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 2cyd_1_F DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVET YAILGFVISF DATA SEQUENCE LLVLNA 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 0.000 176.423 176.300 0.205 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 M N 1.834 121.526 119.600 0.154 0.000 2.117 2 M HA -0.077 4.404 4.480 0.001 0.000 0.262 2 M C 1.624 178.005 176.300 0.134 0.000 1.065 2 M CA 2.421 57.815 55.300 0.157 0.000 1.114 2 M CB -0.831 31.844 32.600 0.124 0.000 1.361 2 M HN 0.582 nan 8.290 nan 0.000 0.408 3 D N -1.606 118.866 120.400 0.120 0.000 2.144 3 D HA -0.220 4.421 4.640 0.001 0.000 0.199 3 D C 1.933 178.308 176.300 0.124 0.000 0.984 3 D CA 1.174 55.234 54.000 0.101 0.000 0.834 3 D CB -0.125 40.727 40.800 0.087 0.000 0.955 3 D HN 0.504 nan 8.370 nan 0.000 0.465 4 Y N 1.529 121.851 120.300 0.037 0.000 2.163 4 Y HA -0.143 4.407 4.550 0.001 0.000 0.288 4 Y C 2.282 178.204 175.900 0.037 0.000 1.136 4 Y CA 1.363 59.481 58.100 0.030 0.000 1.147 4 Y CB -0.573 37.900 38.460 0.021 0.000 0.987 4 Y HN -0.091 nan 8.280 nan 0.000 0.509 5 L N -0.301 120.876 121.223 -0.077 0.000 2.046 5 L HA -0.235 4.105 4.340 0.001 0.000 0.208 5 L C 2.472 179.294 176.870 -0.081 0.000 1.077 5 L CA 1.587 56.341 54.840 -0.144 0.000 0.747 5 L CB -0.656 41.448 42.059 0.075 0.000 0.896 5 L HN 0.289 nan 8.230 nan 0.000 0.432 6 I N -0.028 120.543 120.570 0.002 0.000 2.099 6 I HA -0.314 3.857 4.170 0.001 0.000 0.239 6 I C 2.607 178.702 176.117 -0.037 0.000 1.066 6 I CA 2.180 63.483 61.300 0.006 0.000 1.324 6 I CB -0.505 37.511 38.000 0.027 0.000 1.037 6 I HN 0.398 nan 8.210 nan 0.000 0.401 7 T N -2.246 112.277 114.554 -0.051 0.000 3.085 7 T HA -0.031 4.319 4.350 0.001 0.000 0.263 7 T C 1.365 176.007 174.700 -0.096 0.000 1.127 7 T CA 0.554 62.625 62.100 -0.049 0.000 1.103 7 T CB 0.035 68.898 68.868 -0.009 0.000 0.921 7 T HN 0.242 nan 8.240 nan 0.000 0.510 8 Q N 0.840 120.520 119.800 -0.199 0.000 2.172 8 Q HA 0.285 4.626 4.340 0.001 0.000 0.217 8 Q C -0.253 175.641 176.000 -0.175 0.000 0.832 8 Q CA -0.221 55.442 55.803 -0.233 0.000 1.010 8 Q CB -0.077 28.373 28.738 -0.480 0.000 1.133 8 Q HN 0.589 nan 8.270 nan 0.000 0.489 9 N N 0.760 119.391 118.700 -0.115 0.000 2.705 9 N HA -0.183 4.557 4.740 0.001 0.000 0.255 9 N C 0.476 175.946 175.510 -0.067 0.000 1.008 9 N CA 0.865 53.878 53.050 -0.063 0.000 0.742 9 N CB -0.845 37.619 38.487 -0.039 0.000 0.906 9 N HN 0.447 nan 8.380 nan 0.000 0.541 10 G N -1.093 107.651 108.800 -0.094 0.000 3.496 10 G HA2 0.323 4.283 3.960 0.001 0.000 0.273 10 G HA3 0.323 4.283 3.960 0.001 0.000 0.273 10 G C 1.333 176.239 174.900 0.011 0.000 1.279 10 G CA 0.050 45.099 45.100 -0.085 0.000 1.041 10 G HN 0.473 nan 8.290 nan 0.000 0.539 11 G N 0.871 109.729 108.800 0.097 0.000 2.448 11 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 11 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 11 G C 1.597 176.611 174.900 0.191 0.000 1.127 11 G CA 1.188 46.434 45.100 0.243 0.000 0.766 11 G HN 0.450 nan 8.290 nan 0.000 0.552 12 M N 0.989 120.629 119.600 0.067 0.000 2.116 12 M HA -0.136 4.345 4.480 0.001 0.000 0.255 12 M C 2.419 178.709 176.300 -0.017 0.000 1.075 12 M CA 1.497 56.806 55.300 0.015 0.000 1.087 12 M CB -0.640 31.948 32.600 -0.021 0.000 1.340 12 M HN 0.032 nan 8.290 nan 0.000 0.402 13 V N -0.052 119.799 119.914 -0.105 0.000 2.332 13 V HA -0.296 3.824 4.120 0.001 0.000 0.248 13 V C 2.163 178.120 176.094 -0.228 0.000 1.055 13 V CA 2.224 64.386 62.300 -0.229 0.000 1.038 13 V CB -1.067 30.523 31.823 -0.389 0.000 0.651 13 V HN 0.489 nan 8.190 nan 0.000 0.450 14 F N 0.379 120.363 119.950 0.057 0.000 2.259 14 F HA 0.002 4.529 4.527 0.001 0.000 0.298 14 F C 2.409 178.263 175.800 0.090 0.000 1.088 14 F CA 0.995 59.042 58.000 0.078 0.000 1.358 14 F CB -0.602 38.450 39.000 0.085 0.000 1.040 14 F HN 0.092 nan 8.300 nan 0.000 0.505 15 A N 0.006 122.961 122.820 0.224 0.000 1.930 15 A HA -0.087 4.234 4.320 0.001 0.000 0.217 15 A C 2.300 179.887 177.584 0.005 0.000 1.175 15 A CA 1.569 53.653 52.037 0.078 0.000 0.627 15 A CB -1.107 17.837 19.000 -0.093 0.000 0.815 15 A HN 0.156 nan 8.150 nan 0.000 0.443 16 V N 0.260 120.178 119.914 0.007 0.000 2.295 16 V HA -0.273 3.848 4.120 0.001 0.000 0.246 16 V C 2.559 178.676 176.094 0.039 0.000 1.049 16 V CA 1.985 64.290 62.300 0.008 0.000 1.024 16 V CB -0.816 31.003 31.823 -0.006 0.000 0.648 16 V HN 0.575 nan 8.190 nan 0.000 0.447 17 L N -0.024 121.237 121.223 0.063 0.000 2.079 17 L HA -0.208 4.132 4.340 0.001 0.000 0.210 17 L C 2.739 179.695 176.870 0.143 0.000 1.081 17 L CA 1.512 56.417 54.840 0.108 0.000 0.752 17 L CB -0.810 41.336 42.059 0.146 0.000 0.896 17 L HN 0.392 nan 8.230 nan 0.000 0.433 18 A N -0.040 122.872 122.820 0.154 0.000 1.883 18 A HA -0.274 4.047 4.320 0.001 0.000 0.217 18 A C 2.296 179.950 177.584 0.116 0.000 1.186 18 A CA 2.049 54.182 52.037 0.161 0.000 0.624 18 A CB -0.508 18.603 19.000 0.185 0.000 0.822 18 A HN 0.342 nan 8.150 nan 0.000 0.444 19 M N -0.666 118.973 119.600 0.064 0.000 2.086 19 M HA -0.157 4.324 4.480 0.001 0.000 0.261 19 M C 2.575 178.908 176.300 0.055 0.000 1.067 19 M CA 1.486 56.810 55.300 0.040 0.000 1.116 19 M CB -0.480 32.123 32.600 0.004 0.000 1.348 19 M HN 0.493 nan 8.290 nan 0.000 0.407 20 A N 0.056 122.909 122.820 0.056 0.000 1.883 20 A HA -0.181 4.139 4.320 0.001 0.000 0.217 20 A C 2.199 179.825 177.584 0.070 0.000 1.186 20 A CA 2.432 54.496 52.037 0.045 0.000 0.624 20 A CB -1.291 17.734 19.000 0.041 0.000 0.822 20 A HN 0.483 nan 8.150 nan 0.000 0.444 21 T N 0.389 115.033 114.554 0.150 0.000 2.652 21 T HA -0.067 4.284 4.350 0.001 0.000 0.267 21 T C 2.244 177.079 174.700 0.226 0.000 1.039 21 T CA 1.853 64.115 62.100 0.271 0.000 1.153 21 T CB -0.594 68.452 68.868 0.297 0.000 0.863 21 T HN 0.637 nan 8.240 nan 0.000 0.428 22 A N 1.347 124.263 122.820 0.159 0.000 1.908 22 A HA -0.166 4.154 4.320 0.001 0.000 0.218 22 A C 2.561 180.224 177.584 0.133 0.000 1.181 22 A CA 2.281 54.406 52.037 0.147 0.000 0.627 22 A CB -1.271 17.817 19.000 0.146 0.000 0.818 22 A HN 0.516 nan 8.150 nan 0.000 0.445 23 T N 0.080 114.695 114.554 0.100 0.000 2.732 23 T HA -0.027 4.323 4.350 0.001 0.000 0.261 23 T C 1.861 176.567 174.700 0.011 0.000 1.040 23 T CA 1.389 63.542 62.100 0.088 0.000 1.145 23 T CB -0.392 68.525 68.868 0.082 0.000 0.866 23 T HN 0.392 nan 8.240 nan 0.000 0.427 24 I N 0.241 120.760 120.570 -0.085 0.000 2.099 24 I HA -0.159 4.011 4.170 0.001 0.000 0.239 24 I C 2.098 178.011 176.117 -0.340 0.000 1.066 24 I CA 1.702 62.831 61.300 -0.285 0.000 1.324 24 I CB -0.399 37.293 38.000 -0.513 0.000 1.037 24 I HN 0.159 nan 8.210 nan 0.000 0.401 25 F N 0.750 120.616 119.950 -0.140 0.000 2.206 25 F HA -0.195 4.332 4.527 0.001 0.000 0.298 25 F C 2.940 178.650 175.800 -0.150 0.000 1.090 25 F CA 1.387 59.250 58.000 -0.228 0.000 1.323 25 F CB -0.758 37.909 39.000 -0.556 0.000 1.028 25 F HN 0.118 nan 8.300 nan 0.000 0.492 26 S N -0.009 115.738 115.700 0.078 0.000 2.368 26 S HA -0.105 4.365 4.470 0.001 0.000 0.225 26 S C 2.384 177.005 174.600 0.034 0.000 1.030 26 S CA 1.100 59.350 58.200 0.084 0.000 0.999 26 S CB -1.453 61.831 63.200 0.140 0.000 0.844 26 S HN 0.351 nan 8.310 nan 0.000 0.459 27 G N 1.944 110.747 108.800 0.004 0.000 2.418 27 G HA2 -0.069 3.891 3.960 0.001 0.000 0.217 27 G HA3 -0.069 3.891 3.960 0.001 0.000 0.217 27 G C 1.434 176.306 174.900 -0.048 0.000 1.158 27 G CA 0.959 46.043 45.100 -0.028 0.000 0.771 27 G HN 0.557 nan 8.290 nan 0.000 0.545 28 I N 1.286 121.813 120.570 -0.070 0.000 2.226 28 I HA -0.116 4.055 4.170 0.001 0.000 0.245 28 I C 3.106 179.197 176.117 -0.044 0.000 1.100 28 I CA 1.005 62.263 61.300 -0.070 0.000 1.374 28 I CB -0.523 37.420 38.000 -0.094 0.000 1.057 28 I HN 0.255 nan 8.210 nan 0.000 0.413 29 G N -0.028 108.755 108.800 -0.027 0.000 2.491 29 G HA2 -0.273 3.687 3.960 0.001 0.000 0.218 29 G HA3 -0.273 3.687 3.960 0.001 0.000 0.218 29 G C 1.775 176.671 174.900 -0.007 0.000 1.180 29 G CA 1.160 46.252 45.100 -0.014 0.000 0.774 29 G HN 0.350 nan 8.290 nan 0.000 0.562 30 S N 0.852 116.545 115.700 -0.012 0.000 2.355 30 S HA 0.022 4.492 4.470 0.001 0.000 0.222 30 S C 2.830 177.410 174.600 -0.032 0.000 1.031 30 S CA 1.244 59.428 58.200 -0.027 0.000 0.993 30 S CB -0.455 62.717 63.200 -0.047 0.000 0.859 30 S HN 0.614 nan 8.310 nan 0.000 0.453 31 A N 1.654 124.451 122.820 -0.037 0.000 1.883 31 A HA -0.191 4.129 4.320 0.001 0.000 0.217 31 A C 2.059 179.627 177.584 -0.027 0.000 1.186 31 A CA 1.745 53.760 52.037 -0.037 0.000 0.624 31 A CB -0.489 18.486 19.000 -0.043 0.000 0.822 31 A HN 0.451 nan 8.150 nan 0.000 0.444 32 K N -1.091 119.294 120.400 -0.025 0.000 2.025 32 K HA -0.069 4.252 4.320 0.001 0.000 0.207 32 K C 2.206 178.802 176.600 -0.008 0.000 1.049 32 K CA 1.105 57.382 56.287 -0.017 0.000 0.933 32 K CB -0.466 32.022 32.500 -0.020 0.000 0.714 32 K HN 0.465 nan 8.250 nan 0.000 0.438 33 G N 0.700 109.497 108.800 -0.004 0.000 2.404 33 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 33 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 33 G C 1.561 176.460 174.900 -0.003 0.000 1.174 33 G CA 0.649 45.752 45.100 0.005 0.000 0.780 33 G HN 0.092 nan 8.290 nan 0.000 0.537 34 V N 1.600 121.505 119.914 -0.014 0.000 2.407 34 V HA -0.067 4.054 4.120 0.001 0.000 0.248 34 V C 3.112 179.198 176.094 -0.014 0.000 1.055 34 V CA 1.970 64.257 62.300 -0.021 0.000 1.049 34 V CB -0.955 30.847 31.823 -0.035 0.000 0.662 34 V HN 0.442 nan 8.190 nan 0.000 0.455 35 G N -0.744 108.048 108.800 -0.013 0.000 2.433 35 G HA2 -0.346 3.614 3.960 0.001 0.000 0.216 35 G HA3 -0.346 3.614 3.960 0.001 0.000 0.216 35 G C 1.648 176.547 174.900 -0.001 0.000 1.186 35 G CA 1.217 46.312 45.100 -0.008 0.000 0.779 35 G HN 0.445 nan 8.290 nan 0.000 0.543 36 M N 0.592 120.193 119.600 0.002 0.000 2.080 36 M HA -0.113 4.367 4.480 0.001 0.000 0.260 36 M C 2.594 178.900 176.300 0.009 0.000 1.068 36 M CA 2.246 57.551 55.300 0.007 0.000 1.109 36 M CB -0.418 32.188 32.600 0.011 0.000 1.342 36 M HN 0.224 nan 8.290 nan 0.000 0.405 37 T N 0.156 114.714 114.554 0.007 0.000 2.746 37 T HA -0.081 4.270 4.350 0.001 0.000 0.267 37 T C 1.690 176.394 174.700 0.006 0.000 1.039 37 T CA 1.452 63.556 62.100 0.007 0.000 1.142 37 T CB -1.056 67.813 68.868 0.001 0.000 0.866 37 T HN 0.706 nan 8.240 nan 0.000 0.444 38 G N 1.438 110.241 108.800 0.004 0.000 2.469 38 G HA2 -0.256 3.704 3.960 0.001 0.000 0.219 38 G HA3 -0.256 3.704 3.960 0.001 0.000 0.219 38 G C 1.446 176.358 174.900 0.021 0.000 1.150 38 G CA 0.950 46.057 45.100 0.012 0.000 0.763 38 G HN 0.537 nan 8.290 nan 0.000 0.561 39 E N 0.506 120.715 120.200 0.015 0.000 2.051 39 E HA -0.060 4.291 4.350 0.001 0.000 0.192 39 E C 2.963 179.576 176.600 0.021 0.000 0.991 39 E CA 0.854 57.264 56.400 0.017 0.000 0.799 39 E CB -0.230 29.477 29.700 0.012 0.000 0.748 39 E HN 0.419 nan 8.360 nan 0.000 0.449 40 A N 1.482 124.313 122.820 0.019 0.000 1.902 40 A HA -0.125 4.195 4.320 0.001 0.000 0.217 40 A C 2.399 180.000 177.584 0.028 0.000 1.181 40 A CA 1.735 53.785 52.037 0.022 0.000 0.623 40 A CB -0.682 18.330 19.000 0.020 0.000 0.818 40 A HN 0.297 nan 8.150 nan 0.000 0.443 41 A N -0.200 122.638 122.820 0.029 0.000 1.902 41 A HA 0.167 4.488 4.320 0.001 0.000 0.217 41 A C 2.495 180.117 177.584 0.064 0.000 1.181 41 A CA 2.078 54.140 52.037 0.042 0.000 0.623 41 A CB -0.966 18.053 19.000 0.032 0.000 0.818 41 A HN 1.034 nan 8.150 nan 0.000 0.443 42 A N -0.113 122.741 122.820 0.056 0.000 1.898 42 A HA 0.185 4.505 4.320 0.001 0.000 0.216 42 A C 2.521 180.129 177.584 0.041 0.000 1.181 42 A CA 2.036 54.106 52.037 0.054 0.000 0.620 42 A CB -1.064 17.960 19.000 0.040 0.000 0.819 42 A HN 1.046 nan 8.150 nan 0.000 0.442 43 A N -0.304 122.535 122.820 0.032 0.000 1.883 43 A HA -0.109 4.212 4.320 0.001 0.000 0.217 43 A C 2.147 179.749 177.584 0.029 0.000 1.186 43 A CA 1.862 53.915 52.037 0.026 0.000 0.624 43 A CB -0.745 18.268 19.000 0.022 0.000 0.822 43 A HN 0.772 nan 8.150 nan 0.000 0.444 44 L N -0.076 121.168 121.223 0.036 0.000 2.042 44 L HA -0.137 4.203 4.340 0.001 0.000 0.210 44 L C 2.367 179.264 176.870 0.045 0.000 1.076 44 L CA 2.833 57.697 54.840 0.039 0.000 0.749 44 L CB -1.049 41.036 42.059 0.043 0.000 0.893 44 L HN 0.379 nan 8.230 nan 0.000 0.432 45 T N -1.292 113.296 114.554 0.058 0.000 2.881 45 T HA -0.152 4.198 4.350 0.001 0.000 0.270 45 T C 1.732 176.449 174.700 0.028 0.000 1.068 45 T CA 1.523 63.660 62.100 0.060 0.000 1.131 45 T CB -0.665 68.254 68.868 0.084 0.000 0.871 45 T HN 0.708 nan 8.240 nan 0.000 0.479 46 T N 0.302 114.869 114.554 0.022 0.000 2.962 46 T HA -0.059 4.291 4.350 0.001 0.000 0.270 46 T C 2.081 176.787 174.700 0.010 0.000 1.088 46 T CA 1.429 63.535 62.100 0.011 0.000 1.127 46 T CB -0.262 68.611 68.868 0.010 0.000 0.883 46 T HN 0.502 nan 8.240 nan 0.000 0.493 47 S N -0.063 115.647 115.700 0.016 0.000 2.613 47 S HA 0.251 4.722 4.470 0.001 0.000 0.235 47 S C 0.875 175.485 174.600 0.017 0.000 1.073 47 S CA -0.647 57.562 58.200 0.014 0.000 0.899 47 S CB 0.001 63.209 63.200 0.014 0.000 0.818 47 S HN 0.518 nan 8.310 nan 0.000 0.484 48 Q N 2.021 121.836 119.800 0.025 0.000 2.849 48 Q HA 0.376 4.716 4.340 0.001 0.000 0.289 48 Q C -2.284 173.742 176.000 0.045 0.000 1.012 48 Q CA -2.054 53.768 55.803 0.031 0.000 0.899 48 Q CB 1.810 30.568 28.738 0.033 0.000 1.235 48 Q HN 0.375 nan 8.270 nan 0.000 0.457 49 P HA -0.214 nan 4.420 nan 0.000 0.226 49 P C 0.944 178.288 177.300 0.073 0.000 1.153 49 P CA 1.057 64.182 63.100 0.041 0.000 0.777 49 P CB 0.329 32.024 31.700 -0.009 0.000 0.794 50 E N 1.664 121.898 120.200 0.056 0.000 2.333 50 E HA -0.176 4.175 4.350 0.001 0.000 0.198 50 E C 0.915 177.567 176.600 0.086 0.000 1.007 50 E CA 1.068 57.505 56.400 0.062 0.000 0.845 50 E CB -0.544 29.178 29.700 0.037 0.000 0.766 50 E HN 0.295 nan 8.360 nan 0.000 0.507 51 K N 0.004 120.461 120.400 0.095 0.000 2.446 51 K HA 0.114 4.434 4.320 0.001 0.000 0.203 51 K C 1.026 177.687 176.600 0.101 0.000 1.027 51 K CA -0.340 55.994 56.287 0.077 0.000 1.166 51 K CB -0.128 32.403 32.500 0.052 0.000 0.869 51 K HN -0.002 nan 8.250 nan 0.000 0.504 52 F N 1.628 121.576 119.950 -0.004 0.000 2.065 52 F HA -0.190 4.338 4.527 0.001 0.000 0.298 52 F C 2.069 177.865 175.800 -0.007 0.000 1.112 52 F CA 2.133 60.130 58.000 -0.006 0.000 1.212 52 F CB -0.726 38.269 39.000 -0.008 0.000 0.975 52 F HN 0.088 nan 8.300 nan 0.000 0.476 53 G N -0.289 108.416 108.800 -0.158 0.000 2.446 53 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 53 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 53 G C 1.526 176.288 174.900 -0.231 0.000 1.168 53 G CA 0.822 45.762 45.100 -0.265 0.000 0.771 53 G HN 0.404 nan 8.290 nan 0.000 0.551 54 Q N 0.299 120.024 119.800 -0.125 0.000 2.119 54 Q HA 0.011 4.351 4.340 0.001 0.000 0.201 54 Q C 3.013 178.948 176.000 -0.109 0.000 0.972 54 Q CA 1.306 57.054 55.803 -0.091 0.000 0.847 54 Q CB -0.518 28.195 28.738 -0.042 0.000 0.903 54 Q HN 0.465 nan 8.270 nan 0.000 0.433 55 A N 0.808 123.555 122.820 -0.123 0.000 1.933 55 A HA -0.160 4.160 4.320 0.001 0.000 0.218 55 A C 2.103 179.583 177.584 -0.172 0.000 1.175 55 A CA 1.080 53.053 52.037 -0.107 0.000 0.628 55 A CB -0.549 18.419 19.000 -0.054 0.000 0.814 55 A HN 0.305 nan 8.150 nan 0.000 0.444 56 L N 0.060 121.083 121.223 -0.333 0.000 2.046 56 L HA -0.106 4.234 4.340 0.001 0.000 0.208 56 L C 2.252 179.002 176.870 -0.201 0.000 1.077 56 L CA 1.640 56.270 54.840 -0.349 0.000 0.747 56 L CB -0.541 41.159 42.059 -0.598 0.000 0.896 56 L HN 0.450 nan 8.230 nan 0.000 0.432 57 I N -1.213 119.254 120.570 -0.172 0.000 2.163 57 I HA -0.364 3.806 4.170 0.001 0.000 0.243 57 I C 2.418 178.487 176.117 -0.081 0.000 1.085 57 I CA 1.410 62.643 61.300 -0.112 0.000 1.347 57 I CB -0.373 37.572 38.000 -0.092 0.000 1.044 57 I HN 0.238 nan 8.210 nan 0.000 0.408 58 L N 0.038 121.220 121.223 -0.069 0.000 2.042 58 L HA -0.290 4.050 4.340 0.001 0.000 0.210 58 L C 2.705 179.552 176.870 -0.038 0.000 1.076 58 L CA 1.515 56.333 54.840 -0.037 0.000 0.749 58 L CB -0.581 41.466 42.059 -0.019 0.000 0.893 58 L HN 0.384 nan 8.230 nan 0.000 0.432 59 Q N 0.115 119.881 119.800 -0.057 0.000 2.170 59 Q HA -0.195 4.145 4.340 0.001 0.000 0.203 59 Q C 2.287 178.254 176.000 -0.055 0.000 0.976 59 Q CA 1.208 56.981 55.803 -0.050 0.000 0.858 59 Q CB 0.034 28.737 28.738 -0.058 0.000 0.907 59 Q HN 0.560 nan 8.270 nan 0.000 0.433 60 L N 0.065 121.246 121.223 -0.070 0.000 2.217 60 L HA -0.167 4.173 4.340 0.001 0.000 0.211 60 L C 2.079 178.908 176.870 -0.068 0.000 1.107 60 L CA 0.033 54.827 54.840 -0.075 0.000 0.783 60 L CB -0.334 41.673 42.059 -0.086 0.000 0.919 60 L HN 0.263 nan 8.230 nan 0.000 0.442 61 L N 0.615 121.809 121.223 -0.048 0.000 1.990 61 L HA -0.154 4.187 4.340 0.001 0.000 0.213 61 L C -0.275 176.579 176.870 -0.027 0.000 1.072 61 L CA 2.275 57.096 54.840 -0.031 0.000 0.755 61 L CB -2.261 39.795 42.059 -0.005 0.000 0.889 61 L HN 0.191 nan 8.230 nan 0.000 0.432 62 P HA -0.004 nan 4.420 nan 0.000 0.242 62 P C 1.302 178.577 177.300 -0.042 0.000 1.197 62 P CA 1.038 64.133 63.100 -0.008 0.000 0.765 62 P CB -0.211 31.492 31.700 0.004 0.000 0.936 63 G N -0.411 108.344 108.800 -0.074 0.000 2.880 63 G HA2 -0.105 3.856 3.960 0.001 0.000 0.209 63 G HA3 -0.105 3.856 3.960 0.001 0.000 0.209 63 G C 1.305 176.100 174.900 -0.175 0.000 1.157 63 G CA 0.718 45.754 45.100 -0.106 0.000 0.779 63 G HN 0.316 nan 8.290 nan 0.000 0.539 64 T N -1.319 113.099 114.554 -0.227 0.000 2.904 64 T HA -0.074 4.277 4.350 0.001 0.000 0.267 64 T C 2.171 176.484 174.700 -0.645 0.000 1.059 64 T CA 1.202 63.019 62.100 -0.471 0.000 1.137 64 T CB -0.126 68.443 68.868 -0.498 0.000 0.879 64 T HN 0.206 nan 8.240 nan 0.000 0.467 65 Q N 1.624 121.259 119.800 -0.275 0.000 2.062 65 Q HA 0.023 4.363 4.340 0.001 0.000 0.209 65 Q C 2.652 178.641 176.000 -0.018 0.000 0.996 65 Q CA 2.203 57.983 55.803 -0.040 0.000 0.859 65 Q CB -1.170 27.614 28.738 0.076 0.000 0.920 65 Q HN 0.698 nan 8.270 nan 0.000 0.415 66 G N -0.385 108.383 108.800 -0.054 0.000 2.443 66 G HA2 -0.180 3.780 3.960 0.001 0.000 0.219 66 G HA3 -0.180 3.780 3.960 0.001 0.000 0.219 66 G C 1.274 176.183 174.900 0.014 0.000 1.131 66 G CA 0.559 45.657 45.100 -0.003 0.000 0.775 66 G HN 0.250 nan 8.290 nan 0.000 0.547 67 L N -0.981 120.172 121.223 -0.118 0.000 2.056 67 L HA -0.041 4.300 4.340 0.001 0.000 0.207 67 L C 2.656 179.566 176.870 0.067 0.000 1.078 67 L CA 0.917 55.705 54.840 -0.088 0.000 0.749 67 L CB -0.514 41.395 42.059 -0.250 0.000 0.901 67 L HN 0.272 nan 8.230 nan 0.000 0.433 68 Y N -0.074 120.239 120.300 0.022 0.000 2.128 68 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 68 Y C 2.661 178.754 175.900 0.320 0.000 1.154 68 Y CA 0.624 58.747 58.100 0.037 0.000 1.149 68 Y CB -0.804 37.645 38.460 -0.019 0.000 0.976 68 Y HN 0.205 nan 8.280 nan 0.000 0.505 69 G N -0.118 108.927 108.800 0.409 0.000 2.440 69 G HA2 -0.330 3.630 3.960 0.001 0.000 0.218 69 G HA3 -0.330 3.630 3.960 0.001 0.000 0.218 69 G C 1.479 176.565 174.900 0.310 0.000 1.154 69 G CA 0.954 46.250 45.100 0.327 0.000 0.767 69 G HN 0.426 nan 8.290 nan 0.000 0.552 70 F N 1.303 121.344 119.950 0.151 0.000 2.095 70 F HA -0.129 4.399 4.527 0.000 0.000 0.298 70 F C 2.738 178.665 175.800 0.210 0.000 1.104 70 F CA 1.677 59.752 58.000 0.125 0.000 1.232 70 F CB -0.415 38.612 39.000 0.045 0.000 0.987 70 F HN 0.010 nan 8.300 nan 0.000 0.475 71 V N 0.840 120.964 119.914 0.351 0.000 2.287 71 V HA -0.350 3.770 4.120 0.001 0.000 0.248 71 V C 2.489 178.789 176.094 0.343 0.000 1.053 71 V CA 1.787 64.303 62.300 0.360 0.000 1.027 71 V CB -0.738 31.401 31.823 0.526 0.000 0.646 71 V HN 0.345 nan 8.190 nan 0.000 0.447 72 I N 0.540 121.343 120.570 0.387 0.000 2.163 72 I HA -0.257 3.914 4.170 0.001 0.000 0.243 72 I C 2.725 178.914 176.117 0.120 0.000 1.085 72 I CA 2.068 63.510 61.300 0.236 0.000 1.347 72 I CB -1.721 36.418 38.000 0.232 0.000 1.044 72 I HN 0.327 nan 8.210 nan 0.000 0.408 73 A N 0.243 123.112 122.820 0.082 0.000 1.908 73 A HA -0.278 4.043 4.320 0.001 0.000 0.218 73 A C 2.313 179.881 177.584 -0.027 0.000 1.181 73 A CA 1.651 53.688 52.037 0.001 0.000 0.627 73 A CB -1.122 17.852 19.000 -0.043 0.000 0.818 73 A HN 0.387 nan 8.150 nan 0.000 0.445 74 F N 0.095 119.905 119.950 -0.234 0.000 2.259 74 F HA -0.011 4.517 4.527 0.001 0.000 0.298 74 F C 1.831 177.633 175.800 0.002 0.000 1.088 74 F CA 1.207 59.102 58.000 -0.175 0.000 1.358 74 F CB -0.142 38.667 39.000 -0.319 0.000 1.040 74 F HN 0.127 nan 8.300 nan 0.000 0.505 75 L N -0.368 120.889 121.223 0.056 0.000 2.056 75 L HA -0.204 4.136 4.340 0.001 0.000 0.207 75 L C 2.360 179.154 176.870 -0.127 0.000 1.078 75 L CA 1.171 55.991 54.840 -0.033 0.000 0.749 75 L CB -0.591 41.458 42.059 -0.017 0.000 0.901 75 L HN 0.106 nan 8.230 nan 0.000 0.433 76 I N -1.014 119.489 120.570 -0.113 0.000 2.163 76 I HA -0.352 3.818 4.170 0.001 0.000 0.243 76 I C 2.476 178.390 176.117 -0.340 0.000 1.085 76 I CA 1.460 62.598 61.300 -0.270 0.000 1.347 76 I CB -0.416 37.433 38.000 -0.252 0.000 1.044 76 I HN 0.132 nan 8.210 nan 0.000 0.408 77 F N 2.357 122.071 119.950 -0.394 0.000 2.063 77 F HA -0.272 4.255 4.527 0.001 0.000 0.298 77 F C 2.314 177.861 175.800 -0.422 0.000 1.109 77 F CA 2.165 59.918 58.000 -0.412 0.000 1.212 77 F CB -0.433 38.294 39.000 -0.455 0.000 0.973 77 F HN 0.089 nan 8.300 nan 0.000 0.480 78 I N -1.972 118.272 120.570 -0.542 0.000 3.001 78 I HA -0.106 4.064 4.170 0.001 0.000 0.268 78 I C 0.991 176.897 176.117 -0.352 0.000 1.267 78 I CA 1.249 62.242 61.300 -0.512 0.000 1.472 78 I CB -0.645 37.117 38.000 -0.396 0.000 1.089 78 I HN 0.131 nan 8.210 nan 0.000 0.468 79 N N 0.953 119.466 118.700 -0.313 0.000 2.235 79 N HA 0.211 4.951 4.740 0.001 0.000 0.209 79 N C 0.619 175.999 175.510 -0.216 0.000 1.122 79 N CA -0.143 52.798 53.050 -0.182 0.000 0.845 79 N CB 0.658 39.131 38.487 -0.024 0.000 1.004 79 N HN 0.217 nan 8.380 nan 0.000 0.499 80 L N 0.324 121.334 121.223 -0.355 0.000 2.636 80 L HA 0.403 4.743 4.340 0.001 0.000 0.163 80 L C 1.195 177.954 176.870 -0.185 0.000 1.052 80 L CA 0.725 55.375 54.840 -0.317 0.000 1.170 80 L CB -0.619 41.205 42.059 -0.392 0.000 1.864 80 L HN 0.292 nan 8.230 nan 0.000 0.472 81 G N -2.152 106.551 108.800 -0.162 0.000 2.435 81 G HA2 0.126 4.086 3.960 0.001 0.000 0.603 81 G HA3 0.126 4.086 3.960 0.001 0.000 0.603 81 G C -0.015 174.846 174.900 -0.066 0.000 1.496 81 G CA -0.021 45.019 45.100 -0.100 0.000 0.896 81 G HN 0.748 nan 8.290 nan 0.000 0.657 82 S N -0.478 115.189 115.700 -0.055 0.000 2.562 82 S HA 0.063 4.533 4.470 0.001 0.000 0.221 82 S C 1.339 175.923 174.600 -0.026 0.000 0.975 82 S CA 1.290 59.466 58.200 -0.039 0.000 0.918 82 S CB 0.145 63.323 63.200 -0.037 0.000 0.772 82 S HN 0.878 nan 8.310 nan 0.000 0.531 83 D N 0.683 121.070 120.400 -0.022 0.000 2.336 83 D HA 0.085 4.725 4.640 0.001 0.000 0.229 83 D C 0.533 176.833 176.300 -0.001 0.000 1.061 83 D CA -0.210 53.781 54.000 -0.015 0.000 0.875 83 D CB -0.431 40.359 40.800 -0.016 0.000 0.904 83 D HN 0.408 nan 8.370 nan 0.000 0.525 84 M N 1.879 121.486 119.600 0.012 0.000 2.238 84 M HA 0.056 4.536 4.480 0.001 0.000 0.350 84 M C 0.220 176.548 176.300 0.047 0.000 1.321 84 M CA -0.196 55.132 55.300 0.045 0.000 1.097 84 M CB 0.709 33.355 32.600 0.078 0.000 1.713 84 M HN 0.035 nan 8.290 nan 0.000 0.455 85 S N 3.417 119.143 115.700 0.045 0.000 2.614 85 S HA 0.197 4.667 4.470 0.001 0.000 0.265 85 S C 0.882 175.523 174.600 0.070 0.000 1.303 85 S CA -1.068 57.154 58.200 0.036 0.000 1.000 85 S CB 1.300 64.505 63.200 0.009 0.000 0.935 85 S HN 0.639 nan 8.310 nan 0.000 0.551 86 V N 1.944 121.898 119.914 0.065 0.000 2.407 86 V HA -0.132 3.988 4.120 0.001 0.000 0.248 86 V C 2.501 178.582 176.094 -0.022 0.000 1.055 86 V CA 1.673 64.024 62.300 0.086 0.000 1.049 86 V CB -0.865 31.006 31.823 0.081 0.000 0.662 86 V HN 0.799 nan 8.190 nan 0.000 0.455 87 V N -0.362 119.529 119.914 -0.038 0.000 2.255 87 V HA -0.384 3.737 4.120 0.001 0.000 0.247 87 V C 2.420 178.471 176.094 -0.072 0.000 1.051 87 V CA 2.599 64.857 62.300 -0.071 0.000 1.018 87 V CB -0.634 31.152 31.823 -0.061 0.000 0.641 87 V HN 0.607 nan 8.190 nan 0.000 0.445 88 Q N -0.283 119.494 119.800 -0.039 0.000 2.084 88 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 88 Q C 2.275 178.297 176.000 0.036 0.000 0.978 88 Q CA 1.911 57.675 55.803 -0.065 0.000 0.844 88 Q CB -0.499 28.232 28.738 -0.012 0.000 0.898 88 Q HN 0.680 nan 8.270 nan 0.000 0.426 89 G N 1.024 109.934 108.800 0.182 0.000 2.446 89 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 89 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 89 G C 1.380 176.419 174.900 0.232 0.000 1.168 89 G CA 0.868 46.171 45.100 0.338 0.000 0.771 89 G HN 0.317 nan 8.290 nan 0.000 0.551 90 L N 0.417 121.630 121.223 -0.016 0.000 2.083 90 L HA -0.087 4.254 4.340 0.001 0.000 0.209 90 L C 2.748 179.586 176.870 -0.052 0.000 1.083 90 L CA 0.806 55.564 54.840 -0.137 0.000 0.752 90 L CB -0.460 41.424 42.059 -0.290 0.000 0.899 90 L HN 0.127 nan 8.230 nan 0.000 0.433 91 N N 0.175 118.817 118.700 -0.096 0.000 2.104 91 N HA -0.197 4.544 4.740 0.001 0.000 0.190 91 N C 1.806 177.237 175.510 -0.131 0.000 1.024 91 N CA 1.564 54.517 53.050 -0.162 0.000 0.853 91 N CB -0.480 37.836 38.487 -0.286 0.000 1.008 91 N HN 0.258 nan 8.380 nan 0.000 0.424 92 F N 0.528 120.480 119.950 0.003 0.000 2.134 92 F HA -0.132 4.395 4.527 0.001 0.000 0.299 92 F C 2.208 178.036 175.800 0.047 0.000 1.097 92 F CA 0.310 58.321 58.000 0.018 0.000 1.264 92 F CB -0.286 38.731 39.000 0.029 0.000 1.001 92 F HN 0.022 nan 8.300 nan 0.000 0.479 93 L N 0.574 121.948 121.223 0.251 0.000 2.046 93 L HA -0.080 4.260 4.340 0.001 0.000 0.208 93 L C 2.433 179.389 176.870 0.143 0.000 1.077 93 L CA 2.152 57.112 54.840 0.200 0.000 0.747 93 L CB -1.489 40.686 42.059 0.194 0.000 0.896 93 L HN 0.106 nan 8.230 nan 0.000 0.432 94 G N -1.135 107.714 108.800 0.082 0.000 2.421 94 G HA2 -0.268 3.693 3.960 0.001 0.000 0.216 94 G HA3 -0.268 3.693 3.960 0.001 0.000 0.216 94 G C 1.615 176.556 174.900 0.069 0.000 1.171 94 G CA 0.851 45.983 45.100 0.053 0.000 0.775 94 G HN 0.641 nan 8.290 nan 0.000 0.543 95 A N 1.145 124.002 122.820 0.062 0.000 1.978 95 A HA -0.050 4.270 4.320 0.001 0.000 0.220 95 A C 2.690 180.339 177.584 0.107 0.000 1.170 95 A CA 2.586 54.661 52.037 0.064 0.000 0.636 95 A CB -0.605 18.427 19.000 0.053 0.000 0.810 95 A HN 0.791 nan 8.150 nan 0.000 0.448 96 S N -0.418 115.368 115.700 0.145 0.000 2.461 96 S HA 0.044 4.514 4.470 0.001 0.000 0.228 96 S C 1.794 176.494 174.600 0.167 0.000 1.005 96 S CA 0.896 59.190 58.200 0.156 0.000 0.942 96 S CB -0.602 62.700 63.200 0.170 0.000 0.776 96 S HN 0.466 nan 8.310 nan 0.000 0.514 97 L N 1.406 122.740 121.223 0.184 0.000 2.017 97 L HA 0.008 4.348 4.340 0.001 0.000 0.208 97 L C -0.503 176.532 176.870 0.275 0.000 1.073 97 L CA 1.277 56.277 54.840 0.267 0.000 0.745 97 L CB -1.927 40.276 42.059 0.242 0.000 0.894 97 L HN 0.245 nan 8.230 nan 0.000 0.432 98 P HA -0.234 nan 4.420 nan 0.000 0.214 98 P C 1.770 179.195 177.300 0.209 0.000 1.163 98 P CA 1.492 64.703 63.100 0.186 0.000 0.889 98 P CB 0.027 31.803 31.700 0.127 0.000 0.790 99 I N -0.652 120.035 120.570 0.195 0.000 2.315 99 I HA -0.148 4.022 4.170 0.001 0.000 0.248 99 I C 2.024 178.253 176.117 0.186 0.000 1.117 99 I CA 1.061 62.499 61.300 0.230 0.000 1.404 99 I CB -1.274 36.901 38.000 0.291 0.000 1.071 99 I HN -0.172 nan 8.210 nan 0.000 0.419 100 A N 0.019 122.901 122.820 0.104 0.000 1.873 100 A HA -0.238 4.082 4.320 0.001 0.000 0.218 100 A C 2.144 179.581 177.584 -0.246 0.000 1.193 100 A CA 2.359 54.335 52.037 -0.102 0.000 0.629 100 A CB -1.214 17.606 19.000 -0.301 0.000 0.826 100 A HN 0.456 nan 8.150 nan 0.000 0.447 101 F N -0.115 119.935 119.950 0.168 0.000 2.446 101 F HA -0.008 4.519 4.527 0.000 0.000 0.292 101 F C 2.875 178.880 175.800 0.341 0.000 1.096 101 F CA 1.297 59.432 58.000 0.225 0.000 1.438 101 F CB -0.520 38.571 39.000 0.151 0.000 1.107 101 F HN 0.328 nan 8.300 nan 0.000 0.546 102 T N -1.980 112.808 114.554 0.389 0.000 2.746 102 T HA -0.090 4.260 4.350 0.001 0.000 0.267 102 T C 2.371 177.260 174.700 0.316 0.000 1.039 102 T CA 1.260 63.563 62.100 0.339 0.000 1.142 102 T CB -1.268 67.766 68.868 0.275 0.000 0.866 102 T HN 0.276 nan 8.240 nan 0.000 0.444 103 G N 2.010 110.969 108.800 0.266 0.000 2.491 103 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 103 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 103 G C 1.449 176.448 174.900 0.165 0.000 1.180 103 G CA 1.154 46.387 45.100 0.221 0.000 0.774 103 G HN 0.491 nan 8.290 nan 0.000 0.562 104 L N -0.272 121.028 121.223 0.129 0.000 1.971 104 L HA -0.009 4.331 4.340 0.001 0.000 0.215 104 L C 2.649 179.495 176.870 -0.039 0.000 1.072 104 L CA 1.962 56.800 54.840 -0.003 0.000 0.758 104 L CB -0.742 41.257 42.059 -0.100 0.000 0.889 104 L HN 0.230 nan 8.230 nan 0.000 0.433 105 F N -0.449 119.597 119.950 0.160 0.000 2.187 105 F HA -0.111 4.416 4.527 0.001 0.000 0.295 105 F C 2.811 178.681 175.800 0.117 0.000 1.091 105 F CA 1.252 59.330 58.000 0.131 0.000 1.308 105 F CB -1.020 38.053 39.000 0.122 0.000 1.030 105 F HN 0.294 nan 8.300 nan 0.000 0.487 106 S N 0.044 115.933 115.700 0.315 0.000 2.368 106 S HA -0.103 4.367 4.470 0.001 0.000 0.225 106 S C 2.420 177.126 174.600 0.177 0.000 1.030 106 S CA 1.118 59.467 58.200 0.248 0.000 0.999 106 S CB -1.471 61.898 63.200 0.282 0.000 0.844 106 S HN 0.346 nan 8.310 nan 0.000 0.459 107 G N 2.204 111.090 108.800 0.143 0.000 2.491 107 G HA2 -0.167 3.793 3.960 0.001 0.000 0.218 107 G HA3 -0.167 3.793 3.960 0.001 0.000 0.218 107 G C 1.426 176.365 174.900 0.065 0.000 1.180 107 G CA 1.193 46.344 45.100 0.084 0.000 0.774 107 G HN 0.568 nan 8.290 nan 0.000 0.562 108 I N 1.427 122.032 120.570 0.058 0.000 2.127 108 I HA -0.210 3.960 4.170 0.001 0.000 0.241 108 I C 3.344 179.506 176.117 0.075 0.000 1.075 108 I CA 1.170 62.499 61.300 0.049 0.000 1.334 108 I CB -0.317 37.699 38.000 0.027 0.000 1.040 108 I HN 0.258 nan 8.210 nan 0.000 0.405 109 A N -0.108 122.779 122.820 0.112 0.000 1.908 109 A HA -0.313 4.008 4.320 0.001 0.000 0.218 109 A C 2.309 179.949 177.584 0.093 0.000 1.181 109 A CA 2.079 54.180 52.037 0.107 0.000 0.627 109 A CB -0.796 18.282 19.000 0.130 0.000 0.818 109 A HN 0.530 nan 8.150 nan 0.000 0.445 110 Q N -0.816 119.046 119.800 0.103 0.000 2.084 110 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 110 Q C 2.100 178.140 176.000 0.066 0.000 0.978 110 Q CA 1.548 57.407 55.803 0.093 0.000 0.844 110 Q CB -0.554 28.241 28.738 0.096 0.000 0.898 110 Q HN 0.601 nan 8.270 nan 0.000 0.426 111 G N 0.985 109.817 108.800 0.052 0.000 2.476 111 G HA2 -0.311 3.649 3.960 0.001 0.000 0.218 111 G HA3 -0.311 3.649 3.960 0.001 0.000 0.218 111 G C 1.303 176.225 174.900 0.037 0.000 1.164 111 G CA 1.131 46.252 45.100 0.035 0.000 0.768 111 G HN 0.312 nan 8.290 nan 0.000 0.560 112 K N -0.214 120.211 120.400 0.042 0.000 2.032 112 K HA -0.046 4.275 4.320 0.001 0.000 0.209 112 K C 2.622 179.243 176.600 0.036 0.000 1.048 112 K CA 1.302 57.610 56.287 0.036 0.000 0.927 112 K CB -0.289 32.233 32.500 0.037 0.000 0.712 112 K HN 0.253 nan 8.250 nan 0.000 0.441 113 V N 1.142 121.085 119.914 0.049 0.000 2.358 113 V HA -0.237 3.883 4.120 0.001 0.000 0.246 113 V C 2.332 178.468 176.094 0.070 0.000 1.047 113 V CA 1.978 64.313 62.300 0.058 0.000 1.035 113 V CB -0.800 31.074 31.823 0.086 0.000 0.658 113 V HN 0.350 nan 8.190 nan 0.000 0.452 114 A N 0.354 123.211 122.820 0.062 0.000 1.877 114 A HA -0.117 4.203 4.320 0.001 0.000 0.216 114 A C 2.469 180.078 177.584 0.041 0.000 1.186 114 A CA 2.158 54.226 52.037 0.051 0.000 0.620 114 A CB -0.909 18.111 19.000 0.033 0.000 0.822 114 A HN 0.580 nan 8.150 nan 0.000 0.443 115 A N -0.082 122.758 122.820 0.033 0.000 1.917 115 A HA 0.072 4.393 4.320 0.001 0.000 0.219 115 A C 2.490 180.093 177.584 0.031 0.000 1.182 115 A CA 2.327 54.380 52.037 0.027 0.000 0.633 115 A CB -1.040 17.974 19.000 0.023 0.000 0.819 115 A HN 1.154 nan 8.150 nan 0.000 0.448 116 A N -0.699 122.142 122.820 0.034 0.000 1.972 116 A HA 0.149 4.469 4.320 0.001 0.000 0.219 116 A C 2.332 179.948 177.584 0.054 0.000 1.169 116 A CA 1.779 53.834 52.037 0.031 0.000 0.635 116 A CB -1.203 17.805 19.000 0.013 0.000 0.810 116 A HN 0.756 nan 8.150 nan 0.000 0.446 117 G N -0.144 108.701 108.800 0.075 0.000 2.443 117 G HA2 -0.099 3.861 3.960 0.001 0.000 0.219 117 G HA3 -0.099 3.861 3.960 0.001 0.000 0.219 117 G C 1.334 176.274 174.900 0.066 0.000 1.131 117 G CA 0.872 46.031 45.100 0.097 0.000 0.775 117 G HN 0.374 nan 8.290 nan 0.000 0.547 118 I N 0.663 121.261 120.570 0.046 0.000 2.335 118 I HA -0.142 4.028 4.170 0.001 0.000 0.251 118 I C 2.695 178.835 176.117 0.040 0.000 1.129 118 I CA 1.102 62.424 61.300 0.035 0.000 1.402 118 I CB -0.636 37.381 38.000 0.028 0.000 1.069 118 I HN 0.218 nan 8.210 nan 0.000 0.424 119 Q N 0.246 120.071 119.800 0.042 0.000 2.172 119 Q HA -0.034 4.306 4.340 0.001 0.000 0.200 119 Q C 2.370 178.400 176.000 0.050 0.000 0.964 119 Q CA 0.992 56.819 55.803 0.039 0.000 0.855 119 Q CB -0.012 28.745 28.738 0.031 0.000 0.918 119 Q HN 0.534 nan 8.270 nan 0.000 0.444 120 I N 0.253 120.862 120.570 0.066 0.000 2.179 120 I HA -0.294 3.877 4.170 0.001 0.000 0.242 120 I C 2.188 178.350 176.117 0.075 0.000 1.088 120 I CA 0.661 62.011 61.300 0.083 0.000 1.357 120 I CB -0.309 37.760 38.000 0.115 0.000 1.051 120 I HN 0.159 nan 8.210 nan 0.000 0.409 121 L N 1.146 122.405 121.223 0.061 0.000 2.079 121 L HA -0.172 4.169 4.340 0.001 0.000 0.210 121 L C 2.541 179.438 176.870 0.043 0.000 1.081 121 L CA 2.097 56.965 54.840 0.047 0.000 0.752 121 L CB -0.822 41.257 42.059 0.034 0.000 0.896 121 L HN 0.208 nan 8.230 nan 0.000 0.433 122 A N -1.272 121.573 122.820 0.042 0.000 1.930 122 A HA -0.138 4.182 4.320 0.001 0.000 0.217 122 A C 2.273 179.880 177.584 0.039 0.000 1.175 122 A CA 1.548 53.608 52.037 0.037 0.000 0.627 122 A CB -0.263 18.757 19.000 0.033 0.000 0.815 122 A HN 0.383 nan 8.150 nan 0.000 0.443 123 K N -0.984 119.443 120.400 0.045 0.000 2.262 123 K HA 0.125 4.446 4.320 0.001 0.000 0.200 123 K C -0.103 176.534 176.600 0.061 0.000 1.058 123 K CA 0.582 56.897 56.287 0.046 0.000 0.974 123 K CB 0.351 32.876 32.500 0.042 0.000 0.910 123 K HN 0.211 nan 8.250 nan 0.000 0.484 124 K N 1.542 121.993 120.400 0.084 0.000 2.954 124 K HA 0.210 4.530 4.320 0.001 0.000 0.171 124 K C -2.349 174.320 176.600 0.114 0.000 1.079 124 K CA -1.342 55.025 56.287 0.133 0.000 0.908 124 K CB 1.650 34.281 32.500 0.217 0.000 1.142 124 K HN -0.126 nan 8.250 nan 0.000 0.613 125 P HA -0.224 nan 4.420 nan 0.000 0.219 125 P C 1.043 178.337 177.300 -0.009 0.000 1.146 125 P CA 1.270 64.386 63.100 0.028 0.000 0.808 125 P CB 0.314 32.024 31.700 0.016 0.000 0.779 126 E N -0.450 119.715 120.200 -0.058 0.000 2.409 126 E HA -0.189 4.161 4.350 0.001 0.000 0.198 126 E C 0.793 177.207 176.600 -0.310 0.000 1.024 126 E CA 1.058 57.345 56.400 -0.189 0.000 0.861 126 E CB -0.998 28.549 29.700 -0.255 0.000 0.788 126 E HN 0.443 nan 8.360 nan 0.000 0.521 127 H N -0.164 118.904 119.070 -0.003 0.000 2.528 127 H HA 0.428 4.985 4.556 0.001 0.000 0.282 127 H C 1.384 176.701 175.328 -0.019 0.000 1.097 127 H CA 0.404 56.445 56.048 -0.011 0.000 1.121 127 H CB 0.750 30.515 29.762 0.004 0.000 1.590 127 H HN 0.284 nan 8.280 nan 0.000 0.553 128 A N 0.528 123.378 122.820 0.050 0.000 2.024 128 A HA -0.152 4.168 4.320 0.001 0.000 0.220 128 A C 2.330 179.913 177.584 -0.002 0.000 1.164 128 A CA 1.821 53.875 52.037 0.027 0.000 0.643 128 A CB -0.532 18.470 19.000 0.003 0.000 0.806 128 A HN 0.256 nan 8.150 nan 0.000 0.451 129 T N 0.011 114.552 114.554 -0.021 0.000 2.788 129 T HA -0.133 4.218 4.350 0.001 0.000 0.268 129 T C 1.849 176.487 174.700 -0.104 0.000 1.044 129 T CA 1.666 63.735 62.100 -0.052 0.000 1.139 129 T CB -0.175 68.662 68.868 -0.052 0.000 0.867 129 T HN 0.601 nan 8.240 nan 0.000 0.454 130 K N 0.704 121.036 120.400 -0.114 0.000 2.063 130 K HA -0.054 4.266 4.320 0.001 0.000 0.208 130 K C 2.665 179.033 176.600 -0.388 0.000 1.048 130 K CA 1.279 57.379 56.287 -0.313 0.000 0.928 130 K CB -0.564 31.809 32.500 -0.211 0.000 0.713 130 K HN 0.381 nan 8.250 nan 0.000 0.442 131 G N 1.668 110.430 108.800 -0.063 0.000 2.446 131 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 131 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 131 G C 1.523 176.451 174.900 0.047 0.000 1.168 131 G CA 0.926 46.083 45.100 0.095 0.000 0.771 131 G HN 0.157 nan 8.290 nan 0.000 0.551 132 I N 0.454 121.012 120.570 -0.021 0.000 2.226 132 I HA -0.161 4.009 4.170 0.001 0.000 0.245 132 I C 2.676 178.773 176.117 -0.033 0.000 1.100 132 I CA 0.876 62.163 61.300 -0.021 0.000 1.374 132 I CB -0.206 37.772 38.000 -0.037 0.000 1.057 132 I HN 0.159 nan 8.210 nan 0.000 0.413 133 I N 0.034 120.530 120.570 -0.123 0.000 2.179 133 I HA -0.300 3.870 4.170 0.001 0.000 0.242 133 I C 2.374 178.464 176.117 -0.044 0.000 1.088 133 I CA 1.677 62.895 61.300 -0.136 0.000 1.357 133 I CB -0.396 37.464 38.000 -0.233 0.000 1.051 133 I HN 0.083 nan 8.210 nan 0.000 0.409 134 F N 0.784 120.748 119.950 0.025 0.000 2.126 134 F HA -0.304 4.223 4.527 0.000 0.000 0.299 134 F C 2.649 178.472 175.800 0.038 0.000 1.096 134 F CA 0.968 58.987 58.000 0.031 0.000 1.255 134 F CB -0.444 38.572 39.000 0.026 0.000 0.997 134 F HN 0.059 nan 8.300 nan 0.000 0.479 135 A N -0.007 122.945 122.820 0.220 0.000 1.930 135 A HA -0.030 4.290 4.320 0.001 0.000 0.217 135 A C 2.304 179.952 177.584 0.107 0.000 1.175 135 A CA 1.345 53.466 52.037 0.140 0.000 0.627 135 A CB -1.095 17.964 19.000 0.098 0.000 0.815 135 A HN 0.316 nan 8.150 nan 0.000 0.443 136 A N -0.654 122.212 122.820 0.076 0.000 1.972 136 A HA -0.130 4.190 4.320 0.001 0.000 0.219 136 A C 2.082 179.704 177.584 0.062 0.000 1.169 136 A CA 1.865 53.932 52.037 0.050 0.000 0.635 136 A CB -0.495 18.514 19.000 0.016 0.000 0.810 136 A HN 0.422 nan 8.150 nan 0.000 0.446 137 M N -0.272 119.387 119.600 0.098 0.000 2.202 137 M HA -0.109 4.372 4.480 0.001 0.000 0.262 137 M C 2.043 178.435 176.300 0.154 0.000 1.063 137 M CA 1.221 56.590 55.300 0.114 0.000 1.097 137 M CB -1.388 31.312 32.600 0.167 0.000 1.382 137 M HN 0.254 nan 8.290 nan 0.000 0.413 138 V N -0.160 119.866 119.914 0.186 0.000 2.667 138 V HA -0.185 3.935 4.120 0.001 0.000 0.252 138 V C 2.306 178.525 176.094 0.208 0.000 1.065 138 V CA 1.571 64.032 62.300 0.269 0.000 1.083 138 V CB -0.894 31.055 31.823 0.210 0.000 0.692 138 V HN 0.358 nan 8.190 nan 0.000 0.468 139 E N 1.076 121.335 120.200 0.100 0.000 2.160 139 E HA -0.217 4.133 4.350 0.001 0.000 0.195 139 E C 2.115 178.695 176.600 -0.033 0.000 0.991 139 E CA 1.967 58.411 56.400 0.072 0.000 0.810 139 E CB -0.531 29.204 29.700 0.058 0.000 0.742 139 E HN 0.619 nan 8.360 nan 0.000 0.466 140 T N -0.300 114.112 114.554 -0.236 0.000 2.680 140 T HA -0.245 4.105 4.350 0.001 0.000 0.268 140 T C 1.343 175.717 174.700 -0.543 0.000 1.033 140 T CA 1.990 63.783 62.100 -0.513 0.000 1.152 140 T CB -0.589 67.730 68.868 -0.914 0.000 0.859 140 T HN 0.373 nan 8.240 nan 0.000 0.452 141 Y N 0.841 121.189 120.300 0.081 0.000 2.457 141 Y HA 0.324 4.874 4.550 0.000 0.000 0.292 141 Y C 2.632 178.599 175.900 0.112 0.000 1.125 141 Y CA 0.183 58.336 58.100 0.088 0.000 1.254 141 Y CB -0.474 38.040 38.460 0.090 0.000 1.012 141 Y HN 0.200 nan 8.280 nan 0.000 0.555 142 A N 0.488 123.424 122.820 0.193 0.000 1.897 142 A HA -0.098 4.223 4.320 0.001 0.000 0.215 142 A C 2.122 179.723 177.584 0.028 0.000 1.181 142 A CA 1.354 53.515 52.037 0.206 0.000 0.620 142 A CB -0.870 18.330 19.000 0.333 0.000 0.821 142 A HN 0.459 nan 8.150 nan 0.000 0.443 143 I N -0.207 120.313 120.570 -0.083 0.000 2.202 143 I HA -0.247 3.924 4.170 0.001 0.000 0.242 143 I C 2.344 178.437 176.117 -0.041 0.000 1.091 143 I CA 1.041 62.224 61.300 -0.195 0.000 1.368 143 I CB -0.326 37.574 38.000 -0.166 0.000 1.058 143 I HN 0.281 nan 8.210 nan 0.000 0.410 144 L N 0.358 121.571 121.223 -0.017 0.000 2.046 144 L HA -0.151 4.189 4.340 0.001 0.000 0.208 144 L C 2.705 179.620 176.870 0.074 0.000 1.077 144 L CA 1.615 56.473 54.840 0.030 0.000 0.747 144 L CB -1.262 40.830 42.059 0.055 0.000 0.896 144 L HN 0.336 nan 8.230 nan 0.000 0.432 145 G N -0.217 108.653 108.800 0.116 0.000 2.446 145 G HA2 -0.340 3.620 3.960 0.001 0.000 0.217 145 G HA3 -0.340 3.620 3.960 0.001 0.000 0.217 145 G C 1.485 176.471 174.900 0.144 0.000 1.168 145 G CA 0.705 45.892 45.100 0.146 0.000 0.771 145 G HN 0.296 nan 8.290 nan 0.000 0.551 146 F N 1.293 121.218 119.950 -0.043 0.000 2.095 146 F HA -0.103 4.424 4.527 0.000 0.000 0.298 146 F C 2.701 178.510 175.800 0.014 0.000 1.104 146 F CA 1.527 59.488 58.000 -0.065 0.000 1.232 146 F CB -0.387 38.386 39.000 -0.379 0.000 0.987 146 F HN 0.009 nan 8.300 nan 0.000 0.475 147 V N 0.736 120.623 119.914 -0.045 0.000 2.295 147 V HA -0.318 3.802 4.120 0.001 0.000 0.246 147 V C 2.498 178.570 176.094 -0.037 0.000 1.049 147 V CA 1.670 63.911 62.300 -0.098 0.000 1.024 147 V CB -0.656 31.151 31.823 -0.028 0.000 0.648 147 V HN 0.324 nan 8.190 nan 0.000 0.447 148 I N -0.094 120.476 120.570 0.000 0.000 2.179 148 I HA -0.186 3.984 4.170 0.001 0.000 0.242 148 I C 2.622 178.745 176.117 0.011 0.000 1.088 148 I CA 1.613 62.924 61.300 0.018 0.000 1.357 148 I CB -1.365 36.657 38.000 0.037 0.000 1.051 148 I HN 0.282 nan 8.210 nan 0.000 0.409 149 S N 0.698 116.401 115.700 0.005 0.000 2.359 149 S HA -0.214 4.256 4.470 0.001 0.000 0.224 149 S C 1.964 176.537 174.600 -0.046 0.000 1.035 149 S CA 1.369 59.570 58.200 0.002 0.000 1.018 149 S CB -0.521 62.701 63.200 0.037 0.000 0.876 149 S HN 0.389 nan 8.310 nan 0.000 0.448 150 F N 2.039 121.806 119.950 -0.305 0.000 2.069 150 F HA -0.130 4.398 4.527 0.001 0.000 0.298 150 F C 1.895 177.604 175.800 -0.152 0.000 1.113 150 F CA 1.431 59.243 58.000 -0.314 0.000 1.214 150 F CB -0.297 38.386 39.000 -0.527 0.000 0.978 150 F HN 0.114 nan 8.300 nan 0.000 0.474 151 L N -0.376 120.899 121.223 0.086 0.000 2.083 151 L HA -0.246 4.094 4.340 0.001 0.000 0.209 151 L C 2.417 179.252 176.870 -0.058 0.000 1.083 151 L CA 1.117 55.976 54.840 0.033 0.000 0.752 151 L CB -0.704 41.384 42.059 0.048 0.000 0.899 151 L HN 0.243 nan 8.230 nan 0.000 0.433 152 L N -1.229 119.960 121.223 -0.058 0.000 2.109 152 L HA -0.151 4.189 4.340 0.001 0.000 0.207 152 L C 2.478 179.274 176.870 -0.123 0.000 1.086 152 L CA 0.548 55.341 54.840 -0.079 0.000 0.760 152 L CB -0.328 41.705 42.059 -0.044 0.000 0.910 152 L HN 0.050 nan 8.230 nan 0.000 0.437 153 V N 0.185 120.037 119.914 -0.105 0.000 2.295 153 V HA -0.286 3.834 4.120 0.001 0.000 0.246 153 V C 2.345 178.374 176.094 -0.109 0.000 1.049 153 V CA 1.579 63.852 62.300 -0.045 0.000 1.024 153 V CB -0.340 31.462 31.823 -0.035 0.000 0.648 153 V HN 0.358 nan 8.190 nan 0.000 0.447 154 L N 0.066 121.161 121.223 -0.214 0.000 2.265 154 L HA -0.122 4.219 4.340 0.001 0.000 0.215 154 L C 1.871 178.658 176.870 -0.137 0.000 1.117 154 L CA 1.356 56.085 54.840 -0.186 0.000 0.782 154 L CB -0.499 41.428 42.059 -0.221 0.000 0.914 154 L HN 0.466 nan 8.230 nan 0.000 0.441 155 N N -0.395 118.213 118.700 -0.153 0.000 2.205 155 N HA 0.152 4.892 4.740 0.001 0.000 0.201 155 N C 0.750 176.130 175.510 -0.217 0.000 1.128 155 N CA -0.001 52.962 53.050 -0.145 0.000 0.867 155 N CB 0.805 39.229 38.487 -0.104 0.000 0.996 155 N HN 0.150 nan 8.380 nan 0.000 0.503 156 A N 0.000 122.607 122.820 -0.355 0.000 2.254 156 A HA 0.000 4.320 4.320 0.001 0.000 0.244 156 A CA 0.000 51.683 52.037 -0.590 0.000 0.836 156 A CB 0.000 18.180 19.000 -1.366 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486