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 1wq8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRPFLEVHER SAcQARETLV PILQEYPDEI SDIFRPSCVA VLRcSGCcTD DATA SEQUENCE ESLKcTPVGK HTVDIQIMRV NPRTQSSKME VMKFTEHTAc EcRPRRKQG 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.113 176.094 0.032 0.000 1.182 2 V CA 0.000 62.316 62.300 0.027 0.000 1.235 2 V CB 0.000 31.841 31.823 0.030 0.000 1.184 3 R N 4.636 125.157 120.500 0.034 0.000 2.449 3 R HA 0.392 4.732 4.340 0.000 0.000 0.296 3 R C -2.329 174.005 176.300 0.057 0.000 1.047 3 R CA -1.067 55.054 56.100 0.035 0.000 1.018 3 R CB 0.896 31.212 30.300 0.026 0.000 0.962 3 R HN 0.459 nan 8.270 nan 0.000 0.428 4 P HA -0.052 nan 4.420 nan 0.000 0.269 4 P C -0.007 177.368 177.300 0.126 0.000 1.209 4 P CA -0.170 62.984 63.100 0.090 0.000 0.776 4 P CB 0.347 32.086 31.700 0.065 0.000 0.876 5 F N 2.943 122.908 119.950 0.025 0.000 2.087 5 F HA -0.237 4.291 4.527 0.001 0.000 0.299 5 F C 1.712 177.549 175.800 0.061 0.000 1.100 5 F CA 1.748 59.773 58.000 0.042 0.000 1.226 5 F CB -0.760 38.256 39.000 0.027 0.000 0.983 5 F HN 0.168 nan 8.300 nan 0.000 0.479 6 L N -0.011 121.183 121.223 -0.048 0.000 2.042 6 L HA -0.241 4.100 4.340 0.000 0.000 0.210 6 L C 2.537 179.329 176.870 -0.129 0.000 1.076 6 L CA 2.059 56.807 54.840 -0.152 0.000 0.749 6 L CB -0.958 41.092 42.059 -0.015 0.000 0.893 6 L HN 0.301 nan 8.230 nan 0.000 0.432 7 E N 0.224 120.385 120.200 -0.065 0.000 2.072 7 E HA -0.167 4.184 4.350 0.000 0.000 0.191 7 E C 2.237 178.796 176.600 -0.068 0.000 0.985 7 E CA 1.181 57.553 56.400 -0.047 0.000 0.801 7 E CB 0.157 29.848 29.700 -0.016 0.000 0.750 7 E HN 0.233 nan 8.360 nan 0.000 0.452 8 V N 1.310 121.175 119.914 -0.082 0.000 2.261 8 V HA -0.275 3.846 4.120 0.000 0.000 0.246 8 V C 2.541 178.546 176.094 -0.149 0.000 1.047 8 V CA 2.182 64.430 62.300 -0.086 0.000 1.015 8 V CB -0.795 31.006 31.823 -0.038 0.000 0.642 8 V HN 0.495 nan 8.190 nan 0.000 0.446 9 H N -0.019 118.829 119.070 -0.370 0.000 2.353 9 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 9 H C 2.464 177.666 175.328 -0.210 0.000 1.090 9 H CA 2.139 57.963 56.048 -0.373 0.000 1.327 9 H CB 0.154 29.505 29.762 -0.686 0.000 1.383 9 H HN 0.602 nan 8.280 nan 0.000 0.508 10 E N 0.013 120.178 120.200 -0.058 0.000 2.077 10 E HA -0.172 4.178 4.350 0.000 0.000 0.193 10 E C 2.181 178.745 176.600 -0.060 0.000 0.989 10 E CA 0.673 57.051 56.400 -0.037 0.000 0.800 10 E CB 0.208 29.888 29.700 -0.033 0.000 0.746 10 E HN 0.207 nan 8.360 nan 0.000 0.452 11 R N 0.112 120.568 120.500 -0.073 0.000 2.119 11 R HA -0.006 4.334 4.340 0.000 0.000 0.222 11 R C 2.491 178.743 176.300 -0.080 0.000 1.088 11 R CA 1.244 57.307 56.100 -0.063 0.000 0.984 11 R CB -0.562 29.708 30.300 -0.050 0.000 0.884 11 R HN 0.252 nan 8.270 nan 0.000 0.447 12 S N -0.091 115.535 115.700 -0.124 0.000 2.562 12 S HA 0.236 4.706 4.470 0.000 0.000 0.221 12 S C 1.033 175.547 174.600 -0.143 0.000 0.975 12 S CA 0.041 58.162 58.200 -0.132 0.000 0.918 12 S CB 0.016 63.119 63.200 -0.162 0.000 0.772 12 S HN 0.232 nan 8.310 nan 0.000 0.531 13 A N 1.240 123.969 122.820 -0.150 0.000 2.466 13 A HA 0.355 4.676 4.320 0.000 0.000 0.238 13 A C 0.704 178.253 177.584 -0.058 0.000 1.074 13 A CA -0.266 51.704 52.037 -0.111 0.000 0.774 13 A CB -0.416 18.546 19.000 -0.064 0.000 1.015 13 A HN 0.720 nan 8.150 nan 0.000 0.498 14 c N 3.217 121.793 118.600 -0.040 0.000 2.592 14 c HA 0.448 5.019 4.570 0.000 0.000 0.408 14 c C 0.298 174.381 174.090 -0.011 0.000 1.436 14 c CA 0.737 57.054 56.329 -0.019 0.000 1.595 14 c CB -2.107 40.396 42.510 -0.012 0.000 2.487 14 c HN 0.955 nan 8.230 nan 0.000 0.610 15 Q N 4.822 124.620 119.800 -0.002 0.000 2.874 15 Q HA 0.578 4.918 4.340 0.000 0.000 0.303 15 Q C -1.391 174.622 176.000 0.021 0.000 0.876 15 Q CA -0.811 54.995 55.803 0.005 0.000 0.765 15 Q CB 1.147 29.881 28.738 -0.005 0.000 1.478 15 Q HN 0.857 nan 8.270 nan 0.000 0.434 16 A N 1.276 124.112 122.820 0.028 0.000 2.366 16 A HA 0.670 4.991 4.320 0.000 0.000 0.272 16 A C -0.243 177.350 177.584 0.016 0.000 1.135 16 A CA -0.095 51.967 52.037 0.042 0.000 0.804 16 A CB 0.167 19.199 19.000 0.054 0.000 1.064 16 A HN 0.726 nan 8.150 nan 0.000 0.499 17 R N 1.778 122.282 120.500 0.007 0.000 2.764 17 R HA 0.493 4.833 4.340 0.000 0.000 0.270 17 R C -0.728 175.559 176.300 -0.022 0.000 1.014 17 R CA -0.808 55.287 56.100 -0.009 0.000 0.904 17 R CB 0.892 31.184 30.300 -0.012 0.000 1.236 17 R HN 0.643 nan 8.270 nan 0.000 0.466 18 E N 1.393 121.577 120.200 -0.026 0.000 2.480 18 E HA 0.062 4.413 4.350 0.000 0.000 0.258 18 E C -1.016 175.556 176.600 -0.046 0.000 0.984 18 E CA 0.589 56.966 56.400 -0.039 0.000 0.930 18 E CB 0.683 30.362 29.700 -0.036 0.000 0.936 18 E HN 0.513 nan 8.360 nan 0.000 0.466 19 T N 4.908 119.423 114.554 -0.064 0.000 2.912 19 T HA 0.334 4.684 4.350 0.000 0.000 0.299 19 T C -0.385 174.266 174.700 -0.082 0.000 1.052 19 T CA -0.703 61.357 62.100 -0.067 0.000 0.996 19 T CB 0.785 69.608 68.868 -0.074 0.000 1.070 19 T HN 0.382 nan 8.240 nan 0.000 0.465 20 L N 2.603 123.786 121.223 -0.068 0.000 2.290 20 L HA 0.575 4.915 4.340 0.000 0.000 0.284 20 L C -0.508 176.319 176.870 -0.072 0.000 1.078 20 L CA -0.734 54.061 54.840 -0.075 0.000 0.815 20 L CB 0.876 42.904 42.059 -0.052 0.000 1.162 20 L HN 0.336 nan 8.230 nan 0.000 0.435 21 V N 4.998 124.855 119.914 -0.095 0.000 2.349 21 V HA 0.290 4.411 4.120 0.000 0.000 0.284 21 V C -2.185 173.891 176.094 -0.029 0.000 1.014 21 V CA -1.788 60.477 62.300 -0.059 0.000 0.826 21 V CB 1.522 33.310 31.823 -0.058 0.000 1.009 21 V HN 0.586 nan 8.190 nan 0.000 0.431 22 P HA 0.222 nan 4.420 nan 0.000 0.266 22 P C 1.180 178.525 177.300 0.075 0.000 1.195 22 P CA 0.154 63.271 63.100 0.028 0.000 0.768 22 P CB 0.887 32.604 31.700 0.028 0.000 0.838 23 I N 1.972 122.587 120.570 0.075 0.000 2.286 23 I HA -0.232 3.938 4.170 0.000 0.000 0.248 23 I C 1.970 178.103 176.117 0.027 0.000 1.115 23 I CA 1.309 62.654 61.300 0.076 0.000 1.392 23 I CB -0.308 37.556 38.000 -0.227 0.000 1.065 23 I HN 0.373 nan 8.210 nan 0.000 0.418 24 L N 0.520 121.763 121.223 0.034 0.000 2.275 24 L HA -0.216 4.125 4.340 0.000 0.000 0.215 24 L C 2.397 179.284 176.870 0.029 0.000 1.119 24 L CA 1.698 56.572 54.840 0.057 0.000 0.790 24 L CB -0.709 41.399 42.059 0.082 0.000 0.919 24 L HN 0.279 nan 8.230 nan 0.000 0.443 25 Q N -1.008 118.800 119.800 0.014 0.000 2.096 25 Q HA -0.232 4.108 4.340 0.000 0.000 0.197 25 Q C 2.046 177.998 176.000 -0.080 0.000 0.964 25 Q CA 1.477 57.271 55.803 -0.015 0.000 0.838 25 Q CB 0.069 28.804 28.738 -0.004 0.000 0.906 25 Q HN 0.510 nan 8.270 nan 0.000 0.444 26 E N -0.557 119.572 120.200 -0.119 0.000 2.107 26 E HA -0.105 4.246 4.350 0.000 0.000 0.191 26 E C -0.482 175.690 176.600 -0.713 0.000 0.982 26 E CA 0.977 57.139 56.400 -0.396 0.000 0.809 26 E CB 0.210 29.654 29.700 -0.427 0.000 0.756 26 E HN 0.396 nan 8.360 nan 0.000 0.459 27 Y N -0.951 119.282 120.300 -0.113 0.000 2.787 27 Y HA 0.299 4.849 4.550 0.000 0.000 0.352 27 Y C -2.009 173.859 175.900 -0.054 0.000 1.027 27 Y CA -2.283 55.751 58.100 -0.110 0.000 1.219 27 Y CB 1.699 40.057 38.460 -0.170 0.000 1.110 27 Y HN 0.059 nan 8.280 nan 0.000 0.614 28 P HA -0.152 nan 4.420 nan 0.000 0.221 28 P C 0.736 178.079 177.300 0.073 0.000 1.145 28 P CA 1.524 64.653 63.100 0.049 0.000 0.795 28 P CB 0.413 32.125 31.700 0.020 0.000 0.775 29 D N -0.930 119.526 120.400 0.093 0.000 2.323 29 D HA -0.051 4.589 4.640 0.000 0.000 0.209 29 D C 0.608 176.966 176.300 0.096 0.000 0.973 29 D CA 0.705 54.753 54.000 0.081 0.000 0.874 29 D CB -0.164 40.678 40.800 0.070 0.000 0.930 29 D HN 0.208 nan 8.370 nan 0.000 0.521 30 E N 1.368 121.647 120.200 0.133 0.000 2.467 30 E HA 0.030 4.381 4.350 0.000 0.000 0.321 30 E C 1.537 178.268 176.600 0.218 0.000 1.388 30 E CA -0.105 56.414 56.400 0.198 0.000 1.508 30 E CB -0.277 29.556 29.700 0.223 0.000 1.250 30 E HN 0.536 nan 8.360 nan 0.000 0.500 31 I N -3.073 117.578 120.570 0.134 0.000 3.419 31 I HA -0.001 4.169 4.170 0.000 0.000 0.286 31 I C 1.281 177.445 176.117 0.078 0.000 1.268 31 I CA 0.295 61.658 61.300 0.104 0.000 1.414 31 I CB 0.301 38.341 38.000 0.067 0.000 1.074 31 I HN -0.097 nan 8.210 nan 0.000 0.457 32 S N 0.133 115.870 115.700 0.063 0.000 2.506 32 S HA 0.140 4.610 4.470 0.000 0.000 0.230 32 S C 0.482 175.054 174.600 -0.046 0.000 1.066 32 S CA -0.062 58.144 58.200 0.010 0.000 0.940 32 S CB -0.026 63.174 63.200 -0.001 0.000 0.818 32 S HN 0.413 nan 8.310 nan 0.000 0.518 33 D N 0.944 121.278 120.400 -0.110 0.000 2.383 33 D HA 0.406 5.046 4.640 0.000 0.000 0.248 33 D C -0.250 175.786 176.300 -0.440 0.000 1.170 33 D CA -0.215 53.592 54.000 -0.322 0.000 0.977 33 D CB 0.698 41.192 40.800 -0.510 0.000 1.120 33 D HN 0.109 nan 8.370 nan 0.000 0.481 34 I N 0.488 120.772 120.570 -0.476 0.000 2.392 34 I HA 0.286 4.456 4.170 0.000 0.000 0.295 34 I C -0.507 175.282 176.117 -0.547 0.000 0.985 34 I CA -0.514 60.589 61.300 -0.329 0.000 1.221 34 I CB 0.688 38.590 38.000 -0.162 0.000 1.366 34 I HN 0.049 nan 8.210 nan 0.000 0.467 35 F N 4.876 124.841 119.950 0.026 0.000 2.532 35 F HA 0.599 5.126 4.527 0.000 0.000 0.321 35 F C -0.056 175.761 175.800 0.027 0.000 1.089 35 F CA -0.882 57.137 58.000 0.032 0.000 0.926 35 F CB 1.527 40.560 39.000 0.055 0.000 1.168 35 F HN 0.201 nan 8.300 nan 0.000 0.459 36 R N 2.780 123.401 120.500 0.202 0.000 2.451 36 R HA 0.411 4.751 4.340 0.000 0.000 0.307 36 R C -2.890 173.477 176.300 0.111 0.000 0.965 36 R CA -2.067 54.103 56.100 0.117 0.000 0.865 36 R CB 1.638 31.976 30.300 0.063 0.000 1.174 36 R HN 0.318 nan 8.270 nan 0.000 0.455 37 P HA 0.058 nan 4.420 nan 0.000 0.274 37 P C 0.506 177.870 177.300 0.107 0.000 1.256 37 P CA -0.257 62.882 63.100 0.064 0.000 0.795 37 P CB 0.767 32.477 31.700 0.016 0.000 1.038 38 S N -0.977 114.780 115.700 0.096 0.000 2.527 38 S HA 0.050 4.520 4.470 0.000 0.000 0.222 38 S C 1.027 175.668 174.600 0.068 0.000 0.985 38 S CA 0.105 58.383 58.200 0.130 0.000 0.921 38 S CB -1.213 62.055 63.200 0.113 0.000 0.772 38 S HN 0.752 nan 8.310 nan 0.000 0.529 39 C N 0.146 119.455 119.300 0.015 0.000 3.171 39 C HA 0.948 5.408 4.460 0.000 0.000 0.308 39 C C -0.443 174.475 174.990 -0.120 0.000 1.334 39 C CA -0.571 58.423 59.018 -0.040 0.000 1.473 39 C CB 1.218 28.938 27.740 -0.033 0.000 1.866 39 C HN 0.597 nan 8.230 nan 0.000 0.465 40 V N -0.847 118.923 119.914 -0.240 0.000 3.001 40 V HA 0.980 5.100 4.120 0.000 0.000 0.314 40 V C -0.066 175.864 176.094 -0.274 0.000 1.099 40 V CA -0.222 61.874 62.300 -0.341 0.000 0.989 40 V CB 1.370 32.755 31.823 -0.730 0.000 1.040 40 V HN 2.007 nan 8.190 nan 0.000 0.434 41 A N 2.669 125.356 122.820 -0.222 0.000 2.273 41 A HA 0.899 5.219 4.320 0.000 0.000 0.315 41 A C -0.272 177.216 177.584 -0.161 0.000 1.256 41 A CA -0.044 51.898 52.037 -0.157 0.000 0.851 41 A CB 0.715 19.653 19.000 -0.103 0.000 1.172 41 A HN 2.226 nan 8.150 nan 0.000 0.508 42 V N 0.585 120.409 119.914 -0.150 0.000 3.167 42 V HA 0.689 4.809 4.120 0.000 0.000 0.310 42 V C -0.444 175.598 176.094 -0.088 0.000 1.207 42 V CA -1.211 61.020 62.300 -0.115 0.000 1.059 42 V CB 1.400 33.143 31.823 -0.133 0.000 1.079 42 V HN 0.660 nan 8.190 nan 0.000 0.446 43 L N 2.630 123.824 121.223 -0.048 0.000 2.360 43 L HA 0.622 4.962 4.340 0.000 0.000 0.276 43 L C 0.176 176.982 176.870 -0.107 0.000 1.121 43 L CA -0.162 54.657 54.840 -0.035 0.000 0.845 43 L CB 0.433 42.508 42.059 0.026 0.000 1.143 43 L HN 0.630 nan 8.230 nan 0.000 0.452 44 R N 1.605 122.039 120.500 -0.109 0.000 2.771 44 R HA 0.385 4.725 4.340 0.000 0.000 0.274 44 R C -1.313 175.028 176.300 0.069 0.000 0.987 44 R CA -0.718 55.264 56.100 -0.197 0.000 0.908 44 R CB 1.799 31.946 30.300 -0.256 0.000 1.213 44 R HN 0.545 nan 8.270 nan 0.000 0.468 45 c N 2.144 120.947 118.600 0.337 0.000 2.629 45 c HA 0.473 5.044 4.570 0.000 0.000 0.410 45 c C 0.723 174.871 174.090 0.097 0.000 1.339 45 c CA -0.030 56.416 56.329 0.195 0.000 1.810 45 c CB -0.729 41.883 42.510 0.171 0.000 2.549 45 c HN 0.753 nan 8.230 nan 0.000 0.589 46 S N 2.358 118.084 115.700 0.044 0.000 2.547 46 S HA 0.915 5.385 4.470 0.000 0.000 0.270 46 S C -0.802 173.796 174.600 -0.003 0.000 1.150 46 S CA 0.036 58.246 58.200 0.017 0.000 0.850 46 S CB 1.631 64.835 63.200 0.007 0.000 1.118 46 S HN 1.855 nan 8.310 nan 0.000 0.461 47 G N -0.205 108.586 108.800 -0.014 0.000 2.339 47 G HA2 0.415 4.375 3.960 0.000 0.000 0.302 47 G HA3 0.415 4.375 3.960 0.000 0.000 0.302 47 G C -0.790 174.088 174.900 -0.037 0.000 1.425 47 G CA -0.249 44.830 45.100 -0.035 0.000 0.899 47 G HN 1.982 nan 8.290 nan 0.000 0.619 48 C N 0.156 119.420 119.300 -0.059 0.000 2.225 48 C HA 0.663 5.123 4.460 0.000 0.000 0.328 48 C C 1.240 176.198 174.990 -0.052 0.000 1.187 48 C CA -1.414 57.574 59.018 -0.051 0.000 1.665 48 C CB -1.185 26.521 27.740 -0.058 0.000 2.253 48 C HN 0.823 nan 8.230 nan 0.000 0.497 49 c N 3.958 122.543 118.600 -0.025 0.000 2.657 49 c HA 0.129 4.699 4.570 0.000 0.000 0.420 49 c C 2.270 176.365 174.090 0.008 0.000 1.323 49 c CA 0.486 56.810 56.329 -0.008 0.000 1.894 49 c CB -0.238 42.273 42.510 0.000 0.000 2.681 49 c HN 1.014 nan 8.230 nan 0.000 0.613 50 T N 0.765 115.340 114.554 0.035 0.000 2.699 50 T HA -0.174 4.176 4.350 0.000 0.000 0.268 50 T C 0.706 175.435 174.700 0.049 0.000 1.036 50 T CA 1.599 63.741 62.100 0.071 0.000 1.147 50 T CB -0.250 68.680 68.868 0.104 0.000 0.862 50 T HN 0.799 nan 8.240 nan 0.000 0.446 51 D N 1.322 121.742 120.400 0.033 0.000 2.365 51 D HA 0.082 4.722 4.640 0.000 0.000 0.237 51 D C 0.785 177.096 176.300 0.017 0.000 1.190 51 D CA -0.116 53.899 54.000 0.025 0.000 0.867 51 D CB 0.784 41.595 40.800 0.019 0.000 1.050 51 D HN 0.319 nan 8.370 nan 0.000 0.491 52 E N 1.344 121.555 120.200 0.018 0.000 2.396 52 E HA -0.158 4.193 4.350 0.000 0.000 0.200 52 E C 1.547 178.151 176.600 0.008 0.000 1.023 52 E CA 0.791 57.198 56.400 0.012 0.000 0.857 52 E CB 0.183 29.891 29.700 0.013 0.000 0.775 52 E HN 0.494 nan 8.360 nan 0.000 0.525 53 S N -0.032 115.673 115.700 0.008 0.000 2.501 53 S HA 0.054 4.524 4.470 0.000 0.000 0.220 53 S C 0.908 175.511 174.600 0.004 0.000 0.997 53 S CA -0.138 58.066 58.200 0.006 0.000 0.919 53 S CB -0.013 63.191 63.200 0.006 0.000 0.778 53 S HN 0.029 nan 8.310 nan 0.000 0.523 54 L N 1.377 122.602 121.223 0.004 0.000 2.399 54 L HA 0.553 4.894 4.340 0.000 0.000 0.266 54 L C -0.020 176.849 176.870 -0.000 0.000 1.114 54 L CA -0.787 54.053 54.840 0.002 0.000 0.804 54 L CB 0.907 42.967 42.059 0.003 0.000 1.146 54 L HN 0.052 nan 8.230 nan 0.000 0.451 55 K N 1.078 121.476 120.400 -0.002 0.000 2.182 55 K HA 0.281 4.601 4.320 0.000 0.000 0.262 55 K C -0.985 175.612 176.600 -0.005 0.000 0.957 55 K CA -0.437 55.848 56.287 -0.003 0.000 0.842 55 K CB 1.511 34.010 32.500 -0.002 0.000 1.099 55 K HN 0.603 nan 8.250 nan 0.000 0.438 56 c N 4.886 123.485 118.600 -0.002 0.000 2.540 56 c HA 0.511 5.081 4.570 0.000 0.000 0.377 56 c C -0.079 174.009 174.090 -0.003 0.000 1.274 56 c CA 0.176 56.504 56.329 -0.002 0.000 1.718 56 c CB -1.835 40.676 42.510 0.003 0.000 2.391 56 c HN 0.792 nan 8.230 nan 0.000 0.565 57 T N 5.299 119.839 114.554 -0.024 0.000 2.906 57 T HA 0.719 5.069 4.350 0.000 0.000 0.295 57 T C -3.067 171.564 174.700 -0.116 0.000 1.061 57 T CA -1.627 60.439 62.100 -0.057 0.000 1.000 57 T CB 2.085 70.923 68.868 -0.051 0.000 1.103 57 T HN 0.534 nan 8.240 nan 0.000 0.486 58 P HA 0.245 nan 4.420 nan 0.000 0.276 58 P C 0.692 177.872 177.300 -0.200 0.000 1.230 58 P CA -0.447 62.439 63.100 -0.356 0.000 0.776 58 P CB 1.356 32.491 31.700 -0.943 0.000 0.888 59 V N -0.272 119.563 119.914 -0.132 0.000 3.432 59 V HA 0.593 4.713 4.120 0.000 0.000 0.298 59 V C 0.441 176.496 176.094 -0.065 0.000 1.464 59 V CA 0.232 62.484 62.300 -0.081 0.000 1.046 59 V CB 0.245 32.036 31.823 -0.054 0.000 0.887 59 V HN 0.647 nan 8.190 nan 0.000 0.441 60 G N 1.038 109.793 108.800 -0.074 0.000 2.753 60 G HA2 0.676 4.636 3.960 0.000 0.000 0.297 60 G HA3 0.676 4.636 3.960 0.000 0.000 0.297 60 G C -1.318 173.574 174.900 -0.012 0.000 1.430 60 G CA -0.551 44.525 45.100 -0.039 0.000 1.040 60 G HN 0.513 nan 8.290 nan 0.000 0.530 61 K N 0.667 121.089 120.400 0.036 0.000 2.579 61 K HA 0.664 4.984 4.320 0.000 0.000 0.284 61 K C -1.380 175.345 176.600 0.208 0.000 0.990 61 K CA -1.000 55.373 56.287 0.143 0.000 0.880 61 K CB 1.923 34.520 32.500 0.162 0.000 1.488 61 K HN 0.982 nan 8.250 nan 0.000 0.425 62 H N -2.053 117.057 119.070 0.067 0.000 2.942 62 H HA 0.585 5.141 4.556 0.000 0.000 0.316 62 H C -1.331 174.031 175.328 0.058 0.000 1.323 62 H CA -1.051 55.027 56.048 0.049 0.000 1.144 62 H CB 2.044 31.830 29.762 0.040 0.000 1.866 62 H HN 0.858 nan 8.280 nan 0.000 0.545 63 T N -0.126 114.344 114.554 -0.139 0.000 2.885 63 T HA 0.576 4.926 4.350 0.000 0.000 0.285 63 T C -0.234 174.284 174.700 -0.303 0.000 1.019 63 T CA -0.473 61.520 62.100 -0.179 0.000 1.010 63 T CB 1.548 70.385 68.868 -0.051 0.000 1.022 63 T HN 0.847 nan 8.240 nan 0.000 0.466 64 V N -0.802 118.997 119.914 -0.191 0.000 2.680 64 V HA 0.683 4.804 4.120 0.000 0.000 0.309 64 V C -1.153 174.955 176.094 0.023 0.000 1.052 64 V CA -1.017 61.210 62.300 -0.122 0.000 0.908 64 V CB 1.988 33.738 31.823 -0.122 0.000 1.001 64 V HN 0.906 nan 8.190 nan 0.000 0.431 65 D N 3.712 124.129 120.400 0.027 0.000 2.233 65 D HA 0.639 5.279 4.640 0.000 0.000 0.240 65 D C -0.553 175.797 176.300 0.083 0.000 1.074 65 D CA 0.129 54.169 54.000 0.066 0.000 0.838 65 D CB 2.392 43.211 40.800 0.032 0.000 1.124 65 D HN 0.561 nan 8.370 nan 0.000 0.475 66 I N 1.466 122.124 120.570 0.146 0.000 2.569 66 I HA 0.128 4.298 4.170 0.000 0.000 0.296 66 I C 0.333 176.513 176.117 0.105 0.000 1.028 66 I CA -0.832 60.535 61.300 0.111 0.000 1.082 66 I CB 2.238 40.304 38.000 0.110 0.000 1.264 66 I HN -0.012 nan 8.210 nan 0.000 0.429 67 Q N 5.278 125.116 119.800 0.062 0.000 2.288 67 Q HA 0.440 4.780 4.340 0.000 0.000 0.258 67 Q C -0.935 175.109 176.000 0.073 0.000 0.957 67 Q CA -0.075 55.764 55.803 0.059 0.000 0.919 67 Q CB 1.529 30.290 28.738 0.038 0.000 1.185 67 Q HN 0.332 nan 8.270 nan 0.000 0.408 68 I N 2.509 123.137 120.570 0.098 0.000 2.785 68 I HA 0.368 4.538 4.170 0.000 0.000 0.302 68 I C -0.236 175.961 176.117 0.133 0.000 1.069 68 I CA -0.854 60.523 61.300 0.128 0.000 1.045 68 I CB 1.919 40.026 38.000 0.178 0.000 1.236 68 I HN 0.642 nan 8.210 nan 0.000 0.429 69 M N 5.369 125.054 119.600 0.141 0.000 2.180 69 M HA 0.391 4.871 4.480 0.000 0.000 0.350 69 M C -0.486 175.895 176.300 0.136 0.000 1.125 69 M CA -0.483 54.880 55.300 0.106 0.000 1.031 69 M CB 1.081 33.719 32.600 0.063 0.000 1.623 69 M HN 0.564 nan 8.290 nan 0.000 0.451 70 R N 4.415 124.958 120.500 0.073 0.000 2.294 70 R HA 0.627 4.968 4.340 0.000 0.000 0.319 70 R C -1.958 174.265 176.300 -0.128 0.000 0.984 70 R CA -0.515 55.547 56.100 -0.064 0.000 0.861 70 R CB 1.250 31.540 30.300 -0.016 0.000 1.104 70 R HN 0.638 nan 8.270 nan 0.000 0.451 71 V N 4.959 124.737 119.914 -0.226 0.000 2.448 71 V HA 0.167 4.287 4.120 0.000 0.000 0.295 71 V C -0.031 175.958 176.094 -0.176 0.000 1.025 71 V CA -1.074 61.134 62.300 -0.154 0.000 0.859 71 V CB 1.512 33.266 31.823 -0.114 0.000 0.988 71 V HN 0.757 nan 8.190 nan 0.000 0.431 72 N N 7.656 126.287 118.700 -0.116 0.000 2.438 72 N HA 0.117 4.857 4.740 0.000 0.000 0.267 72 N C -1.285 174.173 175.510 -0.086 0.000 1.222 72 N CA -1.392 51.598 53.050 -0.099 0.000 0.930 72 N CB 1.805 40.253 38.487 -0.066 0.000 1.083 72 N HN 0.357 nan 8.380 nan 0.000 0.476 73 P HA -0.138 nan 4.420 nan 0.000 0.222 73 P C 0.746 178.019 177.300 -0.046 0.000 1.147 73 P CA 1.195 64.254 63.100 -0.068 0.000 0.790 73 P CB 0.348 32.007 31.700 -0.067 0.000 0.780 74 R N -0.034 120.442 120.500 -0.041 0.000 2.105 74 R HA 0.061 4.401 4.340 0.000 0.000 0.214 74 R C 2.123 178.406 176.300 -0.027 0.000 1.091 74 R CA 1.564 57.646 56.100 -0.030 0.000 1.007 74 R CB -1.655 28.629 30.300 -0.026 0.000 0.912 74 R HN 0.103 nan 8.270 nan 0.000 0.450 75 T N -2.879 111.657 114.554 -0.031 0.000 3.037 75 T HA 0.083 4.433 4.350 0.000 0.000 0.251 75 T C 0.681 175.364 174.700 -0.028 0.000 1.079 75 T CA -0.116 61.969 62.100 -0.026 0.000 1.067 75 T CB 0.257 69.110 68.868 -0.025 0.000 0.948 75 T HN 0.207 nan 8.240 nan 0.000 0.496 76 Q N 0.397 120.175 119.800 -0.036 0.000 2.416 76 Q HA -0.151 4.190 4.340 0.000 0.000 0.235 76 Q C 0.202 176.181 176.000 -0.034 0.000 0.773 76 Q CA 0.969 56.750 55.803 -0.036 0.000 1.286 76 Q CB -2.430 26.292 28.738 -0.027 0.000 1.556 76 Q HN 0.702 nan 8.270 nan 0.000 0.650 77 S N 0.041 115.720 115.700 -0.035 0.000 2.549 77 S HA 0.401 4.872 4.470 0.000 0.000 0.279 77 S C 0.173 174.751 174.600 -0.036 0.000 1.321 77 S CA 0.027 58.209 58.200 -0.030 0.000 1.054 77 S CB 0.817 64.001 63.200 -0.027 0.000 0.899 77 S HN 0.251 nan 8.310 nan 0.000 0.497 78 S N 3.649 119.333 115.700 -0.026 0.000 2.565 78 S HA 0.592 5.062 4.470 0.000 0.000 0.290 78 S C -0.556 174.035 174.600 -0.015 0.000 1.150 78 S CA -0.815 57.371 58.200 -0.023 0.000 1.058 78 S CB 1.273 64.465 63.200 -0.013 0.000 1.032 78 S HN 0.745 nan 8.310 nan 0.000 0.510 79 K N 1.855 122.250 120.400 -0.009 0.000 2.550 79 K HA 0.359 4.680 4.320 0.000 0.000 0.252 79 K C -1.356 175.255 176.600 0.018 0.000 0.943 79 K CA -0.628 55.660 56.287 0.001 0.000 0.806 79 K CB 0.820 33.317 32.500 -0.005 0.000 1.289 79 K HN 0.436 nan 8.250 nan 0.000 0.435 80 M N 3.400 123.012 119.600 0.021 0.000 2.274 80 M HA 0.285 4.765 4.480 0.000 0.000 0.344 80 M C -0.082 176.239 176.300 0.035 0.000 1.161 80 M CA 0.102 55.422 55.300 0.034 0.000 1.126 80 M CB 0.640 33.257 32.600 0.027 0.000 1.522 80 M HN 0.705 nan 8.290 nan 0.000 0.461 81 E N 0.490 120.719 120.200 0.049 0.000 2.430 81 E HA 0.666 5.016 4.350 0.000 0.000 0.279 81 E C -1.756 174.870 176.600 0.042 0.000 1.003 81 E CA -1.059 55.364 56.400 0.038 0.000 0.801 81 E CB 1.573 31.296 29.700 0.038 0.000 1.313 81 E HN 0.290 nan 8.360 nan 0.000 0.459 82 V N 2.010 121.938 119.914 0.023 0.000 2.407 82 V HA 0.395 4.515 4.120 0.000 0.000 0.278 82 V C -0.148 175.951 176.094 0.008 0.000 1.037 82 V CA -0.421 61.897 62.300 0.029 0.000 0.900 82 V CB 1.098 32.932 31.823 0.018 0.000 0.983 82 V HN 0.746 nan 8.190 nan 0.000 0.459 83 M N 5.029 124.659 119.600 0.051 0.000 2.321 83 M HA 0.517 4.998 4.480 0.000 0.000 0.315 83 M C -0.701 175.614 176.300 0.024 0.000 1.052 83 M CA -0.618 54.669 55.300 -0.022 0.000 0.936 83 M CB 1.695 34.303 32.600 0.013 0.000 1.639 83 M HN 0.516 nan 8.290 nan 0.000 0.433 84 K N 3.642 123.982 120.400 -0.101 0.000 2.205 84 K HA 0.548 4.868 4.320 0.000 0.000 0.279 84 K C -1.620 174.817 176.600 -0.271 0.000 1.027 84 K CA -0.033 56.224 56.287 -0.049 0.000 0.932 84 K CB 1.068 33.556 32.500 -0.019 0.000 1.032 84 K HN 0.454 nan 8.250 nan 0.000 0.466 85 F N -0.021 119.931 119.950 0.005 0.000 2.578 85 F HA 0.206 4.733 4.527 0.001 0.000 0.311 85 F C 0.356 176.106 175.800 -0.084 0.000 1.094 85 F CA -0.823 57.148 58.000 -0.049 0.000 0.923 85 F CB 2.127 41.090 39.000 -0.060 0.000 1.230 85 F HN 0.308 nan 8.300 nan 0.000 0.450 86 T N 1.949 116.546 114.554 0.071 0.000 2.884 86 T HA 0.240 4.590 4.350 0.000 0.000 0.298 86 T C -0.483 174.244 174.700 0.046 0.000 0.998 86 T CA -0.157 61.974 62.100 0.052 0.000 1.124 86 T CB 0.683 69.588 68.868 0.061 0.000 0.931 86 T HN 0.576 nan 8.240 nan 0.000 0.531 87 E N 1.529 121.789 120.200 0.100 0.000 2.266 87 E HA 0.272 4.623 4.350 0.000 0.000 0.268 87 E C -1.018 175.783 176.600 0.334 0.000 0.879 87 E CA -0.755 55.724 56.400 0.131 0.000 0.762 87 E CB 1.054 30.858 29.700 0.173 0.000 1.199 87 E HN 0.730 nan 8.360 nan 0.000 0.422 88 H N 1.817 120.959 119.070 0.121 0.000 2.527 88 H HA 0.164 4.720 4.556 0.000 0.000 0.321 88 H C 0.602 175.946 175.328 0.027 0.000 1.087 88 H CA -0.072 56.017 56.048 0.067 0.000 1.337 88 H CB 1.579 31.360 29.762 0.032 0.000 1.440 88 H HN 0.632 nan 8.280 nan 0.000 0.490 89 T N -0.157 114.453 114.554 0.093 0.000 2.990 89 T HA 0.425 4.775 4.350 0.000 0.000 0.249 89 T C 0.627 175.317 174.700 -0.017 0.000 1.039 89 T CA -0.006 62.076 62.100 -0.029 0.000 1.036 89 T CB 0.612 69.391 68.868 -0.147 0.000 0.994 89 T HN 0.553 nan 8.240 nan 0.000 0.489 90 A N 0.021 122.835 122.820 -0.009 0.000 2.520 90 A HA 0.704 5.024 4.320 0.000 0.000 0.298 90 A C -0.958 176.606 177.584 -0.032 0.000 1.051 90 A CA -0.894 51.130 52.037 -0.022 0.000 0.690 90 A CB 1.249 20.230 19.000 -0.032 0.000 1.281 90 A HN 0.483 nan 8.150 nan 0.000 0.402 91 c N 0.458 119.044 118.600 -0.024 0.000 2.898 91 c HA 0.897 5.468 4.570 0.000 0.000 0.304 91 c C -0.301 173.773 174.090 -0.025 0.000 1.237 91 c CA -0.564 55.747 56.329 -0.031 0.000 1.529 91 c CB 1.605 44.112 42.510 -0.005 0.000 2.021 91 c HN 0.941 nan 8.230 nan 0.000 0.474 92 E N -0.390 119.792 120.200 -0.030 0.000 2.390 92 E HA 0.341 4.692 4.350 0.000 0.000 0.277 92 E C -1.549 175.041 176.600 -0.017 0.000 0.939 92 E CA -0.533 55.855 56.400 -0.020 0.000 0.769 92 E CB 1.809 31.495 29.700 -0.022 0.000 1.251 92 E HN 0.641 nan 8.360 nan 0.000 0.450 93 c N 2.654 121.249 118.600 -0.009 0.000 2.442 93 c HA 0.375 4.945 4.570 0.000 0.000 0.362 93 c C 0.033 174.119 174.090 -0.007 0.000 1.242 93 c CA -0.453 55.872 56.329 -0.006 0.000 1.741 93 c CB -1.215 41.295 42.510 0.000 0.000 2.378 93 c HN 0.333 nan 8.230 nan 0.000 0.549 94 R N 4.321 124.815 120.500 -0.010 0.000 2.803 94 R HA 0.588 4.928 4.340 0.000 0.000 0.276 94 R C -2.739 173.556 176.300 -0.007 0.000 0.978 94 R CA -2.280 53.813 56.100 -0.011 0.000 0.939 94 R CB 1.306 31.595 30.300 -0.017 0.000 1.179 94 R HN 0.416 nan 8.270 nan 0.000 0.472 95 P HA 0.202 nan 4.420 nan 0.000 0.279 95 P C -0.692 176.605 177.300 -0.005 0.000 1.239 95 P CA -0.399 62.698 63.100 -0.004 0.000 0.789 95 P CB 1.032 32.731 31.700 -0.003 0.000 0.933 96 R N 3.515 124.013 120.500 -0.003 0.000 2.287 96 R HA 0.207 4.547 4.340 0.000 0.000 0.327 96 R C 0.424 176.722 176.300 -0.002 0.000 1.109 96 R CA -0.680 55.418 56.100 -0.003 0.000 1.013 96 R CB 0.161 30.459 30.300 -0.002 0.000 1.126 96 R HN 0.458 nan 8.270 nan 0.000 0.503 97 R N 3.517 124.015 120.500 -0.003 0.000 2.623 97 R HA -0.037 4.303 4.340 0.000 0.000 0.271 97 R C -0.264 176.035 176.300 -0.002 0.000 1.043 97 R CA 0.161 56.260 56.100 -0.002 0.000 1.083 97 R CB 0.611 30.909 30.300 -0.003 0.000 0.974 97 R HN 0.541 nan 8.270 nan 0.000 0.436 98 K N 4.679 125.079 120.400 -0.001 0.000 2.338 98 K HA 0.058 4.379 4.320 0.000 0.000 0.290 98 K C -0.511 176.088 176.600 -0.001 0.000 1.069 98 K CA -0.478 55.809 56.287 -0.000 0.000 0.941 98 K CB 0.860 33.360 32.500 0.000 0.000 1.023 98 K HN 0.391 nan 8.250 nan 0.000 0.477 99 Q N 1.919 121.718 119.800 -0.001 0.000 2.394 99 Q HA 0.255 4.595 4.340 0.000 0.000 0.248 99 Q C 0.781 176.781 176.000 -0.000 0.000 0.992 99 Q CA 0.883 56.685 55.803 -0.001 0.000 0.888 99 Q CB 1.087 29.824 28.738 -0.001 0.000 1.257 99 Q HN 0.976 nan 8.270 nan 0.000 0.462 100 G N 0.000 108.800 108.800 -0.000 0.000 5.446 100 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 100 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 100 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 100 G HN 0.000 nan 8.290 nan 0.000 0.925