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 1bkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DKNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGVPGI 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.661 174.900 -0.398 0.000 0.946 1 G CA 0.000 44.641 45.100 -0.765 0.000 0.502 2 V N 0.392 120.145 119.914 -0.269 0.000 2.760 2 V HA 0.713 4.831 4.120 -0.003 0.000 0.309 2 V C -1.361 174.684 176.094 -0.081 0.000 1.077 2 V CA -0.608 61.621 62.300 -0.118 0.000 0.910 2 V CB 2.101 33.866 31.823 -0.097 0.000 1.008 2 V HN 0.255 nan 8.190 nan 0.000 0.424 3 Q N 3.746 123.524 119.800 -0.037 0.000 2.282 3 Q HA 0.726 5.065 4.340 -0.003 0.000 0.260 3 Q C -1.432 174.559 176.000 -0.015 0.000 0.964 3 Q CA -0.711 55.078 55.803 -0.025 0.000 0.880 3 Q CB 2.627 31.360 28.738 -0.009 0.000 1.286 3 Q HN 0.622 nan 8.270 nan 0.000 0.445 4 V N 2.523 122.427 119.914 -0.016 0.000 2.407 4 V HA 0.309 4.427 4.120 -0.003 0.000 0.291 4 V C -0.712 175.381 176.094 -0.002 0.000 1.018 4 V CA -0.649 61.643 62.300 -0.013 0.000 0.842 4 V CB 1.690 33.503 31.823 -0.017 0.000 0.996 4 V HN 0.745 nan 8.190 nan 0.000 0.426 5 E N 2.210 122.413 120.200 0.004 0.000 2.171 5 E HA 0.519 4.867 4.350 -0.003 0.000 0.271 5 E C -0.721 175.885 176.600 0.009 0.000 0.916 5 E CA -0.562 55.843 56.400 0.008 0.000 0.774 5 E CB 2.075 31.781 29.700 0.011 0.000 1.128 5 E HN 0.609 nan 8.360 nan 0.000 0.403 6 T N 3.237 117.797 114.554 0.010 0.000 2.806 6 T HA 0.263 4.611 4.350 -0.003 0.000 0.290 6 T C 1.179 175.885 174.700 0.010 0.000 0.966 6 T CA -0.245 61.861 62.100 0.010 0.000 1.060 6 T CB 0.590 69.465 68.868 0.012 0.000 0.927 6 T HN 0.393 nan 8.240 nan 0.000 0.485 7 I N 1.214 121.791 120.570 0.011 0.000 2.429 7 I HA 0.079 4.247 4.170 -0.003 0.000 0.247 7 I C 0.962 177.084 176.117 0.009 0.000 1.099 7 I CA 0.576 61.883 61.300 0.011 0.000 1.422 7 I CB 0.310 38.319 38.000 0.016 0.000 1.112 7 I HN 0.410 nan 8.210 nan 0.000 0.430 8 S N 1.225 116.930 115.700 0.007 0.000 2.571 8 S HA 0.407 4.876 4.470 -0.003 0.000 0.284 8 S C -2.510 172.089 174.600 -0.002 0.000 1.128 8 S CA -1.016 57.186 58.200 0.004 0.000 0.970 8 S CB 2.155 65.358 63.200 0.005 0.000 1.039 8 S HN -0.064 nan 8.310 nan 0.000 0.485 9 P HA 0.276 nan 4.420 nan 0.000 0.272 9 P C 0.241 177.523 177.300 -0.031 0.000 1.223 9 P CA -0.121 62.971 63.100 -0.013 0.000 0.784 9 P CB 0.508 32.204 31.700 -0.007 0.000 0.923 10 G N 1.239 110.005 108.800 -0.056 0.000 2.574 10 G HA2 0.165 4.124 3.960 -0.003 0.000 0.248 10 G HA3 0.165 4.124 3.960 -0.003 0.000 0.248 10 G C 0.457 175.298 174.900 -0.099 0.000 1.422 10 G CA -0.223 44.820 45.100 -0.093 0.000 1.051 10 G HN 0.519 nan 8.290 nan 0.000 0.560 11 D N -1.973 118.344 120.400 -0.139 0.000 2.355 11 D HA 0.147 4.786 4.640 -0.003 0.000 0.218 11 D C 1.647 177.884 176.300 -0.105 0.000 1.004 11 D CA 0.897 54.833 54.000 -0.107 0.000 0.880 11 D CB -0.366 40.372 40.800 -0.104 0.000 0.911 11 D HN 1.145 nan 8.370 nan 0.000 0.528 12 G N 0.433 109.136 108.800 -0.162 0.000 2.153 12 G HA2 -0.369 3.590 3.960 -0.003 0.000 0.252 12 G HA3 -0.369 3.590 3.960 -0.003 0.000 0.252 12 G C 1.021 175.940 174.900 0.031 0.000 0.994 12 G CA 0.511 45.582 45.100 -0.048 0.000 0.698 12 G HN 0.504 nan 8.290 nan 0.000 0.521 13 R N -1.805 118.606 120.500 -0.148 0.000 2.871 13 R HA 0.102 4.441 4.340 -0.003 0.000 0.176 13 R C 0.027 176.331 176.300 0.006 0.000 0.830 13 R CA 0.760 56.876 56.100 0.025 0.000 1.160 13 R CB 0.468 30.766 30.300 -0.003 0.000 1.614 13 R HN 0.258 nan 8.270 nan 0.000 0.596 14 T N 2.087 116.506 114.554 -0.224 0.000 2.910 14 T HA 0.408 4.757 4.350 -0.003 0.000 0.323 14 T C -0.894 173.634 174.700 -0.287 0.000 1.091 14 T CA -0.040 61.971 62.100 -0.148 0.000 0.960 14 T CB -0.003 68.792 68.868 -0.122 0.000 1.024 14 T HN -0.072 nan 8.240 nan 0.000 0.509 15 F N 2.950 122.890 119.950 -0.016 0.000 2.450 15 F HA 0.452 4.979 4.527 0.000 0.000 0.332 15 F C -2.079 173.708 175.800 -0.022 0.000 1.093 15 F CA -3.036 54.954 58.000 -0.017 0.000 1.003 15 F CB 0.712 39.704 39.000 -0.013 0.000 1.151 15 F HN 0.254 nan 8.300 nan 0.000 0.474 16 P HA -0.056 nan 4.420 nan 0.000 0.261 16 P C -0.774 176.564 177.300 0.063 0.000 1.165 16 P CA 0.301 63.437 63.100 0.060 0.000 0.759 16 P CB 0.399 32.126 31.700 0.045 0.000 0.772 17 K N 2.990 123.405 120.400 0.025 0.000 2.221 17 K HA 0.387 4.705 4.320 -0.003 0.000 0.243 17 K C 0.333 176.936 176.600 0.005 0.000 0.968 17 K CA -0.996 55.303 56.287 0.020 0.000 0.846 17 K CB 1.491 33.998 32.500 0.013 0.000 1.141 17 K HN 0.357 nan 8.250 nan 0.000 0.434 18 R N -0.202 120.304 120.500 0.010 0.000 2.570 18 R HA 0.064 4.402 4.340 -0.003 0.000 0.277 18 R C 0.719 177.017 176.300 -0.003 0.000 1.039 18 R CA 1.581 57.687 56.100 0.010 0.000 1.065 18 R CB 0.012 30.321 30.300 0.015 0.000 0.964 18 R HN 0.920 nan 8.270 nan 0.000 0.428 19 G N 2.231 111.026 108.800 -0.008 0.000 2.153 19 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.252 19 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.252 19 G C -0.057 174.816 174.900 -0.044 0.000 0.994 19 G CA 0.290 45.377 45.100 -0.022 0.000 0.698 19 G HN 0.598 nan 8.290 nan 0.000 0.521 20 Q N -0.212 119.549 119.800 -0.064 0.000 2.193 20 Q HA 0.566 4.904 4.340 -0.003 0.000 0.246 20 Q C -0.110 175.793 176.000 -0.162 0.000 0.959 20 Q CA -0.334 55.415 55.803 -0.091 0.000 0.904 20 Q CB 1.065 29.752 28.738 -0.084 0.000 1.238 20 Q HN 0.179 nan 8.270 nan 0.000 0.469 21 T N 1.179 115.628 114.554 -0.176 0.000 2.780 21 T HA 0.232 4.581 4.350 -0.003 0.000 0.294 21 T C -0.455 174.054 174.700 -0.319 0.000 0.949 21 T CA -0.371 61.576 62.100 -0.255 0.000 1.074 21 T CB -0.005 68.758 68.868 -0.175 0.000 0.910 21 T HN 0.510 nan 8.240 nan 0.000 0.501 22 C N 3.949 122.912 119.300 -0.561 0.000 2.350 22 C HA 0.638 5.097 4.460 -0.003 0.000 0.348 22 C C 0.407 175.225 174.990 -0.286 0.000 1.260 22 C CA -0.907 57.840 59.018 -0.452 0.000 1.966 22 C CB 0.256 27.616 27.740 -0.632 0.000 2.380 22 C HN 0.629 nan 8.230 nan 0.000 0.535 23 V N 4.537 124.386 119.914 -0.109 0.000 2.417 23 V HA 0.703 4.822 4.120 -0.003 0.000 0.291 23 V C 0.051 176.173 176.094 0.047 0.000 1.024 23 V CA -0.182 62.094 62.300 -0.041 0.000 0.861 23 V CB 1.324 33.108 31.823 -0.065 0.000 0.985 23 V HN 0.833 nan 8.190 nan 0.000 0.436 24 V N 1.700 121.712 119.914 0.163 0.000 3.130 24 V HA 0.681 4.800 4.120 -0.003 0.000 0.310 24 V C -1.002 175.166 176.094 0.123 0.000 1.158 24 V CA -0.901 61.536 62.300 0.228 0.000 1.029 24 V CB 2.174 34.288 31.823 0.485 0.000 1.057 24 V HN 0.839 nan 8.190 nan 0.000 0.436 25 H N 1.125 120.372 119.070 0.294 0.000 2.472 25 H HA 0.811 5.366 4.556 -0.003 0.000 0.338 25 H C -1.152 174.381 175.328 0.341 0.000 1.133 25 H CA -0.048 56.144 56.048 0.241 0.000 1.216 25 H CB 1.909 31.741 29.762 0.118 0.000 1.497 25 H HN 0.889 nan 8.280 nan 0.000 0.500 26 Y N -0.855 119.682 120.300 0.395 0.000 2.597 26 Y HA 0.583 5.131 4.550 -0.002 0.000 0.340 26 Y C -1.245 174.795 175.900 0.234 0.000 1.097 26 Y CA -1.211 57.099 58.100 0.351 0.000 1.037 26 Y CB 1.260 40.050 38.460 0.550 0.000 1.305 26 Y HN 0.596 nan 8.280 nan 0.000 0.463 27 T N -0.393 114.357 114.554 0.327 0.000 2.881 27 T HA 0.764 5.112 4.350 -0.003 0.000 0.290 27 T C -0.330 174.456 174.700 0.143 0.000 1.000 27 T CA -0.330 61.829 62.100 0.099 0.000 0.978 27 T CB 1.207 70.046 68.868 -0.047 0.000 0.997 27 T HN 1.363 nan 8.240 nan 0.000 0.443 28 G N 2.767 111.447 108.800 -0.200 0.000 2.356 28 G HA2 0.663 4.621 3.960 -0.003 0.000 0.322 28 G HA3 0.663 4.621 3.960 -0.003 0.000 0.322 28 G C -0.875 173.158 174.900 -1.445 0.000 1.125 28 G CA -0.928 43.518 45.100 -1.089 0.000 0.885 28 G HN 0.798 nan 8.290 nan 0.000 0.467 29 M N 1.326 120.376 119.600 -0.916 0.000 2.550 29 M HA 0.373 4.852 4.480 -0.003 0.000 0.292 29 M C -0.864 175.454 176.300 0.029 0.000 1.221 29 M CA -0.885 54.193 55.300 -0.370 0.000 0.873 29 M CB 2.392 34.879 32.600 -0.189 0.000 1.727 29 M HN 0.156 nan 8.290 nan 0.000 0.459 30 L N 1.199 122.518 121.223 0.159 0.000 2.468 30 L HA 0.213 4.551 4.340 -0.003 0.000 0.254 30 L C 1.343 178.253 176.870 0.068 0.000 1.171 30 L CA 0.447 55.376 54.840 0.149 0.000 0.809 30 L CB 0.165 42.304 42.059 0.133 0.000 1.155 30 L HN 0.767 nan 8.230 nan 0.000 0.473 31 E N 0.436 120.672 120.200 0.060 0.000 2.409 31 E HA -0.171 4.177 4.350 -0.003 0.000 0.198 31 E C 0.848 177.465 176.600 0.030 0.000 1.024 31 E CA 0.835 57.261 56.400 0.042 0.000 0.861 31 E CB 0.025 29.753 29.700 0.047 0.000 0.788 31 E HN 0.607 nan 8.360 nan 0.000 0.521 32 D N -1.764 118.654 120.400 0.030 0.000 2.328 32 D HA 0.124 4.762 4.640 -0.003 0.000 0.221 32 D C 1.266 177.573 176.300 0.012 0.000 1.072 32 D CA 0.608 54.620 54.000 0.020 0.000 0.850 32 D CB 0.066 40.879 40.800 0.021 0.000 0.922 32 D HN 0.214 nan 8.370 nan 0.000 0.516 33 G N 0.583 109.388 108.800 0.008 0.000 2.213 33 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.226 33 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.226 33 G C 0.238 175.129 174.900 -0.014 0.000 0.992 33 G CA -0.024 45.071 45.100 -0.008 0.000 0.632 33 G HN 0.549 nan 8.290 nan 0.000 0.511 34 K N 1.335 121.740 120.400 0.008 0.000 2.419 34 K HA 0.341 4.659 4.320 -0.003 0.000 0.282 34 K C 0.253 176.854 176.600 0.002 0.000 1.056 34 K CA -0.048 56.249 56.287 0.017 0.000 1.035 34 K CB 0.117 32.644 32.500 0.045 0.000 0.921 34 K HN 0.144 nan 8.250 nan 0.000 0.472 35 K N 3.834 124.206 120.400 -0.046 0.000 2.368 35 K HA 0.042 4.360 4.320 -0.003 0.000 0.282 35 K C 0.284 176.848 176.600 -0.061 0.000 1.035 35 K CA 0.020 56.224 56.287 -0.138 0.000 0.973 35 K CB 0.262 32.686 32.500 -0.127 0.000 0.957 35 K HN 0.551 nan 8.250 nan 0.000 0.474 36 F N -1.366 118.561 119.950 -0.039 0.000 2.727 36 F HA 0.428 4.954 4.527 -0.003 0.000 0.302 36 F C 0.016 175.814 175.800 -0.004 0.000 1.107 36 F CA -0.656 57.326 58.000 -0.030 0.000 1.277 36 F CB 0.539 39.510 39.000 -0.047 0.000 1.079 36 F HN 0.313 nan 8.300 nan 0.000 0.594 37 D N -0.520 119.759 120.400 -0.202 0.000 2.623 37 D HA 0.490 5.128 4.640 -0.003 0.000 0.241 37 D C -1.581 174.640 176.300 -0.133 0.000 1.241 37 D CA -0.333 53.660 54.000 -0.012 0.000 0.788 37 D CB 2.315 43.272 40.800 0.261 0.000 1.413 37 D HN -0.058 nan 8.370 nan 0.000 0.429 38 S N 0.121 115.717 115.700 -0.174 0.000 2.584 38 S HA 0.309 4.777 4.470 -0.003 0.000 0.282 38 S C 0.747 175.153 174.600 -0.322 0.000 1.138 38 S CA 0.202 58.221 58.200 -0.302 0.000 0.987 38 S CB 0.550 63.645 63.200 -0.176 0.000 1.137 38 S HN 0.468 nan 8.310 nan 0.000 0.457 39 S N 4.797 120.169 115.700 -0.546 0.000 2.368 39 S HA -0.128 4.340 4.470 -0.003 0.000 0.225 39 S C 1.782 176.349 174.600 -0.054 0.000 1.030 39 S CA 0.896 58.950 58.200 -0.243 0.000 0.999 39 S CB -0.461 62.660 63.200 -0.132 0.000 0.844 39 S HN 0.719 nan 8.310 nan 0.000 0.459 40 R N 1.683 122.115 120.500 -0.114 0.000 2.133 40 R HA -0.080 4.258 4.340 -0.003 0.000 0.247 40 R C 1.038 177.284 176.300 -0.091 0.000 1.151 40 R CA 1.831 57.830 56.100 -0.167 0.000 0.971 40 R CB -0.568 29.577 30.300 -0.258 0.000 0.866 40 R HN 0.462 nan 8.270 nan 0.000 0.447 41 D N -0.619 119.731 120.400 -0.083 0.000 2.336 41 D HA -0.013 4.625 4.640 -0.003 0.000 0.229 41 D C 0.200 176.486 176.300 -0.024 0.000 1.061 41 D CA 0.777 54.746 54.000 -0.053 0.000 0.875 41 D CB 0.339 41.104 40.800 -0.059 0.000 0.904 41 D HN 0.242 nan 8.370 nan 0.000 0.525 42 K N -0.100 120.294 120.400 -0.010 0.000 2.506 42 K HA 0.196 4.514 4.320 -0.003 0.000 0.204 42 K C 0.274 176.896 176.600 0.036 0.000 1.045 42 K CA -0.391 55.906 56.287 0.017 0.000 1.074 42 K CB 0.769 33.286 32.500 0.029 0.000 0.842 42 K HN -0.206 nan 8.250 nan 0.000 0.514 43 N N 1.020 119.737 118.700 0.027 0.000 2.782 43 N HA -0.278 4.461 4.740 -0.003 0.000 0.218 43 N C 0.182 175.772 175.510 0.133 0.000 0.208 43 N CA 1.709 54.788 53.050 0.049 0.000 3.966 43 N CB -0.910 37.602 38.487 0.041 0.000 0.926 43 N HN 0.225 nan 8.380 nan 0.000 0.246 44 K N 4.285 124.765 120.400 0.133 0.000 2.584 44 K HA -0.039 4.280 4.320 -0.003 0.000 0.277 44 K C -2.198 174.547 176.600 0.242 0.000 0.960 44 K CA 0.157 56.539 56.287 0.157 0.000 0.975 44 K CB 0.249 32.822 32.500 0.121 0.000 0.885 44 K HN 0.267 nan 8.250 nan 0.000 0.515 45 P HA 0.070 nan 4.420 nan 0.000 0.284 45 P C -1.104 176.286 177.300 0.151 0.000 1.258 45 P CA -0.361 62.685 63.100 -0.090 0.000 0.824 45 P CB 0.609 32.159 31.700 -0.250 0.000 1.038 46 F N 2.769 122.787 119.950 0.113 0.000 2.385 46 F HA 0.413 4.938 4.527 -0.003 0.000 0.336 46 F C -0.048 175.896 175.800 0.239 0.000 1.100 46 F CA -0.252 57.884 58.000 0.226 0.000 1.116 46 F CB 1.092 40.344 39.000 0.420 0.000 1.166 46 F HN 0.126 nan 8.300 nan 0.000 0.511 47 K N 7.013 127.096 120.400 -0.529 0.000 2.324 47 K HA 0.534 4.852 4.320 -0.003 0.000 0.253 47 K C -1.511 174.756 176.600 -0.554 0.000 0.932 47 K CA -0.647 55.396 56.287 -0.406 0.000 0.799 47 K CB 2.364 34.728 32.500 -0.227 0.000 1.154 47 K HN 0.617 nan 8.250 nan 0.000 0.425 48 F N -0.872 118.788 119.950 -0.482 0.000 2.685 48 F HA 0.613 5.138 4.527 -0.003 0.000 0.315 48 F C -1.322 174.411 175.800 -0.113 0.000 1.126 48 F CA -1.438 56.378 58.000 -0.306 0.000 0.950 48 F CB 1.217 40.061 39.000 -0.260 0.000 1.360 48 F HN 0.248 nan 8.300 nan 0.000 0.469 49 M N 2.376 121.943 119.600 -0.055 0.000 2.456 49 M HA 0.490 4.968 4.480 -0.003 0.000 0.324 49 M C -1.373 174.973 176.300 0.078 0.000 1.124 49 M CA -0.900 54.325 55.300 -0.124 0.000 0.959 49 M CB 2.126 34.696 32.600 -0.051 0.000 1.692 49 M HN 0.564 nan 8.290 nan 0.000 0.444 50 L N 1.682 122.904 121.223 -0.003 0.000 2.417 50 L HA 0.475 4.813 4.340 -0.003 0.000 0.268 50 L C 1.089 178.009 176.870 0.082 0.000 1.158 50 L CA 1.076 55.986 54.840 0.116 0.000 0.819 50 L CB 1.027 43.132 42.059 0.077 0.000 1.112 50 L HN 0.986 nan 8.230 nan 0.000 0.458 51 G N 1.942 110.803 108.800 0.101 0.000 2.160 51 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.244 51 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.244 51 G C 0.643 175.577 174.900 0.056 0.000 1.022 51 G CA 0.411 45.552 45.100 0.068 0.000 0.741 51 G HN 0.632 nan 8.290 nan 0.000 0.508 52 K N -0.580 119.862 120.400 0.070 0.000 2.536 52 K HA 0.307 4.626 4.320 -0.003 0.000 0.203 52 K C 1.242 177.871 176.600 0.049 0.000 1.063 52 K CA -0.008 56.310 56.287 0.052 0.000 1.063 52 K CB 0.393 32.924 32.500 0.053 0.000 0.843 52 K HN 0.402 nan 8.250 nan 0.000 0.521 53 Q N 0.274 120.105 119.800 0.050 0.000 2.461 53 Q HA -0.266 4.072 4.340 -0.003 0.000 0.264 53 Q C 0.720 176.740 176.000 0.033 0.000 1.085 53 Q CA 1.443 57.265 55.803 0.032 0.000 1.006 53 Q CB -1.158 27.589 28.738 0.016 0.000 1.437 53 Q HN 0.624 nan 8.270 nan 0.000 0.514 54 E N -0.812 119.424 120.200 0.060 0.000 2.400 54 E HA 0.109 4.458 4.350 -0.003 0.000 0.195 54 E C 0.645 177.265 176.600 0.033 0.000 1.012 54 E CA 0.784 57.219 56.400 0.059 0.000 0.875 54 E CB 0.616 30.369 29.700 0.088 0.000 0.859 54 E HN 0.272 nan 8.360 nan 0.000 0.498 55 V N -0.113 119.804 119.914 0.005 0.000 3.113 55 V HA 0.476 4.594 4.120 -0.003 0.000 0.316 55 V C 0.448 176.478 176.094 -0.107 0.000 1.125 55 V CA -1.487 60.741 62.300 -0.120 0.000 1.026 55 V CB 1.421 33.092 31.823 -0.252 0.000 1.080 55 V HN 0.221 nan 8.190 nan 0.000 0.444 56 I N -1.109 119.348 120.570 -0.188 0.000 2.752 56 I HA 0.377 4.545 4.170 -0.003 0.000 0.287 56 I C 1.618 177.720 176.117 -0.025 0.000 1.188 56 I CA -0.248 60.950 61.300 -0.170 0.000 1.427 56 I CB 0.217 38.022 38.000 -0.326 0.000 1.365 56 I HN 0.773 nan 8.210 nan 0.000 0.585 57 R N 4.664 125.165 120.500 0.002 0.000 2.127 57 R HA -0.083 4.256 4.340 -0.003 0.000 0.238 57 R C 2.027 178.466 176.300 0.231 0.000 1.134 57 R CA 1.987 58.156 56.100 0.115 0.000 0.975 57 R CB -0.963 29.385 30.300 0.079 0.000 0.865 57 R HN 0.985 nan 8.270 nan 0.000 0.447 58 G N -1.183 107.776 108.800 0.265 0.000 2.422 58 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.218 58 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.218 58 G C 1.032 176.007 174.900 0.125 0.000 1.146 58 G CA 0.609 45.840 45.100 0.219 0.000 0.769 58 G HN 0.381 nan 8.290 nan 0.000 0.547 59 W N 0.911 122.135 121.300 -0.127 0.000 2.355 59 W HA 0.023 4.682 4.660 -0.002 0.000 0.309 59 W C 2.603 179.050 176.519 -0.120 0.000 1.206 59 W CA 1.401 58.602 57.345 -0.241 0.000 1.284 59 W CB -0.326 28.863 29.460 -0.451 0.000 1.145 59 W HN 0.351 nan 8.180 nan 0.000 0.502 60 E N 0.045 120.358 120.200 0.189 0.000 2.038 60 E HA -0.270 4.079 4.350 -0.003 0.000 0.195 60 E C 1.874 178.547 176.600 0.123 0.000 1.000 60 E CA 2.120 58.635 56.400 0.192 0.000 0.803 60 E CB -0.205 29.601 29.700 0.176 0.000 0.750 60 E HN 0.326 nan 8.360 nan 0.000 0.448 61 E N -0.800 119.453 120.200 0.087 0.000 2.204 61 E HA -0.104 4.244 4.350 -0.003 0.000 0.194 61 E C 1.966 178.564 176.600 -0.003 0.000 0.989 61 E CA 0.670 57.097 56.400 0.044 0.000 0.824 61 E CB -0.048 29.669 29.700 0.028 0.000 0.756 61 E HN 0.409 nan 8.360 nan 0.000 0.477 62 G N 0.836 109.605 108.800 -0.053 0.000 2.395 62 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.214 62 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.214 62 G C 1.719 176.556 174.900 -0.105 0.000 1.177 62 G CA 0.261 45.295 45.100 -0.110 0.000 0.794 62 G HN 0.103 nan 8.290 nan 0.000 0.532 63 V N 1.614 121.454 119.914 -0.124 0.000 2.453 63 V HA -0.030 4.089 4.120 -0.003 0.000 0.247 63 V C 3.270 179.399 176.094 0.059 0.000 1.048 63 V CA 1.626 63.894 62.300 -0.053 0.000 1.049 63 V CB -0.544 31.318 31.823 0.064 0.000 0.672 63 V HN 0.436 nan 8.190 nan 0.000 0.457 64 A N -0.713 122.158 122.820 0.084 0.000 2.084 64 A HA -0.278 4.040 4.320 -0.003 0.000 0.221 64 A C 2.038 179.700 177.584 0.130 0.000 1.161 64 A CA 1.669 53.767 52.037 0.101 0.000 0.653 64 A CB -0.410 18.634 19.000 0.074 0.000 0.802 64 A HN 0.661 nan 8.150 nan 0.000 0.457 65 Q N -1.232 118.629 119.800 0.101 0.000 2.360 65 Q HA 0.279 4.618 4.340 -0.003 0.000 0.202 65 Q C -0.143 176.009 176.000 0.255 0.000 0.915 65 Q CA -0.073 55.810 55.803 0.134 0.000 0.943 65 Q CB 0.171 28.937 28.738 0.046 0.000 1.064 65 Q HN 0.659 nan 8.270 nan 0.000 0.511 66 M N 0.305 120.028 119.600 0.206 0.000 2.472 66 M HA 0.279 4.757 4.480 -0.003 0.000 0.331 66 M C -0.122 176.138 176.300 -0.067 0.000 1.170 66 M CA -0.594 54.753 55.300 0.079 0.000 1.009 66 M CB 2.043 34.643 32.600 -0.001 0.000 1.672 66 M HN -0.071 nan 8.290 nan 0.000 0.453 67 S N 0.772 116.275 115.700 -0.328 0.000 2.681 67 S HA 0.660 5.129 4.470 -0.003 0.000 0.299 67 S C -0.314 174.105 174.600 -0.301 0.000 1.113 67 S CA -1.033 56.776 58.200 -0.651 0.000 1.013 67 S CB 1.255 63.827 63.200 -1.048 0.000 1.076 67 S HN 0.460 nan 8.310 nan 0.000 0.534 68 V N 1.902 121.661 119.914 -0.258 0.000 2.599 68 V HA 0.444 4.563 4.120 -0.003 0.000 0.300 68 V C 1.661 177.691 176.094 -0.107 0.000 1.034 68 V CA 1.409 63.625 62.300 -0.140 0.000 1.115 68 V CB -0.349 31.406 31.823 -0.114 0.000 0.934 68 V HN 1.555 nan 8.190 nan 0.000 0.485 69 G N 3.235 111.997 108.800 -0.062 0.000 2.195 69 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.246 69 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.246 69 G C 0.291 175.173 174.900 -0.030 0.000 0.984 69 G CA 0.334 45.413 45.100 -0.036 0.000 0.633 69 G HN 0.763 nan 8.290 nan 0.000 0.525 70 Q N 0.283 120.054 119.800 -0.047 0.000 2.352 70 Q HA 0.544 4.883 4.340 -0.003 0.000 0.260 70 Q C 0.341 176.339 176.000 -0.004 0.000 0.976 70 Q CA -0.316 55.467 55.803 -0.033 0.000 0.881 70 Q CB 0.388 29.095 28.738 -0.051 0.000 1.235 70 Q HN 0.437 nan 8.270 nan 0.000 0.419 71 R N 1.624 122.127 120.500 0.005 0.000 2.437 71 R HA 0.722 5.061 4.340 -0.003 0.000 0.310 71 R C -1.831 174.477 176.300 0.014 0.000 0.955 71 R CA -0.153 55.960 56.100 0.022 0.000 0.851 71 R CB 1.495 31.812 30.300 0.028 0.000 1.161 71 R HN 0.654 nan 8.270 nan 0.000 0.446 72 A N 3.568 126.396 122.820 0.014 0.000 2.587 72 A HA 0.440 4.759 4.320 -0.003 0.000 0.293 72 A C -1.591 176.004 177.584 0.019 0.000 1.087 72 A CA -0.860 51.181 52.037 0.007 0.000 0.692 72 A CB 1.648 20.640 19.000 -0.015 0.000 1.291 72 A HN 0.648 nan 8.150 nan 0.000 0.407 73 K N 1.098 121.512 120.400 0.024 0.000 2.253 73 K HA 0.572 4.891 4.320 -0.003 0.000 0.277 73 K C -1.518 175.104 176.600 0.037 0.000 1.053 73 K CA -0.363 55.951 56.287 0.044 0.000 0.892 73 K CB 0.423 32.945 32.500 0.037 0.000 1.102 73 K HN 0.438 nan 8.250 nan 0.000 0.469 74 L N 3.933 125.194 121.223 0.063 0.000 2.272 74 L HA 0.358 4.696 4.340 -0.003 0.000 0.289 74 L C -0.309 176.635 176.870 0.123 0.000 1.032 74 L CA 0.001 54.868 54.840 0.046 0.000 0.810 74 L CB 1.609 43.648 42.059 -0.034 0.000 1.205 74 L HN 0.627 nan 8.230 nan 0.000 0.422 75 T N 5.162 119.767 114.554 0.085 0.000 2.771 75 T HA 0.672 5.021 4.350 -0.003 0.000 0.281 75 T C -0.017 174.744 174.700 0.103 0.000 0.982 75 T CA -0.173 61.989 62.100 0.104 0.000 0.978 75 T CB 0.703 69.608 68.868 0.062 0.000 0.930 75 T HN 0.239 nan 8.240 nan 0.000 0.447 76 I N 2.363 123.030 120.570 0.162 0.000 2.406 76 I HA 0.302 4.470 4.170 -0.003 0.000 0.290 76 I C 0.548 176.752 176.117 0.145 0.000 0.999 76 I CA -0.744 60.651 61.300 0.159 0.000 1.124 76 I CB 1.906 40.064 38.000 0.263 0.000 1.289 76 I HN 0.525 nan 8.210 nan 0.000 0.441 77 S N 7.033 122.804 115.700 0.118 0.000 2.573 77 S HA 0.069 4.538 4.470 -0.003 0.000 0.277 77 S C -1.597 173.105 174.600 0.170 0.000 1.346 77 S CA -0.783 57.499 58.200 0.136 0.000 1.034 77 S CB 0.564 63.849 63.200 0.141 0.000 0.879 77 S HN 0.474 nan 8.310 nan 0.000 0.528 78 P HA -0.133 nan 4.420 nan 0.000 0.216 78 P C 0.827 178.178 177.300 0.086 0.000 1.153 78 P CA 1.040 64.207 63.100 0.112 0.000 0.858 78 P CB 0.063 31.835 31.700 0.119 0.000 0.789 79 D N -2.601 117.871 120.400 0.120 0.000 2.348 79 D HA -0.136 4.502 4.640 -0.003 0.000 0.216 79 D C 0.703 176.922 176.300 -0.135 0.000 0.970 79 D CA 0.718 54.728 54.000 0.017 0.000 0.889 79 D CB -0.363 40.459 40.800 0.037 0.000 0.912 79 D HN 0.174 nan 8.370 nan 0.000 0.524 80 Y N -0.872 119.413 120.300 -0.025 0.000 2.524 80 Y HA 0.517 5.065 4.550 -0.002 0.000 0.266 80 Y C 0.883 176.725 175.900 -0.098 0.000 1.180 80 Y CA -0.072 58.004 58.100 -0.041 0.000 1.244 80 Y CB 0.454 38.911 38.460 -0.004 0.000 1.125 80 Y HN 0.020 nan 8.280 nan 0.000 0.524 81 A N -1.525 121.249 122.820 -0.078 0.000 3.141 81 A HA 0.356 4.674 4.320 -0.003 0.000 0.187 81 A C -0.333 176.931 177.584 -0.533 0.000 1.089 81 A CA -0.200 51.633 52.037 -0.340 0.000 1.284 81 A CB -0.134 18.803 19.000 -0.104 0.000 1.762 81 A HN 0.081 nan 8.150 nan 0.000 0.626 82 Y N 1.154 121.447 120.300 -0.012 0.000 2.524 82 Y HA 0.417 4.966 4.550 -0.002 0.000 0.266 82 Y C 1.744 177.599 175.900 -0.075 0.000 1.180 82 Y CA 0.159 58.223 58.100 -0.059 0.000 1.244 82 Y CB -0.246 38.162 38.460 -0.087 0.000 1.125 82 Y HN 1.030 nan 8.280 nan 0.000 0.524 83 G N 1.462 110.275 108.800 0.023 0.000 2.582 83 G HA2 -0.371 3.588 3.960 -0.003 0.000 0.288 83 G HA3 -0.371 3.588 3.960 -0.003 0.000 0.288 83 G C 1.351 176.182 174.900 -0.114 0.000 1.247 83 G CA 0.471 45.562 45.100 -0.015 0.000 0.972 83 G HN 0.579 nan 8.290 nan 0.000 0.557 84 A N -1.609 121.108 122.820 -0.172 0.000 2.206 84 A HA 0.369 4.687 4.320 -0.003 0.000 0.211 84 A C 2.359 179.759 177.584 -0.307 0.000 1.158 84 A CA 2.496 54.267 52.037 -0.443 0.000 0.761 84 A CB -0.390 18.507 19.000 -0.171 0.000 0.801 84 A HN 1.005 nan 8.150 nan 0.000 0.473 85 T N -0.996 113.471 114.554 -0.145 0.000 2.983 85 T HA 0.425 4.773 4.350 -0.003 0.000 0.250 85 T C 1.343 175.982 174.700 -0.101 0.000 1.037 85 T CA 1.043 63.084 62.100 -0.097 0.000 1.142 85 T CB -0.273 68.568 68.868 -0.044 0.000 0.876 85 T HN 1.382 nan 8.240 nan 0.000 0.455 86 G N 0.813 109.574 108.800 -0.065 0.000 2.642 86 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.231 86 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.231 86 G C -0.719 174.059 174.900 -0.203 0.000 1.338 86 G CA -0.440 44.600 45.100 -0.099 0.000 0.883 86 G HN 0.586 nan 8.290 nan 0.000 0.570 87 V N 2.330 122.056 119.914 -0.312 0.000 2.577 87 V HA 0.549 4.667 4.120 -0.003 0.000 0.303 87 V C -1.947 174.006 176.094 -0.235 0.000 1.042 87 V CA -0.923 61.159 62.300 -0.365 0.000 0.872 87 V CB 2.233 33.696 31.823 -0.600 0.000 0.998 87 V HN 0.772 nan 8.190 nan 0.000 0.423 88 P HA 0.125 nan 4.420 nan 0.000 0.262 88 P C 0.994 178.229 177.300 -0.107 0.000 1.199 88 P CA 1.374 64.405 63.100 -0.114 0.000 0.763 88 P CB 0.585 32.233 31.700 -0.087 0.000 0.790 89 G N 3.028 111.774 108.800 -0.091 0.000 2.184 89 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.264 89 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.264 89 G C 0.607 175.454 174.900 -0.088 0.000 0.975 89 G CA 0.385 45.440 45.100 -0.074 0.000 0.642 89 G HN 0.535 nan 8.290 nan 0.000 0.536 90 I N -1.156 119.330 120.570 -0.141 0.000 4.193 90 I HA 0.324 4.493 4.170 -0.003 0.000 0.287 90 I C 0.227 176.191 176.117 -0.255 0.000 1.175 90 I CA 0.019 61.215 61.300 -0.173 0.000 1.320 90 I CB 0.311 38.183 38.000 -0.214 0.000 1.523 90 I HN -0.069 nan 8.210 nan 0.000 0.450 91 I N 4.151 124.537 120.570 -0.306 0.000 2.389 91 I HA 0.362 4.531 4.170 -0.003 0.000 0.288 91 I C -2.397 173.614 176.117 -0.177 0.000 0.999 91 I CA -2.220 58.894 61.300 -0.310 0.000 1.129 91 I CB 1.175 38.931 38.000 -0.408 0.000 1.288 91 I HN -0.166 nan 8.210 nan 0.000 0.444 92 P HA 0.220 nan 4.420 nan 0.000 0.272 92 P C -2.660 174.598 177.300 -0.071 0.000 1.240 92 P CA -1.435 61.625 63.100 -0.067 0.000 0.791 92 P CB -0.607 31.078 31.700 -0.024 0.000 0.978 93 P HA -0.103 nan 4.420 nan 0.000 0.263 93 P C 0.127 177.354 177.300 -0.123 0.000 1.175 93 P CA 1.097 64.078 63.100 -0.198 0.000 0.761 93 P CB -0.444 31.136 31.700 -0.200 0.000 0.794 94 H N -1.596 117.490 119.070 0.027 0.000 2.992 94 H HA -0.186 4.369 4.556 -0.003 0.000 0.266 94 H C 0.288 175.639 175.328 0.037 0.000 1.200 94 H CA 0.781 56.849 56.048 0.032 0.000 1.135 94 H CB -1.906 27.870 29.762 0.023 0.000 1.282 94 H HN 0.583 nan 8.280 nan 0.000 0.351 95 A N 1.216 124.088 122.820 0.087 0.000 2.366 95 A HA 0.439 4.758 4.320 -0.003 0.000 0.272 95 A C 0.777 178.419 177.584 0.097 0.000 1.135 95 A CA 0.116 52.200 52.037 0.078 0.000 0.804 95 A CB 0.488 19.507 19.000 0.032 0.000 1.064 95 A HN 0.221 nan 8.150 nan 0.000 0.499 96 T N 3.369 117.981 114.554 0.095 0.000 2.869 96 T HA 0.472 4.820 4.350 -0.003 0.000 0.295 96 T C -0.003 174.766 174.700 0.115 0.000 0.987 96 T CA 0.201 62.364 62.100 0.105 0.000 1.109 96 T CB 0.095 69.015 68.868 0.087 0.000 0.932 96 T HN 0.428 nan 8.240 nan 0.000 0.518 97 L N 2.965 124.280 121.223 0.154 0.000 2.334 97 L HA 0.707 5.045 4.340 -0.003 0.000 0.273 97 L C -0.623 176.326 176.870 0.132 0.000 1.013 97 L CA -1.182 53.753 54.840 0.157 0.000 0.816 97 L CB 1.906 44.117 42.059 0.253 0.000 1.278 97 L HN 0.301 nan 8.230 nan 0.000 0.431 98 V N 2.382 122.294 119.914 -0.003 0.000 2.444 98 V HA 0.436 4.555 4.120 -0.003 0.000 0.294 98 V C -0.774 175.266 176.094 -0.090 0.000 1.022 98 V CA -0.399 61.920 62.300 0.032 0.000 0.850 98 V CB 1.586 33.419 31.823 0.016 0.000 0.992 98 V HN 0.382 nan 8.190 nan 0.000 0.426 99 F N 2.400 122.433 119.950 0.138 0.000 2.458 99 F HA 0.447 4.972 4.527 -0.003 0.000 0.336 99 F C 0.352 176.207 175.800 0.092 0.000 1.114 99 F CA -0.567 57.533 58.000 0.166 0.000 0.987 99 F CB 1.605 40.784 39.000 0.299 0.000 1.130 99 F HN 0.406 nan 8.300 nan 0.000 0.458 100 D N 3.580 124.149 120.400 0.282 0.000 2.347 100 D HA 0.377 5.016 4.640 -0.003 0.000 0.235 100 D C -1.131 175.310 176.300 0.234 0.000 1.149 100 D CA 0.092 54.198 54.000 0.176 0.000 0.850 100 D CB 1.263 42.130 40.800 0.113 0.000 1.061 100 D HN 0.209 nan 8.370 nan 0.000 0.487 101 V N 3.891 123.893 119.914 0.146 0.000 2.604 101 V HA 0.355 4.474 4.120 -0.003 0.000 0.305 101 V C -0.019 176.136 176.094 0.101 0.000 1.043 101 V CA -0.895 61.487 62.300 0.136 0.000 0.888 101 V CB 1.998 33.754 31.823 -0.113 0.000 0.995 101 V HN 0.495 nan 8.190 nan 0.000 0.429 102 E N 3.044 123.338 120.200 0.157 0.000 2.165 102 E HA 0.493 4.841 4.350 -0.003 0.000 0.266 102 E C -1.503 175.161 176.600 0.107 0.000 0.889 102 E CA -0.865 55.606 56.400 0.118 0.000 0.756 102 E CB 1.814 31.606 29.700 0.154 0.000 1.131 102 E HN 0.564 nan 8.360 nan 0.000 0.411 103 L N 6.384 127.638 121.223 0.051 0.000 2.261 103 L HA 0.253 4.591 4.340 -0.003 0.000 0.289 103 L C -0.321 176.559 176.870 0.016 0.000 1.059 103 L CA 0.332 55.194 54.840 0.036 0.000 0.816 103 L CB 0.619 42.675 42.059 -0.005 0.000 1.191 103 L HN 0.819 nan 8.230 nan 0.000 0.431 104 L N 3.681 124.914 121.223 0.017 0.000 2.316 104 L HA 0.316 4.655 4.340 -0.003 0.000 0.207 104 L C 0.660 177.518 176.870 -0.020 0.000 1.070 104 L CA 0.201 55.044 54.840 0.004 0.000 0.820 104 L CB -0.083 41.974 42.059 -0.003 0.000 0.992 104 L HN 0.661 nan 8.230 nan 0.000 0.466 105 K N -0.062 120.317 120.400 -0.034 0.000 2.610 105 K HA 0.487 4.806 4.320 -0.003 0.000 0.278 105 K C -2.007 174.553 176.600 -0.066 0.000 0.964 105 K CA -0.599 55.659 56.287 -0.047 0.000 0.859 105 K CB 1.664 34.138 32.500 -0.042 0.000 1.434 105 K HN -0.120 nan 8.250 nan 0.000 0.410 106 L N 2.656 123.837 121.223 -0.069 0.000 2.365 106 L HA 0.558 4.897 4.340 -0.003 0.000 0.273 106 L C -0.465 176.361 176.870 -0.074 0.000 1.000 106 L CA -0.649 54.139 54.840 -0.085 0.000 0.819 106 L CB 2.033 44.048 42.059 -0.074 0.000 1.284 106 L HN 0.723 nan 8.230 nan 0.000 0.418 107 E N 0.000 120.147 120.200 -0.088 0.000 2.725 107 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 107 E CA 0.000 56.358 56.400 -0.071 0.000 0.976 107 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440