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 3mdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATTKRVLYV GGLAEEVDDK VLHAAFIPFG DITDIQIPLD YETEKHRGFA DATA SEQUENCE FVEFELAEDA AAAIDNMNES ELFGRTIRVN LAK 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 A N 2.610 125.428 122.820 -0.004 0.000 2.430 2 A HA 0.358 4.690 4.320 0.020 0.000 0.243 2 A C 0.269 177.850 177.584 -0.004 0.000 1.254 2 A CA 0.129 52.164 52.037 -0.003 0.000 0.914 2 A CB -0.043 18.955 19.000 -0.004 0.000 0.998 2 A HN 0.696 nan 8.150 nan 0.000 0.515 3 T N 1.539 116.089 114.554 -0.005 0.000 2.888 3 T HA 0.236 4.598 4.350 0.020 0.000 0.301 3 T C 0.567 175.266 174.700 -0.003 0.000 1.001 3 T CA 0.569 62.664 62.100 -0.007 0.000 1.147 3 T CB 0.681 69.544 68.868 -0.009 0.000 0.931 3 T HN 0.352 nan 8.240 nan 0.000 0.541 4 T N 2.739 117.291 114.554 -0.002 0.000 2.932 4 T HA 0.094 4.456 4.350 0.020 0.000 0.312 4 T C 0.812 175.520 174.700 0.013 0.000 1.071 4 T CA -0.220 61.884 62.100 0.006 0.000 1.128 4 T CB 0.121 68.993 68.868 0.006 0.000 0.984 4 T HN 0.415 nan 8.240 nan 0.000 0.549 5 K N 3.769 124.182 120.400 0.020 0.000 2.506 5 K HA 0.222 4.554 4.320 0.020 0.000 0.204 5 K C 1.403 178.026 176.600 0.039 0.000 1.045 5 K CA -0.097 56.203 56.287 0.023 0.000 1.074 5 K CB 0.524 33.031 32.500 0.011 0.000 0.842 5 K HN 0.560 nan 8.250 nan 0.000 0.514 6 R N 0.232 120.767 120.500 0.058 0.000 2.290 6 R HA 0.157 4.509 4.340 0.020 0.000 0.197 6 R C 0.390 176.775 176.300 0.141 0.000 0.913 6 R CA 0.107 56.270 56.100 0.105 0.000 1.040 6 R CB 0.675 31.034 30.300 0.099 0.000 0.992 6 R HN -0.174 nan 8.270 nan 0.000 0.500 7 V N 2.541 122.514 119.914 0.097 0.000 2.394 7 V HA 0.307 4.439 4.120 0.020 0.000 0.282 7 V C -0.126 176.058 176.094 0.149 0.000 1.031 7 V CA -0.484 61.881 62.300 0.109 0.000 0.881 7 V CB 1.620 33.475 31.823 0.054 0.000 0.982 7 V HN 0.115 nan 8.190 nan 0.000 0.451 8 L N 4.455 125.782 121.223 0.173 0.000 2.334 8 L HA 0.554 4.906 4.340 0.020 0.000 0.273 8 L C -0.858 176.159 176.870 0.246 0.000 1.013 8 L CA -0.881 54.063 54.840 0.172 0.000 0.816 8 L CB 1.809 43.925 42.059 0.094 0.000 1.278 8 L HN 0.640 nan 8.230 nan 0.000 0.431 9 Y N 2.159 122.539 120.300 0.134 0.000 2.323 9 Y HA 0.577 5.139 4.550 0.020 0.000 0.331 9 Y C -0.825 175.050 175.900 -0.042 0.000 1.092 9 Y CA -0.624 57.505 58.100 0.047 0.000 1.150 9 Y CB 1.451 39.955 38.460 0.073 0.000 1.200 9 Y HN 0.197 nan 8.280 nan 0.000 0.472 10 V N 6.644 126.026 119.914 -0.888 0.000 2.447 10 V HA 0.654 4.786 4.120 0.020 0.000 0.292 10 V C 0.159 175.756 176.094 -0.828 0.000 1.021 10 V CA -0.304 61.630 62.300 -0.610 0.000 0.850 10 V CB 1.015 32.645 31.823 -0.321 0.000 1.005 10 V HN 1.056 nan 8.190 nan 0.000 0.426 11 G N 1.915 110.336 108.800 -0.632 0.000 2.644 11 G HA2 0.635 4.607 3.960 0.020 0.000 0.307 11 G HA3 0.635 4.607 3.960 0.020 0.000 0.307 11 G C 0.585 175.450 174.900 -0.059 0.000 1.250 11 G CA -0.335 44.581 45.100 -0.305 0.000 0.996 11 G HN 1.662 nan 8.290 nan 0.000 0.489 12 G N -1.293 107.522 108.800 0.024 0.000 2.182 12 G HA2 -0.194 3.778 3.960 0.020 0.000 0.248 12 G HA3 -0.194 3.778 3.960 0.020 0.000 0.248 12 G C 0.160 175.083 174.900 0.039 0.000 1.042 12 G CA 0.196 45.325 45.100 0.048 0.000 0.775 12 G HN 0.677 nan 8.290 nan 0.000 0.501 13 L N 0.466 121.695 121.223 0.010 0.000 2.290 13 L HA 0.618 4.970 4.340 0.020 0.000 0.284 13 L C 1.232 178.158 176.870 0.094 0.000 1.078 13 L CA -0.242 54.598 54.840 -0.000 0.000 0.815 13 L CB 1.111 43.053 42.059 -0.196 0.000 1.162 13 L HN 0.387 nan 8.230 nan 0.000 0.435 14 A N 2.649 125.514 122.820 0.076 0.000 2.406 14 A HA 0.046 4.378 4.320 0.020 0.000 0.243 14 A C 1.261 178.860 177.584 0.025 0.000 1.082 14 A CA -0.145 51.903 52.037 0.019 0.000 0.786 14 A CB 0.281 19.245 19.000 -0.060 0.000 1.029 14 A HN 0.932 nan 8.150 nan 0.000 0.495 15 E N -0.156 119.988 120.200 -0.094 0.000 2.118 15 E HA -0.237 4.125 4.350 0.020 0.000 0.195 15 E C 1.182 177.649 176.600 -0.222 0.000 0.992 15 E CA 1.904 58.175 56.400 -0.215 0.000 0.804 15 E CB -0.012 29.556 29.700 -0.221 0.000 0.741 15 E HN 0.772 nan 8.360 nan 0.000 0.458 16 E N -0.200 119.760 120.200 -0.401 0.000 2.418 16 E HA -0.020 4.342 4.350 0.020 0.000 0.197 16 E C 0.095 176.489 176.600 -0.344 0.000 1.026 16 E CA 0.124 56.203 56.400 -0.535 0.000 0.862 16 E CB 0.211 29.228 29.700 -1.138 0.000 0.799 16 E HN 0.016 nan 8.360 nan 0.000 0.518 17 V N 3.042 122.854 119.914 -0.170 0.000 2.555 17 V HA 0.127 4.259 4.120 0.020 0.000 0.286 17 V C 0.130 176.294 176.094 0.115 0.000 1.044 17 V CA -0.073 62.279 62.300 0.086 0.000 1.026 17 V CB 0.654 32.542 31.823 0.108 0.000 0.981 17 V HN 0.254 nan 8.190 nan 0.000 0.480 18 D N 2.721 123.186 120.400 0.108 0.000 2.732 18 D HA 0.196 4.848 4.640 0.020 0.000 0.292 18 D C 0.710 177.045 176.300 0.058 0.000 1.135 18 D CA -0.347 53.701 54.000 0.079 0.000 1.071 18 D CB 0.590 41.437 40.800 0.079 0.000 1.457 18 D HN 0.440 nan 8.370 nan 0.000 0.547 19 D N -0.007 120.415 120.400 0.037 0.000 2.221 19 D HA -0.220 4.432 4.640 0.020 0.000 0.204 19 D C 1.114 177.467 176.300 0.089 0.000 0.982 19 D CA 1.116 55.135 54.000 0.032 0.000 0.857 19 D CB 0.023 40.830 40.800 0.011 0.000 0.934 19 D HN 0.280 nan 8.370 nan 0.000 0.475 20 K N 0.377 120.838 120.400 0.102 0.000 2.062 20 K HA -0.010 4.322 4.320 0.020 0.000 0.205 20 K C 2.441 179.124 176.600 0.139 0.000 1.051 20 K CA 0.569 56.929 56.287 0.122 0.000 0.941 20 K CB -0.203 32.349 32.500 0.087 0.000 0.719 20 K HN 0.128 nan 8.250 nan 0.000 0.440 21 V N 2.203 122.203 119.914 0.142 0.000 2.343 21 V HA -0.223 3.909 4.120 0.020 0.000 0.247 21 V C 2.411 178.616 176.094 0.185 0.000 1.051 21 V CA 1.464 63.861 62.300 0.162 0.000 1.036 21 V CB -0.426 31.535 31.823 0.230 0.000 0.654 21 V HN 0.228 nan 8.190 nan 0.000 0.451 22 L N -0.918 120.421 121.223 0.194 0.000 2.046 22 L HA -0.188 4.164 4.340 0.020 0.000 0.208 22 L C 2.678 179.753 176.870 0.341 0.000 1.077 22 L CA 1.655 56.659 54.840 0.273 0.000 0.747 22 L CB -0.820 41.310 42.059 0.118 0.000 0.896 22 L HN 0.405 nan 8.230 nan 0.000 0.432 23 H N 0.420 119.559 119.070 0.115 0.000 2.319 23 H HA -0.142 4.425 4.556 0.018 0.000 0.299 23 H C 2.129 177.519 175.328 0.104 0.000 1.092 23 H CA 1.634 57.729 56.048 0.079 0.000 1.302 23 H CB 0.025 29.805 29.762 0.030 0.000 1.373 23 H HN 0.298 nan 8.280 nan 0.000 0.497 24 A N 0.470 123.410 122.820 0.200 0.000 1.933 24 A HA -0.018 4.314 4.320 0.020 0.000 0.218 24 A C 2.654 180.286 177.584 0.080 0.000 1.175 24 A CA 1.780 53.862 52.037 0.075 0.000 0.628 24 A CB -0.900 18.116 19.000 0.027 0.000 0.814 24 A HN 0.529 nan 8.150 nan 0.000 0.444 25 A N -1.890 121.002 122.820 0.119 0.000 2.016 25 A HA 0.225 4.557 4.320 0.020 0.000 0.217 25 A C 1.700 179.256 177.584 -0.047 0.000 1.162 25 A CA 1.093 53.126 52.037 -0.007 0.000 0.662 25 A CB -0.444 18.521 19.000 -0.059 0.000 0.812 25 A HN 0.464 nan 8.150 nan 0.000 0.450 26 F N -1.494 118.596 119.950 0.234 0.000 2.717 26 F HA 0.295 4.834 4.527 0.019 0.000 0.295 26 F C 1.659 177.700 175.800 0.402 0.000 1.117 26 F CA -0.093 58.156 58.000 0.415 0.000 1.361 26 F CB 0.048 39.215 39.000 0.280 0.000 1.112 26 F HN 0.174 nan 8.300 nan 0.000 0.594 27 I N 1.489 122.280 120.570 0.368 0.000 2.700 27 I HA -0.148 4.034 4.170 0.020 0.000 0.261 27 I C -0.984 175.228 176.117 0.157 0.000 1.219 27 I CA 0.801 62.264 61.300 0.271 0.000 1.463 27 I CB -0.632 37.479 38.000 0.186 0.000 1.092 27 I HN -0.019 nan 8.210 nan 0.000 0.452 28 P HA -0.106 nan 4.420 nan 0.000 0.222 28 P C 0.990 178.115 177.300 -0.291 0.000 1.147 28 P CA 1.381 64.331 63.100 -0.250 0.000 0.790 28 P CB -0.038 31.361 31.700 -0.501 0.000 0.780 29 F N -1.225 118.859 119.950 0.223 0.000 2.664 29 F HA 0.374 4.912 4.527 0.018 0.000 0.296 29 F C 1.544 177.485 175.800 0.235 0.000 1.125 29 F CA 0.740 58.852 58.000 0.187 0.000 1.444 29 F CB -0.240 38.850 39.000 0.150 0.000 1.114 29 F HN -0.120 nan 8.300 nan 0.000 0.576 30 G N -0.790 108.314 108.800 0.508 0.000 2.350 30 G HA2 0.031 4.003 3.960 0.020 0.000 0.304 30 G HA3 0.031 4.003 3.960 0.020 0.000 0.304 30 G C -1.860 173.284 174.900 0.407 0.000 1.421 30 G CA -1.241 44.111 45.100 0.419 0.000 0.934 30 G HN -0.215 nan 8.290 nan 0.000 0.632 31 D N -0.217 120.341 120.400 0.263 0.000 2.443 31 D HA 0.338 4.990 4.640 0.020 0.000 0.239 31 D C 0.349 176.699 176.300 0.084 0.000 1.136 31 D CA 0.770 54.870 54.000 0.166 0.000 0.879 31 D CB 1.359 42.232 40.800 0.122 0.000 1.195 31 D HN 0.351 nan 8.370 nan 0.000 0.443 32 I N 0.728 121.269 120.570 -0.049 0.000 2.474 32 I HA 0.073 4.255 4.170 0.020 0.000 0.294 32 I C 1.581 177.596 176.117 -0.171 0.000 1.005 32 I CA -0.400 60.739 61.300 -0.268 0.000 1.113 32 I CB 2.061 39.766 38.000 -0.492 0.000 1.289 32 I HN 0.374 nan 8.210 nan 0.000 0.436 33 T N -0.336 114.131 114.554 -0.146 0.000 3.040 33 T HA 0.137 4.499 4.350 0.020 0.000 0.252 33 T C 0.318 174.952 174.700 -0.110 0.000 1.064 33 T CA 0.204 62.252 62.100 -0.087 0.000 1.110 33 T CB 0.379 69.225 68.868 -0.036 0.000 0.921 33 T HN 0.611 nan 8.240 nan 0.000 0.480 34 D N -0.414 119.895 120.400 -0.152 0.000 2.654 34 D HA 0.440 5.092 4.640 0.020 0.000 0.231 34 D C -1.828 174.375 176.300 -0.161 0.000 1.239 34 D CA -0.617 53.305 54.000 -0.130 0.000 0.790 34 D CB 2.508 43.266 40.800 -0.070 0.000 1.480 34 D HN 0.214 nan 8.370 nan 0.000 0.442 35 I N 2.452 122.942 120.570 -0.133 0.000 2.500 35 I HA 0.196 4.378 4.170 0.020 0.000 0.286 35 I C -0.664 175.419 176.117 -0.057 0.000 1.063 35 I CA -0.448 60.776 61.300 -0.126 0.000 1.062 35 I CB 2.113 40.010 38.000 -0.171 0.000 1.223 35 I HN 0.165 nan 8.210 nan 0.000 0.435 36 Q N 6.580 126.378 119.800 -0.003 0.000 2.333 36 Q HA 0.671 5.023 4.340 0.020 0.000 0.267 36 Q C -1.084 174.910 176.000 -0.009 0.000 1.012 36 Q CA -0.631 55.195 55.803 0.037 0.000 0.824 36 Q CB 3.226 32.044 28.738 0.133 0.000 1.290 36 Q HN 0.539 nan 8.270 nan 0.000 0.449 37 I N 3.856 124.390 120.570 -0.059 0.000 2.448 37 I HA 0.326 4.508 4.170 0.020 0.000 0.281 37 I C -2.342 173.687 176.117 -0.148 0.000 1.027 37 I CA -2.212 58.985 61.300 -0.171 0.000 1.111 37 I CB 1.609 39.516 38.000 -0.156 0.000 1.236 37 I HN 0.294 nan 8.210 nan 0.000 0.452 38 P HA 0.227 nan 4.420 nan 0.000 0.268 38 P C -0.828 176.401 177.300 -0.118 0.000 1.204 38 P CA 0.209 63.222 63.100 -0.144 0.000 0.768 38 P CB 0.583 32.169 31.700 -0.189 0.000 0.842 39 L N 1.932 123.144 121.223 -0.017 0.000 2.319 39 L HA 0.534 4.886 4.340 0.020 0.000 0.267 39 L C 0.094 176.983 176.870 0.032 0.000 1.011 39 L CA -0.866 53.979 54.840 0.009 0.000 0.818 39 L CB 1.655 43.734 42.059 0.033 0.000 1.316 39 L HN 0.225 nan 8.230 nan 0.000 0.432 40 D N -0.063 120.336 120.400 -0.002 0.000 2.427 40 D HA 0.149 4.801 4.640 0.020 0.000 0.226 40 D C 0.451 176.713 176.300 -0.063 0.000 1.076 40 D CA -0.468 53.496 54.000 -0.059 0.000 0.849 40 D CB 0.913 41.657 40.800 -0.093 0.000 1.052 40 D HN 0.435 nan 8.370 nan 0.000 0.515 41 Y N 2.098 122.395 120.300 -0.005 0.000 2.497 41 Y HA 0.076 4.621 4.550 -0.007 0.000 0.292 41 Y C 1.325 177.219 175.900 -0.009 0.000 1.137 41 Y CA 0.715 58.811 58.100 -0.007 0.000 1.285 41 Y CB -0.198 38.261 38.460 -0.002 0.000 0.991 41 Y HN 0.325 nan 8.280 nan 0.000 0.556 42 E N 0.529 120.449 120.200 -0.466 0.000 2.152 42 E HA -0.100 4.262 4.350 0.020 0.000 0.192 42 E C 1.930 178.460 176.600 -0.116 0.000 0.983 42 E CA 1.678 57.912 56.400 -0.276 0.000 0.818 42 E CB -0.025 29.468 29.700 -0.346 0.000 0.758 42 E HN 0.736 nan 8.360 nan 0.000 0.467 43 T N -2.991 111.493 114.554 -0.115 0.000 3.023 43 T HA 0.110 4.472 4.350 0.020 0.000 0.249 43 T C 0.804 175.470 174.700 -0.056 0.000 1.050 43 T CA 0.279 62.332 62.100 -0.078 0.000 1.088 43 T CB 0.316 69.129 68.868 -0.091 0.000 0.946 43 T HN 0.102 nan 8.240 nan 0.000 0.480 44 E N -0.017 120.159 120.200 -0.039 0.000 3.898 44 E HA -0.131 4.231 4.350 0.020 0.000 0.328 44 E C -0.575 175.994 176.600 -0.052 0.000 0.770 44 E CA 0.537 56.927 56.400 -0.017 0.000 1.267 44 E CB -1.027 28.667 29.700 -0.010 0.000 1.646 44 E HN 0.609 nan 8.360 nan 0.000 0.420 45 K N 0.099 120.444 120.400 -0.091 0.000 2.221 45 K HA 0.412 4.744 4.320 0.020 0.000 0.243 45 K C -0.123 176.388 176.600 -0.147 0.000 0.968 45 K CA -0.762 55.421 56.287 -0.174 0.000 0.846 45 K CB 0.935 33.295 32.500 -0.234 0.000 1.141 45 K HN 0.119 nan 8.250 nan 0.000 0.434 46 H N -0.703 118.312 119.070 -0.092 0.000 2.597 46 H HA 0.207 4.766 4.556 0.005 0.000 0.370 46 H C 0.057 175.308 175.328 -0.128 0.000 1.281 46 H CA -0.428 55.537 56.048 -0.138 0.000 1.422 46 H CB 0.593 30.250 29.762 -0.176 0.000 1.524 46 H HN 0.431 nan 8.280 nan 0.000 0.607 47 R N 0.371 120.915 120.500 0.074 0.000 2.426 47 R HA 0.208 4.560 4.340 0.020 0.000 0.263 47 R C 0.494 176.923 176.300 0.215 0.000 0.961 47 R CA 0.366 56.527 56.100 0.101 0.000 1.086 47 R CB 0.221 30.583 30.300 0.103 0.000 1.186 47 R HN 1.058 nan 8.270 nan 0.000 0.537 48 G N 1.328 110.300 108.800 0.286 0.000 2.175 48 G HA2 -0.283 3.689 3.960 0.020 0.000 0.244 48 G HA3 -0.283 3.689 3.960 0.020 0.000 0.244 48 G C -0.073 174.851 174.900 0.041 0.000 0.982 48 G CA 0.270 45.469 45.100 0.166 0.000 0.641 48 G HN 0.416 nan 8.290 nan 0.000 0.527 49 F N -1.612 118.206 119.950 -0.221 0.000 2.685 49 F HA 0.934 5.487 4.527 0.044 0.000 0.315 49 F C -0.277 175.248 175.800 -0.458 0.000 1.126 49 F CA -1.001 56.772 58.000 -0.377 0.000 0.950 49 F CB 1.057 39.896 39.000 -0.268 0.000 1.360 49 F HN 1.008 nan 8.300 nan 0.000 0.469 50 A N 0.670 123.199 122.820 -0.484 0.000 2.581 50 A HA 0.816 5.148 4.320 0.020 0.000 0.290 50 A C -2.434 174.769 177.584 -0.635 0.000 1.119 50 A CA -0.767 50.958 52.037 -0.521 0.000 0.670 50 A CB 1.135 19.911 19.000 -0.373 0.000 1.280 50 A HN 0.710 nan 8.150 nan 0.000 0.425 51 F N 0.145 120.062 119.950 -0.054 0.000 2.493 51 F HA 0.593 5.129 4.527 0.014 0.000 0.329 51 F C -0.112 175.601 175.800 -0.146 0.000 1.126 51 F CA -0.670 57.305 58.000 -0.042 0.000 0.937 51 F CB 2.381 41.406 39.000 0.041 0.000 1.146 51 F HN 0.281 nan 8.300 nan 0.000 0.442 52 V N 2.616 122.499 119.914 -0.052 0.000 2.409 52 V HA 0.350 4.482 4.120 0.020 0.000 0.291 52 V C -0.442 175.580 176.094 -0.120 0.000 1.020 52 V CA -0.878 61.287 62.300 -0.225 0.000 0.848 52 V CB 1.672 33.160 31.823 -0.559 0.000 0.990 52 V HN 0.750 nan 8.190 nan 0.000 0.430 53 E N 4.072 124.187 120.200 -0.142 0.000 2.113 53 E HA 0.481 4.843 4.350 0.020 0.000 0.273 53 E C -1.347 175.185 176.600 -0.114 0.000 0.924 53 E CA -0.517 55.855 56.400 -0.047 0.000 0.764 53 E CB 0.927 30.609 29.700 -0.029 0.000 1.104 53 E HN 0.494 nan 8.360 nan 0.000 0.406 54 F N 2.326 122.270 119.950 -0.010 0.000 2.370 54 F HA 0.169 4.711 4.527 0.025 0.000 0.324 54 F C 1.744 177.556 175.800 0.021 0.000 1.116 54 F CA -0.151 57.861 58.000 0.019 0.000 1.123 54 F CB 1.095 40.122 39.000 0.045 0.000 1.238 54 F HN 0.619 nan 8.300 nan 0.000 0.536 55 E N 0.734 121.072 120.200 0.231 0.000 2.072 55 E HA -0.033 4.329 4.350 0.020 0.000 0.190 55 E C -0.192 176.493 176.600 0.143 0.000 0.982 55 E CA 0.806 57.291 56.400 0.141 0.000 0.803 55 E CB 0.178 29.950 29.700 0.120 0.000 0.755 55 E HN 0.344 nan 8.360 nan 0.000 0.453 56 L N -0.495 120.837 121.223 0.181 0.000 2.329 56 L HA 0.332 4.684 4.340 0.020 0.000 0.279 56 L C 0.873 177.789 176.870 0.077 0.000 1.014 56 L CA -0.550 54.355 54.840 0.108 0.000 0.814 56 L CB 1.730 43.840 42.059 0.086 0.000 1.257 56 L HN -0.053 nan 8.230 nan 0.000 0.424 57 A N 1.947 124.791 122.820 0.040 0.000 1.969 57 A HA -0.150 4.182 4.320 0.020 0.000 0.218 57 A C 1.992 179.549 177.584 -0.045 0.000 1.169 57 A CA 1.528 53.569 52.037 0.007 0.000 0.635 57 A CB -0.452 18.553 19.000 0.010 0.000 0.810 57 A HN 0.946 nan 8.150 nan 0.000 0.445 58 E N -0.173 120.008 120.200 -0.032 0.000 2.110 58 E HA -0.235 4.127 4.350 0.020 0.000 0.193 58 E C 0.845 177.383 176.600 -0.103 0.000 0.988 58 E CA 1.350 57.721 56.400 -0.048 0.000 0.804 58 E CB -0.443 29.248 29.700 -0.015 0.000 0.745 58 E HN 0.470 nan 8.360 nan 0.000 0.458 59 D N 1.364 121.685 120.400 -0.132 0.000 2.149 59 D HA -0.025 4.627 4.640 0.020 0.000 0.201 59 D C 2.040 177.909 176.300 -0.719 0.000 0.972 59 D CA 1.507 55.346 54.000 -0.268 0.000 0.835 59 D CB -0.259 40.474 40.800 -0.112 0.000 0.966 59 D HN 0.336 nan 8.370 nan 0.000 0.476 60 A N 1.106 123.511 122.820 -0.691 0.000 1.933 60 A HA -0.049 4.283 4.320 0.020 0.000 0.218 60 A C 2.298 179.653 177.584 -0.382 0.000 1.175 60 A CA 2.064 53.694 52.037 -0.679 0.000 0.628 60 A CB -0.612 18.293 19.000 -0.159 0.000 0.814 60 A HN 0.229 nan 8.150 nan 0.000 0.444 61 A N -0.135 122.537 122.820 -0.247 0.000 1.902 61 A HA 0.180 4.512 4.320 0.020 0.000 0.217 61 A C 2.497 179.966 177.584 -0.191 0.000 1.181 61 A CA 2.006 53.947 52.037 -0.160 0.000 0.623 61 A CB -0.983 17.959 19.000 -0.097 0.000 0.818 61 A HN 1.044 nan 8.150 nan 0.000 0.443 62 A N -0.220 122.469 122.820 -0.218 0.000 1.930 62 A HA 0.199 4.531 4.320 0.020 0.000 0.217 62 A C 2.466 179.779 177.584 -0.451 0.000 1.175 62 A CA 1.932 53.856 52.037 -0.189 0.000 0.627 62 A CB -0.898 18.081 19.000 -0.034 0.000 0.815 62 A HN 1.005 nan 8.150 nan 0.000 0.443 63 A N 0.073 122.471 122.820 -0.704 0.000 1.902 63 A HA -0.066 4.266 4.320 0.020 0.000 0.217 63 A C 2.103 179.397 177.584 -0.483 0.000 1.181 63 A CA 1.444 52.849 52.037 -1.055 0.000 0.623 63 A CB -0.586 18.070 19.000 -0.574 0.000 0.818 63 A HN 0.491 nan 8.150 nan 0.000 0.443 64 I N 0.083 120.504 120.570 -0.249 0.000 2.163 64 I HA -0.267 3.915 4.170 0.020 0.000 0.243 64 I C 1.856 177.910 176.117 -0.105 0.000 1.085 64 I CA 1.618 62.857 61.300 -0.101 0.000 1.347 64 I CB -0.524 37.440 38.000 -0.059 0.000 1.044 64 I HN 0.286 nan 8.210 nan 0.000 0.408 65 D N 0.832 121.153 120.400 -0.132 0.000 2.117 65 D HA -0.156 4.496 4.640 0.020 0.000 0.197 65 D C 1.746 178.002 176.300 -0.073 0.000 0.987 65 D CA 1.492 55.442 54.000 -0.082 0.000 0.829 65 D CB -0.468 40.292 40.800 -0.066 0.000 0.961 65 D HN 0.447 nan 8.370 nan 0.000 0.460 66 N N -0.805 117.816 118.700 -0.131 0.000 2.405 66 N HA 0.056 4.808 4.740 0.020 0.000 0.175 66 N C 1.514 176.998 175.510 -0.044 0.000 1.051 66 N CA 0.356 53.380 53.050 -0.044 0.000 0.899 66 N CB 0.252 38.800 38.487 0.102 0.000 1.000 66 N HN 0.016 nan 8.380 nan 0.000 0.451 67 M N -0.189 119.333 119.600 -0.129 0.000 2.514 67 M HA 0.085 4.577 4.480 0.020 0.000 0.258 67 M C 0.334 176.632 176.300 -0.002 0.000 1.159 67 M CA 0.148 55.404 55.300 -0.073 0.000 1.116 67 M CB -0.715 31.799 32.600 -0.144 0.000 1.333 67 M HN 0.142 nan 8.290 nan 0.000 0.487 68 N N 2.634 121.338 118.700 0.006 0.000 2.411 68 N HA -0.087 4.665 4.740 0.020 0.000 0.261 68 N C -0.315 175.210 175.510 0.026 0.000 1.248 68 N CA 0.629 53.698 53.050 0.032 0.000 0.885 68 N CB 0.472 38.975 38.487 0.027 0.000 1.062 68 N HN 0.262 nan 8.380 nan 0.000 0.471 69 E N -0.428 119.793 120.200 0.036 0.000 3.286 69 E HA -0.226 4.136 4.350 0.020 0.000 0.292 69 E C -0.333 176.281 176.600 0.024 0.000 0.928 69 E CA 0.578 56.996 56.400 0.031 0.000 0.982 69 E CB -1.578 28.137 29.700 0.025 0.000 1.500 69 E HN 0.764 nan 8.360 nan 0.000 0.441 70 S N 0.141 115.854 115.700 0.021 0.000 2.681 70 S HA 0.409 4.891 4.470 0.020 0.000 0.270 70 S C 0.126 174.738 174.600 0.018 0.000 1.209 70 S CA -0.766 57.442 58.200 0.013 0.000 0.988 70 S CB 2.203 65.403 63.200 0.000 0.000 1.006 70 S HN 0.287 nan 8.310 nan 0.000 0.558 71 E N -0.295 119.913 120.200 0.012 0.000 2.191 71 E HA 0.542 4.904 4.350 0.020 0.000 0.278 71 E C -1.754 174.856 176.600 0.017 0.000 0.972 71 E CA -0.836 55.576 56.400 0.021 0.000 0.804 71 E CB 1.112 30.821 29.700 0.015 0.000 1.110 71 E HN 0.529 nan 8.360 nan 0.000 0.394 72 L N 5.857 127.111 121.223 0.052 0.000 2.482 72 L HA 0.367 4.719 4.340 0.020 0.000 0.269 72 L C -1.095 175.887 176.870 0.187 0.000 0.967 72 L CA -0.240 54.645 54.840 0.075 0.000 0.851 72 L CB 0.891 43.010 42.059 0.099 0.000 1.242 72 L HN 0.819 nan 8.230 nan 0.000 0.404 73 F N 5.331 125.290 119.950 0.015 0.000 3.074 73 F HA -0.061 4.480 4.527 0.024 0.000 0.287 73 F C 1.431 177.242 175.800 0.018 0.000 0.932 73 F CA 1.843 59.855 58.000 0.019 0.000 0.995 73 F CB -1.083 37.935 39.000 0.029 0.000 0.966 73 F HN 0.974 nan 8.300 nan 0.000 0.721 74 G N 0.095 108.982 108.800 0.145 0.000 2.199 74 G HA2 -0.339 3.633 3.960 0.020 0.000 0.254 74 G HA3 -0.339 3.633 3.960 0.020 0.000 0.254 74 G C 0.372 175.324 174.900 0.087 0.000 0.982 74 G CA 0.418 45.582 45.100 0.106 0.000 0.632 74 G HN 0.965 nan 8.290 nan 0.000 0.529 75 R N -0.542 120.018 120.500 0.099 0.000 2.867 75 R HA 0.725 5.077 4.340 0.020 0.000 0.268 75 R C -0.645 175.694 176.300 0.065 0.000 1.014 75 R CA -0.350 55.795 56.100 0.074 0.000 0.946 75 R CB 0.748 31.093 30.300 0.074 0.000 1.208 75 R HN 0.030 nan 8.270 nan 0.000 0.477 76 T N 2.821 117.406 114.554 0.052 0.000 2.851 76 T HA 0.313 4.675 4.350 0.020 0.000 0.298 76 T C 0.582 175.313 174.700 0.052 0.000 0.977 76 T CA -0.420 61.708 62.100 0.047 0.000 1.126 76 T CB 0.144 69.036 68.868 0.040 0.000 0.916 76 T HN 0.508 nan 8.240 nan 0.000 0.529 77 I N 0.109 120.710 120.570 0.052 0.000 2.863 77 I HA 0.773 4.955 4.170 0.020 0.000 0.311 77 I C -0.313 175.839 176.117 0.058 0.000 1.026 77 I CA -1.436 59.896 61.300 0.054 0.000 1.077 77 I CB 1.453 39.493 38.000 0.067 0.000 1.262 77 I HN 0.188 nan 8.210 nan 0.000 0.461 78 R N 3.385 123.919 120.500 0.056 0.000 2.437 78 R HA 0.716 5.068 4.340 0.020 0.000 0.310 78 R C -1.353 174.997 176.300 0.084 0.000 0.955 78 R CA -0.888 55.265 56.100 0.088 0.000 0.851 78 R CB 2.006 32.393 30.300 0.145 0.000 1.161 78 R HN 0.606 nan 8.270 nan 0.000 0.446 79 V N 3.365 123.344 119.914 0.109 0.000 2.638 79 V HA 0.497 4.629 4.120 0.020 0.000 0.306 79 V C -0.592 175.578 176.094 0.127 0.000 1.052 79 V CA -0.976 61.397 62.300 0.121 0.000 0.885 79 V CB 1.967 33.880 31.823 0.151 0.000 0.999 79 V HN 1.018 nan 8.190 nan 0.000 0.424 80 N N 2.741 121.537 118.700 0.161 0.000 3.046 80 N HA 0.534 5.286 4.740 0.020 0.000 0.243 80 N C -1.296 174.299 175.510 0.141 0.000 1.452 80 N CA -1.113 52.013 53.050 0.127 0.000 0.882 80 N CB 1.123 39.681 38.487 0.118 0.000 1.425 80 N HN 0.426 nan 8.380 nan 0.000 0.517 81 L N 0.540 121.818 121.223 0.093 0.000 2.525 81 L HA 0.235 4.587 4.340 0.020 0.000 0.278 81 L C 1.541 178.487 176.870 0.127 0.000 1.218 81 L CA -0.009 54.886 54.840 0.092 0.000 0.878 81 L CB 0.427 42.516 42.059 0.049 0.000 1.127 81 L HN 0.978 nan 8.230 nan 0.000 0.492 82 A N 4.324 127.243 122.820 0.166 0.000 1.968 82 A HA -0.035 4.297 4.320 0.020 0.000 0.217 82 A C 0.826 178.455 177.584 0.075 0.000 1.169 82 A CA 1.271 53.434 52.037 0.209 0.000 0.638 82 A CB -0.055 19.098 19.000 0.256 0.000 0.812 82 A HN 0.797 nan 8.150 nan 0.000 0.446 83 K N 0.000 120.421 120.400 0.035 0.000 2.780 83 K HA 0.000 4.332 4.320 0.020 0.000 0.191 83 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 83 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543