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 3jvg_1_D DATA FIRST_RESID 1 DATA SEQUENCE DLTPKVQVYS RFPASAGTKN VLNcFAAGFH PPKISITLMK DGVPMEGAQY DATA SEQUENCE SDMSFNDDWT FQRLVHADFT PSSGSTYAcK VEHETLKEPQ VYKWDPEF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.411 176.300 0.185 0.000 2.045 1 D CA 0.000 54.112 54.000 0.187 0.000 0.868 1 D CB 0.000 40.916 40.800 0.192 0.000 0.688 2 L N 0.204 121.585 121.223 0.263 0.000 2.439 2 L HA 0.520 4.859 4.340 -0.001 0.000 0.270 2 L C -0.050 176.922 176.870 0.170 0.000 0.972 2 L CA -0.708 54.249 54.840 0.196 0.000 0.836 2 L CB 2.327 44.499 42.059 0.187 0.000 1.255 2 L HN 0.519 nan 8.230 nan 0.000 0.404 3 T N 4.378 118.996 114.554 0.108 0.000 2.919 3 T HA 0.276 4.625 4.350 -0.001 0.000 0.302 3 T C -2.335 172.359 174.700 -0.011 0.000 1.031 3 T CA -0.925 61.195 62.100 0.034 0.000 1.127 3 T CB 0.795 69.706 68.868 0.072 0.000 0.952 3 T HN 0.272 nan 8.240 nan 0.000 0.540 4 P HA 0.239 nan 4.420 nan 0.000 0.271 4 P C -1.050 176.219 177.300 -0.052 0.000 1.216 4 P CA -0.267 62.778 63.100 -0.090 0.000 0.776 4 P CB 0.473 31.925 31.700 -0.413 0.000 0.881 5 K N 1.648 122.025 120.400 -0.038 0.000 2.213 5 K HA 0.544 4.864 4.320 -0.001 0.000 0.270 5 K C -0.709 175.791 176.600 -0.166 0.000 1.002 5 K CA -0.940 55.308 56.287 -0.064 0.000 0.868 5 K CB 1.558 34.043 32.500 -0.025 0.000 1.093 5 K HN 0.189 nan 8.250 nan 0.000 0.454 6 V N 3.067 122.820 119.914 -0.268 0.000 2.588 6 V HA 0.278 4.397 4.120 -0.001 0.000 0.304 6 V C -0.628 175.338 176.094 -0.214 0.000 1.042 6 V CA -0.979 61.081 62.300 -0.399 0.000 0.877 6 V CB 1.782 33.009 31.823 -0.994 0.000 0.996 6 V HN 0.667 nan 8.190 nan 0.000 0.425 7 Q N 2.754 122.564 119.800 0.017 0.000 2.353 7 Q HA 0.693 5.033 4.340 -0.001 0.000 0.268 7 Q C -1.287 174.929 176.000 0.360 0.000 1.045 7 Q CA -0.562 55.374 55.803 0.221 0.000 0.811 7 Q CB 2.969 31.870 28.738 0.272 0.000 1.305 7 Q HN 0.553 nan 8.270 nan 0.000 0.447 8 V N 4.053 124.208 119.914 0.402 0.000 2.487 8 V HA 0.652 4.771 4.120 -0.001 0.000 0.298 8 V C -1.156 175.269 176.094 0.552 0.000 1.028 8 V CA -0.704 61.780 62.300 0.306 0.000 0.860 8 V CB 1.032 33.017 31.823 0.271 0.000 0.991 8 V HN 0.763 nan 8.190 nan 0.000 0.427 9 Y N 1.481 121.880 120.300 0.165 0.000 2.677 9 Y HA 0.768 5.318 4.550 -0.001 0.000 0.334 9 Y C -0.336 175.585 175.900 0.034 0.000 1.196 9 Y CA -1.227 57.034 58.100 0.269 0.000 1.059 9 Y CB 0.937 39.523 38.460 0.209 0.000 1.315 9 Y HN 0.565 nan 8.280 nan 0.000 0.455 10 S N 0.547 116.415 115.700 0.280 0.000 2.690 10 S HA 0.518 4.987 4.470 -0.001 0.000 0.291 10 S C 0.704 175.362 174.600 0.096 0.000 1.138 10 S CA -0.621 57.617 58.200 0.063 0.000 1.013 10 S CB 2.245 65.608 63.200 0.272 0.000 1.053 10 S HN 0.924 nan 8.310 nan 0.000 0.539 11 R N 0.513 120.963 120.500 -0.085 0.000 2.073 11 R HA 0.167 4.506 4.340 -0.001 0.000 0.234 11 R C -0.548 175.491 176.300 -0.435 0.000 1.134 11 R CA 1.355 57.248 56.100 -0.345 0.000 0.952 11 R CB -0.591 29.338 30.300 -0.618 0.000 0.850 11 R HN 0.704 nan 8.270 nan 0.000 0.433 12 F N -0.324 119.691 119.950 0.109 0.000 2.561 12 F HA 0.454 4.981 4.527 -0.001 0.000 0.321 12 F C -1.881 174.005 175.800 0.143 0.000 1.065 12 F CA -3.143 54.916 58.000 0.098 0.000 0.934 12 F CB 1.334 40.366 39.000 0.053 0.000 1.215 12 F HN -0.166 nan 8.300 nan 0.000 0.471 13 P HA -0.037 nan 4.420 nan 0.000 0.255 13 P C -0.672 176.768 177.300 0.233 0.000 1.161 13 P CA 0.169 63.418 63.100 0.248 0.000 0.768 13 P CB -0.073 31.733 31.700 0.176 0.000 0.746 14 A N 3.455 126.434 122.820 0.266 0.000 2.407 14 A HA 0.479 4.799 4.320 -0.001 0.000 0.248 14 A C 0.439 178.099 177.584 0.126 0.000 1.082 14 A CA 0.318 52.499 52.037 0.239 0.000 0.785 14 A CB 0.208 19.491 19.000 0.473 0.000 1.020 14 A HN 0.434 nan 8.150 nan 0.000 0.489 15 S N -0.070 115.670 115.700 0.067 0.000 2.566 15 S HA 0.573 5.042 4.470 -0.001 0.000 0.273 15 S C -0.288 174.315 174.600 0.005 0.000 1.157 15 S CA 0.004 58.222 58.200 0.030 0.000 0.938 15 S CB 1.095 64.300 63.200 0.009 0.000 1.087 15 S HN 1.914 nan 8.310 nan 0.000 0.474 16 A N 2.377 125.208 122.820 0.017 0.000 2.548 16 A HA 0.485 4.804 4.320 -0.001 0.000 0.247 16 A C 1.576 179.155 177.584 -0.007 0.000 1.067 16 A CA 0.834 52.881 52.037 0.017 0.000 0.757 16 A CB -1.130 17.888 19.000 0.029 0.000 0.996 16 A HN 2.301 nan 8.150 nan 0.000 0.504 17 G N 2.277 111.066 108.800 -0.019 0.000 2.184 17 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.264 17 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.264 17 G C 0.395 175.262 174.900 -0.055 0.000 0.975 17 G CA 0.736 45.819 45.100 -0.030 0.000 0.642 17 G HN 1.268 nan 8.290 nan 0.000 0.536 18 T N 1.624 116.131 114.554 -0.079 0.000 2.771 18 T HA 0.509 4.859 4.350 -0.001 0.000 0.281 18 T C 0.432 175.053 174.700 -0.131 0.000 0.982 18 T CA -0.530 61.518 62.100 -0.087 0.000 0.978 18 T CB 1.540 70.365 68.868 -0.072 0.000 0.930 18 T HN 0.367 nan 8.240 nan 0.000 0.447 19 K N 3.142 123.481 120.400 -0.101 0.000 2.414 19 K HA 0.247 4.566 4.320 -0.001 0.000 0.272 19 K C 0.414 176.980 176.600 -0.058 0.000 0.993 19 K CA -0.155 56.075 56.287 -0.095 0.000 0.964 19 K CB 0.310 32.791 32.500 -0.033 0.000 0.925 19 K HN 0.435 nan 8.250 nan 0.000 0.487 20 N N -0.017 118.645 118.700 -0.064 0.000 3.449 20 N HA 0.408 5.147 4.740 -0.001 0.000 0.312 20 N C -2.018 173.613 175.510 0.201 0.000 1.582 20 N CA -0.523 52.580 53.050 0.087 0.000 0.850 20 N CB 1.566 39.983 38.487 -0.117 0.000 1.822 20 N HN 0.147 nan 8.380 nan 0.000 0.577 21 V N 1.509 121.581 119.914 0.263 0.000 2.686 21 V HA 0.501 4.621 4.120 -0.001 0.000 0.306 21 V C -0.768 175.324 176.094 -0.003 0.000 1.065 21 V CA -0.729 61.676 62.300 0.176 0.000 0.894 21 V CB 1.821 33.648 31.823 0.006 0.000 1.004 21 V HN 0.553 nan 8.190 nan 0.000 0.424 22 L N 4.779 125.737 121.223 -0.442 0.000 2.289 22 L HA 0.678 5.018 4.340 -0.001 0.000 0.285 22 L C -0.381 176.135 176.870 -0.590 0.000 1.049 22 L CA 0.301 54.603 54.840 -0.897 0.000 0.804 22 L CB 1.323 42.429 42.059 -1.588 0.000 1.195 22 L HN 0.638 nan 8.230 nan 0.000 0.428 23 N N 3.335 121.635 118.700 -0.666 0.000 2.314 23 N HA 0.417 5.156 4.740 -0.001 0.000 0.294 23 N C -1.579 173.557 175.510 -0.623 0.000 1.029 23 N CA -0.303 52.348 53.050 -0.666 0.000 0.845 23 N CB 1.907 39.717 38.487 -1.128 0.000 1.321 23 N HN 0.635 nan 8.380 nan 0.000 0.481 24 c N 3.795 122.195 118.600 -0.334 0.000 2.346 24 c HA 0.614 5.184 4.570 -0.001 0.000 0.326 24 c C -1.176 172.942 174.090 0.047 0.000 1.224 24 c CA -0.832 55.408 56.329 -0.149 0.000 1.408 24 c CB -1.048 41.383 42.510 -0.131 0.000 2.089 24 c HN 0.604 nan 8.230 nan 0.000 0.456 25 F N 5.952 125.902 119.950 -0.000 0.000 2.402 25 F HA 0.706 5.232 4.527 -0.001 0.000 0.355 25 F C 0.083 175.916 175.800 0.054 0.000 1.123 25 F CA -0.910 57.140 58.000 0.083 0.000 1.021 25 F CB 1.140 40.279 39.000 0.232 0.000 1.160 25 F HN 0.847 nan 8.300 nan 0.000 0.451 26 A N 4.815 127.495 122.820 -0.233 0.000 2.292 26 A HA 0.949 5.269 4.320 -0.001 0.000 0.319 26 A C -0.935 176.485 177.584 -0.273 0.000 1.206 26 A CA 0.146 52.026 52.037 -0.263 0.000 0.835 26 A CB 0.578 19.438 19.000 -0.233 0.000 1.164 26 A HN 1.310 nan 8.150 nan 0.000 0.505 27 A N 0.714 123.426 122.820 -0.179 0.000 2.593 27 A HA 0.788 5.107 4.320 -0.001 0.000 0.290 27 A C 0.675 178.291 177.584 0.053 0.000 1.126 27 A CA 0.003 51.934 52.037 -0.176 0.000 0.695 27 A CB 0.402 19.051 19.000 -0.585 0.000 1.290 27 A HN 2.660 nan 8.150 nan 0.000 0.414 28 G N -1.042 107.722 108.800 -0.060 0.000 2.153 28 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.252 28 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.252 28 G C -0.046 174.905 174.900 0.085 0.000 0.994 28 G CA 0.958 46.059 45.100 0.001 0.000 0.698 28 G HN 2.037 nan 8.290 nan 0.000 0.521 29 F N -1.017 118.955 119.950 0.036 0.000 2.497 29 F HA 0.914 5.440 4.527 -0.001 0.000 0.331 29 F C 0.088 176.058 175.800 0.282 0.000 1.060 29 F CA -1.938 56.076 58.000 0.024 0.000 0.989 29 F CB 1.450 40.289 39.000 -0.267 0.000 1.245 29 F HN 0.179 nan 8.300 nan 0.000 0.486 30 H N 1.094 120.390 119.070 0.377 0.000 3.137 30 H HA 0.295 4.850 4.556 -0.001 0.000 0.336 30 H C -3.088 172.481 175.328 0.402 0.000 1.055 30 H CA -1.456 54.815 56.048 0.371 0.000 1.349 30 H CB 2.927 32.840 29.762 0.253 0.000 1.939 30 H HN 0.466 nan 8.280 nan 0.000 0.487 31 P HA 0.143 nan 4.420 nan 0.000 0.274 31 P C -2.226 175.014 177.300 -0.101 0.000 1.256 31 P CA -1.247 61.769 63.100 -0.140 0.000 0.795 31 P CB 0.845 32.481 31.700 -0.106 0.000 1.038 32 P HA -0.068 nan 4.420 nan 0.000 0.229 32 P C 0.559 177.844 177.300 -0.025 0.000 1.160 32 P CA 1.114 63.853 63.100 -0.601 0.000 0.777 32 P CB 0.254 31.140 31.700 -1.358 0.000 0.814 33 K N 1.233 121.592 120.400 -0.069 0.000 2.416 33 K HA 0.232 4.551 4.320 -0.001 0.000 0.283 33 K C -0.463 176.162 176.600 0.043 0.000 1.037 33 K CA 0.058 56.326 56.287 -0.031 0.000 0.995 33 K CB -0.085 32.362 32.500 -0.089 0.000 0.938 33 K HN 0.086 nan 8.250 nan 0.000 0.475 34 I N 1.596 122.185 120.570 0.032 0.000 2.828 34 I HA 0.076 4.246 4.170 -0.001 0.000 0.295 34 I C -1.646 174.467 176.117 -0.007 0.000 1.459 34 I CA -0.367 60.932 61.300 -0.001 0.000 1.015 34 I CB 2.303 40.194 38.000 -0.182 0.000 1.345 34 I HN 0.615 nan 8.210 nan 0.000 0.449 35 S N 7.090 122.784 115.700 -0.010 0.000 2.498 35 S HA 0.714 5.183 4.470 -0.001 0.000 0.317 35 S C -1.075 173.544 174.600 0.033 0.000 1.090 35 S CA -0.493 57.720 58.200 0.021 0.000 1.089 35 S CB 0.681 63.887 63.200 0.011 0.000 0.997 35 S HN 0.411 nan 8.310 nan 0.000 0.470 36 I N 4.370 124.998 120.570 0.098 0.000 2.418 36 I HA 0.374 4.544 4.170 -0.001 0.000 0.287 36 I C -0.587 175.611 176.117 0.136 0.000 1.008 36 I CA -0.405 60.945 61.300 0.083 0.000 1.104 36 I CB 2.322 40.352 38.000 0.050 0.000 1.264 36 I HN 0.509 nan 8.210 nan 0.000 0.438 37 T N 6.734 121.332 114.554 0.073 0.000 2.890 37 T HA 0.462 4.812 4.350 -0.001 0.000 0.295 37 T C -0.220 174.491 174.700 0.017 0.000 0.993 37 T CA -0.518 61.626 62.100 0.073 0.000 0.979 37 T CB 1.201 70.114 68.868 0.074 0.000 0.967 37 T HN 0.273 nan 8.240 nan 0.000 0.441 38 L N 4.284 125.487 121.223 -0.032 0.000 2.416 38 L HA 0.455 4.794 4.340 -0.001 0.000 0.272 38 L C 0.152 177.015 176.870 -0.013 0.000 1.161 38 L CA -0.129 54.674 54.840 -0.062 0.000 0.845 38 L CB 0.380 42.347 42.059 -0.154 0.000 1.119 38 L HN 0.386 nan 8.230 nan 0.000 0.464 39 M N 4.527 124.135 119.600 0.014 0.000 2.464 39 M HA 0.418 4.898 4.480 -0.001 0.000 0.308 39 M C -0.773 175.553 176.300 0.043 0.000 1.127 39 M CA -0.600 54.718 55.300 0.028 0.000 0.913 39 M CB 2.035 34.654 32.600 0.032 0.000 1.689 39 M HN 0.413 nan 8.290 nan 0.000 0.445 40 K N 2.129 122.528 120.400 -0.002 0.000 2.471 40 K HA 0.315 4.634 4.320 -0.001 0.000 0.252 40 K C -1.007 175.508 176.600 -0.140 0.000 0.938 40 K CA -0.179 56.028 56.287 -0.134 0.000 0.796 40 K CB 1.076 33.535 32.500 -0.069 0.000 1.161 40 K HN 0.701 nan 8.250 nan 0.000 0.425 41 D N 3.496 123.778 120.400 -0.197 0.000 2.708 41 D HA -0.192 4.448 4.640 -0.001 0.000 0.236 41 D C 0.704 176.970 176.300 -0.056 0.000 1.146 41 D CA 1.882 55.814 54.000 -0.114 0.000 0.662 41 D CB -1.231 39.508 40.800 -0.103 0.000 1.059 41 D HN 1.106 nan 8.370 nan 0.000 0.428 42 G N -2.158 106.618 108.800 -0.040 0.000 2.184 42 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.264 42 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.264 42 G C 0.440 175.335 174.900 -0.009 0.000 0.975 42 G CA 1.113 46.203 45.100 -0.017 0.000 0.642 42 G HN 1.356 nan 8.290 nan 0.000 0.536 43 V N -3.487 116.421 119.914 -0.011 0.000 2.864 43 V HA 0.891 5.011 4.120 -0.001 0.000 0.314 43 V C -2.486 173.613 176.094 0.008 0.000 1.073 43 V CA -3.026 59.274 62.300 0.000 0.000 0.956 43 V CB 2.093 33.917 31.823 0.000 0.000 1.023 43 V HN -0.015 nan 8.190 nan 0.000 0.435 44 P HA 0.149 nan 4.420 nan 0.000 0.262 44 P C -0.131 177.182 177.300 0.021 0.000 1.182 44 P CA 0.518 63.631 63.100 0.021 0.000 0.761 44 P CB 0.167 31.883 31.700 0.025 0.000 0.795 45 M N 2.098 121.709 119.600 0.018 0.000 2.238 45 M HA 0.082 4.562 4.480 -0.001 0.000 0.347 45 M C 0.939 177.249 176.300 0.017 0.000 1.173 45 M CA 0.563 55.877 55.300 0.024 0.000 1.147 45 M CB 0.210 32.812 32.600 0.004 0.000 1.547 45 M HN 0.346 nan 8.290 nan 0.000 0.455 46 E N 0.650 120.866 120.200 0.027 0.000 2.371 46 E HA 0.315 4.664 4.350 -0.001 0.000 0.257 46 E C 0.904 177.508 176.600 0.007 0.000 1.134 46 E CA 0.322 56.736 56.400 0.022 0.000 0.919 46 E CB 0.628 30.345 29.700 0.029 0.000 1.025 46 E HN 0.952 nan 8.360 nan 0.000 0.438 47 G N 0.588 109.390 108.800 0.003 0.000 2.155 47 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 47 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 47 G C 0.301 175.160 174.900 -0.068 0.000 0.983 47 G CA 0.111 45.201 45.100 -0.016 0.000 0.676 47 G HN 0.727 nan 8.290 nan 0.000 0.528 48 A N -0.200 122.584 122.820 -0.060 0.000 2.477 48 A HA 0.580 4.899 4.320 -0.001 0.000 0.246 48 A C 0.497 178.018 177.584 -0.105 0.000 1.078 48 A CA 0.476 52.428 52.037 -0.141 0.000 0.770 48 A CB 0.336 19.275 19.000 -0.102 0.000 1.011 48 A HN 0.426 nan 8.150 nan 0.000 0.494 49 Q N 0.885 120.467 119.800 -0.363 0.000 2.365 49 Q HA 0.454 4.794 4.340 -0.001 0.000 0.269 49 Q C -1.829 173.983 176.000 -0.314 0.000 1.061 49 Q CA -0.248 55.402 55.803 -0.255 0.000 0.816 49 Q CB 1.981 30.467 28.738 -0.419 0.000 1.325 49 Q HN 0.672 nan 8.270 nan 0.000 0.446 50 Y N 0.437 120.700 120.300 -0.062 0.000 2.328 50 Y HA 0.218 4.767 4.550 -0.001 0.000 0.336 50 Y C 0.764 176.706 175.900 0.071 0.000 0.960 50 Y CA -0.554 57.555 58.100 0.015 0.000 1.134 50 Y CB 1.763 40.229 38.460 0.011 0.000 1.166 50 Y HN 0.580 nan 8.280 nan 0.000 0.464 51 S N 1.740 117.552 115.700 0.187 0.000 2.584 51 S HA 0.119 4.588 4.470 -0.001 0.000 0.270 51 S C -0.236 174.470 174.600 0.177 0.000 1.346 51 S CA -1.061 57.240 58.200 0.168 0.000 1.018 51 S CB 0.511 63.798 63.200 0.145 0.000 0.899 51 S HN 0.541 nan 8.310 nan 0.000 0.542 52 D N 1.674 122.154 120.400 0.133 0.000 2.533 52 D HA 0.032 4.671 4.640 -0.001 0.000 0.236 52 D C 0.341 176.736 176.300 0.158 0.000 1.137 52 D CA 0.409 54.484 54.000 0.125 0.000 0.867 52 D CB -0.037 40.813 40.800 0.084 0.000 1.170 52 D HN 0.661 nan 8.370 nan 0.000 0.474 53 M N 2.347 122.059 119.600 0.185 0.000 2.261 53 M HA -0.023 4.456 4.480 -0.001 0.000 0.350 53 M C -0.010 176.421 176.300 0.218 0.000 1.343 53 M CA 0.743 56.187 55.300 0.240 0.000 1.003 53 M CB 0.209 32.958 32.600 0.247 0.000 1.848 53 M HN 0.218 nan 8.290 nan 0.000 0.456 54 S N 3.558 119.392 115.700 0.223 0.000 2.720 54 S HA 0.941 5.410 4.470 -0.001 0.000 0.287 54 S C -1.546 173.106 174.600 0.085 0.000 1.168 54 S CA -0.754 57.486 58.200 0.068 0.000 0.832 54 S CB 0.830 64.022 63.200 -0.014 0.000 1.166 54 S HN 0.702 nan 8.310 nan 0.000 0.493 55 F N 0.763 120.624 119.950 -0.148 0.000 2.662 55 F HA 0.714 5.240 4.527 -0.001 0.000 0.312 55 F C -0.604 175.046 175.800 -0.249 0.000 1.113 55 F CA -1.105 56.686 58.000 -0.349 0.000 0.951 55 F CB 0.557 39.096 39.000 -0.769 0.000 1.344 55 F HN 0.737 nan 8.300 nan 0.000 0.462 56 N N -0.649 118.068 118.700 0.028 0.000 2.530 56 N HA 0.301 5.040 4.740 -0.001 0.000 0.283 56 N C -0.082 175.344 175.510 -0.139 0.000 1.238 56 N CA -0.548 52.460 53.050 -0.070 0.000 0.971 56 N CB 1.022 39.476 38.487 -0.055 0.000 1.195 56 N HN 0.571 nan 8.380 nan 0.000 0.583 57 D N -0.933 119.344 120.400 -0.205 0.000 2.221 57 D HA -0.142 4.497 4.640 -0.001 0.000 0.204 57 D C 0.175 176.187 176.300 -0.481 0.000 0.982 57 D CA 1.227 55.025 54.000 -0.337 0.000 0.857 57 D CB -0.457 40.205 40.800 -0.231 0.000 0.934 57 D HN 0.743 nan 8.370 nan 0.000 0.475 58 D N -2.102 118.122 120.400 -0.292 0.000 2.370 58 D HA -0.003 4.636 4.640 -0.001 0.000 0.230 58 D C 0.191 176.445 176.300 -0.076 0.000 1.143 58 D CA -0.486 53.383 54.000 -0.219 0.000 0.834 58 D CB -0.838 39.929 40.800 -0.055 0.000 0.944 58 D HN 0.317 nan 8.370 nan 0.000 0.504 59 W N -0.738 120.506 121.300 -0.093 0.000 1.628 59 W HA -0.302 4.357 4.660 -0.001 0.000 0.245 59 W C 0.406 176.704 176.519 -0.369 0.000 0.995 59 W CA 0.669 57.831 57.345 -0.304 0.000 0.424 59 W CB -2.494 26.785 29.460 -0.302 0.000 2.004 59 W HN 0.226 nan 8.180 nan 0.000 1.271 60 T N -0.547 113.994 114.554 -0.023 0.000 2.919 60 T HA 0.462 4.811 4.350 -0.001 0.000 0.302 60 T C -0.078 174.457 174.700 -0.275 0.000 1.031 60 T CA -0.448 61.621 62.100 -0.053 0.000 1.127 60 T CB 0.850 69.714 68.868 -0.007 0.000 0.952 60 T HN 0.002 nan 8.240 nan 0.000 0.540 61 F N 2.125 121.865 119.950 -0.350 0.000 2.406 61 F HA 0.413 4.940 4.527 -0.001 0.000 0.327 61 F C 1.110 176.344 175.800 -0.943 0.000 1.153 61 F CA -0.162 57.489 58.000 -0.583 0.000 1.218 61 F CB 0.970 39.506 39.000 -0.773 0.000 1.215 61 F HN 0.736 nan 8.300 nan 0.000 0.570 62 Q N 1.719 121.367 119.800 -0.252 0.000 2.435 62 Q HA 0.677 5.016 4.340 -0.001 0.000 0.282 62 Q C -1.540 174.615 176.000 0.257 0.000 1.020 62 Q CA -1.349 54.432 55.803 -0.037 0.000 0.820 62 Q CB 3.140 31.857 28.738 -0.035 0.000 1.436 62 Q HN 0.769 nan 8.270 nan 0.000 0.395 63 R N 1.207 121.899 120.500 0.319 0.000 2.604 63 R HA 0.539 4.878 4.340 -0.001 0.000 0.270 63 R C -2.151 174.383 176.300 0.390 0.000 1.052 63 R CA -0.726 55.585 56.100 0.352 0.000 0.902 63 R CB 1.923 32.430 30.300 0.344 0.000 1.233 63 R HN 0.702 nan 8.270 nan 0.000 0.455 64 L N 4.475 125.912 121.223 0.356 0.000 2.296 64 L HA 0.601 4.940 4.340 -0.001 0.000 0.286 64 L C -1.518 175.395 176.870 0.072 0.000 1.023 64 L CA -0.417 54.588 54.840 0.275 0.000 0.812 64 L CB 1.963 44.121 42.059 0.165 0.000 1.223 64 L HN 0.411 nan 8.230 nan 0.000 0.421 65 V N 5.376 125.250 119.914 -0.067 0.000 2.540 65 V HA 0.607 4.727 4.120 -0.001 0.000 0.302 65 V C -0.687 175.270 176.094 -0.229 0.000 1.035 65 V CA -0.572 61.530 62.300 -0.330 0.000 0.873 65 V CB 1.547 33.018 31.823 -0.586 0.000 0.992 65 V HN 0.956 nan 8.190 nan 0.000 0.428 66 H N 2.510 121.388 119.070 -0.320 0.000 2.930 66 H HA 0.904 5.460 4.556 -0.001 0.000 0.371 66 H C -1.089 174.096 175.328 -0.238 0.000 1.169 66 H CA -0.991 54.884 56.048 -0.288 0.000 1.157 66 H CB 2.299 31.920 29.762 -0.235 0.000 1.789 66 H HN 0.774 nan 8.280 nan 0.000 0.547 67 A N 2.537 125.211 122.820 -0.244 0.000 2.422 67 A HA 0.359 4.679 4.320 -0.001 0.000 0.302 67 A C -1.006 176.546 177.584 -0.053 0.000 1.041 67 A CA -0.887 51.036 52.037 -0.191 0.000 0.708 67 A CB 1.333 20.212 19.000 -0.202 0.000 1.257 67 A HN 0.705 nan 8.150 nan 0.000 0.414 68 D N 1.321 121.750 120.400 0.047 0.000 2.443 68 D HA 0.503 5.142 4.640 -0.001 0.000 0.239 68 D C -0.282 176.161 176.300 0.239 0.000 1.136 68 D CA 1.273 55.359 54.000 0.144 0.000 0.879 68 D CB 0.356 41.218 40.800 0.104 0.000 1.195 68 D HN 0.489 nan 8.370 nan 0.000 0.443 69 F N -1.867 118.034 119.950 -0.081 0.000 2.779 69 F HA 0.539 5.065 4.527 -0.001 0.000 0.316 69 F C -1.255 174.507 175.800 -0.062 0.000 1.164 69 F CA -1.278 56.672 58.000 -0.083 0.000 0.924 69 F CB 0.927 39.819 39.000 -0.180 0.000 1.348 69 F HN -0.008 nan 8.300 nan 0.000 0.467 70 T N 3.366 117.760 114.554 -0.268 0.000 3.009 70 T HA 0.435 4.784 4.350 -0.001 0.000 0.346 70 T C -2.934 171.587 174.700 -0.297 0.000 1.092 70 T CA -1.050 60.839 62.100 -0.351 0.000 1.080 70 T CB 1.107 69.913 68.868 -0.103 0.000 1.037 70 T HN 0.469 nan 8.240 nan 0.000 0.487 71 P HA 0.190 nan 4.420 nan 0.000 0.264 71 P C -0.393 176.977 177.300 0.117 0.000 1.193 71 P CA -0.139 62.923 63.100 -0.063 0.000 0.763 71 P CB 0.553 32.235 31.700 -0.030 0.000 0.810 72 S N 1.166 117.026 115.700 0.266 0.000 2.536 72 S HA 0.431 4.901 4.470 -0.001 0.000 0.298 72 S C -0.137 174.567 174.600 0.173 0.000 1.083 72 S CA -0.809 57.490 58.200 0.165 0.000 0.995 72 S CB 0.957 64.234 63.200 0.128 0.000 1.058 72 S HN 0.262 nan 8.310 nan 0.000 0.488 73 S N 1.478 117.241 115.700 0.106 0.000 2.546 73 S HA 0.476 4.945 4.470 -0.001 0.000 0.290 73 S C 1.425 176.067 174.600 0.070 0.000 1.262 73 S CA 0.678 58.927 58.200 0.081 0.000 1.083 73 S CB -0.045 63.183 63.200 0.048 0.000 0.859 73 S HN 1.732 nan 8.310 nan 0.000 0.495 74 G N 3.071 111.910 108.800 0.065 0.000 2.307 74 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.210 74 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.210 74 G C 0.183 175.097 174.900 0.023 0.000 1.005 74 G CA -0.080 45.042 45.100 0.037 0.000 0.634 74 G HN 0.709 nan 8.290 nan 0.000 0.496 75 S N 0.287 116.012 115.700 0.042 0.000 2.601 75 S HA 0.670 5.140 4.470 -0.001 0.000 0.271 75 S C -0.028 174.515 174.600 -0.095 0.000 1.305 75 S CA 0.459 58.612 58.200 -0.077 0.000 1.022 75 S CB 1.974 65.084 63.200 -0.150 0.000 0.940 75 S HN 0.541 nan 8.310 nan 0.000 0.525 76 T N 1.430 115.821 114.554 -0.271 0.000 2.876 76 T HA 0.653 5.003 4.350 -0.001 0.000 0.289 76 T C -1.822 172.701 174.700 -0.295 0.000 1.014 76 T CA -0.383 61.646 62.100 -0.118 0.000 0.986 76 T CB 0.373 69.217 68.868 -0.041 0.000 1.021 76 T HN 0.467 nan 8.240 nan 0.000 0.458 77 Y N 1.022 121.467 120.300 0.242 0.000 2.477 77 Y HA 0.754 5.304 4.550 -0.001 0.000 0.347 77 Y C 0.173 176.188 175.900 0.192 0.000 0.981 77 Y CA -0.852 57.365 58.100 0.195 0.000 1.033 77 Y CB 2.293 40.878 38.460 0.207 0.000 1.245 77 Y HN 0.861 nan 8.280 nan 0.000 0.455 78 A N 0.624 123.587 122.820 0.237 0.000 2.599 78 A HA 0.702 5.021 4.320 -0.001 0.000 0.290 78 A C -1.925 175.731 177.584 0.120 0.000 1.101 78 A CA -0.771 51.379 52.037 0.188 0.000 0.674 78 A CB 1.272 20.356 19.000 0.139 0.000 1.277 78 A HN 0.857 nan 8.150 nan 0.000 0.419 79 c N 1.096 119.786 118.600 0.149 0.000 2.340 79 c HA 0.765 5.334 4.570 -0.001 0.000 0.323 79 c C -0.203 173.992 174.090 0.175 0.000 1.260 79 c CA -0.602 55.790 56.329 0.106 0.000 1.464 79 c CB -0.126 42.420 42.510 0.060 0.000 2.156 79 c HN 0.899 nan 8.230 nan 0.000 0.476 80 K N 4.887 125.355 120.400 0.113 0.000 2.185 80 K HA 0.760 5.079 4.320 -0.001 0.000 0.269 80 K C -1.390 175.272 176.600 0.104 0.000 0.987 80 K CA -0.390 55.966 56.287 0.114 0.000 0.865 80 K CB 1.181 33.720 32.500 0.066 0.000 1.090 80 K HN 0.584 nan 8.250 nan 0.000 0.450 81 V N 4.302 124.294 119.914 0.131 0.000 2.525 81 V HA 0.295 4.415 4.120 -0.001 0.000 0.299 81 V C -1.008 175.127 176.094 0.069 0.000 1.034 81 V CA -0.805 61.547 62.300 0.087 0.000 0.863 81 V CB 1.690 33.574 31.823 0.101 0.000 0.999 81 V HN 0.873 nan 8.190 nan 0.000 0.423 82 E N 4.072 124.295 120.200 0.038 0.000 2.199 82 E HA 0.636 4.985 4.350 -0.001 0.000 0.269 82 E C -1.113 175.523 176.600 0.060 0.000 0.899 82 E CA -0.679 55.745 56.400 0.040 0.000 0.772 82 E CB 2.550 32.260 29.700 0.017 0.000 1.155 82 E HN 0.738 nan 8.360 nan 0.000 0.408 83 H N 1.565 120.604 119.070 -0.050 0.000 3.068 83 H HA 0.001 4.557 4.556 -0.001 0.000 0.342 83 H C 0.034 175.349 175.328 -0.021 0.000 1.284 83 H CA -0.324 55.686 56.048 -0.063 0.000 1.181 83 H CB 1.822 31.520 29.762 -0.107 0.000 1.898 83 H HN 0.696 nan 8.280 nan 0.000 0.540 84 E N 0.684 120.591 120.200 -0.488 0.000 2.265 84 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 84 E C 1.300 177.874 176.600 -0.045 0.000 0.996 84 E CA 2.116 58.370 56.400 -0.243 0.000 0.832 84 E CB -0.224 29.304 29.700 -0.286 0.000 0.756 84 E HN 0.621 nan 8.360 nan 0.000 0.491 85 T N -1.006 113.636 114.554 0.147 0.000 3.051 85 T HA 0.010 4.359 4.350 -0.001 0.000 0.269 85 T C 0.682 175.461 174.700 0.133 0.000 1.127 85 T CA 0.384 62.607 62.100 0.205 0.000 1.107 85 T CB -0.343 68.713 68.868 0.313 0.000 0.898 85 T HN 0.103 nan 8.240 nan 0.000 0.517 86 L N 1.653 122.946 121.223 0.118 0.000 2.280 86 L HA 0.429 4.769 4.340 -0.001 0.000 0.287 86 L C 1.223 178.118 176.870 0.042 0.000 1.023 86 L CA -1.134 53.753 54.840 0.079 0.000 0.819 86 L CB 1.478 43.590 42.059 0.088 0.000 1.212 86 L HN -0.125 nan 8.230 nan 0.000 0.420 87 K N 2.279 122.697 120.400 0.031 0.000 2.173 87 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 87 K C 0.378 176.984 176.600 0.010 0.000 1.046 87 K CA 1.368 57.665 56.287 0.016 0.000 0.929 87 K CB -0.101 32.407 32.500 0.012 0.000 0.720 87 K HN 0.812 nan 8.250 nan 0.000 0.453 88 E N -0.162 120.044 120.200 0.011 0.000 2.413 88 E HA 0.357 4.706 4.350 -0.001 0.000 0.277 88 E C -3.083 173.523 176.600 0.011 0.000 0.958 88 E CA -2.478 53.925 56.400 0.006 0.000 0.779 88 E CB 1.780 31.478 29.700 -0.002 0.000 1.278 88 E HN -0.296 nan 8.360 nan 0.000 0.456 89 P HA -0.021 nan 4.420 nan 0.000 0.265 89 P C -0.987 176.315 177.300 0.002 0.000 1.187 89 P CA 0.107 63.219 63.100 0.019 0.000 0.766 89 P CB 0.396 32.105 31.700 0.016 0.000 0.820 90 Q N 1.378 121.187 119.800 0.015 0.000 2.293 90 Q HA 0.412 4.751 4.340 -0.001 0.000 0.261 90 Q C -0.749 175.192 176.000 -0.098 0.000 0.960 90 Q CA -0.785 54.963 55.803 -0.093 0.000 0.882 90 Q CB 2.079 30.735 28.738 -0.137 0.000 1.275 90 Q HN 0.170 nan 8.270 nan 0.000 0.445 91 V N 3.603 123.408 119.914 -0.181 0.000 2.370 91 V HA 0.295 4.414 4.120 -0.001 0.000 0.279 91 V C -1.007 174.965 176.094 -0.203 0.000 1.029 91 V CA -0.598 61.651 62.300 -0.084 0.000 0.870 91 V CB 0.499 32.304 31.823 -0.030 0.000 0.984 91 V HN 0.580 nan 8.190 nan 0.000 0.451 92 Y N 4.622 124.958 120.300 0.060 0.000 2.402 92 Y HA 0.449 4.999 4.550 -0.001 0.000 0.332 92 Y C 0.653 176.625 175.900 0.119 0.000 0.960 92 Y CA -1.138 57.014 58.100 0.086 0.000 1.228 92 Y CB 1.090 39.605 38.460 0.091 0.000 1.120 92 Y HN 0.446 nan 8.280 nan 0.000 0.491 93 K N 1.617 122.141 120.400 0.206 0.000 2.382 93 K HA -0.046 4.274 4.320 -0.001 0.000 0.275 93 K C -0.389 176.402 176.600 0.319 0.000 1.009 93 K CA -0.430 55.990 56.287 0.222 0.000 0.970 93 K CB 0.611 33.196 32.500 0.140 0.000 0.934 93 K HN 0.711 nan 8.250 nan 0.000 0.479 94 W N 4.189 125.582 121.300 0.155 0.000 2.381 94 W HA -0.025 4.635 4.660 -0.001 0.000 0.321 94 W C -0.040 176.561 176.519 0.136 0.000 1.407 94 W CA -0.230 57.210 57.345 0.157 0.000 1.274 94 W CB 0.161 29.711 29.460 0.150 0.000 1.310 94 W HN 0.456 nan 8.180 nan 0.000 0.551 95 D N 8.786 129.076 120.400 -0.184 0.000 2.352 95 D HA 0.112 4.751 4.640 -0.001 0.000 0.245 95 D C -1.507 174.150 176.300 -1.070 0.000 1.224 95 D CA -1.957 51.746 54.000 -0.494 0.000 0.879 95 D CB 1.481 42.078 40.800 -0.339 0.000 1.057 95 D HN 0.203 nan 8.370 nan 0.000 0.491 96 P HA -0.086 nan 4.420 nan 0.000 0.231 96 P C 0.639 177.527 177.300 -0.687 0.000 1.154 96 P CA 0.770 62.924 63.100 -1.575 0.000 0.762 96 P CB 0.281 31.453 31.700 -0.880 0.000 0.790 97 E N -2.100 117.744 120.200 -0.593 0.000 2.447 97 E HA 0.054 4.403 4.350 -0.001 0.000 0.195 97 E C 0.207 176.738 176.600 -0.115 0.000 1.028 97 E CA 0.155 56.324 56.400 -0.385 0.000 0.876 97 E CB 0.124 29.500 29.700 -0.540 0.000 0.885 97 E HN 0.181 nan 8.360 nan 0.000 0.500 98 F N 0.000 119.989 119.950 0.064 0.000 2.286 98 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 98 F CA 0.000 58.144 58.000 0.240 0.000 1.383 98 F CB 0.000 39.120 39.000 0.200 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574