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 3dvt_1_B DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EKDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.623 176.600 0.039 0.000 0.988 5 K CA 0.000 56.299 56.287 0.020 0.000 0.838 5 K CB 0.000 32.514 32.500 0.023 0.000 1.064 6 A N 0.978 123.819 122.820 0.034 0.000 2.279 6 A HA 0.640 4.732 4.320 -0.381 0.000 0.303 6 A C -0.415 177.210 177.584 0.068 0.000 1.108 6 A CA -0.386 51.696 52.037 0.076 0.000 0.830 6 A CB 1.185 20.199 19.000 0.023 0.000 1.106 6 A HN 0.010 nan 8.150 nan 0.000 0.493 7 V N 2.775 122.769 119.914 0.134 0.000 2.325 7 V HA 0.273 4.164 4.120 -0.381 0.000 0.280 7 V C -0.395 175.788 176.094 0.148 0.000 1.016 7 V CA -0.054 62.303 62.300 0.096 0.000 0.818 7 V CB 0.601 32.450 31.823 0.043 0.000 1.019 7 V HN 0.677 nan 8.190 nan 0.000 0.434 8 I N 5.261 125.888 120.570 0.095 0.000 2.337 8 I HA 0.311 4.252 4.170 -0.381 0.000 0.291 8 I C 1.141 177.317 176.117 0.098 0.000 1.046 8 I CA -0.278 61.092 61.300 0.116 0.000 1.324 8 I CB 1.122 39.144 38.000 0.036 0.000 1.409 8 I HN 0.529 nan 8.210 nan 0.000 0.494 9 K N 4.174 124.637 120.400 0.105 0.000 2.141 9 K HA 0.220 4.311 4.320 -0.381 0.000 0.202 9 K C 0.276 177.004 176.600 0.213 0.000 1.045 9 K CA 0.916 57.281 56.287 0.130 0.000 0.971 9 K CB 0.080 32.659 32.500 0.130 0.000 0.795 9 K HN 0.553 nan 8.250 nan 0.000 0.459 10 N N -0.390 118.497 118.700 0.313 0.000 2.242 10 N HA 0.511 5.023 4.740 -0.381 0.000 0.292 10 N C -1.527 174.211 175.510 0.381 0.000 1.125 10 N CA -0.352 52.923 53.050 0.375 0.000 0.783 10 N CB 2.684 41.503 38.487 0.552 0.000 1.558 10 N HN 0.020 nan 8.380 nan 0.000 0.472 11 A N 0.647 123.668 122.820 0.335 0.000 2.565 11 A HA 0.371 4.462 4.320 -0.381 0.000 0.298 11 A C -1.857 175.862 177.584 0.225 0.000 1.062 11 A CA -0.582 51.632 52.037 0.294 0.000 0.723 11 A CB 1.409 20.501 19.000 0.154 0.000 1.282 11 A HN 0.562 nan 8.150 nan 0.000 0.400 12 D N 2.236 122.774 120.400 0.230 0.000 2.513 12 D HA 0.576 4.988 4.640 -0.381 0.000 0.295 12 D C -0.493 175.889 176.300 0.137 0.000 1.202 12 D CA 0.150 54.236 54.000 0.144 0.000 0.849 12 D CB -0.037 40.837 40.800 0.124 0.000 1.116 12 D HN 0.765 nan 8.370 nan 0.000 0.502 13 M N -0.512 119.141 119.600 0.087 0.000 2.643 13 M HA 0.467 4.718 4.480 -0.381 0.000 0.276 13 M C -0.696 175.604 176.300 -0.000 0.000 1.200 13 M CA -0.963 54.349 55.300 0.019 0.000 0.863 13 M CB 1.468 34.084 32.600 0.025 0.000 1.711 13 M HN -0.050 nan 8.290 nan 0.000 0.492 14 S N 0.247 115.924 115.700 -0.037 0.000 2.569 14 S HA 0.107 4.348 4.470 -0.381 0.000 0.274 14 S C 0.675 175.268 174.600 -0.013 0.000 1.353 14 S CA 0.031 58.219 58.200 -0.020 0.000 1.023 14 S CB 0.560 63.745 63.200 -0.026 0.000 0.876 14 S HN 0.790 nan 8.310 nan 0.000 0.540 15 E N 1.930 122.128 120.200 -0.003 0.000 2.070 15 E HA -0.200 3.921 4.350 -0.381 0.000 0.197 15 E C 1.879 178.476 176.600 -0.005 0.000 1.004 15 E CA 1.902 58.299 56.400 -0.005 0.000 0.805 15 E CB -0.497 29.203 29.700 0.000 0.000 0.744 15 E HN 0.829 nan 8.360 nan 0.000 0.451 16 E N 0.632 120.835 120.200 0.006 0.000 2.077 16 E HA -0.112 4.009 4.350 -0.381 0.000 0.193 16 E C 1.996 178.617 176.600 0.036 0.000 0.989 16 E CA 0.889 57.304 56.400 0.024 0.000 0.800 16 E CB -0.321 29.404 29.700 0.041 0.000 0.746 16 E HN 0.218 nan 8.360 nan 0.000 0.452 17 M N 0.138 119.733 119.600 -0.008 0.000 2.254 17 M HA -0.191 4.061 4.480 -0.381 0.000 0.265 17 M C 1.815 178.136 176.300 0.035 0.000 1.066 17 M CA 1.424 56.690 55.300 -0.057 0.000 1.123 17 M CB 0.109 32.542 32.600 -0.279 0.000 1.388 17 M HN 0.061 nan 8.290 nan 0.000 0.425 18 Q N -0.263 119.532 119.800 -0.009 0.000 2.084 18 Q HA -0.266 3.845 4.340 -0.381 0.000 0.202 18 Q C 2.051 177.989 176.000 -0.104 0.000 0.978 18 Q CA 1.718 57.484 55.803 -0.062 0.000 0.844 18 Q CB -0.211 28.483 28.738 -0.074 0.000 0.898 18 Q HN 0.479 nan 8.270 nan 0.000 0.426 19 Q N 1.076 120.845 119.800 -0.052 0.000 2.124 19 Q HA -0.185 3.926 4.340 -0.381 0.000 0.202 19 Q C 1.197 177.197 176.000 0.001 0.000 0.977 19 Q CA 1.729 57.504 55.803 -0.048 0.000 0.850 19 Q CB -0.085 28.642 28.738 -0.019 0.000 0.901 19 Q HN 0.318 nan 8.270 nan 0.000 0.429 20 D N -0.450 120.001 120.400 0.084 0.000 2.117 20 D HA -0.096 4.315 4.640 -0.381 0.000 0.198 20 D C 1.618 178.097 176.300 0.298 0.000 0.982 20 D CA 1.403 55.506 54.000 0.172 0.000 0.828 20 D CB -0.410 40.513 40.800 0.205 0.000 0.967 20 D HN 0.374 nan 8.370 nan 0.000 0.464 21 A N 0.790 123.794 122.820 0.308 0.000 1.865 21 A HA -0.172 3.920 4.320 -0.381 0.000 0.217 21 A C 2.565 180.100 177.584 -0.083 0.000 1.191 21 A CA 1.592 53.640 52.037 0.018 0.000 0.623 21 A CB -0.935 17.939 19.000 -0.209 0.000 0.826 21 A HN 0.138 nan 8.150 nan 0.000 0.444 22 V N 0.793 120.507 119.914 -0.335 0.000 2.282 22 V HA -0.295 3.596 4.120 -0.381 0.000 0.249 22 V C 2.223 178.294 176.094 -0.038 0.000 1.057 22 V CA 2.468 64.560 62.300 -0.346 0.000 1.032 22 V CB -0.935 30.647 31.823 -0.402 0.000 0.645 22 V HN 0.523 nan 8.190 nan 0.000 0.447 23 D N -0.957 119.446 120.400 0.005 0.000 2.117 23 D HA -0.170 4.242 4.640 -0.381 0.000 0.197 23 D C 2.143 178.514 176.300 0.118 0.000 0.987 23 D CA 1.619 55.652 54.000 0.056 0.000 0.829 23 D CB -0.664 40.167 40.800 0.052 0.000 0.961 23 D HN 0.525 nan 8.370 nan 0.000 0.460 24 C N 0.895 120.300 119.300 0.175 0.000 2.429 24 C HA 0.035 4.266 4.460 -0.381 0.000 0.277 24 C C 2.813 177.965 174.990 0.272 0.000 1.262 24 C CA 1.313 60.488 59.018 0.263 0.000 1.733 24 C CB -1.025 26.899 27.740 0.306 0.000 2.010 24 C HN 0.321 nan 8.230 nan 0.000 0.483 25 A N -0.473 122.484 122.820 0.228 0.000 1.968 25 A HA -0.056 4.036 4.320 -0.381 0.000 0.217 25 A C 2.251 179.923 177.584 0.146 0.000 1.169 25 A CA 2.271 54.441 52.037 0.221 0.000 0.638 25 A CB -1.157 18.059 19.000 0.359 0.000 0.812 25 A HN 0.617 nan 8.150 nan 0.000 0.446 26 T N 0.299 114.931 114.554 0.130 0.000 2.635 26 T HA -0.188 3.933 4.350 -0.381 0.000 0.267 26 T C 2.077 176.789 174.700 0.019 0.000 1.040 26 T CA 1.691 63.833 62.100 0.070 0.000 1.156 26 T CB -0.284 68.618 68.868 0.056 0.000 0.863 26 T HN 0.474 nan 8.240 nan 0.000 0.430 27 Q N 0.650 120.466 119.800 0.027 0.000 2.124 27 Q HA 0.027 4.138 4.340 -0.381 0.000 0.202 27 Q C 2.677 178.526 176.000 -0.252 0.000 0.977 27 Q CA 1.473 57.241 55.803 -0.059 0.000 0.850 27 Q CB -0.666 28.100 28.738 0.047 0.000 0.901 27 Q HN 0.595 nan 8.270 nan 0.000 0.429 28 A N 0.764 123.448 122.820 -0.226 0.000 1.898 28 A HA -0.099 3.992 4.320 -0.381 0.000 0.216 28 A C 2.252 179.762 177.584 -0.123 0.000 1.181 28 A CA 0.887 52.725 52.037 -0.331 0.000 0.620 28 A CB -0.674 18.336 19.000 0.017 0.000 0.819 28 A HN 0.294 nan 8.150 nan 0.000 0.442 29 L N -0.600 120.594 121.223 -0.048 0.000 2.131 29 L HA -0.199 3.913 4.340 -0.381 0.000 0.210 29 L C 2.560 179.389 176.870 -0.068 0.000 1.092 29 L CA 1.419 56.244 54.840 -0.025 0.000 0.759 29 L CB -0.420 41.640 42.059 0.002 0.000 0.903 29 L HN 0.485 nan 8.230 nan 0.000 0.435 30 E N -0.046 120.090 120.200 -0.107 0.000 2.077 30 E HA -0.224 3.897 4.350 -0.381 0.000 0.193 30 E C 2.032 178.502 176.600 -0.217 0.000 0.989 30 E CA 1.166 57.486 56.400 -0.132 0.000 0.800 30 E CB 0.097 29.724 29.700 -0.123 0.000 0.746 30 E HN 0.480 nan 8.360 nan 0.000 0.452 31 K N -0.642 119.536 120.400 -0.370 0.000 2.284 31 K HA 0.049 4.140 4.320 -0.381 0.000 0.198 31 K C 0.025 176.147 176.600 -0.797 0.000 1.048 31 K CA 0.508 56.410 56.287 -0.641 0.000 0.987 31 K CB 0.430 32.358 32.500 -0.954 0.000 0.800 31 K HN 0.041 nan 8.250 nan 0.000 0.486 32 Y N -0.300 119.924 120.300 -0.127 0.000 2.570 32 Y HA 0.272 4.593 4.550 -0.381 0.000 0.345 32 Y C 0.813 176.680 175.900 -0.055 0.000 1.014 32 Y CA -1.209 56.844 58.100 -0.078 0.000 1.063 32 Y CB 1.179 39.595 38.460 -0.073 0.000 1.272 32 Y HN -0.214 nan 8.280 nan 0.000 0.477 33 N N 0.215 119.004 118.700 0.149 0.000 2.545 33 N HA 0.189 4.701 4.740 -0.381 0.000 0.190 33 N C -0.120 175.427 175.510 0.061 0.000 1.043 33 N CA 0.420 53.514 53.050 0.073 0.000 0.879 33 N CB 0.518 39.034 38.487 0.047 0.000 1.210 33 N HN 0.513 nan 8.380 nan 0.000 0.437 34 I N 2.351 122.958 120.570 0.061 0.000 2.533 34 I HA -0.039 3.903 4.170 -0.381 0.000 0.284 34 I C 1.247 177.364 176.117 -0.001 0.000 1.109 34 I CA -0.025 61.287 61.300 0.021 0.000 1.412 34 I CB 0.902 38.906 38.000 0.007 0.000 1.396 34 I HN 0.061 nan 8.210 nan 0.000 0.543 35 E N 4.467 124.663 120.200 -0.006 0.000 2.086 35 E HA -0.282 3.839 4.350 -0.381 0.000 0.200 35 E C 1.882 178.454 176.600 -0.047 0.000 1.012 35 E CA 1.565 57.953 56.400 -0.021 0.000 0.812 35 E CB -0.048 29.639 29.700 -0.021 0.000 0.743 35 E HN 0.486 nan 8.360 nan 0.000 0.453 36 K N 0.416 120.782 120.400 -0.056 0.000 2.147 36 K HA -0.198 3.894 4.320 -0.381 0.000 0.205 36 K C 1.275 177.807 176.600 -0.114 0.000 1.049 36 K CA 1.537 57.781 56.287 -0.072 0.000 0.936 36 K CB 0.073 32.537 32.500 -0.061 0.000 0.722 36 K HN 0.063 nan 8.250 nan 0.000 0.446 37 D N 0.597 120.898 120.400 -0.166 0.000 2.117 37 D HA -0.129 4.282 4.640 -0.381 0.000 0.198 37 D C 1.836 177.909 176.300 -0.379 0.000 0.982 37 D CA 1.059 54.823 54.000 -0.393 0.000 0.828 37 D CB -0.084 40.410 40.800 -0.511 0.000 0.967 37 D HN 0.249 nan 8.370 nan 0.000 0.464 38 I N 1.108 121.608 120.570 -0.116 0.000 2.163 38 I HA -0.242 3.699 4.170 -0.381 0.000 0.240 38 I C 2.522 178.665 176.117 0.043 0.000 1.081 38 I CA 1.071 62.392 61.300 0.036 0.000 1.353 38 I CB -0.387 37.642 38.000 0.047 0.000 1.054 38 I HN -0.083 nan 8.210 nan 0.000 0.407 39 A N 1.089 123.900 122.820 -0.016 0.000 1.884 39 A HA -0.301 3.790 4.320 -0.381 0.000 0.219 39 A C 2.574 180.157 177.584 -0.003 0.000 1.197 39 A CA 2.564 54.589 52.037 -0.020 0.000 0.637 39 A CB -1.202 17.768 19.000 -0.050 0.000 0.827 39 A HN 0.467 nan 8.150 nan 0.000 0.450 40 A N -1.564 121.237 122.820 -0.032 0.000 1.884 40 A HA -0.221 3.870 4.320 -0.381 0.000 0.219 40 A C 2.163 179.760 177.584 0.021 0.000 1.197 40 A CA 2.028 54.047 52.037 -0.030 0.000 0.637 40 A CB -1.071 17.880 19.000 -0.083 0.000 0.827 40 A HN 0.824 nan 8.150 nan 0.000 0.450 41 Y N 0.402 120.656 120.300 -0.076 0.000 2.053 41 Y HA -0.266 4.054 4.550 -0.383 0.000 0.277 41 Y C 2.118 178.041 175.900 0.038 0.000 1.159 41 Y CA 2.236 60.352 58.100 0.026 0.000 1.125 41 Y CB -0.339 38.209 38.460 0.148 0.000 0.969 41 Y HN 0.295 nan 8.280 nan 0.000 0.492 42 I N 0.216 120.895 120.570 0.182 0.000 2.179 42 I HA -0.306 3.636 4.170 -0.381 0.000 0.242 42 I C 2.630 178.725 176.117 -0.038 0.000 1.088 42 I CA 1.564 62.901 61.300 0.061 0.000 1.357 42 I CB -0.569 37.455 38.000 0.040 0.000 1.051 42 I HN 0.155 nan 8.210 nan 0.000 0.409 43 K N 1.856 122.244 120.400 -0.020 0.000 2.032 43 K HA -0.229 3.862 4.320 -0.381 0.000 0.209 43 K C 2.030 178.635 176.600 0.009 0.000 1.048 43 K CA 1.815 58.105 56.287 0.005 0.000 0.927 43 K CB -0.100 32.403 32.500 0.005 0.000 0.712 43 K HN 0.308 nan 8.250 nan 0.000 0.441 44 K N 0.326 120.704 120.400 -0.036 0.000 2.057 44 K HA -0.162 3.929 4.320 -0.381 0.000 0.206 44 K C 2.135 178.680 176.600 -0.092 0.000 1.050 44 K CA 1.354 57.608 56.287 -0.055 0.000 0.935 44 K CB -0.136 32.317 32.500 -0.078 0.000 0.715 44 K HN 0.094 nan 8.250 nan 0.000 0.439 45 E N 0.787 120.887 120.200 -0.167 0.000 2.058 45 E HA -0.167 3.954 4.350 -0.381 0.000 0.194 45 E C 1.584 178.122 176.600 -0.103 0.000 0.997 45 E CA 1.564 57.856 56.400 -0.180 0.000 0.801 45 E CB -0.285 29.269 29.700 -0.242 0.000 0.746 45 E HN 0.262 nan 8.360 nan 0.000 0.450 46 F N 0.309 120.077 119.950 -0.304 0.000 2.325 46 F HA -0.082 4.217 4.527 -0.381 0.000 0.299 46 F C 1.853 177.466 175.800 -0.311 0.000 1.090 46 F CA 0.852 58.557 58.000 -0.491 0.000 1.392 46 F CB 0.164 38.542 39.000 -1.038 0.000 1.053 46 F HN 0.037 nan 8.300 nan 0.000 0.521 47 D N 0.113 120.561 120.400 0.080 0.000 2.144 47 D HA -0.172 4.239 4.640 -0.381 0.000 0.199 47 D C 2.076 178.437 176.300 0.101 0.000 0.984 47 D CA 1.182 55.331 54.000 0.250 0.000 0.834 47 D CB -0.119 40.777 40.800 0.160 0.000 0.955 47 D HN 0.207 nan 8.370 nan 0.000 0.465 48 K N 0.229 120.616 120.400 -0.022 0.000 2.067 48 K HA 0.003 4.094 4.320 -0.381 0.000 0.203 48 K C 2.028 178.541 176.600 -0.144 0.000 1.048 48 K CA 0.572 56.817 56.287 -0.071 0.000 0.954 48 K CB 0.291 32.731 32.500 -0.099 0.000 0.737 48 K HN -0.094 nan 8.250 nan 0.000 0.444 49 K N -0.456 119.777 120.400 -0.280 0.000 2.002 49 K HA -0.135 3.957 4.320 -0.381 0.000 0.209 49 K C 1.159 177.449 176.600 -0.516 0.000 1.048 49 K CA 1.549 57.511 56.287 -0.541 0.000 0.930 49 K CB 0.032 31.979 32.500 -0.922 0.000 0.714 49 K HN 0.229 nan 8.250 nan 0.000 0.438 50 Y N 0.649 120.895 120.300 -0.091 0.000 2.636 50 Y HA 0.158 4.484 4.550 -0.374 0.000 0.260 50 Y C -0.682 175.406 175.900 0.313 0.000 1.177 50 Y CA -0.793 57.389 58.100 0.136 0.000 1.209 50 Y CB 0.065 38.652 38.460 0.212 0.000 1.166 50 Y HN 0.212 nan 8.280 nan 0.000 0.531 51 N N -0.641 118.237 118.700 0.298 0.000 4.707 51 N HA -0.161 4.350 4.740 -0.381 0.000 0.346 51 N C -3.106 172.565 175.510 0.267 0.000 1.724 51 N CA -0.509 52.670 53.050 0.215 0.000 2.904 51 N CB -0.636 37.932 38.487 0.136 0.000 0.410 51 N HN -0.041 nan 8.380 nan 0.000 0.805 52 P HA 0.107 nan 4.420 nan 0.000 0.270 52 P C -0.713 176.524 177.300 -0.105 0.000 1.223 52 P CA 0.177 63.311 63.100 0.056 0.000 0.785 52 P CB 0.583 32.291 31.700 0.012 0.000 0.923 53 T N 1.643 116.045 114.554 -0.252 0.000 2.809 53 T HA 0.379 4.500 4.350 -0.381 0.000 0.284 53 T C -0.938 173.447 174.700 -0.526 0.000 0.992 53 T CA -0.197 61.741 62.100 -0.270 0.000 0.957 53 T CB 0.266 69.001 68.868 -0.221 0.000 0.942 53 T HN 0.264 nan 8.240 nan 0.000 0.439 54 W N 2.155 123.234 121.300 -0.368 0.000 2.578 54 W HA 0.534 4.968 4.660 -0.377 0.000 0.346 54 W C 0.444 176.497 176.519 -0.777 0.000 1.075 54 W CA -0.688 56.410 57.345 -0.412 0.000 1.233 54 W CB 0.872 30.281 29.460 -0.084 0.000 1.358 54 W HN 0.547 nan 8.180 nan 0.000 0.574 55 H N 1.353 120.328 119.070 -0.158 0.000 2.667 55 H HA 0.432 4.761 4.556 -0.379 0.000 0.353 55 H C -1.051 174.217 175.328 -0.100 0.000 1.072 55 H CA -0.842 55.050 56.048 -0.260 0.000 1.214 55 H CB 1.900 31.283 29.762 -0.631 0.000 1.600 55 H HN 0.369 nan 8.280 nan 0.000 0.527 56 C N 5.729 125.075 119.300 0.077 0.000 2.441 56 C HA 0.544 4.775 4.460 -0.381 0.000 0.318 56 C C -0.779 174.207 174.990 -0.007 0.000 1.222 56 C CA -0.504 58.542 59.018 0.046 0.000 1.474 56 C CB -0.360 27.376 27.740 -0.006 0.000 2.125 56 C HN 0.627 nan 8.230 nan 0.000 0.479 57 I N 6.652 127.180 120.570 -0.070 0.000 2.406 57 I HA 0.556 4.497 4.170 -0.381 0.000 0.290 57 I C -0.340 175.600 176.117 -0.295 0.000 0.999 57 I CA -0.524 60.610 61.300 -0.278 0.000 1.124 57 I CB 1.374 39.042 38.000 -0.553 0.000 1.289 57 I HN 0.302 nan 8.210 nan 0.000 0.441 58 V N 4.473 124.236 119.914 -0.252 0.000 2.531 58 V HA 0.971 4.863 4.120 -0.381 0.000 0.301 58 V C 0.215 176.280 176.094 -0.048 0.000 1.034 58 V CA -0.322 61.903 62.300 -0.124 0.000 0.865 58 V CB 1.876 33.650 31.823 -0.083 0.000 0.995 58 V HN 1.060 nan 8.190 nan 0.000 0.424 59 G N 3.542 112.426 108.800 0.139 0.000 2.411 59 G HA2 0.352 4.083 3.960 -0.381 0.000 0.295 59 G HA3 0.352 4.083 3.960 -0.381 0.000 0.295 59 G C -0.364 174.659 174.900 0.205 0.000 1.542 59 G CA -0.809 44.409 45.100 0.196 0.000 0.814 59 G HN 0.506 nan 8.290 nan 0.000 0.557 60 R N -0.298 120.276 120.500 0.123 0.000 2.240 60 R HA 0.154 4.265 4.340 -0.381 0.000 0.203 60 R C -0.048 176.297 176.300 0.075 0.000 1.011 60 R CA 0.458 56.605 56.100 0.078 0.000 1.007 60 R CB 0.192 30.532 30.300 0.066 0.000 0.911 60 R HN 0.361 nan 8.270 nan 0.000 0.468 61 N N 0.498 119.272 118.700 0.122 0.000 2.621 61 N HA 0.169 4.681 4.740 -0.381 0.000 0.271 61 N C -1.590 174.031 175.510 0.185 0.000 1.181 61 N CA -0.262 52.840 53.050 0.087 0.000 0.805 61 N CB 1.526 40.059 38.487 0.077 0.000 1.351 61 N HN -0.026 nan 8.380 nan 0.000 0.539 62 F N -1.024 118.956 119.950 0.049 0.000 2.693 62 F HA 0.838 5.128 4.527 -0.395 0.000 0.309 62 F C -0.476 175.347 175.800 0.039 0.000 1.129 62 F CA -0.965 57.055 58.000 0.034 0.000 0.948 62 F CB 1.025 40.036 39.000 0.017 0.000 1.315 62 F HN 0.139 nan 8.300 nan 0.000 0.447 63 G N 0.235 109.154 108.800 0.198 0.000 2.569 63 G HA2 0.717 4.448 3.960 -0.381 0.000 0.300 63 G HA3 0.717 4.448 3.960 -0.381 0.000 0.300 63 G C -1.693 173.352 174.900 0.243 0.000 1.269 63 G CA -0.646 44.513 45.100 0.098 0.000 0.959 63 G HN 1.360 nan 8.290 nan 0.000 0.478 64 S N -1.325 114.458 115.700 0.139 0.000 2.579 64 S HA 0.712 4.954 4.470 -0.381 0.000 0.272 64 S C -1.836 172.833 174.600 0.115 0.000 1.141 64 S CA -0.835 57.442 58.200 0.127 0.000 0.843 64 S CB 2.130 65.396 63.200 0.110 0.000 1.122 64 S HN 0.982 nan 8.310 nan 0.000 0.468 65 Y N 1.168 121.441 120.300 -0.045 0.000 2.317 65 Y HA 0.532 4.985 4.550 -0.162 0.000 0.329 65 Y C -0.898 174.947 175.900 -0.092 0.000 1.101 65 Y CA -0.525 57.535 58.100 -0.067 0.000 1.228 65 Y CB 1.339 39.772 38.460 -0.045 0.000 1.123 65 Y HN 1.023 nan 8.280 nan 0.000 0.457 66 V N 1.115 120.807 119.914 -0.371 0.000 3.040 66 V HA 0.774 4.665 4.120 -0.381 0.000 0.312 66 V C -0.807 175.082 176.094 -0.343 0.000 1.115 66 V CA -0.726 61.377 62.300 -0.329 0.000 0.998 66 V CB 2.119 33.525 31.823 -0.696 0.000 1.042 66 V HN 0.552 nan 8.190 nan 0.000 0.433 67 T N 4.418 118.877 114.554 -0.157 0.000 2.788 67 T HA 0.537 4.658 4.350 -0.381 0.000 0.296 67 T C -0.441 174.270 174.700 0.019 0.000 1.009 67 T CA -0.204 61.819 62.100 -0.127 0.000 0.949 67 T CB -0.329 68.493 68.868 -0.076 0.000 0.946 67 T HN 1.071 nan 8.240 nan 0.000 0.453 68 H N 1.513 120.565 119.070 -0.030 0.000 2.567 68 H HA 0.512 4.772 4.556 -0.493 0.000 0.345 68 H C -0.394 174.987 175.328 0.090 0.000 1.169 68 H CA -0.879 55.267 56.048 0.164 0.000 1.227 68 H CB 1.358 31.260 29.762 0.235 0.000 1.607 68 H HN 0.497 nan 8.280 nan 0.000 0.534 69 E N 1.295 121.613 120.200 0.196 0.000 2.338 69 E HA 0.027 4.148 4.350 -0.381 0.000 0.272 69 E C -0.325 176.426 176.600 0.252 0.000 1.029 69 E CA -0.435 56.017 56.400 0.087 0.000 0.872 69 E CB 0.846 30.533 29.700 -0.022 0.000 1.015 69 E HN 0.639 nan 8.360 nan 0.000 0.417 70 T N 3.826 118.470 114.554 0.150 0.000 2.905 70 T HA -0.076 4.046 4.350 -0.381 0.000 0.299 70 T C 0.338 175.242 174.700 0.340 0.000 1.024 70 T CA 0.317 62.543 62.100 0.211 0.000 1.151 70 T CB 0.039 68.968 68.868 0.103 0.000 0.987 70 T HN 0.647 nan 8.240 nan 0.000 0.535 71 R N 2.408 123.073 120.500 0.275 0.000 3.919 71 R HA -0.141 3.970 4.340 -0.381 0.000 0.412 71 R C -0.594 175.668 176.300 -0.063 0.000 1.102 71 R CA 1.280 57.444 56.100 0.107 0.000 1.082 71 R CB -2.746 27.581 30.300 0.045 0.000 1.671 71 R HN 0.899 nan 8.270 nan 0.000 0.540 72 H N -1.359 117.857 119.070 0.243 0.000 2.535 72 H HA 0.514 4.835 4.556 -0.391 0.000 0.232 72 H C -1.185 174.372 175.328 0.382 0.000 1.405 72 H CA -0.235 55.957 56.048 0.241 0.000 1.224 72 H CB 0.375 30.103 29.762 -0.056 0.000 1.763 72 H HN 0.134 nan 8.280 nan 0.000 0.529 73 F N 1.394 121.464 119.950 0.199 0.000 2.604 73 F HA 0.552 4.976 4.527 -0.172 0.000 0.316 73 F C -2.197 173.663 175.800 0.100 0.000 1.136 73 F CA -0.947 57.111 58.000 0.096 0.000 0.989 73 F CB 1.252 39.967 39.000 -0.475 0.000 1.258 73 F HN 0.156 nan 8.300 nan 0.000 0.451 74 I N 6.006 126.304 120.570 -0.453 0.000 2.827 74 I HA 0.470 4.412 4.170 -0.381 0.000 0.298 74 I C -2.398 173.519 176.117 -0.334 0.000 1.235 74 I CA -0.823 60.335 61.300 -0.236 0.000 1.021 74 I CB 2.275 40.309 38.000 0.057 0.000 1.259 74 I HN 0.689 nan 8.210 nan 0.000 0.427 75 Y N 8.395 128.575 120.300 -0.201 0.000 2.331 75 Y HA 0.659 4.992 4.550 -0.363 0.000 0.326 75 Y C -1.777 174.215 175.900 0.153 0.000 1.020 75 Y CA -1.309 56.721 58.100 -0.115 0.000 1.136 75 Y CB 1.233 39.636 38.460 -0.095 0.000 1.157 75 Y HN 0.451 nan 8.280 nan 0.000 0.444 76 F N 3.368 123.061 119.950 -0.428 0.000 2.686 76 F HA 0.707 5.001 4.527 -0.388 0.000 0.311 76 F C -2.500 173.107 175.800 -0.322 0.000 1.128 76 F CA -1.762 56.064 58.000 -0.289 0.000 0.946 76 F CB 1.085 40.011 39.000 -0.124 0.000 1.336 76 F HN 0.215 nan 8.300 nan 0.000 0.457 77 Y N 1.782 122.025 120.300 -0.096 0.000 2.361 77 Y HA 0.664 4.983 4.550 -0.385 0.000 0.332 77 Y C -0.759 175.191 175.900 0.084 0.000 1.101 77 Y CA -1.032 57.004 58.100 -0.107 0.000 1.137 77 Y CB 1.763 40.160 38.460 -0.105 0.000 1.207 77 Y HN 0.506 nan 8.280 nan 0.000 0.463 78 L N 3.423 124.716 121.223 0.117 0.000 2.313 78 L HA 0.501 4.613 4.340 -0.381 0.000 0.273 78 L C 0.758 177.695 176.870 0.112 0.000 1.028 78 L CA 0.177 55.102 54.840 0.142 0.000 0.871 78 L CB 0.290 42.420 42.059 0.119 0.000 1.242 78 L HN 0.938 nan 8.230 nan 0.000 0.434 79 G N 3.069 111.941 108.800 0.121 0.000 2.602 79 G HA2 -0.326 3.405 3.960 -0.381 0.000 0.310 79 G HA3 -0.326 3.405 3.960 -0.381 0.000 0.310 79 G C 0.614 175.617 174.900 0.171 0.000 1.183 79 G CA 0.302 45.463 45.100 0.101 0.000 0.979 79 G HN 0.446 nan 8.290 nan 0.000 0.545 80 Q N -0.074 119.815 119.800 0.149 0.000 2.247 80 Q HA 0.381 4.492 4.340 -0.381 0.000 0.211 80 Q C 0.683 176.780 176.000 0.162 0.000 0.861 80 Q CA 0.312 56.236 55.803 0.201 0.000 0.949 80 Q CB 1.309 30.110 28.738 0.104 0.000 1.115 80 Q HN 0.447 nan 8.270 nan 0.000 0.507 81 V N 1.758 121.699 119.914 0.045 0.000 2.406 81 V HA 0.495 4.386 4.120 -0.381 0.000 0.272 81 V C 0.186 176.043 176.094 -0.395 0.000 1.043 81 V CA -0.713 61.529 62.300 -0.098 0.000 0.915 81 V CB 1.018 32.805 31.823 -0.059 0.000 0.988 81 V HN 0.151 nan 8.190 nan 0.000 0.466 82 A N 7.023 129.491 122.820 -0.586 0.000 2.316 82 A HA 0.808 4.899 4.320 -0.381 0.000 0.284 82 A C -0.446 176.910 177.584 -0.381 0.000 1.115 82 A CA -0.452 51.054 52.037 -0.886 0.000 0.812 82 A CB 0.421 18.834 19.000 -0.979 0.000 1.064 82 A HN 0.654 nan 8.150 nan 0.000 0.489 83 I N 2.434 122.623 120.570 -0.636 0.000 2.436 83 I HA 0.343 4.284 4.170 -0.381 0.000 0.289 83 I C -0.932 175.023 176.117 -0.271 0.000 1.010 83 I CA -0.480 60.491 61.300 -0.548 0.000 1.098 83 I CB 1.150 38.494 38.000 -1.093 0.000 1.266 83 I HN 0.564 nan 8.210 nan 0.000 0.434 84 L N 7.899 129.122 121.223 0.002 0.000 2.298 84 L HA 0.659 4.770 4.340 -0.381 0.000 0.284 84 L C -1.482 175.435 176.870 0.079 0.000 1.013 84 L CA -0.422 54.466 54.840 0.079 0.000 0.824 84 L CB 1.514 43.670 42.059 0.163 0.000 1.221 84 L HN 0.513 nan 8.230 nan 0.000 0.418 85 L N 7.151 128.415 121.223 0.068 0.000 2.376 85 L HA 0.801 4.912 4.340 -0.381 0.000 0.275 85 L C -1.351 175.776 176.870 0.429 0.000 0.987 85 L CA -0.314 54.635 54.840 0.182 0.000 0.828 85 L CB 1.339 43.367 42.059 -0.052 0.000 1.249 85 L HN 0.603 nan 8.230 nan 0.000 0.409 86 F N 2.095 122.260 119.950 0.358 0.000 2.668 86 F HA 0.684 5.022 4.527 -0.316 0.000 0.309 86 F C -1.278 174.646 175.800 0.207 0.000 1.117 86 F CA -1.173 57.044 58.000 0.362 0.000 0.951 86 F CB 1.272 40.495 39.000 0.371 0.000 1.323 86 F HN 0.280 nan 8.300 nan 0.000 0.451 87 K N 1.376 121.693 120.400 -0.139 0.000 2.138 87 K HA 0.528 4.619 4.320 -0.381 0.000 0.263 87 K C -0.369 176.281 176.600 0.084 0.000 0.965 87 K CA -0.978 55.092 56.287 -0.361 0.000 0.868 87 K CB 1.923 33.980 32.500 -0.738 0.000 1.083 87 K HN 0.793 nan 8.250 nan 0.000 0.443 88 S N 1.001 116.747 115.700 0.077 0.000 2.580 88 S HA 0.303 4.544 4.470 -0.381 0.000 0.274 88 S C 0.413 175.067 174.600 0.090 0.000 1.329 88 S CA -0.580 57.737 58.200 0.196 0.000 1.036 88 S CB 0.638 63.899 63.200 0.102 0.000 0.919 88 S HN 0.682 nan 8.310 nan 0.000 0.515 89 G N 0.000 108.848 108.800 0.079 0.000 5.446 89 G HA2 0.000 3.731 3.960 -0.381 0.000 0.244 89 G HA3 0.000 3.731 3.960 -0.381 0.000 0.244 89 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925