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 2fke_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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.625 174.900 -0.459 0.000 0.946 1 G CA 0.000 44.596 45.100 -0.841 0.000 0.502 2 V N 0.179 119.909 119.914 -0.308 0.000 2.789 2 V HA 0.755 4.873 4.120 -0.004 0.000 0.311 2 V C -1.230 174.817 176.094 -0.078 0.000 1.073 2 V CA -0.538 61.689 62.300 -0.122 0.000 0.921 2 V CB 1.827 33.612 31.823 -0.064 0.000 1.009 2 V HN 0.758 nan 8.190 nan 0.000 0.426 3 Q N 4.104 123.883 119.800 -0.035 0.000 2.316 3 Q HA 0.662 4.999 4.340 -0.004 0.000 0.264 3 Q C -1.429 174.565 176.000 -0.009 0.000 0.987 3 Q CA -0.725 55.065 55.803 -0.021 0.000 0.852 3 Q CB 2.608 31.340 28.738 -0.009 0.000 1.287 3 Q HN 0.639 nan 8.270 nan 0.000 0.448 4 V N 2.665 122.573 119.914 -0.010 0.000 2.384 4 V HA 0.301 4.419 4.120 -0.004 0.000 0.287 4 V C -0.496 175.599 176.094 0.002 0.000 1.020 4 V CA -0.604 61.692 62.300 -0.007 0.000 0.850 4 V CB 1.525 33.344 31.823 -0.007 0.000 0.987 4 V HN 0.735 nan 8.190 nan 0.000 0.436 5 E N 2.533 122.736 120.200 0.006 0.000 2.155 5 E HA 0.395 4.743 4.350 -0.004 0.000 0.264 5 E C -0.689 175.916 176.600 0.009 0.000 0.886 5 E CA -0.582 55.823 56.400 0.009 0.000 0.752 5 E CB 1.934 31.641 29.700 0.011 0.000 1.133 5 E HN 0.605 nan 8.360 nan 0.000 0.414 6 T N 3.421 117.981 114.554 0.010 0.000 2.851 6 T HA 0.166 4.513 4.350 -0.004 0.000 0.298 6 T C 1.274 175.979 174.700 0.007 0.000 0.977 6 T CA 0.071 62.176 62.100 0.008 0.000 1.126 6 T CB 0.519 69.394 68.868 0.011 0.000 0.916 6 T HN 0.393 nan 8.240 nan 0.000 0.529 7 I N 1.370 121.944 120.570 0.006 0.000 2.512 7 I HA 0.105 4.272 4.170 -0.004 0.000 0.247 7 I C 1.304 177.423 176.117 0.004 0.000 1.094 7 I CA 0.436 61.740 61.300 0.006 0.000 1.427 7 I CB 0.289 38.294 38.000 0.009 0.000 1.149 7 I HN 0.447 nan 8.210 nan 0.000 0.438 8 S N 0.658 116.359 115.700 0.002 0.000 2.547 8 S HA 0.468 4.936 4.470 -0.004 0.000 0.281 8 S C -2.652 171.944 174.600 -0.007 0.000 1.118 8 S CA -1.615 56.584 58.200 -0.002 0.000 0.947 8 S CB 1.604 64.804 63.200 -0.001 0.000 1.053 8 S HN -0.183 nan 8.310 nan 0.000 0.482 9 P HA 0.286 nan 4.420 nan 0.000 0.271 9 P C 0.255 177.535 177.300 -0.033 0.000 1.218 9 P CA -0.083 63.008 63.100 -0.015 0.000 0.780 9 P CB 0.399 32.094 31.700 -0.008 0.000 0.901 10 G N 1.410 110.175 108.800 -0.058 0.000 2.509 10 G HA2 0.153 4.110 3.960 -0.004 0.000 0.269 10 G HA3 0.153 4.110 3.960 -0.004 0.000 0.269 10 G C 0.535 175.376 174.900 -0.099 0.000 1.416 10 G CA -0.274 44.767 45.100 -0.099 0.000 1.052 10 G HN 0.513 nan 8.290 nan 0.000 0.542 11 D N -1.997 118.320 120.400 -0.137 0.000 2.347 11 D HA 0.108 4.746 4.640 -0.004 0.000 0.215 11 D C 1.712 177.954 176.300 -0.096 0.000 0.976 11 D CA 0.978 54.915 54.000 -0.104 0.000 0.884 11 D CB -0.451 40.288 40.800 -0.102 0.000 0.915 11 D HN 1.120 nan 8.370 nan 0.000 0.526 12 G N 1.411 110.126 108.800 -0.143 0.000 2.166 12 G HA2 -0.401 3.556 3.960 -0.004 0.000 0.260 12 G HA3 -0.401 3.556 3.960 -0.004 0.000 0.260 12 G C 1.034 175.967 174.900 0.055 0.000 0.986 12 G CA 0.899 45.984 45.100 -0.024 0.000 0.683 12 G HN 0.671 nan 8.290 nan 0.000 0.527 13 R N -2.591 117.854 120.500 -0.092 0.000 2.646 13 R HA 0.221 4.558 4.340 -0.004 0.000 0.226 13 R C 0.118 176.438 176.300 0.033 0.000 0.928 13 R CA 0.645 56.785 56.100 0.068 0.000 1.010 13 R CB 0.092 30.413 30.300 0.034 0.000 1.516 13 R HN 0.217 nan 8.270 nan 0.000 0.621 14 T N 2.188 116.622 114.554 -0.200 0.000 2.929 14 T HA 0.459 4.806 4.350 -0.004 0.000 0.331 14 T C -1.180 173.348 174.700 -0.287 0.000 1.120 14 T CA -0.309 61.709 62.100 -0.136 0.000 0.973 14 T CB 0.158 68.957 68.868 -0.114 0.000 1.036 14 T HN -0.020 nan 8.240 nan 0.000 0.502 15 F N 3.039 122.980 119.950 -0.016 0.000 2.458 15 F HA 0.475 5.000 4.527 -0.004 0.000 0.330 15 F C -2.069 173.717 175.800 -0.023 0.000 1.082 15 F CA -2.854 55.136 58.000 -0.016 0.000 0.995 15 F CB 0.897 39.890 39.000 -0.011 0.000 1.170 15 F HN 0.264 nan 8.300 nan 0.000 0.478 16 P HA 0.128 nan 4.420 nan 0.000 0.267 16 P C -1.131 176.203 177.300 0.057 0.000 1.205 16 P CA -0.195 62.935 63.100 0.049 0.000 0.765 16 P CB 0.519 32.234 31.700 0.025 0.000 0.828 17 K N 2.818 123.229 120.400 0.019 0.000 2.123 17 K HA 0.375 4.693 4.320 -0.004 0.000 0.259 17 K C 0.253 176.850 176.600 -0.005 0.000 0.960 17 K CA -0.784 55.512 56.287 0.014 0.000 0.872 17 K CB 1.247 33.752 32.500 0.009 0.000 1.079 17 K HN 0.327 nan 8.250 nan 0.000 0.440 18 R N 0.436 120.939 120.500 0.005 0.000 2.585 18 R HA 0.025 4.362 4.340 -0.004 0.000 0.275 18 R C 0.866 177.157 176.300 -0.015 0.000 1.018 18 R CA 1.087 57.188 56.100 0.001 0.000 1.072 18 R CB 0.066 30.374 30.300 0.013 0.000 0.953 18 R HN 1.018 nan 8.270 nan 0.000 0.419 19 G N 1.373 110.157 108.800 -0.027 0.000 2.176 19 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.253 19 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.253 19 G C 0.085 174.951 174.900 -0.057 0.000 0.979 19 G CA -0.107 44.972 45.100 -0.035 0.000 0.641 19 G HN 0.574 nan 8.290 nan 0.000 0.530 20 Q N 0.167 119.921 119.800 -0.077 0.000 2.205 20 Q HA 0.596 4.933 4.340 -0.004 0.000 0.249 20 Q C -0.386 175.515 176.000 -0.166 0.000 0.948 20 Q CA -0.245 55.500 55.803 -0.098 0.000 0.895 20 Q CB 1.239 29.925 28.738 -0.087 0.000 1.249 20 Q HN 0.174 nan 8.270 nan 0.000 0.458 21 T N 1.128 115.580 114.554 -0.170 0.000 2.744 21 T HA 0.285 4.632 4.350 -0.004 0.000 0.291 21 T C -0.553 173.977 174.700 -0.284 0.000 0.957 21 T CA -0.415 61.540 62.100 -0.240 0.000 1.002 21 T CB 0.122 68.885 68.868 -0.174 0.000 0.919 21 T HN 0.529 nan 8.240 nan 0.000 0.468 22 C N 3.856 122.864 119.300 -0.487 0.000 2.350 22 C HA 0.636 5.094 4.460 -0.004 0.000 0.348 22 C C 0.388 175.234 174.990 -0.239 0.000 1.260 22 C CA -0.880 57.898 59.018 -0.400 0.000 1.966 22 C CB 0.120 27.487 27.740 -0.621 0.000 2.380 22 C HN 0.644 nan 8.230 nan 0.000 0.535 23 V N 4.800 124.658 119.914 -0.093 0.000 2.384 23 V HA 0.688 4.806 4.120 -0.004 0.000 0.287 23 V C 0.050 176.181 176.094 0.061 0.000 1.020 23 V CA -0.211 62.072 62.300 -0.029 0.000 0.850 23 V CB 1.176 32.968 31.823 -0.052 0.000 0.987 23 V HN 0.823 nan 8.190 nan 0.000 0.436 24 V N 1.430 121.440 119.914 0.160 0.000 3.130 24 V HA 0.700 4.818 4.120 -0.004 0.000 0.310 24 V C -1.069 175.135 176.094 0.184 0.000 1.158 24 V CA -0.720 61.722 62.300 0.237 0.000 1.029 24 V CB 2.569 34.656 31.823 0.440 0.000 1.057 24 V HN 0.780 nan 8.190 nan 0.000 0.436 25 H N 1.775 121.022 119.070 0.296 0.000 2.495 25 H HA 0.731 5.286 4.556 -0.002 0.000 0.348 25 H C -1.337 174.194 175.328 0.339 0.000 1.113 25 H CA 0.063 56.261 56.048 0.249 0.000 1.195 25 H CB 1.814 31.646 29.762 0.117 0.000 1.521 25 H HN 0.932 nan 8.280 nan 0.000 0.509 26 Y N -0.696 119.837 120.300 0.388 0.000 2.597 26 Y HA 0.595 5.144 4.550 -0.002 0.000 0.340 26 Y C -1.269 174.772 175.900 0.235 0.000 1.097 26 Y CA -0.906 57.399 58.100 0.343 0.000 1.037 26 Y CB 1.265 40.063 38.460 0.564 0.000 1.305 26 Y HN 0.336 nan 8.280 nan 0.000 0.463 27 T N 1.876 116.603 114.554 0.288 0.000 2.881 27 T HA 0.671 5.018 4.350 -0.004 0.000 0.290 27 T C -0.383 174.350 174.700 0.054 0.000 1.000 27 T CA -0.485 61.632 62.100 0.028 0.000 0.978 27 T CB 1.420 70.254 68.868 -0.057 0.000 0.997 27 T HN 1.113 nan 8.240 nan 0.000 0.443 28 G N 2.527 111.138 108.800 -0.314 0.000 2.372 28 G HA2 0.725 4.683 3.960 -0.004 0.000 0.323 28 G HA3 0.725 4.683 3.960 -0.004 0.000 0.323 28 G C -0.920 173.189 174.900 -1.318 0.000 1.152 28 G CA -0.601 43.837 45.100 -1.104 0.000 0.906 28 G HN 0.594 nan 8.290 nan 0.000 0.460 29 M N 1.211 120.354 119.600 -0.761 0.000 2.575 29 M HA 0.414 4.891 4.480 -0.004 0.000 0.284 29 M C -0.296 176.057 176.300 0.090 0.000 1.253 29 M CA -0.641 54.503 55.300 -0.260 0.000 0.861 29 M CB 2.543 35.047 32.600 -0.161 0.000 1.733 29 M HN 0.233 nan 8.290 nan 0.000 0.462 30 L N 0.820 122.147 121.223 0.173 0.000 2.482 30 L HA 0.200 4.537 4.340 -0.004 0.000 0.242 30 L C 1.422 178.335 176.870 0.071 0.000 1.210 30 L CA -0.418 54.506 54.840 0.140 0.000 0.819 30 L CB 0.282 42.412 42.059 0.120 0.000 1.203 30 L HN 0.748 nan 8.230 nan 0.000 0.495 31 E N 0.814 121.052 120.200 0.063 0.000 2.333 31 E HA -0.173 4.174 4.350 -0.004 0.000 0.198 31 E C 0.868 177.488 176.600 0.033 0.000 1.007 31 E CA 0.848 57.275 56.400 0.046 0.000 0.845 31 E CB -0.070 29.657 29.700 0.046 0.000 0.766 31 E HN 0.606 nan 8.360 nan 0.000 0.507 32 D N -1.472 118.948 120.400 0.033 0.000 2.339 32 D HA 0.068 4.705 4.640 -0.004 0.000 0.217 32 D C 1.293 177.603 176.300 0.017 0.000 1.050 32 D CA 0.659 54.673 54.000 0.024 0.000 0.856 32 D CB 0.163 40.977 40.800 0.024 0.000 0.922 32 D HN 0.128 nan 8.370 nan 0.000 0.518 33 G N 0.421 109.229 108.800 0.014 0.000 2.195 33 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.246 33 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.246 33 G C 0.177 175.073 174.900 -0.008 0.000 0.984 33 G CA -0.055 45.043 45.100 -0.003 0.000 0.633 33 G HN 0.403 nan 8.290 nan 0.000 0.525 34 K N 1.154 121.564 120.400 0.017 0.000 2.436 34 K HA 0.192 4.510 4.320 -0.004 0.000 0.282 34 K C 0.641 177.253 176.600 0.019 0.000 1.044 34 K CA 0.051 56.353 56.287 0.024 0.000 1.028 34 K CB 0.769 33.299 32.500 0.049 0.000 0.919 34 K HN 0.373 nan 8.250 nan 0.000 0.474 35 K N 3.342 123.723 120.400 -0.031 0.000 2.322 35 K HA 0.029 4.346 4.320 -0.004 0.000 0.283 35 K C 0.288 176.870 176.600 -0.030 0.000 1.042 35 K CA -0.112 56.103 56.287 -0.120 0.000 0.958 35 K CB 0.363 32.788 32.500 -0.124 0.000 0.984 35 K HN 0.528 nan 8.250 nan 0.000 0.473 36 F N 0.396 120.320 119.950 -0.043 0.000 2.740 36 F HA 0.447 4.972 4.527 -0.003 0.000 0.304 36 F C -0.189 175.600 175.800 -0.019 0.000 1.098 36 F CA -0.709 57.270 58.000 -0.035 0.000 1.258 36 F CB 0.500 39.472 39.000 -0.047 0.000 1.061 36 F HN 0.426 nan 8.300 nan 0.000 0.598 37 D N -0.440 119.793 120.400 -0.279 0.000 2.683 37 D HA 0.462 5.100 4.640 -0.004 0.000 0.246 37 D C -1.636 174.529 176.300 -0.226 0.000 1.238 37 D CA -0.227 53.712 54.000 -0.100 0.000 0.759 37 D CB 2.217 43.101 40.800 0.141 0.000 1.349 37 D HN 0.052 nan 8.370 nan 0.000 0.426 38 S N 0.005 115.550 115.700 -0.259 0.000 2.563 38 S HA 0.399 4.866 4.470 -0.004 0.000 0.279 38 S C 0.498 174.843 174.600 -0.426 0.000 1.155 38 S CA 0.187 58.130 58.200 -0.428 0.000 0.928 38 S CB 0.925 63.983 63.200 -0.236 0.000 1.107 38 S HN 0.506 nan 8.310 nan 0.000 0.462 39 S N 4.320 119.658 115.700 -0.602 0.000 2.461 39 S HA 0.017 4.485 4.470 -0.004 0.000 0.228 39 S C 1.651 176.281 174.600 0.049 0.000 1.005 39 S CA 0.138 58.238 58.200 -0.166 0.000 0.942 39 S CB -0.323 62.873 63.200 -0.008 0.000 0.776 39 S HN 0.753 nan 8.310 nan 0.000 0.514 40 R N 1.543 122.002 120.500 -0.068 0.000 2.091 40 R HA -0.078 4.260 4.340 -0.004 0.000 0.238 40 R C 1.664 177.891 176.300 -0.122 0.000 1.136 40 R CA 1.679 57.641 56.100 -0.231 0.000 0.959 40 R CB -0.565 29.570 30.300 -0.275 0.000 0.856 40 R HN 0.418 nan 8.270 nan 0.000 0.437 41 D N 0.262 120.603 120.400 -0.099 0.000 2.149 41 D HA -0.142 4.495 4.640 -0.004 0.000 0.198 41 D C 1.740 178.023 176.300 -0.028 0.000 0.990 41 D CA 1.222 55.183 54.000 -0.064 0.000 0.839 41 D CB -0.112 40.648 40.800 -0.067 0.000 0.948 41 D HN 0.208 nan 8.370 nan 0.000 0.460 42 R N -0.113 120.383 120.500 -0.006 0.000 2.299 42 R HA 0.076 4.413 4.340 -0.004 0.000 0.197 42 R C 0.125 176.458 176.300 0.055 0.000 0.971 42 R CA 0.126 56.243 56.100 0.028 0.000 1.030 42 R CB -0.086 30.241 30.300 0.046 0.000 0.932 42 R HN 0.158 nan 8.270 nan 0.000 0.477 43 N N 0.400 119.139 118.700 0.065 0.000 2.741 43 N HA -0.210 4.528 4.740 -0.004 0.000 0.250 43 N C -0.771 174.837 175.510 0.164 0.000 1.115 43 N CA 1.023 54.128 53.050 0.093 0.000 0.724 43 N CB -0.513 38.002 38.487 0.046 0.000 1.090 43 N HN 0.157 nan 8.380 nan 0.000 0.558 44 K N 0.281 120.814 120.400 0.222 0.000 2.565 44 K HA 0.348 4.665 4.320 -0.004 0.000 0.249 44 K C -2.841 173.827 176.600 0.113 0.000 0.958 44 K CA -2.000 54.381 56.287 0.157 0.000 0.806 44 K CB 1.769 34.337 32.500 0.114 0.000 1.194 44 K HN -0.225 nan 8.250 nan 0.000 0.434 45 P HA 0.028 nan 4.420 nan 0.000 0.269 45 P C -0.896 176.445 177.300 0.069 0.000 1.215 45 P CA -0.243 62.666 63.100 -0.318 0.000 0.780 45 P CB 0.322 31.820 31.700 -0.337 0.000 0.898 46 F N 2.499 122.486 119.950 0.062 0.000 2.408 46 F HA 0.412 4.936 4.527 -0.005 0.000 0.344 46 F C 0.019 175.953 175.800 0.225 0.000 1.112 46 F CA -0.448 57.672 58.000 0.201 0.000 1.096 46 F CB 1.016 40.245 39.000 0.382 0.000 1.129 46 F HN 0.116 nan 8.300 nan 0.000 0.486 47 K N 6.984 127.002 120.400 -0.635 0.000 2.316 47 K HA 0.622 4.939 4.320 -0.004 0.000 0.251 47 K C -1.539 174.698 176.600 -0.605 0.000 0.934 47 K CA -0.717 55.296 56.287 -0.457 0.000 0.802 47 K CB 2.423 34.779 32.500 -0.240 0.000 1.171 47 K HN 0.598 nan 8.250 nan 0.000 0.426 48 F N -0.955 118.697 119.950 -0.497 0.000 2.713 48 F HA 0.563 5.087 4.527 -0.005 0.000 0.311 48 F C -1.637 174.089 175.800 -0.124 0.000 1.141 48 F CA -1.330 56.480 58.000 -0.316 0.000 0.939 48 F CB 1.218 40.055 39.000 -0.271 0.000 1.325 48 F HN 0.267 nan 8.300 nan 0.000 0.453 49 M N 3.263 122.770 119.600 -0.155 0.000 2.456 49 M HA 0.480 4.957 4.480 -0.004 0.000 0.324 49 M C -0.934 175.358 176.300 -0.013 0.000 1.124 49 M CA -0.842 54.340 55.300 -0.197 0.000 0.959 49 M CB 2.198 34.749 32.600 -0.082 0.000 1.692 49 M HN 0.590 nan 8.290 nan 0.000 0.444 50 L N 1.376 122.560 121.223 -0.064 0.000 2.417 50 L HA 0.332 4.669 4.340 -0.004 0.000 0.268 50 L C 1.199 178.106 176.870 0.061 0.000 1.158 50 L CA 0.468 55.353 54.840 0.076 0.000 0.819 50 L CB 0.844 42.929 42.059 0.044 0.000 1.112 50 L HN 1.090 nan 8.230 nan 0.000 0.458 51 G N 2.044 110.894 108.800 0.083 0.000 2.143 51 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.248 51 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.248 51 G C 0.514 175.442 174.900 0.047 0.000 0.991 51 G CA 0.186 45.319 45.100 0.055 0.000 0.689 51 G HN 0.710 nan 8.290 nan 0.000 0.522 52 K N -0.407 120.029 120.400 0.061 0.000 2.592 52 K HA 0.302 4.620 4.320 -0.004 0.000 0.203 52 K C 1.001 177.630 176.600 0.049 0.000 1.070 52 K CA -0.083 56.232 56.287 0.047 0.000 1.062 52 K CB 0.540 33.068 32.500 0.046 0.000 0.814 52 K HN 0.408 nan 8.250 nan 0.000 0.502 53 Q N 0.377 120.206 119.800 0.047 0.000 2.437 53 Q HA -0.251 4.086 4.340 -0.004 0.000 0.274 53 Q C 0.246 176.267 176.000 0.035 0.000 1.165 53 Q CA 0.866 56.687 55.803 0.029 0.000 0.925 53 Q CB -1.145 27.600 28.738 0.011 0.000 1.327 53 Q HN 0.410 nan 8.270 nan 0.000 0.505 54 E N -0.527 119.717 120.200 0.073 0.000 2.371 54 E HA 0.015 4.363 4.350 -0.004 0.000 0.194 54 E C 0.563 177.181 176.600 0.030 0.000 1.012 54 E CA 0.969 57.422 56.400 0.088 0.000 0.860 54 E CB 0.558 30.360 29.700 0.169 0.000 0.811 54 E HN 0.373 nan 8.360 nan 0.000 0.502 55 V N -1.575 118.323 119.914 -0.027 0.000 3.159 55 V HA 0.376 4.493 4.120 -0.004 0.000 0.308 55 V C -0.021 175.971 176.094 -0.170 0.000 1.190 55 V CA -1.593 60.581 62.300 -0.209 0.000 1.037 55 V CB 1.314 32.891 31.823 -0.410 0.000 1.060 55 V HN 0.090 nan 8.190 nan 0.000 0.437 56 I N -1.141 119.259 120.570 -0.284 0.000 2.872 56 I HA 0.395 4.563 4.170 -0.004 0.000 0.291 56 I C 1.660 177.734 176.117 -0.071 0.000 1.216 56 I CA -0.195 60.968 61.300 -0.229 0.000 1.424 56 I CB 0.224 38.004 38.000 -0.367 0.000 1.351 56 I HN 0.803 nan 8.210 nan 0.000 0.592 57 R N 4.376 124.840 120.500 -0.059 0.000 2.117 57 R HA -0.107 4.231 4.340 -0.004 0.000 0.243 57 R C 2.067 178.502 176.300 0.226 0.000 1.143 57 R CA 2.041 58.166 56.100 0.041 0.000 0.968 57 R CB -1.093 29.122 30.300 -0.142 0.000 0.863 57 R HN 1.000 nan 8.270 nan 0.000 0.444 58 G N -1.225 107.736 108.800 0.268 0.000 2.442 58 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.219 58 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.219 58 G C 0.944 175.955 174.900 0.185 0.000 1.141 58 G CA 0.845 46.110 45.100 0.275 0.000 0.763 58 G HN 0.381 nan 8.290 nan 0.000 0.554 59 W N 0.513 121.746 121.300 -0.112 0.000 2.407 59 W HA 0.173 4.830 4.660 -0.006 0.000 0.305 59 W C 2.581 179.079 176.519 -0.034 0.000 1.196 59 W CA 0.964 58.200 57.345 -0.182 0.000 1.311 59 W CB -0.384 28.828 29.460 -0.414 0.000 1.135 59 W HN 0.269 nan 8.180 nan 0.000 0.514 60 E N 0.597 120.944 120.200 0.246 0.000 2.097 60 E HA -0.234 4.113 4.350 -0.004 0.000 0.196 60 E C 1.740 178.441 176.600 0.169 0.000 1.000 60 E CA 2.085 58.621 56.400 0.227 0.000 0.804 60 E CB -0.164 29.638 29.700 0.169 0.000 0.740 60 E HN 0.341 nan 8.360 nan 0.000 0.454 61 E N -1.380 118.907 120.200 0.145 0.000 2.250 61 E HA 0.044 4.391 4.350 -0.004 0.000 0.192 61 E C 2.010 178.642 176.600 0.054 0.000 0.986 61 E CA 0.541 57.002 56.400 0.102 0.000 0.849 61 E CB 0.053 29.821 29.700 0.113 0.000 0.797 61 E HN 0.377 nan 8.360 nan 0.000 0.482 62 G N 1.352 110.165 108.800 0.021 0.000 2.394 62 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.214 62 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.214 62 G C 1.760 176.634 174.900 -0.044 0.000 1.176 62 G CA 0.426 45.499 45.100 -0.045 0.000 0.786 62 G HN 0.080 nan 8.290 nan 0.000 0.533 63 V N 1.831 121.716 119.914 -0.048 0.000 2.407 63 V HA -0.127 3.990 4.120 -0.004 0.000 0.248 63 V C 3.300 179.447 176.094 0.088 0.000 1.055 63 V CA 1.818 64.123 62.300 0.008 0.000 1.049 63 V CB -0.856 31.041 31.823 0.122 0.000 0.662 63 V HN 0.449 nan 8.190 nan 0.000 0.455 64 A N -0.702 122.184 122.820 0.110 0.000 2.076 64 A HA -0.245 4.072 4.320 -0.004 0.000 0.220 64 A C 2.024 179.705 177.584 0.161 0.000 1.160 64 A CA 1.539 53.650 52.037 0.124 0.000 0.653 64 A CB -0.397 18.659 19.000 0.093 0.000 0.801 64 A HN 0.678 nan 8.150 nan 0.000 0.455 65 Q N -1.140 118.743 119.800 0.137 0.000 2.246 65 Q HA 0.330 4.668 4.340 -0.004 0.000 0.202 65 Q C -0.301 175.876 176.000 0.296 0.000 0.883 65 Q CA -0.138 55.768 55.803 0.171 0.000 0.952 65 Q CB 0.251 29.031 28.738 0.069 0.000 1.078 65 Q HN 0.651 nan 8.270 nan 0.000 0.493 66 M N 0.338 120.079 119.600 0.236 0.000 2.578 66 M HA 0.324 4.802 4.480 -0.004 0.000 0.321 66 M C -0.211 175.996 176.300 -0.154 0.000 1.182 66 M CA -0.659 54.688 55.300 0.077 0.000 0.965 66 M CB 2.114 34.709 32.600 -0.008 0.000 1.694 66 M HN -0.076 nan 8.290 nan 0.000 0.461 67 S N 0.412 115.865 115.700 -0.413 0.000 2.621 67 S HA 0.636 5.103 4.470 -0.004 0.000 0.302 67 S C -0.289 174.112 174.600 -0.332 0.000 1.093 67 S CA -1.070 56.692 58.200 -0.730 0.000 1.017 67 S CB 1.321 63.898 63.200 -1.039 0.000 1.077 67 S HN 0.466 nan 8.310 nan 0.000 0.517 68 V N 2.242 121.986 119.914 -0.283 0.000 2.625 68 V HA 0.350 4.467 4.120 -0.004 0.000 0.305 68 V C 1.689 177.714 176.094 -0.115 0.000 1.055 68 V CA 1.790 63.998 62.300 -0.153 0.000 1.209 68 V CB -0.448 31.302 31.823 -0.122 0.000 0.877 68 V HN 1.569 nan 8.190 nan 0.000 0.489 69 G N 3.174 111.932 108.800 -0.070 0.000 2.195 69 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.246 69 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.246 69 G C 0.300 175.177 174.900 -0.038 0.000 0.984 69 G CA 0.369 45.443 45.100 -0.043 0.000 0.633 69 G HN 0.808 nan 8.290 nan 0.000 0.525 70 Q N 0.344 120.110 119.800 -0.058 0.000 2.352 70 Q HA 0.530 4.868 4.340 -0.004 0.000 0.260 70 Q C 0.334 176.324 176.000 -0.018 0.000 0.976 70 Q CA -0.369 55.408 55.803 -0.043 0.000 0.881 70 Q CB 0.394 29.095 28.738 -0.061 0.000 1.235 70 Q HN 0.451 nan 8.270 nan 0.000 0.419 71 R N 1.823 122.319 120.500 -0.007 0.000 2.437 71 R HA 0.715 5.053 4.340 -0.004 0.000 0.310 71 R C -1.866 174.436 176.300 0.002 0.000 0.955 71 R CA -0.190 55.914 56.100 0.007 0.000 0.851 71 R CB 1.428 31.738 30.300 0.016 0.000 1.161 71 R HN 0.665 nan 8.270 nan 0.000 0.446 72 A N 3.672 126.492 122.820 -0.001 0.000 2.587 72 A HA 0.435 4.753 4.320 -0.004 0.000 0.293 72 A C -1.600 175.987 177.584 0.006 0.000 1.087 72 A CA -0.882 51.153 52.037 -0.003 0.000 0.692 72 A CB 1.691 20.680 19.000 -0.019 0.000 1.291 72 A HN 0.674 nan 8.150 nan 0.000 0.407 73 K N 1.575 121.984 120.400 0.015 0.000 2.240 73 K HA 0.621 4.939 4.320 -0.004 0.000 0.271 73 K C -1.383 175.237 176.600 0.034 0.000 1.018 73 K CA -0.287 56.023 56.287 0.038 0.000 0.874 73 K CB 0.466 32.987 32.500 0.034 0.000 1.098 73 K HN 0.609 nan 8.250 nan 0.000 0.458 74 L N 4.387 125.645 121.223 0.059 0.000 2.272 74 L HA 0.299 4.636 4.340 -0.004 0.000 0.289 74 L C -0.335 176.617 176.870 0.136 0.000 1.032 74 L CA -0.640 54.230 54.840 0.050 0.000 0.810 74 L CB 1.705 43.742 42.059 -0.037 0.000 1.205 74 L HN 0.708 nan 8.230 nan 0.000 0.422 75 T N 4.945 119.554 114.554 0.093 0.000 2.758 75 T HA 0.595 4.943 4.350 -0.004 0.000 0.285 75 T C -0.081 174.683 174.700 0.107 0.000 0.981 75 T CA -0.199 61.966 62.100 0.108 0.000 0.965 75 T CB 1.130 70.035 68.868 0.062 0.000 0.927 75 T HN 0.280 nan 8.240 nan 0.000 0.448 76 I N 2.963 123.633 120.570 0.168 0.000 2.436 76 I HA 0.330 4.498 4.170 -0.004 0.000 0.289 76 I C 0.738 176.945 176.117 0.149 0.000 1.010 76 I CA -0.836 60.563 61.300 0.165 0.000 1.098 76 I CB 2.011 40.177 38.000 0.277 0.000 1.266 76 I HN 0.637 nan 8.210 nan 0.000 0.434 77 S N 5.468 121.234 115.700 0.111 0.000 2.593 77 S HA 0.310 4.778 4.470 -0.004 0.000 0.269 77 S C -1.961 172.740 174.600 0.167 0.000 1.334 77 S CA -0.939 57.333 58.200 0.121 0.000 1.015 77 S CB 0.950 64.200 63.200 0.084 0.000 0.912 77 S HN 0.382 nan 8.310 nan 0.000 0.541 78 P HA -0.089 nan 4.420 nan 0.000 0.216 78 P C 0.826 178.192 177.300 0.110 0.000 1.150 78 P CA 1.385 64.563 63.100 0.131 0.000 0.837 78 P CB -0.108 31.677 31.700 0.143 0.000 0.786 79 D N -2.431 118.059 120.400 0.149 0.000 2.264 79 D HA -0.160 4.478 4.640 -0.004 0.000 0.208 79 D C 0.850 177.153 176.300 0.004 0.000 0.966 79 D CA 0.823 54.878 54.000 0.091 0.000 0.864 79 D CB -0.344 40.527 40.800 0.118 0.000 0.933 79 D HN 0.145 nan 8.370 nan 0.000 0.499 80 Y N -0.768 119.525 120.300 -0.012 0.000 2.468 80 Y HA 0.499 5.046 4.550 -0.005 0.000 0.268 80 Y C 0.882 176.730 175.900 -0.086 0.000 1.177 80 Y CA 0.012 58.096 58.100 -0.028 0.000 1.265 80 Y CB 0.317 38.783 38.460 0.010 0.000 1.103 80 Y HN 0.022 nan 8.280 nan 0.000 0.522 81 A N -1.655 121.128 122.820 -0.060 0.000 2.841 81 A HA 0.342 4.660 4.320 -0.004 0.000 0.188 81 A C -0.213 177.059 177.584 -0.521 0.000 1.149 81 A CA -0.224 51.616 52.037 -0.330 0.000 1.384 81 A CB -0.186 18.759 19.000 -0.091 0.000 1.874 81 A HN 0.078 nan 8.150 nan 0.000 0.643 82 Y N 1.310 121.627 120.300 0.029 0.000 2.485 82 Y HA 0.413 4.961 4.550 -0.005 0.000 0.260 82 Y C 1.805 177.686 175.900 -0.032 0.000 1.173 82 Y CA 0.079 58.175 58.100 -0.006 0.000 1.252 82 Y CB -0.401 38.053 38.460 -0.009 0.000 1.123 82 Y HN 0.979 nan 8.280 nan 0.000 0.524 83 G N 1.582 110.415 108.800 0.055 0.000 2.602 83 G HA2 -0.401 3.556 3.960 -0.004 0.000 0.306 83 G HA3 -0.401 3.556 3.960 -0.004 0.000 0.306 83 G C 1.445 176.300 174.900 -0.075 0.000 1.301 83 G CA 0.717 45.831 45.100 0.023 0.000 0.974 83 G HN 0.576 nan 8.290 nan 0.000 0.547 84 A N -1.848 120.900 122.820 -0.119 0.000 2.119 84 A HA 0.286 4.604 4.320 -0.004 0.000 0.217 84 A C 2.469 179.861 177.584 -0.320 0.000 1.153 84 A CA 2.603 54.395 52.037 -0.409 0.000 0.692 84 A CB -0.509 18.420 19.000 -0.118 0.000 0.799 84 A HN 0.995 nan 8.150 nan 0.000 0.458 85 T N -0.828 113.644 114.554 -0.137 0.000 2.852 85 T HA 0.408 4.755 4.350 -0.004 0.000 0.256 85 T C 1.338 175.982 174.700 -0.092 0.000 1.038 85 T CA 1.189 63.233 62.100 -0.094 0.000 1.141 85 T CB -0.437 68.406 68.868 -0.040 0.000 0.869 85 T HN 1.473 nan 8.240 nan 0.000 0.439 86 G N 0.780 109.562 108.800 -0.031 0.000 2.615 86 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.218 86 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.218 86 G C -0.653 174.188 174.900 -0.098 0.000 1.339 86 G CA -0.221 44.861 45.100 -0.031 0.000 0.884 86 G HN 0.807 nan 8.290 nan 0.000 0.559 87 H N 1.496 120.354 119.070 -0.354 0.000 2.658 87 H HA 0.604 5.158 4.556 -0.004 0.000 0.337 87 H C -2.182 172.967 175.328 -0.298 0.000 1.009 87 H CA -1.400 54.362 56.048 -0.477 0.000 1.231 87 H CB 1.963 31.176 29.762 -0.914 0.000 1.508 87 H HN 0.478 nan 8.280 nan 0.000 0.517 88 P HA 0.009 nan 4.420 nan 0.000 0.258 88 P C 0.800 177.971 177.300 -0.215 0.000 1.172 88 P CA 1.561 64.455 63.100 -0.342 0.000 0.762 88 P CB 0.314 31.814 31.700 -0.334 0.000 0.764 89 G N 3.086 111.807 108.800 -0.132 0.000 2.203 89 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.263 89 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.263 89 G C 0.554 175.421 174.900 -0.054 0.000 1.012 89 G CA 0.223 45.277 45.100 -0.076 0.000 0.749 89 G HN 0.523 nan 8.290 nan 0.000 0.512 90 I N -1.667 118.858 120.570 -0.075 0.000 4.420 90 I HA 0.355 4.523 4.170 -0.004 0.000 0.292 90 I C 0.920 176.905 176.117 -0.221 0.000 1.153 90 I CA 0.444 61.681 61.300 -0.104 0.000 1.315 90 I CB -0.035 37.916 38.000 -0.082 0.000 1.616 90 I HN 0.115 nan 8.210 nan 0.000 0.450 91 I N 3.997 124.419 120.570 -0.247 0.000 2.436 91 I HA 0.325 4.493 4.170 -0.004 0.000 0.289 91 I C -2.409 173.618 176.117 -0.150 0.000 1.010 91 I CA -1.646 59.492 61.300 -0.271 0.000 1.098 91 I CB 2.649 40.411 38.000 -0.396 0.000 1.266 91 I HN -0.121 nan 8.210 nan 0.000 0.434 92 P HA 0.321 nan 4.420 nan 0.000 0.276 92 P C -2.688 174.574 177.300 -0.063 0.000 1.261 92 P CA -1.867 61.195 63.100 -0.063 0.000 0.800 92 P CB -0.319 31.365 31.700 -0.026 0.000 1.066 93 P HA -0.022 nan 4.420 nan 0.000 0.266 93 P C -0.203 177.003 177.300 -0.157 0.000 1.195 93 P CA 0.810 63.761 63.100 -0.248 0.000 0.768 93 P CB -0.361 31.163 31.700 -0.293 0.000 0.838 94 H N -1.398 117.697 119.070 0.041 0.000 2.770 94 H HA -0.171 4.383 4.556 -0.005 0.000 0.309 94 H C -0.036 175.322 175.328 0.049 0.000 1.206 94 H CA 0.670 56.745 56.048 0.046 0.000 1.147 94 H CB -1.867 27.914 29.762 0.033 0.000 1.422 94 H HN 0.514 nan 8.280 nan 0.000 0.420 95 A N 1.129 124.019 122.820 0.116 0.000 2.274 95 A HA 0.497 4.814 4.320 -0.004 0.000 0.309 95 A C 0.688 178.342 177.584 0.117 0.000 1.226 95 A CA -0.280 51.818 52.037 0.101 0.000 0.853 95 A CB 0.813 19.847 19.000 0.056 0.000 1.146 95 A HN 0.230 nan 8.150 nan 0.000 0.518 96 T N 3.443 118.063 114.554 0.110 0.000 2.832 96 T HA 0.461 4.809 4.350 -0.004 0.000 0.296 96 T C 0.008 174.786 174.700 0.130 0.000 0.968 96 T CA 0.212 62.384 62.100 0.119 0.000 1.107 96 T CB 0.040 68.964 68.868 0.093 0.000 0.916 96 T HN 0.431 nan 8.240 nan 0.000 0.517 97 L N 3.199 124.526 121.223 0.174 0.000 2.325 97 L HA 0.676 5.014 4.340 -0.004 0.000 0.278 97 L C -0.489 176.471 176.870 0.151 0.000 1.023 97 L CA -1.152 53.795 54.840 0.178 0.000 0.811 97 L CB 1.709 43.954 42.059 0.310 0.000 1.249 97 L HN 0.291 nan 8.230 nan 0.000 0.431 98 V N 2.642 122.563 119.914 0.012 0.000 2.448 98 V HA 0.465 4.582 4.120 -0.004 0.000 0.295 98 V C -0.738 175.297 176.094 -0.098 0.000 1.025 98 V CA -0.382 61.939 62.300 0.034 0.000 0.859 98 V CB 1.585 33.420 31.823 0.021 0.000 0.988 98 V HN 0.388 nan 8.190 nan 0.000 0.431 99 F N 2.336 122.355 119.950 0.115 0.000 2.520 99 F HA 0.482 5.006 4.527 -0.004 0.000 0.322 99 F C 0.046 175.880 175.800 0.057 0.000 1.103 99 F CA -0.735 57.345 58.000 0.133 0.000 0.926 99 F CB 1.820 40.956 39.000 0.227 0.000 1.154 99 F HN 0.435 nan 8.300 nan 0.000 0.453 100 D N 3.214 123.764 120.400 0.250 0.000 2.317 100 D HA 0.444 5.081 4.640 -0.004 0.000 0.234 100 D C -1.213 175.198 176.300 0.186 0.000 1.112 100 D CA -0.033 54.052 54.000 0.141 0.000 0.840 100 D CB 1.339 42.188 40.800 0.081 0.000 1.078 100 D HN 0.223 nan 8.370 nan 0.000 0.486 101 V N 3.894 123.866 119.914 0.096 0.000 2.604 101 V HA 0.396 4.513 4.120 -0.004 0.000 0.305 101 V C -0.099 176.032 176.094 0.061 0.000 1.043 101 V CA -0.918 61.426 62.300 0.074 0.000 0.888 101 V CB 1.883 33.591 31.823 -0.192 0.000 0.995 101 V HN 0.564 nan 8.190 nan 0.000 0.429 102 E N 3.134 123.409 120.200 0.125 0.000 2.176 102 E HA 0.495 4.843 4.350 -0.004 0.000 0.267 102 E C -1.459 175.193 176.600 0.087 0.000 0.893 102 E CA -0.893 55.562 56.400 0.092 0.000 0.761 102 E CB 1.879 31.652 29.700 0.121 0.000 1.133 102 E HN 0.579 nan 8.360 nan 0.000 0.409 103 L N 6.726 127.970 121.223 0.035 0.000 2.312 103 L HA 0.220 4.558 4.340 -0.004 0.000 0.287 103 L C -0.000 176.878 176.870 0.014 0.000 1.091 103 L CA 0.270 55.124 54.840 0.023 0.000 0.846 103 L CB 0.328 42.377 42.059 -0.017 0.000 1.219 103 L HN 0.832 nan 8.230 nan 0.000 0.439 104 L N 4.372 125.613 121.223 0.031 0.000 2.068 104 L HA 0.103 4.441 4.340 -0.004 0.000 0.204 104 L C 0.699 177.563 176.870 -0.010 0.000 1.076 104 L CA 0.713 55.565 54.840 0.020 0.000 0.753 104 L CB -0.482 41.596 42.059 0.032 0.000 0.910 104 L HN 0.683 nan 8.230 nan 0.000 0.439 105 K N -0.651 119.734 120.400 -0.024 0.000 2.642 105 K HA 0.535 4.853 4.320 -0.004 0.000 0.290 105 K C -1.565 174.998 176.600 -0.062 0.000 1.006 105 K CA -0.827 55.435 56.287 -0.042 0.000 0.869 105 K CB 1.598 34.076 32.500 -0.036 0.000 1.499 105 K HN -0.148 nan 8.250 nan 0.000 0.403 106 L N 1.545 122.728 121.223 -0.067 0.000 2.341 106 L HA 0.538 4.876 4.340 -0.004 0.000 0.278 106 L C -0.433 176.394 176.870 -0.072 0.000 1.005 106 L CA -0.460 54.330 54.840 -0.083 0.000 0.818 106 L CB 1.768 43.783 42.059 -0.073 0.000 1.259 106 L HN 0.906 nan 8.230 nan 0.000 0.418 107 E N 0.000 120.149 120.200 -0.086 0.000 2.725 107 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 107 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 107 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440