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 1fkb_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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.499 174.900 -0.669 0.000 0.946 1 G CA 0.000 44.422 45.100 -1.129 0.000 0.502 2 V N 0.441 120.123 119.914 -0.387 0.000 2.577 2 V HA 0.606 nan 4.120 nan 0.000 0.303 2 V C -1.912 174.128 176.094 -0.090 0.000 1.042 2 V CA -2.100 60.119 62.300 -0.135 0.000 0.872 2 V CB 2.786 34.600 31.823 -0.014 0.000 0.998 2 V HN 0.145 8.120 8.190 -0.358 0.000 0.423 3 Q N 9.099 128.866 119.800 -0.055 0.000 2.271 3 Q HA 0.386 nan 4.340 nan 0.000 0.258 3 Q C -1.763 174.226 176.000 -0.020 0.000 0.936 3 Q CA -1.230 54.552 55.803 -0.036 0.000 0.909 3 Q CB 3.164 31.884 28.738 -0.031 0.000 1.253 3 Q HN 0.382 8.628 8.270 -0.040 0.000 0.440 4 V N 6.419 126.324 119.914 -0.015 0.000 2.357 4 V HA 0.361 nan 4.120 nan 0.000 0.284 4 V C -1.072 175.020 176.094 -0.004 0.000 1.018 4 V CA -0.970 61.323 62.300 -0.012 0.000 0.841 4 V CB 0.305 32.123 31.823 -0.007 0.000 0.991 4 V HN 0.449 8.630 8.190 -0.014 0.000 0.437 5 E N 8.002 128.201 120.200 -0.003 0.000 2.176 5 E HA 0.356 nan 4.350 nan 0.000 0.267 5 E C -0.719 175.882 176.600 0.001 0.000 0.893 5 E CA -1.739 54.661 56.400 0.000 0.000 0.761 5 E CB 3.380 33.080 29.700 0.001 0.000 1.133 5 E HN 0.695 9.052 8.360 -0.004 0.000 0.409 6 T N 6.331 120.886 114.554 0.003 0.000 2.834 6 T HA 0.049 nan 4.350 nan 0.000 0.298 6 T C -0.280 174.420 174.700 0.001 0.000 0.966 6 T CA 2.011 64.112 62.100 0.002 0.000 1.141 6 T CB -0.066 68.805 68.868 0.005 0.000 0.905 6 T HN 0.698 8.941 8.240 0.005 0.000 0.535 7 I N 7.493 128.063 120.570 -0.000 0.000 2.628 7 I HA -0.069 nan 4.170 nan 0.000 0.255 7 I C 0.157 176.273 176.117 -0.001 0.000 1.119 7 I CA 1.558 62.858 61.300 0.000 0.000 1.448 7 I CB 1.162 39.163 38.000 0.002 0.000 1.133 7 I HN 0.841 8.943 8.210 -0.001 0.108 0.438 8 S N -2.223 113.476 115.700 -0.003 0.000 2.546 8 S HA 0.422 nan 4.470 nan 0.000 0.272 8 S C -2.526 172.068 174.600 -0.010 0.000 1.140 8 S CA -2.134 56.063 58.200 -0.005 0.000 0.920 8 S CB 1.695 64.893 63.200 -0.004 0.000 1.083 8 S HN -0.415 7.893 8.310 -0.003 0.000 0.476 9 P HA 0.022 nan 4.420 nan 0.000 0.271 9 P C -1.053 176.226 177.300 -0.034 0.000 1.218 9 P CA -0.382 62.708 63.100 -0.018 0.000 0.780 9 P CB 0.625 32.319 31.700 -0.010 0.000 0.901 10 G N 1.587 110.353 108.800 -0.057 0.000 2.509 10 G HA2 0.060 nan 3.960 nan 0.000 0.269 10 G HA3 0.060 nan 3.960 nan 0.000 0.269 10 G C -0.095 174.749 174.900 -0.093 0.000 1.416 10 G CA -0.593 44.453 45.100 -0.091 0.000 1.052 10 G HN -0.116 8.141 8.290 -0.055 0.000 0.542 11 D N -0.795 119.528 120.400 -0.128 0.000 2.363 11 D HA -0.146 nan 4.640 nan 0.000 0.220 11 D C 1.663 177.906 176.300 -0.095 0.000 0.994 11 D CA -0.382 53.558 54.000 -0.099 0.000 0.890 11 D CB 0.066 40.810 40.800 -0.094 0.000 0.906 11 D HN -0.244 8.034 8.370 -0.154 0.000 0.530 12 G N -0.241 108.468 108.800 -0.153 0.000 2.168 12 G HA2 -0.430 nan 3.960 nan 0.000 0.257 12 G HA3 -0.430 nan 3.960 nan 0.000 0.257 12 G C -0.148 174.782 174.900 0.051 0.000 0.997 12 G CA 0.767 45.841 45.100 -0.044 0.000 0.708 12 G HN 0.002 8.103 8.290 -0.228 0.052 0.520 13 R N -3.846 116.598 120.500 -0.094 0.000 2.716 13 R HA 0.157 nan 4.340 nan 0.000 0.186 13 R C -0.520 175.807 176.300 0.045 0.000 0.830 13 R CA 0.906 57.049 56.100 0.072 0.000 1.059 13 R CB 2.655 32.972 30.300 0.028 0.000 1.531 13 R HN -0.078 8.301 8.270 -0.263 -0.266 0.633 14 T N 5.387 119.826 114.554 -0.192 0.000 2.811 14 T HA 0.295 nan 4.350 nan 0.000 0.309 14 T C -1.753 172.765 174.700 -0.303 0.000 1.005 14 T CA 0.362 62.380 62.100 -0.137 0.000 0.955 14 T CB -0.412 68.389 68.868 -0.112 0.000 0.970 14 T HN -0.200 8.383 8.240 -0.223 -0.478 0.496 15 F N 5.789 125.731 119.950 -0.013 0.000 2.492 15 F HA 0.479 nan 4.527 nan 0.000 0.327 15 F C -2.087 173.701 175.800 -0.019 0.000 1.079 15 F CA -3.468 54.524 58.000 -0.013 0.000 0.967 15 F CB 1.024 40.019 39.000 -0.008 0.000 1.169 15 F HN -0.042 8.404 8.300 0.244 0.000 0.472 16 P HA 0.086 nan 4.420 nan 0.000 0.269 16 P C -2.470 174.870 177.300 0.065 0.000 1.209 16 P CA -0.466 62.666 63.100 0.053 0.000 0.776 16 P CB 0.572 32.284 31.700 0.020 0.000 0.876 17 K N 3.140 123.555 120.400 0.024 0.000 2.118 17 K HA 0.216 nan 4.320 nan 0.000 0.254 17 K C -0.476 176.123 176.600 -0.000 0.000 0.961 17 K CA -1.571 54.727 56.287 0.017 0.000 0.876 17 K CB 1.970 34.476 32.500 0.010 0.000 1.077 17 K HN 0.152 8.713 8.250 0.002 -0.310 0.440 18 R N 1.648 122.152 120.500 0.007 0.000 2.537 18 R HA -0.362 nan 4.340 nan 0.000 0.281 18 R C 0.515 176.809 176.300 -0.010 0.000 0.988 18 R CA 1.844 57.947 56.100 0.005 0.000 1.077 18 R CB -0.781 29.525 30.300 0.010 0.000 0.932 18 R HN 0.290 8.567 8.270 0.012 0.000 0.409 19 G N 5.461 114.250 108.800 -0.018 0.000 2.217 19 G HA2 -0.504 nan 3.960 nan 0.000 0.246 19 G HA3 -0.504 nan 3.960 nan 0.000 0.246 19 G C -0.879 173.989 174.900 -0.053 0.000 0.990 19 G CA -0.264 44.819 45.100 -0.028 0.000 0.627 19 G HN 0.823 8.986 8.290 -0.014 0.119 0.522 20 Q N 0.934 120.693 119.800 -0.068 0.000 2.354 20 Q HA 0.067 nan 4.340 nan 0.000 0.244 20 Q C -0.195 175.707 176.000 -0.163 0.000 0.969 20 Q CA -0.213 55.534 55.803 -0.093 0.000 0.885 20 Q CB 1.170 29.858 28.738 -0.082 0.000 1.241 20 Q HN -0.364 7.700 8.270 -0.057 0.171 0.461 21 T N 4.275 118.732 114.554 -0.162 0.000 2.761 21 T HA 0.248 nan 4.350 nan 0.000 0.296 21 T C -0.683 173.863 174.700 -0.256 0.000 0.934 21 T CA 1.303 63.268 62.100 -0.226 0.000 1.091 21 T CB -0.189 68.589 68.868 -0.151 0.000 0.896 21 T HN -0.011 8.157 8.240 -0.119 0.000 0.515 22 C N 8.879 127.920 119.300 -0.432 0.000 2.388 22 C HA 0.722 nan 4.460 nan 0.000 0.362 22 C C -0.737 174.156 174.990 -0.162 0.000 1.266 22 C CA -0.638 58.189 59.018 -0.319 0.000 2.028 22 C CB 0.035 27.484 27.740 -0.485 0.000 2.440 22 C HN 0.725 8.546 8.230 -0.682 0.000 0.547 23 V N 5.286 125.170 119.914 -0.049 0.000 2.357 23 V HA 0.694 nan 4.120 nan 0.000 0.284 23 V C -1.426 174.718 176.094 0.083 0.000 1.018 23 V CA -0.653 61.654 62.300 0.013 0.000 0.841 23 V CB 0.463 32.269 31.823 -0.029 0.000 0.991 23 V HN 0.770 8.927 8.190 -0.056 0.000 0.437 24 V N 1.633 121.669 119.914 0.204 0.000 3.040 24 V HA 0.858 nan 4.120 nan 0.000 0.312 24 V C -1.840 174.396 176.094 0.236 0.000 1.115 24 V CA -2.847 59.611 62.300 0.263 0.000 0.998 24 V CB 3.563 35.654 31.823 0.446 0.000 1.042 24 V HN 0.885 9.231 8.190 0.261 0.000 0.433 25 H N 2.133 121.356 119.070 0.254 0.000 2.472 25 H HA 0.985 nan 4.556 nan 0.000 0.338 25 H C -1.642 173.858 175.328 0.286 0.000 1.133 25 H CA -1.801 54.378 56.048 0.217 0.000 1.216 25 H CB 3.420 33.241 29.762 0.098 0.000 1.497 25 H HN -0.057 8.390 8.280 0.279 0.000 0.500 26 Y N -0.960 119.554 120.300 0.356 0.000 2.588 26 Y HA 0.614 nan 4.550 nan 0.000 0.343 26 Y C -2.490 173.525 175.900 0.190 0.000 1.065 26 Y CA -2.128 56.146 58.100 0.290 0.000 1.038 26 Y CB 2.562 41.304 38.460 0.470 0.000 1.297 26 Y HN 0.741 9.101 8.280 0.133 0.000 0.467 27 T N 2.968 117.669 114.554 0.244 0.000 2.848 27 T HA 0.567 nan 4.350 nan 0.000 0.285 27 T C -1.586 173.153 174.700 0.066 0.000 0.995 27 T CA -0.669 61.453 62.100 0.038 0.000 0.970 27 T CB 2.440 71.273 68.868 -0.057 0.000 0.976 27 T HN 0.236 8.697 8.240 0.368 0.000 0.441 28 G N 3.434 112.052 108.800 -0.302 0.000 2.452 28 G HA2 1.085 nan 3.960 nan 0.000 0.324 28 G HA3 1.085 nan 3.960 nan 0.000 0.324 28 G C -2.939 171.182 174.900 -1.298 0.000 1.214 28 G CA -1.469 42.981 45.100 -1.085 0.000 0.947 28 G HN 0.923 8.905 8.290 -0.342 0.103 0.478 29 M N 0.021 119.097 119.600 -0.873 0.000 2.569 29 M HA 0.881 nan 4.480 nan 0.000 0.279 29 M C -1.798 174.505 176.300 0.005 0.000 1.253 29 M CA -0.900 54.160 55.300 -0.399 0.000 0.867 29 M CB 4.534 37.002 32.600 -0.220 0.000 1.727 29 M HN 0.793 8.646 8.290 -0.729 0.000 0.467 30 L N -0.611 120.717 121.223 0.175 0.000 2.426 30 L HA 0.133 nan 4.340 nan 0.000 0.271 30 L C -0.370 176.535 176.870 0.057 0.000 1.169 30 L CA -0.479 54.448 54.840 0.145 0.000 0.836 30 L CB 0.056 42.193 42.059 0.129 0.000 1.112 30 L HN 0.494 8.828 8.230 0.173 0.000 0.465 31 E N 4.916 125.143 120.200 0.045 0.000 2.493 31 E HA -0.366 nan 4.350 nan 0.000 0.255 31 E C -0.877 175.736 176.600 0.021 0.000 0.999 31 E CA 1.544 57.959 56.400 0.024 0.000 0.934 31 E CB 0.212 29.925 29.700 0.021 0.000 0.940 31 E HN -0.146 8.247 8.360 0.056 0.000 0.473 32 D N 2.026 122.432 120.400 0.011 0.000 2.686 32 D HA -0.267 nan 4.640 nan 0.000 0.235 32 D C -1.254 175.054 176.300 0.014 0.000 1.160 32 D CA 0.853 54.859 54.000 0.010 0.000 0.645 32 D CB -1.094 39.712 40.800 0.010 0.000 1.039 32 D HN 0.237 8.610 8.370 0.005 0.000 0.423 33 G N -2.941 105.868 108.800 0.016 0.000 2.947 33 G HA2 0.171 nan 3.960 nan 0.000 0.293 33 G HA3 0.171 nan 3.960 nan 0.000 0.293 33 G C -2.273 172.639 174.900 0.021 0.000 1.243 33 G CA -0.699 44.416 45.100 0.026 0.000 0.802 33 G HN -0.418 7.878 8.290 0.010 0.000 0.560 34 K N 1.200 121.626 120.400 0.044 0.000 2.350 34 K HA -0.064 nan 4.320 nan 0.000 0.279 34 K C -0.292 176.324 176.600 0.027 0.000 1.027 34 K CA -0.188 56.124 56.287 0.042 0.000 0.969 34 K CB 0.683 33.225 32.500 0.069 0.000 0.954 34 K HN 0.060 8.346 8.250 0.060 0.000 0.474 35 K N 6.275 126.647 120.400 -0.047 0.000 2.416 35 K HA -0.081 nan 4.320 nan 0.000 0.283 35 K C -0.026 176.523 176.600 -0.085 0.000 1.037 35 K CA 1.354 57.544 56.287 -0.160 0.000 0.995 35 K CB 0.222 32.632 32.500 -0.150 0.000 0.938 35 K HN 0.273 8.500 8.250 -0.039 0.000 0.475 36 F N 3.103 123.026 119.950 -0.046 0.000 2.727 36 F HA 0.372 nan 4.527 nan 0.000 0.302 36 F C -0.416 175.383 175.800 -0.001 0.000 1.107 36 F CA -1.013 56.972 58.000 -0.026 0.000 1.277 36 F CB 1.213 40.193 39.000 -0.034 0.000 1.079 36 F HN 0.508 8.268 8.300 -0.899 0.000 0.594 37 D N -0.438 119.804 120.400 -0.263 0.000 2.663 37 D HA 0.254 nan 4.640 nan 0.000 0.233 37 D C -2.552 173.652 176.300 -0.160 0.000 1.240 37 D CA -0.023 53.951 54.000 -0.042 0.000 0.774 37 D CB 3.245 44.201 40.800 0.260 0.000 1.443 37 D HN -0.754 7.228 8.370 -0.646 0.000 0.441 38 S N 0.058 115.634 115.700 -0.206 0.000 2.592 38 S HA 0.393 nan 4.470 nan 0.000 0.275 38 S C 0.141 174.513 174.600 -0.381 0.000 1.169 38 S CA -1.451 56.538 58.200 -0.350 0.000 0.958 38 S CB 1.913 64.985 63.200 -0.213 0.000 1.095 38 S HN 0.016 8.244 8.310 -0.137 0.000 0.471 39 S N 7.095 122.437 115.700 -0.597 0.000 2.481 39 S HA -0.121 nan 4.470 nan 0.000 0.231 39 S C 1.687 176.255 174.600 -0.052 0.000 0.996 39 S CA 2.441 60.513 58.200 -0.213 0.000 0.942 39 S CB 0.420 63.577 63.200 -0.071 0.000 0.768 39 S HN 0.800 8.522 8.310 -0.980 0.000 0.520 40 R N 0.619 120.985 120.500 -0.222 0.000 2.081 40 R HA -0.283 nan 4.340 nan 0.000 0.235 40 R C 2.670 178.875 176.300 -0.158 0.000 1.131 40 R CA 3.064 58.958 56.100 -0.344 0.000 0.960 40 R CB -0.218 29.856 30.300 -0.376 0.000 0.856 40 R HN -0.667 7.405 8.270 -0.265 0.039 0.436 41 D N 0.068 120.396 120.400 -0.119 0.000 2.133 41 D HA -0.221 nan 4.640 nan 0.000 0.195 41 D C 1.216 177.497 176.300 -0.030 0.000 0.997 41 D CA 2.783 56.742 54.000 -0.068 0.000 0.840 41 D CB -0.975 39.788 40.800 -0.060 0.000 0.947 41 D HN -0.531 7.751 8.370 -0.146 0.000 0.452 42 R N -3.766 116.726 120.500 -0.014 0.000 2.299 42 R HA 0.018 nan 4.340 nan 0.000 0.197 42 R C -0.404 175.926 176.300 0.051 0.000 0.971 42 R CA 0.187 56.302 56.100 0.025 0.000 1.030 42 R CB 0.068 30.394 30.300 0.043 0.000 0.932 42 R HN -0.046 8.062 8.270 -0.034 0.142 0.477 43 N N -4.772 113.962 118.700 0.056 0.000 2.732 43 N HA -0.414 nan 4.740 nan 0.000 0.250 43 N C -1.192 174.408 175.510 0.151 0.000 1.097 43 N CA 1.816 54.920 53.050 0.089 0.000 0.812 43 N CB -1.180 37.337 38.487 0.050 0.000 1.148 43 N HN -0.105 8.088 8.380 0.019 0.198 0.572 44 K N 0.223 120.730 120.400 0.179 0.000 2.426 44 K HA 0.407 nan 4.320 nan 0.000 0.254 44 K C -3.251 173.440 176.600 0.151 0.000 0.936 44 K CA -2.919 53.453 56.287 0.141 0.000 0.801 44 K CB 2.034 34.597 32.500 0.105 0.000 1.139 44 K HN -0.904 7.406 8.250 0.180 0.048 0.424 45 P HA 0.190 nan 4.420 nan 0.000 0.277 45 P C -1.618 175.764 177.300 0.137 0.000 1.240 45 P CA -0.478 62.533 63.100 -0.149 0.000 0.798 45 P CB 0.583 32.125 31.700 -0.262 0.000 0.979 46 F N 3.771 123.793 119.950 0.120 0.000 2.399 46 F HA 0.212 nan 4.527 nan 0.000 0.334 46 F C -1.717 174.219 175.800 0.227 0.000 1.097 46 F CA -0.883 57.259 58.000 0.237 0.000 1.076 46 F CB 2.931 42.203 39.000 0.455 0.000 1.162 46 F HN 0.445 8.967 8.300 0.370 0.000 0.495 47 K N 5.488 125.632 120.400 -0.427 0.000 2.371 47 K HA 0.724 nan 4.320 nan 0.000 0.251 47 K C -1.458 174.836 176.600 -0.510 0.000 0.934 47 K CA -1.218 54.884 56.287 -0.308 0.000 0.798 47 K CB 3.141 35.528 32.500 -0.189 0.000 1.204 47 K HN -0.027 7.803 8.250 -0.700 0.000 0.427 48 F N -1.315 118.400 119.950 -0.392 0.000 2.645 48 F HA 0.526 nan 4.527 nan 0.000 0.310 48 F C -2.597 173.147 175.800 -0.094 0.000 1.102 48 F CA -2.214 55.623 58.000 -0.271 0.000 0.952 48 F CB 3.110 42.005 39.000 -0.174 0.000 1.326 48 F HN 0.426 8.564 8.300 -0.271 0.000 0.456 49 M N 0.684 120.246 119.600 -0.063 0.000 2.113 49 M HA 0.477 nan 4.480 nan 0.000 0.352 49 M C -1.404 174.879 176.300 -0.029 0.000 1.170 49 M CA -1.351 53.865 55.300 -0.140 0.000 1.053 49 M CB 1.985 34.556 32.600 -0.047 0.000 1.601 49 M HN 0.020 8.694 8.290 0.126 -0.309 0.459 50 L N 6.674 127.799 121.223 -0.164 0.000 2.453 50 L HA -0.205 nan 4.340 nan 0.000 0.272 50 L C 0.017 176.927 176.870 0.066 0.000 1.182 50 L CA 0.841 55.694 54.840 0.021 0.000 0.858 50 L CB 0.651 42.685 42.059 -0.041 0.000 1.120 50 L HN 0.602 8.673 8.230 -0.266 0.000 0.474 51 G N 6.240 115.112 108.800 0.120 0.000 2.199 51 G HA2 -0.400 nan 3.960 nan 0.000 0.254 51 G HA3 -0.400 nan 3.960 nan 0.000 0.254 51 G C 0.314 175.248 174.900 0.058 0.000 0.982 51 G CA 0.942 46.084 45.100 0.072 0.000 0.632 51 G HN 0.361 9.143 8.290 0.192 -0.377 0.529 52 K N 0.213 120.657 120.400 0.073 0.000 2.417 52 K HA 0.070 nan 4.320 nan 0.000 0.196 52 K C 0.194 176.821 176.600 0.044 0.000 1.023 52 K CA -1.535 54.782 56.287 0.050 0.000 1.122 52 K CB -0.264 32.265 32.500 0.049 0.000 0.850 52 K HN -0.658 7.593 8.250 0.104 0.062 0.521 53 Q N -2.859 116.969 119.800 0.047 0.000 2.461 53 Q HA -0.374 nan 4.340 nan 0.000 0.273 53 Q C -0.338 175.668 176.000 0.011 0.000 1.163 53 Q CA 1.208 57.022 55.803 0.018 0.000 0.929 53 Q CB -2.264 26.472 28.738 -0.003 0.000 1.334 53 Q HN -0.148 8.242 8.270 0.058 -0.085 0.499 54 E N -3.557 116.668 120.200 0.042 0.000 2.208 54 E HA -0.187 nan 4.350 nan 0.000 0.193 54 E C -0.414 176.157 176.600 -0.047 0.000 0.988 54 E CA 1.262 57.679 56.400 0.028 0.000 0.828 54 E CB 0.403 30.156 29.700 0.089 0.000 0.763 54 E HN 0.533 8.896 8.360 0.085 0.047 0.478 55 V N -8.059 111.786 119.914 -0.116 0.000 3.113 55 V HA 0.277 nan 4.120 nan 0.000 0.316 55 V C -1.017 174.925 176.094 -0.254 0.000 1.125 55 V CA -3.425 58.697 62.300 -0.297 0.000 1.026 55 V CB 2.645 34.105 31.823 -0.604 0.000 1.080 55 V HN -0.692 7.423 8.190 -0.055 0.041 0.444 56 I N -5.257 115.097 120.570 -0.359 0.000 2.948 56 I HA 0.070 nan 4.170 nan 0.000 0.290 56 I C 0.759 176.781 176.117 -0.158 0.000 1.226 56 I CA 0.140 61.257 61.300 -0.305 0.000 1.413 56 I CB 0.334 38.061 38.000 -0.454 0.000 1.352 56 I HN -0.247 7.665 8.210 -0.495 0.000 0.597 57 R N 4.395 124.802 120.500 -0.156 0.000 2.105 57 R HA -0.405 nan 4.340 nan 0.000 0.239 57 R C 1.927 178.251 176.300 0.041 0.000 1.135 57 R CA 3.292 59.313 56.100 -0.132 0.000 0.967 57 R CB -0.233 29.843 30.300 -0.373 0.000 0.861 57 R HN 0.771 8.916 8.270 -0.209 0.000 0.442 58 G N -3.108 105.784 108.800 0.154 0.000 2.432 58 G HA2 -0.258 nan 3.960 nan 0.000 0.219 58 G HA3 -0.258 nan 3.960 nan 0.000 0.219 58 G C 1.264 176.263 174.900 0.164 0.000 1.135 58 G CA 1.753 47.009 45.100 0.260 0.000 0.767 58 G HN 0.222 8.562 8.290 0.084 0.000 0.550 59 W N 1.183 122.389 121.300 -0.156 0.000 2.443 59 W HA -0.134 nan 4.660 nan 0.000 0.296 59 W C 2.048 178.528 176.519 -0.066 0.000 1.202 59 W CA 3.629 60.844 57.345 -0.217 0.000 1.312 59 W CB 0.090 29.267 29.460 -0.471 0.000 1.120 59 W HN -0.493 7.701 8.180 0.223 0.120 0.536 60 E N -1.869 118.443 120.200 0.187 0.000 2.058 60 E HA -0.416 nan 4.350 nan 0.000 0.194 60 E C 3.028 179.721 176.600 0.154 0.000 0.997 60 E CA 3.661 60.175 56.400 0.189 0.000 0.801 60 E CB -0.600 29.165 29.700 0.109 0.000 0.746 60 E HN -0.420 7.953 8.360 0.131 0.065 0.450 61 E N -1.929 118.348 120.200 0.129 0.000 2.158 61 E HA -0.124 nan 4.350 nan 0.000 0.191 61 E C 2.554 179.206 176.600 0.086 0.000 0.982 61 E CA 1.542 58.012 56.400 0.117 0.000 0.823 61 E CB 0.002 29.801 29.700 0.164 0.000 0.766 61 E HN 0.105 8.544 8.360 0.132 0.000 0.468 62 G N -0.348 108.486 108.800 0.057 0.000 2.414 62 G HA2 -0.196 nan 3.960 nan 0.000 0.215 62 G HA3 -0.196 nan 3.960 nan 0.000 0.215 62 G C 1.699 176.590 174.900 -0.014 0.000 1.188 62 G CA 1.795 46.886 45.100 -0.015 0.000 0.783 62 G HN -0.364 7.863 8.290 0.074 0.107 0.537 63 V N 2.851 122.765 119.914 -0.000 0.000 2.515 63 V HA -0.272 nan 4.120 nan 0.000 0.250 63 V C 2.272 178.433 176.094 0.112 0.000 1.058 63 V CA 3.107 65.438 62.300 0.053 0.000 1.064 63 V CB -0.997 30.940 31.823 0.189 0.000 0.675 63 V HN 0.165 8.256 8.190 0.014 0.107 0.461 64 A N -0.482 122.416 122.820 0.130 0.000 2.076 64 A HA -0.251 nan 4.320 nan 0.000 0.220 64 A C 0.757 178.439 177.584 0.163 0.000 1.160 64 A CA 2.810 54.925 52.037 0.130 0.000 0.653 64 A CB -0.472 18.587 19.000 0.099 0.000 0.801 64 A HN -0.357 7.876 8.150 0.137 0.000 0.455 65 Q N -5.191 114.696 119.800 0.146 0.000 2.246 65 Q HA 0.024 nan 4.340 nan 0.000 0.202 65 Q C -0.068 176.132 176.000 0.334 0.000 0.883 65 Q CA -0.488 55.429 55.803 0.190 0.000 0.952 65 Q CB 0.188 28.974 28.738 0.081 0.000 1.078 65 Q HN -0.497 7.799 8.270 0.107 0.038 0.493 66 M N 1.631 121.377 119.600 0.244 0.000 2.423 66 M HA 0.092 nan 4.480 nan 0.000 0.335 66 M C -0.863 175.370 176.300 -0.113 0.000 1.177 66 M CA -0.004 55.350 55.300 0.090 0.000 1.038 66 M CB 2.383 34.987 32.600 0.008 0.000 1.641 66 M HN -0.377 7.869 8.290 0.212 0.171 0.455 67 S N 0.233 115.689 115.700 -0.407 0.000 2.690 67 S HA 0.452 nan 4.470 nan 0.000 0.291 67 S C 0.028 174.437 174.600 -0.319 0.000 1.138 67 S CA -1.964 55.817 58.200 -0.699 0.000 1.013 67 S CB 2.115 64.685 63.200 -1.050 0.000 1.053 67 S HN 0.192 8.645 8.310 -0.240 -0.287 0.539 68 V N 0.339 120.094 119.914 -0.266 0.000 2.617 68 V HA -0.256 nan 4.120 nan 0.000 0.304 68 V C 0.733 176.757 176.094 -0.117 0.000 1.040 68 V CA 2.494 64.706 62.300 -0.146 0.000 1.149 68 V CB -1.480 30.274 31.823 -0.115 0.000 0.914 68 V HN 0.309 8.304 8.190 -0.325 0.000 0.487 69 G N 6.023 114.779 108.800 -0.072 0.000 2.213 69 G HA2 -0.460 nan 3.960 nan 0.000 0.236 69 G HA3 -0.460 nan 3.960 nan 0.000 0.236 69 G C -1.097 173.779 174.900 -0.041 0.000 0.991 69 G CA -0.069 45.003 45.100 -0.047 0.000 0.629 69 G HN 0.892 9.147 8.290 -0.059 0.000 0.517 70 Q N 1.195 120.960 119.800 -0.059 0.000 2.352 70 Q HA -0.088 nan 4.340 nan 0.000 0.260 70 Q C -1.856 174.131 176.000 -0.021 0.000 0.976 70 Q CA 0.486 56.262 55.803 -0.045 0.000 0.881 70 Q CB 1.427 30.128 28.738 -0.062 0.000 1.235 70 Q HN -0.430 7.723 8.270 -0.083 0.067 0.419 71 R N 4.179 124.673 120.500 -0.011 0.000 2.494 71 R HA 0.777 nan 4.340 nan 0.000 0.305 71 R C -2.332 173.964 176.300 -0.006 0.000 0.959 71 R CA -1.487 54.613 56.100 0.000 0.000 0.864 71 R CB 3.031 33.338 30.300 0.011 0.000 1.159 71 R HN 0.493 8.755 8.270 -0.013 0.000 0.446 72 A N 5.618 128.431 122.820 -0.012 0.000 2.539 72 A HA 0.741 nan 4.320 nan 0.000 0.296 72 A C -2.918 174.661 177.584 -0.008 0.000 1.073 72 A CA -1.429 50.599 52.037 -0.015 0.000 0.700 72 A CB 4.405 23.388 19.000 -0.028 0.000 1.296 72 A HN 1.059 9.201 8.150 -0.014 0.000 0.405 73 K N 1.456 121.857 120.400 0.002 0.000 2.248 73 K HA 0.624 nan 4.320 nan 0.000 0.281 73 K C -1.732 174.876 176.600 0.012 0.000 1.054 73 K CA -1.114 55.184 56.287 0.018 0.000 0.903 73 K CB 1.525 34.034 32.500 0.015 0.000 1.077 73 K HN 0.523 8.772 8.250 -0.000 0.000 0.474 74 L N 8.043 129.285 121.223 0.032 0.000 2.265 74 L HA 0.474 nan 4.340 nan 0.000 0.289 74 L C -1.578 175.347 176.870 0.091 0.000 1.033 74 L CA -0.750 54.105 54.840 0.026 0.000 0.814 74 L CB 1.027 43.059 42.059 -0.045 0.000 1.203 74 L HN 0.829 9.100 8.230 0.069 0.000 0.423 75 T N 7.860 122.447 114.554 0.056 0.000 2.749 75 T HA 0.606 nan 4.350 nan 0.000 0.287 75 T C -1.163 173.571 174.700 0.056 0.000 0.970 75 T CA -0.107 62.031 62.100 0.063 0.000 0.980 75 T CB 0.287 69.170 68.868 0.024 0.000 0.924 75 T HN 0.526 8.780 8.240 0.024 0.000 0.456 76 I N 7.548 128.179 120.570 0.102 0.000 2.436 76 I HA 0.602 nan 4.170 nan 0.000 0.289 76 I C -1.253 174.902 176.117 0.063 0.000 1.010 76 I CA -1.547 59.812 61.300 0.099 0.000 1.098 76 I CB 2.926 41.056 38.000 0.217 0.000 1.266 76 I HN 1.012 9.301 8.210 0.132 0.000 0.434 77 S N 8.088 123.789 115.700 0.002 0.000 2.593 77 S HA 0.311 nan 4.470 nan 0.000 0.269 77 S C -0.570 174.050 174.600 0.033 0.000 1.334 77 S CA -1.606 56.585 58.200 -0.015 0.000 1.015 77 S CB -1.040 62.125 63.200 -0.058 0.000 0.912 77 S HN 0.494 8.770 8.310 -0.057 0.000 0.541 78 P HA -0.185 nan 4.420 nan 0.000 0.216 78 P C 0.082 177.422 177.300 0.067 0.000 1.150 78 P CA 2.880 65.979 63.100 -0.001 0.000 0.837 78 P CB -0.285 31.356 31.700 -0.098 0.000 0.786 79 D N -3.574 116.895 120.400 0.115 0.000 2.310 79 D HA -0.248 nan 4.640 nan 0.000 0.212 79 D C 0.604 177.021 176.300 0.195 0.000 0.965 79 D CA 1.961 56.053 54.000 0.154 0.000 0.879 79 D CB -1.583 39.328 40.800 0.184 0.000 0.921 79 D HN 0.340 8.758 8.370 0.097 0.010 0.510 80 Y N -1.741 118.540 120.300 -0.033 0.000 2.485 80 Y HA 0.018 nan 4.550 nan 0.000 0.260 80 Y C -1.671 174.169 175.900 -0.100 0.000 1.173 80 Y CA -0.143 57.930 58.100 -0.046 0.000 1.252 80 Y CB 0.655 39.105 38.460 -0.015 0.000 1.123 80 Y HN -0.233 8.050 8.280 0.299 0.177 0.524 81 A N 0.499 123.299 122.820 -0.033 0.000 2.905 81 A HA 0.311 nan 4.320 nan 0.000 0.193 81 A C -0.820 176.500 177.584 -0.439 0.000 1.268 81 A CA 0.038 51.921 52.037 -0.257 0.000 1.416 81 A CB 0.547 19.522 19.000 -0.043 0.000 1.753 81 A HN -0.480 7.493 8.150 0.007 0.181 0.583 82 Y N -1.341 118.977 120.300 0.030 0.000 2.467 82 Y HA 0.141 nan 4.550 nan 0.000 0.250 82 Y C 0.747 176.666 175.900 0.031 0.000 1.155 82 Y CA -0.145 57.967 58.100 0.021 0.000 1.249 82 Y CB 1.148 39.619 38.460 0.017 0.000 1.146 82 Y HN 0.206 8.501 8.280 0.026 0.000 0.524 83 G N -0.054 108.819 108.800 0.121 0.000 2.564 83 G HA2 -0.480 nan 3.960 nan 0.000 0.273 83 G HA3 -0.480 nan 3.960 nan 0.000 0.273 83 G C -0.538 174.442 174.900 0.134 0.000 1.242 83 G CA 0.406 45.573 45.100 0.111 0.000 0.951 83 G HN -0.067 8.194 8.290 0.086 0.081 0.564 84 A N 0.100 122.989 122.820 0.115 0.000 2.169 84 A HA -0.012 nan 4.320 nan 0.000 0.212 84 A C 0.755 178.387 177.584 0.080 0.000 1.153 84 A CA 2.254 54.355 52.037 0.106 0.000 0.756 84 A CB -0.233 18.812 19.000 0.076 0.000 0.813 84 A HN 0.359 8.567 8.150 0.096 0.000 0.471 85 T N -3.474 111.128 114.554 0.079 0.000 3.031 85 T HA 0.136 nan 4.350 nan 0.000 0.254 85 T C 0.732 175.461 174.700 0.049 0.000 1.060 85 T CA -0.151 61.981 62.100 0.054 0.000 1.135 85 T CB 0.637 69.534 68.868 0.048 0.000 0.896 85 T HN -0.453 7.785 8.240 0.097 0.060 0.472 86 G N 2.427 111.286 108.800 0.099 0.000 2.693 86 G HA2 -0.348 nan 3.960 nan 0.000 0.226 86 G HA3 -0.348 nan 3.960 nan 0.000 0.226 86 G C -1.881 173.014 174.900 -0.008 0.000 1.354 86 G CA -0.297 44.844 45.100 0.068 0.000 0.873 86 G HN -0.454 7.924 8.290 0.147 0.000 0.562 87 H N 2.035 120.910 119.070 -0.324 0.000 2.638 87 H HA 0.392 nan 4.556 nan 0.000 0.317 87 H C -1.838 173.320 175.328 -0.283 0.000 1.006 87 H CA -2.932 52.841 56.048 -0.459 0.000 1.222 87 H CB 1.130 30.293 29.762 -0.999 0.000 1.419 87 H HN 0.099 8.156 8.280 -0.175 0.118 0.489 88 P HA -0.165 nan 4.420 nan 0.000 0.260 88 P C 0.027 177.146 177.300 -0.302 0.000 1.172 88 P CA 1.203 64.102 63.100 -0.334 0.000 0.760 88 P CB -0.241 31.284 31.700 -0.293 0.000 0.773 89 G N 3.288 111.984 108.800 -0.174 0.000 2.284 89 G HA2 -0.297 nan 3.960 nan 0.000 0.247 89 G HA3 -0.297 nan 3.960 nan 0.000 0.247 89 G C -0.336 174.508 174.900 -0.093 0.000 1.012 89 G CA 0.598 45.629 45.100 -0.115 0.000 0.618 89 G HN 0.374 8.577 8.290 -0.145 0.000 0.521 90 I N -2.288 118.211 120.570 -0.119 0.000 3.746 90 I HA 0.280 nan 4.170 nan 0.000 0.262 90 I C -0.898 175.104 176.117 -0.191 0.000 1.153 90 I CA -0.406 60.826 61.300 -0.113 0.000 1.395 90 I CB 2.545 40.505 38.000 -0.067 0.000 1.589 90 I HN -0.085 7.952 8.210 -0.168 0.073 0.441 91 I N 0.155 120.583 120.570 -0.237 0.000 2.362 91 I HA 0.495 nan 4.170 nan 0.000 0.289 91 I C -2.606 173.441 176.117 -0.117 0.000 0.994 91 I CA -4.693 56.461 61.300 -0.244 0.000 1.158 91 I CB 0.407 38.192 38.000 -0.357 0.000 1.315 91 I HN 0.086 8.059 8.210 -0.212 0.110 0.451 92 P HA 0.319 nan 4.420 nan 0.000 0.272 92 P C -2.404 174.915 177.300 0.031 0.000 1.240 92 P CA -1.925 61.169 63.100 -0.012 0.000 0.791 92 P CB -0.940 30.765 31.700 0.008 0.000 0.978 93 P HA -0.250 nan 4.420 nan 0.000 0.265 93 P C -0.809 176.591 177.300 0.167 0.000 1.187 93 P CA 0.752 63.910 63.100 0.097 0.000 0.766 93 P CB 0.188 31.932 31.700 0.074 0.000 0.820 94 H N 0.304 119.406 119.070 0.053 0.000 2.839 94 H HA -0.460 nan 4.556 nan 0.000 0.298 94 H C -1.503 173.859 175.328 0.057 0.000 1.224 94 H CA 0.825 56.905 56.048 0.053 0.000 1.144 94 H CB -0.816 28.968 29.762 0.038 0.000 1.372 94 H HN 0.542 8.829 8.280 0.180 0.101 0.408 95 A N -1.544 121.282 122.820 0.010 0.000 2.301 95 A HA 0.186 nan 4.320 nan 0.000 0.298 95 A C -0.972 176.597 177.584 -0.025 0.000 1.185 95 A CA -0.688 51.347 52.037 -0.004 0.000 0.830 95 A CB 1.227 20.249 19.000 0.036 0.000 1.112 95 A HN -0.673 7.501 8.150 0.064 0.015 0.508 96 T N 4.427 118.959 114.554 -0.038 0.000 2.832 96 T HA 0.156 nan 4.350 nan 0.000 0.296 96 T C -0.927 173.813 174.700 0.066 0.000 0.968 96 T CA 0.780 62.880 62.100 -0.001 0.000 1.107 96 T CB 0.265 69.119 68.868 -0.023 0.000 0.916 96 T HN 0.271 8.485 8.240 -0.044 0.000 0.517 97 L N 5.502 126.799 121.223 0.122 0.000 2.334 97 L HA 0.921 nan 4.340 nan 0.000 0.276 97 L C -1.919 175.036 176.870 0.142 0.000 1.014 97 L CA -1.077 53.862 54.840 0.165 0.000 0.815 97 L CB 2.418 44.673 42.059 0.326 0.000 1.268 97 L HN 0.413 8.718 8.230 0.126 0.000 0.428 98 V N 2.233 122.162 119.914 0.025 0.000 2.448 98 V HA 0.792 nan 4.120 nan 0.000 0.295 98 V C -2.175 173.875 176.094 -0.073 0.000 1.025 98 V CA -2.575 59.750 62.300 0.041 0.000 0.859 98 V CB 2.772 34.605 31.823 0.016 0.000 0.988 98 V HN 0.617 8.781 8.190 -0.044 0.000 0.431 99 F N 7.837 127.832 119.950 0.076 0.000 2.508 99 F HA 0.715 nan 4.527 nan 0.000 0.325 99 F C -2.008 173.803 175.800 0.019 0.000 1.090 99 F CA -1.837 56.214 58.000 0.086 0.000 0.945 99 F CB 3.852 42.949 39.000 0.162 0.000 1.156 99 F HN 0.776 9.285 8.300 0.347 0.000 0.463 100 D N 3.274 123.808 120.400 0.223 0.000 2.317 100 D HA 0.469 nan 4.640 nan 0.000 0.234 100 D C -1.651 174.746 176.300 0.161 0.000 1.112 100 D CA -1.203 52.873 54.000 0.127 0.000 0.840 100 D CB 1.077 41.919 40.800 0.071 0.000 1.078 100 D HN 0.463 8.976 8.370 0.239 0.000 0.486 101 V N 6.074 126.023 119.914 0.058 0.000 2.588 101 V HA 0.549 nan 4.120 nan 0.000 0.304 101 V C -2.323 173.786 176.094 0.024 0.000 1.042 101 V CA -1.293 61.014 62.300 0.012 0.000 0.877 101 V CB 3.338 34.987 31.823 -0.290 0.000 0.996 101 V HN 0.649 8.850 8.190 0.018 0.000 0.425 102 E N 6.658 126.913 120.200 0.092 0.000 2.155 102 E HA 0.663 nan 4.350 nan 0.000 0.264 102 E C -2.062 174.584 176.600 0.077 0.000 0.886 102 E CA -2.089 54.358 56.400 0.077 0.000 0.752 102 E CB 3.584 33.350 29.700 0.110 0.000 1.133 102 E HN 0.502 8.961 8.360 0.165 0.000 0.414 103 L N 8.416 129.656 121.223 0.029 0.000 2.312 103 L HA 0.271 nan 4.340 nan 0.000 0.287 103 L C -1.115 175.760 176.870 0.008 0.000 1.091 103 L CA -0.618 54.235 54.840 0.022 0.000 0.846 103 L CB -0.109 41.941 42.059 -0.015 0.000 1.219 103 L HN 0.684 8.917 8.230 0.005 0.000 0.439 104 L N 7.549 128.786 121.223 0.022 0.000 2.044 104 L HA -0.114 nan 4.340 nan 0.000 0.205 104 L C 0.219 177.080 176.870 -0.015 0.000 1.075 104 L CA 2.584 57.428 54.840 0.007 0.000 0.747 104 L CB 0.500 42.561 42.059 0.002 0.000 0.903 104 L HN 0.739 8.994 8.230 0.043 0.000 0.435 105 K N -4.135 116.250 120.400 -0.025 0.000 2.610 105 K HA 0.181 nan 4.320 nan 0.000 0.278 105 K C -2.571 173.998 176.600 -0.051 0.000 0.964 105 K CA -0.647 55.618 56.287 -0.037 0.000 0.859 105 K CB 3.647 36.128 32.500 -0.032 0.000 1.434 105 K HN -0.710 7.529 8.250 -0.019 0.000 0.410 106 L N 2.095 123.284 121.223 -0.056 0.000 2.346 106 L HA 0.688 nan 4.340 nan 0.000 0.274 106 L C -0.881 175.953 176.870 -0.061 0.000 1.007 106 L CA -0.798 54.001 54.840 -0.068 0.000 0.818 106 L CB 2.285 44.307 42.059 -0.061 0.000 1.284 106 L HN 0.282 8.483 8.230 -0.048 0.000 0.424 107 E N 0.000 120.157 120.200 -0.072 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 107 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 107 E HN 0.000 8.305 8.360 -0.092 0.000 0.440