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 1d1m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYQSAI NKAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKDGEV KPWPS 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.322 55.300 0.038 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 E N 3.075 123.306 120.200 0.053 0.000 2.498 2 E HA -0.002 4.350 4.350 0.003 0.000 0.252 2 E C -0.516 176.126 176.600 0.070 0.000 1.025 2 E CA 0.485 56.926 56.400 0.069 0.000 0.938 2 E CB 0.656 30.400 29.700 0.073 0.000 0.947 2 E HN 0.313 nan 8.360 nan 0.000 0.478 3 Q N 3.459 123.311 119.800 0.086 0.000 2.341 3 Q HA 0.322 4.663 4.340 0.003 0.000 0.268 3 Q C -0.567 175.504 176.000 0.119 0.000 1.013 3 Q CA -0.308 55.548 55.803 0.089 0.000 0.798 3 Q CB 1.589 30.378 28.738 0.085 0.000 1.253 3 Q HN 0.422 nan 8.270 nan 0.000 0.457 4 R N 1.743 122.313 120.500 0.117 0.000 2.758 4 R HA 0.816 5.158 4.340 0.003 0.000 0.265 4 R C -0.194 176.198 176.300 0.154 0.000 1.016 4 R CA -0.798 55.404 56.100 0.170 0.000 1.040 4 R CB 1.904 32.300 30.300 0.161 0.000 1.152 4 R HN 0.587 nan 8.270 nan 0.000 0.503 5 I N -0.375 120.318 120.570 0.205 0.000 2.785 5 I HA 0.178 4.349 4.170 0.003 0.000 0.293 5 I C -0.694 175.545 176.117 0.203 0.000 1.446 5 I CA -0.561 60.847 61.300 0.180 0.000 1.028 5 I CB 2.547 40.676 38.000 0.216 0.000 1.349 5 I HN 0.864 nan 8.210 nan 0.000 0.438 6 T N 3.697 118.344 114.554 0.156 0.000 2.932 6 T HA 0.081 4.433 4.350 0.003 0.000 0.312 6 T C 1.033 175.809 174.700 0.127 0.000 1.071 6 T CA -0.247 61.936 62.100 0.138 0.000 1.128 6 T CB 1.077 69.992 68.868 0.079 0.000 0.984 6 T HN 0.637 nan 8.240 nan 0.000 0.549 7 L N 1.495 122.752 121.223 0.056 0.000 2.079 7 L HA -0.012 4.330 4.340 0.003 0.000 0.210 7 L C 2.535 179.470 176.870 0.108 0.000 1.081 7 L CA 1.811 56.672 54.840 0.034 0.000 0.752 7 L CB -0.924 41.070 42.059 -0.108 0.000 0.896 7 L HN 0.850 nan 8.230 nan 0.000 0.433 8 K N -0.450 119.990 120.400 0.067 0.000 1.978 8 K HA -0.226 4.096 4.320 0.003 0.000 0.214 8 K C 1.844 178.490 176.600 0.078 0.000 1.049 8 K CA 2.109 58.433 56.287 0.061 0.000 0.939 8 K CB -0.295 32.222 32.500 0.029 0.000 0.721 8 K HN 0.386 nan 8.250 nan 0.000 0.441 9 D N -0.449 119.998 120.400 0.079 0.000 2.116 9 D HA -0.201 4.440 4.640 0.003 0.000 0.193 9 D C 1.727 178.078 176.300 0.085 0.000 0.998 9 D CA 1.172 55.209 54.000 0.062 0.000 0.836 9 D CB -0.447 40.393 40.800 0.067 0.000 0.951 9 D HN 0.278 nan 8.370 nan 0.000 0.449 10 Y N 1.295 121.630 120.300 0.059 0.000 2.097 10 Y HA -0.228 4.323 4.550 0.002 0.000 0.282 10 Y C 2.305 178.292 175.900 0.146 0.000 1.152 10 Y CA 2.115 60.298 58.100 0.139 0.000 1.136 10 Y CB -0.420 38.140 38.460 0.166 0.000 0.975 10 Y HN -0.035 nan 8.280 nan 0.000 0.498 11 A N 0.381 123.379 122.820 0.295 0.000 1.972 11 A HA -0.232 4.090 4.320 0.003 0.000 0.219 11 A C 2.424 180.038 177.584 0.050 0.000 1.169 11 A CA 1.762 53.915 52.037 0.193 0.000 0.635 11 A CB -0.912 18.190 19.000 0.169 0.000 0.810 11 A HN 0.694 nan 8.150 nan 0.000 0.446 12 M N -0.943 118.661 119.600 0.008 0.000 2.175 12 M HA -0.167 4.315 4.480 0.003 0.000 0.264 12 M C 2.246 178.459 176.300 -0.146 0.000 1.063 12 M CA 2.214 57.485 55.300 -0.048 0.000 1.119 12 M CB -0.132 32.442 32.600 -0.044 0.000 1.377 12 M HN 0.437 nan 8.290 nan 0.000 0.415 13 R N 0.011 120.338 120.500 -0.287 0.000 2.062 13 R HA -0.055 4.287 4.340 0.003 0.000 0.226 13 R C 1.370 177.290 176.300 -0.633 0.000 1.125 13 R CA 2.006 57.778 56.100 -0.547 0.000 0.966 13 R CB -0.606 29.146 30.300 -0.914 0.000 0.861 13 R HN 0.368 nan 8.270 nan 0.000 0.433 14 F N -0.011 119.800 119.950 -0.232 0.000 2.698 14 F HA 0.437 4.965 4.527 0.002 0.000 0.295 14 F C 1.004 176.756 175.800 -0.080 0.000 1.124 14 F CA 0.621 58.505 58.000 -0.193 0.000 1.426 14 F CB 0.127 38.940 39.000 -0.312 0.000 1.120 14 F HN 0.326 nan 8.300 nan 0.000 0.583 15 G N 0.711 109.561 108.800 0.083 0.000 2.721 15 G HA2 -0.186 3.776 3.960 0.003 0.000 0.686 15 G HA3 -0.186 3.776 3.960 0.003 0.000 0.686 15 G C 0.315 175.291 174.900 0.127 0.000 1.236 15 G CA -0.440 44.711 45.100 0.085 0.000 0.786 15 G HN 0.233 nan 8.290 nan 0.000 0.616 16 Q N 0.191 120.056 119.800 0.109 0.000 2.291 16 Q HA -0.089 4.253 4.340 0.003 0.000 0.205 16 Q C 2.548 178.618 176.000 0.116 0.000 0.970 16 Q CA 1.792 57.669 55.803 0.125 0.000 0.876 16 Q CB -0.159 28.644 28.738 0.108 0.000 0.935 16 Q HN 0.696 nan 8.270 nan 0.000 0.455 17 T N 1.497 116.107 114.554 0.094 0.000 2.701 17 T HA -0.112 4.240 4.350 0.003 0.000 0.263 17 T C 1.754 176.497 174.700 0.070 0.000 1.040 17 T CA 1.220 63.364 62.100 0.074 0.000 1.147 17 T CB -0.061 68.841 68.868 0.057 0.000 0.865 17 T HN 0.157 nan 8.240 nan 0.000 0.426 18 K N 0.376 120.825 120.400 0.082 0.000 2.211 18 K HA -0.008 4.314 4.320 0.003 0.000 0.203 18 K C 2.438 179.093 176.600 0.092 0.000 1.050 18 K CA 0.961 57.282 56.287 0.058 0.000 0.945 18 K CB -0.146 32.380 32.500 0.044 0.000 0.732 18 K HN 0.210 nan 8.250 nan 0.000 0.451 19 T N 0.414 115.077 114.554 0.181 0.000 2.674 19 T HA -0.155 4.197 4.350 0.003 0.000 0.265 19 T C 1.822 176.607 174.700 0.141 0.000 1.039 19 T CA 1.347 63.611 62.100 0.273 0.000 1.150 19 T CB -0.372 68.711 68.868 0.359 0.000 0.864 19 T HN 0.336 nan 8.240 nan 0.000 0.427 20 A N 1.801 124.690 122.820 0.115 0.000 1.869 20 A HA -0.267 4.054 4.320 0.003 0.000 0.218 20 A C 2.207 179.794 177.584 0.004 0.000 1.203 20 A CA 2.466 54.544 52.037 0.067 0.000 0.638 20 A CB -0.771 18.263 19.000 0.057 0.000 0.831 20 A HN 0.505 nan 8.150 nan 0.000 0.450 21 K N -0.871 119.527 120.400 -0.003 0.000 2.044 21 K HA -0.245 4.077 4.320 0.003 0.000 0.210 21 K C 1.579 178.148 176.600 -0.052 0.000 1.049 21 K CA 1.944 58.208 56.287 -0.038 0.000 0.927 21 K CB -0.275 32.207 32.500 -0.029 0.000 0.713 21 K HN 0.459 nan 8.250 nan 0.000 0.443 22 D N 0.494 120.872 120.400 -0.037 0.000 2.123 22 D HA -0.158 4.484 4.640 0.003 0.000 0.196 22 D C 1.780 178.016 176.300 -0.107 0.000 0.992 22 D CA 1.165 55.119 54.000 -0.077 0.000 0.833 22 D CB -0.031 40.740 40.800 -0.050 0.000 0.954 22 D HN 0.266 nan 8.370 nan 0.000 0.455 23 L N -0.738 120.446 121.223 -0.066 0.000 2.529 23 L HA 0.212 4.554 4.340 0.003 0.000 0.223 23 L C 0.859 177.693 176.870 -0.060 0.000 1.113 23 L CA 0.218 55.025 54.840 -0.054 0.000 0.861 23 L CB 0.007 42.094 42.059 0.046 0.000 1.012 23 L HN 0.073 nan 8.230 nan 0.000 0.461 24 G N 1.069 109.822 108.800 -0.078 0.000 2.473 24 G HA2 -0.150 3.812 3.960 0.003 0.000 0.289 24 G HA3 -0.150 3.812 3.960 0.003 0.000 0.289 24 G C -0.560 174.248 174.900 -0.154 0.000 1.084 24 G CA 0.154 45.185 45.100 -0.114 0.000 1.215 24 G HN 0.086 nan 8.290 nan 0.000 0.527 25 V N 0.344 120.161 119.914 -0.162 0.000 3.230 25 V HA 0.627 4.749 4.120 0.003 0.000 0.302 25 V C -0.545 175.436 176.094 -0.188 0.000 1.421 25 V CA -1.533 60.660 62.300 -0.179 0.000 1.065 25 V CB 1.651 33.425 31.823 -0.081 0.000 1.097 25 V HN 0.412 nan 8.190 nan 0.000 0.460 26 Y N 1.412 121.713 120.300 0.002 0.000 2.319 26 Y HA 0.157 4.709 4.550 0.003 0.000 0.328 26 Y C 1.324 177.259 175.900 0.057 0.000 1.133 26 Y CA 0.443 58.556 58.100 0.022 0.000 1.265 26 Y CB 0.920 39.385 38.460 0.008 0.000 1.218 26 Y HN 0.640 nan 8.280 nan 0.000 0.508 27 Q N 1.790 121.716 119.800 0.210 0.000 2.224 27 Q HA -0.165 4.177 4.340 0.003 0.000 0.203 27 Q C 1.921 178.013 176.000 0.153 0.000 0.970 27 Q CA 1.858 57.754 55.803 0.154 0.000 0.865 27 Q CB -0.063 28.743 28.738 0.114 0.000 0.922 27 Q HN 0.891 nan 8.270 nan 0.000 0.445 28 S N -0.043 115.756 115.700 0.166 0.000 2.382 28 S HA -0.086 4.385 4.470 0.003 0.000 0.228 28 S C 2.134 176.811 174.600 0.129 0.000 1.027 28 S CA 1.230 59.494 58.200 0.107 0.000 0.991 28 S CB -0.531 62.703 63.200 0.055 0.000 0.823 28 S HN 0.448 nan 8.310 nan 0.000 0.469 29 A N 2.273 125.209 122.820 0.192 0.000 1.908 29 A HA 0.024 4.346 4.320 0.003 0.000 0.218 29 A C 2.222 179.978 177.584 0.286 0.000 1.181 29 A CA 1.599 53.781 52.037 0.241 0.000 0.627 29 A CB -0.809 18.352 19.000 0.269 0.000 0.818 29 A HN 0.508 nan 8.150 nan 0.000 0.445 30 I N 0.866 121.594 120.570 0.264 0.000 2.151 30 I HA -0.284 3.888 4.170 0.003 0.000 0.243 30 I C 2.262 178.463 176.117 0.139 0.000 1.080 30 I CA 1.566 62.992 61.300 0.209 0.000 1.339 30 I CB -1.839 36.270 38.000 0.180 0.000 1.039 30 I HN 0.587 nan 8.210 nan 0.000 0.409 31 N N 0.846 119.623 118.700 0.128 0.000 2.018 31 N HA -0.232 4.510 4.740 0.003 0.000 0.196 31 N C 1.782 177.343 175.510 0.085 0.000 1.043 31 N CA 1.486 54.589 53.050 0.088 0.000 0.856 31 N CB 0.145 38.666 38.487 0.058 0.000 1.042 31 N HN 0.301 nan 8.380 nan 0.000 0.423 32 K N 0.721 121.172 120.400 0.085 0.000 2.026 32 K HA -0.071 4.250 4.320 0.003 0.000 0.208 32 K C 2.176 178.847 176.600 0.119 0.000 1.048 32 K CA 1.103 57.443 56.287 0.088 0.000 0.929 32 K CB -0.580 31.971 32.500 0.084 0.000 0.713 32 K HN 0.277 nan 8.250 nan 0.000 0.439 33 A N 1.791 124.684 122.820 0.121 0.000 1.940 33 A HA -0.149 4.173 4.320 0.003 0.000 0.219 33 A C 2.305 179.899 177.584 0.016 0.000 1.176 33 A CA 1.383 53.448 52.037 0.046 0.000 0.631 33 A CB -0.636 18.336 19.000 -0.047 0.000 0.814 33 A HN 0.211 nan 8.150 nan 0.000 0.446 34 I N -1.883 118.718 120.570 0.052 0.000 2.233 34 I HA -0.203 3.968 4.170 0.003 0.000 0.243 34 I C 2.399 178.582 176.117 0.111 0.000 1.093 34 I CA 1.189 62.524 61.300 0.058 0.000 1.380 34 I CB -0.500 37.548 38.000 0.080 0.000 1.067 34 I HN 0.433 nan 8.210 nan 0.000 0.413 35 H N 0.281 119.360 119.070 0.016 0.000 2.489 35 H HA -0.076 4.482 4.556 0.003 0.000 0.293 35 H C 1.987 177.323 175.328 0.012 0.000 1.066 35 H CA 1.062 57.120 56.048 0.016 0.000 1.305 35 H CB 0.325 30.101 29.762 0.022 0.000 1.386 35 H HN 0.361 nan 8.280 nan 0.000 0.551 36 A N -0.165 122.730 122.820 0.125 0.000 2.275 36 A HA 0.247 4.568 4.320 0.003 0.000 0.212 36 A C 1.823 179.424 177.584 0.027 0.000 1.201 36 A CA 0.818 52.898 52.037 0.072 0.000 0.843 36 A CB -0.043 19.003 19.000 0.076 0.000 0.873 36 A HN 0.474 nan 8.150 nan 0.000 0.492 37 G N -0.105 108.700 108.800 0.008 0.000 2.176 37 G HA2 -0.285 3.677 3.960 0.003 0.000 0.252 37 G HA3 -0.285 3.677 3.960 0.003 0.000 0.252 37 G C 0.203 175.093 174.900 -0.016 0.000 1.024 37 G CA 0.272 45.365 45.100 -0.011 0.000 0.755 37 G HN 0.657 nan 8.290 nan 0.000 0.507 38 R N -0.012 120.469 120.500 -0.031 0.000 2.570 38 R HA 0.221 4.563 4.340 0.003 0.000 0.277 38 R C 0.436 176.692 176.300 -0.072 0.000 1.039 38 R CA -0.045 56.022 56.100 -0.055 0.000 1.065 38 R CB 0.425 30.665 30.300 -0.099 0.000 0.964 38 R HN 0.019 nan 8.270 nan 0.000 0.428 39 K N 4.227 124.608 120.400 -0.032 0.000 2.480 39 K HA 0.154 4.475 4.320 0.003 0.000 0.241 39 K C 0.050 176.678 176.600 0.045 0.000 1.261 39 K CA 0.249 56.544 56.287 0.013 0.000 1.193 39 K CB -0.518 32.006 32.500 0.040 0.000 1.598 39 K HN 0.456 nan 8.250 nan 0.000 0.278 40 I N 2.347 122.872 120.570 -0.075 0.000 2.353 40 I HA 0.322 4.494 4.170 0.003 0.000 0.293 40 I C -0.013 176.104 176.117 -0.001 0.000 0.992 40 I CA -0.979 60.205 61.300 -0.194 0.000 1.268 40 I CB 0.466 38.114 38.000 -0.587 0.000 1.387 40 I HN 0.194 nan 8.210 nan 0.000 0.478 41 F N 5.333 125.213 119.950 -0.118 0.000 2.613 41 F HA 0.815 5.343 4.527 0.002 0.000 0.314 41 F C -1.772 173.997 175.800 -0.051 0.000 1.075 41 F CA -1.273 56.687 58.000 -0.067 0.000 0.945 41 F CB 0.853 39.834 39.000 -0.032 0.000 1.310 41 F HN 0.065 nan 8.300 nan 0.000 0.467 42 L N 1.345 122.578 121.223 0.017 0.000 2.333 42 L HA 0.780 5.121 4.340 0.003 0.000 0.269 42 L C -0.061 176.853 176.870 0.074 0.000 1.010 42 L CA -0.412 54.361 54.840 -0.112 0.000 0.818 42 L CB 2.435 44.340 42.059 -0.257 0.000 1.306 42 L HN 0.941 nan 8.230 nan 0.000 0.430 43 T N -0.245 114.338 114.554 0.048 0.000 2.829 43 T HA 0.747 5.098 4.350 0.003 0.000 0.280 43 T C -0.554 174.195 174.700 0.080 0.000 0.999 43 T CA -0.665 61.513 62.100 0.130 0.000 0.983 43 T CB 1.113 70.084 68.868 0.171 0.000 0.968 43 T HN 0.177 nan 8.240 nan 0.000 0.446 44 I N 3.432 124.058 120.570 0.092 0.000 2.354 44 I HA 0.419 4.591 4.170 0.003 0.000 0.292 44 I C -0.034 176.126 176.117 0.072 0.000 0.989 44 I CA -1.246 60.094 61.300 0.066 0.000 1.188 44 I CB 0.960 39.021 38.000 0.101 0.000 1.342 44 I HN 0.681 nan 8.210 nan 0.000 0.457 45 N N 3.886 122.618 118.700 0.053 0.000 2.466 45 N HA 0.394 5.135 4.740 0.003 0.000 0.294 45 N C 0.994 176.530 175.510 0.043 0.000 1.129 45 N CA -0.439 52.650 53.050 0.064 0.000 0.931 45 N CB 1.979 40.522 38.487 0.094 0.000 1.193 45 N HN 0.662 nan 8.380 nan 0.000 0.500 46 A N 0.737 123.583 122.820 0.044 0.000 2.032 46 A HA -0.216 4.106 4.320 0.003 0.000 0.221 46 A C 1.101 178.699 177.584 0.022 0.000 1.165 46 A CA 1.846 53.903 52.037 0.033 0.000 0.645 46 A CB -0.503 18.516 19.000 0.031 0.000 0.807 46 A HN 0.775 nan 8.150 nan 0.000 0.453 47 D N -2.380 118.033 120.400 0.021 0.000 2.349 47 D HA 0.302 4.944 4.640 0.003 0.000 0.224 47 D C 1.112 177.408 176.300 -0.007 0.000 1.029 47 D CA 0.812 54.818 54.000 0.010 0.000 0.879 47 D CB -0.606 40.203 40.800 0.016 0.000 0.906 47 D HN 0.759 nan 8.370 nan 0.000 0.528 48 G N 0.022 108.816 108.800 -0.011 0.000 2.141 48 G HA2 -0.258 3.704 3.960 0.003 0.000 0.242 48 G HA3 -0.258 3.704 3.960 0.003 0.000 0.242 48 G C 0.253 175.100 174.900 -0.088 0.000 0.982 48 G CA 0.238 45.315 45.100 -0.039 0.000 0.662 48 G HN 0.796 nan 8.290 nan 0.000 0.527 49 S N -0.688 114.957 115.700 -0.091 0.000 2.537 49 S HA 0.743 5.215 4.470 0.003 0.000 0.275 49 S C -0.046 174.354 174.600 -0.332 0.000 1.272 49 S CA -0.435 57.627 58.200 -0.231 0.000 1.050 49 S CB 2.746 65.877 63.200 -0.115 0.000 0.961 49 S HN 1.008 nan 8.310 nan 0.000 0.496 50 V N 3.829 123.412 119.914 -0.552 0.000 2.495 50 V HA 0.538 4.660 4.120 0.003 0.000 0.298 50 V C -1.201 174.431 176.094 -0.770 0.000 1.031 50 V CA -0.632 61.381 62.300 -0.479 0.000 0.871 50 V CB 0.518 32.134 31.823 -0.345 0.000 0.988 50 V HN 0.958 nan 8.190 nan 0.000 0.432 51 Y N 1.730 121.971 120.300 -0.099 0.000 2.581 51 Y HA 0.805 5.356 4.550 0.002 0.000 0.345 51 Y C 0.219 176.032 175.900 -0.145 0.000 1.036 51 Y CA -0.897 57.146 58.100 -0.096 0.000 1.042 51 Y CB 2.264 40.681 38.460 -0.071 0.000 1.289 51 Y HN 0.707 nan 8.280 nan 0.000 0.471 52 A N 1.504 124.360 122.820 0.060 0.000 2.350 52 A HA 0.835 5.157 4.320 0.003 0.000 0.324 52 A C -1.009 176.486 177.584 -0.148 0.000 1.118 52 A CA -0.585 51.408 52.037 -0.074 0.000 0.783 52 A CB 1.204 20.299 19.000 0.159 0.000 1.236 52 A HN 0.815 nan 8.150 nan 0.000 0.457 53 E N 0.136 120.020 120.200 -0.527 0.000 2.393 53 E HA 0.515 4.867 4.350 0.003 0.000 0.273 53 E C -1.329 174.999 176.600 -0.454 0.000 0.918 53 E CA -0.638 55.474 56.400 -0.481 0.000 0.773 53 E CB 2.592 31.939 29.700 -0.588 0.000 1.275 53 E HN 0.701 nan 8.360 nan 0.000 0.451 54 E N 1.196 121.350 120.200 -0.077 0.000 2.272 54 E HA 0.344 4.696 4.350 0.003 0.000 0.269 54 E C -1.486 175.208 176.600 0.157 0.000 0.877 54 E CA -0.719 55.710 56.400 0.048 0.000 0.755 54 E CB 1.923 31.656 29.700 0.054 0.000 1.192 54 E HN 0.174 nan 8.360 nan 0.000 0.422 55 V N 5.137 125.163 119.914 0.186 0.000 2.385 55 V HA 0.343 4.464 4.120 0.003 0.000 0.269 55 V C -0.171 175.975 176.094 0.086 0.000 1.043 55 V CA 0.134 62.518 62.300 0.141 0.000 0.906 55 V CB 0.354 32.245 31.823 0.113 0.000 0.995 55 V HN 0.661 nan 8.190 nan 0.000 0.467 56 K N 2.934 123.380 120.400 0.077 0.000 2.610 56 K HA 0.360 4.682 4.320 0.003 0.000 0.278 56 K C -0.769 175.864 176.600 0.054 0.000 0.964 56 K CA -0.747 55.577 56.287 0.062 0.000 0.859 56 K CB 1.701 34.242 32.500 0.069 0.000 1.434 56 K HN 0.301 nan 8.250 nan 0.000 0.410 57 D N 1.505 121.930 120.400 0.043 0.000 2.751 57 D HA -0.185 4.457 4.640 0.003 0.000 0.233 57 D C 0.791 177.111 176.300 0.032 0.000 1.149 57 D CA 2.381 56.402 54.000 0.035 0.000 0.682 57 D CB -1.234 39.588 40.800 0.036 0.000 1.068 57 D HN 1.247 nan 8.370 nan 0.000 0.429 58 G N -0.402 108.417 108.800 0.032 0.000 2.162 58 G HA2 -0.313 3.649 3.960 0.003 0.000 0.260 58 G HA3 -0.313 3.649 3.960 0.003 0.000 0.260 58 G C 0.099 175.019 174.900 0.033 0.000 0.976 58 G CA 0.929 46.046 45.100 0.028 0.000 0.655 58 G HN 0.602 nan 8.290 nan 0.000 0.533 59 E N -1.336 118.890 120.200 0.043 0.000 2.423 59 E HA 0.696 5.047 4.350 0.003 0.000 0.269 59 E C -0.866 175.778 176.600 0.074 0.000 0.948 59 E CA -1.256 55.175 56.400 0.050 0.000 0.802 59 E CB 2.163 31.890 29.700 0.044 0.000 1.339 59 E HN 0.226 nan 8.360 nan 0.000 0.445 60 V N 1.833 121.799 119.914 0.087 0.000 2.311 60 V HA 0.293 4.414 4.120 0.003 0.000 0.275 60 V C -0.404 175.750 176.094 0.100 0.000 1.022 60 V CA -0.581 61.799 62.300 0.133 0.000 0.830 60 V CB -0.046 31.884 31.823 0.178 0.000 1.012 60 V HN 0.550 nan 8.190 nan 0.000 0.452 61 K N 5.206 125.661 120.400 0.091 0.000 2.306 61 K HA 0.771 5.092 4.320 0.003 0.000 0.236 61 K C -3.025 173.607 176.600 0.053 0.000 1.013 61 K CA -2.261 54.063 56.287 0.063 0.000 0.857 61 K CB 1.520 34.058 32.500 0.063 0.000 1.214 61 K HN 0.196 nan 8.250 nan 0.000 0.449 62 P HA 0.149 nan 4.420 nan 0.000 0.276 62 P C -1.548 175.833 177.300 0.136 0.000 1.252 62 P CA -0.349 62.776 63.100 0.042 0.000 0.802 62 P CB 0.391 32.088 31.700 -0.004 0.000 1.035 63 W N 3.281 124.533 121.300 -0.081 0.000 3.042 63 W HA 0.424 5.085 4.660 0.002 0.000 0.337 63 W C -2.586 173.907 176.519 -0.044 0.000 1.086 63 W CA -1.498 55.812 57.345 -0.058 0.000 1.236 63 W CB 1.559 30.975 29.460 -0.073 0.000 1.381 63 W HN 0.313 nan 8.180 nan 0.000 0.472 64 P HA 0.548 nan 4.420 nan 0.000 0.325 64 P C -0.694 176.393 177.300 -0.355 0.000 1.298 64 P CA -0.338 62.191 63.100 -0.952 0.000 0.771 64 P CB 1.438 32.339 31.700 -1.331 0.000 1.389 65 S N 0.000 115.543 115.700 -0.261 0.000 0.000 65 S HA 0.000 4.472 4.470 0.003 0.000 0.000 65 S CA 0.000 58.124 58.200 -0.127 0.000 0.000 65 S CB 0.000 63.163 63.200 -0.061 0.000 0.000 65 S HN 0.000 nan 8.310 nan 0.000 0.000