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 2dx5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 1 M C 0.000 176.217 176.300 -0.138 0.000 0.000 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.000 1 M CB 0.000 32.543 32.600 -0.096 0.000 0.000 2 Q N 2.594 122.269 119.800 -0.208 0.000 2.304 2 Q HA 0.767 5.103 4.340 -0.007 0.000 0.270 2 Q C -1.272 174.365 176.000 -0.604 0.000 1.035 2 Q CA -0.993 54.621 55.803 -0.314 0.000 0.781 2 Q CB 2.811 31.399 28.738 -0.250 0.000 1.261 2 Q HN 0.830 nan 8.270 nan 0.000 0.444 3 I N -0.008 120.214 120.570 -0.581 0.000 3.076 3 I HA 0.666 4.832 4.170 -0.007 0.000 0.313 3 I C -1.527 174.108 176.117 -0.804 0.000 1.053 3 I CA -1.239 59.621 61.300 -0.733 0.000 1.048 3 I CB 1.350 39.127 38.000 -0.372 0.000 1.264 3 I HN 0.703 nan 8.210 nan 0.000 0.498 4 F N 1.979 121.881 119.950 -0.080 0.000 2.540 4 F HA 0.588 5.115 4.527 0.000 0.000 0.317 4 F C -0.265 175.471 175.800 -0.106 0.000 1.104 4 F CA -1.025 56.929 58.000 -0.076 0.000 0.913 4 F CB 1.847 40.811 39.000 -0.060 0.000 1.170 4 F HN 0.075 nan 8.300 nan 0.000 0.450 5 V N 3.145 123.103 119.914 0.074 0.000 2.326 5 V HA 0.293 4.409 4.120 -0.007 0.000 0.281 5 V C -0.089 176.012 176.094 0.013 0.000 1.015 5 V CA -0.989 61.308 62.300 -0.005 0.000 0.823 5 V CB 1.260 33.073 31.823 -0.017 0.000 1.009 5 V HN 0.680 nan 8.190 nan 0.000 0.436 6 K N 2.941 123.320 120.400 -0.034 0.000 2.218 6 K HA 0.505 4.821 4.320 -0.007 0.000 0.276 6 K C 0.490 177.151 176.600 0.101 0.000 1.022 6 K CA -0.267 56.038 56.287 0.030 0.000 0.946 6 K CB 1.136 33.652 32.500 0.026 0.000 1.000 6 K HN 0.841 nan 8.250 nan 0.000 0.468 7 T N 0.006 114.611 114.554 0.085 0.000 2.912 7 T HA 0.272 4.618 4.350 -0.007 0.000 0.280 7 T C 1.125 175.876 174.700 0.084 0.000 0.989 7 T CA -0.900 61.248 62.100 0.079 0.000 0.995 7 T CB 0.620 69.516 68.868 0.047 0.000 1.077 7 T HN 0.498 nan 8.240 nan 0.000 0.531 8 L N 1.479 122.738 121.223 0.061 0.000 2.693 8 L HA 0.104 4.440 4.340 -0.007 0.000 0.242 8 L C 2.135 179.022 176.870 0.028 0.000 1.157 8 L CA 0.590 55.454 54.840 0.040 0.000 0.929 8 L CB -1.097 40.974 42.059 0.020 0.000 1.103 8 L HN 1.012 nan 8.230 nan 0.000 0.430 9 T N -5.394 109.179 114.554 0.031 0.000 2.990 9 T HA 0.227 4.573 4.350 -0.007 0.000 0.250 9 T C 1.396 176.109 174.700 0.022 0.000 1.041 9 T CA 0.555 62.668 62.100 0.021 0.000 1.010 9 T CB 0.927 69.806 68.868 0.018 0.000 1.003 9 T HN 0.361 nan 8.240 nan 0.000 0.499 10 G N 1.205 110.025 108.800 0.033 0.000 2.159 10 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.227 10 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.227 10 G C -0.023 174.891 174.900 0.023 0.000 0.986 10 G CA -0.114 45.005 45.100 0.031 0.000 0.651 10 G HN 0.627 nan 8.290 nan 0.000 0.523 11 K N 1.190 121.606 120.400 0.026 0.000 2.218 11 K HA 0.583 4.899 4.320 -0.007 0.000 0.276 11 K C -0.400 176.215 176.600 0.025 0.000 1.022 11 K CA 0.179 56.478 56.287 0.020 0.000 0.946 11 K CB 0.689 33.202 32.500 0.021 0.000 1.000 11 K HN 0.107 nan 8.250 nan 0.000 0.468 12 T N 4.722 119.287 114.554 0.018 0.000 2.812 12 T HA 0.427 4.773 4.350 -0.007 0.000 0.282 12 T C -0.239 174.495 174.700 0.056 0.000 0.990 12 T CA -0.693 61.425 62.100 0.031 0.000 0.960 12 T CB 0.708 69.569 68.868 -0.012 0.000 0.948 12 T HN 0.285 nan 8.240 nan 0.000 0.438 13 I N 4.023 124.638 120.570 0.075 0.000 2.312 13 I HA 0.259 4.425 4.170 -0.007 0.000 0.290 13 I C 0.899 177.086 176.117 0.117 0.000 1.008 13 I CA -0.886 60.455 61.300 0.069 0.000 1.226 13 I CB 0.341 38.362 38.000 0.035 0.000 1.371 13 I HN 0.621 nan 8.210 nan 0.000 0.468 14 T N 6.001 120.634 114.554 0.132 0.000 2.723 14 T HA 0.620 4.966 4.350 -0.007 0.000 0.297 14 T C -0.065 174.644 174.700 0.015 0.000 0.925 14 T CA -0.560 61.639 62.100 0.166 0.000 1.030 14 T CB 0.412 69.405 68.868 0.207 0.000 0.905 14 T HN 0.344 nan 8.240 nan 0.000 0.502 15 L N 3.833 125.008 121.223 -0.080 0.000 2.322 15 L HA 0.441 4.776 4.340 -0.007 0.000 0.281 15 L C 0.490 177.274 176.870 -0.144 0.000 1.014 15 L CA -1.062 53.720 54.840 -0.097 0.000 0.815 15 L CB 1.352 43.352 42.059 -0.099 0.000 1.247 15 L HN 0.666 nan 8.230 nan 0.000 0.421 16 E N 4.506 124.647 120.200 -0.097 0.000 2.130 16 E HA 0.485 4.831 4.350 -0.007 0.000 0.284 16 E C -0.508 176.039 176.600 -0.089 0.000 1.018 16 E CA -0.470 55.872 56.400 -0.097 0.000 0.817 16 E CB 1.893 31.556 29.700 -0.062 0.000 1.078 16 E HN 0.377 nan 8.360 nan 0.000 0.396 17 V N -0.673 119.179 119.914 -0.103 0.000 3.165 17 V HA 0.640 4.756 4.120 -0.007 0.000 0.309 17 V C -0.780 175.269 176.094 -0.076 0.000 1.267 17 V CA -1.043 61.206 62.300 -0.085 0.000 1.067 17 V CB 2.342 34.106 31.823 -0.099 0.000 1.082 17 V HN 0.572 nan 8.190 nan 0.000 0.451 18 E N 0.273 120.437 120.200 -0.060 0.000 2.336 18 E HA 0.498 4.844 4.350 -0.007 0.000 0.267 18 E C -2.420 174.154 176.600 -0.044 0.000 0.906 18 E CA -1.878 54.493 56.400 -0.048 0.000 0.781 18 E CB 2.356 32.036 29.700 -0.035 0.000 1.261 18 E HN 0.507 nan 8.360 nan 0.000 0.436 19 P HA -0.108 nan 4.420 nan 0.000 0.221 19 P C 1.176 178.468 177.300 -0.013 0.000 1.150 19 P CA 1.175 64.260 63.100 -0.025 0.000 0.800 19 P CB 0.254 31.942 31.700 -0.019 0.000 0.787 20 S N -2.041 113.650 115.700 -0.015 0.000 2.555 20 S HA -0.040 4.426 4.470 -0.007 0.000 0.230 20 S C 0.493 175.089 174.600 -0.008 0.000 0.978 20 S CA 0.138 58.332 58.200 -0.010 0.000 0.934 20 S CB -1.137 62.056 63.200 -0.012 0.000 0.766 20 S HN 0.066 nan 8.310 nan 0.000 0.533 21 D N 2.855 123.246 120.400 -0.014 0.000 2.382 21 D HA 0.343 4.978 4.640 -0.007 0.000 0.245 21 D C 0.572 176.872 176.300 -0.000 0.000 1.120 21 D CA 0.490 54.481 54.000 -0.015 0.000 0.890 21 D CB 1.124 41.904 40.800 -0.033 0.000 1.201 21 D HN 0.436 nan 8.370 nan 0.000 0.433 22 T N -0.451 114.105 114.554 0.003 0.000 2.902 22 T HA 0.268 4.613 4.350 -0.007 0.000 0.280 22 T C 1.539 176.245 174.700 0.009 0.000 0.992 22 T CA -0.888 61.225 62.100 0.022 0.000 1.015 22 T CB 0.885 69.765 68.868 0.020 0.000 1.044 22 T HN 0.122 nan 8.240 nan 0.000 0.520 23 I N 1.466 122.051 120.570 0.025 0.000 2.252 23 I HA -0.119 4.047 4.170 -0.007 0.000 0.245 23 I C 2.790 178.898 176.117 -0.016 0.000 1.102 23 I CA 1.542 62.834 61.300 -0.013 0.000 1.385 23 I CB -1.084 36.910 38.000 -0.010 0.000 1.064 23 I HN 0.874 nan 8.210 nan 0.000 0.414 24 E N 0.864 121.064 120.200 0.000 0.000 2.150 24 E HA -0.227 4.118 4.350 -0.007 0.000 0.193 24 E C 1.585 178.179 176.600 -0.010 0.000 0.985 24 E CA 1.023 57.421 56.400 -0.003 0.000 0.814 24 E CB -0.952 28.750 29.700 0.004 0.000 0.752 24 E HN 0.508 nan 8.360 nan 0.000 0.466 25 N N 0.867 119.561 118.700 -0.010 0.000 2.069 25 N HA -0.116 4.620 4.740 -0.007 0.000 0.191 25 N C 2.047 177.543 175.510 -0.024 0.000 1.031 25 N CA 1.817 54.858 53.050 -0.015 0.000 0.852 25 N CB 0.057 38.535 38.487 -0.015 0.000 1.018 25 N HN 0.075 nan 8.380 nan 0.000 0.423 26 V N 1.780 121.674 119.914 -0.033 0.000 2.407 26 V HA -0.200 3.916 4.120 -0.007 0.000 0.248 26 V C 2.079 178.151 176.094 -0.038 0.000 1.055 26 V CA 1.518 63.790 62.300 -0.047 0.000 1.049 26 V CB -0.318 31.464 31.823 -0.069 0.000 0.662 26 V HN 0.299 nan 8.190 nan 0.000 0.455 27 K N 0.003 120.386 120.400 -0.029 0.000 2.365 27 K HA 0.009 4.325 4.320 -0.007 0.000 0.199 27 K C 2.189 178.780 176.600 -0.015 0.000 1.045 27 K CA 1.066 57.340 56.287 -0.021 0.000 0.962 27 K CB -0.218 32.273 32.500 -0.015 0.000 0.759 27 K HN 0.501 nan 8.250 nan 0.000 0.469 28 A N 1.999 124.810 122.820 -0.016 0.000 1.897 28 A HA -0.128 4.187 4.320 -0.007 0.000 0.215 28 A C 1.856 179.432 177.584 -0.014 0.000 1.181 28 A CA 1.105 53.135 52.037 -0.012 0.000 0.620 28 A CB -0.078 18.915 19.000 -0.012 0.000 0.821 28 A HN 0.067 nan 8.150 nan 0.000 0.443 29 K N 0.084 120.472 120.400 -0.019 0.000 2.009 29 K HA -0.130 4.186 4.320 -0.007 0.000 0.210 29 K C 1.910 178.501 176.600 -0.015 0.000 1.049 29 K CA 1.351 57.626 56.287 -0.020 0.000 0.929 29 K CB -0.691 31.791 32.500 -0.030 0.000 0.714 29 K HN 0.428 nan 8.250 nan 0.000 0.440 30 I N 1.767 122.327 120.570 -0.016 0.000 2.091 30 I HA -0.347 3.819 4.170 -0.007 0.000 0.240 30 I C 2.703 178.817 176.117 -0.005 0.000 1.046 30 I CA 1.722 63.016 61.300 -0.010 0.000 1.306 30 I CB -1.278 36.715 38.000 -0.010 0.000 1.018 30 I HN 0.388 nan 8.210 nan 0.000 0.404 31 Q N 0.367 120.164 119.800 -0.005 0.000 2.226 31 Q HA -0.206 4.130 4.340 -0.007 0.000 0.204 31 Q C 1.086 177.085 176.000 -0.002 0.000 0.975 31 Q CA 1.323 57.125 55.803 -0.003 0.000 0.866 31 Q CB 0.039 28.775 28.738 -0.003 0.000 0.915 31 Q HN 0.440 nan 8.270 nan 0.000 0.440 32 D N 0.422 120.820 120.400 -0.004 0.000 2.352 32 D HA -0.053 4.583 4.640 -0.007 0.000 0.232 32 D C 0.463 176.762 176.300 -0.002 0.000 1.055 32 D CA 0.743 54.740 54.000 -0.004 0.000 0.891 32 D CB 0.270 41.067 40.800 -0.006 0.000 0.897 32 D HN 0.533 nan 8.370 nan 0.000 0.529 33 K N -1.484 118.916 120.400 -0.001 0.000 2.612 33 K HA 0.189 4.505 4.320 -0.007 0.000 0.199 33 K C 0.650 177.252 176.600 0.004 0.000 1.520 33 K CA -0.247 56.041 56.287 0.002 0.000 1.039 33 K CB 0.724 33.225 32.500 0.003 0.000 1.286 33 K HN -0.257 nan 8.250 nan 0.000 0.622 34 E N 0.383 120.585 120.200 0.004 0.000 2.665 34 E HA 0.151 4.496 4.350 -0.007 0.000 0.225 34 E C 0.988 177.591 176.600 0.005 0.000 0.922 34 E CA 0.704 57.107 56.400 0.006 0.000 1.242 34 E CB 1.566 31.271 29.700 0.008 0.000 1.197 34 E HN 0.407 nan 8.360 nan 0.000 0.581 35 G N 2.073 110.876 108.800 0.003 0.000 2.579 35 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.222 35 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.222 35 G C 0.557 175.459 174.900 0.003 0.000 1.201 35 G CA 0.141 45.243 45.100 0.003 0.000 0.710 35 G HN 0.241 nan 8.290 nan 0.000 0.516 36 I N 3.740 124.313 120.570 0.004 0.000 3.045 36 I HA 0.099 4.265 4.170 -0.007 0.000 0.306 36 I C -1.796 174.322 176.117 0.003 0.000 1.232 36 I CA -0.731 60.572 61.300 0.004 0.000 1.415 36 I CB 0.112 38.116 38.000 0.006 0.000 1.364 36 I HN 0.060 nan 8.210 nan 0.000 0.538 37 P HA 0.096 nan 4.420 nan 0.000 0.271 37 P C -1.968 175.333 177.300 0.002 0.000 1.218 37 P CA -1.082 62.019 63.100 0.002 0.000 0.780 37 P CB 0.318 32.020 31.700 0.003 0.000 0.901 38 P HA -0.159 nan 4.420 nan 0.000 0.222 38 P C 0.991 178.292 177.300 0.002 0.000 1.147 38 P CA 1.160 64.260 63.100 -0.000 0.000 0.790 38 P CB 0.043 31.742 31.700 -0.001 0.000 0.780 39 D N -0.812 119.590 120.400 0.003 0.000 2.178 39 D HA -0.153 4.483 4.640 -0.007 0.000 0.201 39 D C 1.694 177.997 176.300 0.006 0.000 0.980 39 D CA 1.160 55.163 54.000 0.005 0.000 0.842 39 D CB -0.053 40.750 40.800 0.004 0.000 0.948 39 D HN 0.087 nan 8.370 nan 0.000 0.472 40 Q N -0.215 119.588 119.800 0.005 0.000 2.402 40 Q HA 0.126 4.462 4.340 -0.007 0.000 0.206 40 Q C 0.511 176.515 176.000 0.008 0.000 0.919 40 Q CA 0.137 55.944 55.803 0.007 0.000 0.923 40 Q CB 0.161 28.902 28.738 0.006 0.000 1.048 40 Q HN 0.467 nan 8.270 nan 0.000 0.515 41 Q N 0.946 120.750 119.800 0.006 0.000 2.354 41 Q HA 0.331 4.667 4.340 -0.007 0.000 0.244 41 Q C -0.322 175.682 176.000 0.006 0.000 0.969 41 Q CA 0.259 56.066 55.803 0.006 0.000 0.885 41 Q CB 0.863 29.602 28.738 0.001 0.000 1.241 41 Q HN -0.046 nan 8.270 nan 0.000 0.461 42 R N 2.159 122.664 120.500 0.009 0.000 2.985 42 R HA 0.224 4.560 4.340 -0.007 0.000 0.259 42 R C -1.331 174.977 176.300 0.013 0.000 1.815 42 R CA -0.303 55.802 56.100 0.009 0.000 1.278 42 R CB 0.617 30.926 30.300 0.016 0.000 1.403 42 R HN 0.521 nan 8.270 nan 0.000 0.534 43 L N 4.439 125.657 121.223 -0.009 0.000 2.530 43 L HA 0.148 4.484 4.340 -0.007 0.000 0.273 43 L C 0.236 177.110 176.870 0.007 0.000 1.141 43 L CA 0.264 55.095 54.840 -0.015 0.000 0.905 43 L CB 0.166 42.181 42.059 -0.073 0.000 1.202 43 L HN 0.300 nan 8.230 nan 0.000 0.473 44 I N 4.038 124.656 120.570 0.080 0.000 2.664 44 I HA 0.366 4.532 4.170 -0.007 0.000 0.308 44 I C -0.377 175.890 176.117 0.249 0.000 0.984 44 I CA -0.440 60.939 61.300 0.131 0.000 1.213 44 I CB 1.440 39.524 38.000 0.140 0.000 1.379 44 I HN 0.320 nan 8.210 nan 0.000 0.501 45 F N 3.719 123.679 119.950 0.016 0.000 2.915 45 F HA 0.572 5.096 4.527 -0.004 0.000 0.350 45 F C 0.364 176.194 175.800 0.049 0.000 1.248 45 F CA -1.017 56.999 58.000 0.026 0.000 1.084 45 F CB 0.932 39.908 39.000 -0.041 0.000 1.391 45 F HN 0.702 nan 8.300 nan 0.000 0.548 46 A N 3.768 126.443 122.820 -0.241 0.000 2.610 46 A HA 0.179 4.495 4.320 -0.007 0.000 0.299 46 A C 1.855 179.374 177.584 -0.109 0.000 1.487 46 A CA 1.724 53.603 52.037 -0.263 0.000 0.743 46 A CB -1.894 16.805 19.000 -0.502 0.000 1.070 46 A HN 2.679 nan 8.150 nan 0.000 0.439 47 G N -0.875 107.905 108.800 -0.033 0.000 2.708 47 G HA2 -0.367 3.589 3.960 -0.007 0.000 0.229 47 G HA3 -0.367 3.589 3.960 -0.007 0.000 0.229 47 G C 0.373 175.284 174.900 0.018 0.000 1.236 47 G CA 1.004 46.097 45.100 -0.012 0.000 0.749 47 G HN 1.520 nan 8.290 nan 0.000 0.515 48 K N 1.664 122.081 120.400 0.028 0.000 2.489 48 K HA 0.305 4.621 4.320 -0.007 0.000 0.278 48 K C 0.441 177.088 176.600 0.080 0.000 1.000 48 K CA 0.251 56.580 56.287 0.071 0.000 1.012 48 K CB 0.670 33.239 32.500 0.116 0.000 0.903 48 K HN 0.582 nan 8.250 nan 0.000 0.485 49 Q N 3.043 122.885 119.800 0.070 0.000 2.235 49 Q HA 0.258 4.593 4.340 -0.007 0.000 0.250 49 Q C -1.046 174.973 176.000 0.031 0.000 0.909 49 Q CA -0.624 55.206 55.803 0.045 0.000 0.910 49 Q CB 0.807 29.571 28.738 0.042 0.000 1.223 49 Q HN 0.486 nan 8.270 nan 0.000 0.432 50 L N 4.357 125.536 121.223 -0.073 0.000 2.265 50 L HA 0.344 4.680 4.340 -0.007 0.000 0.289 50 L C 0.200 177.050 176.870 -0.034 0.000 1.033 50 L CA -0.637 54.059 54.840 -0.240 0.000 0.814 50 L CB 0.849 42.568 42.059 -0.567 0.000 1.203 50 L HN 0.717 nan 8.230 nan 0.000 0.423 51 E N 1.264 121.559 120.200 0.159 0.000 2.366 51 E HA 0.072 4.418 4.350 -0.007 0.000 0.266 51 E C -0.512 176.167 176.600 0.132 0.000 1.051 51 E CA -0.732 55.751 56.400 0.139 0.000 0.884 51 E CB 1.346 31.138 29.700 0.154 0.000 1.006 51 E HN 0.461 nan 8.360 nan 0.000 0.417 52 D N 3.075 123.519 120.400 0.074 0.000 2.087 52 D HA -0.112 4.524 4.640 -0.007 0.000 0.192 52 D C 1.657 177.997 176.300 0.067 0.000 0.993 52 D CA 1.863 55.897 54.000 0.057 0.000 0.828 52 D CB -0.613 40.206 40.800 0.033 0.000 0.968 52 D HN 0.749 nan 8.370 nan 0.000 0.448 53 G N 0.213 109.049 108.800 0.059 0.000 3.262 53 G HA2 -0.068 3.888 3.960 -0.007 0.000 0.222 53 G HA3 -0.068 3.888 3.960 -0.007 0.000 0.222 53 G C 0.155 175.087 174.900 0.053 0.000 1.269 53 G CA -0.056 45.071 45.100 0.045 0.000 1.032 53 G HN -0.035 nan 8.290 nan 0.000 0.502 54 R N 0.740 121.302 120.500 0.104 0.000 2.513 54 R HA 0.298 4.634 4.340 -0.007 0.000 0.301 54 R C 0.084 176.497 176.300 0.188 0.000 0.968 54 R CA -0.495 55.669 56.100 0.107 0.000 0.872 54 R CB 0.775 31.125 30.300 0.083 0.000 1.177 54 R HN 0.215 nan 8.270 nan 0.000 0.444 55 T N -0.465 114.144 114.554 0.090 0.000 2.900 55 T HA 0.096 4.442 4.350 -0.007 0.000 0.307 55 T C 1.718 176.520 174.700 0.170 0.000 1.065 55 T CA -0.625 61.529 62.100 0.090 0.000 1.105 55 T CB 0.744 69.630 68.868 0.030 0.000 0.979 55 T HN 0.306 nan 8.240 nan 0.000 0.544 56 L N 2.390 123.688 121.223 0.126 0.000 2.051 56 L HA -0.123 4.213 4.340 -0.007 0.000 0.214 56 L C 3.066 180.019 176.870 0.139 0.000 1.076 56 L CA 2.195 57.115 54.840 0.133 0.000 0.758 56 L CB -1.408 40.643 42.059 -0.013 0.000 0.890 56 L HN 0.989 nan 8.230 nan 0.000 0.433 57 S N -0.639 115.095 115.700 0.057 0.000 2.380 57 S HA -0.274 4.192 4.470 -0.007 0.000 0.229 57 S C 1.770 176.374 174.600 0.008 0.000 1.043 57 S CA 1.876 60.091 58.200 0.025 0.000 1.038 57 S CB -0.407 62.794 63.200 0.002 0.000 0.872 57 S HN 0.521 nan 8.310 nan 0.000 0.456 58 D N -0.549 119.824 120.400 -0.046 0.000 2.263 58 D HA -0.087 4.549 4.640 -0.007 0.000 0.208 58 D C 0.826 176.963 176.300 -0.273 0.000 0.971 58 D CA 1.048 54.924 54.000 -0.206 0.000 0.867 58 D CB -0.177 40.402 40.800 -0.368 0.000 0.929 58 D HN 0.644 nan 8.370 nan 0.000 0.492 59 Y N 0.014 120.325 120.300 0.019 0.000 2.458 59 Y HA 0.165 4.708 4.550 -0.012 0.000 0.256 59 Y C 0.133 176.081 175.900 0.081 0.000 1.159 59 Y CA -0.368 57.767 58.100 0.060 0.000 1.261 59 Y CB -0.456 38.040 38.460 0.060 0.000 1.119 59 Y HN -0.161 nan 8.280 nan 0.000 0.524 60 N N 1.055 119.843 118.700 0.147 0.000 2.714 60 N HA -0.206 4.530 4.740 -0.007 0.000 0.253 60 N C -1.072 174.514 175.510 0.126 0.000 1.024 60 N CA 0.078 53.196 53.050 0.112 0.000 0.726 60 N CB -1.196 37.357 38.487 0.110 0.000 0.908 60 N HN 0.300 nan 8.380 nan 0.000 0.542 61 I N 0.742 121.342 120.570 0.050 0.000 2.331 61 I HA 0.170 4.336 4.170 -0.007 0.000 0.292 61 I C 0.728 176.817 176.117 -0.046 0.000 0.998 61 I CA -0.407 60.852 61.300 -0.069 0.000 1.267 61 I CB 1.115 38.957 38.000 -0.264 0.000 1.386 61 I HN 0.182 nan 8.210 nan 0.000 0.476 62 Q N 4.771 124.559 119.800 -0.020 0.000 2.286 62 Q HA 0.349 4.685 4.340 -0.007 0.000 0.250 62 Q C -0.534 175.437 176.000 -0.049 0.000 1.021 62 Q CA -0.958 54.836 55.803 -0.015 0.000 0.930 62 Q CB 1.655 30.409 28.738 0.026 0.000 1.266 62 Q HN 0.522 nan 8.270 nan 0.000 0.491 63 K N 0.295 120.671 120.400 -0.040 0.000 2.485 63 K HA -0.029 4.287 4.320 -0.007 0.000 0.277 63 K C -0.184 176.390 176.600 -0.043 0.000 0.990 63 K CA 0.251 56.500 56.287 -0.063 0.000 0.994 63 K CB 0.375 32.854 32.500 -0.034 0.000 0.906 63 K HN 0.550 nan 8.250 nan 0.000 0.488 64 E N -0.308 119.818 120.200 -0.124 0.000 2.883 64 E HA -0.235 4.110 4.350 -0.007 0.000 0.271 64 E C -0.685 176.014 176.600 0.165 0.000 1.049 64 E CA 0.786 57.183 56.400 -0.004 0.000 0.817 64 E CB -1.101 28.735 29.700 0.227 0.000 1.407 64 E HN 0.757 nan 8.360 nan 0.000 0.434 65 S N -0.071 115.637 115.700 0.013 0.000 2.617 65 S HA 0.290 4.756 4.470 -0.007 0.000 0.255 65 S C 0.398 175.099 174.600 0.169 0.000 1.318 65 S CA -0.047 58.210 58.200 0.095 0.000 0.978 65 S CB 1.116 64.293 63.200 -0.038 0.000 0.961 65 S HN 0.195 nan 8.310 nan 0.000 0.582 66 T N 1.604 116.276 114.554 0.198 0.000 2.840 66 T HA 0.565 4.911 4.350 -0.007 0.000 0.287 66 T C -0.527 174.216 174.700 0.072 0.000 0.991 66 T CA -0.550 61.630 62.100 0.133 0.000 0.964 66 T CB 0.393 69.311 68.868 0.084 0.000 0.954 66 T HN 0.334 nan 8.240 nan 0.000 0.438 67 L N 2.523 123.699 121.223 -0.079 0.000 2.304 67 L HA 0.668 5.004 4.340 -0.007 0.000 0.268 67 L C 0.003 176.731 176.870 -0.237 0.000 1.010 67 L CA -1.319 53.490 54.840 -0.050 0.000 0.813 67 L CB 1.414 43.400 42.059 -0.122 0.000 1.315 67 L HN 0.551 nan 8.230 nan 0.000 0.445 68 H N 0.982 120.108 119.070 0.094 0.000 2.679 68 H HA 0.508 5.061 4.556 -0.005 0.000 0.367 68 H C -1.181 174.167 175.328 0.033 0.000 1.162 68 H CA -0.630 55.455 56.048 0.061 0.000 1.181 68 H CB 3.104 32.901 29.762 0.058 0.000 1.693 68 H HN 0.336 nan 8.280 nan 0.000 0.538 69 L N 2.355 123.670 121.223 0.153 0.000 2.313 69 L HA 0.445 4.781 4.340 -0.007 0.000 0.283 69 L C -1.227 175.688 176.870 0.076 0.000 1.013 69 L CA -0.741 54.148 54.840 0.083 0.000 0.816 69 L CB 0.920 43.009 42.059 0.051 0.000 1.236 69 L HN 0.273 nan 8.230 nan 0.000 0.419 70 V N 6.156 126.101 119.914 0.052 0.000 2.447 70 V HA 0.303 4.419 4.120 -0.007 0.000 0.292 70 V C 0.067 176.174 176.094 0.023 0.000 1.021 70 V CA -0.600 61.721 62.300 0.034 0.000 0.850 70 V CB 1.598 33.438 31.823 0.028 0.000 1.005 70 V HN 0.639 nan 8.190 nan 0.000 0.426 71 L N 4.792 126.026 121.223 0.018 0.000 2.490 71 L HA 0.275 4.611 4.340 -0.007 0.000 0.274 71 L C 1.112 177.988 176.870 0.011 0.000 1.201 71 L CA 0.059 54.907 54.840 0.013 0.000 0.869 71 L CB 0.191 42.257 42.059 0.012 0.000 1.123 71 L HN 0.572 nan 8.230 nan 0.000 0.484 72 R N 2.583 123.089 120.500 0.010 0.000 2.585 72 R HA 0.081 4.417 4.340 -0.007 0.000 0.275 72 R C -0.147 176.157 176.300 0.007 0.000 1.018 72 R CA -0.735 55.370 56.100 0.009 0.000 1.072 72 R CB 0.204 30.509 30.300 0.008 0.000 0.953 72 R HN 0.302 nan 8.270 nan 0.000 0.419 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.061 42.059 0.004 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502