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 2bxj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAA ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDAARELR IRDNVRRVMV VKSQEPFLA 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 R N 0.140 120.644 120.500 0.007 0.000 2.698 2 R HA 0.676 5.016 4.340 0.000 0.000 0.275 2 R C -0.922 175.226 176.300 -0.253 0.000 1.001 2 R CA -0.974 55.022 56.100 -0.174 0.000 0.896 2 R CB 3.605 33.722 30.300 -0.306 0.000 1.218 2 R HN 0.678 nan 8.270 nan 0.000 0.462 3 R N 2.265 122.556 120.500 -0.348 0.000 2.312 3 R HA 0.367 4.707 4.340 0.000 0.000 0.311 3 R C -1.317 174.741 176.300 -0.405 0.000 1.004 3 R CA -0.134 55.834 56.100 -0.220 0.000 0.902 3 R CB 0.654 30.898 30.300 -0.095 0.000 1.073 3 R HN 0.517 nan 8.270 nan 0.000 0.457 4 Y N 1.039 121.336 120.300 -0.005 0.000 2.576 4 Y HA 0.321 4.871 4.550 0.000 0.000 0.346 4 Y C -0.391 175.474 175.900 -0.058 0.000 1.018 4 Y CA -0.946 57.144 58.100 -0.016 0.000 1.050 4 Y CB 2.291 40.729 38.460 -0.036 0.000 1.280 4 Y HN 0.488 nan 8.280 nan 0.000 0.474 5 E N 1.250 121.534 120.200 0.141 0.000 2.145 5 E HA 0.527 4.877 4.350 0.000 0.000 0.270 5 E C -1.496 175.069 176.600 -0.059 0.000 0.906 5 E CA -0.707 55.667 56.400 -0.042 0.000 0.761 5 E CB 1.967 31.791 29.700 0.206 0.000 1.116 5 E HN 0.269 nan 8.360 nan 0.000 0.408 6 V N 4.406 124.192 119.914 -0.213 0.000 2.328 6 V HA 0.221 4.341 4.120 0.000 0.000 0.278 6 V C -0.205 175.877 176.094 -0.020 0.000 1.021 6 V CA -0.922 61.317 62.300 -0.103 0.000 0.838 6 V CB 0.951 32.685 31.823 -0.147 0.000 0.999 6 V HN 0.607 nan 8.190 nan 0.000 0.447 7 N N 5.761 124.501 118.700 0.067 0.000 2.437 7 N HA 0.496 5.236 4.740 0.000 0.000 0.259 7 N C -1.067 174.481 175.510 0.064 0.000 0.983 7 N CA -0.456 52.691 53.050 0.162 0.000 0.937 7 N CB 2.261 40.882 38.487 0.224 0.000 1.122 7 N HN 0.400 nan 8.380 nan 0.000 0.499 8 I N 2.329 122.943 120.570 0.073 0.000 2.433 8 I HA 0.358 4.528 4.170 0.000 0.000 0.292 8 I C 0.057 176.078 176.117 -0.160 0.000 1.001 8 I CA -0.868 60.421 61.300 -0.019 0.000 1.119 8 I CB 1.789 39.828 38.000 0.066 0.000 1.289 8 I HN 0.033 nan 8.210 nan 0.000 0.438 9 V N 7.042 126.787 119.914 -0.281 0.000 2.417 9 V HA 0.498 4.618 4.120 0.000 0.000 0.291 9 V C 0.204 176.189 176.094 -0.181 0.000 1.024 9 V CA -0.498 61.527 62.300 -0.458 0.000 0.861 9 V CB 2.071 33.519 31.823 -0.625 0.000 0.985 9 V HN 0.475 nan 8.190 nan 0.000 0.436 10 L N 3.011 124.194 121.223 -0.066 0.000 2.313 10 L HA 0.557 4.897 4.340 0.000 0.000 0.268 10 L C 0.595 177.478 176.870 0.022 0.000 1.010 10 L CA -0.884 53.956 54.840 0.001 0.000 0.814 10 L CB 1.293 43.378 42.059 0.044 0.000 1.304 10 L HN 0.557 nan 8.230 nan 0.000 0.441 11 N N 3.019 121.723 118.700 0.007 0.000 2.301 11 N HA -0.046 4.694 4.740 0.000 0.000 0.267 11 N C -1.737 173.798 175.510 0.042 0.000 1.304 11 N CA -0.665 52.393 53.050 0.013 0.000 0.851 11 N CB 1.029 39.514 38.487 -0.002 0.000 1.070 11 N HN 0.361 nan 8.380 nan 0.000 0.483 12 P HA -0.026 nan 4.420 nan 0.000 0.233 12 P C 0.033 177.373 177.300 0.067 0.000 1.167 12 P CA 0.722 63.888 63.100 0.109 0.000 0.770 12 P CB 0.401 32.166 31.700 0.109 0.000 0.837 13 N N -0.178 118.541 118.700 0.031 0.000 2.336 13 N HA 0.107 4.847 4.740 0.000 0.000 0.189 13 N C 0.813 176.318 175.510 -0.009 0.000 1.113 13 N CA 0.134 53.193 53.050 0.015 0.000 0.858 13 N CB 0.204 38.699 38.487 0.012 0.000 0.970 13 N HN 0.288 nan 8.380 nan 0.000 0.471 14 L N 1.328 122.532 121.223 -0.032 0.000 2.453 14 L HA 0.111 4.451 4.340 0.000 0.000 0.261 14 L C 0.613 177.435 176.870 -0.080 0.000 1.179 14 L CA -0.488 54.314 54.840 -0.063 0.000 0.813 14 L CB 0.390 42.391 42.059 -0.096 0.000 1.110 14 L HN 0.096 nan 8.230 nan 0.000 0.466 15 D N 0.167 120.523 120.400 -0.073 0.000 2.326 15 D HA 0.053 4.693 4.640 0.000 0.000 0.251 15 D C 0.573 176.815 176.300 -0.095 0.000 1.023 15 D CA -0.662 53.298 54.000 -0.067 0.000 0.966 15 D CB 0.973 41.750 40.800 -0.037 0.000 1.156 15 D HN 0.347 nan 8.370 nan 0.000 0.494 16 Q N 0.596 120.349 119.800 -0.079 0.000 2.103 16 Q HA -0.281 4.059 4.340 0.000 0.000 0.213 16 Q C 1.799 177.757 176.000 -0.070 0.000 1.008 16 Q CA 2.426 58.182 55.803 -0.078 0.000 0.879 16 Q CB -0.733 27.984 28.738 -0.035 0.000 0.946 16 Q HN 0.654 nan 8.270 nan 0.000 0.413 17 S N -0.295 115.376 115.700 -0.049 0.000 2.353 17 S HA -0.209 4.262 4.470 0.000 0.000 0.222 17 S C 1.846 176.420 174.600 -0.044 0.000 1.035 17 S CA 1.818 59.996 58.200 -0.037 0.000 1.025 17 S CB -0.081 63.103 63.200 -0.026 0.000 0.902 17 S HN 0.522 nan 8.310 nan 0.000 0.440 18 Q N 0.109 119.877 119.800 -0.054 0.000 2.119 18 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 18 Q C 2.211 178.168 176.000 -0.071 0.000 0.972 18 Q CA 0.990 56.761 55.803 -0.053 0.000 0.847 18 Q CB -0.263 28.443 28.738 -0.053 0.000 0.903 18 Q HN 0.407 nan 8.270 nan 0.000 0.433 19 L N 0.681 121.832 121.223 -0.118 0.000 2.042 19 L HA -0.163 4.177 4.340 0.000 0.000 0.210 19 L C 2.446 179.269 176.870 -0.078 0.000 1.076 19 L CA 1.866 56.611 54.840 -0.158 0.000 0.749 19 L CB -1.687 40.175 42.059 -0.328 0.000 0.893 19 L HN 0.219 nan 8.230 nan 0.000 0.432 20 A N -0.223 122.562 122.820 -0.058 0.000 1.908 20 A HA -0.189 4.131 4.320 0.000 0.000 0.218 20 A C 2.382 179.965 177.584 -0.003 0.000 1.181 20 A CA 1.494 53.519 52.037 -0.020 0.000 0.627 20 A CB -0.602 18.387 19.000 -0.017 0.000 0.818 20 A HN 0.405 nan 8.150 nan 0.000 0.445 21 L N -0.992 120.224 121.223 -0.011 0.000 2.056 21 L HA -0.134 4.206 4.340 0.000 0.000 0.207 21 L C 2.662 179.536 176.870 0.007 0.000 1.078 21 L CA 1.172 56.011 54.840 -0.002 0.000 0.749 21 L CB -0.586 41.468 42.059 -0.009 0.000 0.901 21 L HN 0.303 nan 8.230 nan 0.000 0.433 22 E N 0.531 120.732 120.200 0.001 0.000 2.110 22 E HA -0.249 4.101 4.350 0.000 0.000 0.193 22 E C 2.086 178.716 176.600 0.050 0.000 0.988 22 E CA 1.130 57.538 56.400 0.012 0.000 0.804 22 E CB -0.047 29.653 29.700 0.000 0.000 0.745 22 E HN 0.367 nan 8.360 nan 0.000 0.458 23 K N 1.048 121.488 120.400 0.068 0.000 2.097 23 K HA -0.190 4.131 4.320 0.000 0.000 0.206 23 K C 2.074 178.761 176.600 0.146 0.000 1.049 23 K CA 1.668 58.039 56.287 0.140 0.000 0.933 23 K CB 0.012 32.568 32.500 0.093 0.000 0.717 23 K HN 0.034 nan 8.250 nan 0.000 0.442 24 E N 0.434 120.682 120.200 0.080 0.000 2.046 24 E HA -0.137 4.213 4.350 0.000 0.000 0.190 24 E C 1.986 178.616 176.600 0.050 0.000 0.982 24 E CA 1.032 57.471 56.400 0.066 0.000 0.800 24 E CB -0.040 29.682 29.700 0.038 0.000 0.756 24 E HN 0.352 nan 8.360 nan 0.000 0.449 25 I N 1.088 121.677 120.570 0.032 0.000 2.163 25 I HA -0.302 3.869 4.170 0.000 0.000 0.243 25 I C 2.460 178.577 176.117 0.000 0.000 1.085 25 I CA 1.095 62.404 61.300 0.014 0.000 1.347 25 I CB -0.301 37.703 38.000 0.006 0.000 1.044 25 I HN 0.224 nan 8.210 nan 0.000 0.408 26 I N 0.317 120.883 120.570 -0.006 0.000 2.208 26 I HA -0.358 3.812 4.170 0.000 0.000 0.245 26 I C 2.730 178.762 176.117 -0.141 0.000 1.097 26 I CA 1.547 62.795 61.300 -0.087 0.000 1.363 26 I CB -0.425 37.514 38.000 -0.102 0.000 1.051 26 I HN 0.384 nan 8.210 nan 0.000 0.413 27 Q N 1.082 120.861 119.800 -0.035 0.000 2.084 27 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 27 Q C 2.361 178.357 176.000 -0.007 0.000 0.978 27 Q CA 1.455 57.255 55.803 -0.005 0.000 0.844 27 Q CB 0.066 28.888 28.738 0.141 0.000 0.898 27 Q HN 0.445 nan 8.270 nan 0.000 0.426 28 R N -0.284 120.222 120.500 0.009 0.000 2.115 28 R HA -0.051 4.289 4.340 0.000 0.000 0.230 28 R C 2.280 178.588 176.300 0.014 0.000 1.111 28 R CA 0.945 57.051 56.100 0.010 0.000 0.976 28 R CB -0.274 30.032 30.300 0.010 0.000 0.870 28 R HN 0.247 nan 8.270 nan 0.000 0.445 29 A N 1.526 124.356 122.820 0.016 0.000 1.898 29 A HA -0.062 4.258 4.320 0.000 0.000 0.216 29 A C 2.404 180.079 177.584 0.151 0.000 1.181 29 A CA 1.528 53.611 52.037 0.076 0.000 0.620 29 A CB -0.594 18.434 19.000 0.046 0.000 0.819 29 A HN 0.364 nan 8.150 nan 0.000 0.442 30 A N 0.142 122.976 122.820 0.023 0.000 1.877 30 A HA -0.192 4.128 4.320 0.000 0.000 0.216 30 A C 1.867 179.498 177.584 0.078 0.000 1.186 30 A CA 1.655 53.697 52.037 0.008 0.000 0.620 30 A CB -0.626 18.292 19.000 -0.137 0.000 0.822 30 A HN 0.637 nan 8.150 nan 0.000 0.443 31 E N -0.458 119.765 120.200 0.038 0.000 2.265 31 E HA -0.190 4.160 4.350 0.000 0.000 0.196 31 E C 1.589 178.200 176.600 0.020 0.000 0.996 31 E CA 1.077 57.495 56.400 0.031 0.000 0.832 31 E CB -0.278 29.433 29.700 0.017 0.000 0.756 31 E HN 0.687 nan 8.360 nan 0.000 0.491 32 N N -0.367 118.342 118.700 0.015 0.000 2.453 32 N HA -0.108 4.632 4.740 0.000 0.000 0.183 32 N C 0.267 175.627 175.510 -0.249 0.000 1.041 32 N CA 0.680 53.661 53.050 -0.114 0.000 0.900 32 N CB 0.148 38.535 38.487 -0.167 0.000 0.961 32 N HN 0.155 nan 8.380 nan 0.000 0.443 33 Y N -0.958 119.316 120.300 -0.042 0.000 2.625 33 Y HA 0.332 4.882 4.550 0.000 0.000 0.285 33 Y C 1.384 177.266 175.900 -0.029 0.000 1.168 33 Y CA -0.143 57.933 58.100 -0.041 0.000 1.250 33 Y CB 0.412 38.837 38.460 -0.058 0.000 1.130 33 Y HN -0.008 nan 8.280 nan 0.000 0.526 34 G N 0.138 108.973 108.800 0.058 0.000 2.147 34 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 34 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 34 G C 0.201 175.133 174.900 0.054 0.000 1.005 34 G CA 0.029 45.155 45.100 0.043 0.000 0.713 34 G HN 0.636 nan 8.290 nan 0.000 0.515 35 A N -0.307 122.548 122.820 0.059 0.000 2.310 35 A HA 0.831 5.151 4.320 0.000 0.000 0.299 35 A C 0.494 178.101 177.584 0.039 0.000 1.147 35 A CA -0.078 51.988 52.037 0.049 0.000 0.818 35 A CB 0.678 19.697 19.000 0.031 0.000 1.096 35 A HN 0.718 nan 8.150 nan 0.000 0.495 36 R N 2.407 122.932 120.500 0.042 0.000 2.265 36 R HA 0.498 4.838 4.340 0.000 0.000 0.328 36 R C -1.484 174.842 176.300 0.044 0.000 0.969 36 R CA -0.403 55.721 56.100 0.040 0.000 0.832 36 R CB 0.975 31.297 30.300 0.038 0.000 1.139 36 R HN 0.484 nan 8.270 nan 0.000 0.457 37 V N 5.664 125.608 119.914 0.050 0.000 2.427 37 V HA 0.052 4.172 4.120 0.000 0.000 0.268 37 V C 0.736 176.866 176.094 0.061 0.000 1.046 37 V CA 0.239 62.579 62.300 0.067 0.000 0.970 37 V CB 1.200 33.087 31.823 0.107 0.000 1.001 37 V HN 0.930 nan 8.190 nan 0.000 0.476 38 E N 3.402 123.635 120.200 0.054 0.000 2.276 38 E HA 0.151 4.501 4.350 0.000 0.000 0.193 38 E C 0.579 177.220 176.600 0.068 0.000 0.983 38 E CA 0.253 56.691 56.400 0.063 0.000 0.861 38 E CB 0.659 30.406 29.700 0.077 0.000 0.817 38 E HN 0.588 nan 8.360 nan 0.000 0.485 39 K N 0.533 120.962 120.400 0.048 0.000 2.583 39 K HA 0.306 4.626 4.320 0.000 0.000 0.260 39 K C -1.998 174.592 176.600 -0.018 0.000 0.931 39 K CA -0.361 55.957 56.287 0.050 0.000 0.849 39 K CB 2.154 34.736 32.500 0.137 0.000 1.347 39 K HN -0.159 nan 8.250 nan 0.000 0.425 40 V N 2.076 121.961 119.914 -0.049 0.000 2.735 40 V HA 0.584 4.704 4.120 0.000 0.000 0.310 40 V C -1.102 174.942 176.094 -0.083 0.000 1.061 40 V CA -0.712 61.454 62.300 -0.224 0.000 0.913 40 V CB 1.860 33.487 31.823 -0.326 0.000 1.005 40 V HN 0.813 nan 8.190 nan 0.000 0.428 41 E N 1.658 121.834 120.200 -0.040 0.000 2.304 41 E HA 0.430 4.780 4.350 0.000 0.000 0.277 41 E C -1.202 175.406 176.600 0.014 0.000 0.898 41 E CA -0.486 55.914 56.400 -0.001 0.000 0.764 41 E CB 2.055 31.750 29.700 -0.009 0.000 1.216 41 E HN 0.721 nan 8.360 nan 0.000 0.419 42 E N 3.869 124.078 120.200 0.015 0.000 2.089 42 E HA 0.136 4.486 4.350 0.000 0.000 0.284 42 E C 0.374 176.961 176.600 -0.022 0.000 1.023 42 E CA -0.209 56.236 56.400 0.076 0.000 0.819 42 E CB 0.876 30.681 29.700 0.175 0.000 1.076 42 E HN 0.347 nan 8.360 nan 0.000 0.396 43 L N 2.730 123.921 121.223 -0.054 0.000 2.341 43 L HA 0.124 4.464 4.340 0.000 0.000 0.214 43 L C 1.162 177.871 176.870 -0.268 0.000 1.115 43 L CA 1.248 56.008 54.840 -0.132 0.000 0.820 43 L CB -0.794 41.221 42.059 -0.073 0.000 0.944 43 L HN 0.813 nan 8.230 nan 0.000 0.452 44 G N -0.852 107.613 108.800 -0.559 0.000 2.627 44 G HA2 -0.199 3.762 3.960 0.000 0.000 0.214 44 G HA3 -0.199 3.762 3.960 0.000 0.000 0.214 44 G C -0.825 173.720 174.900 -0.592 0.000 1.331 44 G CA -0.720 43.890 45.100 -0.818 0.000 0.891 44 G HN -0.035 nan 8.290 nan 0.000 0.539 45 L N 1.210 122.245 121.223 -0.312 0.000 2.410 45 L HA 0.620 4.960 4.340 0.000 0.000 0.273 45 L C 1.222 178.025 176.870 -0.111 0.000 1.152 45 L CA 0.812 55.605 54.840 -0.079 0.000 0.855 45 L CB 0.621 42.693 42.059 0.021 0.000 1.129 45 L HN 0.672 nan 8.230 nan 0.000 0.463 46 R N 2.696 123.162 120.500 -0.058 0.000 2.836 46 R HA 0.524 4.864 4.340 0.000 0.000 0.269 46 R C -0.837 175.451 176.300 -0.020 0.000 1.010 46 R CA -1.226 54.764 56.100 -0.183 0.000 0.930 46 R CB 1.546 31.450 30.300 -0.660 0.000 1.218 46 R HN 0.268 nan 8.270 nan 0.000 0.473 47 R N 2.365 122.833 120.500 -0.053 0.000 2.202 47 R HA 0.282 4.622 4.340 0.000 0.000 0.334 47 R C -0.415 175.896 176.300 0.018 0.000 1.036 47 R CA -0.305 55.795 56.100 0.000 0.000 0.878 47 R CB 0.142 30.433 30.300 -0.015 0.000 1.067 47 R HN 0.540 nan 8.270 nan 0.000 0.457 48 L N 2.931 124.185 121.223 0.051 0.000 2.483 48 L HA 0.034 4.374 4.340 0.000 0.000 0.275 48 L C 1.815 178.669 176.870 -0.027 0.000 1.220 48 L CA 0.048 54.897 54.840 0.014 0.000 0.833 48 L CB 0.429 42.445 42.059 -0.072 0.000 1.102 48 L HN 0.671 nan 8.230 nan 0.000 0.490 49 A N 2.667 125.448 122.820 -0.065 0.000 1.972 49 A HA -0.087 4.233 4.320 0.000 0.000 0.219 49 A C 0.328 177.994 177.584 0.136 0.000 1.169 49 A CA 1.410 53.470 52.037 0.038 0.000 0.635 49 A CB -0.410 18.653 19.000 0.104 0.000 0.810 49 A HN 0.733 nan 8.150 nan 0.000 0.446 50 Y N -5.049 115.282 120.300 0.053 0.000 2.521 50 Y HA 0.632 5.182 4.550 0.000 0.000 0.332 50 Y C -3.491 172.434 175.900 0.041 0.000 1.121 50 Y CA -3.650 54.474 58.100 0.039 0.000 1.037 50 Y CB -0.093 38.386 38.460 0.031 0.000 1.330 50 Y HN -0.170 nan 8.280 nan 0.000 0.452 51 P HA 0.257 nan 4.420 nan 0.000 0.266 51 P C -0.800 176.578 177.300 0.129 0.000 1.195 51 P CA 0.477 63.635 63.100 0.096 0.000 0.768 51 P CB 0.665 32.423 31.700 0.096 0.000 0.838 52 I N 1.673 122.273 120.570 0.051 0.000 2.466 52 I HA 0.458 4.628 4.170 0.000 0.000 0.289 52 I C 0.137 176.277 176.117 0.039 0.000 1.026 52 I CA -0.902 60.434 61.300 0.060 0.000 1.078 52 I CB 1.689 39.692 38.000 0.006 0.000 1.249 52 I HN 0.486 nan 8.210 nan 0.000 0.429 53 A N 4.998 127.845 122.820 0.045 0.000 2.846 53 A HA -0.255 4.065 4.320 0.000 0.000 0.287 53 A C 0.951 178.553 177.584 0.030 0.000 1.469 53 A CA 1.129 53.184 52.037 0.031 0.000 0.757 53 A CB -1.754 17.258 19.000 0.019 0.000 1.033 53 A HN 0.919 nan 8.150 nan 0.000 0.516 54 K N -1.520 118.903 120.400 0.039 0.000 3.274 54 K HA -0.193 4.127 4.320 0.000 0.000 0.300 54 K C -0.368 176.252 176.600 0.034 0.000 1.230 54 K CA 1.615 57.924 56.287 0.036 0.000 0.884 54 K CB -1.120 31.397 32.500 0.028 0.000 1.242 54 K HN 0.852 nan 8.250 nan 0.000 0.467 55 D N -0.712 119.708 120.400 0.034 0.000 2.408 55 D HA 0.185 4.825 4.640 0.000 0.000 0.243 55 D C -1.811 174.508 176.300 0.031 0.000 1.075 55 D CA -1.971 52.048 54.000 0.031 0.000 0.832 55 D CB 1.476 42.293 40.800 0.027 0.000 1.162 55 D HN -0.128 nan 8.370 nan 0.000 0.515 56 P HA 0.030 nan 4.420 nan 0.000 0.249 56 P C -0.070 177.253 177.300 0.038 0.000 1.229 56 P CA 0.352 63.472 63.100 0.034 0.000 0.788 56 P CB 1.084 32.805 31.700 0.035 0.000 1.072 57 Q N -0.518 119.312 119.800 0.050 0.000 2.359 57 Q HA 0.700 5.040 4.340 0.000 0.000 0.275 57 Q C -0.214 175.848 176.000 0.103 0.000 1.082 57 Q CA -0.852 54.999 55.803 0.081 0.000 0.849 57 Q CB 2.401 31.184 28.738 0.075 0.000 1.377 57 Q HN -0.016 nan 8.270 nan 0.000 0.452 58 G N 0.188 109.100 108.800 0.186 0.000 2.720 58 G HA2 0.362 4.322 3.960 0.000 0.000 0.295 58 G HA3 0.362 4.322 3.960 0.000 0.000 0.295 58 G C -2.379 172.709 174.900 0.313 0.000 1.437 58 G CA -0.468 44.735 45.100 0.172 0.000 0.886 58 G HN 0.472 nan 8.290 nan 0.000 0.509 59 Y N 1.327 121.695 120.300 0.112 0.000 2.341 59 Y HA 0.650 5.201 4.550 0.001 0.000 0.340 59 Y C -0.777 175.217 175.900 0.157 0.000 0.997 59 Y CA -0.764 57.441 58.100 0.175 0.000 1.149 59 Y CB 0.677 39.186 38.460 0.081 0.000 1.171 59 Y HN 0.312 nan 8.280 nan 0.000 0.494 60 F N 6.372 126.218 119.950 -0.172 0.000 2.404 60 F HA 0.471 4.998 4.527 0.000 0.000 0.345 60 F C -0.434 175.386 175.800 0.034 0.000 1.110 60 F CA -0.673 57.309 58.000 -0.030 0.000 1.130 60 F CB 0.761 39.724 39.000 -0.062 0.000 1.129 60 F HN 0.282 nan 8.300 nan 0.000 0.500 61 L N 1.968 123.352 121.223 0.269 0.000 2.323 61 L HA 0.529 4.869 4.340 0.000 0.000 0.265 61 L C -1.445 175.614 176.870 0.315 0.000 1.012 61 L CA -0.959 54.030 54.840 0.249 0.000 0.820 61 L CB 2.592 44.808 42.059 0.261 0.000 1.334 61 L HN 0.734 nan 8.230 nan 0.000 0.427 62 W N 1.709 122.983 121.300 -0.043 0.000 3.097 62 W HA 0.568 5.228 4.660 -0.000 0.000 0.335 62 W C -1.923 174.503 176.519 -0.155 0.000 1.114 62 W CA -0.430 56.923 57.345 0.015 0.000 1.231 62 W CB 1.304 30.765 29.460 0.001 0.000 1.388 62 W HN 0.180 nan 8.180 nan 0.000 0.485 63 Y N 3.337 123.198 120.300 -0.731 0.000 2.512 63 Y HA 0.404 4.954 4.550 0.000 0.000 0.348 63 Y C -0.331 174.912 175.900 -1.096 0.000 0.990 63 Y CA -1.156 56.533 58.100 -0.686 0.000 1.033 63 Y CB 2.489 40.757 38.460 -0.321 0.000 1.259 63 Y HN 0.422 nan 8.280 nan 0.000 0.461 64 Q N 3.026 122.455 119.800 -0.617 0.000 2.333 64 Q HA 0.746 5.086 4.340 0.000 0.000 0.268 64 Q C -1.672 174.270 176.000 -0.097 0.000 1.007 64 Q CA -0.816 54.750 55.803 -0.395 0.000 0.810 64 Q CB 1.714 30.350 28.738 -0.169 0.000 1.264 64 Q HN 0.691 nan 8.270 nan 0.000 0.452 65 V N 0.297 120.195 119.914 -0.026 0.000 3.130 65 V HA 0.706 4.826 4.120 0.000 0.000 0.310 65 V C -1.420 174.721 176.094 0.078 0.000 1.158 65 V CA -0.912 61.408 62.300 0.034 0.000 1.029 65 V CB 2.067 33.905 31.823 0.025 0.000 1.057 65 V HN 0.903 nan 8.190 nan 0.000 0.436 66 E N 3.149 123.394 120.200 0.075 0.000 2.210 66 E HA 0.816 5.167 4.350 0.000 0.000 0.266 66 E C -0.850 175.810 176.600 0.100 0.000 0.883 66 E CA -0.808 55.639 56.400 0.079 0.000 0.761 66 E CB 1.846 31.573 29.700 0.045 0.000 1.156 66 E HN 1.002 nan 8.360 nan 0.000 0.412 67 M N 1.302 120.990 119.600 0.147 0.000 2.833 67 M HA 0.529 5.009 4.480 0.000 0.000 0.270 67 M C -2.909 173.479 176.300 0.147 0.000 1.209 67 M CA -2.202 53.173 55.300 0.125 0.000 0.826 67 M CB 1.810 34.470 32.600 0.100 0.000 1.657 67 M HN 0.067 nan 8.290 nan 0.000 0.492 68 P HA 0.086 nan 4.420 nan 0.000 0.267 68 P C -0.103 177.261 177.300 0.107 0.000 1.209 68 P CA 0.149 63.304 63.100 0.092 0.000 0.763 68 P CB 0.430 32.169 31.700 0.064 0.000 0.816 69 E N 2.318 122.601 120.200 0.138 0.000 2.204 69 E HA -0.250 4.100 4.350 0.000 0.000 0.195 69 E C 0.326 176.952 176.600 0.042 0.000 0.990 69 E CA 1.140 57.625 56.400 0.141 0.000 0.821 69 E CB -0.465 29.343 29.700 0.180 0.000 0.750 69 E HN 0.359 nan 8.360 nan 0.000 0.477 70 D N 1.096 121.521 120.400 0.042 0.000 2.264 70 D HA -0.077 4.563 4.640 0.000 0.000 0.208 70 D C 1.517 177.828 176.300 0.017 0.000 0.966 70 D CA 0.756 54.771 54.000 0.025 0.000 0.864 70 D CB -0.014 40.805 40.800 0.031 0.000 0.933 70 D HN 0.330 nan 8.370 nan 0.000 0.499 71 R N -0.019 120.494 120.500 0.021 0.000 2.397 71 R HA 0.148 4.488 4.340 0.000 0.000 0.241 71 R C 1.980 178.236 176.300 -0.073 0.000 0.914 71 R CA -0.036 56.091 56.100 0.046 0.000 1.071 71 R CB 0.602 30.991 30.300 0.150 0.000 1.116 71 R HN 0.019 nan 8.270 nan 0.000 0.524 72 V N 2.060 121.888 119.914 -0.142 0.000 2.233 72 V HA -0.334 3.786 4.120 0.000 0.000 0.247 72 V C 2.216 178.144 176.094 -0.277 0.000 1.050 72 V CA 2.112 64.244 62.300 -0.279 0.000 1.010 72 V CB -0.689 30.882 31.823 -0.420 0.000 0.637 72 V HN 0.474 nan 8.190 nan 0.000 0.444 73 N N -0.134 118.448 118.700 -0.197 0.000 2.094 73 N HA -0.248 4.492 4.740 0.000 0.000 0.191 73 N C 1.567 176.963 175.510 -0.190 0.000 1.023 73 N CA 1.760 54.710 53.050 -0.167 0.000 0.857 73 N CB -0.113 38.313 38.487 -0.101 0.000 1.013 73 N HN 0.523 nan 8.380 nan 0.000 0.426 74 D N 0.587 120.878 120.400 -0.182 0.000 2.123 74 D HA -0.137 4.503 4.640 0.000 0.000 0.196 74 D C 1.839 177.843 176.300 -0.492 0.000 0.992 74 D CA 1.082 54.970 54.000 -0.187 0.000 0.833 74 D CB -0.346 40.466 40.800 0.020 0.000 0.954 74 D HN 0.392 nan 8.370 nan 0.000 0.455 75 A N 1.256 123.567 122.820 -0.848 0.000 1.902 75 A HA -0.035 4.285 4.320 0.000 0.000 0.217 75 A C 2.360 179.640 177.584 -0.507 0.000 1.181 75 A CA 2.124 53.519 52.037 -1.069 0.000 0.623 75 A CB -0.641 17.819 19.000 -0.902 0.000 0.818 75 A HN 0.241 nan 8.150 nan 0.000 0.443 76 A N -0.217 122.387 122.820 -0.360 0.000 1.933 76 A HA -0.170 4.150 4.320 0.000 0.000 0.218 76 A C 2.246 179.721 177.584 -0.182 0.000 1.175 76 A CA 1.563 53.457 52.037 -0.238 0.000 0.628 76 A CB -0.451 18.433 19.000 -0.194 0.000 0.814 76 A HN 0.562 nan 8.150 nan 0.000 0.444 77 R N -0.791 119.604 120.500 -0.174 0.000 2.070 77 R HA -0.150 4.190 4.340 0.000 0.000 0.233 77 R C 2.345 178.587 176.300 -0.096 0.000 1.137 77 R CA 1.550 57.583 56.100 -0.112 0.000 0.945 77 R CB -0.382 29.866 30.300 -0.086 0.000 0.845 77 R HN 0.753 nan 8.270 nan 0.000 0.430 78 E N 0.877 121.008 120.200 -0.115 0.000 2.118 78 E HA -0.203 4.147 4.350 0.000 0.000 0.195 78 E C 1.969 178.527 176.600 -0.069 0.000 0.992 78 E CA 1.059 57.423 56.400 -0.059 0.000 0.804 78 E CB 0.035 29.730 29.700 -0.008 0.000 0.741 78 E HN 0.288 nan 8.360 nan 0.000 0.458 79 L N -0.082 121.072 121.223 -0.114 0.000 2.044 79 L HA -0.110 4.230 4.340 0.000 0.000 0.205 79 L C 2.759 179.583 176.870 -0.077 0.000 1.075 79 L CA 0.919 55.698 54.840 -0.102 0.000 0.747 79 L CB -0.407 41.567 42.059 -0.142 0.000 0.903 79 L HN 0.056 nan 8.230 nan 0.000 0.435 80 R N 0.617 121.069 120.500 -0.079 0.000 2.139 80 R HA -0.165 4.175 4.340 0.000 0.000 0.243 80 R C 2.042 178.317 176.300 -0.041 0.000 1.145 80 R CA 1.681 57.746 56.100 -0.058 0.000 0.976 80 R CB -0.439 29.828 30.300 -0.054 0.000 0.866 80 R HN 0.522 nan 8.270 nan 0.000 0.449 81 I N -1.461 119.086 120.570 -0.038 0.000 3.735 81 I HA 0.103 4.273 4.170 0.000 0.000 0.310 81 I C -0.034 176.070 176.117 -0.022 0.000 1.270 81 I CA -0.117 61.167 61.300 -0.025 0.000 1.207 81 I CB 0.043 38.031 38.000 -0.020 0.000 1.013 81 I HN -0.138 nan 8.210 nan 0.000 0.452 82 R N 2.163 122.648 120.500 -0.027 0.000 2.491 82 R HA 0.081 4.421 4.340 0.000 0.000 0.283 82 R C 0.524 176.813 176.300 -0.019 0.000 1.072 82 R CA -0.379 55.708 56.100 -0.022 0.000 1.048 82 R CB 0.739 31.023 30.300 -0.025 0.000 0.983 82 R HN 0.216 nan 8.270 nan 0.000 0.450 83 D N 1.603 121.994 120.400 -0.014 0.000 2.133 83 D HA -0.178 4.462 4.640 0.000 0.000 0.195 83 D C 0.847 177.139 176.300 -0.014 0.000 0.997 83 D CA 1.514 55.506 54.000 -0.012 0.000 0.840 83 D CB 0.105 40.900 40.800 -0.010 0.000 0.947 83 D HN 0.472 nan 8.370 nan 0.000 0.452 84 N N 0.154 118.844 118.700 -0.016 0.000 2.467 84 N HA -0.020 4.720 4.740 0.000 0.000 0.184 84 N C 0.009 175.507 175.510 -0.021 0.000 1.106 84 N CA 0.074 53.114 53.050 -0.017 0.000 0.892 84 N CB 0.906 39.382 38.487 -0.019 0.000 0.969 84 N HN 0.030 nan 8.380 nan 0.000 0.454 85 V N 2.544 122.442 119.914 -0.026 0.000 2.432 85 V HA 0.187 4.307 4.120 0.000 0.000 0.271 85 V C 1.278 177.347 176.094 -0.042 0.000 1.046 85 V CA -0.285 61.992 62.300 -0.038 0.000 0.945 85 V CB 1.669 33.467 31.823 -0.043 0.000 0.992 85 V HN 0.088 nan 8.190 nan 0.000 0.471 86 R N 3.438 123.902 120.500 -0.059 0.000 2.225 86 R HA 0.311 4.651 4.340 0.000 0.000 0.194 86 R C 0.786 177.047 176.300 -0.066 0.000 0.957 86 R CA 0.136 56.203 56.100 -0.056 0.000 1.042 86 R CB 0.552 30.813 30.300 -0.065 0.000 1.004 86 R HN 0.552 nan 8.270 nan 0.000 0.509 87 R N 0.356 120.797 120.500 -0.098 0.000 2.561 87 R HA 0.361 4.701 4.340 0.000 0.000 0.266 87 R C -1.842 174.402 176.300 -0.093 0.000 1.091 87 R CA -0.335 55.711 56.100 -0.090 0.000 0.927 87 R CB 2.228 32.453 30.300 -0.124 0.000 1.240 87 R HN -0.167 nan 8.270 nan 0.000 0.449 88 V N 4.828 124.706 119.914 -0.061 0.000 2.588 88 V HA 0.578 4.698 4.120 0.000 0.000 0.304 88 V C -0.426 175.647 176.094 -0.036 0.000 1.042 88 V CA -0.650 61.614 62.300 -0.060 0.000 0.877 88 V CB 1.862 33.638 31.823 -0.078 0.000 0.996 88 V HN 0.779 nan 8.190 nan 0.000 0.425 89 M N 4.979 124.568 119.600 -0.019 0.000 2.165 89 M HA 0.616 5.096 4.480 0.000 0.000 0.283 89 M C -1.779 174.526 176.300 0.010 0.000 0.978 89 M CA -0.395 54.912 55.300 0.012 0.000 0.948 89 M CB 1.993 34.626 32.600 0.055 0.000 1.599 89 M HN 0.455 nan 8.290 nan 0.000 0.450 90 V N 5.376 125.283 119.914 -0.012 0.000 2.409 90 V HA 0.710 4.830 4.120 0.000 0.000 0.291 90 V C -0.562 175.568 176.094 0.061 0.000 1.020 90 V CA -0.755 61.533 62.300 -0.020 0.000 0.848 90 V CB 1.549 33.283 31.823 -0.148 0.000 0.990 90 V HN 0.659 nan 8.190 nan 0.000 0.430 91 V N 1.791 121.794 119.914 0.148 0.000 2.823 91 V HA 0.656 4.776 4.120 0.000 0.000 0.312 91 V C -0.339 175.927 176.094 0.288 0.000 1.072 91 V CA -1.336 61.082 62.300 0.197 0.000 0.937 91 V CB 1.796 33.712 31.823 0.155 0.000 1.013 91 V HN 0.800 nan 8.190 nan 0.000 0.430 92 K N 2.428 122.966 120.400 0.231 0.000 2.412 92 K HA 0.310 4.631 4.320 0.000 0.000 0.281 92 K C 0.475 177.089 176.600 0.023 0.000 1.027 92 K CA 0.262 56.569 56.287 0.034 0.000 0.989 92 K CB 0.826 33.307 32.500 -0.032 0.000 0.935 92 K HN 1.084 nan 8.250 nan 0.000 0.475 93 S N 3.144 118.825 115.700 -0.030 0.000 2.549 93 S HA -0.016 4.454 4.470 0.000 0.000 0.286 93 S C 0.600 175.211 174.600 0.019 0.000 1.314 93 S CA 0.139 58.364 58.200 0.040 0.000 1.062 93 S CB 0.875 64.099 63.200 0.040 0.000 0.865 93 S HN 0.804 nan 8.310 nan 0.000 0.498 94 Q N 2.685 122.512 119.800 0.046 0.000 2.387 94 Q HA 0.216 4.557 4.340 0.000 0.000 0.212 94 Q C -0.144 175.855 176.000 -0.002 0.000 0.925 94 Q CA 0.514 56.328 55.803 0.017 0.000 0.901 94 Q CB 0.376 29.128 28.738 0.024 0.000 1.020 94 Q HN 0.765 nan 8.270 nan 0.000 0.545 95 E N 1.924 122.121 120.200 -0.006 0.000 2.914 95 E HA 0.223 4.574 4.350 0.000 0.000 0.246 95 E C -2.526 174.026 176.600 -0.080 0.000 1.146 95 E CA -1.395 54.969 56.400 -0.059 0.000 0.803 95 E CB 1.391 31.030 29.700 -0.101 0.000 1.409 95 E HN 0.162 nan 8.360 nan 0.000 0.392 96 P HA 0.010 nan 4.420 nan 0.000 0.267 96 P C -0.439 176.873 177.300 0.020 0.000 1.200 96 P CA 0.070 63.220 63.100 0.084 0.000 0.772 96 P CB 0.611 32.365 31.700 0.090 0.000 0.855 97 F N 0.819 120.859 119.950 0.149 0.000 2.459 97 F HA 0.086 4.613 4.527 0.001 0.000 0.346 97 F C 1.885 177.736 175.800 0.085 0.000 1.128 97 F CA 0.004 58.072 58.000 0.112 0.000 1.268 97 F CB 0.466 39.562 39.000 0.160 0.000 1.161 97 F HN 0.187 nan 8.300 nan 0.000 0.583 98 L N 1.529 122.883 121.223 0.218 0.000 2.356 98 L HA 0.489 4.829 4.340 0.000 0.000 0.193 98 L C 0.639 177.595 176.870 0.143 0.000 1.087 98 L CA 0.482 55.404 54.840 0.138 0.000 0.817 98 L CB -0.160 41.942 42.059 0.073 0.000 1.035 98 L HN 0.735 nan 8.230 nan 0.000 0.482 99 A N 0.000 122.910 122.820 0.151 0.000 2.254 99 A HA 0.000 4.320 4.320 0.000 0.000 0.244 99 A CA 0.000 nan 52.037 nan 0.000 0.836 99 A CB 0.000 19.000 19.000 0.000 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486