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 3bpo_1_A DATA FIRST_RESID 2 DATA SEQUENCE GPVPPSTALR ELIEELVNIT QXXXAPLcNG SMVWSINXXA GMYcAALESL DATA SEQUENCE INVSGcSAIE KTQRMLSGFc PHXXXXXXXX SLHVRDTKIE VAQFVKDLLL DATA SEQUENCE HLKKLFREGQ F 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.890 174.900 -0.016 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 P HA 0.507 nan 4.420 nan 0.000 0.257 3 P C 0.286 177.580 177.300 -0.009 0.000 1.325 3 P CA 0.443 63.538 63.100 -0.009 0.000 0.850 3 P CB -0.062 31.633 31.700 -0.008 0.000 1.324 4 V N 1.129 121.034 119.914 -0.015 0.000 2.612 4 V HA 0.547 4.668 4.120 0.002 0.000 0.301 4 V C -2.068 174.020 176.094 -0.010 0.000 1.046 4 V CA -2.458 59.834 62.300 -0.014 0.000 0.946 4 V CB 0.523 32.332 31.823 -0.022 0.000 1.003 4 V HN -0.109 nan 8.190 nan 0.000 0.459 5 P HA 0.242 nan 4.420 nan 0.000 0.268 5 P C -2.314 174.989 177.300 0.006 0.000 1.204 5 P CA -0.962 62.143 63.100 0.008 0.000 0.768 5 P CB 0.591 32.301 31.700 0.017 0.000 0.842 6 P HA -0.167 nan 4.420 nan 0.000 0.216 6 P C 1.773 179.088 177.300 0.024 0.000 1.153 6 P CA 1.543 64.645 63.100 0.002 0.000 0.848 6 P CB -0.281 31.442 31.700 0.038 0.000 0.787 7 S N -0.861 114.880 115.700 0.069 0.000 2.380 7 S HA -0.235 4.236 4.470 0.002 0.000 0.229 7 S C 1.868 176.564 174.600 0.160 0.000 1.043 7 S CA 2.262 60.554 58.200 0.153 0.000 1.038 7 S CB -2.210 61.085 63.200 0.159 0.000 0.872 7 S HN 0.179 nan 8.310 nan 0.000 0.456 8 T N 2.608 117.212 114.554 0.083 0.000 2.833 8 T HA 0.081 4.432 4.350 0.002 0.000 0.269 8 T C 2.174 176.890 174.700 0.027 0.000 1.054 8 T CA 1.205 63.336 62.100 0.050 0.000 1.135 8 T CB -0.800 68.081 68.868 0.022 0.000 0.869 8 T HN 0.656 nan 8.240 nan 0.000 0.466 9 A N 1.907 124.726 122.820 -0.002 0.000 1.834 9 A HA -0.037 4.284 4.320 0.002 0.000 0.216 9 A C 2.255 179.914 177.584 0.125 0.000 1.203 9 A CA 1.599 53.617 52.037 -0.032 0.000 0.621 9 A CB -1.110 17.753 19.000 -0.228 0.000 0.841 9 A HN 0.407 nan 8.150 nan 0.000 0.446 10 L N -0.163 121.202 121.223 0.236 0.000 2.079 10 L HA -0.166 4.175 4.340 0.002 0.000 0.210 10 L C 2.441 179.353 176.870 0.071 0.000 1.081 10 L CA 2.407 57.409 54.840 0.270 0.000 0.752 10 L CB -0.621 41.588 42.059 0.249 0.000 0.896 10 L HN 0.467 nan 8.230 nan 0.000 0.433 11 R N -0.504 120.011 120.500 0.025 0.000 2.103 11 R HA -0.251 4.090 4.340 0.002 0.000 0.242 11 R C 2.360 178.599 176.300 -0.102 0.000 1.142 11 R CA 2.065 58.079 56.100 -0.142 0.000 0.960 11 R CB -0.280 29.995 30.300 -0.042 0.000 0.858 11 R HN 0.638 nan 8.270 nan 0.000 0.439 12 E N 0.029 120.217 120.200 -0.019 0.000 2.072 12 E HA -0.202 4.149 4.350 0.002 0.000 0.191 12 E C 1.988 178.593 176.600 0.008 0.000 0.985 12 E CA 0.960 57.357 56.400 -0.006 0.000 0.801 12 E CB -0.066 29.642 29.700 0.013 0.000 0.750 12 E HN 0.206 nan 8.360 nan 0.000 0.452 13 L N 1.311 122.567 121.223 0.054 0.000 2.013 13 L HA -0.201 4.140 4.340 0.002 0.000 0.212 13 L C 2.077 178.943 176.870 -0.006 0.000 1.073 13 L CA 1.700 56.578 54.840 0.062 0.000 0.753 13 L CB -0.540 41.589 42.059 0.117 0.000 0.890 13 L HN 0.248 nan 8.230 nan 0.000 0.432 14 I N -0.443 120.092 120.570 -0.058 0.000 2.127 14 I HA -0.320 3.851 4.170 0.002 0.000 0.241 14 I C 2.490 178.556 176.117 -0.085 0.000 1.075 14 I CA 1.753 62.992 61.300 -0.102 0.000 1.334 14 I CB -0.496 37.378 38.000 -0.209 0.000 1.040 14 I HN 0.350 nan 8.210 nan 0.000 0.405 15 E N 0.229 120.375 120.200 -0.091 0.000 2.160 15 E HA -0.240 4.111 4.350 0.002 0.000 0.195 15 E C 2.105 178.683 176.600 -0.036 0.000 0.991 15 E CA 0.894 57.253 56.400 -0.067 0.000 0.810 15 E CB -0.034 29.628 29.700 -0.064 0.000 0.742 15 E HN 0.388 nan 8.360 nan 0.000 0.466 16 E N 0.597 120.784 120.200 -0.020 0.000 2.047 16 E HA -0.128 4.223 4.350 0.002 0.000 0.191 16 E C 2.253 178.852 176.600 -0.001 0.000 0.987 16 E CA 0.623 57.021 56.400 -0.003 0.000 0.799 16 E CB -0.090 29.619 29.700 0.015 0.000 0.752 16 E HN 0.283 nan 8.360 nan 0.000 0.449 17 L N 0.025 121.245 121.223 -0.005 0.000 1.994 17 L HA -0.169 4.172 4.340 0.002 0.000 0.208 17 L C 2.631 179.495 176.870 -0.011 0.000 1.071 17 L CA 0.791 55.629 54.840 -0.003 0.000 0.745 17 L CB -0.712 41.339 42.059 -0.013 0.000 0.892 17 L HN -0.024 nan 8.230 nan 0.000 0.431 18 V N 0.476 120.376 119.914 -0.024 0.000 2.324 18 V HA -0.380 3.741 4.120 0.002 0.000 0.250 18 V C 2.315 178.400 176.094 -0.016 0.000 1.060 18 V CA 2.426 64.711 62.300 -0.024 0.000 1.042 18 V CB -0.793 31.007 31.823 -0.037 0.000 0.650 18 V HN 0.595 nan 8.190 nan 0.000 0.450 19 N N -0.371 118.320 118.700 -0.014 0.000 2.084 19 N HA -0.167 4.575 4.740 0.002 0.000 0.190 19 N C 2.085 177.594 175.510 -0.002 0.000 1.030 19 N CA 1.536 54.581 53.050 -0.008 0.000 0.849 19 N CB -0.069 38.414 38.487 -0.007 0.000 1.012 19 N HN 0.498 nan 8.380 nan 0.000 0.423 20 I N 0.648 121.220 120.570 0.003 0.000 2.286 20 I HA -0.129 4.042 4.170 0.002 0.000 0.248 20 I C 0.059 176.180 176.117 0.007 0.000 1.115 20 I CA 0.924 62.229 61.300 0.009 0.000 1.392 20 I CB 0.021 38.032 38.000 0.018 0.000 1.065 20 I HN 0.062 nan 8.210 nan 0.000 0.418 21 T N 3.363 117.919 114.554 0.004 0.000 2.738 21 T HA 0.343 4.694 4.350 0.002 0.000 0.298 21 T C -0.499 174.200 174.700 -0.002 0.000 0.962 21 T CA -0.443 61.659 62.100 0.002 0.000 0.972 21 T CB 0.738 69.606 68.868 0.001 0.000 0.928 21 T HN 0.418 nan 8.240 nan 0.000 0.474 27 P HA 0.648 nan 4.420 nan 0.000 0.301 27 P C -1.242 176.057 177.300 -0.002 0.000 1.337 27 P CA -0.411 62.689 63.100 0.000 0.000 0.889 27 P CB 1.732 33.431 31.700 -0.000 0.000 1.050 28 L N 3.684 124.907 121.223 0.001 0.000 2.257 28 L HA 0.312 4.653 4.340 0.002 0.000 0.290 28 L C -0.092 176.775 176.870 -0.005 0.000 1.044 28 L CA 0.152 54.994 54.840 0.003 0.000 0.810 28 L CB 0.195 42.263 42.059 0.014 0.000 1.193 28 L HN 0.680 nan 8.230 nan 0.000 0.425 29 c N 3.508 122.103 118.600 -0.008 0.000 4.623 29 c HA -0.137 4.435 4.570 0.002 0.000 0.294 29 c C 1.281 175.356 174.090 -0.025 0.000 1.274 29 c CA 0.618 56.937 56.329 -0.016 0.000 2.099 29 c CB -3.149 39.349 42.510 -0.020 0.000 1.221 29 c HN 1.283 nan 8.230 nan 0.000 0.767 30 N N -1.923 116.765 118.700 -0.021 0.000 2.661 30 N HA 0.117 4.858 4.740 0.002 0.000 0.249 30 N C 2.189 177.679 175.510 -0.033 0.000 1.142 30 N CA 2.064 55.099 53.050 -0.025 0.000 0.727 30 N CB -1.826 nan 38.487 nan 0.000 1.099 30 N HN 2.758 nan 8.380 nan 0.000 0.558 31 G N -2.953 105.827 108.800 -0.033 0.000 2.168 31 G HA2 -0.030 3.931 3.960 0.002 0.000 0.263 31 G HA3 -0.030 3.931 3.960 0.002 0.000 0.263 31 G C 0.441 175.304 174.900 -0.061 0.000 0.977 31 G CA 0.985 46.062 45.100 -0.038 0.000 0.659 31 G HN 1.995 nan 8.290 nan 0.000 0.533 32 S N 0.582 116.239 115.700 -0.073 0.000 2.575 32 S HA 0.373 4.844 4.470 0.002 0.000 0.295 32 S C 0.789 175.300 174.600 -0.148 0.000 1.267 32 S CA 0.232 58.369 58.200 -0.105 0.000 1.074 32 S CB 0.565 63.704 63.200 -0.101 0.000 0.829 32 S HN 0.380 nan 8.310 nan 0.000 0.497 33 M N 3.707 123.194 119.600 -0.188 0.000 2.243 33 M HA 0.338 4.820 4.480 0.002 0.000 0.341 33 M C -0.147 175.926 176.300 -0.377 0.000 1.130 33 M CA 0.068 55.220 55.300 -0.247 0.000 1.162 33 M CB 0.664 33.109 32.600 -0.258 0.000 1.497 33 M HN 0.512 nan 8.290 nan 0.000 0.456 34 V N -0.398 119.283 119.914 -0.389 0.000 3.007 34 V HA 0.605 4.727 4.120 0.002 0.000 0.311 34 V C -1.250 174.635 176.094 -0.349 0.000 1.120 34 V CA -1.252 60.763 62.300 -0.476 0.000 0.980 34 V CB 1.756 33.263 31.823 -0.526 0.000 1.033 34 V HN 0.785 nan 8.190 nan 0.000 0.429 35 W N 2.085 123.331 121.300 -0.089 0.000 2.190 35 W HA 0.516 5.178 4.660 0.004 0.000 0.330 35 W C 0.830 177.411 176.519 0.102 0.000 1.299 35 W CA 0.379 57.726 57.345 0.003 0.000 1.215 35 W CB 1.353 30.816 29.460 0.006 0.000 1.147 35 W HN 0.971 nan 8.180 nan 0.000 0.563 36 S N 1.618 117.533 115.700 0.359 0.000 2.730 36 S HA 0.709 5.180 4.470 0.002 0.000 0.284 36 S C -0.464 174.279 174.600 0.238 0.000 1.153 36 S CA -0.755 57.655 58.200 0.350 0.000 0.995 36 S CB 1.738 65.069 63.200 0.218 0.000 1.058 36 S HN 0.277 nan 8.310 nan 0.000 0.552 37 I N 0.924 121.571 120.570 0.127 0.000 2.976 37 I HA 0.350 4.521 4.170 0.002 0.000 0.328 37 I C 0.713 176.807 176.117 -0.038 0.000 1.396 37 I CA -0.085 61.237 61.300 0.036 0.000 0.869 37 I CB -0.564 37.436 38.000 0.000 0.000 2.156 37 I HN 0.834 nan 8.210 nan 0.000 0.595 42 G N 0.187 108.996 108.800 0.016 0.000 3.038 42 G HA2 0.121 4.082 3.960 0.002 0.000 0.197 42 G HA3 0.121 4.082 3.960 0.002 0.000 0.197 42 G C -0.125 174.782 174.900 0.012 0.000 1.925 42 G CA 0.496 45.590 45.100 -0.011 0.000 1.405 42 G HN 1.303 nan 8.290 nan 0.000 0.524 43 M N -1.954 117.662 119.600 0.026 0.000 3.147 43 M HA 0.535 5.016 4.480 0.002 0.000 0.276 43 M C -0.523 175.841 176.300 0.107 0.000 1.211 43 M CA -0.587 54.788 55.300 0.126 0.000 0.820 43 M CB 1.196 33.866 32.600 0.116 0.000 1.621 43 M HN 0.177 nan 8.290 nan 0.000 0.507 44 Y N -1.263 119.109 120.300 0.120 0.000 2.500 44 Y HA 0.051 4.603 4.550 0.003 0.000 0.270 44 Y C 1.838 177.813 175.900 0.124 0.000 1.134 44 Y CA 0.015 58.172 58.100 0.095 0.000 1.293 44 Y CB 0.117 38.644 38.460 0.112 0.000 1.063 44 Y HN 0.663 nan 8.280 nan 0.000 0.534 45 c N -0.142 118.623 118.600 0.274 0.000 2.466 45 c HA -0.113 4.458 4.570 0.002 0.000 0.278 45 c C 3.004 177.200 174.090 0.177 0.000 1.288 45 c CA 1.013 57.467 56.329 0.208 0.000 1.722 45 c CB -1.265 41.347 42.510 0.171 0.000 2.017 45 c HN 0.644 nan 8.230 nan 0.000 0.488 46 A N 1.194 124.103 122.820 0.148 0.000 1.903 46 A HA -0.100 4.221 4.320 0.002 0.000 0.219 46 A C 2.383 180.091 177.584 0.206 0.000 1.191 46 A CA 2.551 54.679 52.037 0.151 0.000 0.638 46 A CB -1.102 17.956 19.000 0.097 0.000 0.823 46 A HN 0.636 nan 8.150 nan 0.000 0.451 47 A N -1.153 121.792 122.820 0.208 0.000 2.019 47 A HA 0.060 4.381 4.320 0.002 0.000 0.219 47 A C 2.112 179.882 177.584 0.310 0.000 1.164 47 A CA 1.669 53.913 52.037 0.345 0.000 0.644 47 A CB -0.476 18.626 19.000 0.170 0.000 0.805 47 A HN 0.698 nan 8.150 nan 0.000 0.449 48 L N 0.778 122.135 121.223 0.223 0.000 2.034 48 L HA -0.091 4.251 4.340 0.002 0.000 0.203 48 L C 2.353 179.304 176.870 0.135 0.000 1.074 48 L CA 2.546 57.494 54.840 0.181 0.000 0.748 48 L CB -0.687 41.480 42.059 0.180 0.000 0.905 48 L HN 0.627 nan 8.230 nan 0.000 0.439 49 E N -1.632 118.649 120.200 0.135 0.000 2.472 49 E HA -0.147 4.205 4.350 0.002 0.000 0.200 49 E C 1.784 178.447 176.600 0.106 0.000 1.046 49 E CA 0.940 57.403 56.400 0.106 0.000 0.871 49 E CB -0.256 29.505 29.700 0.101 0.000 0.806 49 E HN 0.451 nan 8.360 nan 0.000 0.533 50 S N -0.265 115.497 115.700 0.104 0.000 2.503 50 S HA 0.173 4.644 4.470 0.002 0.000 0.215 50 S C 1.602 176.127 174.600 -0.125 0.000 1.003 50 S CA -0.303 57.930 58.200 0.054 0.000 0.910 50 S CB 0.105 63.331 63.200 0.043 0.000 0.790 50 S HN 0.315 nan 8.310 nan 0.000 0.514 51 L N 1.292 122.465 121.223 -0.083 0.000 2.200 51 L HA 0.279 4.620 4.340 0.002 0.000 0.200 51 L C 1.930 178.781 176.870 -0.032 0.000 1.072 51 L CA 0.696 55.473 54.840 -0.105 0.000 0.787 51 L CB -0.393 41.661 42.059 -0.009 0.000 0.957 51 L HN 0.386 nan 8.230 nan 0.000 0.459 52 I N -2.357 118.223 120.570 0.018 0.000 3.102 52 I HA -0.150 4.021 4.170 0.002 0.000 0.278 52 I C 1.374 177.503 176.117 0.021 0.000 1.316 52 I CA 0.803 62.119 61.300 0.027 0.000 1.425 52 I CB -0.611 37.416 38.000 0.045 0.000 1.073 52 I HN 0.253 nan 8.210 nan 0.000 0.503 53 N N 1.112 119.819 118.700 0.012 0.000 2.424 53 N HA 0.111 4.852 4.740 0.002 0.000 0.178 53 N C 0.730 176.228 175.510 -0.020 0.000 1.060 53 N CA 0.313 53.373 53.050 0.017 0.000 0.901 53 N CB 0.273 38.794 38.487 0.057 0.000 0.979 53 N HN 0.239 nan 8.380 nan 0.000 0.451 54 V N 0.857 120.746 119.914 -0.042 0.000 3.096 54 V HA 0.250 4.371 4.120 0.002 0.000 0.306 54 V C 1.597 177.676 176.094 -0.025 0.000 1.088 54 V CA 0.685 62.956 62.300 -0.049 0.000 1.129 54 V CB 1.063 32.854 31.823 -0.054 0.000 1.014 54 V HN 0.308 nan 8.190 nan 0.000 0.486 55 S N 1.984 117.669 115.700 -0.026 0.000 2.738 55 S HA 0.458 4.929 4.470 0.002 0.000 0.216 55 S C 1.333 175.927 174.600 -0.011 0.000 0.968 55 S CA 0.561 58.751 58.200 -0.017 0.000 0.879 55 S CB -0.067 63.120 63.200 -0.023 0.000 0.837 55 S HN 1.027 nan 8.310 nan 0.000 0.622 56 G N 0.530 109.322 108.800 -0.013 0.000 4.959 56 G HA2 0.418 4.379 3.960 0.002 0.000 0.297 56 G HA3 0.418 4.379 3.960 0.002 0.000 0.297 56 G C -0.518 174.377 174.900 -0.009 0.000 1.351 56 G CA -0.059 45.036 45.100 -0.008 0.000 1.016 56 G HN 0.592 nan 8.290 nan 0.000 0.592 57 c N 1.154 119.749 118.600 -0.009 0.000 2.288 57 c HA 0.570 5.142 4.570 0.002 0.000 0.328 57 c C 1.616 175.706 174.090 0.000 0.000 1.071 57 c CA -0.367 55.958 56.329 -0.007 0.000 1.594 57 c CB -0.725 41.777 42.510 -0.012 0.000 1.700 57 c HN 0.380 nan 8.230 nan 0.000 0.436 58 S N 2.158 117.860 115.700 0.002 0.000 2.555 58 S HA -0.017 4.454 4.470 0.002 0.000 0.230 58 S C 1.996 176.601 174.600 0.010 0.000 0.978 58 S CA 0.918 59.122 58.200 0.007 0.000 0.934 58 S CB 0.067 63.270 63.200 0.006 0.000 0.766 58 S HN 0.975 nan 8.310 nan 0.000 0.533 59 A N 0.759 123.584 122.820 0.008 0.000 2.015 59 A HA 0.113 4.434 4.320 0.002 0.000 0.219 59 A C 1.694 179.289 177.584 0.018 0.000 1.163 59 A CA 0.854 52.898 52.037 0.011 0.000 0.646 59 A CB -0.279 18.726 19.000 0.009 0.000 0.806 59 A HN 0.554 nan 8.150 nan 0.000 0.448 60 I N -1.123 119.458 120.570 0.020 0.000 3.914 60 I HA 0.103 4.275 4.170 0.002 0.000 0.333 60 I C 1.635 177.773 176.117 0.035 0.000 1.449 60 I CA 0.084 61.402 61.300 0.031 0.000 1.135 60 I CB -0.071 37.948 38.000 0.032 0.000 1.073 60 I HN 0.408 nan 8.210 nan 0.000 0.401 61 E N 1.374 121.591 120.200 0.028 0.000 2.016 61 E HA -0.249 4.102 4.350 0.002 0.000 0.190 61 E C 2.346 178.969 176.600 0.037 0.000 0.985 61 E CA 1.717 58.135 56.400 0.029 0.000 0.802 61 E CB 0.157 29.870 29.700 0.021 0.000 0.762 61 E HN 0.498 nan 8.360 nan 0.000 0.448 62 K N 0.460 120.881 120.400 0.034 0.000 2.074 62 K HA -0.192 4.130 4.320 0.002 0.000 0.209 62 K C 2.115 178.748 176.600 0.054 0.000 1.048 62 K CA 2.252 58.562 56.287 0.038 0.000 0.926 62 K CB -1.749 30.769 32.500 0.030 0.000 0.713 62 K HN 0.278 nan 8.250 nan 0.000 0.444 63 T N 1.065 115.655 114.554 0.060 0.000 2.720 63 T HA -0.226 4.126 4.350 0.002 0.000 0.268 63 T C 2.214 176.976 174.700 0.102 0.000 1.037 63 T CA 1.631 63.780 62.100 0.081 0.000 1.144 63 T CB -0.292 68.624 68.868 0.080 0.000 0.864 63 T HN 0.691 nan 8.240 nan 0.000 0.444 64 Q N 0.585 120.438 119.800 0.088 0.000 2.061 64 Q HA -0.091 4.250 4.340 0.002 0.000 0.204 64 Q C 2.741 178.799 176.000 0.097 0.000 0.984 64 Q CA 1.282 57.140 55.803 0.093 0.000 0.846 64 Q CB -0.196 28.582 28.738 0.067 0.000 0.902 64 Q HN 0.468 nan 8.270 nan 0.000 0.421 65 R N 0.098 120.643 120.500 0.076 0.000 2.081 65 R HA -0.108 4.233 4.340 0.002 0.000 0.235 65 R C 2.262 178.613 176.300 0.085 0.000 1.131 65 R CA 1.346 57.485 56.100 0.066 0.000 0.960 65 R CB -0.359 29.967 30.300 0.044 0.000 0.856 65 R HN 0.338 nan 8.270 nan 0.000 0.436 66 M N 0.619 120.282 119.600 0.105 0.000 2.080 66 M HA -0.192 4.289 4.480 0.002 0.000 0.260 66 M C 2.263 178.728 176.300 0.275 0.000 1.068 66 M CA 1.696 57.089 55.300 0.155 0.000 1.109 66 M CB -0.176 32.519 32.600 0.159 0.000 1.342 66 M HN 0.123 nan 8.290 nan 0.000 0.405 67 L N -0.626 120.752 121.223 0.259 0.000 2.141 67 L HA -0.178 4.163 4.340 0.002 0.000 0.209 67 L C 2.545 179.597 176.870 0.303 0.000 1.094 67 L CA 1.380 56.418 54.840 0.329 0.000 0.763 67 L CB -0.615 41.589 42.059 0.242 0.000 0.908 67 L HN 0.413 nan 8.230 nan 0.000 0.437 68 S N -0.785 115.029 115.700 0.190 0.000 2.507 68 S HA -0.057 4.414 4.470 0.002 0.000 0.235 68 S C 1.829 176.483 174.600 0.089 0.000 0.988 68 S CA 0.693 58.974 58.200 0.135 0.000 0.944 68 S CB -0.399 62.855 63.200 0.091 0.000 0.762 68 S HN 0.430 nan 8.310 nan 0.000 0.526 69 G N -0.108 108.727 108.800 0.058 0.000 2.683 69 G HA2 0.179 4.140 3.960 0.002 0.000 0.213 69 G HA3 0.179 4.140 3.960 0.002 0.000 0.213 69 G C 0.754 175.513 174.900 -0.235 0.000 1.142 69 G CA -0.111 44.923 45.100 -0.111 0.000 0.793 69 G HN 0.568 nan 8.290 nan 0.000 0.534 70 F N -0.143 119.754 119.950 -0.088 0.000 2.789 70 F HA 0.350 4.878 4.527 0.002 0.000 0.300 70 F C 1.048 176.850 175.800 0.003 0.000 1.132 70 F CA -0.556 57.328 58.000 -0.193 0.000 1.404 70 F CB 0.333 39.002 39.000 -0.553 0.000 1.114 70 F HN 0.030 nan 8.300 nan 0.000 0.584 71 c N 1.743 120.459 118.600 0.194 0.000 2.369 71 c HA 0.565 5.137 4.570 0.002 0.000 0.322 71 c C -2.000 172.153 174.090 0.104 0.000 1.258 71 c CA -2.260 54.173 56.329 0.174 0.000 1.487 71 c CB 0.098 42.723 42.510 0.192 0.000 2.165 71 c HN 0.047 nan 8.230 nan 0.000 0.483 72 P HA 0.249 nan 4.420 nan 0.000 0.274 72 P C 0.583 177.917 177.300 0.057 0.000 1.264 72 P CA 0.458 63.593 63.100 0.058 0.000 0.795 72 P CB 0.155 31.886 31.700 0.052 0.000 1.064 83 L N 1.459 122.500 121.223 -0.303 0.000 2.671 83 L HA 0.649 4.990 4.340 0.002 0.000 0.188 83 L C 1.155 177.758 176.870 -0.445 0.000 1.165 83 L CA 0.763 55.448 54.840 -0.258 0.000 0.926 83 L CB 0.028 41.973 42.059 -0.189 0.000 1.664 83 L HN 0.753 nan 8.230 nan 0.000 0.512 84 H N -1.615 117.378 119.070 -0.128 0.000 3.436 84 H HA 0.498 5.053 4.556 -0.001 0.000 0.244 84 H C -0.312 174.963 175.328 -0.088 0.000 1.009 84 H CA 0.637 56.633 56.048 -0.087 0.000 1.129 84 H CB 0.760 30.495 29.762 -0.046 0.000 1.473 84 H HN 0.245 nan 8.280 nan 0.000 0.510 85 V N 0.367 120.285 119.914 0.007 0.000 2.670 85 V HA 0.605 4.726 4.120 0.002 0.000 0.258 85 V C 0.152 176.210 176.094 -0.062 0.000 0.906 85 V CA -0.609 61.678 62.300 -0.022 0.000 0.887 85 V CB -0.372 31.464 31.823 0.020 0.000 1.059 85 V HN 0.317 nan 8.190 nan 0.000 0.484 86 R N 1.171 121.563 120.500 -0.181 0.000 2.402 86 R HA 0.481 4.822 4.340 0.002 0.000 0.331 86 R C 0.216 176.526 176.300 0.016 0.000 1.040 86 R CA 0.865 56.812 56.100 -0.256 0.000 0.980 86 R CB 0.238 30.185 30.300 -0.589 0.000 0.967 86 R HN 1.040 nan 8.270 nan 0.000 0.440 87 D N 0.431 120.923 120.400 0.153 0.000 3.137 87 D HA 0.053 4.694 4.640 0.002 0.000 0.236 87 D C 0.849 177.267 176.300 0.196 0.000 1.557 87 D CA 1.471 55.557 54.000 0.144 0.000 1.305 87 D CB 0.808 41.665 40.800 0.095 0.000 1.065 87 D HN 0.604 nan 8.370 nan 0.000 0.290 88 T N -1.764 112.910 114.554 0.201 0.000 2.923 88 T HA 0.641 4.993 4.350 0.002 0.000 0.281 88 T C -0.406 174.378 174.700 0.139 0.000 0.995 88 T CA -0.806 61.380 62.100 0.143 0.000 0.985 88 T CB 1.812 70.735 68.868 0.092 0.000 1.114 88 T HN 0.104 nan 8.240 nan 0.000 0.548 89 K N 1.252 121.650 120.400 -0.003 0.000 2.790 89 K HA 0.392 4.713 4.320 0.002 0.000 0.253 89 K C -0.400 176.129 176.600 -0.119 0.000 1.082 89 K CA -0.583 55.600 56.287 -0.174 0.000 1.067 89 K CB 0.319 32.585 32.500 -0.390 0.000 1.284 89 K HN 0.766 nan 8.250 nan 0.000 0.529 90 I N -1.852 118.689 120.570 -0.049 0.000 3.223 90 I HA 0.422 4.593 4.170 0.002 0.000 0.317 90 I C 0.199 176.292 176.117 -0.041 0.000 1.050 90 I CA -0.844 60.447 61.300 -0.015 0.000 1.069 90 I CB 0.767 38.797 38.000 0.051 0.000 1.406 90 I HN 0.342 nan 8.210 nan 0.000 0.596 91 E N 0.588 120.780 120.200 -0.013 0.000 2.392 91 E HA 0.103 4.455 4.350 0.002 0.000 0.256 91 E C 1.110 177.725 176.600 0.026 0.000 1.145 91 E CA -0.467 55.921 56.400 -0.019 0.000 0.929 91 E CB 1.578 31.271 29.700 -0.010 0.000 0.998 91 E HN 0.540 nan 8.360 nan 0.000 0.442 92 V N 1.392 121.306 119.914 -0.000 0.000 2.261 92 V HA -0.300 3.822 4.120 0.002 0.000 0.246 92 V C 2.135 178.302 176.094 0.121 0.000 1.047 92 V CA 2.247 64.572 62.300 0.042 0.000 1.015 92 V CB -1.153 30.666 31.823 -0.006 0.000 0.642 92 V HN 0.841 nan 8.190 nan 0.000 0.446 93 A N -0.023 122.836 122.820 0.065 0.000 1.903 93 A HA -0.370 3.951 4.320 0.002 0.000 0.219 93 A C 2.253 179.875 177.584 0.064 0.000 1.191 93 A CA 2.664 54.734 52.037 0.056 0.000 0.638 93 A CB -0.747 18.269 19.000 0.027 0.000 0.823 93 A HN 0.570 nan 8.150 nan 0.000 0.451 94 Q N -1.624 118.214 119.800 0.065 0.000 2.224 94 Q HA -0.108 4.233 4.340 0.002 0.000 0.203 94 Q C 1.617 177.665 176.000 0.081 0.000 0.970 94 Q CA 1.719 57.554 55.803 0.055 0.000 0.865 94 Q CB -0.496 28.268 28.738 0.043 0.000 0.922 94 Q HN 0.668 nan 8.270 nan 0.000 0.445 95 F N -0.992 118.945 119.950 -0.021 0.000 2.113 95 F HA -0.141 4.386 4.527 0.000 0.000 0.297 95 F C 1.724 177.514 175.800 -0.017 0.000 1.103 95 F CA 1.306 59.295 58.000 -0.019 0.000 1.248 95 F CB -0.278 38.712 39.000 -0.017 0.000 0.999 95 F HN -0.056 nan 8.300 nan 0.000 0.475 96 V N 0.439 120.427 119.914 0.125 0.000 2.270 96 V HA -0.292 3.830 4.120 0.002 0.000 0.245 96 V C 2.378 178.441 176.094 -0.052 0.000 1.043 96 V CA 2.214 64.531 62.300 0.028 0.000 1.014 96 V CB -0.800 31.077 31.823 0.089 0.000 0.645 96 V HN 0.195 nan 8.190 nan 0.000 0.447 97 K N 1.141 121.529 120.400 -0.020 0.000 2.089 97 K HA -0.235 4.086 4.320 0.002 0.000 0.210 97 K C 1.894 178.457 176.600 -0.060 0.000 1.048 97 K CA 2.424 58.693 56.287 -0.030 0.000 0.926 97 K CB -0.992 31.501 32.500 -0.012 0.000 0.714 97 K HN 0.696 nan 8.250 nan 0.000 0.448 98 D N -0.008 120.334 120.400 -0.096 0.000 2.123 98 D HA -0.092 4.550 4.640 0.002 0.000 0.200 98 D C 1.833 178.035 176.300 -0.163 0.000 0.976 98 D CA 1.245 55.170 54.000 -0.124 0.000 0.831 98 D CB -0.504 40.209 40.800 -0.145 0.000 0.974 98 D HN 0.180 nan 8.370 nan 0.000 0.469 99 L N -0.287 120.781 121.223 -0.258 0.000 2.027 99 L HA 0.040 4.381 4.340 0.002 0.000 0.206 99 L C 2.403 179.207 176.870 -0.111 0.000 1.074 99 L CA 1.637 56.326 54.840 -0.251 0.000 0.745 99 L CB -0.542 41.295 42.059 -0.370 0.000 0.898 99 L HN 0.334 nan 8.230 nan 0.000 0.433 100 L N 0.060 121.228 121.223 -0.092 0.000 1.997 100 L HA -0.232 4.110 4.340 0.002 0.000 0.216 100 L C 2.252 179.099 176.870 -0.038 0.000 1.074 100 L CA 2.631 57.437 54.840 -0.058 0.000 0.763 100 L CB -1.003 41.028 42.059 -0.046 0.000 0.890 100 L HN 0.524 nan 8.230 nan 0.000 0.434 101 L N -3.001 118.207 121.223 -0.025 0.000 2.395 101 L HA -0.054 4.287 4.340 0.002 0.000 0.218 101 L C 2.455 179.330 176.870 0.009 0.000 1.130 101 L CA 1.709 56.543 54.840 -0.009 0.000 0.826 101 L CB -1.382 40.673 42.059 -0.007 0.000 0.941 101 L HN 0.413 nan 8.230 nan 0.000 0.451 102 H N 0.805 119.824 119.070 -0.085 0.000 2.343 102 H HA 0.009 4.567 4.556 0.003 0.000 0.303 102 H C 1.979 177.263 175.328 -0.073 0.000 1.068 102 H CA 1.979 57.974 56.048 -0.089 0.000 1.359 102 H CB 0.247 29.928 29.762 -0.136 0.000 1.402 102 H HN 0.465 nan 8.280 nan 0.000 0.515 103 L N 0.661 121.837 121.223 -0.078 0.000 2.131 103 L HA -0.158 4.183 4.340 0.002 0.000 0.210 103 L C 2.698 179.549 176.870 -0.031 0.000 1.092 103 L CA 1.002 55.788 54.840 -0.090 0.000 0.759 103 L CB -0.334 41.685 42.059 -0.067 0.000 0.903 103 L HN 0.169 nan 8.230 nan 0.000 0.435 104 K N 0.512 120.897 120.400 -0.026 0.000 2.063 104 K HA -0.234 4.088 4.320 0.002 0.000 0.208 104 K C 2.205 178.835 176.600 0.051 0.000 1.048 104 K CA 1.428 57.734 56.287 0.032 0.000 0.928 104 K CB -0.134 32.369 32.500 0.006 0.000 0.713 104 K HN 0.215 nan 8.250 nan 0.000 0.442 105 K N 1.342 121.712 120.400 -0.050 0.000 2.009 105 K HA -0.142 4.179 4.320 0.002 0.000 0.210 105 K C 2.102 178.660 176.600 -0.070 0.000 1.049 105 K CA 1.222 57.462 56.287 -0.078 0.000 0.929 105 K CB -0.108 32.296 32.500 -0.160 0.000 0.714 105 K HN 0.051 nan 8.250 nan 0.000 0.440 106 L N 0.101 121.253 121.223 -0.117 0.000 2.131 106 L HA -0.164 4.178 4.340 0.002 0.000 0.210 106 L C 2.375 179.281 176.870 0.060 0.000 1.092 106 L CA 1.042 55.860 54.840 -0.037 0.000 0.759 106 L CB -0.377 41.664 42.059 -0.029 0.000 0.903 106 L HN 0.217 nan 8.230 nan 0.000 0.435 107 F N 0.470 120.396 119.950 -0.039 0.000 2.146 107 F HA -0.151 4.377 4.527 0.002 0.000 0.298 107 F C 2.741 178.536 175.800 -0.009 0.000 1.096 107 F CA 1.262 59.255 58.000 -0.011 0.000 1.275 107 F CB -0.035 38.959 39.000 -0.011 0.000 1.008 107 F HN -0.153 nan 8.300 nan 0.000 0.480 108 R N 0.338 120.846 120.500 0.013 0.000 2.081 108 R HA -0.162 4.179 4.340 0.002 0.000 0.235 108 R C 1.923 178.156 176.300 -0.113 0.000 1.131 108 R CA 1.804 57.863 56.100 -0.068 0.000 0.960 108 R CB -0.487 29.814 30.300 0.002 0.000 0.856 108 R HN 0.427 nan 8.270 nan 0.000 0.436 109 E N -0.550 119.605 120.200 -0.076 0.000 2.418 109 E HA -0.011 4.340 4.350 0.002 0.000 0.197 109 E C 0.622 177.176 176.600 -0.075 0.000 1.026 109 E CA 0.374 56.737 56.400 -0.061 0.000 0.862 109 E CB 0.198 29.876 29.700 -0.035 0.000 0.799 109 E HN 0.507 nan 8.360 nan 0.000 0.518 110 G N 2.413 111.132 108.800 -0.135 0.000 2.295 110 G HA2 -0.335 3.627 3.960 0.002 0.000 0.287 110 G HA3 -0.335 3.627 3.960 0.002 0.000 0.287 110 G C -0.146 174.740 174.900 -0.024 0.000 1.055 110 G CA 0.433 45.447 45.100 -0.144 0.000 0.922 110 G HN 0.285 nan 8.290 nan 0.000 0.503 111 Q N -0.910 118.915 119.800 0.042 0.000 2.331 111 Q HA 0.633 4.974 4.340 0.002 0.000 0.267 111 Q C 0.565 176.730 176.000 0.275 0.000 1.006 111 Q CA -0.956 54.927 55.803 0.133 0.000 0.818 111 Q CB 1.291 30.096 28.738 0.112 0.000 1.276 111 Q HN 0.749 nan 8.270 nan 0.000 0.450 112 F N 0.000 120.007 119.950 0.095 0.000 2.286 112 F HA 0.000 4.528 4.527 0.002 0.000 0.279 112 F CA 0.000 58.084 58.000 0.140 0.000 1.383 112 F CB 0.000 39.105 39.000 0.175 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574