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 3gib_1_A DATA FIRST_RESID 6 DATA SEQUENCE SLQDPFLNAL RRERVPVSIY LVNGIKLQGQ IESFDQFVIL LKNTVSQMVY DATA SEQUENCE KHAISTVVPS RPVS 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.601 174.600 0.002 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 6 S CB 0.000 63.203 63.200 0.005 0.000 0.593 7 L N 2.517 123.734 121.223 -0.009 0.000 3.154 7 L HA 0.530 4.869 4.340 -0.002 0.000 0.280 7 L C 1.750 178.617 176.870 -0.005 0.000 1.134 7 L CA 0.878 55.714 54.840 -0.007 0.000 1.037 7 L CB -0.381 41.655 42.059 -0.038 0.000 1.571 7 L HN 0.807 nan 8.230 nan 0.000 0.576 8 Q N 0.065 119.843 119.800 -0.036 0.000 2.046 8 Q HA -0.165 4.174 4.340 -0.002 0.000 0.200 8 Q C 1.104 177.061 176.000 -0.071 0.000 0.975 8 Q CA 2.190 57.956 55.803 -0.063 0.000 0.836 8 Q CB 0.153 28.839 28.738 -0.087 0.000 0.896 8 Q HN 0.558 nan 8.270 nan 0.000 0.428 9 D N 0.138 120.517 120.400 -0.035 0.000 2.078 9 D HA -0.128 4.511 4.640 -0.002 0.000 0.193 9 D C -0.842 175.479 176.300 0.035 0.000 0.990 9 D CA 1.258 55.263 54.000 0.008 0.000 0.827 9 D CB -1.753 39.150 40.800 0.171 0.000 0.975 9 D HN 0.282 nan 8.370 nan 0.000 0.451 10 P HA -0.145 nan 4.420 nan 0.000 0.217 10 P C 1.462 178.803 177.300 0.067 0.000 1.148 10 P CA 0.852 63.998 63.100 0.075 0.000 0.834 10 P CB -0.164 31.578 31.700 0.071 0.000 0.783 11 F N -0.429 119.469 119.950 -0.087 0.000 2.149 11 F HA -0.046 4.480 4.527 -0.000 0.000 0.294 11 F C 1.922 177.641 175.800 -0.135 0.000 1.095 11 F CA 1.245 59.188 58.000 -0.095 0.000 1.276 11 F CB -0.575 38.365 39.000 -0.100 0.000 1.023 11 F HN -0.274 nan 8.300 nan 0.000 0.480 12 L N 0.114 121.243 121.223 -0.155 0.000 2.131 12 L HA -0.157 4.182 4.340 -0.002 0.000 0.206 12 L C 2.200 178.958 176.870 -0.187 0.000 1.087 12 L CA 0.717 55.335 54.840 -0.370 0.000 0.767 12 L CB -0.868 40.685 42.059 -0.844 0.000 0.917 12 L HN 0.125 nan 8.230 nan 0.000 0.441 13 N N 0.458 119.154 118.700 -0.006 0.000 2.137 13 N HA -0.189 4.550 4.740 -0.002 0.000 0.190 13 N C 1.761 177.298 175.510 0.045 0.000 1.017 13 N CA 1.668 54.842 53.050 0.207 0.000 0.859 13 N CB -0.052 38.570 38.487 0.225 0.000 1.002 13 N HN 0.357 nan 8.380 nan 0.000 0.428 14 A N 0.307 123.089 122.820 -0.062 0.000 1.970 14 A HA 0.085 4.404 4.320 -0.002 0.000 0.216 14 A C 2.317 179.820 177.584 -0.135 0.000 1.170 14 A CA 0.408 52.388 52.037 -0.094 0.000 0.645 14 A CB -0.391 18.536 19.000 -0.122 0.000 0.816 14 A HN 0.230 nan 8.150 nan 0.000 0.447 15 L N -0.998 120.093 121.223 -0.221 0.000 2.275 15 L HA -0.108 4.231 4.340 -0.002 0.000 0.215 15 L C 2.685 179.506 176.870 -0.081 0.000 1.119 15 L CA 1.211 55.934 54.840 -0.196 0.000 0.790 15 L CB -0.396 41.491 42.059 -0.287 0.000 0.919 15 L HN 0.464 nan 8.230 nan 0.000 0.443 16 R N 0.531 121.016 120.500 -0.025 0.000 2.054 16 R HA -0.080 4.259 4.340 -0.002 0.000 0.223 16 R C 2.466 178.771 176.300 0.009 0.000 1.176 16 R CA 0.934 57.053 56.100 0.032 0.000 0.934 16 R CB -0.092 30.284 30.300 0.127 0.000 0.828 16 R HN 0.097 nan 8.270 nan 0.000 0.441 17 R N 0.449 120.955 120.500 0.012 0.000 2.140 17 R HA -0.189 4.150 4.340 -0.002 0.000 0.250 17 R C 1.729 178.021 176.300 -0.013 0.000 1.150 17 R CA 2.249 58.349 56.100 -0.000 0.000 0.966 17 R CB -0.162 30.138 30.300 0.001 0.000 0.869 17 R HN 0.469 nan 8.270 nan 0.000 0.445 18 E N -0.158 120.027 120.200 -0.025 0.000 2.479 18 E HA 0.076 4.424 4.350 -0.002 0.000 0.193 18 E C -0.326 176.257 176.600 -0.028 0.000 1.049 18 E CA -0.205 56.177 56.400 -0.029 0.000 0.870 18 E CB 0.364 30.039 29.700 -0.041 0.000 0.944 18 E HN 0.160 nan 8.360 nan 0.000 0.492 19 R N 0.044 120.529 120.500 -0.025 0.000 3.416 19 R HA -0.156 4.183 4.340 -0.002 0.000 0.263 19 R C -0.650 175.635 176.300 -0.026 0.000 1.053 19 R CA 0.203 56.290 56.100 -0.020 0.000 0.705 19 R CB -2.363 27.929 30.300 -0.014 0.000 1.124 19 R HN -0.017 nan 8.270 nan 0.000 0.444 20 V N 0.736 120.627 119.914 -0.039 0.000 2.555 20 V HA 0.204 4.323 4.120 -0.002 0.000 0.286 20 V C -1.487 174.588 176.094 -0.032 0.000 1.044 20 V CA -1.696 60.579 62.300 -0.041 0.000 1.026 20 V CB 0.883 32.667 31.823 -0.065 0.000 0.981 20 V HN 0.001 nan 8.190 nan 0.000 0.480 21 P HA 0.181 nan 4.420 nan 0.000 0.264 21 P C -0.535 176.759 177.300 -0.010 0.000 1.193 21 P CA 0.232 63.323 63.100 -0.014 0.000 0.763 21 P CB 0.584 32.279 31.700 -0.009 0.000 0.810 22 V N 0.580 120.490 119.914 -0.007 0.000 2.769 22 V HA 0.647 4.765 4.120 -0.002 0.000 0.312 22 V C -0.301 175.797 176.094 0.005 0.000 1.061 22 V CA -0.739 61.567 62.300 0.010 0.000 0.931 22 V CB 2.223 34.054 31.823 0.012 0.000 1.010 22 V HN 0.312 nan 8.190 nan 0.000 0.433 23 S N 4.550 120.270 115.700 0.033 0.000 2.475 23 S HA 0.666 5.135 4.470 -0.002 0.000 0.281 23 S C -0.226 174.390 174.600 0.026 0.000 1.198 23 S CA -0.354 57.829 58.200 -0.027 0.000 1.063 23 S CB 0.661 63.864 63.200 0.005 0.000 0.972 23 S HN 0.670 nan 8.310 nan 0.000 0.486 24 I N 3.887 124.419 120.570 -0.063 0.000 2.330 24 I HA 0.280 4.449 4.170 -0.002 0.000 0.286 24 I C -1.029 175.054 176.117 -0.058 0.000 1.025 24 I CA -0.542 60.765 61.300 0.012 0.000 1.197 24 I CB 0.606 38.611 38.000 0.007 0.000 1.358 24 I HN 0.596 nan 8.210 nan 0.000 0.467 25 Y N 6.241 126.555 120.300 0.023 0.000 2.313 25 Y HA 0.432 4.981 4.550 -0.001 0.000 0.332 25 Y C 0.343 176.257 175.900 0.023 0.000 1.071 25 Y CA -0.457 57.655 58.100 0.021 0.000 1.169 25 Y CB 1.062 39.533 38.460 0.018 0.000 1.192 25 Y HN 0.362 nan 8.280 nan 0.000 0.487 26 L N 2.898 124.208 121.223 0.145 0.000 2.387 26 L HA 0.245 4.583 4.340 -0.002 0.000 0.266 26 L C 1.354 178.290 176.870 0.110 0.000 1.059 26 L CA -0.830 54.073 54.840 0.104 0.000 0.801 26 L CB 1.047 43.148 42.059 0.069 0.000 1.223 26 L HN 0.618 nan 8.230 nan 0.000 0.456 27 V N -1.448 118.521 119.914 0.091 0.000 2.828 27 V HA -0.202 3.917 4.120 -0.002 0.000 0.260 27 V C 1.404 177.538 176.094 0.067 0.000 1.101 27 V CA 1.857 64.203 62.300 0.077 0.000 1.123 27 V CB -1.264 30.604 31.823 0.075 0.000 0.704 27 V HN 1.041 nan 8.190 nan 0.000 0.493 28 N N 0.525 119.266 118.700 0.068 0.000 2.280 28 N HA 0.356 5.095 4.740 -0.002 0.000 0.192 28 N C 1.373 176.922 175.510 0.065 0.000 1.109 28 N CA 0.874 53.959 53.050 0.057 0.000 0.855 28 N CB 0.736 39.252 38.487 0.048 0.000 0.974 28 N HN 0.714 nan 8.380 nan 0.000 0.482 29 G N -0.311 108.544 108.800 0.093 0.000 2.259 29 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 29 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 29 G C -0.272 174.705 174.900 0.128 0.000 1.001 29 G CA -0.024 45.151 45.100 0.126 0.000 0.627 29 G HN 0.214 nan 8.290 nan 0.000 0.501 30 I N 2.237 122.847 120.570 0.065 0.000 2.742 30 I HA 0.177 4.345 4.170 -0.002 0.000 0.287 30 I C 0.895 176.971 176.117 -0.068 0.000 1.186 30 I CA -0.015 61.291 61.300 0.009 0.000 1.417 30 I CB 0.503 38.506 38.000 0.005 0.000 1.377 30 I HN 0.412 nan 8.210 nan 0.000 0.556 31 K N 7.439 127.731 120.400 -0.181 0.000 2.205 31 K HA 0.537 4.856 4.320 -0.002 0.000 0.279 31 K C -1.217 175.216 176.600 -0.278 0.000 1.027 31 K CA -0.493 55.510 56.287 -0.473 0.000 0.932 31 K CB 0.802 32.911 32.500 -0.653 0.000 1.032 31 K HN 0.551 nan 8.250 nan 0.000 0.466 32 L N 4.706 125.767 121.223 -0.270 0.000 2.349 32 L HA 0.309 4.648 4.340 -0.002 0.000 0.278 32 L C -0.298 176.493 176.870 -0.131 0.000 0.996 32 L CA -0.950 53.803 54.840 -0.146 0.000 0.825 32 L CB 1.790 43.797 42.059 -0.086 0.000 1.243 32 L HN 0.641 nan 8.230 nan 0.000 0.412 33 Q N 2.273 122.017 119.800 -0.095 0.000 2.235 33 Q HA 0.753 5.092 4.340 -0.002 0.000 0.250 33 Q C 0.142 176.117 176.000 -0.041 0.000 0.909 33 Q CA -0.221 55.543 55.803 -0.065 0.000 0.910 33 Q CB 2.741 31.447 28.738 -0.053 0.000 1.223 33 Q HN 0.897 nan 8.270 nan 0.000 0.432 34 G N 1.137 109.919 108.800 -0.029 0.000 2.333 34 G HA2 0.160 4.118 3.960 -0.002 0.000 0.288 34 G HA3 0.160 4.118 3.960 -0.002 0.000 0.288 34 G C -1.730 173.162 174.900 -0.014 0.000 1.286 34 G CA -0.751 44.337 45.100 -0.019 0.000 0.865 34 G HN 0.428 nan 8.290 nan 0.000 0.506 35 Q N -0.719 119.076 119.800 -0.009 0.000 2.394 35 Q HA 0.585 4.924 4.340 -0.002 0.000 0.273 35 Q C -0.681 175.322 176.000 0.004 0.000 1.089 35 Q CA -0.875 54.924 55.803 -0.006 0.000 0.812 35 Q CB 2.976 31.710 28.738 -0.008 0.000 1.353 35 Q HN 0.480 nan 8.270 nan 0.000 0.438 36 I N 2.260 122.837 120.570 0.012 0.000 2.421 36 I HA -0.064 4.104 4.170 -0.002 0.000 0.291 36 I C 1.172 177.320 176.117 0.052 0.000 1.089 36 I CA 0.356 61.683 61.300 0.045 0.000 1.354 36 I CB 0.605 38.642 38.000 0.063 0.000 1.413 36 I HN 0.732 nan 8.210 nan 0.000 0.513 37 E N 3.875 124.101 120.200 0.044 0.000 2.140 37 E HA 0.074 4.423 4.350 -0.002 0.000 0.191 37 E C 0.287 176.902 176.600 0.025 0.000 0.973 37 E CA 0.448 56.862 56.400 0.023 0.000 0.829 37 E CB 0.475 30.178 29.700 0.005 0.000 0.781 37 E HN 0.571 nan 8.360 nan 0.000 0.466 38 S N -2.197 113.537 115.700 0.058 0.000 2.636 38 S HA 0.590 5.059 4.470 -0.002 0.000 0.266 38 S C -2.013 172.665 174.600 0.130 0.000 1.147 38 S CA -0.458 57.742 58.200 -0.001 0.000 0.815 38 S CB 0.148 63.306 63.200 -0.070 0.000 1.119 38 S HN 0.228 nan 8.310 nan 0.000 0.470 39 F N 0.519 120.454 119.950 -0.025 0.000 2.744 39 F HA 0.791 5.317 4.527 -0.001 0.000 0.311 39 F C -1.099 174.685 175.800 -0.026 0.000 1.144 39 F CA -0.853 57.132 58.000 -0.026 0.000 0.938 39 F CB 0.523 39.514 39.000 -0.015 0.000 1.292 39 F HN 0.608 nan 8.300 nan 0.000 0.444 40 D N -0.298 120.199 120.400 0.162 0.000 2.904 40 D HA 0.209 4.848 4.640 -0.002 0.000 0.290 40 D C 0.663 177.034 176.300 0.118 0.000 1.180 40 D CA -0.271 53.781 54.000 0.086 0.000 1.065 40 D CB 0.390 41.199 40.800 0.015 0.000 1.386 40 D HN 0.748 nan 8.370 nan 0.000 0.599 41 Q N -1.358 118.417 119.800 -0.042 0.000 2.152 41 Q HA -0.135 4.203 4.340 -0.002 0.000 0.206 41 Q C 0.723 176.464 176.000 -0.432 0.000 0.985 41 Q CA 1.884 57.497 55.803 -0.317 0.000 0.863 41 Q CB -0.124 28.265 28.738 -0.582 0.000 0.904 41 Q HN 0.482 nan 8.270 nan 0.000 0.422 42 F N -1.426 118.581 119.950 0.096 0.000 2.752 42 F HA 0.205 4.730 4.527 -0.002 0.000 0.310 42 F C 0.272 176.095 175.800 0.039 0.000 1.097 42 F CA -0.322 57.741 58.000 0.106 0.000 1.238 42 F CB 1.107 40.207 39.000 0.166 0.000 1.061 42 F HN -0.055 nan 8.300 nan 0.000 0.591 43 V N -1.115 118.876 119.914 0.128 0.000 2.962 43 V HA 0.679 4.798 4.120 -0.002 0.000 0.313 43 V C -0.747 175.364 176.094 0.028 0.000 1.099 43 V CA -1.254 61.023 62.300 -0.038 0.000 0.971 43 V CB 2.653 34.335 31.823 -0.235 0.000 1.028 43 V HN 0.007 nan 8.190 nan 0.000 0.430 44 I N 3.264 123.832 120.570 -0.003 0.000 2.474 44 I HA 0.470 4.639 4.170 -0.002 0.000 0.294 44 I C -0.897 175.222 176.117 0.003 0.000 1.005 44 I CA -0.813 60.520 61.300 0.054 0.000 1.113 44 I CB 1.980 40.012 38.000 0.053 0.000 1.289 44 I HN 0.569 nan 8.210 nan 0.000 0.436 45 L N 6.978 128.218 121.223 0.028 0.000 2.261 45 L HA 0.406 4.745 4.340 -0.002 0.000 0.289 45 L C -0.833 176.044 176.870 0.013 0.000 1.059 45 L CA -0.230 54.611 54.840 0.001 0.000 0.816 45 L CB 0.858 42.914 42.059 -0.005 0.000 1.191 45 L HN 0.448 nan 8.230 nan 0.000 0.431 46 L N 5.319 126.541 121.223 -0.001 0.000 2.257 46 L HA 0.450 4.789 4.340 -0.002 0.000 0.290 46 L C -0.393 176.473 176.870 -0.006 0.000 1.044 46 L CA -0.227 54.613 54.840 -0.001 0.000 0.810 46 L CB 0.792 42.846 42.059 -0.008 0.000 1.193 46 L HN 0.524 nan 8.230 nan 0.000 0.425 47 K N 3.858 124.256 120.400 -0.004 0.000 2.253 47 K HA 0.446 4.765 4.320 -0.002 0.000 0.277 47 K C -0.482 176.112 176.600 -0.009 0.000 1.053 47 K CA -0.138 56.145 56.287 -0.007 0.000 0.892 47 K CB 0.650 33.147 32.500 -0.005 0.000 1.102 47 K HN 0.744 nan 8.250 nan 0.000 0.469 48 N N 0.542 119.236 118.700 -0.010 0.000 3.249 48 N HA 0.241 4.980 4.740 -0.002 0.000 0.254 48 N C 0.582 176.086 175.510 -0.010 0.000 1.527 48 N CA -0.084 52.959 53.050 -0.011 0.000 0.919 48 N CB 0.305 38.783 38.487 -0.015 0.000 3.007 48 N HN 0.346 nan 8.380 nan 0.000 0.380 49 T N -0.097 114.452 114.554 -0.009 0.000 2.685 49 T HA -0.057 4.292 4.350 -0.002 0.000 0.268 49 T C 0.506 175.202 174.700 -0.007 0.000 1.034 49 T CA 1.474 63.570 62.100 -0.008 0.000 1.149 49 T CB -0.161 68.703 68.868 -0.007 0.000 0.860 49 T HN 0.183 nan 8.240 nan 0.000 0.449 50 V N -0.622 119.288 119.914 -0.007 0.000 3.130 50 V HA 0.530 4.649 4.120 -0.002 0.000 0.310 50 V C -0.694 175.395 176.094 -0.009 0.000 1.158 50 V CA -0.893 61.403 62.300 -0.007 0.000 1.029 50 V CB 2.427 34.247 31.823 -0.005 0.000 1.057 50 V HN 0.085 nan 8.190 nan 0.000 0.436 51 S N 3.661 119.356 115.700 -0.009 0.000 2.701 51 S HA 0.266 4.735 4.470 -0.002 0.000 0.317 51 S C -0.128 174.463 174.600 -0.014 0.000 1.149 51 S CA -0.313 57.881 58.200 -0.011 0.000 1.052 51 S CB -0.481 62.712 63.200 -0.012 0.000 1.257 51 S HN 0.722 nan 8.310 nan 0.000 0.532 52 Q N 3.331 123.122 119.800 -0.015 0.000 2.221 52 Q HA 0.525 4.864 4.340 -0.002 0.000 0.242 52 Q C -0.375 175.605 176.000 -0.033 0.000 0.940 52 Q CA -0.781 55.011 55.803 -0.018 0.000 0.896 52 Q CB 1.064 29.795 28.738 -0.011 0.000 1.226 52 Q HN 0.541 nan 8.270 nan 0.000 0.463 53 M N 3.028 122.596 119.600 -0.052 0.000 2.088 53 M HA 0.323 4.802 4.480 -0.002 0.000 0.346 53 M C -1.660 174.560 176.300 -0.134 0.000 1.111 53 M CA -0.786 54.449 55.300 -0.110 0.000 1.017 53 M CB 1.191 33.697 32.600 -0.157 0.000 1.568 53 M HN 0.587 nan 8.290 nan 0.000 0.445 54 V N 5.945 125.787 119.914 -0.121 0.000 2.407 54 V HA 0.262 4.381 4.120 -0.002 0.000 0.278 54 V C -0.712 175.281 176.094 -0.168 0.000 1.037 54 V CA -0.632 61.617 62.300 -0.084 0.000 0.900 54 V CB 0.702 32.508 31.823 -0.027 0.000 0.983 54 V HN 0.649 nan 8.190 nan 0.000 0.459 55 Y N 3.427 123.656 120.300 -0.118 0.000 2.377 55 Y HA 0.151 4.700 4.550 -0.002 0.000 0.330 55 Y C 1.582 177.315 175.900 -0.278 0.000 1.108 55 Y CA 0.039 57.973 58.100 -0.276 0.000 1.308 55 Y CB 0.793 38.870 38.460 -0.639 0.000 1.216 55 Y HN 0.589 nan 8.280 nan 0.000 0.518 56 K N 1.450 121.843 120.400 -0.011 0.000 2.097 56 K HA -0.205 4.114 4.320 -0.002 0.000 0.206 56 K C 1.826 178.460 176.600 0.056 0.000 1.049 56 K CA 1.602 57.913 56.287 0.040 0.000 0.933 56 K CB -0.221 32.341 32.500 0.104 0.000 0.717 56 K HN 0.848 nan 8.250 nan 0.000 0.442 57 H N -1.101 118.092 119.070 0.205 0.000 2.543 57 H HA 0.040 4.594 4.556 -0.002 0.000 0.286 57 H C 1.356 176.743 175.328 0.098 0.000 1.037 57 H CA 0.953 57.080 56.048 0.132 0.000 1.250 57 H CB 0.056 29.877 29.762 0.099 0.000 1.373 57 H HN 0.152 nan 8.280 nan 0.000 0.580 58 A N 1.326 124.208 122.820 0.104 0.000 2.303 58 A HA 0.279 4.598 4.320 -0.002 0.000 0.217 58 A C 1.036 178.677 177.584 0.096 0.000 1.205 58 A CA -0.447 51.678 52.037 0.146 0.000 0.875 58 A CB 0.164 19.239 19.000 0.125 0.000 0.910 58 A HN 0.226 nan 8.150 nan 0.000 0.501 59 I N 1.294 121.909 120.570 0.075 0.000 2.371 59 I HA 0.083 4.252 4.170 -0.002 0.000 0.290 59 I C 1.638 177.801 176.117 0.076 0.000 1.028 59 I CA 0.026 61.370 61.300 0.073 0.000 1.345 59 I CB 1.781 39.814 38.000 0.055 0.000 1.407 59 I HN 0.351 nan 8.210 nan 0.000 0.501 60 S N 3.112 118.864 115.700 0.087 0.000 2.412 60 S HA 0.071 4.540 4.470 -0.002 0.000 0.223 60 S C 0.756 175.384 174.600 0.046 0.000 1.048 60 S CA 0.489 58.727 58.200 0.063 0.000 0.954 60 S CB 0.094 63.330 63.200 0.060 0.000 0.840 60 S HN 0.742 nan 8.310 nan 0.000 0.503 61 T N -0.675 113.933 114.554 0.089 0.000 2.916 61 T HA 0.685 5.034 4.350 -0.002 0.000 0.305 61 T C -1.224 173.563 174.700 0.144 0.000 1.119 61 T CA -0.810 61.334 62.100 0.074 0.000 1.008 61 T CB 1.880 70.761 68.868 0.020 0.000 1.129 61 T HN 0.072 nan 8.240 nan 0.000 0.480 62 V N 2.674 122.659 119.914 0.118 0.000 2.313 62 V HA 0.490 4.609 4.120 -0.002 0.000 0.278 62 V C -0.256 175.981 176.094 0.238 0.000 1.017 62 V CA -0.719 61.693 62.300 0.188 0.000 0.823 62 V CB 1.077 33.037 31.823 0.229 0.000 1.010 62 V HN 0.873 nan 8.190 nan 0.000 0.443 63 V N 7.201 127.251 119.914 0.226 0.000 2.347 63 V HA 0.374 4.493 4.120 -0.002 0.000 0.280 63 V C -2.307 173.879 176.094 0.154 0.000 1.021 63 V CA -2.205 60.215 62.300 0.200 0.000 0.847 63 V CB 1.516 33.471 31.823 0.220 0.000 0.990 63 V HN 0.657 nan 8.190 nan 0.000 0.444 64 P HA 0.095 nan 4.420 nan 0.000 0.268 64 P C 0.972 178.305 177.300 0.056 0.000 1.204 64 P CA 0.098 63.231 63.100 0.055 0.000 0.768 64 P CB 0.763 32.478 31.700 0.026 0.000 0.842 65 S N 3.505 119.226 115.700 0.035 0.000 2.406 65 S HA -0.085 4.384 4.470 -0.002 0.000 0.228 65 S C 0.663 175.278 174.600 0.024 0.000 1.020 65 S CA 0.371 58.591 58.200 0.034 0.000 0.965 65 S CB -0.382 62.830 63.200 0.020 0.000 0.798 65 S HN 0.584 nan 8.310 nan 0.000 0.488 66 R N 0.633 121.140 120.500 0.013 0.000 2.744 66 R HA 0.723 5.062 4.340 -0.002 0.000 0.279 66 R C -3.537 172.766 176.300 0.005 0.000 0.977 66 R CA -2.323 53.782 56.100 0.009 0.000 0.906 66 R CB 0.003 30.304 30.300 0.001 0.000 1.197 66 R HN -0.039 nan 8.270 nan 0.000 0.463 67 P HA -0.001 nan 4.420 nan 0.000 0.269 67 P C -0.522 176.773 177.300 -0.008 0.000 1.209 67 P CA -0.515 62.589 63.100 0.008 0.000 0.776 67 P CB 0.517 32.225 31.700 0.012 0.000 0.876 68 V N 2.425 122.330 119.914 -0.015 0.000 2.381 68 V HA 0.133 4.252 4.120 -0.002 0.000 0.257 68 V C 0.537 176.620 176.094 -0.018 0.000 1.057 68 V CA -0.037 62.242 62.300 -0.035 0.000 1.013 68 V CB -1.182 30.603 31.823 -0.064 0.000 1.069 68 V HN 0.847 nan 8.190 nan 0.000 0.484 69 S N 0.000 115.689 115.700 -0.018 0.000 2.498 69 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 69 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 69 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517