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 1vr4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIVTTTSGIQ GKEIIEYIDI VNGEAIMGAN IVRDLFASVR DVVGGRAGSY DATA SEQUENCE ESKLKEARDI AMDEMKELAK QKGANAIVGV DVDYEVVRDG MLMVAVSGTA DATA SEQUENCE VRI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 I N 4.924 125.486 120.570 -0.013 0.000 2.395 2 I HA 0.498 4.668 4.170 0.000 0.000 0.289 2 I C -0.646 175.465 176.117 -0.010 0.000 1.023 2 I CA -0.724 60.569 61.300 -0.011 0.000 1.350 2 I CB 1.397 39.389 38.000 -0.014 0.000 1.409 2 I HN 0.398 nan 8.210 nan 0.000 0.507 3 V N 4.734 124.644 119.914 -0.006 0.000 2.525 3 V HA 0.519 4.639 4.120 0.000 0.000 0.299 3 V C -0.226 175.867 176.094 -0.001 0.000 1.034 3 V CA -0.440 61.857 62.300 -0.004 0.000 0.863 3 V CB 1.837 33.658 31.823 -0.004 0.000 0.999 3 V HN 0.813 nan 8.190 nan 0.000 0.423 4 T N 1.345 115.900 114.554 0.002 0.000 2.916 4 T HA 0.417 4.767 4.350 0.000 0.000 0.305 4 T C 0.741 175.446 174.700 0.008 0.000 1.119 4 T CA 0.374 62.477 62.100 0.005 0.000 1.008 4 T CB 2.016 70.887 68.868 0.005 0.000 1.129 4 T HN 0.886 nan 8.240 nan 0.000 0.480 5 T N 0.105 114.664 114.554 0.009 0.000 3.107 5 T HA 0.224 4.574 4.350 0.000 0.000 0.249 5 T C 1.049 175.757 174.700 0.014 0.000 1.096 5 T CA 0.442 62.549 62.100 0.011 0.000 1.012 5 T CB -0.627 68.248 68.868 0.012 0.000 0.977 5 T HN 0.799 nan 8.240 nan 0.000 0.527 6 T N -0.920 113.643 114.554 0.014 0.000 2.824 6 T HA 0.424 4.774 4.350 0.000 0.000 0.277 6 T C 0.940 175.654 174.700 0.024 0.000 0.975 6 T CA -0.661 61.450 62.100 0.017 0.000 0.966 6 T CB 1.338 70.215 68.868 0.015 0.000 1.054 6 T HN -0.017 nan 8.240 nan 0.000 0.533 7 S N 0.078 115.795 115.700 0.028 0.000 2.634 7 S HA 0.478 4.948 4.470 0.000 0.000 0.221 7 S C 0.706 175.339 174.600 0.055 0.000 0.952 7 S CA -0.146 58.080 58.200 0.042 0.000 0.930 7 S CB -0.416 62.805 63.200 0.036 0.000 0.780 7 S HN 1.175 nan 8.310 nan 0.000 0.498 8 G N 0.769 109.591 108.800 0.038 0.000 2.523 8 G HA2 0.493 4.453 3.960 0.000 0.000 0.291 8 G HA3 0.493 4.453 3.960 0.000 0.000 0.291 8 G C -1.785 173.123 174.900 0.013 0.000 1.450 8 G CA -0.790 44.329 45.100 0.032 0.000 0.790 8 G HN 0.110 nan 8.290 nan 0.000 0.496 9 I N 1.352 121.924 120.570 0.002 0.000 2.354 9 I HA 0.276 4.446 4.170 0.000 0.000 0.286 9 I C 0.170 176.285 176.117 -0.003 0.000 1.007 9 I CA -0.497 60.800 61.300 -0.005 0.000 1.167 9 I CB 1.225 39.215 38.000 -0.016 0.000 1.320 9 I HN 0.496 nan 8.210 nan 0.000 0.458 10 Q N 3.892 123.692 119.800 0.001 0.000 2.311 10 Q HA 0.319 4.659 4.340 0.000 0.000 0.272 10 Q C 1.154 177.152 176.000 -0.003 0.000 1.012 10 Q CA 0.812 56.616 55.803 0.001 0.000 0.891 10 Q CB 0.940 29.680 28.738 0.003 0.000 1.201 10 Q HN 1.027 nan 8.270 nan 0.000 0.391 11 G N 2.007 110.805 108.800 -0.003 0.000 2.254 11 G HA2 -0.187 3.773 3.960 0.000 0.000 0.225 11 G HA3 -0.187 3.773 3.960 0.000 0.000 0.225 11 G C -0.170 174.725 174.900 -0.009 0.000 1.003 11 G CA -0.328 44.769 45.100 -0.005 0.000 0.622 11 G HN 0.426 nan 8.290 nan 0.000 0.507 12 K N 0.813 121.205 120.400 -0.013 0.000 2.318 12 K HA 0.681 5.002 4.320 0.000 0.000 0.249 12 K C -0.545 176.040 176.600 -0.024 0.000 0.942 12 K CA -0.881 55.394 56.287 -0.020 0.000 0.808 12 K CB 2.469 34.952 32.500 -0.027 0.000 1.189 12 K HN 0.336 nan 8.250 nan 0.000 0.428 13 E N 1.673 121.856 120.200 -0.028 0.000 2.249 13 E HA 0.276 4.626 4.350 0.000 0.000 0.280 13 E C -0.759 175.800 176.600 -0.068 0.000 1.016 13 E CA -0.455 55.925 56.400 -0.033 0.000 0.830 13 E CB 0.757 30.444 29.700 -0.021 0.000 1.081 13 E HN 0.446 nan 8.360 nan 0.000 0.395 14 I N 6.091 126.598 120.570 -0.105 0.000 2.396 14 I HA 0.061 4.231 4.170 0.000 0.000 0.289 14 I C 0.908 176.918 176.117 -0.178 0.000 1.056 14 I CA 0.103 61.274 61.300 -0.215 0.000 1.365 14 I CB 0.625 38.352 38.000 -0.455 0.000 1.407 14 I HN 0.760 nan 8.210 nan 0.000 0.509 15 I N 4.849 125.331 120.570 -0.146 0.000 2.500 15 I HA -0.060 4.110 4.170 0.000 0.000 0.252 15 I C 0.789 176.853 176.117 -0.087 0.000 1.142 15 I CA 0.923 62.170 61.300 -0.088 0.000 1.451 15 I CB 0.195 38.156 38.000 -0.064 0.000 1.093 15 I HN 0.644 nan 8.210 nan 0.000 0.430 16 E N -0.871 119.235 120.200 -0.156 0.000 2.388 16 E HA 0.178 4.528 4.350 0.000 0.000 0.289 16 E C -1.539 174.945 176.600 -0.193 0.000 0.944 16 E CA -0.636 55.706 56.400 -0.096 0.000 0.792 16 E CB 0.679 30.362 29.700 -0.028 0.000 1.239 16 E HN 0.002 nan 8.360 nan 0.000 0.412 17 Y N 4.693 124.991 120.300 -0.003 0.000 2.504 17 Y HA 0.280 4.830 4.550 0.000 0.000 0.351 17 Y C 0.976 176.874 175.900 -0.004 0.000 0.988 17 Y CA -0.195 57.903 58.100 -0.004 0.000 1.239 17 Y CB 0.487 38.945 38.460 -0.004 0.000 1.128 17 Y HN 0.558 nan 8.280 nan 0.000 0.525 18 I N 0.940 121.564 120.570 0.090 0.000 2.260 18 I HA -0.054 4.116 4.170 0.000 0.000 0.237 18 I C 0.423 176.577 176.117 0.062 0.000 1.075 18 I CA 1.258 62.592 61.300 0.056 0.000 1.376 18 I CB 0.255 38.267 38.000 0.020 0.000 1.107 18 I HN 0.514 nan 8.210 nan 0.000 0.420 19 D N -1.614 118.822 120.400 0.061 0.000 2.725 19 D HA 0.409 5.049 4.640 0.000 0.000 0.292 19 D C -1.336 174.989 176.300 0.042 0.000 1.288 19 D CA -0.554 53.473 54.000 0.045 0.000 0.784 19 D CB 1.434 42.250 40.800 0.025 0.000 1.308 19 D HN -0.130 nan 8.370 nan 0.000 0.429 20 I N 1.433 122.019 120.570 0.028 0.000 2.353 20 I HA 0.406 4.576 4.170 0.000 0.000 0.293 20 I C 0.112 176.235 176.117 0.011 0.000 0.992 20 I CA -0.801 60.511 61.300 0.021 0.000 1.268 20 I CB 1.319 39.327 38.000 0.012 0.000 1.387 20 I HN 0.201 nan 8.210 nan 0.000 0.478 21 V N 2.782 122.701 119.914 0.008 0.000 2.815 21 V HA 0.673 4.793 4.120 0.000 0.000 0.314 21 V C -0.751 175.339 176.094 -0.007 0.000 1.064 21 V CA -0.644 61.657 62.300 0.001 0.000 0.952 21 V CB 1.903 33.726 31.823 0.001 0.000 1.020 21 V HN 0.774 nan 8.190 nan 0.000 0.439 22 N N 0.751 119.444 118.700 -0.011 0.000 2.284 22 N HA 0.871 5.611 4.740 0.000 0.000 0.289 22 N C -0.493 175.004 175.510 -0.022 0.000 1.179 22 N CA -0.176 52.863 53.050 -0.019 0.000 0.774 22 N CB 2.403 40.879 38.487 -0.019 0.000 1.548 22 N HN 1.284 nan 8.380 nan 0.000 0.473 23 G N 0.097 108.879 108.800 -0.030 0.000 2.719 23 G HA2 0.630 4.590 3.960 0.000 0.000 0.298 23 G HA3 0.630 4.590 3.960 0.000 0.000 0.298 23 G C -1.539 173.335 174.900 -0.042 0.000 1.411 23 G CA -0.477 44.604 45.100 -0.031 0.000 0.991 23 G HN 0.429 nan 8.290 nan 0.000 0.509 24 E N -0.406 119.772 120.200 -0.036 0.000 2.367 24 E HA 0.831 5.182 4.350 0.000 0.000 0.273 24 E C -0.458 176.122 176.600 -0.033 0.000 0.903 24 E CA -0.895 55.480 56.400 -0.042 0.000 0.764 24 E CB 2.364 32.044 29.700 -0.034 0.000 1.252 24 E HN 0.976 nan 8.360 nan 0.000 0.446 25 A N 1.344 124.143 122.820 -0.035 0.000 2.547 25 A HA 0.717 5.037 4.320 0.000 0.000 0.297 25 A C -1.254 176.318 177.584 -0.021 0.000 1.056 25 A CA -0.724 51.298 52.037 -0.024 0.000 0.688 25 A CB 0.687 19.672 19.000 -0.024 0.000 1.282 25 A HN 0.540 nan 8.150 nan 0.000 0.400 26 I N 2.557 123.121 120.570 -0.011 0.000 2.392 26 I HA 0.326 4.496 4.170 0.000 0.000 0.295 26 I C 0.589 176.702 176.117 -0.008 0.000 0.985 26 I CA -0.319 60.980 61.300 -0.003 0.000 1.221 26 I CB 1.641 39.647 38.000 0.010 0.000 1.366 26 I HN 0.674 nan 8.210 nan 0.000 0.467 27 M N 3.230 122.817 119.600 -0.023 0.000 2.245 27 M HA 0.140 4.621 4.480 0.000 0.000 0.312 27 M C 0.914 177.230 176.300 0.026 0.000 1.070 27 M CA 0.262 55.540 55.300 -0.037 0.000 1.162 27 M CB 0.226 32.748 32.600 -0.130 0.000 1.448 27 M HN 0.785 nan 8.290 nan 0.000 0.446 28 G N 0.799 109.630 108.800 0.052 0.000 2.539 28 G HA2 0.492 4.452 3.960 0.000 0.000 0.258 28 G HA3 0.492 4.452 3.960 0.000 0.000 0.258 28 G C -0.377 174.620 174.900 0.163 0.000 1.202 28 G CA -0.629 44.523 45.100 0.087 0.000 0.851 28 G HN 0.926 nan 8.290 nan 0.000 0.556 29 A N 1.144 124.029 122.820 0.109 0.000 2.466 29 A HA 0.234 4.554 4.320 0.000 0.000 0.238 29 A C 1.024 178.615 177.584 0.011 0.000 1.074 29 A CA -0.403 51.692 52.037 0.097 0.000 0.774 29 A CB 0.068 19.089 19.000 0.034 0.000 1.015 29 A HN 0.848 nan 8.150 nan 0.000 0.498 30 N N 0.653 119.271 118.700 -0.136 0.000 2.353 30 N HA -0.008 4.732 4.740 0.000 0.000 0.248 30 N C 0.574 175.888 175.510 -0.327 0.000 1.240 30 N CA 0.341 53.019 53.050 -0.621 0.000 0.862 30 N CB 0.219 38.399 38.487 -0.512 0.000 1.086 30 N HN 0.552 nan 8.380 nan 0.000 0.453 31 I N 1.867 122.229 120.570 -0.348 0.000 2.899 31 I HA 0.029 4.199 4.170 0.000 0.000 0.257 31 I C -0.107 175.914 176.117 -0.160 0.000 1.115 31 I CA 0.252 61.445 61.300 -0.178 0.000 1.451 31 I CB 0.360 38.289 38.000 -0.118 0.000 1.251 31 I HN 0.410 nan 8.210 nan 0.000 0.456 32 V N -1.988 117.812 119.914 -0.191 0.000 2.971 32 V HA 0.506 4.626 4.120 0.000 0.000 0.281 32 V C -0.266 175.757 176.094 -0.118 0.000 1.470 32 V CA -1.365 60.857 62.300 -0.130 0.000 0.966 32 V CB 1.665 33.443 31.823 -0.074 0.000 1.156 32 V HN 0.353 nan 8.190 nan 0.000 0.441 33 R N 1.210 121.663 120.500 -0.078 0.000 3.878 33 R HA -0.209 4.131 4.340 0.000 0.000 0.446 33 R C 0.583 176.889 176.300 0.010 0.000 0.241 33 R CA 1.327 57.412 56.100 -0.025 0.000 1.411 33 R CB -1.302 28.995 30.300 -0.004 0.000 1.019 33 R HN 1.153 nan 8.270 nan 0.000 0.555 34 D N 1.679 122.134 120.400 0.091 0.000 2.344 34 D HA 0.187 4.827 4.640 0.000 0.000 0.242 34 D C -0.014 176.460 176.300 0.290 0.000 1.159 34 D CA 0.229 54.378 54.000 0.248 0.000 0.859 34 D CB -0.312 40.607 40.800 0.198 0.000 0.925 34 D HN 0.171 nan 8.370 nan 0.000 0.510 35 L N 0.793 122.060 121.223 0.073 0.000 2.276 35 L HA 0.327 4.667 4.340 0.000 0.000 0.286 35 L C -0.690 176.103 176.870 -0.129 0.000 1.061 35 L CA -0.412 54.458 54.840 0.049 0.000 0.807 35 L CB 0.621 42.671 42.059 -0.016 0.000 1.177 35 L HN -0.155 nan 8.230 nan 0.000 0.429 36 F N 2.180 122.153 119.950 0.038 0.000 2.565 36 F HA 0.592 5.119 4.527 0.000 0.000 0.313 36 F C 0.521 176.324 175.800 0.005 0.000 1.091 36 F CA -0.560 57.456 58.000 0.027 0.000 0.915 36 F CB 1.786 40.801 39.000 0.024 0.000 1.208 36 F HN 0.423 nan 8.300 nan 0.000 0.453 37 A N 1.420 124.325 122.820 0.142 0.000 2.313 37 A HA 0.465 4.785 4.320 0.000 0.000 0.261 37 A C 0.365 177.994 177.584 0.074 0.000 1.090 37 A CA -0.319 51.763 52.037 0.074 0.000 0.807 37 A CB 0.296 19.319 19.000 0.038 0.000 1.055 37 A HN 0.736 nan 8.150 nan 0.000 0.492 38 S N -0.190 115.536 115.700 0.044 0.000 2.561 38 S HA 0.055 4.525 4.470 0.000 0.000 0.294 38 S C 1.275 175.890 174.600 0.024 0.000 1.294 38 S CA -0.034 58.184 58.200 0.029 0.000 1.055 38 S CB 0.187 63.398 63.200 0.019 0.000 0.819 38 S HN 0.709 nan 8.310 nan 0.000 0.503 39 V N 5.155 125.076 119.914 0.011 0.000 2.453 39 V HA -0.064 4.056 4.120 0.000 0.000 0.247 39 V C 1.250 177.347 176.094 0.005 0.000 1.048 39 V CA 1.858 64.160 62.300 0.003 0.000 1.049 39 V CB -0.717 31.099 31.823 -0.012 0.000 0.672 39 V HN 0.873 nan 8.190 nan 0.000 0.457 40 R N 0.664 121.166 120.500 0.004 0.000 2.346 40 R HA 0.376 4.716 4.340 0.000 0.000 0.309 40 R C -0.652 175.651 176.300 0.005 0.000 1.119 40 R CA -0.303 55.799 56.100 0.003 0.000 1.112 40 R CB 0.395 30.695 30.300 0.001 0.000 1.132 40 R HN -0.017 nan 8.270 nan 0.000 0.538 41 D N 2.753 123.157 120.400 0.006 0.000 2.870 41 D HA 0.105 4.745 4.640 0.000 0.000 0.241 41 D C -0.947 175.356 176.300 0.005 0.000 1.234 41 D CA -0.148 53.856 54.000 0.008 0.000 0.844 41 D CB 0.437 41.243 40.800 0.009 0.000 1.051 41 D HN 0.282 nan 8.370 nan 0.000 0.469 42 V N 0.156 120.073 119.914 0.004 0.000 2.876 42 V HA 0.261 4.381 4.120 0.000 0.000 0.312 42 V C -0.007 176.089 176.094 0.003 0.000 1.085 42 V CA -0.963 61.339 62.300 0.004 0.000 0.945 42 V CB 2.414 34.238 31.823 0.003 0.000 1.017 42 V HN -0.065 nan 8.190 nan 0.000 0.428 43 V N 6.317 126.232 119.914 0.003 0.000 3.205 43 V HA 0.074 4.194 4.120 0.000 0.000 0.275 43 V C 1.548 177.644 176.094 0.003 0.000 1.469 43 V CA 2.353 64.654 62.300 0.003 0.000 1.464 43 V CB -0.818 31.006 31.823 0.002 0.000 0.804 43 V HN 1.603 nan 8.190 nan 0.000 0.417 44 G N 3.388 112.190 108.800 0.004 0.000 2.697 44 G HA2 -0.049 3.911 3.960 0.000 0.000 0.200 44 G HA3 -0.049 3.911 3.960 0.000 0.000 0.200 44 G C 0.684 175.587 174.900 0.006 0.000 1.106 44 G CA -0.118 44.985 45.100 0.004 0.000 0.748 44 G HN 1.903 nan 8.290 nan 0.000 0.503 45 G N 0.863 109.667 108.800 0.006 0.000 2.241 45 G HA2 0.301 4.261 3.960 0.000 0.000 0.235 45 G HA3 0.301 4.261 3.960 0.000 0.000 0.235 45 G C 0.081 174.987 174.900 0.011 0.000 1.127 45 G CA 0.842 45.947 45.100 0.009 0.000 0.867 45 G HN 0.662 nan 8.290 nan 0.000 0.473 46 R N 1.556 122.064 120.500 0.014 0.000 2.437 46 R HA 0.551 4.891 4.340 0.000 0.000 0.310 46 R C 0.365 176.682 176.300 0.027 0.000 0.955 46 R CA -0.476 55.635 56.100 0.018 0.000 0.851 46 R CB 1.354 31.663 30.300 0.016 0.000 1.161 46 R HN 0.739 nan 8.270 nan 0.000 0.446 47 A N 2.179 125.018 122.820 0.031 0.000 2.351 47 A HA 0.748 5.068 4.320 0.000 0.000 0.257 47 A C 0.142 177.761 177.584 0.059 0.000 1.087 47 A CA 0.313 52.379 52.037 0.048 0.000 0.798 47 A CB 0.977 19.999 19.000 0.038 0.000 1.033 47 A HN 0.856 nan 8.150 nan 0.000 0.488 48 G N -0.649 108.208 108.800 0.094 0.000 2.494 48 G HA2 0.551 4.511 3.960 0.000 0.000 0.308 48 G HA3 0.551 4.511 3.960 0.000 0.000 0.308 48 G C -0.122 174.877 174.900 0.166 0.000 1.263 48 G CA 0.161 45.321 45.100 0.099 0.000 0.840 48 G HN 1.669 nan 8.290 nan 0.000 0.479 49 S N -1.070 114.709 115.700 0.132 0.000 2.580 49 S HA 0.139 4.609 4.470 0.000 0.000 0.266 49 S C 1.178 175.844 174.600 0.110 0.000 1.354 49 S CA 0.431 58.730 58.200 0.165 0.000 1.008 49 S CB 0.657 63.917 63.200 0.101 0.000 0.898 49 S HN 0.860 nan 8.310 nan 0.000 0.555 50 Y N 0.732 120.968 120.300 -0.107 0.000 2.165 50 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 50 Y C 2.608 178.355 175.900 -0.255 0.000 1.155 50 Y CA 2.324 60.139 58.100 -0.476 0.000 1.164 50 Y CB -0.198 37.919 38.460 -0.571 0.000 0.978 50 Y HN 0.896 nan 8.280 nan 0.000 0.513 51 E N -0.742 119.477 120.200 0.032 0.000 2.107 51 E HA -0.164 4.186 4.350 0.000 0.000 0.191 51 E C 2.273 178.847 176.600 -0.043 0.000 0.982 51 E CA 1.234 57.635 56.400 0.002 0.000 0.809 51 E CB -0.069 29.650 29.700 0.032 0.000 0.756 51 E HN 0.600 nan 8.360 nan 0.000 0.459 52 S N 0.318 116.001 115.700 -0.028 0.000 2.406 52 S HA -0.056 4.414 4.470 0.000 0.000 0.228 52 S C 1.809 176.379 174.600 -0.050 0.000 1.020 52 S CA 0.649 58.835 58.200 -0.022 0.000 0.965 52 S CB 0.026 63.229 63.200 0.005 0.000 0.798 52 S HN -0.043 nan 8.310 nan 0.000 0.488 53 K N 1.489 121.830 120.400 -0.099 0.000 2.116 53 K HA 0.346 4.666 4.320 0.000 0.000 0.203 53 K C 1.949 178.438 176.600 -0.186 0.000 1.052 53 K CA 0.639 56.848 56.287 -0.129 0.000 0.952 53 K CB -0.865 31.545 32.500 -0.149 0.000 0.729 53 K HN 0.448 nan 8.250 nan 0.000 0.446 54 L N 0.993 122.053 121.223 -0.272 0.000 2.046 54 L HA -0.239 4.101 4.340 0.000 0.000 0.208 54 L C 2.055 178.887 176.870 -0.064 0.000 1.077 54 L CA 1.780 56.494 54.840 -0.210 0.000 0.747 54 L CB -0.260 41.663 42.059 -0.228 0.000 0.896 54 L HN 0.094 nan 8.230 nan 0.000 0.432 55 K N 0.116 120.486 120.400 -0.050 0.000 2.097 55 K HA -0.248 4.072 4.320 0.000 0.000 0.205 55 K C 1.927 178.520 176.600 -0.011 0.000 1.050 55 K CA 1.915 58.197 56.287 -0.010 0.000 0.938 55 K CB -0.444 32.052 32.500 -0.007 0.000 0.718 55 K HN 0.466 nan 8.250 nan 0.000 0.442 56 E N 0.111 120.295 120.200 -0.026 0.000 2.058 56 E HA -0.226 4.124 4.350 0.000 0.000 0.194 56 E C 1.875 178.462 176.600 -0.021 0.000 0.997 56 E CA 1.392 57.780 56.400 -0.021 0.000 0.801 56 E CB -0.286 29.400 29.700 -0.023 0.000 0.746 56 E HN 0.475 nan 8.360 nan 0.000 0.450 57 A N 1.446 124.247 122.820 -0.032 0.000 1.933 57 A HA -0.198 4.122 4.320 0.000 0.000 0.218 57 A C 2.206 179.778 177.584 -0.021 0.000 1.175 57 A CA 1.611 53.630 52.037 -0.030 0.000 0.628 57 A CB -0.552 18.422 19.000 -0.044 0.000 0.814 57 A HN 0.244 nan 8.150 nan 0.000 0.444 58 R N -0.629 119.868 120.500 -0.004 0.000 2.090 58 R HA -0.131 4.210 4.340 0.000 0.000 0.228 58 R C 1.272 177.566 176.300 -0.010 0.000 1.110 58 R CA 1.529 57.627 56.100 -0.003 0.000 0.973 58 R CB -0.284 30.046 30.300 0.051 0.000 0.869 58 R HN 0.375 nan 8.270 nan 0.000 0.440 59 D N 0.463 120.860 120.400 -0.005 0.000 2.178 59 D HA -0.117 4.523 4.640 0.000 0.000 0.201 59 D C 1.809 178.102 176.300 -0.012 0.000 0.980 59 D CA 1.086 55.082 54.000 -0.007 0.000 0.842 59 D CB 0.037 40.834 40.800 -0.004 0.000 0.948 59 D HN 0.315 nan 8.370 nan 0.000 0.472 60 I N 0.619 121.180 120.570 -0.014 0.000 2.333 60 I HA -0.160 4.010 4.170 0.000 0.000 0.246 60 I C 2.425 178.530 176.117 -0.019 0.000 1.106 60 I CA 0.736 62.027 61.300 -0.015 0.000 1.411 60 I CB -0.085 37.906 38.000 -0.014 0.000 1.082 60 I HN -0.102 nan 8.210 nan 0.000 0.420 61 A N 0.297 123.101 122.820 -0.027 0.000 1.877 61 A HA -0.263 4.057 4.320 0.000 0.000 0.216 61 A C 2.269 179.833 177.584 -0.033 0.000 1.186 61 A CA 1.805 53.821 52.037 -0.036 0.000 0.620 61 A CB -0.619 18.348 19.000 -0.055 0.000 0.822 61 A HN 0.289 nan 8.150 nan 0.000 0.443 62 M N 0.220 119.802 119.600 -0.030 0.000 2.082 62 M HA -0.193 4.287 4.480 0.000 0.000 0.258 62 M C 1.416 177.706 176.300 -0.017 0.000 1.071 62 M CA 2.162 57.448 55.300 -0.023 0.000 1.103 62 M CB -0.690 31.900 32.600 -0.017 0.000 1.307 62 M HN 0.418 nan 8.290 nan 0.000 0.409 63 D N -0.706 119.685 120.400 -0.014 0.000 2.144 63 D HA -0.161 4.479 4.640 0.000 0.000 0.199 63 D C 1.993 178.286 176.300 -0.011 0.000 0.984 63 D CA 1.143 55.136 54.000 -0.011 0.000 0.834 63 D CB -0.312 40.483 40.800 -0.009 0.000 0.955 63 D HN 0.538 nan 8.370 nan 0.000 0.465 64 E N 0.004 120.196 120.200 -0.013 0.000 2.085 64 E HA -0.184 4.166 4.350 0.000 0.000 0.194 64 E C 2.066 178.659 176.600 -0.013 0.000 0.994 64 E CA 0.729 57.121 56.400 -0.013 0.000 0.801 64 E CB -0.050 29.641 29.700 -0.015 0.000 0.743 64 E HN 0.192 nan 8.360 nan 0.000 0.453 65 M N 0.531 120.121 119.600 -0.016 0.000 2.067 65 M HA -0.227 4.253 4.480 0.000 0.000 0.260 65 M C 1.965 178.259 176.300 -0.011 0.000 1.069 65 M CA 1.731 57.023 55.300 -0.014 0.000 1.117 65 M CB 0.035 32.624 32.600 -0.018 0.000 1.334 65 M HN -0.110 nan 8.290 nan 0.000 0.407 66 K N -0.167 120.227 120.400 -0.010 0.000 2.103 66 K HA -0.241 4.080 4.320 0.000 0.000 0.207 66 K C 1.929 178.524 176.600 -0.008 0.000 1.048 66 K CA 1.902 58.184 56.287 -0.009 0.000 0.930 66 K CB -0.254 32.241 32.500 -0.009 0.000 0.716 66 K HN 0.525 nan 8.250 nan 0.000 0.444 67 E N 0.959 121.154 120.200 -0.008 0.000 2.106 67 E HA -0.141 4.209 4.350 0.000 0.000 0.192 67 E C 1.998 178.595 176.600 -0.006 0.000 0.984 67 E CA 0.544 56.940 56.400 -0.007 0.000 0.806 67 E CB 0.111 29.807 29.700 -0.006 0.000 0.750 67 E HN 0.220 nan 8.360 nan 0.000 0.458 68 L N 0.378 121.597 121.223 -0.006 0.000 2.027 68 L HA -0.150 4.190 4.340 0.000 0.000 0.206 68 L C 2.605 179.473 176.870 -0.004 0.000 1.074 68 L CA 1.214 56.051 54.840 -0.005 0.000 0.745 68 L CB -0.548 41.508 42.059 -0.005 0.000 0.898 68 L HN 0.260 nan 8.230 nan 0.000 0.433 69 A N -0.032 122.785 122.820 -0.004 0.000 1.892 69 A HA -0.259 4.061 4.320 0.000 0.000 0.218 69 A C 2.268 179.849 177.584 -0.006 0.000 1.188 69 A CA 1.839 53.874 52.037 -0.005 0.000 0.631 69 A CB -0.422 18.574 19.000 -0.006 0.000 0.822 69 A HN 0.331 nan 8.150 nan 0.000 0.447 70 K N -0.709 119.687 120.400 -0.007 0.000 2.097 70 K HA -0.162 4.159 4.320 0.000 0.000 0.206 70 K C 2.257 178.853 176.600 -0.006 0.000 1.049 70 K CA 1.483 57.766 56.287 -0.007 0.000 0.933 70 K CB -0.230 32.266 32.500 -0.007 0.000 0.717 70 K HN 0.635 nan 8.250 nan 0.000 0.442 71 Q N 0.671 120.468 119.800 -0.005 0.000 2.181 71 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 71 Q C 1.293 177.292 176.000 -0.003 0.000 0.980 71 Q CA 1.323 57.124 55.803 -0.004 0.000 0.862 71 Q CB 0.032 28.768 28.738 -0.003 0.000 0.905 71 Q HN 0.205 nan 8.270 nan 0.000 0.429 72 K N -0.795 119.603 120.400 -0.003 0.000 2.458 72 K HA 0.088 4.408 4.320 0.000 0.000 0.194 72 K C 0.597 177.195 176.600 -0.004 0.000 1.024 72 K CA 0.413 56.699 56.287 -0.002 0.000 1.108 72 K CB 0.585 33.086 32.500 0.001 0.000 0.846 72 K HN 0.316 nan 8.250 nan 0.000 0.518 73 G N 1.266 110.063 108.800 -0.006 0.000 2.160 73 G HA2 -0.307 3.653 3.960 0.000 0.000 0.251 73 G HA3 -0.307 3.653 3.960 0.000 0.000 0.251 73 G C 0.089 174.981 174.900 -0.013 0.000 1.008 73 G CA 0.196 45.290 45.100 -0.009 0.000 0.724 73 G HN 0.437 nan 8.290 nan 0.000 0.514 74 A N -0.101 122.710 122.820 -0.014 0.000 2.327 74 A HA 0.659 4.979 4.320 0.000 0.000 0.283 74 A C 1.131 178.702 177.584 -0.022 0.000 1.127 74 A CA 0.391 52.416 52.037 -0.020 0.000 0.810 74 A CB 0.426 19.416 19.000 -0.017 0.000 1.066 74 A HN 0.887 nan 8.150 nan 0.000 0.492 75 N N 0.454 119.137 118.700 -0.029 0.000 2.254 75 N HA 0.382 5.122 4.740 0.000 0.000 0.190 75 N C -0.105 175.389 175.510 -0.026 0.000 1.107 75 N CA 0.670 53.705 53.050 -0.026 0.000 0.869 75 N CB 0.404 38.875 38.487 -0.026 0.000 0.983 75 N HN 0.779 nan 8.380 nan 0.000 0.487 76 A N 0.141 122.942 122.820 -0.031 0.000 2.587 76 A HA 0.762 5.082 4.320 0.000 0.000 0.293 76 A C -1.620 175.950 177.584 -0.023 0.000 1.087 76 A CA -0.781 51.239 52.037 -0.029 0.000 0.692 76 A CB 1.191 20.169 19.000 -0.038 0.000 1.291 76 A HN 0.122 nan 8.150 nan 0.000 0.407 77 I N 1.613 122.175 120.570 -0.014 0.000 2.478 77 I HA 0.523 4.693 4.170 0.000 0.000 0.287 77 I C -0.229 175.890 176.117 0.003 0.000 1.042 77 I CA -0.979 60.319 61.300 -0.004 0.000 1.067 77 I CB 1.911 39.910 38.000 -0.002 0.000 1.233 77 I HN 0.600 nan 8.210 nan 0.000 0.431 78 V N 1.703 121.626 119.914 0.015 0.000 2.994 78 V HA 0.926 5.046 4.120 0.000 0.000 0.318 78 V C 0.864 176.979 176.094 0.034 0.000 1.085 78 V CA -0.270 62.045 62.300 0.025 0.000 0.998 78 V CB 1.325 33.170 31.823 0.036 0.000 1.063 78 V HN 1.066 nan 8.190 nan 0.000 0.447 79 G N 1.129 109.948 108.800 0.031 0.000 2.323 79 G HA2 -0.137 3.824 3.960 0.000 0.000 0.292 79 G HA3 -0.137 3.824 3.960 0.000 0.000 0.292 79 G C -0.077 174.832 174.900 0.015 0.000 1.040 79 G CA 0.180 45.296 45.100 0.026 0.000 0.942 79 G HN 1.345 nan 8.290 nan 0.000 0.506 80 V N 0.387 120.307 119.914 0.010 0.000 2.572 80 V HA 0.451 4.571 4.120 0.000 0.000 0.291 80 V C 0.450 176.542 176.094 -0.004 0.000 1.039 80 V CA 0.252 62.552 62.300 -0.000 0.000 1.055 80 V CB 1.620 33.441 31.823 -0.002 0.000 0.969 80 V HN 0.514 nan 8.190 nan 0.000 0.482 81 D N 3.501 123.892 120.400 -0.015 0.000 2.575 81 D HA 0.600 5.240 4.640 0.000 0.000 0.236 81 D C -0.883 175.387 176.300 -0.050 0.000 1.075 81 D CA -0.260 53.728 54.000 -0.020 0.000 0.860 81 D CB 2.305 43.095 40.800 -0.016 0.000 1.475 81 D HN 0.264 nan 8.370 nan 0.000 0.474 82 V N 2.692 122.568 119.914 -0.063 0.000 2.630 82 V HA 0.552 4.673 4.120 0.000 0.000 0.305 82 V C -0.256 175.718 176.094 -0.200 0.000 1.046 82 V CA -0.707 61.496 62.300 -0.161 0.000 0.934 82 V CB 1.918 33.639 31.823 -0.169 0.000 1.003 82 V HN 0.558 nan 8.190 nan 0.000 0.451 83 D N 1.220 121.413 120.400 -0.345 0.000 2.819 83 D HA 0.480 5.120 4.640 0.000 0.000 0.232 83 D C -1.742 174.308 176.300 -0.417 0.000 1.160 83 D CA -0.182 53.674 54.000 -0.239 0.000 0.858 83 D CB 2.754 43.487 40.800 -0.112 0.000 1.610 83 D HN 0.466 nan 8.370 nan 0.000 0.481 84 Y N 0.667 120.970 120.300 0.004 0.000 2.409 84 Y HA 0.455 5.005 4.550 -0.000 0.000 0.343 84 Y C -0.004 175.903 175.900 0.012 0.000 0.973 84 Y CA -0.760 57.344 58.100 0.007 0.000 1.064 84 Y CB 2.236 40.704 38.460 0.012 0.000 1.207 84 Y HN 0.189 nan 8.280 nan 0.000 0.452 85 E N 1.152 121.440 120.200 0.147 0.000 2.304 85 E HA 0.486 4.836 4.350 0.000 0.000 0.277 85 E C -1.878 174.779 176.600 0.094 0.000 0.898 85 E CA -0.645 55.815 56.400 0.099 0.000 0.764 85 E CB 1.897 31.630 29.700 0.056 0.000 1.216 85 E HN 0.375 nan 8.360 nan 0.000 0.419 86 V N 4.930 124.897 119.914 0.088 0.000 2.439 86 V HA 0.333 4.453 4.120 0.000 0.000 0.271 86 V C 0.541 176.673 176.094 0.063 0.000 1.040 86 V CA -0.106 62.245 62.300 0.084 0.000 1.002 86 V CB 0.366 32.239 31.823 0.082 0.000 1.000 86 V HN 0.550 nan 8.190 nan 0.000 0.477 87 V N 3.071 123.021 119.914 0.061 0.000 3.284 87 V HA 0.621 4.741 4.120 0.000 0.000 0.309 87 V C 0.557 176.681 176.094 0.049 0.000 1.190 87 V CA -1.575 60.752 62.300 0.046 0.000 1.038 87 V CB 1.054 32.899 31.823 0.037 0.000 1.198 87 V HN 0.725 nan 8.190 nan 0.000 0.465 88 R N 1.635 122.158 120.500 0.039 0.000 3.651 88 R HA -0.129 4.211 4.340 0.000 0.000 0.201 88 R C -0.082 176.246 176.300 0.047 0.000 0.627 88 R CA 1.667 57.789 56.100 0.037 0.000 0.952 88 R CB -1.111 29.207 30.300 0.030 0.000 1.005 88 R HN 1.042 nan 8.270 nan 0.000 0.327 89 D N 2.079 122.506 120.400 0.046 0.000 2.772 89 D HA -0.217 4.424 4.640 0.000 0.000 0.233 89 D C 0.748 177.095 176.300 0.077 0.000 1.143 89 D CA 1.008 55.039 54.000 0.052 0.000 0.700 89 D CB -1.268 39.558 40.800 0.044 0.000 1.076 89 D HN 1.019 nan 8.370 nan 0.000 0.430 90 G N -0.588 108.264 108.800 0.087 0.000 2.176 90 G HA2 -0.359 3.602 3.960 0.000 0.000 0.253 90 G HA3 -0.359 3.602 3.960 0.000 0.000 0.253 90 G C 0.480 175.482 174.900 0.169 0.000 0.979 90 G CA 0.499 45.673 45.100 0.124 0.000 0.641 90 G HN 0.445 nan 8.290 nan 0.000 0.530 91 M N 0.408 120.090 119.600 0.136 0.000 2.245 91 M HA 0.463 4.943 4.480 0.000 0.000 0.344 91 M C 0.577 176.940 176.300 0.104 0.000 1.170 91 M CA -0.002 55.375 55.300 0.129 0.000 1.135 91 M CB 1.132 33.786 32.600 0.090 0.000 1.574 91 M HN 0.252 nan 8.290 nan 0.000 0.452 92 L N 3.728 124.997 121.223 0.078 0.000 2.292 92 L HA 0.444 4.784 4.340 0.000 0.000 0.284 92 L C -0.501 176.394 176.870 0.042 0.000 1.065 92 L CA -0.182 54.703 54.840 0.075 0.000 0.806 92 L CB 0.888 42.994 42.059 0.077 0.000 1.175 92 L HN 0.696 nan 8.230 nan 0.000 0.431 93 M N 5.213 124.848 119.600 0.058 0.000 2.264 93 M HA 0.404 4.884 4.480 0.000 0.000 0.352 93 M C -1.355 174.951 176.300 0.011 0.000 1.173 93 M CA -0.577 54.738 55.300 0.025 0.000 1.075 93 M CB 1.563 34.172 32.600 0.016 0.000 1.621 93 M HN 0.388 nan 8.290 nan 0.000 0.457 94 V N 3.852 123.737 119.914 -0.048 0.000 2.444 94 V HA 0.692 4.812 4.120 0.000 0.000 0.294 94 V C -0.273 175.724 176.094 -0.163 0.000 1.022 94 V CA -0.843 61.353 62.300 -0.174 0.000 0.850 94 V CB 1.296 33.034 31.823 -0.141 0.000 0.992 94 V HN 0.932 nan 8.190 nan 0.000 0.426 95 A N 4.629 127.325 122.820 -0.207 0.000 2.343 95 A HA 0.923 5.243 4.320 0.000 0.000 0.316 95 A C -0.575 176.916 177.584 -0.155 0.000 1.104 95 A CA -0.624 51.330 52.037 -0.138 0.000 0.768 95 A CB 1.842 20.784 19.000 -0.097 0.000 1.213 95 A HN 1.480 nan 8.150 nan 0.000 0.456 96 V N 0.973 120.823 119.914 -0.106 0.000 2.604 96 V HA 0.941 5.061 4.120 0.000 0.000 0.305 96 V C -0.257 175.804 176.094 -0.055 0.000 1.043 96 V CA -0.049 62.198 62.300 -0.088 0.000 0.888 96 V CB 1.261 33.038 31.823 -0.078 0.000 0.995 96 V HN 1.383 nan 8.190 nan 0.000 0.429 97 S N 2.663 118.337 115.700 -0.044 0.000 2.570 97 S HA 1.050 5.520 4.470 0.000 0.000 0.286 97 S C -0.111 174.480 174.600 -0.015 0.000 1.099 97 S CA -0.154 58.030 58.200 -0.026 0.000 0.913 97 S CB 1.746 64.932 63.200 -0.024 0.000 1.085 97 S HN 2.122 nan 8.310 nan 0.000 0.480 98 G N 0.090 108.887 108.800 -0.004 0.000 2.550 98 G HA2 0.561 4.521 3.960 0.000 0.000 0.293 98 G HA3 0.561 4.521 3.960 0.000 0.000 0.293 98 G C -1.546 173.367 174.900 0.021 0.000 1.402 98 G CA -0.697 44.408 45.100 0.008 0.000 0.784 98 G HN 0.764 nan 8.290 nan 0.000 0.482 99 T N 1.050 115.628 114.554 0.040 0.000 2.749 99 T HA 0.626 4.976 4.350 0.000 0.000 0.287 99 T C 0.518 175.249 174.700 0.051 0.000 0.970 99 T CA 0.268 62.408 62.100 0.067 0.000 0.980 99 T CB 1.245 70.188 68.868 0.125 0.000 0.924 99 T HN 1.062 nan 8.240 nan 0.000 0.456 100 A N 3.476 126.319 122.820 0.038 0.000 2.409 100 A HA 0.647 4.967 4.320 0.000 0.000 0.262 100 A C 0.355 177.940 177.584 0.001 0.000 1.113 100 A CA -0.510 51.536 52.037 0.014 0.000 0.790 100 A CB -0.080 18.925 19.000 0.009 0.000 1.046 100 A HN 0.925 nan 8.150 nan 0.000 0.496 101 V N 0.153 120.042 119.914 -0.042 0.000 3.078 101 V HA 0.867 4.988 4.120 0.000 0.000 0.311 101 V C -0.512 175.524 176.094 -0.097 0.000 1.138 101 V CA -1.264 60.969 62.300 -0.112 0.000 1.007 101 V CB 1.788 33.482 31.823 -0.214 0.000 1.045 101 V HN 0.915 nan 8.190 nan 0.000 0.432 102 R N 1.781 122.211 120.500 -0.117 0.000 2.294 102 R HA 0.829 5.169 4.340 0.000 0.000 0.319 102 R C -0.525 175.708 176.300 -0.112 0.000 0.984 102 R CA -0.305 55.742 56.100 -0.089 0.000 0.861 102 R CB 0.833 31.093 30.300 -0.067 0.000 1.104 102 R HN 0.926 nan 8.270 nan 0.000 0.451 103 I N 0.000 120.520 120.570 -0.083 0.000 2.984 103 I HA 0.000 4.170 4.170 0.000 0.000 0.288 103 I CA 0.000 61.255 61.300 -0.074 0.000 1.566 103 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494