 55.622 56.100 0.218 0.000 1.014 102 R CB 0.871 31.232 30.300 0.101 0.000 1.007 102 R HN 0.679 nan 8.270 nan 0.000 0.466 103 L N 2.211 123.182 121.223 -0.420 0.000 2.127 103 L HA -0.243 4.098 4.340 0.001 0.000 0.211 103 L C 1.984 178.726 176.870 -0.215 0.000 1.089 103 L CA 2.077 56.438 54.840 -0.799 0.000 0.757 103 L CB -0.242 41.082 42.059 -1.225 0.000 0.899 103 L HN 0.782 nan 8.230 nan 0.000 0.434 104 S N -2.043 113.585 115.700 -0.120 0.000 2.423 104 S HA -0.138 4.332 4.470 0.001 0.000 0.231 104 S C 1.886 176.494 174.600 0.013 0.000 1.014 104 S CA 1.183 59.360 58.200 -0.038 0.000 0.965 104 S CB -0.307 62.877 63.200 -0.027 0.000 0.785 104 S HN 0.403 nan 8.310 nan 0.000 0.495 105 S N 1.242 116.951 115.700 0.016 0.000 2.442 105 S HA 0.108 4.579 4.470 0.001 0.000 0.236 105 S C 1.103 175.633 174.600 -0.118 0.000 1.007 105 S CA 0.831 59.003 58.200 -0.047 0.000 0.965 105 S CB -0.559 62.593 63.200 -0.080 0.000 0.773 105 S HN 0.596 nan 8.310 nan 0.000 0.504 106 F N 1.917 121.862 119.950 -0.009 0.000 2.451 106 F HA -0.034 4.493 4.527 0.001 0.000 0.299 106 F C 2.488 178.378 175.800 0.150 0.000 1.101 106 F CA 0.470 58.514 58.000 0.073 0.000 1.436 106 F CB -0.387 38.613 39.000 0.000 0.000 1.074 106 F HN 0.105 nan 8.300 nan 0.000 0.553 107 S N -0.633 115.183 115.700 0.194 0.000 2.368 107 S HA -0.172 4.299 4.470 0.001 0.000 0.225 107 S C 2.122 176.748 174.600 0.044 0.000 1.030 107 S CA 1.843 60.129 58.200 0.143 0.000 0.999 107 S CB -0.579 62.669 63.200 0.079 0.000 0.844 107 S HN 0.371 nan 8.310 nan 0.000 0.459 108 T N 2.088 116.634 114.554 -0.013 0.000 2.821 108 T HA -0.032 4.318 4.350 0.001 0.000 0.267 108 T C 1.932 176.545 174.700 -0.146 0.000 1.046 108 T CA 1.005 63.061 62.100 -0.074 0.000 1.139 108 T CB -0.430 68.394 68.868 -0.073 0.000 0.871 108 T HN 0.189 nan 8.240 nan 0.000 0.454 109 V N 1.635 121.452 119.914 -0.162 0.000 2.343 109 V HA -0.126 3.995 4.120 0.001 0.000 0.247 109 V C 2.880 178.746 176.094 -0.381 0.000 1.051 109 V CA 1.973 64.123 62.300 -0.252 0.000 1.036 109 V CB -1.399 30.327 31.823 -0.162 0.000 0.654 109 V HN 0.600 nan 8.190 nan 0.000 0.451 110 G N -0.392 108.151 108.800 -0.429 0.000 2.446 110 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 110 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 110 G C 1.465 176.150 174.900 -0.359 0.000 1.168 110 G CA 0.683 45.301 45.100 -0.804 0.000 0.771 110 G HN 0.487 nan 8.290 nan 0.000 0.551 111 E N 1.029 121.122 120.200 -0.179 0.000 2.153 111 E HA -0.061 4.289 4.350 0.001 0.000 0.194 111 E C 2.894 179.423 176.600 -0.117 0.000 0.988 111 E CA 0.973 57.312 56.400 -0.103 0.000 0.811 111 E CB -0.339 29.320 29.700 -0.068 0.000 0.746 111 E HN 0.373 nan 8.360 nan 0.000 0.466 112 S N 1.216 116.800 115.700 -0.194 0.000 2.383 112 S HA -0.121 4.350 4.470 0.001 0.000 0.227 112 S C 1.929 176.438 174.600 -0.150 0.000 1.026 112 S CA 0.646 58.734 58.200 -0.187 0.000 0.981 112 S CB -0.183 62.833 63.200 -0.307 0.000 0.818 112 S HN 0.142 nan 8.310 nan 0.000 0.472 113 L N 1.924 122.986 121.223 -0.269 0.000 2.056 113 L HA 0.079 4.419 4.340 0.001 0.000 0.207 113 L C 1.873 178.563 176.870 -0.300 0.000 1.078 113 L CA 1.580 56.248 54.840 -0.287 0.000 0.749 113 L CB -0.660 41.165 42.059 -0.389 0.000 0.901 113 L HN 0.266 nan 8.230 nan 0.000 0.433 114 L N -1.704 119.385 121.223 -0.223 0.000 2.141 114 L HA -0.219 4.122 4.340 0.001 0.000 0.209 114 L C 2.507 179.222 176.870 -0.258 0.000 1.094 114 L CA 1.375 56.110 54.840 -0.174 0.000 0.763 114 L CB -0.778 41.304 42.059 0.039 0.000 0.908 114 L HN 0.393 nan 8.230 nan 0.000 0.437 115 Y N 0.373 120.522 120.300 -0.251 0.000 2.114 115 Y HA -0.330 4.220 4.550 0.001 0.000 0.284 115 Y C 2.729 178.456 175.900 -0.288 0.000 1.143 115 Y CA 1.849 59.814 58.100 -0.225 0.000 1.135 115 Y CB -0.165 38.195 38.460 -0.166 0.000 0.980 115 Y HN 0.048 nan 8.280 nan 0.000 0.499 116 M N 0.007 119.450 119.600 -0.261 0.000 2.117 116 M HA -0.188 4.292 4.480 0.001 0.000 0.262 116 M C 1.913 177.937 176.300 -0.460 0.000 1.065 116 M CA 1.795 56.902 55.300 -0.321 0.000 1.114 116 M CB -0.805 31.725 32.600 -0.116 0.000 1.361 116 M HN 0.528 nan 8.290 nan 0.000 0.408 117 L N -0.200 120.656 121.223 -0.613 0.000 2.156 117 L HA -0.168 4.172 4.340 0.001 0.000 0.208 117 L C 2.488 178.723 176.870 -1.058 0.000 1.095 117 L CA 1.260 55.622 54.840 -0.798 0.000 0.770 117 L CB -0.703 40.736 42.059 -1.035 0.000 0.914 117 L HN 0.412 nan 8.230 nan 0.000 0.439 118 E N 0.446 119.872 120.200 -1.290 0.000 2.051 118 E HA -0.232 4.118 4.350 0.001 0.000 0.192 118 E C 1.983 178.299 176.600 -0.474 0.000 0.991 118 E CA 1.096 56.953 56.400 -0.905 0.000 0.799 118 E CB 0.249 29.641 29.700 -0.514 0.000 0.748 118 E HN 0.243 nan 8.360 nan 0.000 0.449 119 K N 0.303 120.369 120.400 -0.556 0.000 2.148 119 K HA -0.045 4.275 4.320 0.001 0.000 0.204 119 K C 2.239 178.684 176.600 -0.258 0.000 1.050 119 K CA 0.918 56.957 56.287 -0.413 0.000 0.942 119 K CB -0.466 31.689 32.500 -0.574 0.000 0.724 119 K HN 0.030 nan 8.250 nan 0.000 0.446 120 S N 0.560 116.110 115.700 -0.249 0.000 2.395 120 S HA 0.049 4.519 4.470 0.001 0.000 0.225 120 S C 1.817 176.356 174.600 -0.102 0.000 1.027 120 S CA 0.458 58.586 58.200 -0.119 0.000 0.965 120 S CB 0.084 63.219 63.200 -0.108 0.000 0.812 120 S HN 0.188 nan 8.310 nan 0.000 0.482 121 L N 0.596 121.743 121.223 -0.127 0.000 2.477 121 L HA 0.298 4.638 4.340 0.001 0.000 0.220 121 L C 1.788 178.668 176.870 0.016 0.000 1.106 121 L CA 0.287 55.118 54.840 -0.015 0.000 0.851 121 L CB -0.750 41.359 42.059 0.084 0.000 0.994 121 L HN 0.535 nan 8.230 nan 0.000 0.462 122 G N 1.289 110.077 108.800 -0.020 0.000 2.622 122 G HA2 -0.338 3.623 3.960 0.001 0.000 0.307 122 G HA3 -0.338 3.623 3.960 0.001 0.000 0.307 122 G C -1.479 173.461 174.900 0.066 0.000 1.226 122 G CA 0.324 45.428 45.100 0.006 0.000 0.997 122 G HN 0.196 nan 8.290 nan 0.000 0.551 123 P HA 0.080 nan 4.420 nan 0.000 0.220 123 P C 0.974 178.318 177.300 0.074 0.000 1.148 123 P CA 1.700 64.833 63.100 0.056 0.000 0.803 123 P CB -0.149 31.571 31.700 0.034 0.000 0.782 124 D N -1.429 119.022 120.400 0.086 0.000 2.371 124 D HA -0.066 4.575 4.640 0.001 0.000 0.221 124 D C 0.226 176.628 176.300 0.170 0.000 0.986 124 D CA 0.439 54.500 54.000 0.102 0.000 0.899 124 D CB -0.559 40.294 40.800 0.088 0.000 0.902 124 D HN 0.179 nan 8.370 nan 0.000 0.530 125 F N 2.620 122.579 119.950 0.015 0.000 2.573 125 F HA 0.120 4.647 4.527 0.000 0.000 0.349 125 F C 0.806 176.627 175.800 0.035 0.000 1.213 125 F CA -0.907 57.110 58.000 0.028 0.000 1.300 125 F CB -0.548 38.445 39.000 -0.012 0.000 1.661 125 F HN -0.280 nan 8.300 nan 0.000 0.616 126 T N 1.670 116.157 114.554 -0.111 0.000 2.748 126 T HA 0.155 4.506 4.350 0.001 0.000 0.304 126 T C -1.613 172.942 174.700 -0.241 0.000 1.041 126 T CA -1.214 60.816 62.100 -0.116 0.000 1.033 126 T CB 0.730 69.559 68.868 -0.066 0.000 0.995 126 T HN 0.193 nan 8.240 nan 0.000 0.536 127 P HA -0.006 nan 4.420 nan 0.000 0.216 127 P C 1.619 178.832 177.300 -0.145 0.000 1.150 127 P CA 1.432 64.450 63.100 -0.137 0.000 0.837 127 P CB -0.354 31.308 31.700 -0.063 0.000 0.786 128 A N -0.834 121.917 122.820 -0.115 0.000 1.898 128 A HA -0.155 4.166 4.320 0.001 0.000 0.216 128 A C 2.231 179.749 177.584 -0.110 0.000 1.181 128 A CA 2.300 54.285 52.037 -0.087 0.000 0.620 128 A CB -1.859 17.107 19.000 -0.057 0.000 0.819 128 A HN 0.149 nan 8.150 nan 0.000 0.442 129 T N -0.594 113.863 114.554 -0.163 0.000 2.746 129 T HA -0.164 4.186 4.350 0.001 0.000 0.267 129 T C 2.058 176.637 174.700 -0.202 0.000 1.039 129 T CA 1.475 63.495 62.100 -0.133 0.000 1.142 129 T CB -0.271 68.508 68.868 -0.147 0.000 0.866 129 T HN 0.566 nan 8.240 nan 0.000 0.444 130 R N 0.615 120.763 120.500 -0.587 0.000 2.080 130 R HA -0.146 4.194 4.340 0.001 0.000 0.236 130 R C 2.405 178.709 176.300 0.006 0.000 1.137 130 R CA 1.986 57.836 56.100 -0.416 0.000 0.943 130 R CB -0.724 29.352 30.300 -0.374 0.000 0.846 130 R HN 0.270 nan 8.270 nan 0.000 0.431 131 T N 0.687 115.215 114.554 -0.042 0.000 2.788 131 T HA -0.115 4.235 4.350 0.001 0.000 0.268 131 T C 1.759 176.479 174.700 0.034 0.000 1.044 131 T CA 1.350 63.457 62.100 0.012 0.000 1.139 131 T CB -0.274 68.583 68.868 -0.018 0.000 0.867 131 T HN 0.507 nan 8.240 nan 0.000 0.454 132 A N 0.294 123.115 122.820 0.003 0.000 1.877 132 A HA -0.092 4.228 4.320 0.001 0.000 0.216 132 A C 2.064 179.619 177.584 -0.048 0.000 1.186 132 A CA 1.305 53.307 52.037 -0.060 0.000 0.620 132 A CB -1.115 17.805 19.000 -0.132 0.000 0.822 132 A HN 0.675 nan 8.150 nan 0.000 0.443 133 W N -0.217 121.111 121.300 0.046 0.000 2.363 133 W HA -0.113 4.547 4.660 0.000 0.000 0.296 133 W C 3.024 179.619 176.519 0.126 0.000 1.212 133 W CA 1.509 58.918 57.345 0.106 0.000 1.260 133 W CB -0.173 29.403 29.460 0.194 0.000 1.131 133 W HN 0.353 nan 8.180 nan 0.000 0.530 134 S N 0.340 116.242 115.700 0.337 0.000 2.382 134 S HA -0.168 4.302 4.470 0.001 0.000 0.228 134 S C 1.914 176.633 174.600 0.198 0.000 1.027 134 S CA 1.296 59.654 58.200 0.263 0.000 0.991 134 S CB -0.157 63.148 63.200 0.174 0.000 0.823 134 S HN 0.205 nan 8.310 nan 0.000 0.469 135 R N 0.047 120.616 120.500 0.114 0.000 2.066 135 R HA -0.041 4.300 4.340 0.001 0.000 0.232 135 R C 2.358 178.675 176.300 0.029 0.000 1.131 135 R CA 1.533 57.661 56.100 0.047 0.000 0.955 135 R CB -0.674 29.625 30.300 -0.003 0.000 0.851 135 R HN 0.409 nan 8.270 nan 0.000 0.432 136 L N 0.006 121.236 121.223 0.012 0.000 2.027 136 L HA -0.188 4.153 4.340 0.001 0.000 0.206 136 L C 2.129 179.032 176.870 0.054 0.000 1.074 136 L CA 1.700 56.516 54.840 -0.039 0.000 0.745 136 L CB -0.805 41.130 42.059 -0.205 0.000 0.898 136 L HN 0.097 nan 8.230 nan 0.000 0.433 137 Y N 0.441 120.800 120.300 0.099 0.000 2.224 137 Y HA -0.083 4.467 4.550 0.001 0.000 0.289 137 Y C 2.283 178.226 175.900 0.073 0.000 1.146 137 Y CA 1.723 59.898 58.100 0.125 0.000 1.182 137 Y CB -0.807 37.771 38.460 0.196 0.000 0.983 137 Y HN 0.231 nan 8.280 nan 0.000 0.524 138 G N -0.350 108.471 108.800 0.034 0.000 2.418 138 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 138 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 138 G C 1.809 176.637 174.900 -0.121 0.000 1.158 138 G CA 0.945 46.016 45.100 -0.048 0.000 0.771 138 G HN 0.583 nan 8.290 nan 0.000 0.545 139 A N -0.069 122.699 122.820 -0.087 0.000 1.969 139 A HA 0.183 4.503 4.320 0.001 0.000 0.218 139 A C 2.570 180.079 177.584 -0.125 0.000 1.169 139 A CA 1.564 53.547 52.037 -0.090 0.000 0.635 139 A CB -0.388 18.572 19.000 -0.067 0.000 0.810 139 A HN 0.237 nan 8.150 nan 0.000 0.445 140 V N -0.417 119.393 119.914 -0.174 0.000 2.307 140 V HA -0.208 3.912 4.120 0.001 0.000 0.245 140 V C 2.564 178.505 176.094 -0.256 0.000 1.045 140 V CA 1.980 64.169 62.300 -0.184 0.000 1.024 140 V CB -0.677 31.041 31.823 -0.175 0.000 0.651 140 V HN 0.366 nan 8.190 nan 0.000 0.449 141 V N -0.194 119.467 119.914 -0.421 0.000 2.407 141 V HA -0.297 3.823 4.120 0.001 0.000 0.248 141 V C 2.464 178.415 176.094 -0.238 0.000 1.055 141 V CA 2.141 64.204 62.300 -0.395 0.000 1.049 141 V CB -0.698 30.871 31.823 -0.423 0.000 0.662 141 V HN 0.566 nan 8.190 nan 0.000 0.455 142 Q N 0.876 120.571 119.800 -0.175 0.000 2.096 142 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 142 Q C 2.152 178.104 176.000 -0.079 0.000 0.982 142 Q CA 2.353 58.091 55.803 -0.107 0.000 0.850 142 Q CB -0.656 28.034 28.738 -0.079 0.000 0.901 142 Q HN 0.583 nan 8.270 nan 0.000 0.422 143 A N -0.060 122.710 122.820 -0.082 0.000 1.902 143 A HA -0.155 4.165 4.320 0.001 0.000 0.217 143 A C 2.111 179.671 177.584 -0.040 0.000 1.181 143 A CA 1.725 53.732 52.037 -0.050 0.000 0.623 143 A CB -0.549 18.426 19.000 -0.041 0.000 0.818 143 A HN 0.518 nan 8.150 nan 0.000 0.443 144 M N 0.500 120.057 119.600 -0.070 0.000 2.296 144 M HA -0.120 4.360 4.480 0.001 0.000 0.265 144 M C 2.330 178.746 176.300 0.193 0.000 1.064 144 M CA 1.501 56.798 55.300 -0.005 0.000 1.109 144 M CB -0.365 32.161 32.600 -0.123 0.000 1.396 144 M HN 0.641 nan 8.290 nan 0.000 0.430 145 S N 0.558 116.306 115.700 0.080 0.000 2.442 145 S HA -0.103 4.367 4.470 0.001 0.000 0.236 145 S C 1.800 176.538 174.600 0.229 0.000 1.007 145 S CA 0.724 59.003 58.200 0.131 0.000 0.965 145 S CB -0.464 62.688 63.200 -0.079 0.000 0.773 145 S HN 0.480 nan 8.310 nan 0.000 0.504 146 R N 0.834 121.404 120.500 0.116 0.000 2.193 146 R HA 0.009 4.350 4.340 0.001 0.000 0.229 146 R C 2.486 178.835 176.300 0.082 0.000 1.110 146 R CA 1.023 57.169 56.100 0.077 0.000 0.988 146 R CB -0.844 29.470 30.300 0.023 0.000 0.871 146 R HN 0.612 nan 8.270 nan 0.000 0.458 147 G N -0.446 108.406 108.800 0.086 0.000 2.534 147 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 147 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 147 G C 0.656 175.451 174.900 -0.176 0.000 1.128 147 G CA -0.083 44.953 45.100 -0.106 0.000 0.784 147 G HN 0.368 nan 8.290 nan 0.000 0.542 148 W N 1.494 122.771 121.300 -0.038 0.000 3.305 148 W HA 0.196 4.857 4.660 0.001 0.000 0.392 148 W C -0.286 176.224 176.519 -0.016 0.000 1.121 148 W CA -0.763 56.572 57.345 -0.017 0.000 1.909 148 W CB 0.125 29.578 29.460 -0.011 0.000 1.065 148 W HN 0.200 nan 8.180 nan 0.000 0.714 149 D N 1.406 121.886 120.400 0.133 0.000 2.859 149 D HA -0.150 4.490 4.640 0.001 0.000 0.215 149 D C 0.545 176.890 176.300 0.075 0.000 1.253 149 D CA 1.417 55.458 54.000 0.068 0.000 0.673 149 D CB -0.748 40.063 40.800 0.018 0.000 0.941 149 D HN 0.305 nan 8.370 nan 0.000 0.394 150 G N 0.000 108.854 108.800 0.090 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 150 G CA 0.000 45.138 45.100 0.063 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925