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 3llb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYIKPLPSGD FIVKALTPVD AFNDFFGSEF SDEEFDTVGG LVMSAFGHLP DATA SEQUENCE KRNEVVELGE FRFRVLNADS RRVHLLRLSP L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.560 174.600 -0.067 0.000 1.055 1 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 1 S CB 0.000 63.007 63.200 -0.321 0.000 0.593 2 Y N 3.107 123.453 120.300 0.077 0.000 2.286 2 Y HA 0.409 4.978 4.550 0.032 0.000 0.293 2 Y C 1.183 177.077 175.900 -0.009 0.000 1.124 2 Y CA 0.352 58.498 58.100 0.076 0.000 1.178 2 Y CB -0.001 38.574 38.460 0.191 0.000 1.010 2 Y HN 0.423 nan 8.280 nan 0.000 0.536 3 I N -1.987 118.587 120.570 0.007 0.000 2.740 3 I HA 0.528 4.715 4.170 0.028 0.000 0.303 3 I C -0.721 175.414 176.117 0.030 0.000 1.044 3 I CA -1.226 60.049 61.300 -0.041 0.000 1.064 3 I CB 2.605 40.396 38.000 -0.348 0.000 1.249 3 I HN -0.272 nan 8.210 nan 0.000 0.433 4 K N 6.493 126.964 120.400 0.118 0.000 2.579 4 K HA 0.541 4.878 4.320 0.028 0.000 0.250 4 K C -2.833 173.837 176.600 0.116 0.000 0.952 4 K CA -1.862 54.482 56.287 0.094 0.000 0.857 4 K CB 2.140 34.672 32.500 0.053 0.000 1.123 4 K HN 0.455 nan 8.250 nan 0.000 0.433 5 P HA 0.118 nan 4.420 nan 0.000 0.271 5 P C -0.759 176.426 177.300 -0.192 0.000 1.216 5 P CA -0.205 62.800 63.100 -0.159 0.000 0.771 5 P CB 0.981 32.638 31.700 -0.071 0.000 0.864 6 L N 5.240 126.270 121.223 -0.321 0.000 2.330 6 L HA 0.398 4.755 4.340 0.028 0.000 0.271 6 L C -1.040 175.709 176.870 -0.202 0.000 1.013 6 L CA -2.232 52.486 54.840 -0.203 0.000 0.816 6 L CB 2.058 44.016 42.059 -0.168 0.000 1.287 6 L HN 0.196 nan 8.230 nan 0.000 0.435 7 P HA -0.080 nan 4.420 nan 0.000 0.233 7 P C 1.146 178.390 177.300 -0.093 0.000 1.167 7 P CA 0.674 63.715 63.100 -0.097 0.000 0.770 7 P CB 0.204 31.867 31.700 -0.062 0.000 0.837 8 S N -1.076 114.564 115.700 -0.100 0.000 2.474 8 S HA 0.122 4.609 4.470 0.028 0.000 0.235 8 S C 1.824 176.362 174.600 -0.104 0.000 0.997 8 S CA 0.947 59.096 58.200 -0.085 0.000 0.949 8 S CB -1.287 61.869 63.200 -0.073 0.000 0.766 8 S HN 0.320 nan 8.310 nan 0.000 0.517 9 G N 0.659 109.354 108.800 -0.175 0.000 2.194 9 G HA2 -0.190 3.787 3.960 0.028 0.000 0.236 9 G HA3 -0.190 3.787 3.960 0.028 0.000 0.236 9 G C -0.291 174.417 174.900 -0.321 0.000 0.987 9 G CA 0.099 45.073 45.100 -0.209 0.000 0.635 9 G HN 0.542 nan 8.290 nan 0.000 0.520 10 D N -0.307 119.919 120.400 -0.290 0.000 2.433 10 D HA 0.704 5.361 4.640 0.028 0.000 0.255 10 D C 0.151 176.129 176.300 -0.535 0.000 1.226 10 D CA 0.220 54.081 54.000 -0.231 0.000 1.015 10 D CB 0.441 41.183 40.800 -0.096 0.000 1.091 10 D HN 0.119 nan 8.370 nan 0.000 0.527 11 F N -0.583 119.316 119.950 -0.084 0.000 2.588 11 F HA 0.436 4.981 4.527 0.030 0.000 0.310 11 F C -0.020 175.743 175.800 -0.062 0.000 1.082 11 F CA -0.959 57.000 58.000 -0.069 0.000 0.929 11 F CB 1.259 40.201 39.000 -0.098 0.000 1.254 11 F HN -0.018 nan 8.300 nan 0.000 0.455 12 I N 3.437 124.095 120.570 0.146 0.000 2.325 12 I HA 0.395 4.582 4.170 0.028 0.000 0.291 12 I C -0.833 175.372 176.117 0.145 0.000 1.019 12 I CA -0.687 60.680 61.300 0.111 0.000 1.302 12 I CB 0.956 39.001 38.000 0.075 0.000 1.401 12 I HN 0.176 nan 8.210 nan 0.000 0.485 13 V N 6.770 126.767 119.914 0.139 0.000 2.487 13 V HA 0.273 4.409 4.120 0.028 0.000 0.298 13 V C 0.133 176.330 176.094 0.173 0.000 1.028 13 V CA -1.053 61.352 62.300 0.175 0.000 0.860 13 V CB 1.655 33.607 31.823 0.214 0.000 0.991 13 V HN 0.638 nan 8.190 nan 0.000 0.427 14 K N 2.607 123.126 120.400 0.197 0.000 2.401 14 K HA 0.336 4.673 4.320 0.028 0.000 0.278 14 K C 1.312 178.002 176.600 0.150 0.000 1.018 14 K CA 0.345 56.747 56.287 0.192 0.000 0.981 14 K CB 1.108 33.761 32.500 0.256 0.000 0.933 14 K HN 0.833 nan 8.250 nan 0.000 0.477 15 A N 3.349 126.237 122.820 0.113 0.000 2.024 15 A HA -0.163 4.174 4.320 0.028 0.000 0.220 15 A C 1.761 179.357 177.584 0.021 0.000 1.164 15 A CA 1.443 53.504 52.037 0.040 0.000 0.643 15 A CB -0.593 18.409 19.000 0.003 0.000 0.806 15 A HN 0.692 nan 8.150 nan 0.000 0.451 16 L N -2.146 119.123 121.223 0.077 0.000 2.465 16 L HA 0.138 4.495 4.340 0.028 0.000 0.224 16 L C 0.643 177.509 176.870 -0.005 0.000 1.145 16 L CA 0.565 55.450 54.840 0.074 0.000 0.834 16 L CB -2.006 40.144 42.059 0.153 0.000 0.944 16 L HN -0.021 nan 8.230 nan 0.000 0.451 17 T N 3.030 117.532 114.554 -0.087 0.000 2.750 17 T HA 0.062 4.429 4.350 0.028 0.000 0.277 17 T C -2.183 172.343 174.700 -0.290 0.000 0.996 17 T CA -0.272 61.553 62.100 -0.460 0.000 1.195 17 T CB -0.312 68.466 68.868 -0.149 0.000 0.963 17 T HN 0.160 nan 8.240 nan 0.000 0.516 18 P HA 0.028 nan 4.420 nan 0.000 0.264 18 P C 1.100 178.375 177.300 -0.042 0.000 1.183 18 P CA -0.130 62.887 63.100 -0.139 0.000 0.763 18 P CB 0.507 32.135 31.700 -0.120 0.000 0.807 19 V N 3.206 123.123 119.914 0.005 0.000 2.392 19 V HA -0.303 3.833 4.120 0.028 0.000 0.249 19 V C 1.717 177.901 176.094 0.151 0.000 1.059 19 V CA 2.642 64.989 62.300 0.078 0.000 1.051 19 V CB -1.388 30.479 31.823 0.073 0.000 0.658 19 V HN 0.690 nan 8.190 nan 0.000 0.455 20 D N 1.182 121.629 120.400 0.079 0.000 2.123 20 D HA -0.187 4.470 4.640 0.028 0.000 0.196 20 D C 2.013 178.312 176.300 -0.001 0.000 0.992 20 D CA 1.564 55.592 54.000 0.048 0.000 0.833 20 D CB -0.523 40.286 40.800 0.016 0.000 0.954 20 D HN 0.406 nan 8.370 nan 0.000 0.455 21 A N -0.118 122.678 122.820 -0.040 0.000 1.877 21 A HA -0.089 4.247 4.320 0.028 0.000 0.216 21 A C 2.129 179.661 177.584 -0.087 0.000 1.186 21 A CA 1.310 53.248 52.037 -0.164 0.000 0.620 21 A CB -1.307 17.610 19.000 -0.138 0.000 0.822 21 A HN 0.341 nan 8.150 nan 0.000 0.443 22 F N 1.423 121.397 119.950 0.040 0.000 2.095 22 F HA -0.246 4.296 4.527 0.025 0.000 0.298 22 F C 2.104 178.008 175.800 0.172 0.000 1.104 22 F CA 2.154 60.293 58.000 0.232 0.000 1.232 22 F CB -0.197 38.942 39.000 0.231 0.000 0.987 22 F HN 0.216 nan 8.300 nan 0.000 0.475 23 N N 0.774 119.692 118.700 0.363 0.000 2.149 23 N HA -0.193 4.564 4.740 0.028 0.000 0.188 23 N C 1.391 176.899 175.510 -0.003 0.000 1.019 23 N CA 1.654 54.838 53.050 0.223 0.000 0.857 23 N CB -0.723 37.882 38.487 0.196 0.000 0.997 23 N HN 0.372 nan 8.380 nan 0.000 0.426 24 D N -0.171 120.156 120.400 -0.123 0.000 2.144 24 D HA -0.069 4.588 4.640 0.028 0.000 0.199 24 D C 1.737 177.833 176.300 -0.340 0.000 0.984 24 D CA 0.660 54.512 54.000 -0.247 0.000 0.834 24 D CB -0.294 40.305 40.800 -0.334 0.000 0.955 24 D HN 0.204 nan 8.370 nan 0.000 0.465 25 F N -0.556 119.098 119.950 -0.495 0.000 2.128 25 F HA -0.017 4.526 4.527 0.025 0.000 0.295 25 F C 1.801 177.045 175.800 -0.928 0.000 1.100 25 F CA 0.776 58.241 58.000 -0.892 0.000 1.260 25 F CB -0.391 37.610 39.000 -1.666 0.000 1.009 25 F HN -0.082 nan 8.300 nan 0.000 0.476 26 F N -1.123 118.689 119.950 -0.229 0.000 2.678 26 F HA 0.419 4.961 4.527 0.025 0.000 0.305 26 F C 1.811 177.623 175.800 0.019 0.000 1.090 26 F CA 0.161 58.008 58.000 -0.255 0.000 1.272 26 F CB -0.247 38.279 39.000 -0.790 0.000 1.060 26 F HN 0.048 nan 8.300 nan 0.000 0.576 27 G N 0.620 109.488 108.800 0.114 0.000 2.159 27 G HA2 -0.303 3.674 3.960 0.028 0.000 0.256 27 G HA3 -0.303 3.674 3.960 0.028 0.000 0.256 27 G C 0.472 175.463 174.900 0.151 0.000 0.977 27 G CA 0.344 45.515 45.100 0.118 0.000 0.652 27 G HN 0.509 nan 8.290 nan 0.000 0.531 28 S N -0.665 115.171 115.700 0.226 0.000 2.634 28 S HA 0.618 5.105 4.470 0.028 0.000 0.261 28 S C 0.371 174.978 174.600 0.011 0.000 1.271 28 S CA 0.208 58.495 58.200 0.144 0.000 0.985 28 S CB 1.406 64.786 63.200 0.299 0.000 0.968 28 S HN 0.423 nan 8.310 nan 0.000 0.568 29 E N -0.397 119.688 120.200 -0.192 0.000 3.575 29 E HA 0.277 4.643 4.350 0.028 0.000 0.201 29 E C -1.303 175.238 176.600 -0.099 0.000 0.999 29 E CA -0.274 56.070 56.400 -0.093 0.000 1.315 29 E CB 0.066 29.730 29.700 -0.061 0.000 1.146 29 E HN 0.447 nan 8.360 nan 0.000 0.453 30 F N 1.595 121.634 119.950 0.148 0.000 2.553 30 F HA 0.026 4.568 4.527 0.025 0.000 0.356 30 F C 1.387 177.276 175.800 0.148 0.000 1.142 30 F CA -0.201 57.862 58.000 0.105 0.000 1.322 30 F CB 0.788 39.779 39.000 -0.015 0.000 1.126 30 F HN -0.078 nan 8.300 nan 0.000 0.599 31 S N 1.426 117.381 115.700 0.426 0.000 2.443 31 S HA 0.055 4.542 4.470 0.028 0.000 0.284 31 S C 0.750 175.524 174.600 0.290 0.000 1.206 31 S CA -0.740 57.639 58.200 0.299 0.000 1.074 31 S CB -0.263 63.071 63.200 0.224 0.000 0.963 31 S HN 0.605 nan 8.310 nan 0.000 0.501 32 D N 3.446 123.952 120.400 0.177 0.000 2.347 32 D HA -0.054 4.602 4.640 0.028 0.000 0.215 32 D C 1.202 177.542 176.300 0.065 0.000 0.976 32 D CA 0.673 54.748 54.000 0.125 0.000 0.884 32 D CB 0.100 40.953 40.800 0.089 0.000 0.915 32 D HN 0.687 nan 8.370 nan 0.000 0.526 33 E N 0.117 120.339 120.200 0.037 0.000 2.122 33 E HA -0.068 4.299 4.350 0.028 0.000 0.190 33 E C 1.617 178.163 176.600 -0.091 0.000 0.977 33 E CA 0.649 57.038 56.400 -0.018 0.000 0.820 33 E CB 0.121 29.809 29.700 -0.020 0.000 0.770 33 E HN 0.278 nan 8.360 nan 0.000 0.462 34 E N -0.168 119.931 120.200 -0.167 0.000 2.250 34 E HA 0.034 4.401 4.350 0.028 0.000 0.192 34 E C -0.046 176.145 176.600 -0.683 0.000 0.986 34 E CA 0.600 56.708 56.400 -0.485 0.000 0.849 34 E CB 0.286 29.530 29.700 -0.760 0.000 0.797 34 E HN 0.107 nan 8.360 nan 0.000 0.482 35 F N 0.339 120.272 119.950 -0.029 0.000 2.540 35 F HA 0.275 4.806 4.527 0.006 0.000 0.317 35 F C 1.041 176.811 175.800 -0.051 0.000 1.104 35 F CA -0.951 57.014 58.000 -0.058 0.000 0.913 35 F CB 1.728 40.670 39.000 -0.096 0.000 1.170 35 F HN -0.329 nan 8.300 nan 0.000 0.450 36 D N -0.000 120.478 120.400 0.130 0.000 2.259 36 D HA 0.034 4.690 4.640 0.028 0.000 0.216 36 D C 0.816 177.133 176.300 0.028 0.000 0.961 36 D CA 1.343 55.379 54.000 0.059 0.000 0.878 36 D CB 0.323 41.140 40.800 0.028 0.000 1.009 36 D HN 0.584 nan 8.370 nan 0.000 0.490 37 T N -2.968 111.587 114.554 0.002 0.000 2.906 37 T HA 0.385 4.751 4.350 0.028 0.000 0.295 37 T C 1.261 175.863 174.700 -0.162 0.000 1.075 37 T CA -0.752 61.309 62.100 -0.066 0.000 1.005 37 T CB 1.929 70.768 68.868 -0.048 0.000 1.136 37 T HN -0.248 nan 8.240 nan 0.000 0.498 38 V N 1.792 121.576 119.914 -0.217 0.000 2.324 38 V HA -0.076 4.061 4.120 0.028 0.000 0.250 38 V C 2.830 178.723 176.094 -0.336 0.000 1.060 38 V CA 2.723 64.800 62.300 -0.370 0.000 1.042 38 V CB -1.355 30.308 31.823 -0.266 0.000 0.650 38 V HN 1.114 nan 8.190 nan 0.000 0.450 39 G N -0.222 108.467 108.800 -0.184 0.000 2.418 39 G HA2 -0.152 3.825 3.960 0.028 0.000 0.217 39 G HA3 -0.152 3.825 3.960 0.028 0.000 0.217 39 G C 1.640 176.446 174.900 -0.156 0.000 1.158 39 G CA 0.898 45.910 45.100 -0.147 0.000 0.771 39 G HN 0.592 nan 8.290 nan 0.000 0.545 40 G N 0.877 109.605 108.800 -0.121 0.000 2.440 40 G HA2 -0.195 3.782 3.960 0.028 0.000 0.218 40 G HA3 -0.195 3.782 3.960 0.028 0.000 0.218 40 G C 1.744 176.569 174.900 -0.126 0.000 1.154 40 G CA 1.137 46.203 45.100 -0.056 0.000 0.767 40 G HN 0.413 nan 8.290 nan 0.000 0.552 41 L N 0.689 121.657 121.223 -0.424 0.000 1.989 41 L HA -0.029 4.328 4.340 0.028 0.000 0.211 41 L C 2.936 179.370 176.870 -0.727 0.000 1.071 41 L CA 1.593 55.855 54.840 -0.964 0.000 0.749 41 L CB -0.672 40.616 42.059 -1.285 0.000 0.890 41 L HN 0.089 nan 8.230 nan 0.000 0.431 42 V N -0.561 118.972 119.914 -0.635 0.000 2.358 42 V HA -0.309 3.828 4.120 0.028 0.000 0.246 42 V C 2.583 178.521 176.094 -0.259 0.000 1.047 42 V CA 2.204 64.179 62.300 -0.542 0.000 1.035 42 V CB -0.431 31.155 31.823 -0.394 0.000 0.658 42 V HN 0.458 nan 8.190 nan 0.000 0.452 43 M N 0.326 119.851 119.600 -0.125 0.000 2.229 43 M HA -0.142 4.355 4.480 0.028 0.000 0.264 43 M C 2.454 178.728 176.300 -0.044 0.000 1.063 43 M CA 1.983 57.270 55.300 -0.021 0.000 1.114 43 M CB -0.407 32.173 32.600 -0.033 0.000 1.387 43 M HN 0.591 nan 8.290 nan 0.000 0.420 44 S N 0.529 116.187 115.700 -0.068 0.000 2.368 44 S HA -0.074 4.413 4.470 0.028 0.000 0.224 44 S C 2.053 176.606 174.600 -0.078 0.000 1.029 44 S CA 1.028 59.217 58.200 -0.017 0.000 0.988 44 S CB -0.486 62.784 63.200 0.116 0.000 0.838 44 S HN 0.434 nan 8.310 nan 0.000 0.462 45 A N 0.786 123.475 122.820 -0.218 0.000 1.933 45 A HA 0.138 4.475 4.320 0.028 0.000 0.218 45 A C 1.895 179.296 177.584 -0.305 0.000 1.175 45 A CA 1.345 53.199 52.037 -0.304 0.000 0.628 45 A CB -1.002 17.697 19.000 -0.501 0.000 0.814 45 A HN 0.554 nan 8.150 nan 0.000 0.444 46 F N -0.619 119.204 119.950 -0.213 0.000 2.163 46 F HA 0.209 4.759 4.527 0.038 0.000 0.297 46 F C 2.257 177.925 175.800 -0.219 0.000 1.094 46 F CA 0.963 58.779 58.000 -0.307 0.000 1.290 46 F CB -0.732 37.896 39.000 -0.620 0.000 1.017 46 F HN 0.398 nan 8.300 nan 0.000 0.483 47 G N -0.126 108.683 108.800 0.015 0.000 2.168 47 G HA2 -0.302 3.675 3.960 0.028 0.000 0.263 47 G HA3 -0.302 3.675 3.960 0.028 0.000 0.263 47 G C -0.036 174.934 174.900 0.116 0.000 0.977 47 G CA 0.689 45.827 45.100 0.064 0.000 0.659 47 G HN 0.757 nan 8.290 nan 0.000 0.533 48 H N -3.546 115.576 119.070 0.086 0.000 2.990 48 H HA 0.680 5.253 4.556 0.029 0.000 0.336 48 H C -0.614 174.708 175.328 -0.011 0.000 1.306 48 H CA -1.333 54.729 56.048 0.022 0.000 1.118 48 H CB 0.747 30.507 29.762 -0.003 0.000 1.856 48 H HN 0.518 nan 8.280 nan 0.000 0.538 49 L N 3.543 124.805 121.223 0.064 0.000 2.385 49 L HA 0.348 4.704 4.340 0.028 0.000 0.281 49 L C -2.360 174.493 176.870 -0.028 0.000 1.106 49 L CA -1.495 53.329 54.840 -0.026 0.000 0.856 49 L CB 0.050 42.105 42.059 -0.006 0.000 1.186 49 L HN 0.610 nan 8.230 nan 0.000 0.453 50 P HA 0.222 nan 4.420 nan 0.000 0.276 50 P C -1.177 176.002 177.300 -0.201 0.000 1.252 50 P CA -0.539 62.323 63.100 -0.396 0.000 0.802 50 P CB 1.094 32.151 31.700 -1.072 0.000 1.035 51 K N 0.315 120.618 120.400 -0.161 0.000 2.139 51 K HA 0.341 4.677 4.320 0.028 0.000 0.243 51 K C 0.506 177.055 176.600 -0.085 0.000 0.983 51 K CA -0.931 55.302 56.287 -0.089 0.000 0.890 51 K CB 1.006 33.472 32.500 -0.057 0.000 1.090 51 K HN 0.347 nan 8.250 nan 0.000 0.445 52 R N 1.666 122.144 120.500 -0.036 0.000 2.538 52 R HA -0.213 4.143 4.340 0.028 0.000 0.273 52 R C -0.300 175.995 176.300 -0.009 0.000 0.967 52 R CA 0.971 57.065 56.100 -0.011 0.000 1.101 52 R CB -0.062 30.241 30.300 0.005 0.000 0.908 52 R HN 0.730 nan 8.270 nan 0.000 0.411 53 N N 0.611 119.319 118.700 0.013 0.000 2.984 53 N HA -0.181 4.576 4.740 0.028 0.000 0.227 53 N C -1.118 174.420 175.510 0.047 0.000 0.903 53 N CA 1.499 54.569 53.050 0.033 0.000 0.995 53 N CB -0.832 37.670 38.487 0.025 0.000 1.065 53 N HN 0.721 nan 8.380 nan 0.000 0.585 54 E N 0.764 120.971 120.200 0.012 0.000 2.413 54 E HA 0.281 4.648 4.350 0.028 0.000 0.263 54 E C -0.086 176.668 176.600 0.256 0.000 1.015 54 E CA 0.282 56.710 56.400 0.046 0.000 0.916 54 E CB 1.157 30.696 29.700 -0.267 0.000 0.947 54 E HN -0.031 nan 8.360 nan 0.000 0.440 55 V N 3.376 123.508 119.914 0.364 0.000 2.735 55 V HA 0.400 4.537 4.120 0.028 0.000 0.310 55 V C -0.528 175.716 176.094 0.251 0.000 1.061 55 V CA -0.765 61.727 62.300 0.322 0.000 0.913 55 V CB 2.075 34.004 31.823 0.177 0.000 1.005 55 V HN 0.409 nan 8.190 nan 0.000 0.428 56 V N 3.703 123.643 119.914 0.044 0.000 2.789 56 V HA 0.587 4.724 4.120 0.028 0.000 0.311 56 V C -0.706 175.396 176.094 0.013 0.000 1.073 56 V CA -0.344 61.844 62.300 -0.186 0.000 0.921 56 V CB 2.360 33.724 31.823 -0.765 0.000 1.009 56 V HN 1.005 nan 8.190 nan 0.000 0.426 57 E N 6.050 126.263 120.200 0.023 0.000 2.156 57 E HA 0.626 4.993 4.350 0.028 0.000 0.279 57 E C -1.417 175.243 176.600 0.099 0.000 0.965 57 E CA -0.437 56.035 56.400 0.119 0.000 0.789 57 E CB 1.972 31.723 29.700 0.086 0.000 1.098 57 E HN 0.497 nan 8.360 nan 0.000 0.397 58 L N 2.275 123.649 121.223 0.251 0.000 2.470 58 L HA 0.489 4.846 4.340 0.028 0.000 0.268 58 L C 0.647 177.840 176.870 0.538 0.000 0.964 58 L CA -0.576 54.426 54.840 0.269 0.000 0.839 58 L CB 1.844 43.916 42.059 0.022 0.000 1.276 58 L HN 0.861 nan 8.230 nan 0.000 0.403 59 G N 2.172 111.193 108.800 0.368 0.000 2.556 59 G HA2 -0.244 3.733 3.960 0.028 0.000 0.283 59 G HA3 -0.244 3.733 3.960 0.028 0.000 0.283 59 G C 0.369 175.356 174.900 0.144 0.000 1.177 59 G CA 0.080 45.320 45.100 0.233 0.000 0.978 59 G HN 0.635 nan 8.290 nan 0.000 0.554 60 E N 0.660 120.883 120.200 0.038 0.000 2.437 60 E HA 0.395 4.762 4.350 0.028 0.000 0.195 60 E C -0.391 175.865 176.600 -0.574 0.000 1.029 60 E CA 0.229 56.462 56.400 -0.278 0.000 0.948 60 E CB 0.077 29.523 29.700 -0.423 0.000 1.082 60 E HN 0.265 nan 8.360 nan 0.000 0.456 61 F N 0.041 120.076 119.950 0.142 0.000 2.576 61 F HA 0.402 4.942 4.527 0.020 0.000 0.313 61 F C 0.466 176.296 175.800 0.050 0.000 1.078 61 F CA -1.075 56.939 58.000 0.024 0.000 0.921 61 F CB 1.581 40.516 39.000 -0.110 0.000 1.232 61 F HN -0.297 nan 8.300 nan 0.000 0.459 62 R N 2.048 122.627 120.500 0.131 0.000 2.312 62 R HA 0.592 4.949 4.340 0.028 0.000 0.311 62 R C -1.964 174.323 176.300 -0.022 0.000 1.004 62 R CA -0.335 55.834 56.100 0.115 0.000 0.902 62 R CB 0.620 30.965 30.300 0.075 0.000 1.073 62 R HN 0.607 nan 8.270 nan 0.000 0.457 63 F N 3.969 123.941 119.950 0.037 0.000 2.403 63 F HA 0.411 4.953 4.527 0.024 0.000 0.355 63 F C 0.420 176.257 175.800 0.062 0.000 1.119 63 F CA -0.738 57.270 58.000 0.012 0.000 1.007 63 F CB 1.516 40.466 39.000 -0.083 0.000 1.194 63 F HN 0.320 nan 8.300 nan 0.000 0.443 64 R N 3.343 123.966 120.500 0.204 0.000 2.387 64 R HA 0.602 4.959 4.340 0.028 0.000 0.314 64 R C -1.355 175.042 176.300 0.162 0.000 0.958 64 R CA -0.621 55.584 56.100 0.176 0.000 0.846 64 R CB 1.469 31.834 30.300 0.108 0.000 1.147 64 R HN 0.496 nan 8.270 nan 0.000 0.447 65 V N 7.330 127.338 119.914 0.157 0.000 2.446 65 V HA 0.002 4.138 4.120 0.028 0.000 0.276 65 V C 1.326 177.460 176.094 0.067 0.000 1.030 65 V CA 0.303 62.663 62.300 0.099 0.000 1.033 65 V CB 0.809 32.645 31.823 0.021 0.000 0.993 65 V HN 0.854 nan 8.190 nan 0.000 0.477 66 L N 3.238 124.503 121.223 0.071 0.000 2.298 66 L HA 0.270 4.626 4.340 0.028 0.000 0.209 66 L C 1.001 177.903 176.870 0.054 0.000 1.084 66 L CA 0.644 55.518 54.840 0.056 0.000 0.816 66 L CB 0.137 42.230 42.059 0.058 0.000 0.967 66 L HN 0.710 nan 8.230 nan 0.000 0.460 67 N N 0.224 118.968 118.700 0.073 0.000 2.455 67 N HA 0.523 5.280 4.740 0.028 0.000 0.285 67 N C -1.822 173.761 175.510 0.121 0.000 1.080 67 N CA 0.051 53.156 53.050 0.092 0.000 0.932 67 N CB 2.440 40.988 38.487 0.101 0.000 1.610 67 N HN -0.004 nan 8.380 nan 0.000 0.493 68 A N 2.065 124.946 122.820 0.101 0.000 2.539 68 A HA 0.619 4.955 4.320 0.028 0.000 0.296 68 A C -0.824 176.830 177.584 0.117 0.000 1.073 68 A CA -0.607 51.478 52.037 0.080 0.000 0.700 68 A CB 1.461 20.450 19.000 -0.019 0.000 1.296 68 A HN 0.758 nan 8.150 nan 0.000 0.405 69 D N -0.064 120.409 120.400 0.123 0.000 2.570 69 D HA 0.401 5.058 4.640 0.028 0.000 0.266 69 D C 0.804 177.123 176.300 0.031 0.000 1.182 69 D CA 0.286 54.346 54.000 0.101 0.000 1.088 69 D CB 0.006 40.916 40.800 0.183 0.000 1.186 69 D HN 0.142 nan 8.370 nan 0.000 0.618 70 S N -1.589 114.129 115.700 0.031 0.000 2.561 70 S HA 0.059 4.546 4.470 0.028 0.000 0.225 70 S C 1.447 176.046 174.600 -0.001 0.000 0.977 70 S CA 0.272 58.479 58.200 0.011 0.000 0.926 70 S CB -0.099 63.110 63.200 0.015 0.000 0.769 70 S HN 0.303 nan 8.310 nan 0.000 0.533 71 R N 0.530 121.025 120.500 -0.009 0.000 2.276 71 R HA 0.250 4.607 4.340 0.028 0.000 0.195 71 R C 0.698 176.958 176.300 -0.066 0.000 0.908 71 R CA 0.339 56.424 56.100 -0.025 0.000 1.083 71 R CB 0.480 30.773 30.300 -0.012 0.000 1.182 71 R HN 0.404 nan 8.270 nan 0.000 0.608 72 R N -0.380 120.043 120.500 -0.129 0.000 2.734 72 R HA 0.427 4.784 4.340 0.028 0.000 0.271 72 R C -0.933 175.190 176.300 -0.296 0.000 1.021 72 R CA -0.716 55.259 56.100 -0.208 0.000 0.893 72 R CB 1.228 31.387 30.300 -0.235 0.000 1.244 72 R HN -0.244 nan 8.270 nan 0.000 0.464 73 V N 1.930 121.704 119.914 -0.234 0.000 2.686 73 V HA 0.135 4.272 4.120 0.028 0.000 0.295 73 V C 0.613 176.549 176.094 -0.264 0.000 1.055 73 V CA -0.097 62.100 62.300 -0.171 0.000 1.050 73 V CB 1.109 32.889 31.823 -0.072 0.000 0.984 73 V HN 0.778 nan 8.190 nan 0.000 0.482 74 H N 3.174 122.258 119.070 0.023 0.000 2.426 74 H HA 0.448 5.021 4.556 0.029 0.000 0.286 74 H C -0.175 175.184 175.328 0.052 0.000 0.990 74 H CA 0.445 56.515 56.048 0.036 0.000 1.237 74 H CB 1.024 30.805 29.762 0.032 0.000 1.466 74 H HN 0.330 nan 8.280 nan 0.000 0.525 75 L N 1.502 122.830 121.223 0.175 0.000 2.431 75 L HA 0.407 4.763 4.340 0.028 0.000 0.266 75 L C -1.246 175.693 176.870 0.115 0.000 0.978 75 L CA -0.546 54.374 54.840 0.134 0.000 0.822 75 L CB 3.037 45.164 42.059 0.113 0.000 1.310 75 L HN -0.113 nan 8.230 nan 0.000 0.409 76 L N 2.489 123.785 121.223 0.122 0.000 2.346 76 L HA 0.591 4.947 4.340 0.028 0.000 0.274 76 L C -0.235 176.692 176.870 0.096 0.000 1.007 76 L CA -0.461 54.460 54.840 0.134 0.000 0.818 76 L CB 2.148 44.328 42.059 0.201 0.000 1.284 76 L HN 0.487 nan 8.230 nan 0.000 0.424 77 R N 2.162 122.707 120.500 0.075 0.000 2.229 77 R HA 0.537 4.894 4.340 0.028 0.000 0.328 77 R C -1.255 175.029 176.300 -0.027 0.000 1.009 77 R CA -0.667 55.453 56.100 0.034 0.000 0.864 77 R CB 0.909 31.228 30.300 0.032 0.000 1.085 77 R HN 0.492 nan 8.270 nan 0.000 0.453 78 L N 3.475 124.647 121.223 -0.085 0.000 2.272 78 L HA 0.411 4.768 4.340 0.028 0.000 0.289 78 L C -1.119 175.710 176.870 -0.068 0.000 1.032 78 L CA 0.371 55.060 54.840 -0.251 0.000 0.810 78 L CB 1.812 43.588 42.059 -0.471 0.000 1.205 78 L HN 0.604 nan 8.230 nan 0.000 0.422 79 S N 6.332 122.017 115.700 -0.025 0.000 2.500 79 S HA 0.636 5.123 4.470 0.028 0.000 0.301 79 S C -2.669 172.004 174.600 0.121 0.000 1.092 79 S CA -1.093 57.138 58.200 0.052 0.000 1.030 79 S CB 1.716 64.928 63.200 0.020 0.000 1.031 79 S HN 0.489 nan 8.310 nan 0.000 0.483 80 P HA 0.196 nan 4.420 nan 0.000 0.271 80 P C -0.367 176.870 177.300 -0.105 0.000 1.218 80 P CA -0.371 62.681 63.100 -0.081 0.000 0.780 80 P CB 0.515 32.182 31.700 -0.055 0.000 0.901 81 L N 0.000 121.114 121.223 -0.182 0.000 0.000 81 L HA 0.000 4.357 4.340 0.028 0.000 0.000 81 L CA 0.000 54.783 54.840 -0.094 0.000 0.000 81 L CB 0.000 42.008 42.059 -0.085 0.000 0.000 81 L HN 0.000 nan 8.230 nan 0.000 0.000