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 3lhr_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSPDPEIFRQ RFRQFGYQDS PGPREAVSQL RELCRLWLRP ETHTKEQILE DATA SEQUENCE LVVLEQFVAI LPKELQTWVR DHHPENGEEA VTVLEDLESE LDD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 S N -0.134 115.605 115.700 0.065 0.000 2.624 2 S HA 0.667 5.137 4.470 -0.000 0.000 0.263 2 S C -2.334 172.295 174.600 0.049 0.000 1.287 2 S CA -0.731 57.530 58.200 0.102 0.000 0.990 2 S CB 0.716 64.037 63.200 0.201 0.000 0.950 2 S HN 0.481 nan 8.310 nan 0.000 0.561 3 P HA 0.204 nan 4.420 nan 0.000 0.267 3 P C -0.537 176.684 177.300 -0.131 0.000 1.200 3 P CA -0.066 62.880 63.100 -0.257 0.000 0.772 3 P CB 0.091 31.294 31.700 -0.828 0.000 0.855 4 D N 2.716 123.057 120.400 -0.097 0.000 2.472 4 D HA -0.032 4.608 4.640 -0.000 0.000 0.237 4 D C -1.326 175.025 176.300 0.085 0.000 1.141 4 D CA -0.927 53.089 54.000 0.026 0.000 0.875 4 D CB 0.354 41.160 40.800 0.010 0.000 1.192 4 D HN 0.201 nan 8.370 nan 0.000 0.450 5 P HA -0.192 nan 4.420 nan 0.000 0.217 5 P C 0.853 178.316 177.300 0.272 0.000 1.151 5 P CA 1.147 64.506 63.100 0.433 0.000 0.849 5 P CB 0.147 32.107 31.700 0.433 0.000 0.787 6 E N -0.527 119.762 120.200 0.149 0.000 2.153 6 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 6 E C 1.809 178.380 176.600 -0.048 0.000 0.988 6 E CA 1.079 57.496 56.400 0.028 0.000 0.811 6 E CB -0.845 28.886 29.700 0.053 0.000 0.746 6 E HN 0.036 nan 8.360 nan 0.000 0.466 7 I N 0.210 120.728 120.570 -0.086 0.000 2.252 7 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 7 I C 1.830 177.876 176.117 -0.118 0.000 1.102 7 I CA 1.102 62.304 61.300 -0.163 0.000 1.385 7 I CB -1.266 36.540 38.000 -0.324 0.000 1.064 7 I HN 0.129 nan 8.210 nan 0.000 0.414 8 F N 1.102 121.071 119.950 0.031 0.000 2.134 8 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 8 F C 2.786 178.565 175.800 -0.035 0.000 1.097 8 F CA 1.369 59.405 58.000 0.059 0.000 1.264 8 F CB -0.978 38.116 39.000 0.155 0.000 1.001 8 F HN 0.051 nan 8.300 nan 0.000 0.479 9 R N 0.432 120.845 120.500 -0.145 0.000 2.073 9 R HA -0.190 4.149 4.340 -0.000 0.000 0.234 9 R C 2.150 178.289 176.300 -0.267 0.000 1.134 9 R CA 1.756 57.428 56.100 -0.712 0.000 0.952 9 R CB -0.347 29.230 30.300 -1.205 0.000 0.850 9 R HN 0.350 nan 8.270 nan 0.000 0.433 10 Q N -0.260 119.445 119.800 -0.158 0.000 2.084 10 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 10 Q C 2.264 178.267 176.000 0.004 0.000 0.978 10 Q CA 1.652 57.408 55.803 -0.079 0.000 0.844 10 Q CB -0.038 28.663 28.738 -0.061 0.000 0.898 10 Q HN 0.343 nan 8.270 nan 0.000 0.426 11 R N -0.365 120.176 120.500 0.069 0.000 2.096 11 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 11 R C 2.116 178.549 176.300 0.221 0.000 1.127 11 R CA 1.267 57.455 56.100 0.146 0.000 0.968 11 R CB -0.327 30.084 30.300 0.185 0.000 0.861 11 R HN 0.215 nan 8.270 nan 0.000 0.440 12 F N 1.840 121.825 119.950 0.057 0.000 2.095 12 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 12 F C 2.010 177.854 175.800 0.073 0.000 1.104 12 F CA 1.547 59.587 58.000 0.066 0.000 1.232 12 F CB 0.019 39.069 39.000 0.083 0.000 0.987 12 F HN -0.189 nan 8.300 nan 0.000 0.475 13 R N 0.230 120.631 120.500 -0.166 0.000 2.193 13 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 13 R C 1.950 178.188 176.300 -0.104 0.000 1.055 13 R CA 0.925 56.871 56.100 -0.257 0.000 0.995 13 R CB -0.802 29.388 30.300 -0.183 0.000 0.893 13 R HN 0.503 nan 8.270 nan 0.000 0.459 14 Q N -0.692 119.102 119.800 -0.011 0.000 2.384 14 Q HA 0.107 4.446 4.340 -0.000 0.000 0.207 14 Q C -0.133 175.910 176.000 0.072 0.000 0.904 14 Q CA -0.390 55.423 55.803 0.017 0.000 0.933 14 Q CB 0.234 28.983 28.738 0.018 0.000 1.077 14 Q HN 0.080 nan 8.270 nan 0.000 0.522 15 F N 1.004 120.940 119.950 -0.024 0.000 2.607 15 F HA 0.231 4.758 4.527 -0.001 0.000 0.374 15 F C 0.619 176.424 175.800 0.007 0.000 1.104 15 F CA 0.166 58.172 58.000 0.009 0.000 1.296 15 F CB 0.577 39.601 39.000 0.041 0.000 1.085 15 F HN -0.139 nan 8.300 nan 0.000 0.584 16 G N 5.071 113.472 108.800 -0.665 0.000 2.416 16 G HA2 0.184 4.144 3.960 -0.000 0.000 0.329 16 G HA3 0.184 4.144 3.960 -0.000 0.000 0.329 16 G C -0.395 174.209 174.900 -0.494 0.000 1.173 16 G CA -0.553 44.315 45.100 -0.387 0.000 0.929 16 G HN 0.852 nan 8.290 nan 0.000 0.475 17 Y N 1.059 121.200 120.300 -0.265 0.000 2.207 17 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 17 Y C 2.913 178.712 175.900 -0.169 0.000 1.156 17 Y CA 2.525 60.533 58.100 -0.154 0.000 1.182 17 Y CB 0.221 38.650 38.460 -0.051 0.000 0.979 17 Y HN 0.676 nan 8.280 nan 0.000 0.521 18 Q N -1.235 118.484 119.800 -0.135 0.000 2.466 18 Q HA -0.043 4.297 4.340 -0.000 0.000 0.210 18 Q C 0.469 176.330 176.000 -0.232 0.000 0.961 18 Q CA 0.859 56.553 55.803 -0.181 0.000 0.953 18 Q CB -0.069 28.625 28.738 -0.072 0.000 1.011 18 Q HN 0.341 nan 8.270 nan 0.000 0.516 19 D N 1.466 121.645 120.400 -0.368 0.000 2.347 19 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 19 D C 0.412 176.606 176.300 -0.177 0.000 0.976 19 D CA 0.721 54.521 54.000 -0.334 0.000 0.884 19 D CB 0.405 40.836 40.800 -0.614 0.000 0.915 19 D HN 0.396 nan 8.370 nan 0.000 0.526 20 S N -1.086 114.506 115.700 -0.179 0.000 2.667 20 S HA 0.564 5.033 4.470 -0.000 0.000 0.292 20 S C -2.395 172.128 174.600 -0.129 0.000 1.126 20 S CA -1.116 57.055 58.200 -0.048 0.000 0.881 20 S CB 2.366 65.645 63.200 0.131 0.000 1.132 20 S HN -0.319 nan 8.310 nan 0.000 0.492 21 P HA 0.326 nan 4.420 nan 0.000 0.241 21 P C 0.450 177.692 177.300 -0.097 0.000 1.191 21 P CA 0.668 63.722 63.100 -0.076 0.000 0.771 21 P CB -0.164 31.516 31.700 -0.033 0.000 0.929 22 G N -0.779 107.942 108.800 -0.132 0.000 2.356 22 G HA2 0.228 4.188 3.960 -0.000 0.000 0.294 22 G HA3 0.228 4.188 3.960 -0.000 0.000 0.294 22 G C -2.737 172.120 174.900 -0.072 0.000 1.423 22 G CA -0.720 44.318 45.100 -0.104 0.000 0.806 22 G HN -0.398 nan 8.290 nan 0.000 0.527 23 P HA -0.081 nan 4.420 nan 0.000 0.216 23 P C 1.595 178.966 177.300 0.118 0.000 1.153 23 P CA 0.733 63.936 63.100 0.172 0.000 0.844 23 P CB 0.336 32.176 31.700 0.234 0.000 0.787 24 R N 0.384 120.929 120.500 0.076 0.000 2.091 24 R HA -0.181 4.158 4.340 -0.000 0.000 0.238 24 R C 2.282 178.613 176.300 0.051 0.000 1.136 24 R CA 1.855 57.990 56.100 0.059 0.000 0.959 24 R CB -0.357 29.967 30.300 0.041 0.000 0.856 24 R HN 0.119 nan 8.270 nan 0.000 0.437 25 E N -0.243 119.982 120.200 0.043 0.000 2.072 25 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 25 E C 1.859 178.505 176.600 0.077 0.000 0.985 25 E CA 1.391 57.819 56.400 0.046 0.000 0.801 25 E CB -0.225 29.496 29.700 0.036 0.000 0.750 25 E HN 0.435 nan 8.360 nan 0.000 0.452 26 A N 0.611 123.504 122.820 0.122 0.000 1.883 26 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 26 A C 2.503 180.153 177.584 0.110 0.000 1.186 26 A CA 1.594 53.780 52.037 0.248 0.000 0.624 26 A CB -0.879 18.311 19.000 0.317 0.000 0.822 26 A HN 0.161 nan 8.150 nan 0.000 0.444 27 V N -0.289 119.691 119.914 0.110 0.000 2.295 27 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 27 V C 2.824 178.928 176.094 0.017 0.000 1.049 27 V CA 2.300 64.646 62.300 0.077 0.000 1.024 27 V CB -0.754 31.119 31.823 0.083 0.000 0.648 27 V HN 0.579 nan 8.190 nan 0.000 0.447 28 S N -0.602 115.102 115.700 0.008 0.000 2.365 28 S HA -0.341 4.129 4.470 -0.000 0.000 0.225 28 S C 2.005 176.565 174.600 -0.068 0.000 1.039 28 S CA 2.130 60.319 58.200 -0.018 0.000 1.033 28 S CB -0.366 62.831 63.200 -0.004 0.000 0.887 28 S HN 0.640 nan 8.310 nan 0.000 0.447 29 Q N 1.059 120.782 119.800 -0.128 0.000 2.084 29 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 29 Q C 1.965 177.764 176.000 -0.335 0.000 0.978 29 Q CA 1.411 57.055 55.803 -0.265 0.000 0.844 29 Q CB -0.465 28.015 28.738 -0.430 0.000 0.898 29 Q HN 0.522 nan 8.270 nan 0.000 0.426 30 L N -0.253 120.771 121.223 -0.331 0.000 2.046 30 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 30 L C 2.616 179.515 176.870 0.049 0.000 1.077 30 L CA 1.500 56.304 54.840 -0.059 0.000 0.747 30 L CB -0.401 41.709 42.059 0.086 0.000 0.896 30 L HN 0.235 nan 8.230 nan 0.000 0.432 31 R N -0.129 120.363 120.500 -0.012 0.000 2.083 31 R HA -0.244 4.096 4.340 -0.000 0.000 0.237 31 R C 2.218 178.466 176.300 -0.087 0.000 1.137 31 R CA 1.936 58.010 56.100 -0.043 0.000 0.951 31 R CB -0.380 29.900 30.300 -0.034 0.000 0.851 31 R HN 0.448 nan 8.270 nan 0.000 0.434 32 E N 1.098 121.250 120.200 -0.079 0.000 2.051 32 E HA -0.184 4.165 4.350 -0.000 0.000 0.192 32 E C 2.048 178.597 176.600 -0.086 0.000 0.991 32 E CA 1.020 57.371 56.400 -0.082 0.000 0.799 32 E CB -0.060 29.602 29.700 -0.063 0.000 0.748 32 E HN 0.259 nan 8.360 nan 0.000 0.449 33 L N 0.628 121.822 121.223 -0.047 0.000 2.046 33 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 33 L C 2.987 179.805 176.870 -0.087 0.000 1.077 33 L CA 1.169 56.028 54.840 0.033 0.000 0.747 33 L CB -0.715 41.467 42.059 0.204 0.000 0.896 33 L HN 0.453 nan 8.230 nan 0.000 0.432 34 C N 0.681 119.792 119.300 -0.315 0.000 2.429 34 C HA -0.128 4.331 4.460 -0.000 0.000 0.277 34 C C 3.018 177.823 174.990 -0.308 0.000 1.262 34 C CA 0.731 59.358 59.018 -0.652 0.000 1.733 34 C CB -0.741 26.496 27.740 -0.839 0.000 2.010 34 C HN 0.423 nan 8.230 nan 0.000 0.483 35 R N 0.242 120.602 120.500 -0.232 0.000 2.105 35 R HA -0.095 4.244 4.340 -0.000 0.000 0.239 35 R C 2.151 178.311 176.300 -0.233 0.000 1.135 35 R CA 1.670 57.648 56.100 -0.204 0.000 0.967 35 R CB -0.425 29.776 30.300 -0.164 0.000 0.861 35 R HN 0.557 nan 8.270 nan 0.000 0.442 36 L N -1.111 119.945 121.223 -0.278 0.000 2.217 36 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 36 L C 2.247 178.828 176.870 -0.482 0.000 1.107 36 L CA 0.650 55.159 54.840 -0.553 0.000 0.783 36 L CB -0.346 41.248 42.059 -0.774 0.000 0.919 36 L HN 0.337 nan 8.230 nan 0.000 0.442 37 W N 0.758 121.885 121.300 -0.289 0.000 2.444 37 W HA -0.090 4.569 4.660 -0.001 0.000 0.308 37 W C 1.961 178.461 176.519 -0.030 0.000 1.183 37 W CA 1.110 58.425 57.345 -0.051 0.000 1.340 37 W CB -0.302 29.162 29.460 0.006 0.000 1.138 37 W HN -0.089 nan 8.180 nan 0.000 0.510 38 L N 0.652 121.694 121.223 -0.302 0.000 2.446 38 L HA 0.165 4.505 4.340 -0.000 0.000 0.219 38 L C 0.698 177.492 176.870 -0.127 0.000 1.116 38 L CA 0.330 54.897 54.840 -0.455 0.000 0.844 38 L CB -0.519 41.207 42.059 -0.555 0.000 0.970 38 L HN -0.158 nan 8.230 nan 0.000 0.457 39 R N -0.489 119.908 120.500 -0.172 0.000 3.127 39 R HA -0.156 4.184 4.340 -0.000 0.000 0.247 39 R C -1.880 174.299 176.300 -0.202 0.000 0.896 39 R CA 0.069 56.035 56.100 -0.223 0.000 0.624 39 R CB -1.093 28.990 30.300 -0.362 0.000 1.154 39 R HN 0.243 nan 8.270 nan 0.000 0.474 40 P HA -0.209 nan 4.420 nan 0.000 0.223 40 P C 1.041 178.279 177.300 -0.105 0.000 1.151 40 P CA 1.244 64.282 63.100 -0.104 0.000 0.787 40 P CB 0.146 31.786 31.700 -0.100 0.000 0.788 41 E N 0.773 120.897 120.200 -0.128 0.000 2.268 41 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 41 E C 1.317 177.843 176.600 -0.125 0.000 0.995 41 E CA 1.909 58.242 56.400 -0.111 0.000 0.836 41 E CB -1.276 28.361 29.700 -0.105 0.000 0.763 41 E HN 0.346 nan 8.360 nan 0.000 0.491 42 T N -3.057 111.380 114.554 -0.196 0.000 2.955 42 T HA 0.132 4.482 4.350 -0.000 0.000 0.251 42 T C 0.541 175.144 174.700 -0.163 0.000 1.002 42 T CA -0.267 61.703 62.100 -0.215 0.000 0.970 42 T CB -0.345 68.338 68.868 -0.307 0.000 1.091 42 T HN 0.182 nan 8.240 nan 0.000 0.495 43 H N 2.202 121.227 119.070 -0.076 0.000 2.479 43 H HA 0.532 5.088 4.556 0.000 0.000 0.335 43 H C 0.509 175.791 175.328 -0.077 0.000 1.142 43 H CA -0.632 55.367 56.048 -0.080 0.000 1.234 43 H CB 1.578 31.272 29.762 -0.113 0.000 1.503 43 H HN 0.313 nan 8.280 nan 0.000 0.510 44 T N -0.480 114.119 114.554 0.075 0.000 2.813 44 T HA 0.061 4.411 4.350 -0.000 0.000 0.297 44 T C 1.384 176.071 174.700 -0.021 0.000 1.036 44 T CA -0.808 61.297 62.100 0.008 0.000 1.044 44 T CB 1.081 69.944 68.868 -0.008 0.000 0.993 44 T HN 0.607 nan 8.240 nan 0.000 0.535 45 K N 0.259 120.640 120.400 -0.033 0.000 2.077 45 K HA -0.201 4.119 4.320 -0.000 0.000 0.213 45 K C 2.424 178.987 176.600 -0.062 0.000 1.051 45 K CA 2.062 58.320 56.287 -0.048 0.000 0.929 45 K CB -0.099 32.378 32.500 -0.039 0.000 0.715 45 K HN 0.609 nan 8.250 nan 0.000 0.451 46 E N 0.585 120.752 120.200 -0.055 0.000 2.077 46 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 46 E C 2.084 178.626 176.600 -0.097 0.000 0.989 46 E CA 1.324 57.685 56.400 -0.065 0.000 0.800 46 E CB -0.111 29.559 29.700 -0.050 0.000 0.746 46 E HN 0.454 nan 8.360 nan 0.000 0.452 47 Q N 0.100 119.829 119.800 -0.117 0.000 2.119 47 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 47 Q C 2.392 178.221 176.000 -0.285 0.000 0.972 47 Q CA 0.819 56.493 55.803 -0.214 0.000 0.847 47 Q CB -0.083 28.495 28.738 -0.267 0.000 0.903 47 Q HN 0.293 nan 8.270 nan 0.000 0.433 48 I N 0.510 120.949 120.570 -0.219 0.000 2.226 48 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 48 I C 2.072 178.061 176.117 -0.214 0.000 1.100 48 I CA 1.121 62.273 61.300 -0.247 0.000 1.374 48 I CB -0.193 37.700 38.000 -0.179 0.000 1.057 48 I HN 0.204 nan 8.210 nan 0.000 0.413 49 L N 0.138 121.277 121.223 -0.141 0.000 2.056 49 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 49 L C 2.554 179.374 176.870 -0.083 0.000 1.078 49 L CA 1.163 55.947 54.840 -0.094 0.000 0.749 49 L CB -0.574 41.447 42.059 -0.064 0.000 0.901 49 L HN 0.186 nan 8.230 nan 0.000 0.433 50 E N 0.726 120.866 120.200 -0.100 0.000 2.130 50 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 50 E C 2.158 178.723 176.600 -0.058 0.000 0.998 50 E CA 1.380 57.732 56.400 -0.081 0.000 0.806 50 E CB -0.205 29.438 29.700 -0.096 0.000 0.738 50 E HN 0.390 nan 8.360 nan 0.000 0.459 51 L N -0.869 120.284 121.223 -0.117 0.000 2.109 51 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 51 L C 2.327 179.234 176.870 0.061 0.000 1.086 51 L CA 0.536 55.341 54.840 -0.059 0.000 0.760 51 L CB -0.269 41.620 42.059 -0.282 0.000 0.910 51 L HN 0.087 nan 8.230 nan 0.000 0.437 52 V N -0.645 119.254 119.914 -0.025 0.000 2.358 52 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 52 V C 2.442 178.625 176.094 0.147 0.000 1.047 52 V CA 1.394 63.755 62.300 0.102 0.000 1.035 52 V CB -0.112 31.725 31.823 0.023 0.000 0.658 52 V HN 0.175 nan 8.190 nan 0.000 0.452 53 V N -0.176 119.788 119.914 0.085 0.000 2.287 53 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 53 V C 2.404 178.590 176.094 0.155 0.000 1.053 53 V CA 2.180 64.536 62.300 0.094 0.000 1.027 53 V CB -0.654 31.188 31.823 0.031 0.000 0.646 53 V HN 0.522 nan 8.190 nan 0.000 0.447 54 L N 0.495 121.809 121.223 0.152 0.000 2.012 54 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 54 L C 2.479 179.500 176.870 0.252 0.000 1.073 54 L CA 2.485 57.452 54.840 0.212 0.000 0.748 54 L CB -0.863 41.297 42.059 0.168 0.000 0.891 54 L HN 0.518 nan 8.230 nan 0.000 0.431 55 E N -1.082 119.276 120.200 0.263 0.000 2.058 55 E HA -0.345 4.005 4.350 -0.000 0.000 0.194 55 E C 2.176 178.880 176.600 0.173 0.000 0.997 55 E CA 1.576 58.118 56.400 0.236 0.000 0.801 55 E CB -0.157 29.749 29.700 0.344 0.000 0.746 55 E HN 0.601 nan 8.360 nan 0.000 0.450 56 Q N -0.073 119.840 119.800 0.189 0.000 2.079 56 Q HA -0.165 4.174 4.340 -0.000 0.000 0.200 56 Q C 1.834 177.940 176.000 0.176 0.000 0.974 56 Q CA 1.577 57.473 55.803 0.155 0.000 0.840 56 Q CB -0.599 28.228 28.738 0.150 0.000 0.898 56 Q HN 0.398 nan 8.270 nan 0.000 0.430 57 F N -0.303 119.683 119.950 0.059 0.000 2.095 57 F HA -0.194 4.331 4.527 -0.003 0.000 0.298 57 F C 1.875 177.705 175.800 0.049 0.000 1.104 57 F CA 1.464 59.493 58.000 0.048 0.000 1.232 57 F CB -0.705 38.322 39.000 0.044 0.000 0.987 57 F HN -0.022 nan 8.300 nan 0.000 0.475 58 V N 0.639 120.516 119.914 -0.062 0.000 2.332 58 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 58 V C 2.789 178.804 176.094 -0.131 0.000 1.055 58 V CA 1.820 64.022 62.300 -0.163 0.000 1.038 58 V CB -1.720 30.092 31.823 -0.017 0.000 0.651 58 V HN 0.489 nan 8.190 nan 0.000 0.450 59 A N 0.552 123.345 122.820 -0.044 0.000 2.024 59 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 59 A C 2.059 179.612 177.584 -0.052 0.000 1.164 59 A CA 2.144 54.163 52.037 -0.031 0.000 0.643 59 A CB -0.624 18.383 19.000 0.012 0.000 0.806 59 A HN 0.788 nan 8.150 nan 0.000 0.451 60 I N -3.712 116.812 120.570 -0.078 0.000 3.956 60 I HA 0.334 4.503 4.170 -0.000 0.000 0.333 60 I C 0.115 176.161 176.117 -0.119 0.000 1.302 60 I CA -0.400 60.864 61.300 -0.060 0.000 1.122 60 I CB -0.030 37.974 38.000 0.007 0.000 1.013 60 I HN -0.018 nan 8.210 nan 0.000 0.405 61 L N 3.292 124.376 121.223 -0.233 0.000 2.453 61 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 61 L C -1.874 174.929 176.870 -0.112 0.000 1.182 61 L CA -1.484 53.211 54.840 -0.240 0.000 0.858 61 L CB -0.056 41.800 42.059 -0.338 0.000 1.120 61 L HN -0.027 nan 8.230 nan 0.000 0.474 62 P HA -0.037 nan 4.420 nan 0.000 0.268 62 P C 0.113 177.392 177.300 -0.035 0.000 1.208 62 P CA -0.207 62.868 63.100 -0.042 0.000 0.777 62 P CB 0.603 32.285 31.700 -0.030 0.000 0.875 63 K N 2.610 122.998 120.400 -0.021 0.000 2.059 63 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 63 K C 1.606 178.212 176.600 0.009 0.000 1.050 63 K CA 1.906 58.188 56.287 -0.009 0.000 0.927 63 K CB -0.432 32.065 32.500 -0.004 0.000 0.714 63 K HN 0.376 nan 8.250 nan 0.000 0.447 64 E N 0.240 120.445 120.200 0.007 0.000 2.051 64 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 64 E C 2.111 178.743 176.600 0.053 0.000 0.991 64 E CA 1.427 57.841 56.400 0.023 0.000 0.799 64 E CB -0.194 29.500 29.700 -0.010 0.000 0.748 64 E HN 0.377 nan 8.360 nan 0.000 0.449 65 L N 0.717 121.952 121.223 0.020 0.000 2.083 65 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 65 L C 2.833 179.754 176.870 0.084 0.000 1.083 65 L CA 1.111 55.981 54.840 0.049 0.000 0.752 65 L CB -0.527 41.529 42.059 -0.004 0.000 0.899 65 L HN 0.148 nan 8.230 nan 0.000 0.433 66 Q N -0.009 119.800 119.800 0.016 0.000 2.084 66 Q HA -0.195 4.144 4.340 -0.000 0.000 0.202 66 Q C 2.119 178.158 176.000 0.065 0.000 0.978 66 Q CA 2.207 58.008 55.803 -0.005 0.000 0.844 66 Q CB 0.021 28.738 28.738 -0.035 0.000 0.898 66 Q HN 0.430 nan 8.270 nan 0.000 0.426 67 T N 0.432 115.044 114.554 0.097 0.000 2.746 67 T HA -0.180 4.169 4.350 -0.000 0.000 0.267 67 T C 1.087 175.906 174.700 0.198 0.000 1.039 67 T CA 1.173 63.344 62.100 0.119 0.000 1.142 67 T CB -0.461 68.475 68.868 0.113 0.000 0.866 67 T HN 0.514 nan 8.240 nan 0.000 0.444 68 W N 1.684 123.017 121.300 0.055 0.000 2.354 68 W HA -0.188 4.474 4.660 0.003 0.000 0.315 68 W C 1.908 178.552 176.519 0.208 0.000 1.206 68 W CA 0.860 58.280 57.345 0.124 0.000 1.290 68 W CB -0.555 28.954 29.460 0.082 0.000 1.152 68 W HN 0.040 nan 8.180 nan 0.000 0.489 69 V N 1.675 121.745 119.914 0.258 0.000 2.287 69 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 69 V C 2.577 178.731 176.094 0.099 0.000 1.053 69 V CA 2.376 64.752 62.300 0.127 0.000 1.027 69 V CB -1.009 30.878 31.823 0.107 0.000 0.646 69 V HN 0.162 nan 8.190 nan 0.000 0.447 70 R N -0.194 120.355 120.500 0.081 0.000 2.117 70 R HA -0.195 4.144 4.340 -0.000 0.000 0.243 70 R C 2.049 178.374 176.300 0.042 0.000 1.143 70 R CA 1.802 57.937 56.100 0.059 0.000 0.968 70 R CB -0.442 29.884 30.300 0.042 0.000 0.863 70 R HN 0.521 nan 8.270 nan 0.000 0.444 71 D N -0.632 119.767 120.400 -0.001 0.000 2.264 71 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 71 D C 1.149 177.319 176.300 -0.216 0.000 0.966 71 D CA 1.144 55.077 54.000 -0.112 0.000 0.864 71 D CB -0.027 40.661 40.800 -0.187 0.000 0.933 71 D HN 0.367 nan 8.370 nan 0.000 0.499 72 H N -0.428 118.545 119.070 -0.163 0.000 2.547 72 H HA -0.006 4.551 4.556 0.000 0.000 0.266 72 H C 0.323 175.677 175.328 0.043 0.000 0.988 72 H CA 0.388 56.367 56.048 -0.116 0.000 1.147 72 H CB -0.405 29.241 29.762 -0.194 0.000 1.365 72 H HN 0.226 nan 8.280 nan 0.000 0.589 73 H N 0.140 119.222 119.070 0.020 0.000 2.506 73 H HA -0.101 4.455 4.556 -0.000 0.000 0.323 73 H C -2.490 172.878 175.328 0.066 0.000 1.076 73 H CA -0.045 56.023 56.048 0.033 0.000 1.108 73 H CB -1.188 28.577 29.762 0.004 0.000 1.569 73 H HN 0.311 nan 8.280 nan 0.000 0.399 74 P HA 0.071 nan 4.420 nan 0.000 0.271 74 P C 0.264 177.468 177.300 -0.161 0.000 1.218 74 P CA 0.095 63.139 63.100 -0.093 0.000 0.780 74 P CB 0.634 32.353 31.700 0.032 0.000 0.901 75 E N 0.957 121.079 120.200 -0.131 0.000 2.498 75 E HA 0.059 4.409 4.350 -0.000 0.000 0.203 75 E C 0.061 176.634 176.600 -0.044 0.000 1.013 75 E CA -0.024 56.320 56.400 -0.093 0.000 0.927 75 E CB 0.118 29.767 29.700 -0.084 0.000 1.012 75 E HN 0.598 nan 8.360 nan 0.000 0.482 76 N N -2.313 116.372 118.700 -0.025 0.000 3.020 76 N HA 0.189 4.928 4.740 -0.000 0.000 0.248 76 N C 0.679 176.191 175.510 0.003 0.000 1.480 76 N CA -0.500 52.538 53.050 -0.019 0.000 0.874 76 N CB 0.333 38.794 38.487 -0.043 0.000 1.433 76 N HN -0.128 nan 8.380 nan 0.000 0.530 77 G N -0.646 108.144 108.800 -0.016 0.000 2.432 77 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 77 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 77 G C 1.088 175.940 174.900 -0.080 0.000 1.135 77 G CA 1.208 46.276 45.100 -0.055 0.000 0.767 77 G HN 0.714 nan 8.290 nan 0.000 0.550 78 E N 0.780 120.944 120.200 -0.060 0.000 2.072 78 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 78 E C 2.229 178.818 176.600 -0.019 0.000 0.985 78 E CA 1.539 57.908 56.400 -0.050 0.000 0.801 78 E CB -0.357 29.319 29.700 -0.040 0.000 0.750 78 E HN 0.588 nan 8.360 nan 0.000 0.452 79 E N -0.425 119.773 120.200 -0.004 0.000 2.051 79 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 79 E C 1.965 178.587 176.600 0.038 0.000 0.991 79 E CA 1.209 57.617 56.400 0.013 0.000 0.799 79 E CB -0.301 29.405 29.700 0.010 0.000 0.748 79 E HN 0.333 nan 8.360 nan 0.000 0.449 80 A N 0.463 123.330 122.820 0.079 0.000 1.892 80 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 80 A C 2.433 180.141 177.584 0.206 0.000 1.188 80 A CA 1.762 53.910 52.037 0.185 0.000 0.631 80 A CB -0.838 18.373 19.000 0.352 0.000 0.822 80 A HN 0.251 nan 8.150 nan 0.000 0.447 81 V N 0.510 120.476 119.914 0.086 0.000 2.358 81 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 81 V C 3.012 179.141 176.094 0.059 0.000 1.047 81 V CA 2.448 64.778 62.300 0.050 0.000 1.035 81 V CB -1.289 30.483 31.823 -0.084 0.000 0.658 81 V HN 0.874 nan 8.190 nan 0.000 0.452 82 T N -0.739 113.834 114.554 0.033 0.000 2.915 82 T HA -0.129 4.220 4.350 -0.000 0.000 0.269 82 T C 1.838 176.561 174.700 0.039 0.000 1.071 82 T CA 1.590 63.707 62.100 0.028 0.000 1.132 82 T CB -0.491 68.386 68.868 0.016 0.000 0.878 82 T HN 0.467 nan 8.240 nan 0.000 0.479 83 V N 0.005 119.934 119.914 0.025 0.000 2.667 83 V HA 0.137 4.257 4.120 -0.000 0.000 0.252 83 V C 2.470 178.656 176.094 0.153 0.000 1.065 83 V CA 0.977 63.277 62.300 -0.001 0.000 1.083 83 V CB -1.145 30.483 31.823 -0.326 0.000 0.692 83 V HN 0.477 nan 8.190 nan 0.000 0.468 84 L N 0.032 121.346 121.223 0.152 0.000 2.109 84 L HA -0.039 4.300 4.340 -0.000 0.000 0.207 84 L C 2.816 179.728 176.870 0.071 0.000 1.086 84 L CA 1.850 56.765 54.840 0.126 0.000 0.760 84 L CB -0.627 41.521 42.059 0.149 0.000 0.910 84 L HN 0.344 nan 8.230 nan 0.000 0.437 85 E N -0.024 120.215 120.200 0.065 0.000 2.208 85 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 85 E C 1.553 178.175 176.600 0.038 0.000 0.988 85 E CA 0.710 57.134 56.400 0.040 0.000 0.828 85 E CB 0.058 29.776 29.700 0.029 0.000 0.763 85 E HN 0.418 nan 8.360 nan 0.000 0.478 86 D N 0.897 121.331 120.400 0.056 0.000 2.117 86 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 86 D C 2.009 178.340 176.300 0.053 0.000 0.987 86 D CA 0.879 54.918 54.000 0.065 0.000 0.829 86 D CB -0.165 40.695 40.800 0.101 0.000 0.961 86 D HN 0.158 nan 8.370 nan 0.000 0.460 87 L N 0.638 121.884 121.223 0.038 0.000 2.017 87 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 87 L C 2.512 179.363 176.870 -0.032 0.000 1.073 87 L CA 1.282 56.101 54.840 -0.034 0.000 0.745 87 L CB -0.465 41.507 42.059 -0.145 0.000 0.894 87 L HN 0.045 nan 8.230 nan 0.000 0.432 88 E N -0.079 120.109 120.200 -0.020 0.000 2.118 88 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 88 E C 2.234 178.831 176.600 -0.006 0.000 0.992 88 E CA 1.491 57.882 56.400 -0.015 0.000 0.804 88 E CB 0.096 29.794 29.700 -0.004 0.000 0.741 88 E HN 0.345 nan 8.360 nan 0.000 0.458 89 S N 0.450 116.153 115.700 0.005 0.000 2.368 89 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 89 S C 1.702 176.306 174.600 0.006 0.000 1.030 89 S CA 1.318 59.523 58.200 0.008 0.000 0.999 89 S CB -0.179 63.032 63.200 0.017 0.000 0.844 89 S HN 0.344 nan 8.310 nan 0.000 0.459 90 E N 0.555 120.759 120.200 0.007 0.000 2.150 90 E HA -0.024 4.325 4.350 -0.000 0.000 0.193 90 E C 1.923 178.520 176.600 -0.005 0.000 0.985 90 E CA 0.605 57.008 56.400 0.006 0.000 0.814 90 E CB -0.161 29.546 29.700 0.012 0.000 0.752 90 E HN 0.419 nan 8.360 nan 0.000 0.466 91 L N 0.993 122.208 121.223 -0.014 0.000 2.156 91 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 91 L C 1.589 178.452 176.870 -0.011 0.000 1.095 91 L CA 0.762 55.591 54.840 -0.018 0.000 0.770 91 L CB -0.057 41.984 42.059 -0.029 0.000 0.914 91 L HN 0.033 nan 8.230 nan 0.000 0.439 92 D N -0.947 119.449 120.400 -0.007 0.000 2.305 92 D HA -0.017 4.622 4.640 -0.000 0.000 0.206 92 D C 0.669 176.968 176.300 -0.002 0.000 0.974 92 D CA 0.461 54.458 54.000 -0.004 0.000 0.871 92 D CB 0.046 40.844 40.800 -0.002 0.000 0.947 92 D HN 0.231 nan 8.370 nan 0.000 0.516 93 D N 0.000 120.400 120.400 0.000 0.000 6.856 93 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 93 D CA 0.000 54.001 54.000 0.002 0.000 0.868 93 D CB 0.000 40.803 40.800 0.005 0.000 0.688 93 D HN 0.000 nan 8.370 nan 0.000 0.683