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 2xew_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 0.000 176.225 176.300 -0.126 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.086 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 2.302 122.001 119.800 -0.169 0.000 2.271 2 Q HA 0.828 5.168 4.340 -0.000 0.000 0.258 2 Q C -1.287 174.472 176.000 -0.401 0.000 0.936 2 Q CA -0.777 54.861 55.803 -0.276 0.000 0.909 2 Q CB 1.600 30.162 28.738 -0.293 0.000 1.253 2 Q HN 0.656 nan 8.270 nan 0.000 0.440 3 I N -0.893 119.405 120.570 -0.454 0.000 3.042 3 I HA 0.645 4.815 4.170 -0.000 0.000 0.310 3 I C -1.366 174.379 176.117 -0.621 0.000 1.117 3 I CA -1.240 59.757 61.300 -0.505 0.000 1.003 3 I CB 1.855 39.698 38.000 -0.262 0.000 1.228 3 I HN 0.442 nan 8.210 nan 0.000 0.443 4 F N 2.131 122.056 119.950 -0.042 0.000 2.522 4 F HA 0.741 5.268 4.527 -0.000 0.000 0.324 4 F C -0.317 175.456 175.800 -0.045 0.000 1.077 4 F CA -1.101 56.879 58.000 -0.034 0.000 0.944 4 F CB 2.201 41.186 39.000 -0.024 0.000 1.175 4 F HN 0.105 nan 8.300 nan 0.000 0.468 5 V N 2.644 122.652 119.914 0.158 0.000 2.531 5 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 5 V C -0.618 175.526 176.094 0.083 0.000 1.034 5 V CA -1.060 61.286 62.300 0.077 0.000 0.865 5 V CB 1.943 33.790 31.823 0.041 0.000 0.995 5 V HN 0.676 nan 8.190 nan 0.000 0.424 6 K N 2.301 122.742 120.400 0.069 0.000 2.378 6 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 6 K C 0.034 176.707 176.600 0.121 0.000 0.931 6 K CA -0.651 55.687 56.287 0.086 0.000 0.794 6 K CB 2.518 35.069 32.500 0.085 0.000 1.181 6 K HN 0.856 nan 8.250 nan 0.000 0.425 7 T N -1.036 113.572 114.554 0.089 0.000 2.754 7 T HA 0.193 4.543 4.350 -0.000 0.000 0.286 7 T C 1.425 176.176 174.700 0.085 0.000 0.997 7 T CA -0.586 61.562 62.100 0.079 0.000 0.982 7 T CB 0.379 69.275 68.868 0.046 0.000 1.027 7 T HN 0.465 nan 8.240 nan 0.000 0.529 8 L N -0.068 121.181 121.223 0.045 0.000 2.465 8 L HA 0.005 4.345 4.340 -0.000 0.000 0.224 8 L C 2.702 179.579 176.870 0.011 0.000 1.145 8 L CA 0.740 55.586 54.840 0.010 0.000 0.834 8 L CB -0.746 41.297 42.059 -0.028 0.000 0.944 8 L HN 0.824 nan 8.230 nan 0.000 0.451 9 T N -0.780 113.786 114.554 0.018 0.000 3.067 9 T HA 0.081 4.431 4.350 -0.000 0.000 0.261 9 T C 1.510 176.220 174.700 0.016 0.000 1.110 9 T CA 1.043 63.151 62.100 0.012 0.000 1.113 9 T CB 0.228 69.103 68.868 0.011 0.000 0.917 9 T HN 0.629 nan 8.240 nan 0.000 0.499 10 G N 1.561 110.379 108.800 0.030 0.000 2.213 10 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 10 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 10 G C 0.104 175.015 174.900 0.018 0.000 0.992 10 G CA -0.415 44.700 45.100 0.026 0.000 0.632 10 G HN 0.457 nan 8.290 nan 0.000 0.511 11 K N 1.673 122.086 120.400 0.021 0.000 2.504 11 K HA 0.297 4.617 4.320 -0.000 0.000 0.278 11 K C -0.139 176.479 176.600 0.028 0.000 1.025 11 K CA 1.007 57.306 56.287 0.020 0.000 1.093 11 K CB 0.243 32.756 32.500 0.022 0.000 0.873 11 K HN 0.201 nan 8.250 nan 0.000 0.483 12 T N 4.153 118.721 114.554 0.024 0.000 2.797 12 T HA 0.453 4.803 4.350 -0.000 0.000 0.279 12 T C 0.156 174.899 174.700 0.070 0.000 0.991 12 T CA -0.639 61.485 62.100 0.040 0.000 0.979 12 T CB 0.793 69.657 68.868 -0.006 0.000 0.943 12 T HN 0.331 nan 8.240 nan 0.000 0.444 13 I N 2.662 123.291 120.570 0.099 0.000 2.404 13 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 13 I C 0.137 176.344 176.117 0.150 0.000 0.992 13 I CA -0.747 60.610 61.300 0.095 0.000 1.149 13 I CB 1.930 39.965 38.000 0.059 0.000 1.315 13 I HN 0.494 nan 8.210 nan 0.000 0.446 14 T N 6.836 121.464 114.554 0.124 0.000 2.779 14 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 14 T C -0.537 174.155 174.700 -0.013 0.000 0.987 14 T CA -0.455 61.701 62.100 0.093 0.000 0.966 14 T CB 1.375 70.332 68.868 0.150 0.000 0.933 14 T HN 0.097 nan 8.240 nan 0.000 0.442 15 L N 2.824 123.992 121.223 -0.093 0.000 2.381 15 L HA 0.475 4.815 4.340 -0.000 0.000 0.268 15 L C -0.067 176.732 176.870 -0.119 0.000 0.997 15 L CA -0.669 54.120 54.840 -0.085 0.000 0.818 15 L CB 2.036 44.047 42.059 -0.079 0.000 1.310 15 L HN 0.500 nan 8.230 nan 0.000 0.416 16 E N 2.571 122.721 120.200 -0.083 0.000 2.146 16 E HA 0.603 4.953 4.350 -0.000 0.000 0.282 16 E C -0.762 175.794 176.600 -0.073 0.000 0.989 16 E CA -0.120 56.230 56.400 -0.083 0.000 0.799 16 E CB 1.881 31.547 29.700 -0.058 0.000 1.088 16 E HN 0.413 nan 8.360 nan 0.000 0.397 17 V N 0.037 119.901 119.914 -0.083 0.000 3.181 17 V HA 0.591 4.711 4.120 -0.000 0.000 0.308 17 V C -0.363 175.693 176.094 -0.064 0.000 1.214 17 V CA -1.059 61.198 62.300 -0.071 0.000 1.053 17 V CB 2.240 34.012 31.823 -0.084 0.000 1.069 17 V HN 0.465 nan 8.190 nan 0.000 0.441 18 E N 1.190 121.358 120.200 -0.052 0.000 2.207 18 E HA 0.455 4.805 4.350 -0.000 0.000 0.270 18 E C -2.255 174.318 176.600 -0.046 0.000 0.927 18 E CA -1.976 54.397 56.400 -0.045 0.000 0.799 18 E CB 2.470 32.150 29.700 -0.034 0.000 1.172 18 E HN 0.520 nan 8.360 nan 0.000 0.404 19 P HA -0.199 nan 4.420 nan 0.000 0.218 19 P C 1.068 178.349 177.300 -0.031 0.000 1.146 19 P CA 1.269 64.344 63.100 -0.041 0.000 0.813 19 P CB 0.170 31.850 31.700 -0.034 0.000 0.778 20 S N -2.778 112.905 115.700 -0.027 0.000 2.593 20 S HA 0.024 4.494 4.470 -0.000 0.000 0.217 20 S C 0.578 175.166 174.600 -0.019 0.000 0.966 20 S CA -0.208 57.979 58.200 -0.022 0.000 0.914 20 S CB -0.853 62.335 63.200 -0.020 0.000 0.776 20 S HN -0.013 nan 8.310 nan 0.000 0.523 21 D N 3.647 124.033 120.400 -0.023 0.000 2.414 21 D HA 0.247 4.887 4.640 -0.000 0.000 0.242 21 D C 0.736 177.031 176.300 -0.009 0.000 1.129 21 D CA 0.482 54.470 54.000 -0.020 0.000 0.885 21 D CB 1.317 42.100 40.800 -0.029 0.000 1.198 21 D HN 0.496 nan 8.370 nan 0.000 0.437 22 T N -0.886 113.667 114.554 -0.001 0.000 2.849 22 T HA 0.180 4.530 4.350 -0.000 0.000 0.284 22 T C 1.732 176.443 174.700 0.020 0.000 1.004 22 T CA -0.866 61.244 62.100 0.016 0.000 1.021 22 T CB 0.749 69.626 68.868 0.015 0.000 1.013 22 T HN 0.115 nan 8.240 nan 0.000 0.527 23 I N 0.432 121.031 120.570 0.047 0.000 2.335 23 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 23 I C 2.505 178.630 176.117 0.014 0.000 1.129 23 I CA 1.486 62.805 61.300 0.032 0.000 1.402 23 I CB -1.399 36.639 38.000 0.064 0.000 1.069 23 I HN 0.819 nan 8.210 nan 0.000 0.424 24 E N 1.568 121.780 120.200 0.019 0.000 2.072 24 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 24 E C 1.870 178.471 176.600 0.002 0.000 0.985 24 E CA 1.286 57.693 56.400 0.011 0.000 0.801 24 E CB -0.176 29.532 29.700 0.013 0.000 0.750 24 E HN 0.328 nan 8.360 nan 0.000 0.452 25 N N -0.137 118.562 118.700 -0.001 0.000 2.094 25 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 25 N C 1.781 177.284 175.510 -0.013 0.000 1.023 25 N CA 1.516 54.561 53.050 -0.008 0.000 0.857 25 N CB -0.415 38.065 38.487 -0.011 0.000 1.013 25 N HN 0.107 nan 8.380 nan 0.000 0.426 26 V N 1.360 121.264 119.914 -0.016 0.000 2.358 26 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 26 V C 2.102 178.186 176.094 -0.016 0.000 1.047 26 V CA 1.382 63.667 62.300 -0.025 0.000 1.035 26 V CB -0.314 31.487 31.823 -0.037 0.000 0.658 26 V HN 0.314 nan 8.190 nan 0.000 0.452 27 K N 0.356 120.751 120.400 -0.009 0.000 2.147 27 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 27 K C 2.250 178.848 176.600 -0.002 0.000 1.049 27 K CA 1.372 57.657 56.287 -0.003 0.000 0.936 27 K CB -0.341 32.160 32.500 0.001 0.000 0.722 27 K HN 0.481 nan 8.250 nan 0.000 0.446 28 A N 1.720 124.537 122.820 -0.004 0.000 1.930 28 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 28 A C 1.834 179.415 177.584 -0.005 0.000 1.175 28 A CA 1.368 53.404 52.037 -0.003 0.000 0.627 28 A CB -0.167 18.831 19.000 -0.004 0.000 0.815 28 A HN 0.168 nan 8.150 nan 0.000 0.443 29 K N -0.398 119.997 120.400 -0.009 0.000 2.103 29 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 29 K C 1.666 178.262 176.600 -0.006 0.000 1.052 29 K CA 1.180 57.461 56.287 -0.010 0.000 0.945 29 K CB -0.265 32.224 32.500 -0.019 0.000 0.722 29 K HN 0.502 nan 8.250 nan 0.000 0.443 30 I N 1.195 121.763 120.570 -0.004 0.000 2.226 30 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 30 I C 2.782 178.902 176.117 0.004 0.000 1.100 30 I CA 1.280 62.581 61.300 0.002 0.000 1.374 30 I CB -0.199 37.803 38.000 0.004 0.000 1.057 30 I HN 0.276 nan 8.210 nan 0.000 0.413 31 Q N 0.913 120.714 119.800 0.003 0.000 2.061 31 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 31 Q C 1.769 177.771 176.000 0.003 0.000 0.984 31 Q CA 2.117 57.922 55.803 0.003 0.000 0.846 31 Q CB -0.001 28.738 28.738 0.003 0.000 0.902 31 Q HN 0.426 nan 8.270 nan 0.000 0.421 32 D N 0.262 120.662 120.400 0.001 0.000 2.133 32 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 32 D C 1.614 177.915 176.300 0.002 0.000 0.997 32 D CA 1.463 55.463 54.000 0.000 0.000 0.840 32 D CB -0.014 40.785 40.800 -0.002 0.000 0.947 32 D HN 0.325 nan 8.370 nan 0.000 0.452 33 K N -0.280 120.122 120.400 0.003 0.000 2.284 33 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 33 K C 1.254 177.859 176.600 0.008 0.000 1.048 33 K CA 0.582 56.873 56.287 0.006 0.000 0.987 33 K CB 0.551 33.055 32.500 0.007 0.000 0.800 33 K HN 0.028 nan 8.250 nan 0.000 0.486 34 E N -1.008 119.197 120.200 0.008 0.000 2.541 34 E HA 0.092 4.442 4.350 -0.000 0.000 0.219 34 E C 0.930 177.535 176.600 0.008 0.000 0.922 34 E CA 0.510 56.916 56.400 0.010 0.000 1.095 34 E CB 1.360 31.068 29.700 0.013 0.000 1.112 34 E HN 0.344 nan 8.360 nan 0.000 0.516 35 G N 2.209 111.013 108.800 0.007 0.000 2.162 35 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 35 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 35 G C 0.374 175.278 174.900 0.006 0.000 0.976 35 G CA 0.407 45.510 45.100 0.006 0.000 0.655 35 G HN 0.266 nan 8.290 nan 0.000 0.533 36 I N 2.455 123.029 120.570 0.007 0.000 2.436 36 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 36 I C -1.779 174.342 176.117 0.007 0.000 1.083 36 I CA -2.087 59.218 61.300 0.008 0.000 1.372 36 I CB 0.890 38.896 38.000 0.010 0.000 1.408 36 I HN -0.109 nan 8.210 nan 0.000 0.516 37 P HA 0.128 nan 4.420 nan 0.000 0.271 37 P C -2.101 175.203 177.300 0.006 0.000 1.216 37 P CA -1.372 61.731 63.100 0.006 0.000 0.776 37 P CB 0.140 31.844 31.700 0.005 0.000 0.881 38 P HA -0.229 nan 4.420 nan 0.000 0.216 38 P C 1.118 178.423 177.300 0.008 0.000 1.150 38 P CA 1.591 64.695 63.100 0.007 0.000 0.843 38 P CB -0.292 31.412 31.700 0.006 0.000 0.787 39 D N -0.435 119.969 120.400 0.008 0.000 2.263 39 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 39 D C 1.369 177.674 176.300 0.009 0.000 0.971 39 D CA 1.053 55.058 54.000 0.008 0.000 0.867 39 D CB -0.594 40.211 40.800 0.007 0.000 0.929 39 D HN 0.303 nan 8.370 nan 0.000 0.492 40 Q N -0.243 119.562 119.800 0.008 0.000 2.360 40 Q HA 0.098 4.438 4.340 -0.000 0.000 0.202 40 Q C 0.203 176.209 176.000 0.010 0.000 0.915 40 Q CA 0.075 55.884 55.803 0.009 0.000 0.943 40 Q CB 0.510 29.253 28.738 0.008 0.000 1.064 40 Q HN 0.421 nan 8.270 nan 0.000 0.511 41 Q N 1.085 120.891 119.800 0.011 0.000 2.290 41 Q HA 0.376 4.716 4.340 -0.000 0.000 0.259 41 Q C -0.680 175.327 176.000 0.013 0.000 0.941 41 Q CA -0.316 55.495 55.803 0.013 0.000 0.912 41 Q CB 1.747 30.492 28.738 0.011 0.000 1.244 41 Q HN 0.006 nan 8.270 nan 0.000 0.441 42 R N 3.498 124.007 120.500 0.016 0.000 2.437 42 R HA 0.482 4.822 4.340 -0.000 0.000 0.310 42 R C -1.463 174.849 176.300 0.021 0.000 0.955 42 R CA -0.435 55.675 56.100 0.015 0.000 0.851 42 R CB 0.757 31.066 30.300 0.015 0.000 1.161 42 R HN 0.598 nan 8.270 nan 0.000 0.446 43 L N 6.173 127.402 121.223 0.010 0.000 2.307 43 L HA 0.564 4.904 4.340 -0.000 0.000 0.284 43 L C -0.435 176.438 176.870 0.006 0.000 1.023 43 L CA -0.800 54.047 54.840 0.011 0.000 0.810 43 L CB 1.824 43.872 42.059 -0.018 0.000 1.231 43 L HN 0.567 nan 8.230 nan 0.000 0.423 44 I N 2.740 123.347 120.570 0.062 0.000 2.545 44 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 44 I C -1.257 174.966 176.117 0.177 0.000 1.040 44 I CA -0.596 60.755 61.300 0.085 0.000 1.068 44 I CB 2.404 40.470 38.000 0.110 0.000 1.251 44 I HN 0.380 nan 8.210 nan 0.000 0.424 45 F N 4.747 124.655 119.950 -0.071 0.000 2.604 45 F HA 0.605 5.132 4.527 -0.000 0.000 0.316 45 F C 0.330 176.111 175.800 -0.031 0.000 1.136 45 F CA -0.234 57.730 58.000 -0.061 0.000 0.989 45 F CB 1.864 40.788 39.000 -0.126 0.000 1.258 45 F HN 0.671 nan 8.300 nan 0.000 0.451 46 A N 3.487 125.934 122.820 -0.621 0.000 2.822 46 A HA 0.152 4.472 4.320 -0.000 0.000 0.287 46 A C 1.803 179.308 177.584 -0.132 0.000 1.479 46 A CA 1.646 53.447 52.037 -0.393 0.000 0.779 46 A CB -2.230 16.588 19.000 -0.305 0.000 1.022 46 A HN 2.818 nan 8.150 nan 0.000 0.532 47 G N -1.918 106.834 108.800 -0.081 0.000 2.245 47 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 47 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 47 G C 0.177 175.076 174.900 -0.003 0.000 0.985 47 G CA 1.259 46.342 45.100 -0.028 0.000 0.625 47 G HN 1.268 nan 8.290 nan 0.000 0.536 48 K N 0.806 121.209 120.400 0.004 0.000 2.172 48 K HA 0.453 4.773 4.320 -0.000 0.000 0.276 48 K C 0.310 176.901 176.600 -0.014 0.000 1.013 48 K CA -0.499 55.800 56.287 0.019 0.000 0.913 48 K CB 1.148 33.690 32.500 0.070 0.000 1.055 48 K HN 0.333 nan 8.250 nan 0.000 0.461 49 Q N 2.294 122.095 119.800 0.002 0.000 2.297 49 Q HA 0.120 4.460 4.340 -0.000 0.000 0.267 49 Q C -0.495 175.478 176.000 -0.045 0.000 1.006 49 Q CA -0.007 55.789 55.803 -0.011 0.000 0.896 49 Q CB 0.522 29.268 28.738 0.013 0.000 1.186 49 Q HN 0.309 nan 8.270 nan 0.000 0.392 50 L N 2.474 123.627 121.223 -0.117 0.000 2.319 50 L HA 0.276 4.616 4.340 -0.000 0.000 0.280 50 L C 0.728 177.604 176.870 0.009 0.000 1.099 50 L CA -0.433 54.268 54.840 -0.231 0.000 0.828 50 L CB 0.592 42.455 42.059 -0.328 0.000 1.150 50 L HN 0.658 nan 8.230 nan 0.000 0.442 51 E N 1.495 121.811 120.200 0.194 0.000 2.283 51 E HA 0.090 4.440 4.350 -0.000 0.000 0.278 51 E C 0.283 176.971 176.600 0.146 0.000 1.027 51 E CA -0.616 55.887 56.400 0.171 0.000 0.843 51 E CB 0.780 30.593 29.700 0.188 0.000 1.062 51 E HN 0.695 nan 8.360 nan 0.000 0.401 52 D N 1.970 122.419 120.400 0.082 0.000 2.123 52 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 52 D C 1.980 178.315 176.300 0.058 0.000 0.992 52 D CA 2.007 56.042 54.000 0.058 0.000 0.833 52 D CB -0.252 40.570 40.800 0.037 0.000 0.954 52 D HN 0.637 nan 8.370 nan 0.000 0.455 53 G N -0.165 108.668 108.800 0.055 0.000 2.777 53 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.211 53 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.211 53 G C 0.762 175.680 174.900 0.030 0.000 1.149 53 G CA -0.192 44.929 45.100 0.034 0.000 0.785 53 G HN 0.118 nan 8.290 nan 0.000 0.536 54 R N 0.748 121.284 120.500 0.060 0.000 2.500 54 R HA 0.401 4.741 4.340 -0.000 0.000 0.275 54 R C 0.428 176.761 176.300 0.055 0.000 1.051 54 R CA -0.118 55.993 56.100 0.019 0.000 1.088 54 R CB 0.710 30.978 30.300 -0.052 0.000 1.063 54 R HN 0.216 nan 8.270 nan 0.000 0.511 55 T N -1.505 113.048 114.554 -0.002 0.000 2.874 55 T HA 0.215 4.565 4.350 -0.000 0.000 0.281 55 T C 1.688 176.422 174.700 0.057 0.000 0.994 55 T CA -0.839 61.270 62.100 0.015 0.000 1.015 55 T CB 0.706 69.563 68.868 -0.017 0.000 1.028 55 T HN 0.451 nan 8.240 nan 0.000 0.523 56 L N 1.122 122.362 121.223 0.029 0.000 2.083 56 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 56 L C 3.155 180.029 176.870 0.006 0.000 1.083 56 L CA 1.788 56.633 54.840 0.009 0.000 0.752 56 L CB -0.838 41.186 42.059 -0.059 0.000 0.899 56 L HN 0.951 nan 8.230 nan 0.000 0.433 57 S N -1.373 114.319 115.700 -0.013 0.000 2.402 57 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 57 S C 1.513 176.099 174.600 -0.023 0.000 1.021 57 S CA 0.985 59.175 58.200 -0.015 0.000 0.974 57 S CB -0.384 62.803 63.200 -0.022 0.000 0.800 57 S HN 0.351 nan 8.310 nan 0.000 0.484 58 D N 0.896 121.256 120.400 -0.067 0.000 2.182 58 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 58 D C 0.885 177.057 176.300 -0.214 0.000 0.986 58 D CA 1.204 55.099 54.000 -0.174 0.000 0.847 58 D CB -0.311 40.314 40.800 -0.292 0.000 0.942 58 D HN 0.646 nan 8.370 nan 0.000 0.467 59 Y N 0.106 120.411 120.300 0.008 0.000 2.485 59 Y HA 0.109 4.659 4.550 -0.000 0.000 0.260 59 Y C 0.393 176.348 175.900 0.093 0.000 1.173 59 Y CA -0.506 57.628 58.100 0.057 0.000 1.252 59 Y CB 0.177 38.661 38.460 0.040 0.000 1.123 59 Y HN -0.171 nan 8.280 nan 0.000 0.524 60 N N 0.973 119.763 118.700 0.149 0.000 2.721 60 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 60 N C -0.626 174.948 175.510 0.107 0.000 1.072 60 N CA 0.898 54.023 53.050 0.125 0.000 0.710 60 N CB -1.534 37.044 38.487 0.152 0.000 0.993 60 N HN 0.412 nan 8.380 nan 0.000 0.547 61 I N 1.235 121.756 120.570 -0.082 0.000 2.421 61 I HA -0.029 4.141 4.170 -0.000 0.000 0.291 61 I C 1.115 177.137 176.117 -0.159 0.000 1.089 61 I CA 0.347 61.429 61.300 -0.364 0.000 1.354 61 I CB 0.417 38.065 38.000 -0.586 0.000 1.413 61 I HN 0.044 nan 8.210 nan 0.000 0.513 62 Q N 5.615 125.366 119.800 -0.082 0.000 2.699 62 Q HA 0.403 4.743 4.340 -0.000 0.000 0.240 62 Q C -0.411 175.555 176.000 -0.058 0.000 1.033 62 Q CA -1.114 54.665 55.803 -0.040 0.000 0.938 62 Q CB 1.178 29.924 28.738 0.014 0.000 1.312 62 Q HN 0.478 nan 8.270 nan 0.000 0.507 63 K N 0.490 120.864 120.400 -0.044 0.000 2.382 63 K HA 0.085 4.405 4.320 -0.000 0.000 0.275 63 K C -0.440 176.134 176.600 -0.044 0.000 1.009 63 K CA -0.013 56.233 56.287 -0.068 0.000 0.970 63 K CB 0.759 33.227 32.500 -0.054 0.000 0.934 63 K HN 0.583 nan 8.250 nan 0.000 0.479 64 E N -0.058 120.073 120.200 -0.115 0.000 3.628 64 E HA -0.162 4.188 4.350 -0.000 0.000 0.309 64 E C -1.006 175.671 176.600 0.128 0.000 0.839 64 E CA 1.097 57.488 56.400 -0.014 0.000 1.123 64 E CB -1.429 28.341 29.700 0.117 0.000 1.568 64 E HN 0.682 nan 8.360 nan 0.000 0.440 65 S N -0.081 115.640 115.700 0.035 0.000 2.585 65 S HA 0.399 4.869 4.470 -0.000 0.000 0.273 65 S C 0.185 174.876 174.600 0.153 0.000 1.339 65 S CA 0.256 58.526 58.200 0.116 0.000 1.028 65 S CB 1.243 64.441 63.200 -0.003 0.000 0.906 65 S HN 0.199 nan 8.310 nan 0.000 0.528 66 T N 3.500 118.195 114.554 0.235 0.000 2.797 66 T HA 0.525 4.875 4.350 -0.000 0.000 0.279 66 T C -0.367 174.395 174.700 0.103 0.000 0.991 66 T CA -0.510 61.693 62.100 0.171 0.000 0.979 66 T CB 0.416 69.344 68.868 0.099 0.000 0.943 66 T HN 0.335 nan 8.240 nan 0.000 0.444 67 L N 2.634 123.861 121.223 0.007 0.000 2.334 67 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 67 L C -0.151 176.631 176.870 -0.147 0.000 1.018 67 L CA -1.187 53.645 54.840 -0.013 0.000 0.811 67 L CB 1.112 43.161 42.059 -0.017 0.000 1.271 67 L HN 0.670 nan 8.230 nan 0.000 0.443 68 H N 1.077 120.205 119.070 0.098 0.000 2.458 68 H HA 0.487 5.043 4.556 -0.000 0.000 0.330 68 H C -0.824 174.526 175.328 0.035 0.000 1.111 68 H CA -0.585 55.496 56.048 0.055 0.000 1.245 68 H CB 2.049 31.834 29.762 0.037 0.000 1.456 68 H HN 0.264 nan 8.280 nan 0.000 0.488 69 L N 4.136 125.451 121.223 0.153 0.000 2.313 69 L HA 0.539 4.879 4.340 -0.000 0.000 0.283 69 L C -1.388 175.524 176.870 0.070 0.000 1.013 69 L CA -0.469 54.422 54.840 0.085 0.000 0.816 69 L CB 1.061 43.155 42.059 0.059 0.000 1.236 69 L HN 0.452 nan 8.230 nan 0.000 0.419 70 V N 5.169 125.112 119.914 0.048 0.000 2.823 70 V HA 0.439 4.559 4.120 -0.000 0.000 0.312 70 V C -0.514 175.592 176.094 0.020 0.000 1.072 70 V CA -0.861 61.456 62.300 0.030 0.000 0.937 70 V CB 2.038 33.873 31.823 0.021 0.000 1.013 70 V HN 0.624 nan 8.190 nan 0.000 0.430 71 L N 3.822 125.054 121.223 0.014 0.000 2.367 71 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 71 L C 0.340 177.215 176.870 0.009 0.000 1.129 71 L CA 0.509 55.355 54.840 0.011 0.000 0.839 71 L CB 0.462 42.526 42.059 0.008 0.000 1.133 71 L HN 0.631 nan 8.230 nan 0.000 0.453 72 R N 3.853 124.359 120.500 0.009 0.000 2.255 72 R HA 0.531 4.871 4.340 -0.000 0.000 0.326 72 R C -1.085 175.218 176.300 0.007 0.000 0.986 72 R CA -0.758 55.347 56.100 0.008 0.000 0.847 72 R CB 0.645 30.950 30.300 0.009 0.000 1.111 72 R HN 0.419 nan 8.270 nan 0.000 0.452 73 L N 3.080 124.306 121.223 0.005 0.000 2.416 73 L HA 0.477 4.817 4.340 -0.000 0.000 0.262 73 L C 1.041 177.914 176.870 0.005 0.000 1.093 73 L CA -0.498 54.345 54.840 0.004 0.000 0.801 73 L CB 0.609 42.670 42.059 0.003 0.000 1.191 73 L HN 0.606 nan 8.230 nan 0.000 0.459 74 R N 0.000 120.503 120.500 0.004 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 R CA 0.000 56.102 56.100 0.004 0.000 0.000 74 R CB 0.000 30.302 30.300 0.004 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000