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 3lb6_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPSTALRELI EELVNITQNQ KAPLcNGSMV WSINLTAGMY cAALESLINV DATA SEQUENCE SGcSAIEKTQ RMLSGFcPHK VSAGQFSSLH VRDTKIEVAQ FVKDLLLHLK DATA SEQUENCE KLFREGRFN 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.222 177.300 -0.130 0.000 1.155 5 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 5 P CB 0.000 31.636 31.700 -0.108 0.000 0.726 6 P HA 0.112 nan 4.420 nan 0.000 0.244 6 P C 0.790 177.869 177.300 -0.369 0.000 1.191 6 P CA 0.521 63.491 63.100 -0.215 0.000 0.829 6 P CB 0.216 31.819 31.700 -0.162 0.000 1.008 7 S N -0.862 114.467 115.700 -0.618 0.000 2.575 7 S HA -0.042 4.426 4.470 -0.003 0.000 0.215 7 S C 1.615 176.129 174.600 -0.144 0.000 0.966 7 S CA 0.783 58.532 58.200 -0.751 0.000 0.911 7 S CB -1.430 61.086 63.200 -1.140 0.000 0.780 7 S HN 0.246 nan 8.310 nan 0.000 0.514 8 T N 0.577 115.065 114.554 -0.111 0.000 2.720 8 T HA -0.024 4.325 4.350 -0.003 0.000 0.268 8 T C 2.037 176.763 174.700 0.044 0.000 1.037 8 T CA 1.222 63.309 62.100 -0.022 0.000 1.144 8 T CB -1.006 67.839 68.868 -0.039 0.000 0.864 8 T HN 0.553 nan 8.240 nan 0.000 0.444 9 A N 1.682 124.531 122.820 0.049 0.000 1.865 9 A HA 0.031 4.349 4.320 -0.003 0.000 0.217 9 A C 2.355 180.161 177.584 0.370 0.000 1.191 9 A CA 1.726 53.849 52.037 0.144 0.000 0.623 9 A CB -1.061 17.893 19.000 -0.075 0.000 0.826 9 A HN 0.432 nan 8.150 nan 0.000 0.444 10 L N -0.523 120.972 121.223 0.452 0.000 2.046 10 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 10 L C 2.503 179.495 176.870 0.203 0.000 1.077 10 L CA 1.959 57.055 54.840 0.428 0.000 0.747 10 L CB -0.609 41.815 42.059 0.608 0.000 0.896 10 L HN 0.382 nan 8.230 nan 0.000 0.432 11 R N -0.394 120.198 120.500 0.153 0.000 2.096 11 R HA -0.244 4.094 4.340 -0.003 0.000 0.240 11 R C 2.167 178.460 176.300 -0.012 0.000 1.139 11 R CA 2.179 58.279 56.100 -0.000 0.000 0.952 11 R CB -0.232 30.084 30.300 0.026 0.000 0.854 11 R HN 0.729 nan 8.270 nan 0.000 0.436 12 E N -0.023 120.203 120.200 0.043 0.000 2.122 12 E HA -0.147 4.201 4.350 -0.003 0.000 0.190 12 E C 2.015 178.639 176.600 0.040 0.000 0.977 12 E CA 0.487 56.906 56.400 0.032 0.000 0.820 12 E CB -0.363 29.361 29.700 0.040 0.000 0.770 12 E HN 0.173 nan 8.360 nan 0.000 0.462 13 L N 1.910 123.180 121.223 0.079 0.000 2.012 13 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 13 L C 2.180 179.055 176.870 0.008 0.000 1.073 13 L CA 1.670 56.544 54.840 0.056 0.000 0.748 13 L CB -0.556 41.539 42.059 0.059 0.000 0.891 13 L HN 0.240 nan 8.230 nan 0.000 0.431 14 I N -0.402 120.159 120.570 -0.015 0.000 2.208 14 I HA -0.319 3.849 4.170 -0.003 0.000 0.245 14 I C 2.468 178.555 176.117 -0.051 0.000 1.097 14 I CA 1.619 62.886 61.300 -0.056 0.000 1.363 14 I CB -0.361 37.567 38.000 -0.121 0.000 1.051 14 I HN 0.411 nan 8.210 nan 0.000 0.413 15 E N 0.390 120.562 120.200 -0.047 0.000 2.058 15 E HA -0.312 4.036 4.350 -0.003 0.000 0.194 15 E C 1.980 178.569 176.600 -0.017 0.000 0.997 15 E CA 1.639 58.017 56.400 -0.036 0.000 0.801 15 E CB -0.112 29.571 29.700 -0.028 0.000 0.746 15 E HN 0.373 nan 8.360 nan 0.000 0.450 16 E N 1.312 121.509 120.200 -0.004 0.000 2.023 16 E HA -0.188 4.161 4.350 -0.003 0.000 0.196 16 E C 2.013 178.615 176.600 0.005 0.000 1.003 16 E CA 1.255 57.659 56.400 0.007 0.000 0.809 16 E CB -0.382 29.330 29.700 0.020 0.000 0.755 16 E HN 0.200 nan 8.360 nan 0.000 0.449 17 L N -0.213 121.010 121.223 0.002 0.000 2.081 17 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 17 L C 2.541 179.408 176.870 -0.006 0.000 1.080 17 L CA 1.072 55.913 54.840 0.001 0.000 0.754 17 L CB -0.562 41.492 42.059 -0.008 0.000 0.893 17 L HN 0.120 nan 8.230 nan 0.000 0.433 18 V N -0.001 119.903 119.914 -0.017 0.000 2.407 18 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 18 V C 2.344 178.432 176.094 -0.010 0.000 1.055 18 V CA 1.714 64.003 62.300 -0.018 0.000 1.049 18 V CB -0.620 31.186 31.823 -0.029 0.000 0.662 18 V HN 0.532 nan 8.190 nan 0.000 0.455 19 N N 0.911 119.607 118.700 -0.006 0.000 2.051 19 N HA -0.129 4.609 4.740 -0.003 0.000 0.192 19 N C 1.819 177.331 175.510 0.003 0.000 1.049 19 N CA 2.066 55.114 53.050 -0.002 0.000 0.845 19 N CB -0.155 38.333 38.487 0.001 0.000 1.031 19 N HN 0.610 nan 8.380 nan 0.000 0.425 20 I N -0.778 119.796 120.570 0.007 0.000 3.454 20 I HA 0.013 4.181 4.170 -0.003 0.000 0.297 20 I C 0.267 176.391 176.117 0.012 0.000 1.298 20 I CA 0.893 62.200 61.300 0.011 0.000 1.297 20 I CB -0.178 37.833 38.000 0.018 0.000 1.017 20 I HN -0.056 nan 8.210 nan 0.000 0.528 21 T N -0.349 114.210 114.554 0.007 0.000 2.975 21 T HA 0.192 4.540 4.350 -0.003 0.000 0.261 21 T C 1.509 176.210 174.700 0.002 0.000 0.984 21 T CA -0.031 62.073 62.100 0.006 0.000 0.911 21 T CB 0.396 69.266 68.868 0.003 0.000 1.127 21 T HN 0.393 nan 8.240 nan 0.000 0.514 22 Q N 0.702 120.502 119.800 0.000 0.000 2.391 22 Q HA 0.229 4.567 4.340 -0.003 0.000 0.243 22 Q C 1.458 177.459 176.000 0.001 0.000 0.874 22 Q CA 0.469 56.272 55.803 -0.001 0.000 0.950 22 Q CB -0.318 28.418 28.738 -0.003 0.000 1.103 22 Q HN 0.607 nan 8.270 nan 0.000 0.544 23 N N 1.089 119.790 118.700 0.002 0.000 2.455 23 N HA 0.264 5.002 4.740 -0.003 0.000 0.258 23 N C 0.264 175.777 175.510 0.004 0.000 1.158 23 N CA 0.518 53.569 53.050 0.002 0.000 0.893 23 N CB -0.211 38.278 38.487 0.002 0.000 1.173 23 N HN 0.333 nan 8.380 nan 0.000 0.503 24 Q N -0.018 119.785 119.800 0.004 0.000 2.506 24 Q HA 0.633 4.971 4.340 -0.003 0.000 0.242 24 Q C 1.341 177.343 176.000 0.003 0.000 1.060 24 Q CA -0.062 55.744 55.803 0.005 0.000 0.826 24 Q CB -0.203 28.539 28.738 0.008 0.000 1.169 24 Q HN 0.845 nan 8.270 nan 0.000 0.521 25 K N 0.677 121.078 120.400 0.002 0.000 1.973 25 K HA 0.501 4.819 4.320 -0.003 0.000 0.212 25 K C 1.368 177.968 176.600 0.001 0.000 1.047 25 K CA 1.587 57.875 56.287 0.001 0.000 0.937 25 K CB -0.537 31.963 32.500 0.001 0.000 0.721 25 K HN 1.539 nan 8.250 nan 0.000 0.440 26 A N 0.939 123.759 122.820 0.001 0.000 2.282 26 A HA 0.599 4.917 4.320 -0.003 0.000 0.319 26 A C -2.404 175.180 177.584 0.000 0.000 1.121 26 A CA -1.581 50.456 52.037 -0.000 0.000 0.836 26 A CB 0.204 19.203 19.000 -0.001 0.000 1.146 26 A HN 0.305 nan 8.150 nan 0.000 0.494 27 P HA 0.045 nan 4.420 nan 0.000 0.261 27 P C -0.482 176.819 177.300 0.001 0.000 1.165 27 P CA 0.117 63.217 63.100 -0.000 0.000 0.759 27 P CB 0.058 31.756 31.700 -0.004 0.000 0.772 28 L N 5.766 126.992 121.223 0.005 0.000 2.462 28 L HA 0.061 4.400 4.340 -0.003 0.000 0.272 28 L C 0.191 177.063 176.870 0.002 0.000 1.166 28 L CA 0.261 55.106 54.840 0.008 0.000 0.880 28 L CB -0.637 41.433 42.059 0.018 0.000 1.142 28 L HN 0.654 nan 8.230 nan 0.000 0.473 29 c N 4.512 123.111 118.600 -0.001 0.000 4.454 29 c HA -0.159 4.410 4.570 -0.003 0.000 0.301 29 c C 1.342 175.422 174.090 -0.016 0.000 1.366 29 c CA 0.721 57.044 56.329 -0.009 0.000 2.016 29 c CB -3.046 39.455 42.510 -0.014 0.000 1.253 29 c HN 1.190 nan 8.230 nan 0.000 0.770 30 N N -0.875 117.818 118.700 -0.012 0.000 2.693 30 N HA -0.176 4.562 4.740 -0.003 0.000 0.249 30 N C 0.846 176.344 175.510 -0.020 0.000 1.119 30 N CA 2.207 55.248 53.050 -0.015 0.000 0.717 30 N CB -1.036 37.442 38.487 -0.016 0.000 1.071 30 N HN 2.242 nan 8.380 nan 0.000 0.555 31 G N -1.723 107.067 108.800 -0.018 0.000 2.179 31 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.257 31 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.257 31 G C 0.151 175.029 174.900 -0.037 0.000 1.010 31 G CA 0.935 46.022 45.100 -0.022 0.000 0.736 31 G HN 1.115 nan 8.290 nan 0.000 0.513 32 S N -0.213 115.461 115.700 -0.043 0.000 2.566 32 S HA 0.553 5.021 4.470 -0.003 0.000 0.280 32 S C 1.044 175.592 174.600 -0.086 0.000 1.343 32 S CA 0.076 58.237 58.200 -0.064 0.000 1.036 32 S CB 0.087 63.249 63.200 -0.064 0.000 0.866 32 S HN 0.339 nan 8.310 nan 0.000 0.526 33 M N 4.000 123.526 119.600 -0.124 0.000 2.472 33 M HA 0.542 5.021 4.480 -0.003 0.000 0.331 33 M C -0.430 175.726 176.300 -0.241 0.000 1.170 33 M CA -0.823 54.378 55.300 -0.165 0.000 1.009 33 M CB 1.076 33.563 32.600 -0.187 0.000 1.672 33 M HN 0.539 nan 8.290 nan 0.000 0.453 34 V N -1.402 118.350 119.914 -0.270 0.000 3.007 34 V HA 0.601 4.719 4.120 -0.003 0.000 0.311 34 V C -1.416 174.508 176.094 -0.283 0.000 1.120 34 V CA -1.248 60.847 62.300 -0.343 0.000 0.980 34 V CB 1.494 33.044 31.823 -0.455 0.000 1.033 34 V HN 0.947 nan 8.190 nan 0.000 0.429 35 W N 2.131 123.369 121.300 -0.102 0.000 2.295 35 W HA 0.424 5.082 4.660 -0.004 0.000 0.335 35 W C 1.125 177.682 176.519 0.064 0.000 1.351 35 W CA 0.571 57.888 57.345 -0.047 0.000 1.273 35 W CB 0.583 29.991 29.460 -0.087 0.000 1.214 35 W HN 0.869 nan 8.180 nan 0.000 0.563 36 S N 4.465 120.398 115.700 0.389 0.000 2.584 36 S HA 0.668 5.136 4.470 -0.003 0.000 0.273 36 S C -0.394 174.386 174.600 0.300 0.000 1.311 36 S CA -1.054 57.373 58.200 0.378 0.000 1.034 36 S CB 0.889 64.225 63.200 0.228 0.000 0.939 36 S HN 0.424 nan 8.310 nan 0.000 0.513 37 I N -0.606 120.116 120.570 0.253 0.000 2.648 37 I HA 0.527 4.695 4.170 -0.003 0.000 0.304 37 I C -0.169 175.953 176.117 0.007 0.000 1.009 37 I CA -1.098 60.279 61.300 0.127 0.000 1.114 37 I CB 1.292 39.370 38.000 0.131 0.000 1.293 37 I HN 0.498 nan 8.210 nan 0.000 0.449 38 N N 5.102 123.794 118.700 -0.013 0.000 2.416 38 N HA 0.146 4.884 4.740 -0.003 0.000 0.265 38 N C -0.560 174.867 175.510 -0.139 0.000 1.195 38 N CA 0.017 53.032 53.050 -0.057 0.000 0.943 38 N CB 0.445 38.920 38.487 -0.020 0.000 1.115 38 N HN 0.685 nan 8.380 nan 0.000 0.481 39 L N 4.123 125.197 121.223 -0.247 0.000 2.382 39 L HA 0.108 4.446 4.340 -0.003 0.000 0.259 39 L C 0.565 177.132 176.870 -0.506 0.000 1.291 39 L CA -0.025 54.507 54.840 -0.513 0.000 1.176 39 L CB -0.914 40.756 42.059 -0.650 0.000 1.373 39 L HN 0.690 nan 8.230 nan 0.000 0.426 40 T N -1.837 112.578 114.554 -0.232 0.000 2.606 40 T HA 0.572 4.920 4.350 -0.003 0.000 0.280 40 T C -0.201 174.508 174.700 0.015 0.000 1.074 40 T CA -0.525 61.541 62.100 -0.057 0.000 1.140 40 T CB 0.913 69.767 68.868 -0.024 0.000 1.631 40 T HN 0.178 nan 8.240 nan 0.000 0.464 41 A N -0.192 122.656 122.820 0.047 0.000 2.425 41 A HA 0.573 4.891 4.320 -0.003 0.000 0.249 41 A C 1.396 179.027 177.584 0.079 0.000 1.084 41 A CA 0.407 52.489 52.037 0.075 0.000 0.781 41 A CB -1.318 17.728 19.000 0.077 0.000 1.019 41 A HN 2.494 nan 8.150 nan 0.000 0.490 42 G N 1.576 110.442 108.800 0.111 0.000 2.324 42 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.292 42 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.292 42 G C 0.319 175.271 174.900 0.086 0.000 1.079 42 G CA 0.836 46.008 45.100 0.121 0.000 1.026 42 G HN 1.782 nan 8.290 nan 0.000 0.506 43 M N -3.312 116.328 119.600 0.066 0.000 2.338 43 M HA 0.418 4.896 4.480 -0.003 0.000 0.276 43 M C 1.826 178.118 176.300 -0.013 0.000 1.057 43 M CA -0.088 55.207 55.300 -0.008 0.000 1.079 43 M CB 0.240 32.775 32.600 -0.109 0.000 1.547 43 M HN 0.045 nan 8.290 nan 0.000 0.549 44 Y N 1.409 121.747 120.300 0.063 0.000 2.181 44 Y HA -0.170 4.379 4.550 -0.003 0.000 0.288 44 Y C 2.684 178.617 175.900 0.055 0.000 1.146 44 Y CA 1.861 59.989 58.100 0.048 0.000 1.164 44 Y CB -0.612 37.904 38.460 0.092 0.000 0.982 44 Y HN 0.428 nan 8.280 nan 0.000 0.515 45 c N -0.989 117.733 118.600 0.204 0.000 2.466 45 c HA -0.055 4.513 4.570 -0.003 0.000 0.278 45 c C 2.990 177.161 174.090 0.135 0.000 1.288 45 c CA 0.748 57.152 56.329 0.124 0.000 1.722 45 c CB -1.459 41.132 42.510 0.135 0.000 2.017 45 c HN 0.616 nan 8.230 nan 0.000 0.488 46 A N 0.831 123.724 122.820 0.122 0.000 1.908 46 A HA -0.014 4.304 4.320 -0.003 0.000 0.218 46 A C 2.357 180.066 177.584 0.209 0.000 1.181 46 A CA 2.173 54.291 52.037 0.134 0.000 0.627 46 A CB -0.893 18.153 19.000 0.077 0.000 0.818 46 A HN 0.582 nan 8.150 nan 0.000 0.445 47 A N -1.042 121.898 122.820 0.200 0.000 1.972 47 A HA 0.012 4.330 4.320 -0.003 0.000 0.219 47 A C 2.102 179.845 177.584 0.265 0.000 1.169 47 A CA 1.730 53.955 52.037 0.314 0.000 0.635 47 A CB -0.425 18.684 19.000 0.181 0.000 0.810 47 A HN 0.601 nan 8.150 nan 0.000 0.446 48 L N -0.363 120.964 121.223 0.173 0.000 2.162 48 L HA 0.067 4.405 4.340 -0.003 0.000 0.205 48 L C 2.016 178.932 176.870 0.077 0.000 1.086 48 L CA 1.695 56.603 54.840 0.114 0.000 0.778 48 L CB -0.452 41.659 42.059 0.086 0.000 0.928 48 L HN 0.451 nan 8.230 nan 0.000 0.446 49 E N -1.355 118.901 120.200 0.093 0.000 2.265 49 E HA -0.183 4.165 4.350 -0.003 0.000 0.196 49 E C 2.078 178.755 176.600 0.130 0.000 0.996 49 E CA 1.063 57.478 56.400 0.025 0.000 0.832 49 E CB 0.012 29.756 29.700 0.073 0.000 0.756 49 E HN 0.498 nan 8.360 nan 0.000 0.491 50 S N 0.457 116.284 115.700 0.211 0.000 2.341 50 S HA 0.009 4.477 4.470 -0.003 0.000 0.216 50 S C 1.898 176.496 174.600 -0.003 0.000 1.034 50 S CA 0.293 58.616 58.200 0.205 0.000 0.964 50 S CB -0.028 63.227 63.200 0.092 0.000 0.882 50 S HN 0.144 nan 8.310 nan 0.000 0.469 51 L N 1.181 122.349 121.223 -0.092 0.000 2.291 51 L HA 0.073 4.411 4.340 -0.003 0.000 0.214 51 L C 2.283 179.131 176.870 -0.037 0.000 1.120 51 L CA 0.308 55.078 54.840 -0.118 0.000 0.799 51 L CB -0.443 41.587 42.059 -0.049 0.000 0.925 51 L HN 0.353 nan 8.230 nan 0.000 0.446 52 I N 0.902 121.467 120.570 -0.008 0.000 2.423 52 I HA -0.284 3.884 4.170 -0.003 0.000 0.254 52 I C 1.902 178.011 176.117 -0.013 0.000 1.151 52 I CA 1.427 62.720 61.300 -0.012 0.000 1.421 52 I CB -0.387 37.594 38.000 -0.030 0.000 1.079 52 I HN 0.274 nan 8.210 nan 0.000 0.431 53 N N -0.121 118.579 118.700 -0.000 0.000 2.494 53 N HA 0.012 4.750 4.740 -0.003 0.000 0.182 53 N C 0.340 175.845 175.510 -0.009 0.000 1.076 53 N CA 0.412 53.472 53.050 0.016 0.000 0.908 53 N CB -0.132 38.405 38.487 0.084 0.000 0.967 53 N HN 0.165 nan 8.380 nan 0.000 0.449 54 V N 2.283 122.180 119.914 -0.028 0.000 2.276 54 V HA 0.095 4.213 4.120 -0.003 0.000 0.249 54 V C 0.216 176.298 176.094 -0.019 0.000 1.160 54 V CA -0.509 61.771 62.300 -0.033 0.000 1.042 54 V CB -0.610 31.182 31.823 -0.050 0.000 1.224 54 V HN 0.155 nan 8.190 nan 0.000 0.496 55 S N 2.526 118.218 115.700 -0.013 0.000 2.499 55 S HA 0.687 5.155 4.470 -0.003 0.000 0.279 55 S C 1.006 175.601 174.600 -0.008 0.000 1.219 55 S CA 0.177 58.373 58.200 -0.008 0.000 1.062 55 S CB 1.463 64.660 63.200 -0.005 0.000 0.978 55 S HN 1.467 nan 8.310 nan 0.000 0.489 56 G N 0.512 109.309 108.800 -0.006 0.000 2.184 56 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.206 56 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.206 56 G C 0.066 174.963 174.900 -0.005 0.000 0.995 56 G CA -0.241 44.856 45.100 -0.005 0.000 0.651 56 G HN 1.143 nan 8.290 nan 0.000 0.511 57 c N 2.667 121.264 118.600 -0.005 0.000 2.251 57 c HA 0.735 5.303 4.570 -0.003 0.000 0.323 57 c C 2.099 176.190 174.090 0.002 0.000 1.241 57 c CA 0.565 56.892 56.329 -0.003 0.000 1.601 57 c CB 0.297 42.803 42.510 -0.006 0.000 2.251 57 c HN 0.863 nan 8.230 nan 0.000 0.488 58 S N 4.394 120.096 115.700 0.003 0.000 2.425 58 S HA -0.013 4.455 4.470 -0.003 0.000 0.225 58 S C 1.996 176.601 174.600 0.009 0.000 1.024 58 S CA 0.877 59.081 58.200 0.006 0.000 0.951 58 S CB -0.349 62.854 63.200 0.005 0.000 0.796 58 S HN 1.124 nan 8.310 nan 0.000 0.498 59 A N 2.443 125.268 122.820 0.009 0.000 2.093 59 A HA -0.036 4.282 4.320 -0.003 0.000 0.222 59 A C 2.095 179.690 177.584 0.018 0.000 1.162 59 A CA 1.655 53.699 52.037 0.012 0.000 0.655 59 A CB -1.005 18.001 19.000 0.011 0.000 0.805 59 A HN 0.977 nan 8.150 nan 0.000 0.461 60 I N -4.483 116.098 120.570 0.018 0.000 4.082 60 I HA 0.300 4.468 4.170 -0.003 0.000 0.337 60 I C 1.493 177.626 176.117 0.027 0.000 1.352 60 I CA 0.631 61.947 61.300 0.026 0.000 1.097 60 I CB 0.185 38.201 38.000 0.027 0.000 1.048 60 I HN 0.091 nan 8.210 nan 0.000 0.393 61 E N 2.762 122.974 120.200 0.021 0.000 2.021 61 E HA -0.260 4.088 4.350 -0.003 0.000 0.200 61 E C 1.990 178.607 176.600 0.028 0.000 1.015 61 E CA 2.026 58.438 56.400 0.021 0.000 0.824 61 E CB -0.061 29.648 29.700 0.016 0.000 0.762 61 E HN 0.395 nan 8.360 nan 0.000 0.454 62 K N -0.604 119.813 120.400 0.028 0.000 1.988 62 K HA -0.196 4.122 4.320 -0.003 0.000 0.221 62 K C 2.264 178.891 176.600 0.046 0.000 1.053 62 K CA 2.273 58.581 56.287 0.034 0.000 0.959 62 K CB -0.859 31.659 32.500 0.031 0.000 0.728 62 K HN 0.273 nan 8.250 nan 0.000 0.447 63 T N 1.882 116.464 114.554 0.047 0.000 2.668 63 T HA -0.272 4.076 4.350 -0.003 0.000 0.265 63 T C 1.928 176.671 174.700 0.071 0.000 1.041 63 T CA 2.070 64.206 62.100 0.059 0.000 1.160 63 T CB -0.359 68.546 68.868 0.062 0.000 0.857 63 T HN 0.407 nan 8.240 nan 0.000 0.455 64 Q N -0.128 119.709 119.800 0.061 0.000 2.123 64 Q HA -0.014 4.324 4.340 -0.003 0.000 0.199 64 Q C 2.582 178.620 176.000 0.063 0.000 0.966 64 Q CA 0.995 56.835 55.803 0.062 0.000 0.845 64 Q CB -0.152 28.612 28.738 0.043 0.000 0.907 64 Q HN 0.442 nan 8.270 nan 0.000 0.439 65 R N 0.868 121.400 120.500 0.054 0.000 2.070 65 R HA -0.120 4.218 4.340 -0.003 0.000 0.232 65 R C 2.287 178.633 176.300 0.077 0.000 1.138 65 R CA 1.613 57.745 56.100 0.052 0.000 0.936 65 R CB -0.118 30.206 30.300 0.040 0.000 0.839 65 R HN 0.187 nan 8.270 nan 0.000 0.429 66 M N 0.335 119.991 119.600 0.094 0.000 2.108 66 M HA -0.268 4.210 4.480 -0.003 0.000 0.257 66 M C 2.278 178.712 176.300 0.223 0.000 1.071 66 M CA 1.774 57.163 55.300 0.150 0.000 1.093 66 M CB -0.420 32.266 32.600 0.142 0.000 1.345 66 M HN 0.240 nan 8.290 nan 0.000 0.403 67 L N -0.104 121.220 121.223 0.168 0.000 2.079 67 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 67 L C 2.783 179.762 176.870 0.183 0.000 1.081 67 L CA 1.584 56.540 54.840 0.194 0.000 0.752 67 L CB -0.733 41.415 42.059 0.148 0.000 0.896 67 L HN 0.451 nan 8.230 nan 0.000 0.433 68 S N -0.615 115.151 115.700 0.109 0.000 2.419 68 S HA -0.125 4.343 4.470 -0.003 0.000 0.235 68 S C 1.903 176.520 174.600 0.028 0.000 1.019 68 S CA 1.027 59.257 58.200 0.049 0.000 0.982 68 S CB -0.769 62.449 63.200 0.029 0.000 0.789 68 S HN 0.461 nan 8.310 nan 0.000 0.490 69 G N -0.625 108.205 108.800 0.051 0.000 2.683 69 G HA2 0.192 4.150 3.960 -0.003 0.000 0.213 69 G HA3 0.192 4.150 3.960 -0.003 0.000 0.213 69 G C 0.891 175.708 174.900 -0.137 0.000 1.142 69 G CA -0.116 44.959 45.100 -0.041 0.000 0.793 69 G HN 0.535 nan 8.290 nan 0.000 0.534 70 F N -0.034 119.824 119.950 -0.153 0.000 2.512 70 F HA 0.260 4.785 4.527 -0.003 0.000 0.296 70 F C 1.405 177.073 175.800 -0.221 0.000 1.110 70 F CA -0.252 57.562 58.000 -0.310 0.000 1.446 70 F CB 0.331 38.986 39.000 -0.574 0.000 1.092 70 F HN 0.047 nan 8.300 nan 0.000 0.554 71 c N 2.460 121.075 118.600 0.025 0.000 2.239 71 c HA 0.313 4.881 4.570 -0.003 0.000 0.325 71 c C -0.828 173.175 174.090 -0.144 0.000 1.231 71 c CA -2.302 53.981 56.329 -0.076 0.000 1.652 71 c CB 0.046 42.465 42.510 -0.153 0.000 2.284 71 c HN 0.135 nan 8.230 nan 0.000 0.499 72 P HA -0.175 nan 4.420 nan 0.000 0.219 72 P C -0.127 177.171 177.300 -0.003 0.000 1.161 72 P CA 1.766 64.853 63.100 -0.020 0.000 0.909 72 P CB -0.137 31.602 31.700 0.065 0.000 0.793 73 H N -3.292 115.794 119.070 0.027 0.000 2.508 73 H HA 0.682 5.237 4.556 -0.003 0.000 0.344 73 H C 0.270 175.609 175.328 0.020 0.000 1.192 73 H CA -1.146 54.913 56.048 0.019 0.000 1.290 73 H CB 0.273 30.046 29.762 0.019 0.000 1.571 73 H HN -0.076 nan 8.280 nan 0.000 0.555 74 K N 1.336 121.829 120.400 0.156 0.000 2.326 74 K HA 0.494 4.812 4.320 -0.003 0.000 0.275 74 K C -0.590 176.131 176.600 0.202 0.000 1.018 74 K CA -0.218 56.131 56.287 0.103 0.000 0.962 74 K CB 0.357 32.899 32.500 0.069 0.000 0.953 74 K HN 0.534 nan 8.250 nan 0.000 0.475 75 V N 2.406 122.373 119.914 0.089 0.000 2.448 75 V HA 0.449 4.567 4.120 -0.003 0.000 0.295 75 V C -0.060 176.039 176.094 0.009 0.000 1.025 75 V CA -0.857 61.490 62.300 0.079 0.000 0.859 75 V CB 1.658 33.510 31.823 0.047 0.000 0.988 75 V HN 0.928 nan 8.190 nan 0.000 0.431 76 S N 2.863 118.548 115.700 -0.024 0.000 2.608 76 S HA 0.753 5.221 4.470 -0.003 0.000 0.291 76 S C 0.339 174.872 174.600 -0.112 0.000 1.146 76 S CA -0.419 57.750 58.200 -0.052 0.000 1.043 76 S CB 1.762 64.938 63.200 -0.040 0.000 1.037 76 S HN 1.064 nan 8.310 nan 0.000 0.520 77 A N 0.988 123.756 122.820 -0.088 0.000 2.511 77 A HA 0.513 4.831 4.320 -0.003 0.000 0.242 77 A C 1.436 178.936 177.584 -0.140 0.000 1.069 77 A CA 0.369 52.341 52.037 -0.108 0.000 0.763 77 A CB -1.020 17.955 19.000 -0.043 0.000 1.001 77 A HN 1.867 nan 8.150 nan 0.000 0.498 78 G N 0.338 109.002 108.800 -0.227 0.000 2.179 78 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.260 78 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.260 78 G C 0.251 174.960 174.900 -0.319 0.000 0.977 78 G CA 0.575 45.585 45.100 -0.150 0.000 0.641 78 G HN 1.137 nan 8.290 nan 0.000 0.533 79 Q N -0.597 118.867 119.800 -0.561 0.000 2.293 79 Q HA 0.691 5.029 4.340 -0.003 0.000 0.261 79 Q C -1.214 174.354 176.000 -0.720 0.000 0.960 79 Q CA -0.923 54.632 55.803 -0.414 0.000 0.882 79 Q CB 0.585 29.192 28.738 -0.218 0.000 1.275 79 Q HN 0.190 nan 8.270 nan 0.000 0.445 80 F N 2.410 122.347 119.950 -0.022 0.000 2.872 80 F HA 0.150 4.675 4.527 -0.003 0.000 0.365 80 F C 0.886 176.649 175.800 -0.061 0.000 1.296 80 F CA -0.465 57.503 58.000 -0.054 0.000 1.199 80 F CB 1.074 40.007 39.000 -0.112 0.000 1.687 80 F HN 0.628 nan 8.300 nan 0.000 0.604 81 S N -0.759 114.975 115.700 0.056 0.000 2.339 81 S HA -0.075 4.393 4.470 -0.003 0.000 0.213 81 S C 1.959 176.501 174.600 -0.097 0.000 1.033 81 S CA 1.159 59.363 58.200 0.007 0.000 0.950 81 S CB -0.385 62.776 63.200 -0.065 0.000 0.893 81 S HN 0.281 nan 8.310 nan 0.000 0.492 82 S N 1.560 117.216 115.700 -0.073 0.000 2.402 82 S HA 0.190 4.658 4.470 -0.003 0.000 0.229 82 S C 0.515 174.894 174.600 -0.369 0.000 1.021 82 S CA 0.256 58.342 58.200 -0.191 0.000 0.974 82 S CB -0.528 62.689 63.200 0.028 0.000 0.800 82 S HN 0.397 nan 8.310 nan 0.000 0.484 83 L N 3.188 124.327 121.223 -0.139 0.000 2.385 83 L HA 0.226 4.564 4.340 -0.003 0.000 0.285 83 L C 0.662 177.428 176.870 -0.174 0.000 1.125 83 L CA 0.252 55.043 54.840 -0.081 0.000 0.890 83 L CB -0.372 41.779 42.059 0.154 0.000 1.251 83 L HN 0.126 nan 8.230 nan 0.000 0.445 84 H N 2.799 121.850 119.070 -0.032 0.000 2.388 84 H HA 0.190 4.744 4.556 -0.003 0.000 0.304 84 H C 0.382 175.632 175.328 -0.129 0.000 1.049 84 H CA 0.438 56.442 56.048 -0.073 0.000 1.371 84 H CB 0.192 29.932 29.762 -0.036 0.000 1.436 84 H HN 0.238 nan 8.280 nan 0.000 0.544 85 V N 3.244 123.176 119.914 0.029 0.000 2.382 85 V HA 0.023 4.141 4.120 -0.003 0.000 0.250 85 V C 0.731 176.749 176.094 -0.127 0.000 1.069 85 V CA 0.525 62.807 62.300 -0.029 0.000 1.130 85 V CB -0.547 31.285 31.823 0.015 0.000 1.165 85 V HN 0.210 nan 8.190 nan 0.000 0.483 86 R N 3.160 123.491 120.500 -0.282 0.000 2.681 86 R HA 0.264 4.602 4.340 -0.003 0.000 0.277 86 R C -0.297 175.719 176.300 -0.473 0.000 1.563 86 R CA -0.113 55.585 56.100 -0.670 0.000 1.673 86 R CB 0.399 29.938 30.300 -1.268 0.000 1.258 86 R HN 0.846 nan 8.270 nan 0.000 0.650 87 D N -1.599 118.805 120.400 0.007 0.000 2.525 87 D HA 0.091 4.729 4.640 -0.003 0.000 0.231 87 D C -0.330 176.147 176.300 0.295 0.000 1.216 87 D CA -0.089 54.004 54.000 0.155 0.000 0.813 87 D CB 1.062 41.891 40.800 0.048 0.000 1.108 87 D HN -0.060 nan 8.370 nan 0.000 0.524 88 T N 0.102 114.900 114.554 0.405 0.000 3.032 88 T HA 0.431 4.779 4.350 -0.003 0.000 0.312 88 T C -1.128 173.680 174.700 0.179 0.000 1.078 88 T CA -0.883 61.358 62.100 0.235 0.000 1.028 88 T CB 2.353 71.299 68.868 0.130 0.000 1.091 88 T HN -0.098 nan 8.240 nan 0.000 0.457 89 K N 2.763 123.110 120.400 -0.088 0.000 2.207 89 K HA 0.845 5.163 4.320 -0.003 0.000 0.255 89 K C -0.519 176.024 176.600 -0.096 0.000 0.941 89 K CA -0.946 55.212 56.287 -0.215 0.000 0.825 89 K CB 1.940 34.123 32.500 -0.528 0.000 1.119 89 K HN 0.606 nan 8.250 nan 0.000 0.430 90 I N -2.358 118.185 120.570 -0.044 0.000 3.042 90 I HA 0.391 4.559 4.170 -0.003 0.000 0.310 90 I C -0.448 175.664 176.117 -0.008 0.000 1.117 90 I CA -1.261 60.044 61.300 0.007 0.000 1.003 90 I CB 1.737 39.788 38.000 0.085 0.000 1.228 90 I HN 0.450 nan 8.210 nan 0.000 0.443 91 E N 1.550 121.751 120.200 0.003 0.000 2.415 91 E HA 0.072 4.420 4.350 -0.003 0.000 0.262 91 E C 0.718 177.341 176.600 0.038 0.000 1.038 91 E CA -0.381 56.017 56.400 -0.003 0.000 0.921 91 E CB 1.524 31.224 29.700 0.000 0.000 0.950 91 E HN 0.496 nan 8.360 nan 0.000 0.438 92 V N 2.607 122.527 119.914 0.010 0.000 2.332 92 V HA -0.325 3.794 4.120 -0.003 0.000 0.248 92 V C 2.066 178.230 176.094 0.116 0.000 1.055 92 V CA 2.497 64.825 62.300 0.046 0.000 1.038 92 V CB -0.675 31.144 31.823 -0.006 0.000 0.651 92 V HN 0.867 nan 8.190 nan 0.000 0.450 93 A N -0.794 122.066 122.820 0.067 0.000 2.070 93 A HA -0.276 4.042 4.320 -0.003 0.000 0.220 93 A C 2.131 179.755 177.584 0.066 0.000 1.159 93 A CA 2.061 54.134 52.037 0.060 0.000 0.656 93 A CB -0.402 18.617 19.000 0.031 0.000 0.800 93 A HN 0.585 nan 8.150 nan 0.000 0.453 94 Q N -1.562 118.285 119.800 0.079 0.000 2.163 94 Q HA 0.007 4.345 4.340 -0.003 0.000 0.198 94 Q C 1.603 177.655 176.000 0.088 0.000 0.954 94 Q CA 1.330 57.172 55.803 0.065 0.000 0.851 94 Q CB -0.482 28.290 28.738 0.056 0.000 0.928 94 Q HN 0.570 nan 8.270 nan 0.000 0.459 95 F N 0.267 120.213 119.950 -0.007 0.000 2.134 95 F HA -0.184 4.341 4.527 -0.003 0.000 0.299 95 F C 1.943 177.742 175.800 -0.002 0.000 1.097 95 F CA 1.757 59.756 58.000 -0.002 0.000 1.264 95 F CB -0.284 38.718 39.000 0.005 0.000 1.001 95 F HN 0.103 nan 8.300 nan 0.000 0.479 96 V N -1.543 118.469 119.914 0.163 0.000 2.548 96 V HA -0.168 3.950 4.120 -0.003 0.000 0.249 96 V C 2.127 178.206 176.094 -0.025 0.000 1.055 96 V CA 1.802 64.138 62.300 0.059 0.000 1.065 96 V CB -0.870 31.015 31.823 0.103 0.000 0.681 96 V HN 0.305 nan 8.190 nan 0.000 0.462 97 K N 0.480 120.873 120.400 -0.013 0.000 2.057 97 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 97 K C 1.976 178.540 176.600 -0.061 0.000 1.049 97 K CA 1.965 58.236 56.287 -0.027 0.000 0.931 97 K CB -0.366 32.128 32.500 -0.011 0.000 0.714 97 K HN 0.494 nan 8.250 nan 0.000 0.440 98 D N 0.958 121.298 120.400 -0.100 0.000 2.084 98 D HA -0.148 4.490 4.640 -0.003 0.000 0.196 98 D C 1.863 178.056 176.300 -0.178 0.000 0.985 98 D CA 0.745 54.662 54.000 -0.139 0.000 0.826 98 D CB -0.380 40.308 40.800 -0.186 0.000 0.978 98 D HN -0.019 nan 8.370 nan 0.000 0.456 99 L N 0.948 121.994 121.223 -0.295 0.000 1.956 99 L HA -0.163 4.175 4.340 -0.003 0.000 0.216 99 L C 2.226 179.026 176.870 -0.118 0.000 1.073 99 L CA 1.474 56.156 54.840 -0.263 0.000 0.762 99 L CB -1.085 40.781 42.059 -0.321 0.000 0.889 99 L HN 0.061 nan 8.230 nan 0.000 0.433 100 L N -0.565 120.602 121.223 -0.092 0.000 1.991 100 L HA -0.272 4.066 4.340 -0.003 0.000 0.221 100 L C 2.418 179.259 176.870 -0.048 0.000 1.079 100 L CA 2.502 57.307 54.840 -0.059 0.000 0.778 100 L CB -1.372 40.662 42.059 -0.041 0.000 0.893 100 L HN 0.474 nan 8.230 nan 0.000 0.437 101 L N -0.441 120.759 121.223 -0.037 0.000 1.990 101 L HA -0.307 4.031 4.340 -0.003 0.000 0.213 101 L C 2.727 179.596 176.870 -0.001 0.000 1.072 101 L CA 2.537 57.366 54.840 -0.018 0.000 0.755 101 L CB -1.269 40.782 42.059 -0.013 0.000 0.889 101 L HN 0.647 nan 8.230 nan 0.000 0.432 102 H N -0.744 118.265 119.070 -0.101 0.000 2.387 102 H HA -0.166 4.388 4.556 -0.003 0.000 0.299 102 H C 2.159 177.432 175.328 -0.091 0.000 1.099 102 H CA 2.057 58.041 56.048 -0.106 0.000 1.315 102 H CB 0.150 29.819 29.762 -0.155 0.000 1.380 102 H HN 0.423 nan 8.280 nan 0.000 0.513 103 L N 0.576 121.709 121.223 -0.150 0.000 1.976 103 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 103 L C 2.806 179.633 176.870 -0.072 0.000 1.071 103 L CA 1.391 56.139 54.840 -0.154 0.000 0.746 103 L CB -0.499 41.507 42.059 -0.090 0.000 0.890 103 L HN 0.203 nan 8.230 nan 0.000 0.432 104 K N 0.080 120.455 120.400 -0.041 0.000 2.144 104 K HA -0.275 4.043 4.320 -0.003 0.000 0.209 104 K C 2.213 178.846 176.600 0.054 0.000 1.047 104 K CA 1.597 57.893 56.287 0.016 0.000 0.927 104 K CB -0.145 32.349 32.500 -0.010 0.000 0.716 104 K HN 0.183 nan 8.250 nan 0.000 0.454 105 K N 1.052 121.425 120.400 -0.045 0.000 2.026 105 K HA -0.132 4.186 4.320 -0.003 0.000 0.208 105 K C 2.050 178.589 176.600 -0.102 0.000 1.048 105 K CA 1.188 57.432 56.287 -0.071 0.000 0.929 105 K CB -0.050 32.378 32.500 -0.120 0.000 0.713 105 K HN 0.126 nan 8.250 nan 0.000 0.439 106 L N 0.030 121.143 121.223 -0.183 0.000 2.093 106 L HA -0.151 4.188 4.340 -0.003 0.000 0.208 106 L C 2.419 179.227 176.870 -0.103 0.000 1.085 106 L CA 0.930 55.664 54.840 -0.176 0.000 0.755 106 L CB -0.455 41.484 42.059 -0.200 0.000 0.904 106 L HN 0.171 nan 8.230 nan 0.000 0.435 107 F N 1.343 121.235 119.950 -0.097 0.000 2.046 107 F HA -0.309 4.215 4.527 -0.005 0.000 0.297 107 F C 2.871 178.660 175.800 -0.017 0.000 1.123 107 F CA 1.818 59.828 58.000 0.016 0.000 1.199 107 F CB -0.140 38.924 39.000 0.107 0.000 0.972 107 F HN -0.091 nan 8.300 nan 0.000 0.474 108 R N 1.203 121.777 120.500 0.124 0.000 2.133 108 R HA -0.224 4.114 4.340 -0.003 0.000 0.247 108 R C 1.603 177.832 176.300 -0.118 0.000 1.151 108 R CA 2.297 58.400 56.100 0.004 0.000 0.971 108 R CB -1.036 29.298 30.300 0.057 0.000 0.866 108 R HN 0.499 nan 8.270 nan 0.000 0.447 109 E N -0.605 119.507 120.200 -0.146 0.000 2.494 109 E HA 0.119 4.467 4.350 -0.003 0.000 0.193 109 E C 0.283 176.709 176.600 -0.290 0.000 1.074 109 E CA 0.346 56.642 56.400 -0.173 0.000 0.867 109 E CB 0.020 29.634 29.700 -0.143 0.000 0.924 109 E HN 0.599 nan 8.360 nan 0.000 0.502 110 G N 2.693 111.224 108.800 -0.449 0.000 2.366 110 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.299 110 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.299 110 G C -0.307 173.964 174.900 -1.049 0.000 1.020 110 G CA 0.293 44.941 45.100 -0.754 0.000 1.026 110 G HN 0.216 nan 8.290 nan 0.000 0.512 111 R N -0.835 119.038 120.500 -1.046 0.000 2.409 111 R HA 0.564 4.902 4.340 -0.003 0.000 0.313 111 R C -0.589 175.389 176.300 -0.536 0.000 0.953 111 R CA -0.934 54.787 56.100 -0.631 0.000 0.849 111 R CB 0.916 31.060 30.300 -0.259 0.000 1.171 111 R HN 0.105 nan 8.270 nan 0.000 0.458 112 F N 1.987 122.013 119.950 0.127 0.000 2.805 112 F HA 0.258 4.785 4.527 0.000 0.000 0.317 112 F C -0.242 175.690 175.800 0.219 0.000 1.146 112 F CA -0.815 57.301 58.000 0.194 0.000 1.265 112 F CB 0.054 39.123 39.000 0.115 0.000 0.992 112 F HN 0.543 nan 8.300 nan 0.000 0.511 113 N N 0.000 118.904 118.700 0.339 0.000 1.763 113 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 113 N CA 0.000 53.191 53.050 0.235 0.000 0.885 113 N CB 0.000 38.506 38.487 0.031 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667