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 2wwq_1_0 DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.603 174.600 0.006 0.000 0.000 1 S CA 0.000 58.203 58.200 0.006 0.000 0.000 1 S CB 0.000 63.203 63.200 0.004 0.000 0.000 2 R N 1.953 122.455 120.500 0.005 0.000 3.863 2 R HA 0.345 4.685 4.340 -0.000 0.000 0.304 2 R C -0.285 176.022 176.300 0.012 0.000 1.485 2 R CA 0.008 56.110 56.100 0.003 0.000 1.355 2 R CB 0.571 30.869 30.300 -0.003 0.000 1.457 2 R HN 0.355 nan 8.270 nan 0.000 0.669 3 V N -3.389 116.534 119.914 0.016 0.000 2.732 3 V HA 0.232 4.351 4.120 -0.000 0.000 0.310 3 V C 1.156 177.266 176.094 0.027 0.000 1.053 3 V CA -1.053 61.260 62.300 0.021 0.000 0.957 3 V CB 1.643 33.478 31.823 0.020 0.000 1.018 3 V HN 0.390 nan 8.190 nan 0.000 0.452 4 C N 2.127 121.445 119.300 0.030 0.000 2.475 4 C HA 0.106 4.566 4.460 -0.000 0.000 0.279 4 C C 1.913 176.927 174.990 0.040 0.000 1.322 4 C CA 1.474 60.514 59.018 0.038 0.000 1.734 4 C CB -1.423 26.338 27.740 0.034 0.000 2.005 4 C HN 1.124 nan 8.230 nan 0.000 0.495 5 Q N -1.655 118.164 119.800 0.031 0.000 2.374 5 Q HA -0.185 4.155 4.340 -0.000 0.000 0.218 5 Q C 0.843 176.854 176.000 0.018 0.000 0.691 5 Q CA 1.004 56.824 55.803 0.029 0.000 1.340 5 Q CB -1.540 27.221 28.738 0.039 0.000 1.498 5 Q HN 0.636 nan 8.270 nan 0.000 0.739 6 V N -1.414 118.506 119.914 0.009 0.000 3.379 6 V HA 0.042 4.162 4.120 -0.000 0.000 0.249 6 V C 1.618 177.709 176.094 -0.005 0.000 1.184 6 V CA 1.745 64.038 62.300 -0.012 0.000 1.106 6 V CB 1.016 32.823 31.823 -0.028 0.000 0.826 6 V HN 0.574 nan 8.190 nan 0.000 0.465 7 T N -4.712 109.845 114.554 0.005 0.000 3.207 7 T HA 0.314 4.664 4.350 -0.000 0.000 0.277 7 T C 1.207 175.914 174.700 0.011 0.000 0.865 7 T CA 0.698 62.801 62.100 0.005 0.000 0.857 7 T CB 0.610 69.481 68.868 0.004 0.000 1.240 7 T HN 1.201 nan 8.240 nan 0.000 0.618 8 G N 2.563 111.373 108.800 0.016 0.000 2.401 8 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.283 8 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.283 8 G C -0.445 174.466 174.900 0.019 0.000 1.117 8 G CA -0.268 44.843 45.100 0.018 0.000 1.051 8 G HN 0.705 nan 8.290 nan 0.000 0.510 9 K N 0.571 120.984 120.400 0.022 0.000 2.349 9 K HA 0.328 4.648 4.320 -0.000 0.000 0.289 9 K C 1.072 177.688 176.600 0.027 0.000 1.064 9 K CA -0.184 56.118 56.287 0.024 0.000 0.947 9 K CB 0.817 33.334 32.500 0.029 0.000 1.007 9 K HN 0.467 nan 8.250 nan 0.000 0.478 10 R N 2.962 123.477 120.500 0.026 0.000 2.500 10 R HA 0.216 4.556 4.340 -0.000 0.000 0.275 10 R C -2.194 174.130 176.300 0.040 0.000 1.051 10 R CA -1.929 54.188 56.100 0.028 0.000 1.088 10 R CB 0.033 30.348 30.300 0.024 0.000 1.063 10 R HN 0.407 nan 8.270 nan 0.000 0.511 11 P HA -0.054 nan 4.420 nan 0.000 0.261 11 P C 0.001 177.350 177.300 0.083 0.000 1.203 11 P CA 0.025 63.164 63.100 0.064 0.000 0.767 11 P CB 0.273 31.997 31.700 0.041 0.000 0.785 12 V N 2.025 122.016 119.914 0.128 0.000 3.385 12 V HA 0.699 4.819 4.120 -0.000 0.000 0.301 12 V C 0.462 176.684 176.094 0.213 0.000 1.082 12 V CA -0.112 62.270 62.300 0.137 0.000 1.085 12 V CB 0.689 32.568 31.823 0.092 0.000 1.152 12 V HN 0.711 nan 8.190 nan 0.000 0.465 13 T N -1.977 112.698 114.554 0.202 0.000 2.831 13 T HA 0.961 5.311 4.350 -0.000 0.000 0.287 13 T C 0.010 174.860 174.700 0.250 0.000 1.070 13 T CA -0.276 61.935 62.100 0.185 0.000 1.010 13 T CB 1.415 70.331 68.868 0.080 0.000 1.264 13 T HN 2.300 nan 8.240 nan 0.000 0.532 14 G N 0.059 108.981 108.800 0.203 0.000 2.337 14 G HA2 0.361 4.321 3.960 -0.000 0.000 0.298 14 G HA3 0.361 4.321 3.960 -0.000 0.000 0.298 14 G C -2.035 172.964 174.900 0.164 0.000 1.335 14 G CA -1.180 44.038 45.100 0.197 0.000 0.875 14 G HN 0.931 nan 8.290 nan 0.000 0.579 15 N N 0.118 118.896 118.700 0.130 0.000 2.492 15 N HA 0.315 5.055 4.740 -0.000 0.000 0.289 15 N C 1.320 176.880 175.510 0.084 0.000 1.133 15 N CA -0.863 52.230 53.050 0.073 0.000 0.961 15 N CB 1.726 40.241 38.487 0.046 0.000 1.186 15 N HN 0.520 nan 8.380 nan 0.000 0.493 16 N N 1.598 120.318 118.700 0.034 0.000 2.028 16 N HA -0.108 4.631 4.740 -0.000 0.000 0.194 16 N C -0.653 174.873 175.510 0.026 0.000 1.050 16 N CA 1.103 54.168 53.050 0.024 0.000 0.848 16 N CB 0.112 38.582 38.487 -0.028 0.000 1.038 16 N HN 0.438 nan 8.380 nan 0.000 0.423 17 R N 0.480 120.982 120.500 0.002 0.000 1.709 17 R HA -0.096 4.244 4.340 -0.000 0.000 0.388 17 R C -0.862 175.409 176.300 -0.048 0.000 1.255 17 R CA 0.144 56.239 56.100 -0.009 0.000 1.080 17 R CB -2.088 28.219 30.300 0.011 0.000 3.200 17 R HN 0.223 nan 8.270 nan 0.000 0.488 18 S N 1.843 117.493 115.700 -0.082 0.000 2.767 18 S HA 0.401 4.871 4.470 -0.000 0.000 0.300 18 S C 1.018 175.541 174.600 -0.129 0.000 1.123 18 S CA -0.949 57.136 58.200 -0.191 0.000 0.992 18 S CB 0.695 63.813 63.200 -0.136 0.000 1.138 18 S HN 0.603 nan 8.310 nan 0.000 0.550 19 H N 0.537 119.614 119.070 0.013 0.000 2.566 19 H HA 0.243 4.799 4.556 -0.000 0.000 0.277 19 H C 0.761 176.094 175.328 0.009 0.000 1.046 19 H CA 0.675 56.729 56.048 0.011 0.000 1.172 19 H CB -0.457 29.311 29.762 0.010 0.000 1.319 19 H HN 0.516 nan 8.280 nan 0.000 0.621 20 A N 0.141 123.008 122.820 0.078 0.000 2.504 20 A HA 0.336 4.656 4.320 -0.000 0.000 0.263 20 A C 0.645 178.243 177.584 0.022 0.000 0.885 20 A CA -0.414 51.652 52.037 0.049 0.000 1.086 20 A CB -0.032 18.995 19.000 0.046 0.000 1.203 20 A HN 0.262 nan 8.150 nan 0.000 0.496 21 L N -0.675 120.554 121.223 0.010 0.000 3.610 21 L HA -0.189 4.151 4.340 -0.000 0.000 0.425 21 L C -0.761 176.108 176.870 -0.002 0.000 1.254 21 L CA 0.310 55.154 54.840 0.005 0.000 0.874 21 L CB -2.352 39.715 42.059 0.014 0.000 1.932 21 L HN 0.558 nan 8.230 nan 0.000 0.790 22 N N 0.976 119.667 118.700 -0.015 0.000 2.546 22 N HA 0.635 5.374 4.740 -0.000 0.000 0.238 22 N C 0.431 175.932 175.510 -0.016 0.000 0.984 22 N CA 0.235 53.277 53.050 -0.013 0.000 0.935 22 N CB 1.446 39.922 38.487 -0.018 0.000 1.122 22 N HN 0.412 nan 8.380 nan 0.000 0.510 23 A N 2.003 124.820 122.820 -0.005 0.000 2.498 23 A HA 0.494 4.814 4.320 -0.000 0.000 0.239 23 A C 0.524 178.105 177.584 -0.005 0.000 1.068 23 A CA 0.308 52.346 52.037 0.001 0.000 0.766 23 A CB 0.346 19.351 19.000 0.008 0.000 1.003 23 A HN 0.499 nan 8.150 nan 0.000 0.497 24 T N 2.330 116.880 114.554 -0.006 0.000 3.709 24 T HA 0.268 4.618 4.350 -0.000 0.000 0.378 24 T C -0.887 173.802 174.700 -0.017 0.000 1.352 24 T CA -0.834 61.257 62.100 -0.014 0.000 1.144 24 T CB 0.255 69.109 68.868 -0.023 0.000 1.289 24 T HN 0.690 nan 8.240 nan 0.000 0.476 25 K N 2.901 123.293 120.400 -0.013 0.000 2.561 25 K HA 0.110 4.430 4.320 -0.000 0.000 0.280 25 K C 0.917 177.482 176.600 -0.060 0.000 0.975 25 K CA 0.317 56.592 56.287 -0.019 0.000 1.024 25 K CB 0.556 33.050 32.500 -0.009 0.000 0.883 25 K HN 0.745 nan 8.250 nan 0.000 0.496 26 R N 0.374 120.810 120.500 -0.107 0.000 2.467 26 R HA 0.151 4.491 4.340 -0.000 0.000 0.253 26 R C -0.644 175.500 176.300 -0.261 0.000 0.910 26 R CA -0.474 55.519 56.100 -0.178 0.000 1.167 26 R CB -0.189 29.987 30.300 -0.206 0.000 1.748 26 R HN 0.678 nan 8.270 nan 0.000 0.465 27 R N 0.196 120.537 120.500 -0.266 0.000 1.181 27 R HA -0.124 4.216 4.340 -0.000 0.000 0.422 27 R C -1.550 174.503 176.300 -0.412 0.000 1.335 27 R CA 0.626 56.595 56.100 -0.218 0.000 1.047 27 R CB -1.267 28.965 30.300 -0.112 0.000 3.189 27 R HN 0.131 nan 8.270 nan 0.000 0.504 28 F N 4.161 124.108 119.950 -0.004 0.000 2.332 28 F HA 0.429 4.956 4.527 0.000 0.000 0.368 28 F C 0.698 176.497 175.800 -0.002 0.000 1.110 28 F CA -0.650 57.349 58.000 -0.002 0.000 1.087 28 F CB 1.081 40.081 39.000 0.000 0.000 1.235 28 F HN 0.172 nan 8.300 nan 0.000 0.470 29 L N 5.189 126.459 121.223 0.078 0.000 2.309 29 L HA 0.557 4.897 4.340 -0.000 0.000 0.282 29 L C -1.987 174.922 176.870 0.065 0.000 1.036 29 L CA -1.980 52.886 54.840 0.043 0.000 0.806 29 L CB 0.816 42.871 42.059 -0.007 0.000 1.220 29 L HN 0.360 nan 8.230 nan 0.000 0.429 30 P HA 0.166 nan 4.420 nan 0.000 0.274 30 P C -0.214 177.098 177.300 0.019 0.000 1.264 30 P CA -0.280 62.848 63.100 0.047 0.000 0.795 30 P CB 0.650 32.373 31.700 0.039 0.000 1.064 31 N N -0.653 118.064 118.700 0.028 0.000 2.124 31 N HA 0.108 4.848 4.740 -0.000 0.000 0.188 31 N C -0.423 174.951 175.510 -0.226 0.000 1.045 31 N CA 0.210 53.258 53.050 -0.003 0.000 0.846 31 N CB -0.405 38.191 38.487 0.182 0.000 1.020 31 N HN 0.213 nan 8.380 nan 0.000 0.432 32 L N 1.168 122.288 121.223 -0.172 0.000 2.041 32 L HA -0.199 4.141 4.340 -0.000 0.000 0.469 32 L C -1.416 175.126 176.870 -0.547 0.000 1.003 32 L CA 0.447 55.164 54.840 -0.205 0.000 1.241 32 L CB -0.799 41.194 42.059 -0.111 0.000 1.215 32 L HN 0.574 nan 8.230 nan 0.000 0.624 33 H N 1.557 120.662 119.070 0.059 0.000 3.038 33 H HA 0.275 4.831 4.556 -0.000 0.000 0.362 33 H C -0.830 174.535 175.328 0.061 0.000 1.167 33 H CA -0.831 55.247 56.048 0.051 0.000 1.197 33 H CB 2.037 31.837 29.762 0.063 0.000 1.840 33 H HN 0.470 nan 8.280 nan 0.000 0.540 34 S N 1.767 117.536 115.700 0.115 0.000 2.414 34 S HA 0.077 4.547 4.470 -0.000 0.000 0.290 34 S C -0.087 174.533 174.600 0.033 0.000 1.160 34 S CA -0.022 58.221 58.200 0.071 0.000 1.069 34 S CB -0.554 62.649 63.200 0.005 0.000 1.012 34 S HN 0.427 nan 8.310 nan 0.000 0.510 35 H N 2.408 121.430 119.070 -0.081 0.000 2.489 35 H HA 0.352 4.908 4.556 -0.000 0.000 0.343 35 H C -0.064 175.009 175.328 -0.424 0.000 1.086 35 H CA -0.895 54.942 56.048 -0.351 0.000 1.198 35 H CB 0.620 30.030 29.762 -0.586 0.000 1.490 35 H HN 0.432 nan 8.280 nan 0.000 0.504 36 R N 5.517 125.738 120.500 -0.464 0.000 2.612 36 R HA 0.111 4.451 4.340 -0.000 0.000 0.273 36 R C -0.879 175.455 176.300 0.058 0.000 1.376 36 R CA -0.139 55.828 56.100 -0.222 0.000 1.171 36 R CB -0.295 29.637 30.300 -0.613 0.000 1.151 36 R HN 0.338 nan 8.270 nan 0.000 0.560 37 F N 1.088 121.288 119.950 0.417 0.000 2.370 37 F HA 0.230 4.757 4.527 -0.000 0.000 0.324 37 F C 0.726 176.812 175.800 0.477 0.000 1.116 37 F CA -0.565 57.697 58.000 0.436 0.000 1.123 37 F CB 0.935 40.090 39.000 0.259 0.000 1.238 37 F HN 0.384 nan 8.300 nan 0.000 0.536 38 W N 3.791 125.321 121.300 0.382 0.000 2.298 38 W HA 0.358 5.018 4.660 -0.000 0.000 0.327 38 W C 0.017 176.609 176.519 0.122 0.000 0.988 38 W CA -0.781 56.661 57.345 0.163 0.000 1.448 38 W CB 0.990 30.485 29.460 0.059 0.000 1.243 38 W HN 0.350 nan 8.180 nan 0.000 0.388 39 V N 4.558 124.304 119.914 -0.280 0.000 2.222 39 V HA -0.355 3.764 4.120 -0.000 0.000 0.252 39 V C 1.562 177.523 176.094 -0.222 0.000 1.060 39 V CA 2.900 65.062 62.300 -0.231 0.000 1.027 39 V CB -0.954 30.690 31.823 -0.297 0.000 0.644 39 V HN 0.807 nan 8.190 nan 0.000 0.448 40 E N -1.888 118.001 120.200 -0.518 0.000 4.129 40 E HA -0.228 4.122 4.350 -0.000 0.000 0.354 40 E C 1.062 177.608 176.600 -0.090 0.000 0.673 40 E CA 0.823 57.134 56.400 -0.148 0.000 1.347 40 E CB -1.334 28.465 29.700 0.166 0.000 1.722 40 E HN 0.570 nan 8.360 nan 0.000 0.410 41 S N -1.287 114.329 115.700 -0.140 0.000 2.819 41 S HA 0.214 4.684 4.470 -0.000 0.000 0.249 41 S C 0.497 175.037 174.600 -0.100 0.000 1.030 41 S CA -0.041 58.113 58.200 -0.078 0.000 1.052 41 S CB 0.472 63.644 63.200 -0.046 0.000 1.017 41 S HN 0.309 nan 8.310 nan 0.000 0.576 42 E N 0.780 120.873 120.200 -0.177 0.000 2.626 42 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 42 E C -0.761 175.669 176.600 -0.283 0.000 0.950 42 E CA -0.102 56.197 56.400 -0.168 0.000 1.583 42 E CB 0.466 30.093 29.700 -0.121 0.000 1.881 42 E HN 0.149 nan 8.360 nan 0.000 0.979 43 K N 1.503 121.594 120.400 -0.515 0.000 3.372 43 K HA -0.215 4.105 4.320 -0.000 0.000 0.272 43 K C -0.334 175.546 176.600 -1.200 0.000 1.037 43 K CA 0.851 56.615 56.287 -0.872 0.000 0.777 43 K CB -1.487 30.894 32.500 -0.198 0.000 1.347 43 K HN 0.320 nan 8.250 nan 0.000 0.460 44 R N -0.900 118.791 120.500 -1.347 0.000 2.869 44 R HA 0.649 4.989 4.340 -0.000 0.000 0.261 44 R C -1.081 174.815 176.300 -0.675 0.000 1.116 44 R CA -1.085 54.497 56.100 -0.864 0.000 0.979 44 R CB 0.960 31.075 30.300 -0.309 0.000 1.241 44 R HN -0.042 nan 8.270 nan 0.000 0.463 45 F N 0.329 120.236 119.950 -0.071 0.000 2.443 45 F HA 0.468 4.995 4.527 0.000 0.000 0.335 45 F C -0.105 175.697 175.800 0.003 0.000 1.104 45 F CA -1.019 57.035 58.000 0.090 0.000 1.013 45 F CB 2.501 41.596 39.000 0.158 0.000 1.136 45 F HN 0.081 nan 8.300 nan 0.000 0.470 46 V N 2.237 122.303 119.914 0.253 0.000 2.320 46 V HA 0.102 4.221 4.120 -0.000 0.000 0.257 46 V C -0.341 175.840 176.094 0.146 0.000 0.996 46 V CA -0.813 61.533 62.300 0.078 0.000 0.928 46 V CB 0.341 32.124 31.823 -0.067 0.000 1.169 46 V HN 0.793 nan 8.190 nan 0.000 0.475 47 T N 5.207 119.820 114.554 0.098 0.000 2.758 47 T HA 0.308 4.658 4.350 -0.000 0.000 0.281 47 T C -0.088 174.658 174.700 0.076 0.000 0.963 47 T CA 0.620 62.755 62.100 0.060 0.000 1.201 47 T CB -0.116 68.738 68.868 -0.023 0.000 0.906 47 T HN 0.315 nan 8.240 nan 0.000 0.528 48 L N 3.054 124.377 121.223 0.166 0.000 2.354 48 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 48 L C 0.503 177.476 176.870 0.171 0.000 1.005 48 L CA -1.136 53.794 54.840 0.151 0.000 0.819 48 L CB 2.194 44.361 42.059 0.181 0.000 1.311 48 L HN 0.429 nan 8.230 nan 0.000 0.423 49 R N 2.322 122.890 120.500 0.112 0.000 2.196 49 R HA 0.595 4.935 4.340 -0.000 0.000 0.340 49 R C -1.123 175.245 176.300 0.113 0.000 1.043 49 R CA -0.316 55.846 56.100 0.104 0.000 0.883 49 R CB 0.778 31.108 30.300 0.050 0.000 1.078 49 R HN 0.526 nan 8.270 nan 0.000 0.462 50 V N 0.034 120.045 119.914 0.161 0.000 3.114 50 V HA 0.597 4.717 4.120 -0.000 0.000 0.308 50 V C -0.290 175.909 176.094 0.176 0.000 1.168 50 V CA -1.054 61.342 62.300 0.160 0.000 1.015 50 V CB 2.114 34.065 31.823 0.214 0.000 1.050 50 V HN 0.636 nan 8.190 nan 0.000 0.433 51 S N 0.978 116.762 115.700 0.139 0.000 2.713 51 S HA 0.777 5.247 4.470 -0.000 0.000 0.277 51 S C 0.908 175.612 174.600 0.173 0.000 1.168 51 S CA 0.012 58.305 58.200 0.155 0.000 0.994 51 S CB 1.510 64.767 63.200 0.096 0.000 1.054 51 S HN 1.599 nan 8.310 nan 0.000 0.555 52 A N -0.429 122.493 122.820 0.169 0.000 2.470 52 A HA 0.292 4.612 4.320 -0.000 0.000 0.251 52 A C 1.536 179.162 177.584 0.071 0.000 1.245 52 A CA -0.115 51.995 52.037 0.122 0.000 0.932 52 A CB -0.181 18.897 19.000 0.131 0.000 1.037 52 A HN 0.715 nan 8.150 nan 0.000 0.522 53 K N -0.068 120.372 120.400 0.067 0.000 2.128 53 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 53 K C 1.952 178.572 176.600 0.033 0.000 1.050 53 K CA 1.107 57.419 56.287 0.042 0.000 0.966 53 K CB -0.330 32.192 32.500 0.037 0.000 0.759 53 K HN 0.328 nan 8.250 nan 0.000 0.454 54 G N 1.694 110.522 108.800 0.047 0.000 2.442 54 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 54 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 54 G C 1.421 176.323 174.900 0.004 0.000 1.141 54 G CA 0.743 45.860 45.100 0.028 0.000 0.763 54 G HN 0.247 nan 8.290 nan 0.000 0.554 55 M N 0.338 119.963 119.600 0.042 0.000 2.175 55 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 55 M C 2.678 178.978 176.300 -0.000 0.000 1.063 55 M CA 1.019 56.347 55.300 0.048 0.000 1.119 55 M CB -0.356 32.304 32.600 0.099 0.000 1.377 55 M HN 0.198 nan 8.290 nan 0.000 0.415 56 R N -0.762 119.742 120.500 0.006 0.000 2.152 56 R HA -0.103 4.236 4.340 -0.000 0.000 0.232 56 R C 2.034 178.324 176.300 -0.018 0.000 1.117 56 R CA 1.242 57.342 56.100 0.000 0.000 0.981 56 R CB -0.431 29.873 30.300 0.007 0.000 0.870 56 R HN 0.301 nan 8.270 nan 0.000 0.451 57 V N 1.054 120.946 119.914 -0.035 0.000 2.346 57 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 57 V C 2.208 178.259 176.094 -0.072 0.000 1.037 57 V CA 1.452 63.726 62.300 -0.045 0.000 1.029 57 V CB -0.325 31.471 31.823 -0.044 0.000 0.663 57 V HN 0.215 nan 8.190 nan 0.000 0.454 58 I N 0.618 121.108 120.570 -0.135 0.000 2.194 58 I HA -0.281 3.889 4.170 -0.000 0.000 0.246 58 I C 2.218 178.255 176.117 -0.133 0.000 1.093 58 I CA 1.771 62.939 61.300 -0.220 0.000 1.355 58 I CB -0.475 37.218 38.000 -0.510 0.000 1.046 58 I HN 0.356 nan 8.210 nan 0.000 0.413 59 D N 0.413 120.771 120.400 -0.070 0.000 2.183 59 D HA -0.153 4.487 4.640 -0.000 0.000 0.203 59 D C 2.072 178.368 176.300 -0.006 0.000 0.969 59 D CA 1.008 55.004 54.000 -0.006 0.000 0.842 59 D CB -0.116 40.699 40.800 0.026 0.000 0.957 59 D HN 0.118 nan 8.370 nan 0.000 0.484 60 K N 0.981 121.371 120.400 -0.016 0.000 2.305 60 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 60 K C 1.713 178.306 176.600 -0.013 0.000 1.047 60 K CA 0.779 57.061 56.287 -0.009 0.000 0.976 60 K CB 0.275 32.770 32.500 -0.009 0.000 0.765 60 K HN -0.050 nan 8.250 nan 0.000 0.474 61 K N -1.416 118.970 120.400 -0.024 0.000 2.329 61 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 61 K C -0.540 176.047 176.600 -0.021 0.000 1.085 61 K CA 0.683 56.956 56.287 -0.023 0.000 0.961 61 K CB 0.628 33.108 32.500 -0.032 0.000 0.971 61 K HN 0.180 nan 8.250 nan 0.000 0.502 62 G N 0.899 109.682 108.800 -0.028 0.000 2.697 62 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.684 62 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.684 62 G C 0.294 175.177 174.900 -0.028 0.000 1.274 62 G CA -0.380 44.711 45.100 -0.015 0.000 0.806 62 G HN 0.064 nan 8.290 nan 0.000 0.644 63 I N 0.347 120.909 120.570 -0.013 0.000 2.068 63 I HA -0.162 4.008 4.170 -0.000 0.000 0.238 63 I C 1.386 177.495 176.117 -0.014 0.000 1.046 63 I CA 1.621 62.910 61.300 -0.018 0.000 1.306 63 I CB -0.295 37.729 38.000 0.039 0.000 1.023 63 I HN 0.485 nan 8.210 nan 0.000 0.399 64 D N 1.610 122.010 120.400 -0.000 0.000 2.941 64 D HA 0.052 4.692 4.640 -0.000 0.000 0.236 64 D C 0.688 176.982 176.300 -0.010 0.000 1.147 64 D CA 0.465 54.464 54.000 -0.001 0.000 0.975 64 D CB 0.149 40.945 40.800 -0.007 0.000 1.162 64 D HN 0.513 nan 8.370 nan 0.000 0.444 65 T N -2.418 112.129 114.554 -0.013 0.000 3.421 65 T HA -0.028 4.322 4.350 -0.000 0.000 0.277 65 T C 1.857 176.545 174.700 -0.019 0.000 0.867 65 T CA -0.193 61.897 62.100 -0.018 0.000 0.957 65 T CB 0.336 69.192 68.868 -0.021 0.000 1.225 65 T HN 0.057 nan 8.240 nan 0.000 0.544 66 V N 2.205 122.101 119.914 -0.029 0.000 2.488 66 V HA 0.119 4.239 4.120 -0.000 0.000 0.246 66 V C 2.268 178.371 176.094 0.014 0.000 1.046 66 V CA 1.364 63.646 62.300 -0.030 0.000 1.053 66 V CB -0.611 31.160 31.823 -0.086 0.000 0.679 66 V HN 0.375 nan 8.190 nan 0.000 0.458 67 L N 0.318 121.565 121.223 0.041 0.000 2.362 67 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 67 L C 2.632 179.543 176.870 0.068 0.000 1.134 67 L CA 0.964 55.895 54.840 0.151 0.000 0.807 67 L CB -0.721 41.461 42.059 0.204 0.000 0.927 67 L HN 0.350 nan 8.230 nan 0.000 0.447 68 A N 0.018 122.841 122.820 0.005 0.000 1.877 68 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 68 A C 1.357 178.925 177.584 -0.028 0.000 1.186 68 A CA 1.028 53.044 52.037 -0.034 0.000 0.620 68 A CB -0.265 18.716 19.000 -0.032 0.000 0.822 68 A HN 0.402 nan 8.150 nan 0.000 0.443 69 E N -2.263 117.937 120.200 0.000 0.000 2.855 69 E HA 0.369 4.719 4.350 -0.000 0.000 0.259 69 E C 0.646 177.272 176.600 0.043 0.000 1.390 69 E CA 0.033 56.438 56.400 0.009 0.000 1.069 69 E CB 0.272 29.975 29.700 0.004 0.000 1.172 69 E HN 0.315 nan 8.360 nan 0.000 0.668 70 L N -0.505 120.746 121.223 0.047 0.000 3.530 70 L HA -0.434 3.906 4.340 -0.000 0.000 0.357 70 L C 1.900 178.818 176.870 0.080 0.000 2.051 70 L CA 2.968 57.852 54.840 0.073 0.000 2.804 70 L CB -0.953 41.170 42.059 0.107 0.000 1.640 70 L HN 0.794 nan 8.230 nan 0.000 0.757 71 R N -0.529 120.021 120.500 0.084 0.000 2.062 71 R HA 0.295 4.635 4.340 -0.000 0.000 0.226 71 R C 1.922 178.221 176.300 -0.001 0.000 1.125 71 R CA 1.289 57.415 56.100 0.042 0.000 0.966 71 R CB -0.796 29.467 30.300 -0.062 0.000 0.861 71 R HN 0.484 nan 8.270 nan 0.000 0.433 72 A N 1.371 124.182 122.820 -0.015 0.000 2.121 72 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 72 A C 1.843 179.426 177.584 -0.002 0.000 1.154 72 A CA 0.840 52.867 52.037 -0.016 0.000 0.679 72 A CB -0.242 18.745 19.000 -0.021 0.000 0.795 72 A HN 0.308 nan 8.150 nan 0.000 0.458 73 R N -2.131 118.375 120.500 0.011 0.000 2.397 73 R HA 0.257 4.597 4.340 -0.000 0.000 0.241 73 R C 1.087 177.398 176.300 0.018 0.000 0.914 73 R CA 0.575 56.683 56.100 0.013 0.000 1.071 73 R CB 0.413 30.723 30.300 0.017 0.000 1.116 73 R HN 0.618 nan 8.270 nan 0.000 0.524 74 G N 1.167 109.980 108.800 0.023 0.000 2.179 74 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 74 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 74 G C -0.158 174.760 174.900 0.030 0.000 0.990 74 G CA -0.385 44.728 45.100 0.023 0.000 0.646 74 G HN 0.321 nan 8.290 nan 0.000 0.517 75 E N 0.012 120.236 120.200 0.041 0.000 2.244 75 E HA 0.464 4.814 4.350 -0.000 0.000 0.266 75 E C -0.093 176.548 176.600 0.068 0.000 0.914 75 E CA -0.997 55.430 56.400 0.045 0.000 0.794 75 E CB 1.785 31.509 29.700 0.040 0.000 1.210 75 E HN 0.181 nan 8.360 nan 0.000 0.414 76 K N 2.113 122.550 120.400 0.062 0.000 2.511 76 K HA -0.054 4.266 4.320 -0.000 0.000 0.280 76 K C -0.552 176.110 176.600 0.103 0.000 1.008 76 K CA 0.241 56.573 56.287 0.075 0.000 1.050 76 K CB 0.300 32.826 32.500 0.043 0.000 0.889 76 K HN 0.460 nan 8.250 nan 0.000 0.484 77 Y N 0.000 120.309 120.300 0.015 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.110 58.100 0.017 0.000 0.000 77 Y CB 0.000 38.465 38.460 0.008 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000