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 1jml_1_A DATA FIRST_RESID -7 DATA SEQUENCE MHHHHHHGME EVTIKANLIF ANGSTQTAEF KGTFEKATSE AYAYADTLKK DATA SEQUENCE DNGEWTVDVV PKAYTLNIKF AG 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 -7 M HA 0.000 nan 4.480 nan 0.000 0.000 -7 M C 0.000 176.308 176.300 0.013 0.000 0.000 -7 M CA 0.000 55.335 55.300 0.059 0.000 0.000 -7 M CB 0.000 32.677 32.600 0.128 0.000 0.000 -6 H N 0.640 119.783 119.070 0.122 0.000 2.818 -6 H HA 0.428 4.983 4.556 -0.001 0.000 0.269 -6 H C -0.763 174.675 175.328 0.182 0.000 1.277 -6 H CA -0.073 56.060 56.048 0.143 0.000 1.290 -6 H CB -0.488 29.360 29.762 0.142 0.000 1.479 -6 H HN 0.343 nan 8.280 nan 0.000 0.507 -5 H N 1.490 120.641 119.070 0.135 0.000 2.489 -5 H HA 0.223 4.780 4.556 0.001 0.000 0.322 -5 H C -0.724 174.656 175.328 0.087 0.000 1.091 -5 H CA -0.947 55.168 56.048 0.111 0.000 1.291 -5 H CB 0.381 30.185 29.762 0.069 0.000 1.436 -5 H HN 0.636 nan 8.280 nan 0.000 0.480 -4 H N 3.433 122.164 119.070 -0.565 0.000 2.519 -4 H HA 0.200 4.757 4.556 0.001 0.000 0.316 -4 H C -1.138 173.731 175.328 -0.765 0.000 1.065 -4 H CA -0.639 55.039 56.048 -0.616 0.000 1.264 -4 H CB 0.021 29.416 29.762 -0.613 0.000 1.413 -4 H HN 0.761 nan 8.280 nan 0.000 0.465 -3 H N 4.094 122.524 119.070 -1.066 0.000 2.685 -3 H HA 0.172 4.726 4.556 -0.004 0.000 0.286 -3 H C -0.527 174.251 175.328 -0.918 0.000 1.102 -3 H CA -0.651 54.941 56.048 -0.759 0.000 1.254 -3 H CB -0.273 29.309 29.762 -0.300 0.000 1.397 -3 H HN 0.771 nan 8.280 nan 0.000 0.473 -2 H N 4.054 122.480 119.070 -1.074 0.000 2.897 -2 H HA 0.105 4.660 4.556 -0.002 0.000 0.347 -2 H C -0.428 174.567 175.328 -0.555 0.000 1.068 -2 H CA 0.656 56.335 56.048 -0.615 0.000 1.426 -2 H CB 0.190 29.782 29.762 -0.283 0.000 1.410 -2 H HN 0.688 nan 8.280 nan 0.000 0.597 -1 H N 2.261 120.915 119.070 -0.694 0.000 2.690 -1 H HA 0.295 4.852 4.556 0.001 0.000 0.368 -1 H C 0.320 175.318 175.328 -0.550 0.000 1.150 -1 H CA -0.476 55.327 56.048 -0.408 0.000 1.174 -1 H CB 1.624 31.281 29.762 -0.174 0.000 1.684 -1 H HN 0.904 nan 8.280 nan 0.000 0.538 0 G N 1.293 110.027 108.800 -0.111 0.000 2.527 0 G HA2 0.227 4.186 3.960 -0.001 0.000 0.248 0 G HA3 0.227 4.186 3.960 -0.001 0.000 0.248 0 G C 0.666 175.559 174.900 -0.011 0.000 1.231 0 G CA -0.390 44.688 45.100 -0.036 0.000 0.838 0 G HN 0.723 nan 8.290 nan 0.000 0.570 1 M N -0.567 119.047 119.600 0.023 0.000 2.576 1 M HA -0.151 4.328 4.480 -0.001 0.000 0.200 1 M C 0.624 176.936 176.300 0.020 0.000 0.487 1 M CA 1.127 56.444 55.300 0.029 0.000 0.553 1 M CB -2.369 30.244 32.600 0.022 0.000 2.042 1 M HN 0.928 nan 8.290 nan 0.000 0.758 2 E N 0.335 120.545 120.200 0.017 0.000 2.313 2 E HA 0.603 4.953 4.350 -0.001 0.000 0.276 2 E C 0.195 176.833 176.600 0.062 0.000 1.031 2 E CA 0.333 56.756 56.400 0.037 0.000 0.857 2 E CB 0.955 30.691 29.700 0.060 0.000 1.040 2 E HN 0.400 nan 8.360 nan 0.000 0.408 3 E N 2.679 122.907 120.200 0.047 0.000 2.244 3 E HA 0.489 4.839 4.350 -0.001 0.000 0.260 3 E C -0.822 175.802 176.600 0.040 0.000 0.884 3 E CA -0.465 55.960 56.400 0.042 0.000 0.777 3 E CB 1.602 31.317 29.700 0.024 0.000 1.197 3 E HN 0.784 nan 8.360 nan 0.000 0.416 4 V N -1.279 118.665 119.914 0.050 0.000 3.102 4 V HA 0.976 5.095 4.120 -0.001 0.000 0.312 4 V C 0.075 176.186 176.094 0.028 0.000 1.135 4 V CA -0.167 62.160 62.300 0.046 0.000 1.022 4 V CB 1.862 33.742 31.823 0.094 0.000 1.056 4 V HN 1.071 nan 8.190 nan 0.000 0.436 5 T N 1.327 115.891 114.554 0.017 0.000 2.807 5 T HA 0.767 5.117 4.350 -0.001 0.000 0.279 5 T C -0.658 174.050 174.700 0.013 0.000 0.993 5 T CA -0.572 61.531 62.100 0.005 0.000 0.970 5 T CB 1.332 70.193 68.868 -0.012 0.000 0.950 5 T HN 0.732 nan 8.240 nan 0.000 0.441 6 I N 3.318 123.900 120.570 0.021 0.000 2.406 6 I HA 0.401 4.571 4.170 -0.001 0.000 0.290 6 I C -0.287 175.853 176.117 0.038 0.000 0.999 6 I CA -1.031 60.290 61.300 0.035 0.000 1.124 6 I CB 1.960 39.977 38.000 0.029 0.000 1.289 6 I HN 0.602 nan 8.210 nan 0.000 0.441 7 K N 5.539 125.952 120.400 0.023 0.000 2.316 7 K HA 0.623 4.943 4.320 -0.001 0.000 0.267 7 K C -0.342 176.280 176.600 0.036 0.000 1.025 7 K CA -0.454 55.834 56.287 0.001 0.000 0.896 7 K CB 2.046 34.540 32.500 -0.010 0.000 1.124 7 K HN 0.653 nan 8.250 nan 0.000 0.451 8 A N 3.532 126.393 122.820 0.068 0.000 2.274 8 A HA 0.400 4.720 4.320 -0.001 0.000 0.309 8 A C -0.350 177.256 177.584 0.036 0.000 1.226 8 A CA -0.615 51.475 52.037 0.088 0.000 0.853 8 A CB 0.054 19.184 19.000 0.217 0.000 1.146 8 A HN 0.650 nan 8.150 nan 0.000 0.518 9 N N 1.475 120.178 118.700 0.004 0.000 2.476 9 N HA 0.524 5.264 4.740 -0.001 0.000 0.257 9 N C -1.386 174.070 175.510 -0.090 0.000 0.970 9 N CA -0.226 52.806 53.050 -0.030 0.000 0.938 9 N CB 0.908 39.382 38.487 -0.022 0.000 1.144 9 N HN 0.498 nan 8.380 nan 0.000 0.500 10 L N 4.136 125.269 121.223 -0.150 0.000 2.257 10 L HA 0.496 4.836 4.340 -0.001 0.000 0.290 10 L C -0.361 176.177 176.870 -0.553 0.000 1.044 10 L CA -0.117 54.505 54.840 -0.364 0.000 0.810 10 L CB 0.733 42.558 42.059 -0.390 0.000 1.193 10 L HN 0.461 nan 8.230 nan 0.000 0.425 11 I N 3.727 123.999 120.570 -0.497 0.000 2.355 11 I HA 0.362 4.532 4.170 -0.001 0.000 0.288 11 I C -0.405 175.457 176.117 -0.426 0.000 0.999 11 I CA -0.396 60.681 61.300 -0.372 0.000 1.163 11 I CB 0.785 38.697 38.000 -0.146 0.000 1.316 11 I HN 0.281 nan 8.210 nan 0.000 0.454 12 F N 3.168 123.129 119.950 0.018 0.000 2.380 12 F HA 0.453 4.980 4.527 -0.000 0.000 0.321 12 F C 1.567 177.380 175.800 0.021 0.000 1.103 12 F CA -0.415 57.596 58.000 0.018 0.000 1.067 12 F CB 0.889 39.895 39.000 0.010 0.000 1.265 12 F HN 0.506 nan 8.300 nan 0.000 0.517 13 A N 1.134 124.097 122.820 0.239 0.000 1.948 13 A HA -0.262 4.058 4.320 -0.001 0.000 0.220 13 A C 1.657 179.305 177.584 0.107 0.000 1.177 13 A CA 2.062 54.178 52.037 0.132 0.000 0.636 13 A CB -1.432 17.631 19.000 0.105 0.000 0.815 13 A HN 0.899 nan 8.150 nan 0.000 0.449 14 N N -1.895 116.877 118.700 0.121 0.000 2.515 14 N HA 0.276 5.015 4.740 -0.001 0.000 0.191 14 N C 1.030 176.591 175.510 0.086 0.000 1.182 14 N CA 0.812 53.912 53.050 0.083 0.000 0.879 14 N CB 0.025 38.547 38.487 0.058 0.000 0.984 14 N HN 0.606 nan 8.380 nan 0.000 0.453 15 G N 0.609 109.473 108.800 0.107 0.000 2.217 15 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.246 15 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.246 15 G C 0.241 175.203 174.900 0.103 0.000 0.990 15 G CA 0.321 45.472 45.100 0.083 0.000 0.627 15 G HN 0.702 nan 8.290 nan 0.000 0.522 16 S N 0.241 116.037 115.700 0.160 0.000 2.593 16 S HA 0.700 5.169 4.470 -0.001 0.000 0.269 16 S C 0.285 175.039 174.600 0.257 0.000 1.334 16 S CA 1.030 59.343 58.200 0.189 0.000 1.015 16 S CB 1.837 65.151 63.200 0.190 0.000 0.912 16 S HN 1.858 nan 8.310 nan 0.000 0.541 17 T N -1.410 113.262 114.554 0.196 0.000 2.865 17 T HA 0.660 5.010 4.350 -0.001 0.000 0.294 17 T C -1.216 173.580 174.700 0.160 0.000 1.119 17 T CA -0.851 61.309 62.100 0.101 0.000 1.007 17 T CB 1.764 70.639 68.868 0.011 0.000 1.225 17 T HN 0.867 nan 8.240 nan 0.000 0.515 18 Q N 0.313 120.162 119.800 0.082 0.000 2.353 18 Q HA 0.579 4.919 4.340 -0.001 0.000 0.275 18 Q C -1.560 174.473 176.000 0.055 0.000 1.029 18 Q CA -0.767 55.113 55.803 0.129 0.000 0.848 18 Q CB 2.366 31.271 28.738 0.278 0.000 1.390 18 Q HN 1.077 nan 8.270 nan 0.000 0.401 19 T N -0.530 114.049 114.554 0.042 0.000 2.907 19 T HA 0.981 5.330 4.350 -0.001 0.000 0.292 19 T C -0.837 173.841 174.700 -0.037 0.000 1.043 19 T CA -0.419 61.683 62.100 0.004 0.000 1.003 19 T CB 1.881 70.738 68.868 -0.018 0.000 1.084 19 T HN 0.696 nan 8.240 nan 0.000 0.483 20 A N 1.454 124.217 122.820 -0.094 0.000 2.606 20 A HA 0.777 5.097 4.320 -0.001 0.000 0.293 20 A C -1.143 176.183 177.584 -0.429 0.000 1.082 20 A CA -0.958 50.897 52.037 -0.304 0.000 0.685 20 A CB 1.534 20.299 19.000 -0.392 0.000 1.284 20 A HN 0.854 nan 8.150 nan 0.000 0.408 21 E N 0.019 119.820 120.200 -0.664 0.000 2.212 21 E HA 0.665 5.015 4.350 -0.001 0.000 0.268 21 E C -1.825 174.231 176.600 -0.906 0.000 0.902 21 E CA -0.232 55.839 56.400 -0.548 0.000 0.779 21 E CB 1.978 31.496 29.700 -0.303 0.000 1.172 21 E HN 0.434 nan 8.360 nan 0.000 0.409 22 F N 0.989 120.866 119.950 -0.121 0.000 2.588 22 F HA 0.472 4.999 4.527 -0.000 0.000 0.310 22 F C 0.247 175.981 175.800 -0.110 0.000 1.082 22 F CA -0.846 57.074 58.000 -0.133 0.000 0.929 22 F CB 1.813 40.709 39.000 -0.174 0.000 1.254 22 F HN -0.007 nan 8.300 nan 0.000 0.455 23 K N 0.994 121.440 120.400 0.078 0.000 2.435 23 K HA 0.839 5.159 4.320 -0.001 0.000 0.251 23 K C -0.190 176.421 176.600 0.019 0.000 0.954 23 K CA -0.723 55.579 56.287 0.025 0.000 0.820 23 K CB 2.695 35.193 32.500 -0.003 0.000 1.292 23 K HN 0.886 nan 8.250 nan 0.000 0.436 24 G N 0.222 109.031 108.800 0.015 0.000 2.260 24 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.250 24 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.250 24 G C -0.585 174.338 174.900 0.038 0.000 1.340 24 G CA -0.365 44.746 45.100 0.019 0.000 1.056 24 G HN 0.617 nan 8.290 nan 0.000 0.471 25 T N -1.300 113.286 114.554 0.054 0.000 2.813 25 T HA 0.445 4.795 4.350 -0.001 0.000 0.297 25 T C 1.277 176.024 174.700 0.078 0.000 1.036 25 T CA 0.781 62.953 62.100 0.119 0.000 1.044 25 T CB 1.027 70.001 68.868 0.177 0.000 0.993 25 T HN 1.253 nan 8.240 nan 0.000 0.535 26 F N 1.334 121.250 119.950 -0.056 0.000 2.134 26 F HA -0.007 4.520 4.527 0.000 0.000 0.299 26 F C 2.244 177.911 175.800 -0.222 0.000 1.097 26 F CA 1.662 59.525 58.000 -0.228 0.000 1.264 26 F CB -0.464 38.163 39.000 -0.622 0.000 1.001 26 F HN 0.692 nan 8.300 nan 0.000 0.479 27 E N 0.433 120.613 120.200 -0.035 0.000 2.077 27 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 27 E C 2.202 178.688 176.600 -0.191 0.000 0.989 27 E CA 1.426 57.763 56.400 -0.105 0.000 0.800 27 E CB -0.331 29.375 29.700 0.010 0.000 0.746 27 E HN 0.206 nan 8.360 nan 0.000 0.452 28 K N 0.627 120.951 120.400 -0.126 0.000 2.007 28 K HA -0.013 4.307 4.320 -0.001 0.000 0.206 28 K C 2.073 178.542 176.600 -0.219 0.000 1.047 28 K CA 1.320 57.528 56.287 -0.131 0.000 0.937 28 K CB -0.261 32.205 32.500 -0.056 0.000 0.718 28 K HN 0.130 nan 8.250 nan 0.000 0.438 29 A N 1.031 123.715 122.820 -0.227 0.000 1.908 29 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 29 A C 2.253 179.526 177.584 -0.519 0.000 1.181 29 A CA 2.839 54.720 52.037 -0.259 0.000 0.627 29 A CB -1.224 nan 19.000 nan 0.000 0.818 29 A HN 0.670 nan 8.150 nan 0.000 0.445 30 T N -1.708 112.415 114.554 -0.717 0.000 2.904 30 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 30 T C 2.055 176.099 174.700 -1.093 0.000 1.059 30 T CA 1.830 63.294 62.100 -1.060 0.000 1.137 30 T CB -0.812 67.304 68.868 -1.253 0.000 0.879 30 T HN 0.715 nan 8.240 nan 0.000 0.467 31 S N 1.806 117.136 115.700 -0.618 0.000 2.402 31 S HA -0.107 4.363 4.470 -0.001 0.000 0.229 31 S C 1.971 176.357 174.600 -0.356 0.000 1.021 31 S CA 0.948 58.938 58.200 -0.349 0.000 0.974 31 S CB -0.541 62.558 63.200 -0.168 0.000 0.800 31 S HN 0.686 nan 8.310 nan 0.000 0.484 32 E N 1.681 121.602 120.200 -0.465 0.000 2.072 32 E HA 0.027 4.377 4.350 -0.001 0.000 0.190 32 E C 2.471 178.586 176.600 -0.810 0.000 0.982 32 E CA 0.907 57.011 56.400 -0.494 0.000 0.803 32 E CB -0.404 29.039 29.700 -0.429 0.000 0.755 32 E HN 0.710 nan 8.360 nan 0.000 0.453 33 A N 0.912 122.998 122.820 -1.223 0.000 1.902 33 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 33 A C 1.799 179.108 177.584 -0.458 0.000 1.181 33 A CA 1.251 52.604 52.037 -1.140 0.000 0.623 33 A CB -0.653 17.793 19.000 -0.924 0.000 0.818 33 A HN 0.228 nan 8.150 nan 0.000 0.443 34 Y N -0.274 119.793 120.300 -0.389 0.000 2.314 34 Y HA 0.060 4.609 4.550 -0.001 0.000 0.293 34 Y C 2.887 178.715 175.900 -0.119 0.000 1.129 34 Y CA 0.010 57.948 58.100 -0.270 0.000 1.201 34 Y CB -1.245 37.230 38.460 0.025 0.000 0.999 34 Y HN 0.326 nan 8.280 nan 0.000 0.541 35 A N -0.609 122.233 122.820 0.036 0.000 1.933 35 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 35 A C 2.119 179.742 177.584 0.066 0.000 1.175 35 A CA 1.529 53.601 52.037 0.058 0.000 0.628 35 A CB -1.267 17.741 19.000 0.013 0.000 0.814 35 A HN 0.473 nan 8.150 nan 0.000 0.444 36 Y N 0.710 120.935 120.300 -0.124 0.000 2.163 36 Y HA -0.060 4.490 4.550 -0.001 0.000 0.288 36 Y C 2.652 178.500 175.900 -0.086 0.000 1.136 36 Y CA 0.982 59.040 58.100 -0.071 0.000 1.147 36 Y CB -0.741 37.696 38.460 -0.039 0.000 0.987 36 Y HN 0.299 nan 8.280 nan 0.000 0.509 37 A N -0.013 122.617 122.820 -0.317 0.000 1.933 37 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 37 A C 1.952 179.385 177.584 -0.252 0.000 1.175 37 A CA 1.978 53.665 52.037 -0.583 0.000 0.628 37 A CB -0.844 17.361 19.000 -1.325 0.000 0.814 37 A HN 0.498 nan 8.150 nan 0.000 0.444 38 D N -0.485 119.935 120.400 0.034 0.000 2.218 38 D HA -0.113 4.526 4.640 -0.001 0.000 0.204 38 D C 2.209 178.559 176.300 0.084 0.000 0.976 38 D CA 1.866 56.002 54.000 0.226 0.000 0.853 38 D CB -0.428 40.510 40.800 0.231 0.000 0.939 38 D HN 0.645 nan 8.370 nan 0.000 0.481 39 T N -1.929 112.617 114.554 -0.013 0.000 3.072 39 T HA 0.000 4.350 4.350 -0.001 0.000 0.266 39 T C 1.880 176.546 174.700 -0.057 0.000 1.127 39 T CA 0.404 62.490 62.100 -0.025 0.000 1.107 39 T CB -0.183 68.673 68.868 -0.020 0.000 0.910 39 T HN 0.138 nan 8.240 nan 0.000 0.513 40 L N -0.668 120.500 121.223 -0.091 0.000 2.585 40 L HA 0.345 4.685 4.340 -0.001 0.000 0.226 40 L C 2.567 179.467 176.870 0.050 0.000 1.113 40 L CA 0.012 54.822 54.840 -0.049 0.000 0.876 40 L CB -0.142 41.880 42.059 -0.062 0.000 1.072 40 L HN 0.151 nan 8.230 nan 0.000 0.468 41 K N 1.222 121.682 120.400 0.100 0.000 2.103 41 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 41 K C 2.585 179.229 176.600 0.073 0.000 1.048 41 K CA 1.858 58.229 56.287 0.141 0.000 0.930 41 K CB -0.169 32.430 32.500 0.165 0.000 0.716 41 K HN 0.300 nan 8.250 nan 0.000 0.444 42 K N 1.650 122.075 120.400 0.043 0.000 2.044 42 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 42 K C 1.562 178.169 176.600 0.011 0.000 1.049 42 K CA 2.260 58.560 56.287 0.021 0.000 0.927 42 K CB -0.651 nan 32.500 nan 0.000 0.713 42 K HN 0.226 nan 8.250 nan 0.000 0.443 43 D N -0.817 119.582 120.400 -0.001 0.000 2.366 43 D HA 0.009 4.649 4.640 -0.001 0.000 0.205 43 D C 0.651 176.944 176.300 -0.012 0.000 1.022 43 D CA 0.216 54.203 54.000 -0.021 0.000 0.868 43 D CB 0.411 41.177 40.800 -0.057 0.000 0.953 43 D HN 0.440 nan 8.370 nan 0.000 0.514 44 N N 0.228 118.947 118.700 0.032 0.000 2.171 44 N HA 0.193 4.933 4.740 -0.001 0.000 0.212 44 N C 1.055 176.643 175.510 0.130 0.000 1.184 44 N CA 0.385 53.491 53.050 0.093 0.000 0.888 44 N CB 2.529 41.133 38.487 0.195 0.000 1.038 44 N HN 0.111 nan 8.380 nan 0.000 0.517 45 G N 1.399 110.260 108.800 0.102 0.000 2.685 45 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.387 45 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.387 45 G C -0.849 174.122 174.900 0.119 0.000 1.324 45 G CA -0.748 44.405 45.100 0.088 0.000 0.878 45 G HN 0.139 nan 8.290 nan 0.000 0.527 46 E N 0.326 120.557 120.200 0.052 0.000 2.383 46 E HA 0.332 4.681 4.350 -0.001 0.000 0.264 46 E C 0.329 176.962 176.600 0.055 0.000 1.050 46 E CA 0.430 56.816 56.400 -0.022 0.000 0.896 46 E CB 0.728 30.363 29.700 -0.107 0.000 0.982 46 E HN 0.565 nan 8.360 nan 0.000 0.424 47 W N 0.835 122.108 121.300 -0.045 0.000 2.799 47 W HA 0.539 5.199 4.660 -0.001 0.000 0.349 47 W C -0.752 175.715 176.519 -0.086 0.000 1.100 47 W CA -0.981 56.328 57.345 -0.059 0.000 1.174 47 W CB 0.649 30.070 29.460 -0.064 0.000 1.427 47 W HN 0.415 nan 8.180 nan 0.000 0.547 48 T N -0.755 113.946 114.554 0.244 0.000 2.916 48 T HA 0.650 5.000 4.350 -0.001 0.000 0.292 48 T C -1.187 173.664 174.700 0.252 0.000 1.055 48 T CA -0.770 61.396 62.100 0.109 0.000 1.009 48 T CB 2.098 70.973 68.868 0.012 0.000 1.118 48 T HN 0.674 nan 8.240 nan 0.000 0.497 49 V N 0.460 120.471 119.914 0.160 0.000 2.876 49 V HA 0.724 4.843 4.120 -0.001 0.000 0.312 49 V C -1.880 174.239 176.094 0.042 0.000 1.085 49 V CA -0.705 61.680 62.300 0.142 0.000 0.945 49 V CB 2.167 34.117 31.823 0.211 0.000 1.017 49 V HN 1.143 nan 8.190 nan 0.000 0.428 50 D N 3.414 123.841 120.400 0.045 0.000 2.502 50 D HA 0.509 5.148 4.640 -0.001 0.000 0.249 50 D C -1.079 175.261 176.300 0.068 0.000 1.092 50 D CA -0.113 53.889 54.000 0.002 0.000 0.839 50 D CB 2.168 42.993 40.800 0.040 0.000 1.264 50 D HN 0.382 nan 8.370 nan 0.000 0.511 51 V N 4.090 124.052 119.914 0.080 0.000 2.364 51 V HA 0.398 4.517 4.120 -0.001 0.000 0.272 51 V C -0.071 176.165 176.094 0.236 0.000 1.036 51 V CA -0.656 61.762 62.300 0.198 0.000 0.880 51 V CB 1.431 33.430 31.823 0.294 0.000 0.991 51 V HN 0.419 nan 8.190 nan 0.000 0.460 52 V N 7.471 127.490 119.914 0.176 0.000 2.349 52 V HA 0.392 4.511 4.120 -0.001 0.000 0.284 52 V C -1.883 174.275 176.094 0.106 0.000 1.014 52 V CA -1.404 60.987 62.300 0.152 0.000 0.826 52 V CB 1.633 33.527 31.823 0.119 0.000 1.009 52 V HN 0.787 nan 8.190 nan 0.000 0.431 53 P HA 0.376 nan 4.420 nan 0.000 0.271 53 P C -0.190 177.097 177.300 -0.022 0.000 1.218 53 P CA -0.315 62.763 63.100 -0.036 0.000 0.780 53 P CB 1.579 33.198 31.700 -0.136 0.000 0.901 54 K N -0.079 120.267 120.400 -0.089 0.000 2.474 54 K HA 0.427 4.747 4.320 -0.001 0.000 0.204 54 K C 0.469 177.064 176.600 -0.008 0.000 1.220 54 K CA 0.160 56.442 56.287 -0.009 0.000 0.966 54 K CB 0.996 33.498 32.500 0.003 0.000 1.049 54 K HN 0.605 nan 8.250 nan 0.000 0.554 55 A N 0.606 123.340 122.820 -0.143 0.000 2.549 55 A HA 0.750 5.070 4.320 -0.001 0.000 0.297 55 A C -1.705 175.759 177.584 -0.199 0.000 1.061 55 A CA -0.559 51.451 52.037 -0.045 0.000 0.690 55 A CB 1.073 20.063 19.000 -0.017 0.000 1.287 55 A HN 0.049 nan 8.150 nan 0.000 0.402 56 Y N -0.555 119.752 120.300 0.011 0.000 2.588 56 Y HA 0.688 5.237 4.550 -0.002 0.000 0.343 56 Y C 0.330 176.223 175.900 -0.010 0.000 1.065 56 Y CA -0.633 57.467 58.100 -0.000 0.000 1.038 56 Y CB 2.515 40.973 38.460 -0.003 0.000 1.297 56 Y HN 0.554 nan 8.280 nan 0.000 0.467 57 T N 3.446 118.093 114.554 0.154 0.000 2.807 57 T HA 0.613 4.962 4.350 -0.001 0.000 0.279 57 T C -0.866 173.865 174.700 0.051 0.000 0.993 57 T CA -0.655 61.487 62.100 0.069 0.000 0.970 57 T CB 0.462 69.341 68.868 0.018 0.000 0.950 57 T HN 0.327 nan 8.240 nan 0.000 0.441 58 L N 3.960 125.199 121.223 0.027 0.000 2.305 58 L HA 0.475 4.814 4.340 -0.001 0.000 0.284 58 L C 0.008 176.874 176.870 -0.006 0.000 1.013 58 L CA -0.736 54.102 54.840 -0.003 0.000 0.819 58 L CB 1.159 43.208 42.059 -0.017 0.000 1.227 58 L HN 0.616 nan 8.230 nan 0.000 0.417 59 N N 4.807 123.494 118.700 -0.021 0.000 2.462 59 N HA 0.457 5.197 4.740 -0.001 0.000 0.242 59 N C -0.868 174.627 175.510 -0.026 0.000 1.010 59 N CA -0.332 52.710 53.050 -0.014 0.000 0.939 59 N CB 1.300 39.773 38.487 -0.022 0.000 1.127 59 N HN 0.442 nan 8.380 nan 0.000 0.509 60 I N 2.337 122.899 120.570 -0.012 0.000 2.328 60 I HA 0.218 4.388 4.170 -0.001 0.000 0.287 60 I C -0.109 175.983 176.117 -0.042 0.000 1.012 60 I CA -0.756 60.503 61.300 -0.069 0.000 1.195 60 I CB 1.027 38.994 38.000 -0.056 0.000 1.350 60 I HN 0.256 nan 8.210 nan 0.000 0.464 61 K N 6.996 127.330 120.400 -0.111 0.000 2.235 61 K HA 0.512 4.832 4.320 -0.001 0.000 0.266 61 K C -1.360 175.164 176.600 -0.127 0.000 0.980 61 K CA -0.262 56.012 56.287 -0.022 0.000 0.849 61 K CB 0.655 33.151 32.500 -0.007 0.000 1.098 61 K HN 0.175 nan 8.250 nan 0.000 0.445 62 F N 2.568 122.515 119.950 -0.004 0.000 2.404 62 F HA 0.412 4.940 4.527 0.001 0.000 0.339 62 F C 1.264 177.063 175.800 -0.003 0.000 1.105 62 F CA -0.348 57.650 58.000 -0.004 0.000 1.087 62 F CB 1.832 40.830 39.000 -0.004 0.000 1.143 62 F HN 0.755 nan 8.300 nan 0.000 0.491 63 A N 2.539 125.442 122.820 0.138 0.000 2.072 63 A HA 0.477 4.797 4.320 -0.001 0.000 0.216 63 A C 1.273 178.909 177.584 0.086 0.000 1.156 63 A CA 0.774 52.861 52.037 0.082 0.000 0.701 63 A CB -1.024 17.999 19.000 0.038 0.000 0.816 63 A HN 1.325 nan 8.150 nan 0.000 0.458 64 G N 0.000 108.869 108.800 0.115 0.000 5.446 64 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 64 G CA 0.000 45.145 45.100 0.075 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925