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 1bgy_1_S DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPAAYEND R 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.938 174.900 0.063 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 R N 1.079 121.663 120.500 0.140 0.000 2.255 2 R HA 0.452 4.792 4.340 -0.000 0.000 0.326 2 R C 0.637 177.047 176.300 0.182 0.000 0.986 2 R CA -0.597 55.627 56.100 0.207 0.000 0.847 2 R CB 1.260 31.744 30.300 0.307 0.000 1.111 2 R HN -0.037 nan 8.270 nan 0.000 0.452 3 Q N 1.697 121.544 119.800 0.078 0.000 2.408 3 Q HA 0.036 4.376 4.340 -0.000 0.000 0.205 3 Q C 0.633 176.540 176.000 -0.154 0.000 0.919 3 Q CA 0.908 56.689 55.803 -0.036 0.000 0.932 3 Q CB 0.324 29.010 28.738 -0.087 0.000 1.058 3 Q HN 0.580 nan 8.270 nan 0.000 0.517 4 F N -0.506 119.426 119.950 -0.029 0.000 2.559 4 F HA 0.246 4.773 4.527 0.000 0.000 0.286 4 F C 2.035 177.759 175.800 -0.127 0.000 1.108 4 F CA 0.685 58.647 58.000 -0.063 0.000 1.436 4 F CB 0.250 39.217 39.000 -0.055 0.000 1.130 4 F HN 0.072 nan 8.300 nan 0.000 0.584 5 G N -2.182 106.568 108.800 -0.083 0.000 2.985 5 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.209 5 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.209 5 G C 0.875 175.496 174.900 -0.465 0.000 1.165 5 G CA 0.305 45.208 45.100 -0.328 0.000 0.776 5 G HN 0.330 nan 8.290 nan 0.000 0.541 6 H N -0.478 118.606 119.070 0.024 0.000 2.923 6 H HA 0.285 4.841 4.556 -0.000 0.000 0.268 6 H C 1.958 177.270 175.328 -0.027 0.000 1.148 6 H CA -0.373 55.672 56.048 -0.003 0.000 1.146 6 H CB 0.411 30.170 29.762 -0.006 0.000 1.607 6 H HN 0.234 nan 8.280 nan 0.000 0.566 7 L N 0.497 121.734 121.223 0.023 0.000 1.973 7 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 7 L C 0.721 177.591 176.870 -0.000 0.000 1.073 7 L CA 1.575 56.403 54.840 -0.020 0.000 0.746 7 L CB -0.249 41.753 42.059 -0.095 0.000 0.891 7 L HN 0.158 nan 8.230 nan 0.000 0.433 8 T N -2.834 111.721 114.554 0.002 0.000 2.739 8 T HA 0.372 4.722 4.350 -0.000 0.000 0.303 8 T C -1.040 173.661 174.700 0.002 0.000 1.389 8 T CA -0.957 61.145 62.100 0.002 0.000 1.001 8 T CB 2.002 70.865 68.868 -0.008 0.000 1.436 8 T HN 0.173 nan 8.240 nan 0.000 0.500 9 R N 0.245 120.743 120.500 -0.003 0.000 2.294 9 R HA 0.760 5.100 4.340 -0.000 0.000 0.319 9 R C -1.798 174.487 176.300 -0.026 0.000 0.984 9 R CA -0.596 55.496 56.100 -0.014 0.000 0.861 9 R CB 1.044 31.336 30.300 -0.013 0.000 1.104 9 R HN 0.442 nan 8.270 nan 0.000 0.451 10 V N 5.379 125.268 119.914 -0.041 0.000 2.525 10 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 10 V C -0.442 175.586 176.094 -0.109 0.000 1.034 10 V CA -0.739 61.530 62.300 -0.052 0.000 0.863 10 V CB 1.852 33.657 31.823 -0.030 0.000 0.999 10 V HN 0.840 nan 8.190 nan 0.000 0.423 11 R N 3.061 123.463 120.500 -0.165 0.000 2.778 11 R HA 0.615 4.955 4.340 -0.000 0.000 0.277 11 R C -0.287 175.810 176.300 -0.337 0.000 0.977 11 R CA -0.839 55.017 56.100 -0.408 0.000 0.950 11 R CB 1.081 30.973 30.300 -0.681 0.000 1.165 11 R HN 0.866 nan 8.270 nan 0.000 0.474 12 H N -1.440 117.631 119.070 0.001 0.000 2.839 12 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 12 H C -1.041 174.290 175.328 0.004 0.000 1.224 12 H CA 0.281 56.331 56.048 0.003 0.000 1.144 12 H CB -1.782 27.984 29.762 0.007 0.000 1.372 12 H HN 0.115 nan 8.280 nan 0.000 0.408 13 V N 1.939 121.882 119.914 0.049 0.000 2.444 13 V HA 0.402 4.522 4.120 -0.000 0.000 0.294 13 V C 0.883 176.983 176.094 0.010 0.000 1.022 13 V CA -0.597 61.727 62.300 0.041 0.000 0.850 13 V CB 2.439 34.275 31.823 0.023 0.000 0.992 13 V HN 0.196 nan 8.190 nan 0.000 0.426 14 I N 3.539 124.120 120.570 0.018 0.000 2.392 14 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 14 I C 0.180 176.255 176.117 -0.070 0.000 0.985 14 I CA -0.159 61.102 61.300 -0.065 0.000 1.221 14 I CB 2.005 39.971 38.000 -0.056 0.000 1.366 14 I HN 0.471 nan 8.210 nan 0.000 0.467 15 T N 5.077 119.524 114.554 -0.179 0.000 2.807 15 T HA 0.519 4.869 4.350 -0.000 0.000 0.279 15 T C -1.090 173.481 174.700 -0.216 0.000 0.993 15 T CA -0.373 61.670 62.100 -0.095 0.000 0.970 15 T CB 0.714 69.552 68.868 -0.049 0.000 0.950 15 T HN 0.175 nan 8.240 nan 0.000 0.441 16 Y N 1.858 122.163 120.300 0.007 0.000 2.341 16 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 16 Y C 0.632 176.535 175.900 0.004 0.000 0.965 16 Y CA -0.748 57.356 58.100 0.006 0.000 1.108 16 Y CB 1.760 40.224 38.460 0.007 0.000 1.180 16 Y HN 0.648 nan 8.280 nan 0.000 0.458 17 S N 4.035 119.809 115.700 0.122 0.000 2.632 17 S HA 0.824 5.294 4.470 -0.000 0.000 0.289 17 S C -1.673 172.967 174.600 0.065 0.000 1.115 17 S CA -0.771 57.473 58.200 0.074 0.000 0.889 17 S CB 1.580 64.802 63.200 0.036 0.000 1.116 17 S HN 0.652 nan 8.310 nan 0.000 0.486 18 L N 1.813 123.065 121.223 0.047 0.000 2.323 18 L HA 0.606 4.946 4.340 -0.000 0.000 0.265 18 L C 0.357 177.250 176.870 0.038 0.000 1.012 18 L CA -0.833 54.033 54.840 0.044 0.000 0.820 18 L CB 2.381 44.462 42.059 0.036 0.000 1.334 18 L HN 1.000 nan 8.230 nan 0.000 0.427 19 S N 2.079 117.812 115.700 0.055 0.000 2.580 19 S HA 0.257 4.727 4.470 -0.000 0.000 0.274 19 S C -1.741 172.899 174.600 0.066 0.000 1.329 19 S CA -0.992 57.257 58.200 0.082 0.000 1.036 19 S CB 1.211 64.492 63.200 0.134 0.000 0.919 19 S HN 0.417 nan 8.310 nan 0.000 0.515 20 P HA -0.102 nan 4.420 nan 0.000 0.215 20 P C 0.971 178.158 177.300 -0.189 0.000 1.157 20 P CA 1.512 64.546 63.100 -0.111 0.000 0.874 20 P CB -0.167 31.401 31.700 -0.220 0.000 0.790 21 F N -0.016 119.930 119.950 -0.008 0.000 2.546 21 F HA -0.071 4.456 4.527 0.000 0.000 0.298 21 F C 2.210 178.009 175.800 -0.000 0.000 1.120 21 F CA 0.991 58.989 58.000 -0.003 0.000 1.456 21 F CB -0.486 38.513 39.000 -0.002 0.000 1.088 21 F HN -0.034 nan 8.300 nan 0.000 0.572 22 E N -0.170 120.116 120.200 0.142 0.000 2.340 22 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 22 E C 0.530 177.153 176.600 0.038 0.000 0.996 22 E CA 0.349 56.802 56.400 0.087 0.000 0.869 22 E CB 0.115 29.859 29.700 0.073 0.000 0.835 22 E HN 0.501 nan 8.360 nan 0.000 0.493 23 Q N 0.223 120.026 119.800 0.005 0.000 2.576 23 Q HA 0.505 4.845 4.340 -0.000 0.000 0.249 23 Q C -0.261 175.714 176.000 -0.042 0.000 1.041 23 Q CA -0.780 55.013 55.803 -0.018 0.000 0.928 23 Q CB 1.148 29.870 28.738 -0.026 0.000 1.302 23 Q HN -0.096 nan 8.270 nan 0.000 0.504 24 R N -0.439 120.034 120.500 -0.045 0.000 2.540 24 R HA 0.673 5.013 4.340 -0.000 0.000 0.287 24 R C -0.078 176.172 176.300 -0.083 0.000 0.980 24 R CA -0.334 55.740 56.100 -0.042 0.000 0.966 24 R CB 0.857 31.143 30.300 -0.024 0.000 1.106 24 R HN 0.725 nan 8.270 nan 0.000 0.480 25 A N 1.772 124.531 122.820 -0.101 0.000 2.147 25 A HA 0.192 4.512 4.320 -0.000 0.000 0.211 25 A C 0.059 177.359 177.584 -0.473 0.000 1.160 25 A CA 0.370 52.229 52.037 -0.297 0.000 0.781 25 A CB 0.134 18.920 19.000 -0.358 0.000 0.842 25 A HN 0.568 nan 8.150 nan 0.000 0.475 26 F N 0.632 120.543 119.950 -0.065 0.000 2.449 26 F HA 0.345 4.872 4.527 -0.000 0.000 0.344 26 F C -2.515 173.258 175.800 -0.045 0.000 1.180 26 F CA -2.425 55.548 58.000 -0.044 0.000 1.209 26 F CB 0.992 39.940 39.000 -0.086 0.000 1.440 26 F HN -0.024 nan 8.300 nan 0.000 0.526 27 P HA 0.071 nan 4.420 nan 0.000 0.266 27 P C -0.495 176.808 177.300 0.005 0.000 1.419 27 P CA 0.036 63.084 63.100 -0.087 0.000 1.112 27 P CB -0.216 31.447 31.700 -0.062 0.000 1.438 28 H N 0.647 119.821 119.070 0.174 0.000 2.394 28 H HA -0.241 4.315 4.556 -0.000 0.000 0.322 28 H C 0.715 176.147 175.328 0.174 0.000 1.012 28 H CA 0.447 56.602 56.048 0.178 0.000 1.084 28 H CB -1.925 27.903 29.762 0.110 0.000 1.597 28 H HN 0.526 nan 8.280 nan 0.000 0.375 29 Y N 0.215 120.602 120.300 0.146 0.000 2.163 29 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 29 Y C 1.887 177.762 175.900 -0.042 0.000 1.136 29 Y CA 1.787 59.885 58.100 -0.003 0.000 1.147 29 Y CB -0.297 38.096 38.460 -0.112 0.000 0.987 29 Y HN 0.232 nan 8.280 nan 0.000 0.509 30 F N -0.190 119.905 119.950 0.243 0.000 2.069 30 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 30 F C 3.006 178.823 175.800 0.029 0.000 1.113 30 F CA 1.805 59.880 58.000 0.125 0.000 1.214 30 F CB -1.366 37.705 39.000 0.119 0.000 0.978 30 F HN 0.158 nan 8.300 nan 0.000 0.474 31 S N 0.181 116.033 115.700 0.253 0.000 2.353 31 S HA -0.292 4.178 4.470 -0.000 0.000 0.222 31 S C 2.150 176.775 174.600 0.042 0.000 1.035 31 S CA 1.748 60.021 58.200 0.122 0.000 1.025 31 S CB -0.553 62.710 63.200 0.106 0.000 0.902 31 S HN 0.418 nan 8.310 nan 0.000 0.440 32 K N 0.524 120.932 120.400 0.012 0.000 2.057 32 K HA 0.010 4.329 4.320 -0.000 0.000 0.206 32 K C 2.322 178.844 176.600 -0.131 0.000 1.050 32 K CA 1.120 57.374 56.287 -0.054 0.000 0.935 32 K CB -0.914 31.550 32.500 -0.060 0.000 0.715 32 K HN 0.523 nan 8.250 nan 0.000 0.439 33 G N 1.508 110.162 108.800 -0.244 0.000 2.433 33 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 33 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 33 G C 1.477 176.301 174.900 -0.126 0.000 1.186 33 G CA 1.095 46.014 45.100 -0.302 0.000 0.779 33 G HN 0.223 nan 8.290 nan 0.000 0.543 34 I N 1.675 122.212 120.570 -0.055 0.000 2.069 34 I HA -0.142 4.028 4.170 -0.000 0.000 0.237 34 I C -0.067 176.037 176.117 -0.021 0.000 1.053 34 I CA 1.349 62.643 61.300 -0.011 0.000 1.311 34 I CB -1.182 36.838 38.000 0.032 0.000 1.030 34 I HN 0.142 nan 8.210 nan 0.000 0.398 35 P HA -0.161 nan 4.420 nan 0.000 0.214 35 P C 1.337 178.619 177.300 -0.031 0.000 1.163 35 P CA 1.622 64.709 63.100 -0.021 0.000 0.889 35 P CB -0.119 31.572 31.700 -0.015 0.000 0.790 36 N N -0.738 117.933 118.700 -0.048 0.000 2.135 36 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 36 N C 1.727 177.206 175.510 -0.052 0.000 1.027 36 N CA 0.973 53.992 53.050 -0.052 0.000 0.849 36 N CB -0.772 37.673 38.487 -0.069 0.000 1.002 36 N HN -0.127 nan 8.380 nan 0.000 0.425 37 V N 2.146 122.021 119.914 -0.066 0.000 2.332 37 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 37 V C 2.542 178.616 176.094 -0.034 0.000 1.055 37 V CA 1.148 63.417 62.300 -0.052 0.000 1.038 37 V CB -0.463 31.328 31.823 -0.054 0.000 0.651 37 V HN 0.293 nan 8.190 nan 0.000 0.450 38 L N 0.328 121.534 121.223 -0.028 0.000 2.017 38 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 38 L C 2.875 179.733 176.870 -0.019 0.000 1.073 38 L CA 2.271 57.099 54.840 -0.020 0.000 0.745 38 L CB -0.799 41.251 42.059 -0.014 0.000 0.894 38 L HN 0.436 nan 8.230 nan 0.000 0.432 39 R N 1.581 122.069 120.500 -0.021 0.000 2.115 39 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 39 R C 2.136 178.426 176.300 -0.017 0.000 1.111 39 R CA 1.646 57.736 56.100 -0.017 0.000 0.976 39 R CB -0.259 30.031 30.300 -0.017 0.000 0.870 39 R HN 0.479 nan 8.270 nan 0.000 0.445 40 R N 0.518 121.005 120.500 -0.022 0.000 2.156 40 R HA 0.109 4.449 4.340 -0.000 0.000 0.207 40 R C 2.152 178.440 176.300 -0.021 0.000 1.040 40 R CA 1.078 57.166 56.100 -0.020 0.000 1.013 40 R CB -0.691 29.595 30.300 -0.023 0.000 0.931 40 R HN 0.238 nan 8.270 nan 0.000 0.465 41 T N 1.151 115.691 114.554 -0.024 0.000 2.720 41 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 41 T C 1.978 176.665 174.700 -0.021 0.000 1.037 41 T CA 1.392 63.476 62.100 -0.026 0.000 1.144 41 T CB -0.380 68.472 68.868 -0.027 0.000 0.864 41 T HN 0.343 nan 8.240 nan 0.000 0.444 42 R N 2.198 122.688 120.500 -0.017 0.000 2.237 42 R HA 0.231 4.571 4.340 -0.000 0.000 0.219 42 R C 2.123 178.418 176.300 -0.009 0.000 1.080 42 R CA 1.203 57.296 56.100 -0.012 0.000 0.995 42 R CB -0.532 29.762 30.300 -0.010 0.000 0.875 42 R HN 0.467 nan 8.270 nan 0.000 0.462 43 A N -0.008 122.805 122.820 -0.010 0.000 2.238 43 A HA 0.141 4.461 4.320 -0.000 0.000 0.210 43 A C 1.838 179.418 177.584 -0.006 0.000 1.179 43 A CA 0.163 52.196 52.037 -0.007 0.000 0.827 43 A CB -0.080 18.916 19.000 -0.007 0.000 0.856 43 A HN 0.505 nan 8.150 nan 0.000 0.488 44 C N -1.686 117.608 119.300 -0.011 0.000 2.611 44 C HA 0.151 4.611 4.460 -0.000 0.000 0.283 44 C C 2.197 177.182 174.990 -0.009 0.000 1.340 44 C CA 0.379 59.390 59.018 -0.012 0.000 1.716 44 C CB -1.192 26.535 27.740 -0.023 0.000 2.134 44 C HN 0.553 nan 8.230 nan 0.000 0.526 45 I N 1.355 121.916 120.570 -0.015 0.000 2.141 45 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 45 I C 2.363 178.482 176.117 0.004 0.000 1.035 45 I CA 1.704 62.995 61.300 -0.013 0.000 1.302 45 I CB -0.465 37.526 38.000 -0.016 0.000 1.006 45 I HN 0.261 nan 8.210 nan 0.000 0.413 46 L N -0.446 120.782 121.223 0.008 0.000 2.083 46 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 46 L C 2.635 179.521 176.870 0.026 0.000 1.083 46 L CA 1.827 56.677 54.840 0.017 0.000 0.752 46 L CB -0.778 41.288 42.059 0.012 0.000 0.899 46 L HN 0.311 nan 8.230 nan 0.000 0.433 47 R N -1.761 118.753 120.500 0.023 0.000 2.093 47 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 47 R C 2.052 178.383 176.300 0.052 0.000 1.101 47 R CA 0.877 56.996 56.100 0.032 0.000 0.979 47 R CB 0.145 30.458 30.300 0.022 0.000 0.877 47 R HN 0.208 nan 8.270 nan 0.000 0.441 48 V N -0.218 119.724 119.914 0.046 0.000 2.398 48 V HA 0.048 4.167 4.120 -0.000 0.000 0.236 48 V C 2.189 178.358 176.094 0.126 0.000 1.054 48 V CA 1.333 63.675 62.300 0.070 0.000 1.060 48 V CB -0.791 31.025 31.823 -0.011 0.000 0.707 48 V HN 0.319 nan 8.190 nan 0.000 0.480 49 A N 1.356 124.210 122.820 0.056 0.000 1.894 49 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 49 A C 0.497 178.196 177.584 0.191 0.000 1.237 49 A CA 2.831 54.918 52.037 0.083 0.000 0.660 49 A CB -2.356 16.659 19.000 0.025 0.000 0.835 49 A HN 0.522 nan 8.150 nan 0.000 0.461 50 P HA -0.224 nan 4.420 nan 0.000 0.212 50 P C -1.277 176.123 177.300 0.165 0.000 1.128 50 P CA 2.806 65.985 63.100 0.130 0.000 0.961 50 P CB -1.477 30.277 31.700 0.090 0.000 0.782 51 P HA -0.191 nan 4.420 nan 0.000 0.216 51 P C 1.537 178.875 177.300 0.064 0.000 1.154 51 P CA 1.549 64.689 63.100 0.067 0.000 0.865 51 P CB -0.720 30.968 31.700 -0.020 0.000 0.789 52 F N -1.057 118.952 119.950 0.097 0.000 2.134 52 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 52 F C 2.465 178.403 175.800 0.229 0.000 1.097 52 F CA 1.010 59.105 58.000 0.159 0.000 1.264 52 F CB -1.647 37.407 39.000 0.091 0.000 1.001 52 F HN -0.266 nan 8.300 nan 0.000 0.479 53 V N 0.264 120.373 119.914 0.324 0.000 2.252 53 V HA -0.384 3.736 4.120 -0.000 0.000 0.249 53 V C 2.631 178.884 176.094 0.264 0.000 1.056 53 V CA 1.896 64.335 62.300 0.232 0.000 1.022 53 V CB -1.436 30.473 31.823 0.144 0.000 0.641 53 V HN 0.392 nan 8.190 nan 0.000 0.445 54 A N -0.028 122.917 122.820 0.208 0.000 1.870 54 A HA -0.349 3.971 4.320 -0.000 0.000 0.219 54 A C 2.112 179.824 177.584 0.213 0.000 1.224 54 A CA 2.604 54.744 52.037 0.172 0.000 0.650 54 A CB -1.056 18.019 19.000 0.125 0.000 0.836 54 A HN 0.575 nan 8.150 nan 0.000 0.454 55 F N -0.529 119.466 119.950 0.074 0.000 2.063 55 F HA -0.329 4.198 4.527 -0.000 0.000 0.298 55 F C 2.154 178.056 175.800 0.170 0.000 1.105 55 F CA 2.331 60.374 58.000 0.073 0.000 1.215 55 F CB -1.078 37.909 39.000 -0.021 0.000 0.972 55 F HN 0.427 nan 8.300 nan 0.000 0.483 56 Y N 0.815 121.072 120.300 -0.071 0.000 2.081 56 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 56 Y C 2.160 178.048 175.900 -0.019 0.000 1.163 56 Y CA 2.467 60.495 58.100 -0.119 0.000 1.135 56 Y CB -0.700 37.787 38.460 0.045 0.000 0.970 56 Y HN 0.191 nan 8.280 nan 0.000 0.498 57 L N -0.809 120.487 121.223 0.121 0.000 1.971 57 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 57 L C 2.379 179.252 176.870 0.005 0.000 1.072 57 L CA 1.743 56.606 54.840 0.038 0.000 0.758 57 L CB -1.394 40.735 42.059 0.117 0.000 0.889 57 L HN 0.187 nan 8.230 nan 0.000 0.433 58 V N -0.865 119.075 119.914 0.043 0.000 2.250 58 V HA -0.382 3.738 4.120 -0.000 0.000 0.250 58 V C 2.295 178.405 176.094 0.027 0.000 1.060 58 V CA 2.307 64.668 62.300 0.101 0.000 1.030 58 V CB -1.121 30.774 31.823 0.120 0.000 0.643 58 V HN 0.334 nan 8.190 nan 0.000 0.445 59 Y N 1.657 121.753 120.300 -0.341 0.000 2.014 59 Y HA -0.327 4.223 4.550 -0.000 0.000 0.272 59 Y C 2.799 178.517 175.900 -0.303 0.000 1.164 59 Y CA 2.457 60.305 58.100 -0.421 0.000 1.114 59 Y CB -1.062 36.974 38.460 -0.707 0.000 0.961 59 Y HN 0.208 nan 8.280 nan 0.000 0.489 60 T N 0.170 114.519 114.554 -0.341 0.000 2.570 60 T HA -0.330 4.020 4.350 -0.000 0.000 0.266 60 T C 1.329 175.915 174.700 -0.189 0.000 1.071 60 T CA 2.130 64.019 62.100 -0.352 0.000 1.172 60 T CB -1.106 67.527 68.868 -0.393 0.000 0.864 60 T HN 0.712 nan 8.240 nan 0.000 0.421 61 W N 1.767 122.941 121.300 -0.210 0.000 2.315 61 W HA -0.108 4.552 4.660 -0.000 0.000 0.323 61 W C 2.525 178.964 176.519 -0.134 0.000 1.233 61 W CA 1.497 58.762 57.345 -0.134 0.000 1.267 61 W CB -1.162 28.245 29.460 -0.087 0.000 1.160 61 W HN 0.302 nan 8.180 nan 0.000 0.474 62 G N -0.436 108.219 108.800 -0.241 0.000 2.597 62 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.222 62 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.222 62 G C 1.392 176.002 174.900 -0.483 0.000 1.135 62 G CA 2.116 46.937 45.100 -0.466 0.000 0.759 62 G HN 0.381 nan 8.290 nan 0.000 0.595 63 T N 0.452 114.739 114.554 -0.445 0.000 2.851 63 T HA -0.029 4.321 4.350 -0.000 0.000 0.262 63 T C 2.387 176.928 174.700 -0.265 0.000 1.043 63 T CA 1.320 63.196 62.100 -0.375 0.000 1.140 63 T CB -0.181 68.394 68.868 -0.489 0.000 0.872 63 T HN 0.415 nan 8.240 nan 0.000 0.446 64 Q N 0.932 120.548 119.800 -0.306 0.000 1.956 64 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 64 Q C 2.393 178.232 176.000 -0.268 0.000 0.998 64 Q CA 1.901 57.563 55.803 -0.235 0.000 0.855 64 Q CB -0.327 28.296 28.738 -0.191 0.000 0.928 64 Q HN 0.397 nan 8.270 nan 0.000 0.418 65 E N 0.490 120.403 120.200 -0.478 0.000 2.095 65 E HA -0.261 4.089 4.350 -0.000 0.000 0.212 65 E C 1.529 177.987 176.600 -0.235 0.000 1.044 65 E CA 1.749 57.891 56.400 -0.429 0.000 0.857 65 E CB -0.519 28.723 29.700 -0.764 0.000 0.764 65 E HN 0.312 nan 8.360 nan 0.000 0.462 66 F N 1.216 120.961 119.950 -0.341 0.000 2.015 66 F HA -0.294 4.233 4.527 -0.000 0.000 0.297 66 F C 2.302 177.999 175.800 -0.172 0.000 1.141 66 F CA 2.570 60.433 58.000 -0.229 0.000 1.192 66 F CB -0.651 38.218 39.000 -0.218 0.000 0.957 66 F HN 0.136 nan 8.300 nan 0.000 0.491 67 E N -0.027 120.165 120.200 -0.014 0.000 2.086 67 E HA -0.290 4.060 4.350 -0.000 0.000 0.200 67 E C 2.188 178.696 176.600 -0.153 0.000 1.012 67 E CA 1.939 58.287 56.400 -0.086 0.000 0.812 67 E CB -0.167 29.514 29.700 -0.032 0.000 0.743 67 E HN 0.444 nan 8.360 nan 0.000 0.453 68 K N 0.204 120.519 120.400 -0.142 0.000 1.969 68 K HA -0.147 4.173 4.320 -0.000 0.000 0.223 68 K C 2.426 178.929 176.600 -0.162 0.000 1.048 68 K CA 1.424 57.632 56.287 -0.131 0.000 0.983 68 K CB -0.539 31.893 32.500 -0.113 0.000 0.738 68 K HN -0.056 nan 8.250 nan 0.000 0.446 69 S N 0.764 116.353 115.700 -0.185 0.000 2.409 69 S HA -0.236 4.234 4.470 -0.000 0.000 0.237 69 S C 1.910 176.373 174.600 -0.229 0.000 1.060 69 S CA 1.681 59.767 58.200 -0.191 0.000 1.052 69 S CB -0.150 62.934 63.200 -0.193 0.000 0.871 69 S HN 0.266 nan 8.310 nan 0.000 0.465 70 K N 0.138 120.337 120.400 -0.335 0.000 2.098 70 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 70 K C 2.447 178.924 176.600 -0.205 0.000 1.051 70 K CA 0.663 56.751 56.287 -0.332 0.000 0.957 70 K CB -0.069 32.096 32.500 -0.560 0.000 0.738 70 K HN 0.194 nan 8.250 nan 0.000 0.447 71 R N 1.316 121.710 120.500 -0.177 0.000 2.073 71 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 71 R C 0.191 176.438 176.300 -0.090 0.000 1.120 71 R CA 1.132 57.166 56.100 -0.110 0.000 0.967 71 R CB 0.099 30.346 30.300 -0.088 0.000 0.862 71 R HN -0.109 nan 8.270 nan 0.000 0.436 72 K N 2.186 122.528 120.400 -0.097 0.000 2.034 72 K HA 0.011 4.331 4.320 -0.000 0.000 0.225 72 K C 0.146 176.700 176.600 -0.077 0.000 1.190 72 K CA -0.258 55.983 56.287 -0.077 0.000 1.152 72 K CB 0.093 32.546 32.500 -0.079 0.000 1.300 72 K HN 0.328 nan 8.250 nan 0.000 0.268 73 N N 1.681 120.344 118.700 -0.063 0.000 2.188 73 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 73 N C -1.176 174.317 175.510 -0.028 0.000 1.018 73 N CA 1.173 54.193 53.050 -0.050 0.000 0.858 73 N CB -0.522 37.939 38.487 -0.043 0.000 0.989 73 N HN 0.377 nan 8.380 nan 0.000 0.426 74 P HA 0.199 nan 4.420 nan 0.000 0.249 74 P C 0.913 178.201 177.300 -0.021 0.000 1.229 74 P CA 0.237 63.334 63.100 -0.007 0.000 0.788 74 P CB 0.110 31.806 31.700 -0.006 0.000 1.072 75 A N 1.353 124.144 122.820 -0.049 0.000 1.841 75 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 75 A C 2.359 179.870 177.584 -0.121 0.000 1.199 75 A CA 2.380 54.371 52.037 -0.076 0.000 0.621 75 A CB -1.602 17.344 19.000 -0.089 0.000 0.835 75 A HN 0.212 nan 8.150 nan 0.000 0.445 76 A N -1.661 121.077 122.820 -0.136 0.000 1.882 76 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 76 A C 0.782 178.035 177.584 -0.551 0.000 1.253 76 A CA 1.824 53.686 52.037 -0.291 0.000 0.664 76 A CB -0.707 18.235 19.000 -0.097 0.000 0.838 76 A HN 0.674 nan 8.150 nan 0.000 0.460 77 Y N -0.971 119.317 120.300 -0.020 0.000 2.457 77 Y HA 0.440 4.990 4.550 -0.000 0.000 0.343 77 Y C 0.165 176.055 175.900 -0.016 0.000 0.994 77 Y CA -1.086 57.005 58.100 -0.015 0.000 1.031 77 Y CB 1.305 39.757 38.460 -0.014 0.000 1.246 77 Y HN 0.369 nan 8.280 nan 0.000 0.449 78 E N 1.352 121.627 120.200 0.124 0.000 2.470 78 E HA -0.020 4.330 4.350 -0.000 0.000 0.258 78 E C 0.080 176.715 176.600 0.058 0.000 1.295 78 E CA -0.032 56.407 56.400 0.065 0.000 1.032 78 E CB 0.634 30.361 29.700 0.046 0.000 0.980 78 E HN 0.669 nan 8.360 nan 0.000 0.500 79 N N 0.583 119.302 118.700 0.032 0.000 2.324 79 N HA -0.089 4.650 4.740 -0.000 0.000 0.192 79 N C 0.006 175.526 175.510 0.016 0.000 1.046 79 N CA 0.419 53.481 53.050 0.021 0.000 0.898 79 N CB -0.051 38.442 38.487 0.011 0.000 1.079 79 N HN 0.405 nan 8.380 nan 0.000 0.456 80 D N 1.581 121.989 120.400 0.014 0.000 2.363 80 D HA 0.182 4.822 4.640 -0.000 0.000 0.263 80 D C -0.092 176.216 176.300 0.014 0.000 1.258 80 D CA 0.844 54.850 54.000 0.011 0.000 0.907 80 D CB 0.100 40.905 40.800 0.008 0.000 1.107 80 D HN 0.162 nan 8.370 nan 0.000 0.495 81 R N 0.000 120.506 120.500 0.010 0.000 0.000 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 81 R CA 0.000 56.105 56.100 0.008 0.000 0.000 81 R CB 0.000 30.310 30.300 0.017 0.000 0.000 81 R HN 0.000 nan 8.270 nan 0.000 0.000