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 3huy_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 0.292 120.735 120.500 -0.094 0.000 2.774 2 R HA 0.726 5.066 4.340 -0.000 0.000 0.272 2 R C -0.759 175.225 176.300 -0.527 0.000 1.000 2 R CA -1.090 54.822 56.100 -0.312 0.000 0.906 2 R CB 3.104 33.159 30.300 -0.410 0.000 1.227 2 R HN 0.625 nan 8.270 nan 0.000 0.468 3 R N 1.714 121.907 120.500 -0.512 0.000 2.221 3 R HA 0.322 4.662 4.340 -0.000 0.000 0.327 3 R C -1.255 174.713 176.300 -0.555 0.000 1.033 3 R CA -0.114 55.748 56.100 -0.398 0.000 0.887 3 R CB 0.535 30.726 30.300 -0.180 0.000 1.057 3 R HN 0.481 nan 8.270 nan 0.000 0.455 4 Y N 1.125 121.383 120.300 -0.070 0.000 2.524 4 Y HA 0.245 4.795 4.550 -0.000 0.000 0.344 4 Y C 0.012 175.788 175.900 -0.207 0.000 1.012 4 Y CA -0.972 57.066 58.100 -0.104 0.000 1.068 4 Y CB 2.133 40.535 38.460 -0.098 0.000 1.249 4 Y HN 0.518 nan 8.280 nan 0.000 0.468 5 E N 1.464 121.619 120.200 -0.076 0.000 2.698 5 E HA 0.241 4.591 4.350 -0.000 0.000 0.242 5 E C -0.983 175.381 176.600 -0.393 0.000 1.243 5 E CA -0.313 55.841 56.400 -0.411 0.000 1.483 5 E CB 0.570 30.146 29.700 -0.207 0.000 1.495 5 E HN 0.339 nan 8.360 nan 0.000 0.440 6 V N 2.469 122.196 119.914 -0.310 0.000 2.611 6 V HA -0.174 3.946 4.120 -0.000 0.000 0.296 6 V C 0.485 176.410 176.094 -0.283 0.000 1.006 6 V CA 0.906 63.042 62.300 -0.273 0.000 1.194 6 V CB -0.774 30.867 31.823 -0.303 0.000 0.871 6 V HN 0.472 nan 8.190 nan 0.000 0.470 7 N N 5.278 123.892 118.700 -0.144 0.000 2.492 7 N HA 0.762 5.502 4.740 -0.000 0.000 0.289 7 N C -0.728 174.743 175.510 -0.064 0.000 1.133 7 N CA -0.799 52.241 53.050 -0.015 0.000 0.961 7 N CB 1.795 40.350 38.487 0.113 0.000 1.186 7 N HN 0.490 nan 8.380 nan 0.000 0.493 8 I N 0.941 121.499 120.570 -0.021 0.000 2.918 8 I HA 0.374 4.544 4.170 -0.000 0.000 0.301 8 I C -1.235 174.833 176.117 -0.082 0.000 1.312 8 I CA -0.917 60.339 61.300 -0.073 0.000 1.007 8 I CB 2.474 40.400 38.000 -0.124 0.000 1.281 8 I HN 0.132 nan 8.210 nan 0.000 0.440 9 V N 5.173 125.006 119.914 -0.136 0.000 2.612 9 V HA 0.483 4.603 4.120 -0.000 0.000 0.301 9 V C -0.798 175.234 176.094 -0.104 0.000 1.059 9 V CA -0.419 61.742 62.300 -0.232 0.000 0.886 9 V CB 2.038 33.610 31.823 -0.418 0.000 1.007 9 V HN 0.372 nan 8.190 nan 0.000 0.426 10 L N 2.803 124.017 121.223 -0.016 0.000 2.303 10 L HA 0.568 4.907 4.340 -0.000 0.000 0.266 10 L C 0.559 177.427 176.870 -0.003 0.000 1.011 10 L CA -0.535 54.301 54.840 -0.007 0.000 0.818 10 L CB 1.248 43.302 42.059 -0.008 0.000 1.326 10 L HN 0.593 nan 8.230 nan 0.000 0.435 11 N N 3.227 121.912 118.700 -0.026 0.000 2.386 11 N HA -0.034 4.706 4.740 -0.000 0.000 0.273 11 N C -1.739 173.767 175.510 -0.006 0.000 1.331 11 N CA -0.712 52.328 53.050 -0.017 0.000 0.891 11 N CB 0.943 39.415 38.487 -0.025 0.000 1.139 11 N HN 0.376 nan 8.380 nan 0.000 0.487 12 P HA -0.120 nan 4.420 nan 0.000 0.214 12 P C 0.070 177.386 177.300 0.026 0.000 1.163 12 P CA 1.059 64.202 63.100 0.073 0.000 0.883 12 P CB 0.127 31.888 31.700 0.101 0.000 0.788 13 N N 0.778 119.489 118.700 0.018 0.000 2.944 13 N HA 0.046 4.786 4.740 -0.000 0.000 0.288 13 N C 0.482 175.984 175.510 -0.012 0.000 1.334 13 N CA 0.647 53.701 53.050 0.007 0.000 1.063 13 N CB -0.898 37.594 38.487 0.010 0.000 1.386 13 N HN 0.342 nan 8.380 nan 0.000 0.552 14 L N -0.556 120.647 121.223 -0.032 0.000 2.267 14 L HA 0.507 4.847 4.340 -0.000 0.000 0.264 14 L C 0.036 176.876 176.870 -0.050 0.000 1.021 14 L CA -1.211 53.598 54.840 -0.051 0.000 0.861 14 L CB 0.993 42.999 42.059 -0.089 0.000 1.443 14 L HN 0.071 nan 8.230 nan 0.000 0.475 15 D N -2.122 118.246 120.400 -0.054 0.000 2.433 15 D HA 0.166 4.806 4.640 -0.000 0.000 0.236 15 D C 0.481 176.745 176.300 -0.059 0.000 1.026 15 D CA -0.750 53.224 54.000 -0.043 0.000 0.884 15 D CB 0.927 41.712 40.800 -0.025 0.000 1.384 15 D HN 0.482 nan 8.370 nan 0.000 0.477 16 Q N 1.047 120.821 119.800 -0.044 0.000 2.290 16 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 16 Q C 1.070 177.047 176.000 -0.039 0.000 0.991 16 Q CA 1.750 57.528 55.803 -0.042 0.000 0.893 16 Q CB -0.906 27.824 28.738 -0.012 0.000 0.913 16 Q HN 0.445 nan 8.270 nan 0.000 0.428 17 S N 1.382 117.063 115.700 -0.031 0.000 2.338 17 S HA -0.151 4.319 4.470 -0.000 0.000 0.218 17 S C 2.008 176.587 174.600 -0.035 0.000 1.032 17 S CA 1.350 59.535 58.200 -0.025 0.000 0.999 17 S CB -0.177 63.012 63.200 -0.018 0.000 0.905 17 S HN 0.466 nan 8.310 nan 0.000 0.439 18 Q N 0.724 120.497 119.800 -0.044 0.000 1.967 18 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 18 Q C 2.305 178.257 176.000 -0.080 0.000 0.985 18 Q CA 1.342 57.113 55.803 -0.054 0.000 0.839 18 Q CB -0.517 28.188 28.738 -0.056 0.000 0.906 18 Q HN 0.408 nan 8.270 nan 0.000 0.423 19 L N 0.212 121.361 121.223 -0.124 0.000 2.211 19 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 19 L C 2.029 178.817 176.870 -0.137 0.000 1.092 19 L CA 1.426 56.139 54.840 -0.211 0.000 0.767 19 L CB -0.221 41.653 42.059 -0.309 0.000 0.894 19 L HN 0.267 nan 8.230 nan 0.000 0.437 20 A N -1.244 121.531 122.820 -0.075 0.000 1.984 20 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 20 A C 1.942 179.515 177.584 -0.018 0.000 1.173 20 A CA 0.479 52.498 52.037 -0.031 0.000 0.673 20 A CB -0.297 18.693 19.000 -0.017 0.000 0.830 20 A HN 0.328 nan 8.150 nan 0.000 0.453 21 L N 0.577 121.785 121.223 -0.025 0.000 2.012 21 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 21 L C 2.454 179.318 176.870 -0.011 0.000 1.073 21 L CA 1.793 56.624 54.840 -0.015 0.000 0.748 21 L CB -1.546 40.502 42.059 -0.019 0.000 0.891 21 L HN 0.429 nan 8.230 nan 0.000 0.431 22 E N -0.118 120.067 120.200 -0.024 0.000 2.118 22 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 22 E C 2.162 178.769 176.600 0.012 0.000 0.992 22 E CA 0.864 57.254 56.400 -0.017 0.000 0.804 22 E CB -0.105 29.572 29.700 -0.039 0.000 0.741 22 E HN 0.470 nan 8.360 nan 0.000 0.458 23 K N 0.673 121.089 120.400 0.026 0.000 2.148 23 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 23 K C 2.127 178.773 176.600 0.077 0.000 1.050 23 K CA 1.215 57.551 56.287 0.082 0.000 0.942 23 K CB 0.065 32.617 32.500 0.086 0.000 0.724 23 K HN 0.264 nan 8.250 nan 0.000 0.446 24 E N 0.565 120.791 120.200 0.043 0.000 2.216 24 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 24 E C 1.768 178.391 176.600 0.038 0.000 0.988 24 E CA 0.526 56.950 56.400 0.040 0.000 0.834 24 E CB -0.040 29.675 29.700 0.024 0.000 0.772 24 E HN 0.088 nan 8.360 nan 0.000 0.479 25 I N 2.206 122.793 120.570 0.027 0.000 2.090 25 I HA -0.258 3.912 4.170 -0.000 0.000 0.236 25 I C 2.708 178.838 176.117 0.022 0.000 1.064 25 I CA 1.074 62.385 61.300 0.018 0.000 1.324 25 I CB -1.076 36.925 38.000 0.002 0.000 1.044 25 I HN 0.159 nan 8.210 nan 0.000 0.399 26 I N 0.917 121.501 120.570 0.023 0.000 2.065 26 I HA -0.402 3.768 4.170 -0.000 0.000 0.236 26 I C 2.720 178.864 176.117 0.045 0.000 1.028 26 I CA 1.707 63.015 61.300 0.013 0.000 1.299 26 I CB -0.752 37.276 38.000 0.046 0.000 1.015 26 I HN 0.365 nan 8.210 nan 0.000 0.396 27 Q N 0.737 120.604 119.800 0.113 0.000 2.268 27 Q HA -0.236 4.104 4.340 -0.000 0.000 0.210 27 Q C 2.032 178.080 176.000 0.079 0.000 0.988 27 Q CA 1.533 57.407 55.803 0.118 0.000 0.883 27 Q CB -0.728 28.078 28.738 0.112 0.000 0.911 27 Q HN 0.599 nan 8.270 nan 0.000 0.430 28 R N 0.129 120.668 120.500 0.064 0.000 2.316 28 R HA 0.080 4.420 4.340 -0.000 0.000 0.202 28 R C 1.925 178.281 176.300 0.093 0.000 1.029 28 R CA 0.626 56.767 56.100 0.068 0.000 1.018 28 R CB -0.093 30.240 30.300 0.054 0.000 0.888 28 R HN 0.268 nan 8.270 nan 0.000 0.471 29 A N 1.371 124.224 122.820 0.054 0.000 1.843 29 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 29 A C 2.020 179.663 177.584 0.098 0.000 1.239 29 A CA 0.432 52.476 52.037 0.011 0.000 0.606 29 A CB -0.567 18.324 19.000 -0.183 0.000 0.903 29 A HN 0.164 nan 8.150 nan 0.000 0.455 30 L N -0.401 120.837 121.223 0.025 0.000 2.263 30 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 30 L C 2.393 179.340 176.870 0.128 0.000 1.111 30 L CA 1.714 56.598 54.840 0.074 0.000 0.773 30 L CB -0.728 41.368 42.059 0.062 0.000 0.906 30 L HN 0.444 nan 8.230 nan 0.000 0.439 31 E N 1.432 121.705 120.200 0.122 0.000 2.005 31 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 31 E C 1.771 178.440 176.600 0.115 0.000 0.987 31 E CA 1.516 57.977 56.400 0.102 0.000 0.814 31 E CB -0.159 29.591 29.700 0.082 0.000 0.772 31 E HN 0.452 nan 8.360 nan 0.000 0.453 32 N N -1.277 117.515 118.700 0.153 0.000 2.573 32 N HA -0.129 4.611 4.740 -0.000 0.000 0.187 32 N C 0.293 175.813 175.510 0.017 0.000 1.107 32 N CA 0.327 53.434 53.050 0.094 0.000 0.918 32 N CB 0.051 38.608 38.487 0.115 0.000 0.966 32 N HN 0.188 nan 8.380 nan 0.000 0.448 33 Y N -0.387 119.912 120.300 -0.001 0.000 2.531 33 Y HA 0.280 4.830 4.550 -0.000 0.000 0.249 33 Y C 1.274 177.176 175.900 0.004 0.000 1.168 33 Y CA -0.564 57.533 58.100 -0.005 0.000 1.226 33 Y CB 0.459 38.908 38.460 -0.018 0.000 1.177 33 Y HN -0.076 nan 8.280 nan 0.000 0.527 34 G N 1.428 110.300 108.800 0.119 0.000 2.371 34 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.299 34 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.299 34 G C -0.004 174.953 174.900 0.094 0.000 1.014 34 G CA 0.321 45.469 45.100 0.080 0.000 1.097 34 G HN 0.614 nan 8.290 nan 0.000 0.512 35 A N 0.794 123.677 122.820 0.105 0.000 2.318 35 A HA 0.846 5.166 4.320 -0.000 0.000 0.324 35 A C 0.473 178.104 177.584 0.079 0.000 1.170 35 A CA -0.679 51.416 52.037 0.096 0.000 0.810 35 A CB 1.086 20.140 19.000 0.090 0.000 1.198 35 A HN 0.554 nan 8.150 nan 0.000 0.484 36 R N 2.380 122.922 120.500 0.070 0.000 2.368 36 R HA 0.529 4.869 4.340 -0.000 0.000 0.302 36 R C -0.898 175.438 176.300 0.059 0.000 1.002 36 R CA -0.224 55.911 56.100 0.058 0.000 0.929 36 R CB 1.085 31.412 30.300 0.044 0.000 1.073 36 R HN 0.538 nan 8.270 nan 0.000 0.464 37 V N 3.487 123.437 119.914 0.061 0.000 2.785 37 V HA 0.223 4.343 4.120 -0.000 0.000 0.300 37 V C 0.557 176.679 176.094 0.047 0.000 1.062 37 V CA -0.133 62.205 62.300 0.064 0.000 1.029 37 V CB 1.523 33.386 31.823 0.067 0.000 1.024 37 V HN 0.887 nan 8.190 nan 0.000 0.477 38 E N 1.586 121.816 120.200 0.050 0.000 3.085 38 E HA 0.374 4.724 4.350 -0.000 0.000 0.179 38 E C -0.496 176.157 176.600 0.087 0.000 0.951 38 E CA -0.135 56.298 56.400 0.055 0.000 1.326 38 E CB 0.828 30.555 29.700 0.046 0.000 1.043 38 E HN 0.699 nan 8.360 nan 0.000 0.457 39 K N -0.600 119.858 120.400 0.096 0.000 3.245 39 K HA 0.305 4.625 4.320 -0.000 0.000 0.350 39 K C -2.235 174.457 176.600 0.152 0.000 1.129 39 K CA -0.485 55.899 56.287 0.162 0.000 0.883 39 K CB 1.239 33.930 32.500 0.319 0.000 1.411 39 K HN -0.050 nan 8.250 nan 0.000 0.412 40 V N 0.296 120.316 119.914 0.178 0.000 3.080 40 V HA 0.666 4.786 4.120 -0.000 0.000 0.311 40 V C -1.363 174.879 176.094 0.247 0.000 1.389 40 V CA -0.065 62.293 62.300 0.096 0.000 1.049 40 V CB 2.260 34.002 31.823 -0.135 0.000 1.078 40 V HN 0.921 nan 8.190 nan 0.000 0.468 41 E N 0.128 120.441 120.200 0.187 0.000 2.524 41 E HA 0.031 4.381 4.350 -0.000 0.000 0.136 41 E C -0.006 176.645 176.600 0.084 0.000 0.846 41 E CA 0.042 56.513 56.400 0.119 0.000 1.374 41 E CB 0.260 30.021 29.700 0.102 0.000 1.087 41 E HN 0.869 nan 8.360 nan 0.000 0.513 42 E N 1.871 122.125 120.200 0.089 0.000 2.077 42 E HA -0.183 4.167 4.350 -0.000 0.000 0.205 42 E C 0.791 177.372 176.600 -0.030 0.000 0.619 42 E CA -0.097 56.343 56.400 0.067 0.000 0.642 42 E CB -0.441 29.307 29.700 0.080 0.000 1.021 42 E HN 0.094 nan 8.360 nan 0.000 0.311 43 L N 1.894 123.090 121.223 -0.045 0.000 2.633 43 L HA -0.007 4.333 4.340 -0.000 0.000 0.235 43 L C 1.508 178.260 176.870 -0.197 0.000 1.163 43 L CA 1.421 56.202 54.840 -0.099 0.000 0.859 43 L CB -0.692 41.315 42.059 -0.087 0.000 0.973 43 L HN 0.739 nan 8.230 nan 0.000 0.451 44 G N -0.366 108.159 108.800 -0.458 0.000 2.591 44 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.298 44 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.298 44 G C -0.150 174.412 174.900 -0.563 0.000 1.195 44 G CA 0.247 44.835 45.100 -0.853 0.000 0.989 44 G HN 0.184 nan 8.290 nan 0.000 0.551 45 L N 1.704 122.847 121.223 -0.134 0.000 2.257 45 L HA 0.765 5.105 4.340 -0.000 0.000 0.290 45 L C 0.499 177.407 176.870 0.063 0.000 1.044 45 L CA -0.318 54.559 54.840 0.062 0.000 0.810 45 L CB 1.118 43.257 42.059 0.134 0.000 1.193 45 L HN 0.625 nan 8.230 nan 0.000 0.425 46 R N 4.491 125.081 120.500 0.149 0.000 2.561 46 R HA 0.467 4.807 4.340 -0.000 0.000 0.297 46 R C -0.511 175.849 176.300 0.099 0.000 0.969 46 R CA -0.950 55.176 56.100 0.043 0.000 0.879 46 R CB 1.879 32.066 30.300 -0.189 0.000 1.178 46 R HN 0.698 nan 8.270 nan 0.000 0.445 47 R N 2.140 122.654 120.500 0.023 0.000 2.734 47 R HA 0.177 4.517 4.340 -0.000 0.000 0.266 47 R C 0.043 176.351 176.300 0.013 0.000 1.044 47 R CA 0.310 56.425 56.100 0.024 0.000 1.128 47 R CB 0.465 30.762 30.300 -0.004 0.000 1.010 47 R HN 0.350 nan 8.270 nan 0.000 0.461 48 L N 0.440 121.664 121.223 0.002 0.000 2.304 48 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 48 L C 0.396 177.190 176.870 -0.126 0.000 1.010 48 L CA -0.756 54.041 54.840 -0.072 0.000 0.813 48 L CB 1.732 43.729 42.059 -0.104 0.000 1.315 48 L HN 0.670 nan 8.230 nan 0.000 0.445 49 A N 1.754 124.423 122.820 -0.252 0.000 3.012 49 A HA 0.496 4.816 4.320 -0.000 0.000 0.295 49 A C -0.854 176.714 177.584 -0.027 0.000 1.338 49 A CA -0.161 51.797 52.037 -0.132 0.000 0.981 49 A CB -0.712 18.249 19.000 -0.064 0.000 1.091 49 A HN 0.675 nan 8.150 nan 0.000 0.602 50 Y N -4.330 115.994 120.300 0.041 0.000 2.550 50 Y HA 0.261 4.811 4.550 -0.000 0.000 0.359 50 Y C -3.226 172.695 175.900 0.035 0.000 1.371 50 Y CA -1.766 56.354 58.100 0.033 0.000 1.607 50 Y CB -0.606 37.872 38.460 0.029 0.000 1.336 50 Y HN 0.121 nan 8.280 nan 0.000 0.525 51 P HA 0.109 nan 4.420 nan 0.000 0.264 51 P C -0.370 177.080 177.300 0.251 0.000 1.183 51 P CA 0.274 63.482 63.100 0.180 0.000 0.763 51 P CB 1.111 32.882 31.700 0.118 0.000 0.807 52 I N 2.270 122.931 120.570 0.152 0.000 2.595 52 I HA 0.258 4.428 4.170 -0.000 0.000 0.275 52 I C 0.521 176.680 176.117 0.069 0.000 1.092 52 I CA -0.394 60.989 61.300 0.139 0.000 1.145 52 I CB 0.319 38.377 38.000 0.096 0.000 1.276 52 I HN 0.642 nan 8.210 nan 0.000 0.497 53 A N 6.153 129.009 122.820 0.060 0.000 3.091 53 A HA -0.173 4.147 4.320 -0.000 0.000 0.271 53 A C 1.149 178.753 177.584 0.033 0.000 1.400 53 A CA 0.923 52.981 52.037 0.034 0.000 0.757 53 A CB -1.437 17.575 19.000 0.020 0.000 1.032 53 A HN 0.693 nan 8.150 nan 0.000 0.519 54 K N -1.761 118.664 120.400 0.042 0.000 3.595 54 K HA -0.224 4.096 4.320 -0.000 0.000 0.284 54 K C -0.151 176.473 176.600 0.039 0.000 1.150 54 K CA 1.787 58.096 56.287 0.037 0.000 1.056 54 K CB -1.938 30.577 32.500 0.025 0.000 1.354 54 K HN 0.946 nan 8.250 nan 0.000 0.448 55 D N 1.924 122.348 120.400 0.039 0.000 2.295 55 D HA 0.153 4.793 4.640 -0.000 0.000 0.248 55 D C -1.226 175.099 176.300 0.041 0.000 1.154 55 D CA -1.767 52.255 54.000 0.036 0.000 0.857 55 D CB 1.198 42.014 40.800 0.028 0.000 1.117 55 D HN 0.020 nan 8.370 nan 0.000 0.468 56 P HA -0.025 nan 4.420 nan 0.000 0.241 56 P C -0.085 177.234 177.300 0.032 0.000 1.191 56 P CA 0.512 63.632 63.100 0.034 0.000 0.771 56 P CB 0.836 32.555 31.700 0.032 0.000 0.929 57 Q N -0.461 119.365 119.800 0.044 0.000 2.359 57 Q HA 0.698 5.038 4.340 -0.000 0.000 0.275 57 Q C -0.164 175.877 176.000 0.069 0.000 1.082 57 Q CA -0.911 54.934 55.803 0.069 0.000 0.849 57 Q CB 2.513 31.293 28.738 0.070 0.000 1.377 57 Q HN -0.033 nan 8.270 nan 0.000 0.452 58 G N 0.282 109.150 108.800 0.113 0.000 2.732 58 G HA2 0.309 4.269 3.960 -0.000 0.000 0.296 58 G HA3 0.309 4.269 3.960 -0.000 0.000 0.296 58 G C -2.311 172.641 174.900 0.086 0.000 1.448 58 G CA -0.547 44.568 45.100 0.024 0.000 0.911 58 G HN 0.479 nan 8.290 nan 0.000 0.528 59 Y N 2.120 122.378 120.300 -0.070 0.000 2.556 59 Y HA 0.582 5.132 4.550 -0.000 0.000 0.352 59 Y C -0.334 175.535 175.900 -0.052 0.000 1.006 59 Y CA -0.552 57.557 58.100 0.015 0.000 1.277 59 Y CB -0.026 38.440 38.460 0.010 0.000 1.136 59 Y HN 0.328 nan 8.280 nan 0.000 0.523 60 F N 5.064 124.911 119.950 -0.171 0.000 2.370 60 F HA 0.480 5.007 4.527 -0.000 0.000 0.319 60 F C -0.214 175.558 175.800 -0.046 0.000 1.129 60 F CA -0.092 57.872 58.000 -0.061 0.000 1.109 60 F CB 0.683 39.651 39.000 -0.054 0.000 1.262 60 F HN 0.332 nan 8.300 nan 0.000 0.534 61 L N -0.755 120.658 121.223 0.316 0.000 3.091 61 L HA 0.565 4.905 4.340 -0.000 0.000 0.230 61 L C -1.850 175.341 176.870 0.535 0.000 1.556 61 L CA -0.784 54.288 54.840 0.387 0.000 1.607 61 L CB 0.909 43.257 42.059 0.482 0.000 1.757 61 L HN 0.651 nan 8.230 nan 0.000 0.515 62 W N 0.751 122.274 121.300 0.372 0.000 4.531 62 W HA 0.147 4.807 4.660 -0.000 0.000 0.225 62 W C -2.287 174.519 176.519 0.478 0.000 1.296 62 W CA -0.613 56.908 57.345 0.293 0.000 1.568 62 W CB -0.680 28.886 29.460 0.175 0.000 0.919 62 W HN 0.277 nan 8.180 nan 0.000 0.511 63 Y N 5.368 125.523 120.300 -0.240 0.000 2.464 63 Y HA 0.242 4.792 4.550 -0.000 0.000 0.326 63 Y C 0.799 176.381 175.900 -0.530 0.000 0.969 63 Y CA -1.358 56.613 58.100 -0.215 0.000 1.270 63 Y CB 1.485 39.893 38.460 -0.087 0.000 1.103 63 Y HN 0.255 nan 8.280 nan 0.000 0.491 64 Q N 4.439 123.899 119.800 -0.566 0.000 2.244 64 Q HA 0.238 4.578 4.340 -0.000 0.000 0.278 64 Q C -0.405 175.518 176.000 -0.128 0.000 1.093 64 Q CA -0.190 55.319 55.803 -0.490 0.000 0.916 64 Q CB 0.669 29.292 28.738 -0.191 0.000 1.159 64 Q HN 0.702 nan 8.270 nan 0.000 0.384 65 V N 0.939 120.800 119.914 -0.090 0.000 3.707 65 V HA 0.728 4.848 4.120 -0.000 0.000 0.293 65 V C -0.768 175.337 176.094 0.018 0.000 1.307 65 V CA -0.634 61.672 62.300 0.010 0.000 0.971 65 V CB 1.716 33.569 31.823 0.050 0.000 1.263 65 V HN 0.903 nan 8.190 nan 0.000 0.473 66 E N 0.366 120.605 120.200 0.065 0.000 2.451 66 E HA 0.600 4.950 4.350 -0.000 0.000 0.295 66 E C -1.423 175.245 176.600 0.113 0.000 0.966 66 E CA -0.681 55.744 56.400 0.042 0.000 0.808 66 E CB 1.968 31.673 29.700 0.007 0.000 1.242 66 E HN 1.078 nan 8.360 nan 0.000 0.412 67 M N 1.398 121.101 119.600 0.173 0.000 2.790 67 M HA 0.515 4.995 4.480 -0.000 0.000 0.272 67 M C -2.962 173.460 176.300 0.202 0.000 1.168 67 M CA -1.885 53.523 55.300 0.181 0.000 0.829 67 M CB 2.191 34.901 32.600 0.184 0.000 1.675 67 M HN 0.105 nan 8.290 nan 0.000 0.505 68 P HA -0.017 nan 4.420 nan 0.000 0.261 68 P C 0.387 177.776 177.300 0.148 0.000 1.203 68 P CA 0.486 63.653 63.100 0.112 0.000 0.767 68 P CB 0.364 32.107 31.700 0.072 0.000 0.785 69 E N 6.036 126.342 120.200 0.176 0.000 2.154 69 E HA -0.348 4.002 4.350 -0.000 0.000 0.240 69 E C 1.064 177.719 176.600 0.091 0.000 1.059 69 E CA 2.321 58.846 56.400 0.208 0.000 0.954 69 E CB -1.769 28.021 29.700 0.150 0.000 0.842 69 E HN 0.608 nan 8.360 nan 0.000 0.508 70 D N 2.056 122.491 120.400 0.059 0.000 2.495 70 D HA -0.289 4.351 4.640 -0.000 0.000 0.201 70 D C 1.791 178.102 176.300 0.017 0.000 1.041 70 D CA 2.081 56.098 54.000 0.028 0.000 0.890 70 D CB -0.760 40.056 40.800 0.026 0.000 1.089 70 D HN 0.095 nan 8.370 nan 0.000 0.471 71 R N 0.817 121.342 120.500 0.042 0.000 2.265 71 R HA -0.207 4.133 4.340 -0.000 0.000 0.268 71 R C 2.440 178.782 176.300 0.069 0.000 1.178 71 R CA 1.070 57.221 56.100 0.085 0.000 1.005 71 R CB -1.872 28.499 30.300 0.118 0.000 0.891 71 R HN 0.476 nan 8.270 nan 0.000 0.472 72 V N 2.011 121.892 119.914 -0.055 0.000 2.225 72 V HA -0.394 3.726 4.120 -0.000 0.000 0.252 72 V C 2.011 178.001 176.094 -0.173 0.000 1.055 72 V CA 2.545 64.715 62.300 -0.218 0.000 1.032 72 V CB -0.442 31.084 31.823 -0.494 0.000 0.655 72 V HN 0.350 nan 8.190 nan 0.000 0.458 73 N N 0.193 118.813 118.700 -0.134 0.000 2.036 73 N HA -0.230 4.510 4.740 -0.000 0.000 0.199 73 N C 1.602 177.073 175.510 -0.065 0.000 1.036 73 N CA 2.233 55.224 53.050 -0.098 0.000 0.870 73 N CB -0.996 37.456 38.487 -0.058 0.000 1.055 73 N HN 0.648 nan 8.380 nan 0.000 0.436 74 D N 1.042 121.450 120.400 0.014 0.000 2.157 74 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 74 D C 2.111 178.418 176.300 0.012 0.000 1.004 74 D CA 0.652 54.715 54.000 0.106 0.000 0.854 74 D CB -0.467 40.490 40.800 0.262 0.000 0.936 74 D HN 0.312 nan 8.370 nan 0.000 0.446 75 L N 0.454 121.562 121.223 -0.192 0.000 1.989 75 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 75 L C 2.343 178.965 176.870 -0.413 0.000 1.071 75 L CA 1.988 56.397 54.840 -0.718 0.000 0.749 75 L CB -0.290 41.398 42.059 -0.618 0.000 0.890 75 L HN -0.016 nan 8.230 nan 0.000 0.431 76 A N 0.116 122.778 122.820 -0.264 0.000 1.883 76 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 76 A C 2.458 179.952 177.584 -0.150 0.000 1.186 76 A CA 2.041 53.959 52.037 -0.199 0.000 0.624 76 A CB -0.770 18.134 19.000 -0.160 0.000 0.822 76 A HN 0.585 nan 8.150 nan 0.000 0.444 77 R N -0.273 120.159 120.500 -0.113 0.000 2.070 77 R HA -0.227 4.113 4.340 -0.000 0.000 0.232 77 R C 2.235 178.491 176.300 -0.073 0.000 1.138 77 R CA 2.068 58.127 56.100 -0.069 0.000 0.936 77 R CB -0.369 29.912 30.300 -0.031 0.000 0.839 77 R HN 0.556 nan 8.270 nan 0.000 0.429 78 E N 0.763 120.915 120.200 -0.080 0.000 2.187 78 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 78 E C 1.836 178.375 176.600 -0.103 0.000 1.004 78 E CA 1.591 57.953 56.400 -0.064 0.000 0.813 78 E CB -0.313 29.354 29.700 -0.055 0.000 0.736 78 E HN 0.473 nan 8.360 nan 0.000 0.468 79 L N -0.147 120.983 121.223 -0.155 0.000 1.993 79 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 79 L C 2.570 179.384 176.870 -0.093 0.000 1.074 79 L CA 1.271 56.028 54.840 -0.139 0.000 0.746 79 L CB -0.749 41.204 42.059 -0.176 0.000 0.896 79 L HN 0.111 nan 8.230 nan 0.000 0.435 80 R N 0.556 121.003 120.500 -0.088 0.000 2.292 80 R HA -0.262 4.078 4.340 -0.000 0.000 0.268 80 R C 1.881 178.152 176.300 -0.049 0.000 1.150 80 R CA 1.745 57.806 56.100 -0.064 0.000 0.993 80 R CB -1.556 28.710 30.300 -0.055 0.000 0.901 80 R HN 0.440 nan 8.270 nan 0.000 0.470 81 I N 1.052 121.596 120.570 -0.044 0.000 3.257 81 I HA -0.317 3.853 4.170 -0.000 0.000 0.163 81 I C 0.824 176.923 176.117 -0.029 0.000 0.844 81 I CA 1.101 62.383 61.300 -0.031 0.000 1.171 81 I CB -0.588 37.397 38.000 -0.025 0.000 0.913 81 I HN 0.067 nan 8.210 nan 0.000 0.352 82 R N 2.659 123.142 120.500 -0.029 0.000 3.853 82 R HA -0.170 4.170 4.340 -0.000 0.000 0.254 82 R C 0.524 176.807 176.300 -0.028 0.000 0.565 82 R CA 0.423 56.507 56.100 -0.027 0.000 1.000 82 R CB -1.194 29.088 30.300 -0.029 0.000 0.943 82 R HN 0.377 nan 8.270 nan 0.000 0.331 83 D N 1.599 121.985 120.400 -0.023 0.000 2.369 83 D HA -0.184 4.456 4.640 -0.000 0.000 0.213 83 D C 1.086 177.372 176.300 -0.024 0.000 0.982 83 D CA 1.013 55.000 54.000 -0.022 0.000 0.931 83 D CB 0.249 41.039 40.800 -0.017 0.000 0.889 83 D HN 0.436 nan 8.370 nan 0.000 0.487 84 N N -0.437 118.246 118.700 -0.029 0.000 2.368 84 N HA -0.036 4.704 4.740 -0.000 0.000 0.176 84 N C 0.139 175.627 175.510 -0.037 0.000 1.021 84 N CA 0.132 53.163 53.050 -0.032 0.000 0.888 84 N CB 0.697 39.161 38.487 -0.038 0.000 0.995 84 N HN 0.019 nan 8.380 nan 0.000 0.437 85 V N 3.036 122.926 119.914 -0.040 0.000 2.421 85 V HA 0.105 4.225 4.120 -0.000 0.000 0.271 85 V C 0.154 176.219 176.094 -0.049 0.000 1.031 85 V CA 0.116 62.387 62.300 -0.048 0.000 1.032 85 V CB -0.120 31.670 31.823 -0.056 0.000 1.009 85 V HN 0.139 nan 8.190 nan 0.000 0.477 86 R N 5.282 125.749 120.500 -0.054 0.000 2.494 86 R HA 0.679 5.019 4.340 -0.000 0.000 0.284 86 R C -0.526 175.738 176.300 -0.060 0.000 1.525 86 R CA -0.687 55.385 56.100 -0.047 0.000 1.460 86 R CB 0.764 31.043 30.300 -0.035 0.000 1.134 86 R HN 0.476 nan 8.270 nan 0.000 0.592 87 R N 0.819 121.285 120.500 -0.056 0.000 1.971 87 R HA -0.036 4.304 4.340 -0.000 0.000 0.350 87 R C -1.635 174.626 176.300 -0.066 0.000 0.995 87 R CA -0.158 55.911 56.100 -0.053 0.000 0.531 87 R CB -1.088 29.172 30.300 -0.068 0.000 1.794 87 R HN 0.308 nan 8.270 nan 0.000 0.413 88 V N 3.714 123.589 119.914 -0.066 0.000 2.370 88 V HA 0.514 4.634 4.120 -0.000 0.000 0.279 88 V C 0.992 177.044 176.094 -0.071 0.000 1.029 88 V CA -0.296 61.951 62.300 -0.087 0.000 0.870 88 V CB 1.716 33.472 31.823 -0.111 0.000 0.984 88 V HN 0.525 nan 8.190 nan 0.000 0.451 89 M N 6.337 125.899 119.600 -0.063 0.000 2.693 89 M HA 0.397 4.877 4.480 -0.000 0.000 0.224 89 M C -0.939 175.326 176.300 -0.059 0.000 1.149 89 M CA -0.318 54.957 55.300 -0.040 0.000 0.622 89 M CB 0.844 33.452 32.600 0.012 0.000 1.443 89 M HN 0.436 nan 8.290 nan 0.000 0.431 90 V N 2.075 121.925 119.914 -0.107 0.000 2.928 90 V HA 0.079 4.199 4.120 -0.000 0.000 0.307 90 V C 0.071 176.131 176.094 -0.057 0.000 1.105 90 V CA 0.260 62.483 62.300 -0.128 0.000 1.223 90 V CB 1.001 32.694 31.823 -0.217 0.000 0.930 90 V HN 0.514 nan 8.190 nan 0.000 0.499 91 V N 4.121 124.037 119.914 0.003 0.000 2.777 91 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 91 V C -0.185 176.019 176.094 0.185 0.000 1.112 91 V CA -1.231 61.115 62.300 0.077 0.000 0.917 91 V CB 2.033 33.898 31.823 0.070 0.000 1.018 91 V HN 0.883 nan 8.190 nan 0.000 0.426 92 K N 2.509 123.041 120.400 0.220 0.000 2.412 92 K HA 0.263 4.583 4.320 -0.000 0.000 0.284 92 K C 0.193 176.835 176.600 0.070 0.000 1.046 92 K CA 0.114 56.522 56.287 0.201 0.000 0.999 92 K CB 0.485 33.082 32.500 0.162 0.000 0.941 92 K HN 0.747 nan 8.250 nan 0.000 0.474 93 S N 4.355 120.050 115.700 -0.008 0.000 2.498 93 S HA 0.037 4.507 4.470 -0.000 0.000 0.281 93 S C -0.766 173.841 174.600 0.012 0.000 1.265 93 S CA -0.443 57.763 58.200 0.011 0.000 1.071 93 S CB 0.533 63.718 63.200 -0.025 0.000 0.894 93 S HN 0.535 nan 8.310 nan 0.000 0.491 94 Q N 2.069 121.901 119.800 0.052 0.000 2.353 94 Q HA 0.431 4.771 4.340 -0.000 0.000 0.268 94 Q C -0.644 175.400 176.000 0.074 0.000 1.045 94 Q CA -0.884 54.950 55.803 0.053 0.000 0.811 94 Q CB 1.677 30.449 28.738 0.057 0.000 1.305 94 Q HN 0.541 nan 8.270 nan 0.000 0.447 95 E N 1.966 122.207 120.200 0.067 0.000 2.492 95 E HA -0.035 4.315 4.350 -0.000 0.000 0.266 95 E C -2.053 174.606 176.600 0.099 0.000 1.187 95 E CA -0.855 55.589 56.400 0.074 0.000 1.036 95 E CB -0.015 29.723 29.700 0.063 0.000 0.994 95 E HN 0.364 nan 8.360 nan 0.000 0.468 96 P HA 0.069 nan 4.420 nan 0.000 0.280 96 P C -1.169 176.191 177.300 0.100 0.000 1.300 96 P CA 0.007 63.159 63.100 0.087 0.000 0.785 96 P CB 0.051 31.777 31.700 0.043 0.000 0.874 97 F N 5.985 125.945 119.950 0.015 0.000 2.421 97 F HA 0.329 4.856 4.527 -0.000 0.000 0.358 97 F C -0.558 175.247 175.800 0.008 0.000 1.115 97 F CA -0.853 57.154 58.000 0.011 0.000 1.160 97 F CB 0.323 39.331 39.000 0.013 0.000 1.123 97 F HN 0.063 nan 8.300 nan 0.000 0.508 98 L N 5.435 126.409 121.223 -0.415 0.000 2.296 98 L HA 0.821 5.161 4.340 -0.000 0.000 0.286 98 L C -0.208 176.474 176.870 -0.313 0.000 1.023 98 L CA -1.276 53.414 54.840 -0.249 0.000 0.812 98 L CB 0.526 42.486 42.059 -0.165 0.000 1.223 98 L HN 0.600 nan 8.230 nan 0.000 0.421 99 A N 2.826 125.582 122.820 -0.107 0.000 2.316 99 A HA 0.625 4.945 4.320 -0.000 0.000 0.284 99 A C 0.316 177.866 177.584 -0.055 0.000 1.115 99 A CA -0.305 51.703 52.037 -0.049 0.000 0.812 99 A CB -0.142 18.889 19.000 0.052 0.000 1.064 99 A HN 0.983 nan 8.150 nan 0.000 0.489 100 N N -0.769 117.902 118.700 -0.048 0.000 2.846 100 N HA -0.077 4.663 4.740 -0.000 0.000 0.262 100 N C 0.137 175.611 175.510 -0.060 0.000 1.137 100 N CA -0.030 52.996 53.050 -0.040 0.000 0.666 100 N CB -0.945 37.525 38.487 -0.029 0.000 0.945 100 N HN 1.283 nan 8.380 nan 0.000 0.567 101 A N 0.000 122.779 122.820 -0.068 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 101 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486