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 1fkg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.496 174.900 -0.674 0.000 0.946 1 G CA 0.000 44.499 45.100 -1.001 0.000 0.502 2 V N -0.748 118.931 119.914 -0.391 0.000 2.735 2 V HA 0.706 nan 4.120 nan 0.000 0.310 2 V C -2.396 173.638 176.094 -0.100 0.000 1.061 2 V CA -2.697 59.511 62.300 -0.154 0.000 0.913 2 V CB 3.233 35.019 31.823 -0.063 0.000 1.005 2 V HN -0.153 7.829 8.190 -0.345 0.000 0.428 3 Q N 8.236 128.005 119.800 -0.051 0.000 2.333 3 Q HA 0.388 nan 4.340 nan 0.000 0.267 3 Q C -2.406 173.586 176.000 -0.014 0.000 1.012 3 Q CA -1.039 54.745 55.803 -0.032 0.000 0.824 3 Q CB 4.038 32.763 28.738 -0.022 0.000 1.290 3 Q HN 0.296 8.549 8.270 -0.029 0.000 0.449 4 V N 6.489 126.395 119.914 -0.013 0.000 2.347 4 V HA 0.360 nan 4.120 nan 0.000 0.280 4 V C -0.857 175.238 176.094 0.001 0.000 1.021 4 V CA -0.984 61.312 62.300 -0.008 0.000 0.847 4 V CB 0.133 31.951 31.823 -0.008 0.000 0.990 4 V HN 0.396 8.577 8.190 -0.015 0.000 0.444 5 E N 8.024 128.228 120.200 0.007 0.000 2.165 5 E HA 0.379 nan 4.350 nan 0.000 0.266 5 E C -0.830 175.777 176.600 0.012 0.000 0.889 5 E CA -1.766 54.639 56.400 0.010 0.000 0.756 5 E CB 2.955 32.662 29.700 0.011 0.000 1.131 5 E HN 0.553 8.812 8.360 0.008 0.106 0.411 6 T N 6.213 120.775 114.554 0.013 0.000 2.884 6 T HA 0.116 nan 4.350 nan 0.000 0.298 6 T C -0.512 174.195 174.700 0.013 0.000 0.998 6 T CA 1.676 63.785 62.100 0.014 0.000 1.124 6 T CB 0.229 69.107 68.868 0.017 0.000 0.931 6 T HN 0.631 8.879 8.240 0.014 0.000 0.531 7 I N 5.634 126.212 120.570 0.013 0.000 2.899 7 I HA 0.022 nan 4.170 nan 0.000 0.257 7 I C 0.133 176.256 176.117 0.010 0.000 1.115 7 I CA 1.306 62.613 61.300 0.012 0.000 1.451 7 I CB 1.408 39.417 38.000 0.015 0.000 1.251 7 I HN 0.920 9.024 8.210 0.014 0.115 0.456 8 S N -1.260 114.446 115.700 0.010 0.000 2.547 8 S HA 0.469 nan 4.470 nan 0.000 0.281 8 S C -2.624 171.978 174.600 0.004 0.000 1.118 8 S CA -2.024 56.180 58.200 0.007 0.000 0.947 8 S CB 1.647 64.851 63.200 0.007 0.000 1.053 8 S HN -0.325 7.884 8.310 0.011 0.107 0.482 9 P HA 0.150 nan 4.420 nan 0.000 0.272 9 P C -1.208 176.081 177.300 -0.019 0.000 1.223 9 P CA -0.530 62.568 63.100 -0.003 0.000 0.784 9 P CB 0.635 32.335 31.700 -0.001 0.000 0.923 10 G N 0.588 109.366 108.800 -0.037 0.000 2.606 10 G HA2 0.231 nan 3.960 nan 0.000 0.262 10 G HA3 0.231 nan 3.960 nan 0.000 0.262 10 G C -0.541 174.304 174.900 -0.093 0.000 1.394 10 G CA -0.704 44.350 45.100 -0.077 0.000 1.044 10 G HN -0.095 8.179 8.290 -0.027 0.000 0.553 11 D N -1.864 118.451 120.400 -0.141 0.000 2.355 11 D HA -0.045 nan 4.640 nan 0.000 0.218 11 D C 1.226 177.456 176.300 -0.116 0.000 1.004 11 D CA -0.772 53.158 54.000 -0.115 0.000 0.880 11 D CB 0.070 40.799 40.800 -0.119 0.000 0.911 11 D HN -0.187 8.079 8.370 -0.174 0.000 0.528 12 G N -1.351 107.344 108.800 -0.175 0.000 2.168 12 G HA2 -0.347 nan 3.960 nan 0.000 0.263 12 G HA3 -0.347 nan 3.960 nan 0.000 0.263 12 G C -0.019 174.844 174.900 -0.063 0.000 0.977 12 G CA 1.168 46.224 45.100 -0.073 0.000 0.659 12 G HN -0.364 7.721 8.290 -0.224 0.070 0.533 13 R N -4.291 116.062 120.500 -0.244 0.000 2.646 13 R HA 0.138 nan 4.340 nan 0.000 0.226 13 R C -0.645 175.561 176.300 -0.155 0.000 0.928 13 R CA 0.321 56.382 56.100 -0.066 0.000 1.010 13 R CB 2.342 32.631 30.300 -0.019 0.000 1.516 13 R HN -0.098 8.247 8.270 -0.303 -0.257 0.621 14 T N 5.980 120.310 114.554 -0.373 0.000 3.029 14 T HA 0.347 nan 4.350 nan 0.000 0.346 14 T C -1.775 172.705 174.700 -0.367 0.000 1.211 14 T CA -0.057 61.902 62.100 -0.236 0.000 1.009 14 T CB -0.632 68.139 68.868 -0.162 0.000 1.084 14 T HN -0.198 8.272 8.240 -0.425 -0.485 0.536 15 F N 5.740 125.680 119.950 -0.015 0.000 2.422 15 F HA 0.462 nan 4.527 nan 0.000 0.333 15 F C -1.847 173.941 175.800 -0.021 0.000 1.095 15 F CA -3.513 54.477 58.000 -0.016 0.000 1.038 15 F CB 0.510 39.504 39.000 -0.010 0.000 1.156 15 F HN -0.355 8.066 8.300 0.202 0.000 0.483 16 P HA 0.216 nan 4.420 nan 0.000 0.271 16 P C -2.195 175.141 177.300 0.059 0.000 1.218 16 P CA -0.401 62.728 63.100 0.049 0.000 0.780 16 P CB 0.759 32.462 31.700 0.004 0.000 0.901 17 K N 0.767 121.182 120.400 0.024 0.000 2.340 17 K HA 0.321 nan 4.320 nan 0.000 0.244 17 K C -0.961 175.644 176.600 0.007 0.000 0.973 17 K CA -2.397 53.904 56.287 0.023 0.000 0.828 17 K CB 2.750 35.262 32.500 0.020 0.000 1.226 17 K HN 0.189 8.703 8.250 0.000 -0.263 0.437 18 R N 0.357 120.867 120.500 0.015 0.000 2.537 18 R HA -0.434 nan 4.340 nan 0.000 0.281 18 R C 0.713 177.013 176.300 0.000 0.000 0.988 18 R CA 2.429 58.537 56.100 0.014 0.000 1.077 18 R CB -0.304 30.008 30.300 0.019 0.000 0.932 18 R HN 0.205 8.487 8.270 0.020 0.000 0.409 19 G N 6.529 115.325 108.800 -0.006 0.000 2.213 19 G HA2 -0.480 nan 3.960 nan 0.000 0.236 19 G HA3 -0.480 nan 3.960 nan 0.000 0.236 19 G C -1.038 173.839 174.900 -0.038 0.000 0.991 19 G CA -0.341 44.749 45.100 -0.016 0.000 0.629 19 G HN 0.906 9.196 8.290 -0.000 0.000 0.517 20 Q N 1.041 120.809 119.800 -0.054 0.000 2.259 20 Q HA 0.146 nan 4.340 nan 0.000 0.246 20 Q C -0.540 175.373 176.000 -0.145 0.000 0.920 20 Q CA -0.632 55.121 55.803 -0.082 0.000 0.895 20 Q CB 1.351 30.044 28.738 -0.075 0.000 1.220 20 Q HN -0.350 7.823 8.270 -0.044 0.071 0.439 21 T N 4.294 118.758 114.554 -0.149 0.000 2.749 21 T HA 0.340 nan 4.350 nan 0.000 0.295 21 T C -0.767 173.778 174.700 -0.257 0.000 0.936 21 T CA 0.938 62.911 62.100 -0.212 0.000 1.060 21 T CB -0.034 68.748 68.868 -0.144 0.000 0.904 21 T HN 0.128 8.301 8.240 -0.112 0.000 0.500 22 C N 8.954 127.984 119.300 -0.451 0.000 2.369 22 C HA 0.680 nan 4.460 nan 0.000 0.358 22 C C -0.725 174.153 174.990 -0.186 0.000 1.274 22 C CA -0.698 58.098 59.018 -0.370 0.000 1.935 22 C CB -0.206 27.179 27.740 -0.591 0.000 2.431 22 C HN 0.856 8.672 8.230 -0.689 0.000 0.545 23 V N 6.121 125.997 119.914 -0.065 0.000 2.334 23 V HA 0.645 nan 4.120 nan 0.000 0.281 23 V C -1.507 174.631 176.094 0.073 0.000 1.016 23 V CA -0.537 61.762 62.300 -0.002 0.000 0.832 23 V CB 0.358 32.155 31.823 -0.043 0.000 0.999 23 V HN 0.516 8.663 8.190 -0.071 0.000 0.439 24 V N 2.170 122.211 119.914 0.211 0.000 2.914 24 V HA 0.885 nan 4.120 nan 0.000 0.314 24 V C -1.780 174.489 176.094 0.291 0.000 1.084 24 V CA -3.040 59.426 62.300 0.277 0.000 0.963 24 V CB 3.406 35.499 31.823 0.450 0.000 1.025 24 V HN 0.846 9.205 8.190 0.282 0.000 0.432 25 H N 3.094 122.324 119.070 0.266 0.000 2.499 25 H HA 0.991 nan 4.556 nan 0.000 0.340 25 H C -1.724 173.790 175.328 0.311 0.000 1.148 25 H CA -2.039 54.145 56.048 0.225 0.000 1.215 25 H CB 3.292 33.117 29.762 0.105 0.000 1.529 25 H HN 0.084 8.535 8.280 0.284 0.000 0.510 26 Y N -1.075 119.449 120.300 0.374 0.000 2.597 26 Y HA 0.625 nan 4.550 nan 0.000 0.340 26 Y C -2.502 173.503 175.900 0.175 0.000 1.097 26 Y CA -2.114 56.174 58.100 0.313 0.000 1.037 26 Y CB 2.587 41.359 38.460 0.520 0.000 1.305 26 Y HN 0.518 8.857 8.280 0.098 0.000 0.463 27 T N 2.949 117.642 114.554 0.232 0.000 2.881 27 T HA 0.469 nan 4.350 nan 0.000 0.291 27 T C -1.441 173.246 174.700 -0.022 0.000 0.990 27 T CA -0.368 61.733 62.100 0.002 0.000 0.976 27 T CB 2.001 70.822 68.868 -0.079 0.000 0.970 27 T HN 0.613 9.058 8.240 0.341 0.000 0.438 28 G N 4.647 113.233 108.800 -0.357 0.000 2.343 28 G HA2 0.909 nan 3.960 nan 0.000 0.319 28 G HA3 0.909 nan 3.960 nan 0.000 0.319 28 G C -2.818 171.210 174.900 -1.454 0.000 1.126 28 G CA -1.461 42.887 45.100 -1.252 0.000 0.889 28 G HN 0.939 9.034 8.290 -0.325 0.000 0.457 29 M N 3.191 122.281 119.600 -0.850 0.000 2.572 29 M HA 0.725 nan 4.480 nan 0.000 0.299 29 M C -1.597 174.747 176.300 0.074 0.000 1.205 29 M CA -0.771 54.346 55.300 -0.306 0.000 0.876 29 M CB 5.010 37.511 32.600 -0.165 0.000 1.728 29 M HN 0.984 8.833 8.290 -0.735 0.000 0.458 30 L N 0.088 121.425 121.223 0.191 0.000 2.456 30 L HA 0.136 nan 4.340 nan 0.000 0.257 30 L C 1.097 178.013 176.870 0.077 0.000 1.162 30 L CA -0.883 54.053 54.840 0.161 0.000 0.808 30 L CB 0.294 42.436 42.059 0.139 0.000 1.136 30 L HN 0.513 8.843 8.230 0.166 0.000 0.466 31 E N 2.378 122.617 120.200 0.064 0.000 2.267 31 E HA -0.407 nan 4.350 nan 0.000 0.197 31 E C 0.481 177.100 176.600 0.031 0.000 0.998 31 E CA 2.890 59.317 56.400 0.044 0.000 0.830 31 E CB -0.078 29.648 29.700 0.043 0.000 0.751 31 E HN 0.759 9.162 8.360 0.071 0.000 0.491 32 D N -5.204 115.215 120.400 0.031 0.000 2.328 32 D HA -0.066 nan 4.640 nan 0.000 0.226 32 D C 0.827 177.136 176.300 0.015 0.000 1.066 32 D CA -0.384 53.629 54.000 0.022 0.000 0.861 32 D CB -1.157 39.657 40.800 0.022 0.000 0.912 32 D HN -0.610 7.744 8.370 0.040 0.040 0.521 33 G N -0.272 108.534 108.800 0.012 0.000 2.213 33 G HA2 -0.482 nan 3.960 nan 0.000 0.236 33 G HA3 -0.482 nan 3.960 nan 0.000 0.236 33 G C -0.739 174.155 174.900 -0.010 0.000 0.991 33 G CA -0.208 44.889 45.100 -0.005 0.000 0.629 33 G HN -0.049 8.183 8.290 0.018 0.069 0.517 34 K N 2.654 123.062 120.400 0.013 0.000 2.412 34 K HA -0.105 nan 4.320 nan 0.000 0.284 34 K C -0.630 175.977 176.600 0.012 0.000 1.046 34 K CA 0.233 56.532 56.287 0.020 0.000 0.999 34 K CB 0.682 33.210 32.500 0.046 0.000 0.941 34 K HN -0.506 7.961 8.250 0.025 -0.202 0.474 35 K N 6.559 126.936 120.400 -0.037 0.000 2.322 35 K HA 0.072 nan 4.320 nan 0.000 0.283 35 K C 0.018 176.598 176.600 -0.032 0.000 1.042 35 K CA 0.644 56.856 56.287 -0.126 0.000 0.958 35 K CB 0.449 32.877 32.500 -0.120 0.000 0.984 35 K HN 0.186 8.419 8.250 -0.029 0.000 0.473 36 F N 3.116 123.028 119.950 -0.063 0.000 2.717 36 F HA 0.334 nan 4.527 nan 0.000 0.297 36 F C -0.209 175.567 175.800 -0.040 0.000 1.113 36 F CA -0.888 57.078 58.000 -0.058 0.000 1.319 36 F CB 1.137 40.090 39.000 -0.077 0.000 1.097 36 F HN 0.687 8.579 8.300 -0.680 0.000 0.595 37 D N -1.659 118.643 120.400 -0.163 0.000 2.728 37 D HA 0.096 nan 4.640 nan 0.000 0.249 37 D C -2.567 173.632 176.300 -0.168 0.000 1.225 37 D CA 0.458 54.429 54.000 -0.048 0.000 0.748 37 D CB 2.626 43.523 40.800 0.162 0.000 1.326 37 D HN -0.736 7.315 8.370 -0.533 0.000 0.426 38 S N -0.051 115.516 115.700 -0.221 0.000 2.592 38 S HA 0.434 nan 4.470 nan 0.000 0.275 38 S C 0.015 174.362 174.600 -0.421 0.000 1.169 38 S CA -0.779 57.191 58.200 -0.384 0.000 0.958 38 S CB 1.247 64.302 63.200 -0.241 0.000 1.095 38 S HN -0.072 8.143 8.310 -0.158 0.000 0.471 39 S N 6.974 122.286 115.700 -0.647 0.000 2.461 39 S HA -0.069 nan 4.470 nan 0.000 0.228 39 S C 1.769 176.286 174.600 -0.138 0.000 1.005 39 S CA 2.400 60.453 58.200 -0.246 0.000 0.942 39 S CB 0.291 63.469 63.200 -0.035 0.000 0.776 39 S HN 0.704 8.384 8.310 -1.049 0.000 0.514 40 R N 0.793 121.089 120.500 -0.339 0.000 2.096 40 R HA -0.246 nan 4.340 nan 0.000 0.235 40 R C 2.560 178.723 176.300 -0.228 0.000 1.127 40 R CA 3.093 58.910 56.100 -0.472 0.000 0.968 40 R CB -0.167 29.891 30.300 -0.403 0.000 0.861 40 R HN -0.637 7.378 8.270 -0.348 0.046 0.440 41 D N -0.928 119.373 120.400 -0.165 0.000 2.219 41 D HA -0.131 nan 4.640 nan 0.000 0.205 41 D C 0.970 177.235 176.300 -0.058 0.000 0.970 41 D CA 2.508 56.448 54.000 -0.099 0.000 0.851 41 D CB -0.672 40.075 40.800 -0.088 0.000 0.943 41 D HN -0.509 7.746 8.370 -0.191 0.000 0.488 42 R N -3.595 116.879 120.500 -0.043 0.000 2.276 42 R HA 0.072 nan 4.340 nan 0.000 0.196 42 R C 0.358 176.682 176.300 0.040 0.000 0.961 42 R CA -0.423 55.682 56.100 0.008 0.000 1.024 42 R CB 0.458 30.778 30.300 0.033 0.000 0.940 42 R HN -0.600 7.498 8.270 -0.069 0.131 0.480 43 N N -2.358 116.365 118.700 0.039 0.000 2.725 43 N HA -0.390 nan 4.740 nan 0.000 0.249 43 N C -1.463 174.155 175.510 0.181 0.000 1.103 43 N CA 1.423 54.528 53.050 0.092 0.000 0.707 43 N CB -0.707 37.805 38.487 0.043 0.000 1.043 43 N HN -0.134 8.049 8.380 -0.021 0.184 0.553 44 K N -0.545 119.999 120.400 0.240 0.000 2.541 44 K HA 0.397 nan 4.320 nan 0.000 0.250 44 K C -2.877 173.822 176.600 0.164 0.000 0.950 44 K CA -2.841 53.542 56.287 0.160 0.000 0.805 44 K CB 2.081 34.648 32.500 0.111 0.000 1.166 44 K HN -0.833 7.546 8.250 0.256 0.025 0.430 45 P HA -0.089 nan 4.420 nan 0.000 0.268 45 P C -1.572 175.819 177.300 0.152 0.000 1.208 45 P CA -0.137 62.858 63.100 -0.175 0.000 0.777 45 P CB 0.481 32.032 31.700 -0.249 0.000 0.875 46 F N 3.837 123.886 119.950 0.164 0.000 2.404 46 F HA 0.207 nan 4.527 nan 0.000 0.339 46 F C -1.637 174.307 175.800 0.241 0.000 1.105 46 F CA -1.075 57.084 58.000 0.265 0.000 1.087 46 F CB 3.007 42.306 39.000 0.498 0.000 1.143 46 F HN 0.718 9.280 8.300 0.436 0.000 0.491 47 K N 6.097 126.206 120.400 -0.484 0.000 2.221 47 K HA 0.646 nan 4.320 nan 0.000 0.258 47 K C -1.336 175.010 176.600 -0.425 0.000 0.944 47 K CA -1.074 55.022 56.287 -0.319 0.000 0.823 47 K CB 2.212 34.586 32.500 -0.211 0.000 1.113 47 K HN 0.171 8.027 8.250 -0.656 0.000 0.431 48 F N -0.240 119.554 119.950 -0.260 0.000 2.613 48 F HA 0.604 nan 4.527 nan 0.000 0.310 48 F C -2.461 173.316 175.800 -0.037 0.000 1.085 48 F CA -2.351 55.558 58.000 -0.151 0.000 0.945 48 F CB 3.276 42.287 39.000 0.018 0.000 1.298 48 F HN 0.454 8.639 8.300 -0.190 0.000 0.455 49 M N 1.142 120.732 119.600 -0.016 0.000 2.144 49 M HA 0.484 nan 4.480 nan 0.000 0.356 49 M C -1.177 175.149 176.300 0.042 0.000 1.217 49 M CA -1.153 54.092 55.300 -0.092 0.000 1.087 49 M CB 1.893 34.478 32.600 -0.024 0.000 1.609 49 M HN 0.277 8.939 8.290 0.109 -0.307 0.467 50 L N 6.894 128.068 121.223 -0.082 0.000 2.513 50 L HA -0.353 nan 4.340 nan 0.000 0.272 50 L C 0.370 177.296 176.870 0.093 0.000 1.187 50 L CA 1.552 56.443 54.840 0.085 0.000 0.895 50 L CB 0.013 42.081 42.059 0.016 0.000 1.147 50 L HN 0.617 8.714 8.230 -0.222 0.000 0.483 51 G N 3.611 112.491 108.800 0.135 0.000 2.176 51 G HA2 -0.450 nan 3.960 nan 0.000 0.253 51 G HA3 -0.450 nan 3.960 nan 0.000 0.253 51 G C -0.328 174.615 174.900 0.071 0.000 0.979 51 G CA 0.752 45.902 45.100 0.084 0.000 0.641 51 G HN 0.428 9.111 8.290 0.201 -0.273 0.530 52 K N 0.455 120.909 120.400 0.090 0.000 2.487 52 K HA -0.009 nan 4.320 nan 0.000 0.192 52 K C 0.177 176.812 176.600 0.060 0.000 1.027 52 K CA -0.389 55.938 56.287 0.067 0.000 1.054 52 K CB 0.528 33.071 32.500 0.071 0.000 0.824 52 K HN -0.550 7.701 8.250 0.123 0.073 0.510 53 Q N -3.221 116.618 119.800 0.065 0.000 2.487 53 Q HA -0.306 nan 4.340 nan 0.000 0.279 53 Q C -0.883 175.133 176.000 0.028 0.000 1.228 53 Q CA 1.157 56.980 55.803 0.034 0.000 0.873 53 Q CB -2.101 26.646 28.738 0.015 0.000 1.260 53 Q HN -0.167 8.269 8.270 0.086 -0.114 0.471 54 E N -4.528 115.703 120.200 0.050 0.000 2.526 54 E HA 0.089 nan 4.350 nan 0.000 0.208 54 E C -0.910 175.683 176.600 -0.011 0.000 0.997 54 E CA -0.021 56.402 56.400 0.039 0.000 0.961 54 E CB 0.490 30.234 29.700 0.074 0.000 1.030 54 E HN 0.484 8.898 8.360 0.090 0.000 0.483 55 V N -5.372 114.492 119.914 -0.083 0.000 3.158 55 V HA 0.291 nan 4.120 nan 0.000 0.315 55 V C -0.861 175.091 176.094 -0.237 0.000 1.148 55 V CA -2.915 59.226 62.300 -0.265 0.000 1.042 55 V CB 2.672 34.173 31.823 -0.535 0.000 1.101 55 V HN -0.620 7.547 8.190 -0.038 0.000 0.448 56 I N -5.675 114.684 120.570 -0.352 0.000 2.779 56 I HA 0.257 nan 4.170 nan 0.000 0.285 56 I C 0.729 176.769 176.117 -0.129 0.000 1.134 56 I CA -0.632 60.492 61.300 -0.292 0.000 1.398 56 I CB 0.454 38.179 38.000 -0.459 0.000 1.404 56 I HN -0.335 7.554 8.210 -0.535 0.000 0.587 57 R N 4.317 124.746 120.500 -0.118 0.000 2.105 57 R HA -0.398 nan 4.340 nan 0.000 0.239 57 R C 1.961 178.324 176.300 0.106 0.000 1.135 57 R CA 3.178 59.239 56.100 -0.066 0.000 0.967 57 R CB -0.194 29.950 30.300 -0.259 0.000 0.861 57 R HN 0.791 8.955 8.270 -0.176 0.000 0.442 58 G N -3.341 105.591 108.800 0.219 0.000 2.471 58 G HA2 -0.219 nan 3.960 nan 0.000 0.219 58 G HA3 -0.219 nan 3.960 nan 0.000 0.219 58 G C 1.062 176.060 174.900 0.164 0.000 1.125 58 G CA 1.355 46.631 45.100 0.293 0.000 0.775 58 G HN 0.231 8.613 8.290 0.153 0.000 0.548 59 W N 1.505 122.714 121.300 -0.152 0.000 2.408 59 W HA -0.178 nan 4.660 nan 0.000 0.311 59 W C 1.911 178.379 176.519 -0.084 0.000 1.190 59 W CA 3.663 60.866 57.345 -0.237 0.000 1.321 59 W CB 0.045 29.196 29.460 -0.514 0.000 1.143 59 W HN -0.355 7.833 8.180 0.241 0.136 0.501 60 E N -2.746 117.554 120.200 0.167 0.000 2.114 60 E HA -0.452 nan 4.350 nan 0.000 0.199 60 E C 3.085 179.772 176.600 0.146 0.000 1.008 60 E CA 3.423 59.938 56.400 0.192 0.000 0.810 60 E CB -0.771 29.006 29.700 0.129 0.000 0.739 60 E HN -0.574 7.865 8.360 0.131 0.000 0.456 61 E N -2.895 117.377 120.200 0.120 0.000 2.112 61 E HA -0.123 nan 4.350 nan 0.000 0.190 61 E C 2.124 178.758 176.600 0.057 0.000 0.979 61 E CA 2.001 58.462 56.400 0.103 0.000 0.814 61 E CB -0.051 29.745 29.700 0.159 0.000 0.762 61 E HN -0.407 8.028 8.360 0.131 0.004 0.460 62 G N -1.164 107.645 108.800 0.015 0.000 2.408 62 G HA2 -0.072 nan 3.960 nan 0.000 0.213 62 G HA3 -0.072 nan 3.960 nan 0.000 0.213 62 G C 1.812 176.678 174.900 -0.057 0.000 1.177 62 G CA 1.235 46.306 45.100 -0.048 0.000 0.802 62 G HN -0.399 7.713 8.290 0.022 0.191 0.533 63 V N 3.032 122.900 119.914 -0.076 0.000 2.626 63 V HA -0.257 nan 4.120 nan 0.000 0.252 63 V C 1.856 177.996 176.094 0.077 0.000 1.067 63 V CA 3.055 65.344 62.300 -0.019 0.000 1.081 63 V CB -1.039 30.823 31.823 0.065 0.000 0.686 63 V HN 0.350 8.483 8.190 -0.095 0.000 0.468 64 A N -1.667 121.212 122.820 0.098 0.000 2.125 64 A HA -0.272 nan 4.320 nan 0.000 0.219 64 A C 0.868 178.517 177.584 0.109 0.000 1.156 64 A CA 2.575 54.674 52.037 0.103 0.000 0.671 64 A CB -0.562 18.487 19.000 0.081 0.000 0.794 64 A HN -0.507 7.694 8.150 0.100 0.010 0.459 65 Q N -4.135 115.714 119.800 0.083 0.000 2.444 65 Q HA -0.141 nan 4.340 nan 0.000 0.206 65 Q C -0.012 176.126 176.000 0.230 0.000 0.948 65 Q CA 0.027 55.882 55.803 0.085 0.000 0.946 65 Q CB 0.380 29.136 28.738 0.030 0.000 1.027 65 Q HN -0.607 7.527 8.270 0.058 0.171 0.513 66 M N -0.858 118.884 119.600 0.236 0.000 2.404 66 M HA 0.059 nan 4.480 nan 0.000 0.338 66 M C -1.545 174.815 176.300 0.100 0.000 1.150 66 M CA -0.622 54.779 55.300 0.168 0.000 1.016 66 M CB 2.238 34.865 32.600 0.045 0.000 1.672 66 M HN -0.448 7.797 8.290 0.199 0.164 0.448 67 S N -0.626 114.966 115.700 -0.179 0.000 2.646 67 S HA 0.273 nan 4.470 nan 0.000 0.276 67 S C -0.017 174.420 174.600 -0.271 0.000 1.222 67 S CA -1.091 56.761 58.200 -0.579 0.000 1.014 67 S CB 1.720 64.420 63.200 -0.833 0.000 0.991 67 S HN -0.017 8.250 8.310 -0.071 0.000 0.533 68 V N 0.828 120.593 119.914 -0.248 0.000 2.617 68 V HA -0.297 nan 4.120 nan 0.000 0.304 68 V C 0.789 176.817 176.094 -0.111 0.000 1.040 68 V CA 2.674 64.891 62.300 -0.139 0.000 1.149 68 V CB -1.583 30.168 31.823 -0.121 0.000 0.914 68 V HN 0.240 8.240 8.190 -0.317 0.000 0.487 69 G N 5.925 114.685 108.800 -0.066 0.000 2.213 69 G HA2 -0.424 nan 3.960 nan 0.000 0.226 69 G HA3 -0.424 nan 3.960 nan 0.000 0.226 69 G C -1.209 173.674 174.900 -0.028 0.000 0.992 69 G CA -0.137 44.938 45.100 -0.042 0.000 0.632 69 G HN 0.722 8.980 8.290 -0.053 0.000 0.511 70 Q N 1.047 120.825 119.800 -0.037 0.000 2.293 70 Q HA 0.042 nan 4.340 nan 0.000 0.251 70 Q C -2.123 173.877 176.000 0.001 0.000 0.930 70 Q CA -0.037 55.755 55.803 -0.019 0.000 0.893 70 Q CB 1.921 30.645 28.738 -0.024 0.000 1.215 70 Q HN -0.445 7.734 8.270 -0.055 0.058 0.425 71 R N 4.309 124.814 120.500 0.009 0.000 2.439 71 R HA 0.780 nan 4.340 nan 0.000 0.310 71 R C -2.376 173.933 176.300 0.016 0.000 0.955 71 R CA -1.338 54.775 56.100 0.021 0.000 0.853 71 R CB 2.914 33.230 30.300 0.028 0.000 1.171 71 R HN 0.705 8.873 8.270 0.006 0.106 0.449 72 A N 6.142 128.971 122.820 0.014 0.000 2.556 72 A HA 0.802 nan 4.320 nan 0.000 0.294 72 A C -3.007 174.588 177.584 0.019 0.000 1.091 72 A CA -1.341 50.703 52.037 0.011 0.000 0.704 72 A CB 4.565 23.564 19.000 -0.002 0.000 1.300 72 A HN 1.109 9.269 8.150 0.016 0.000 0.406 73 K N 0.491 120.905 120.400 0.025 0.000 2.240 73 K HA 0.705 nan 4.320 nan 0.000 0.271 73 K C -1.794 174.831 176.600 0.041 0.000 1.018 73 K CA -1.490 54.824 56.287 0.044 0.000 0.874 73 K CB 2.022 34.544 32.500 0.037 0.000 1.098 73 K HN 0.676 8.837 8.250 0.020 0.101 0.458 74 L N 7.876 129.141 121.223 0.071 0.000 2.276 74 L HA 0.468 nan 4.340 nan 0.000 0.286 74 L C -1.568 175.378 176.870 0.128 0.000 1.024 74 L CA -1.130 53.746 54.840 0.060 0.000 0.826 74 L CB 0.880 42.930 42.059 -0.013 0.000 1.211 74 L HN 0.815 9.011 8.230 0.121 0.107 0.422 75 T N 8.762 123.365 114.554 0.081 0.000 2.744 75 T HA 0.520 nan 4.350 nan 0.000 0.291 75 T C -1.054 173.695 174.700 0.081 0.000 0.957 75 T CA 0.138 62.293 62.100 0.091 0.000 1.002 75 T CB 0.078 68.975 68.868 0.048 0.000 0.919 75 T HN 0.726 8.992 8.240 0.043 0.000 0.468 76 I N 8.069 128.723 120.570 0.140 0.000 2.389 76 I HA 0.556 nan 4.170 nan 0.000 0.288 76 I C -1.075 175.111 176.117 0.115 0.000 0.999 76 I CA -1.558 59.821 61.300 0.131 0.000 1.129 76 I CB 2.418 40.573 38.000 0.258 0.000 1.288 76 I HN 0.904 9.223 8.210 0.181 0.000 0.444 77 S N 7.910 123.640 115.700 0.049 0.000 2.579 77 S HA 0.199 nan 4.470 nan 0.000 0.275 77 S C -0.318 174.371 174.600 0.147 0.000 1.345 77 S CA -1.201 57.045 58.200 0.077 0.000 1.031 77 S CB -0.707 62.510 63.200 0.028 0.000 0.892 77 S HN 0.439 8.721 8.310 -0.047 0.000 0.529 78 P HA -0.188 nan 4.420 nan 0.000 0.216 78 P C 0.154 177.530 177.300 0.127 0.000 1.150 78 P CA 2.699 65.879 63.100 0.132 0.000 0.837 78 P CB -0.478 31.305 31.700 0.139 0.000 0.786 79 D N -3.006 117.497 120.400 0.172 0.000 2.348 79 D HA -0.239 nan 4.640 nan 0.000 0.216 79 D C 0.429 176.802 176.300 0.123 0.000 0.970 79 D CA 1.851 55.940 54.000 0.149 0.000 0.889 79 D CB -1.425 39.483 40.800 0.180 0.000 0.912 79 D HN 0.330 8.798 8.370 0.184 0.012 0.524 80 Y N -1.444 118.851 120.300 -0.008 0.000 2.524 80 Y HA 0.015 nan 4.550 nan 0.000 0.266 80 Y C -1.805 174.050 175.900 -0.076 0.000 1.180 80 Y CA 0.163 58.248 58.100 -0.025 0.000 1.244 80 Y CB 0.671 39.136 38.460 0.008 0.000 1.125 80 Y HN -0.247 8.068 8.280 0.363 0.183 0.524 81 A N 0.392 123.206 122.820 -0.009 0.000 2.841 81 A HA 0.288 nan 4.320 nan 0.000 0.188 81 A C -1.033 176.299 177.584 -0.419 0.000 1.149 81 A CA 0.156 52.049 52.037 -0.241 0.000 1.384 81 A CB 0.405 19.388 19.000 -0.028 0.000 1.874 81 A HN -0.398 7.589 8.150 0.017 0.173 0.643 82 Y N -0.693 119.615 120.300 0.015 0.000 2.458 82 Y HA 0.118 nan 4.550 nan 0.000 0.256 82 Y C 1.178 177.043 175.900 -0.059 0.000 1.159 82 Y CA -0.170 57.915 58.100 -0.025 0.000 1.261 82 Y CB 0.763 39.205 38.460 -0.030 0.000 1.119 82 Y HN 0.151 8.450 8.280 0.033 0.000 0.524 83 G N 0.593 109.416 108.800 0.039 0.000 2.596 83 G HA2 -0.515 nan 3.960 nan 0.000 0.295 83 G HA3 -0.515 nan 3.960 nan 0.000 0.295 83 G C -0.526 174.267 174.900 -0.179 0.000 1.240 83 G CA 0.870 45.957 45.100 -0.022 0.000 0.985 83 G HN 0.020 8.201 8.290 0.041 0.134 0.555 84 A N 1.512 124.188 122.820 -0.239 0.000 2.123 84 A HA 0.153 nan 4.320 nan 0.000 0.214 84 A C 0.827 178.259 177.584 -0.254 0.000 1.152 84 A CA 2.162 53.907 52.037 -0.487 0.000 0.728 84 A CB -0.122 18.751 19.000 -0.211 0.000 0.814 84 A HN 0.370 8.454 8.150 -0.111 0.000 0.464 85 T N -2.416 112.067 114.554 -0.118 0.000 2.812 85 T HA -0.069 nan 4.350 nan 0.000 0.264 85 T C 0.525 175.172 174.700 -0.088 0.000 1.042 85 T CA 1.860 63.911 62.100 -0.081 0.000 1.140 85 T CB 0.332 69.174 68.868 -0.042 0.000 0.870 85 T HN -0.541 7.652 8.240 -0.078 0.000 0.445 86 G N 1.254 110.029 108.800 -0.041 0.000 2.698 86 G HA2 -0.369 nan 3.960 nan 0.000 0.233 86 G HA3 -0.369 nan 3.960 nan 0.000 0.233 86 G C -1.884 172.912 174.900 -0.174 0.000 1.352 86 G CA -0.390 44.672 45.100 -0.062 0.000 0.879 86 G HN -0.467 7.722 8.290 0.014 0.109 0.567 87 H N 1.864 120.686 119.070 -0.414 0.000 2.638 87 H HA 0.347 nan 4.556 nan 0.000 0.317 87 H C -1.807 173.350 175.328 -0.286 0.000 1.006 87 H CA -2.702 53.055 56.048 -0.485 0.000 1.222 87 H CB 1.518 30.802 29.762 -0.796 0.000 1.419 87 H HN 0.059 8.094 8.280 -0.218 0.114 0.489 88 P HA -0.136 nan 4.420 nan 0.000 0.258 88 P C 0.451 177.704 177.300 -0.078 0.000 1.172 88 P CA 1.004 64.000 63.100 -0.172 0.000 0.762 88 P CB -0.174 31.412 31.700 -0.191 0.000 0.764 89 G N 4.106 112.870 108.800 -0.060 0.000 2.347 89 G HA2 -0.413 nan 3.960 nan 0.000 0.247 89 G HA3 -0.413 nan 3.960 nan 0.000 0.247 89 G C -0.476 174.402 174.900 -0.038 0.000 1.037 89 G CA 0.968 46.047 45.100 -0.035 0.000 0.622 89 G HN 0.583 8.830 8.290 -0.071 0.000 0.521 90 I N -0.573 119.966 120.570 -0.051 0.000 2.899 90 I HA 0.113 nan 4.170 nan 0.000 0.257 90 I C -0.415 175.570 176.117 -0.220 0.000 1.115 90 I CA 1.274 62.503 61.300 -0.118 0.000 1.451 90 I CB 1.683 39.586 38.000 -0.161 0.000 1.251 90 I HN -0.242 7.869 8.210 -0.023 0.085 0.456 91 I N -1.555 118.856 120.570 -0.265 0.000 2.404 91 I HA 0.511 nan 4.170 nan 0.000 0.293 91 I C -2.334 173.687 176.117 -0.160 0.000 0.992 91 I CA -4.952 56.167 61.300 -0.302 0.000 1.149 91 I CB 0.209 37.968 38.000 -0.401 0.000 1.315 91 I HN -0.422 7.669 8.210 -0.197 0.000 0.446 92 P HA 0.263 nan 4.420 nan 0.000 0.272 92 P C -2.359 174.910 177.300 -0.052 0.000 1.240 92 P CA -1.634 61.434 63.100 -0.054 0.000 0.791 92 P CB -0.993 30.696 31.700 -0.018 0.000 0.978 93 P HA -0.194 nan 4.420 nan 0.000 0.266 93 P C -0.625 176.642 177.300 -0.055 0.000 1.195 93 P CA 0.656 63.668 63.100 -0.148 0.000 0.768 93 P CB 0.205 31.829 31.700 -0.127 0.000 0.838 94 H N -2.639 116.455 119.070 0.040 0.000 2.899 94 H HA -0.443 nan 4.556 nan 0.000 0.282 94 H C -0.834 174.522 175.328 0.047 0.000 1.198 94 H CA 1.401 57.475 56.048 0.044 0.000 1.140 94 H CB -2.557 27.223 29.762 0.031 0.000 1.317 94 H HN 0.563 8.619 8.280 -0.373 0.000 0.375 95 A N -0.679 122.199 122.820 0.097 0.000 2.366 95 A HA 0.123 nan 4.320 nan 0.000 0.272 95 A C -0.634 177.013 177.584 0.104 0.000 1.135 95 A CA -0.196 51.892 52.037 0.085 0.000 0.804 95 A CB 0.936 19.959 19.000 0.038 0.000 1.064 95 A HN -0.692 7.464 8.150 0.054 0.027 0.499 96 T N 4.389 119.002 114.554 0.099 0.000 2.832 96 T HA 0.096 nan 4.350 nan 0.000 0.296 96 T C -0.992 173.784 174.700 0.127 0.000 0.968 96 T CA 0.876 63.041 62.100 0.108 0.000 1.107 96 T CB 0.285 69.203 68.868 0.083 0.000 0.916 96 T HN 0.174 8.466 8.240 0.087 0.000 0.517 97 L N 5.545 126.874 121.223 0.177 0.000 2.331 97 L HA 0.809 nan 4.340 nan 0.000 0.275 97 L C -1.368 175.612 176.870 0.183 0.000 1.022 97 L CA -1.018 53.949 54.840 0.212 0.000 0.812 97 L CB 2.531 44.803 42.059 0.355 0.000 1.257 97 L HN 0.345 8.690 8.230 0.191 0.000 0.435 98 V N 1.184 121.131 119.914 0.055 0.000 2.407 98 V HA 0.623 nan 4.120 nan 0.000 0.291 98 V C -1.544 174.504 176.094 -0.078 0.000 1.018 98 V CA -1.038 61.292 62.300 0.051 0.000 0.842 98 V CB 1.571 33.406 31.823 0.019 0.000 0.996 98 V HN 0.843 9.028 8.190 -0.010 0.000 0.426 99 F N 7.065 127.087 119.950 0.119 0.000 2.495 99 F HA 0.602 nan 4.527 nan 0.000 0.327 99 F C -1.947 173.892 175.800 0.066 0.000 1.103 99 F CA -1.522 56.557 58.000 0.133 0.000 0.949 99 F CB 3.712 42.860 39.000 0.246 0.000 1.142 99 F HN 0.833 9.349 8.300 0.360 0.000 0.457 100 D N 4.002 124.547 120.400 0.241 0.000 2.373 100 D HA 0.498 nan 4.640 nan 0.000 0.227 100 D C -1.838 174.590 176.300 0.214 0.000 1.091 100 D CA -1.199 52.891 54.000 0.149 0.000 0.840 100 D CB 1.180 42.028 40.800 0.079 0.000 1.060 100 D HN 0.568 9.084 8.370 0.244 0.000 0.502 101 V N 6.320 126.316 119.914 0.136 0.000 2.588 101 V HA 0.600 nan 4.120 nan 0.000 0.304 101 V C -2.519 173.619 176.094 0.074 0.000 1.042 101 V CA -1.185 61.179 62.300 0.108 0.000 0.877 101 V CB 3.793 35.532 31.823 -0.139 0.000 0.996 101 V HN 0.849 9.089 8.190 0.083 0.000 0.425 102 E N 6.946 127.222 120.200 0.126 0.000 2.191 102 E HA 0.726 nan 4.350 nan 0.000 0.263 102 E C -2.276 174.376 176.600 0.088 0.000 0.881 102 E CA -2.027 54.430 56.400 0.095 0.000 0.757 102 E CB 3.781 33.555 29.700 0.122 0.000 1.147 102 E HN 0.479 8.960 8.360 0.201 0.000 0.414 103 L N 8.203 129.449 121.223 0.039 0.000 2.295 103 L HA 0.357 nan 4.340 nan 0.000 0.288 103 L C -1.351 175.524 176.870 0.009 0.000 1.079 103 L CA -0.459 54.397 54.840 0.026 0.000 0.830 103 L CB 0.143 42.199 42.059 -0.006 0.000 1.200 103 L HN 0.851 9.093 8.230 0.020 0.000 0.438 104 L N 7.608 128.840 121.223 0.015 0.000 2.168 104 L HA 0.014 nan 4.340 nan 0.000 0.203 104 L C 0.333 177.189 176.870 -0.024 0.000 1.078 104 L CA 2.157 56.995 54.840 -0.002 0.000 0.780 104 L CB 0.760 42.812 42.059 -0.011 0.000 0.939 104 L HN 0.699 8.948 8.230 0.032 0.000 0.451 105 K N -3.528 116.852 120.400 -0.033 0.000 2.587 105 K HA 0.222 nan 4.320 nan 0.000 0.276 105 K C -2.514 174.049 176.600 -0.061 0.000 0.956 105 K CA -0.661 55.598 56.287 -0.045 0.000 0.857 105 K CB 4.026 36.501 32.500 -0.042 0.000 1.431 105 K HN -0.718 7.516 8.250 -0.027 0.000 0.420 106 L N 2.144 123.328 121.223 -0.065 0.000 2.362 106 L HA 0.666 nan 4.340 nan 0.000 0.275 106 L C -0.956 175.873 176.870 -0.067 0.000 0.998 106 L CA -0.763 54.030 54.840 -0.078 0.000 0.820 106 L CB 2.255 44.272 42.059 -0.071 0.000 1.270 106 L HN 0.274 8.470 8.230 -0.057 0.000 0.415 107 E N 0.000 120.154 120.200 -0.077 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 107 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 107 E HN 0.000 8.196 8.360 -0.097 0.105 0.440