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 1sqq_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TVREQcEQLE KCVKARERLE LcDERVSSRS QTEEDcTEEL DATA SEQUENCE LDFLHARDHc VAHKLFNSLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.600 176.600 0.001 0.000 0.000 9 E CA 0.000 56.400 56.400 0.001 0.000 0.000 9 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 10 E N -0.059 120.141 120.200 0.000 0.000 3.293 10 E HA 0.206 4.556 4.350 -0.000 0.000 0.218 10 E C -0.680 175.920 176.600 0.000 0.000 1.112 10 E CA 0.257 56.657 56.400 0.000 0.000 1.642 10 E CB 1.276 30.976 29.700 0.000 0.000 1.630 10 E HN 0.058 nan 8.360 nan 0.000 0.820 11 E N 1.241 121.441 120.200 -0.000 0.000 2.361 11 E HA 0.165 4.515 4.350 -0.000 0.000 0.270 11 E C -1.479 175.120 176.600 -0.002 0.000 0.911 11 E CA -0.008 56.392 56.400 -0.001 0.000 0.818 11 E CB 1.448 31.147 29.700 -0.001 0.000 1.332 11 E HN 0.099 nan 8.360 nan 0.000 0.402 12 E N 2.723 122.922 120.200 -0.002 0.000 7.465 12 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 12 E C -2.077 174.520 176.600 -0.005 0.000 0.901 12 E CA -0.004 56.395 56.400 -0.003 0.000 1.685 12 E CB -0.278 29.420 29.700 -0.003 0.000 0.895 12 E HN 0.470 nan 8.360 nan 0.000 0.266 13 L N 2.096 123.316 121.223 -0.006 0.000 2.341 13 L HA 0.635 4.975 4.340 -0.000 0.000 0.254 13 L C -0.515 176.349 176.870 -0.009 0.000 1.040 13 L CA -0.753 54.082 54.840 -0.008 0.000 0.837 13 L CB 2.117 44.170 42.059 -0.010 0.000 1.425 13 L HN 0.231 nan 8.230 nan 0.000 0.414 14 V N -0.780 119.128 119.914 -0.011 0.000 2.275 14 V HA 0.488 4.608 4.120 -0.000 0.000 0.272 14 V C -0.793 175.292 176.094 -0.015 0.000 1.028 14 V CA -0.562 61.731 62.300 -0.010 0.000 0.810 14 V CB 0.825 32.643 31.823 -0.008 0.000 1.043 14 V HN 0.602 nan 8.190 nan 0.000 0.453 15 D N 6.207 126.599 120.400 -0.014 0.000 2.329 15 D HA 0.417 5.057 4.640 -0.000 0.000 0.232 15 D C -1.894 174.393 176.300 -0.022 0.000 1.088 15 D CA -1.609 52.378 54.000 -0.021 0.000 0.835 15 D CB 2.870 43.659 40.800 -0.018 0.000 1.078 15 D HN 0.295 nan 8.370 nan 0.000 0.495 16 P HA -0.036 nan 4.420 nan 0.000 0.229 16 P C 1.584 178.870 177.300 -0.023 0.000 1.160 16 P CA -0.025 63.058 63.100 -0.029 0.000 0.777 16 P CB 0.451 32.124 31.700 -0.046 0.000 0.814 17 L N 0.224 121.429 121.223 -0.030 0.000 1.963 17 L HA -0.217 4.123 4.340 -0.000 0.000 0.220 17 L C 1.889 178.761 176.870 0.002 0.000 1.076 17 L CA 2.527 57.358 54.840 -0.014 0.000 0.772 17 L CB -1.636 40.414 42.059 -0.016 0.000 0.892 17 L HN -0.024 nan 8.230 nan 0.000 0.435 18 T N -2.075 112.482 114.554 0.004 0.000 2.904 18 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 18 T C 1.668 176.376 174.700 0.014 0.000 1.059 18 T CA 1.362 63.471 62.100 0.014 0.000 1.137 18 T CB -0.718 68.159 68.868 0.016 0.000 0.879 18 T HN 0.455 nan 8.240 nan 0.000 0.467 19 T N 1.612 116.170 114.554 0.007 0.000 2.721 19 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 19 T C 1.948 176.655 174.700 0.012 0.000 1.038 19 T CA 1.022 63.127 62.100 0.008 0.000 1.145 19 T CB -0.501 68.368 68.868 0.002 0.000 0.858 19 T HN 0.194 nan 8.240 nan 0.000 0.459 20 V N 0.216 120.138 119.914 0.013 0.000 3.431 20 V HA 0.136 4.256 4.120 -0.000 0.000 0.253 20 V C 2.412 178.516 176.094 0.018 0.000 1.184 20 V CA 0.419 62.730 62.300 0.018 0.000 1.104 20 V CB -0.226 31.613 31.823 0.026 0.000 0.799 20 V HN 0.295 nan 8.190 nan 0.000 0.462 21 R N -0.065 120.446 120.500 0.018 0.000 2.120 21 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 21 R C 2.020 178.339 176.300 0.032 0.000 1.123 21 R CA 1.722 57.835 56.100 0.021 0.000 0.975 21 R CB -0.040 30.279 30.300 0.032 0.000 0.866 21 R HN 0.560 nan 8.270 nan 0.000 0.446 22 E N -0.099 120.119 120.200 0.030 0.000 2.230 22 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 22 E C 1.924 178.538 176.600 0.024 0.000 0.987 22 E CA 0.232 56.652 56.400 0.032 0.000 0.841 22 E CB 0.290 30.007 29.700 0.027 0.000 0.783 22 E HN 0.244 nan 8.360 nan 0.000 0.481 23 Q N -0.357 119.454 119.800 0.018 0.000 2.234 23 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 23 Q C 2.034 178.038 176.000 0.006 0.000 0.980 23 Q CA 0.940 56.750 55.803 0.012 0.000 0.869 23 Q CB -0.044 28.701 28.738 0.012 0.000 0.912 23 Q HN 0.381 nan 8.270 nan 0.000 0.436 24 c N -0.152 118.452 118.600 0.007 0.000 2.541 24 c HA 0.017 4.587 4.570 -0.000 0.000 0.284 24 c C 2.416 176.506 174.090 0.000 0.000 1.341 24 c CA 0.016 56.339 56.329 -0.010 0.000 1.732 24 c CB -0.276 42.218 42.510 -0.027 0.000 2.126 24 c HN 0.509 nan 8.230 nan 0.000 0.505 25 E N 0.346 120.568 120.200 0.036 0.000 2.347 25 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 25 E C 1.664 178.311 176.600 0.078 0.000 1.008 25 E CA 0.294 56.750 56.400 0.093 0.000 0.852 25 E CB -0.032 29.760 29.700 0.154 0.000 0.783 25 E HN 0.621 nan 8.360 nan 0.000 0.505 26 Q N 0.260 120.087 119.800 0.045 0.000 0.460 26 Q HA -0.191 4.149 4.340 -0.000 0.000 0.916 26 Q C 0.502 176.513 176.000 0.018 0.000 0.847 26 Q CA 1.001 56.820 55.803 0.026 0.000 0.881 26 Q CB -0.238 28.508 28.738 0.012 0.000 0.921 26 Q HN 0.177 nan 8.270 nan 0.000 0.138 27 L N 0.703 121.925 121.223 -0.002 0.000 2.436 27 L HA -0.022 4.318 4.340 -0.000 0.000 0.265 27 L C 1.607 178.469 176.870 -0.013 0.000 1.168 27 L CA -0.073 54.761 54.840 -0.010 0.000 0.815 27 L CB 0.341 42.386 42.059 -0.024 0.000 1.109 27 L HN 0.502 nan 8.230 nan 0.000 0.462 28 E N 0.965 121.160 120.200 -0.010 0.000 2.196 28 E HA -0.310 4.040 4.350 -0.000 0.000 0.222 28 E C 1.525 178.135 176.600 0.017 0.000 1.072 28 E CA 1.983 58.385 56.400 0.004 0.000 0.902 28 E CB -0.036 29.664 29.700 -0.001 0.000 0.780 28 E HN 0.399 nan 8.360 nan 0.000 0.467 29 K N -0.213 120.192 120.400 0.009 0.000 2.365 29 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 29 K C 2.145 178.777 176.600 0.053 0.000 1.042 29 K CA 0.464 56.765 56.287 0.023 0.000 0.987 29 K CB -0.023 32.481 32.500 0.007 0.000 0.779 29 K HN 0.271 nan 8.250 nan 0.000 0.484 30 C N 0.607 119.938 119.300 0.052 0.000 2.413 30 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 30 C C 2.721 177.811 174.990 0.167 0.000 1.228 30 C CA 0.556 59.650 59.018 0.126 0.000 1.731 30 C CB -0.811 26.987 27.740 0.096 0.000 2.042 30 C HN 0.183 nan 8.230 nan 0.000 0.468 31 V N 1.161 121.136 119.914 0.102 0.000 2.324 31 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 31 V C 2.441 178.576 176.094 0.069 0.000 1.060 31 V CA 1.999 64.346 62.300 0.078 0.000 1.042 31 V CB -0.689 31.162 31.823 0.046 0.000 0.650 31 V HN 0.579 nan 8.190 nan 0.000 0.450 32 K N -0.155 120.283 120.400 0.064 0.000 2.155 32 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 32 K C 2.149 178.789 176.600 0.066 0.000 1.052 32 K CA 1.341 57.659 56.287 0.052 0.000 0.948 32 K CB -0.215 32.309 32.500 0.041 0.000 0.728 32 K HN 0.505 nan 8.250 nan 0.000 0.448 33 A N 0.753 123.637 122.820 0.108 0.000 2.044 33 A HA -0.007 4.313 4.320 -0.000 0.000 0.213 33 A C 1.943 179.615 177.584 0.146 0.000 1.169 33 A CA 0.375 52.494 52.037 0.138 0.000 0.724 33 A CB -0.117 18.992 19.000 0.182 0.000 0.840 33 A HN 0.087 nan 8.150 nan 0.000 0.463 34 R N 0.505 121.099 120.500 0.157 0.000 2.103 34 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 34 R C 2.037 178.319 176.300 -0.029 0.000 1.142 34 R CA 2.133 58.227 56.100 -0.011 0.000 0.960 34 R CB -0.303 30.010 30.300 0.021 0.000 0.858 34 R HN 0.675 nan 8.270 nan 0.000 0.439 35 E N -0.093 120.113 120.200 0.011 0.000 2.047 35 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 35 E C 1.788 178.386 176.600 -0.002 0.000 0.987 35 E CA 1.376 57.777 56.400 0.001 0.000 0.799 35 E CB 0.058 29.765 29.700 0.013 0.000 0.752 35 E HN 0.478 nan 8.360 nan 0.000 0.449 36 R N 0.394 120.900 120.500 0.011 0.000 2.276 36 R HA -0.030 4.310 4.340 -0.000 0.000 0.203 36 R C 2.338 178.637 176.300 -0.000 0.000 1.017 36 R CA 0.471 56.576 56.100 0.008 0.000 1.010 36 R CB -0.361 29.950 30.300 0.019 0.000 0.900 36 R HN 0.133 nan 8.270 nan 0.000 0.469 37 L N 1.514 122.729 121.223 -0.013 0.000 2.044 37 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 37 L C 1.827 178.666 176.870 -0.052 0.000 1.075 37 L CA 1.728 56.544 54.840 -0.041 0.000 0.747 37 L CB -0.245 41.758 42.059 -0.093 0.000 0.903 37 L HN 0.065 nan 8.230 nan 0.000 0.435 38 E N -0.347 119.819 120.200 -0.057 0.000 2.110 38 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 38 E C 2.181 178.763 176.600 -0.029 0.000 0.988 38 E CA 0.976 57.347 56.400 -0.048 0.000 0.804 38 E CB -0.184 29.487 29.700 -0.048 0.000 0.745 38 E HN 0.337 nan 8.360 nan 0.000 0.458 39 L N 0.814 122.024 121.223 -0.020 0.000 2.012 39 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 39 L C 2.570 179.433 176.870 -0.011 0.000 1.073 39 L CA 1.395 56.228 54.840 -0.012 0.000 0.748 39 L CB -1.125 40.930 42.059 -0.006 0.000 0.891 39 L HN 0.401 nan 8.230 nan 0.000 0.431 40 c N 0.092 118.685 118.600 -0.012 0.000 2.398 40 c HA -0.220 4.349 4.570 -0.000 0.000 0.276 40 c C 2.554 176.634 174.090 -0.016 0.000 1.222 40 c CA 1.103 57.425 56.329 -0.012 0.000 1.746 40 c CB -0.709 41.795 42.510 -0.010 0.000 2.039 40 c HN 0.531 nan 8.230 nan 0.000 0.470 41 D N -0.024 120.361 120.400 -0.024 0.000 2.078 41 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 41 D C 1.853 178.141 176.300 -0.021 0.000 0.990 41 D CA 1.496 55.480 54.000 -0.027 0.000 0.827 41 D CB -0.647 40.129 40.800 -0.040 0.000 0.975 41 D HN 0.629 nan 8.370 nan 0.000 0.451 42 E N 0.099 120.287 120.200 -0.019 0.000 2.360 42 E HA -0.322 4.028 4.350 -0.000 0.000 0.251 42 E C 2.042 178.635 176.600 -0.011 0.000 1.042 42 E CA 2.750 59.141 56.400 -0.014 0.000 1.063 42 E CB -0.220 29.473 29.700 -0.013 0.000 0.970 42 E HN 0.352 nan 8.360 nan 0.000 0.513 43 R N 0.252 120.746 120.500 -0.010 0.000 2.148 43 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 43 R C 2.146 178.442 176.300 -0.007 0.000 1.088 43 R CA 1.337 57.432 56.100 -0.007 0.000 0.985 43 R CB -0.321 29.976 30.300 -0.005 0.000 0.880 43 R HN 0.107 nan 8.270 nan 0.000 0.451 44 V N 1.614 121.523 119.914 -0.008 0.000 2.261 44 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 44 V C 2.314 178.404 176.094 -0.007 0.000 1.047 44 V CA 2.202 64.498 62.300 -0.007 0.000 1.015 44 V CB -0.458 31.360 31.823 -0.009 0.000 0.642 44 V HN 0.394 nan 8.190 nan 0.000 0.446 45 S N 0.405 116.099 115.700 -0.009 0.000 2.374 45 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 45 S C 1.795 176.391 174.600 -0.007 0.000 1.037 45 S CA 1.765 59.960 58.200 -0.008 0.000 1.024 45 S CB -0.329 62.865 63.200 -0.010 0.000 0.861 45 S HN 0.588 nan 8.310 nan 0.000 0.456 46 S N 0.864 116.560 115.700 -0.007 0.000 2.710 46 S HA 0.259 4.729 4.470 -0.000 0.000 0.224 46 S C 0.471 175.069 174.600 -0.004 0.000 0.948 46 S CA 0.013 58.209 58.200 -0.005 0.000 0.949 46 S CB 0.085 63.282 63.200 -0.006 0.000 0.778 46 S HN 0.254 nan 8.310 nan 0.000 0.498 47 R N -0.446 120.051 120.500 -0.004 0.000 2.799 47 R HA 0.419 4.759 4.340 -0.000 0.000 0.270 47 R C 0.669 176.967 176.300 -0.003 0.000 1.010 47 R CA -0.268 55.830 56.100 -0.003 0.000 0.916 47 R CB 1.699 31.997 30.300 -0.003 0.000 1.228 47 R HN 0.167 nan 8.270 nan 0.000 0.469 48 S N 0.015 115.714 115.700 -0.002 0.000 2.356 48 S HA -0.029 4.441 4.470 -0.000 0.000 0.179 48 S C 0.957 175.556 174.600 -0.002 0.000 0.940 48 S CA 0.624 58.823 58.200 -0.002 0.000 0.955 48 S CB 0.126 63.325 63.200 -0.002 0.000 0.861 48 S HN 0.592 nan 8.310 nan 0.000 0.527 49 Q N 1.042 120.842 119.800 -0.001 0.000 2.246 49 Q HA 0.166 4.506 4.340 -0.000 0.000 0.202 49 Q C -0.148 175.852 176.000 -0.001 0.000 0.883 49 Q CA -0.102 55.700 55.803 -0.001 0.000 0.952 49 Q CB 0.132 28.869 28.738 -0.001 0.000 1.078 49 Q HN 0.504 nan 8.270 nan 0.000 0.493 50 T N 0.224 114.777 114.554 -0.001 0.000 2.910 50 T HA 0.133 4.483 4.350 -0.000 0.000 0.293 50 T C -0.604 174.096 174.700 -0.001 0.000 1.015 50 T CA -0.081 62.018 62.100 -0.001 0.000 1.094 50 T CB 0.744 69.611 68.868 -0.001 0.000 0.968 50 T HN 0.156 nan 8.240 nan 0.000 0.521 51 E N 3.024 123.224 120.200 -0.000 0.000 2.346 51 E HA 0.275 4.625 4.350 -0.000 0.000 0.239 51 E C -0.781 175.819 176.600 0.001 0.000 0.943 51 E CA -0.293 56.107 56.400 0.000 0.000 0.751 51 E CB 0.848 30.548 29.700 0.001 0.000 1.241 51 E HN 0.466 nan 8.360 nan 0.000 0.423 52 E N 2.829 123.029 120.200 0.000 0.000 2.768 52 E HA 0.118 4.468 4.350 -0.000 0.000 0.290 52 E C -1.058 175.542 176.600 0.000 0.000 1.100 52 E CA -0.032 56.368 56.400 0.000 0.000 0.768 52 E CB 0.636 30.336 29.700 -0.000 0.000 1.501 52 E HN 0.307 nan 8.360 nan 0.000 0.384 53 D N 1.204 121.605 120.400 0.001 0.000 2.563 53 D HA 0.156 4.796 4.640 -0.000 0.000 0.237 53 D C 0.496 176.798 176.300 0.003 0.000 1.282 53 D CA -0.027 53.974 54.000 0.002 0.000 0.816 53 D CB 0.053 40.855 40.800 0.003 0.000 1.066 53 D HN 0.458 nan 8.370 nan 0.000 0.501 54 c N -0.441 118.161 118.600 0.003 0.000 4.663 54 c HA -0.299 4.271 4.570 -0.000 0.000 0.272 54 c C 2.487 176.582 174.090 0.009 0.000 1.566 54 c CA 1.753 58.084 56.329 0.002 0.000 1.735 54 c CB -2.173 40.334 42.510 -0.005 0.000 1.857 54 c HN 0.525 nan 8.230 nan 0.000 0.674 55 T N -0.693 113.869 114.554 0.013 0.000 2.737 55 T HA -0.255 4.095 4.350 -0.000 0.000 0.269 55 T C 1.369 176.088 174.700 0.030 0.000 1.040 55 T CA 1.833 63.945 62.100 0.021 0.000 1.142 55 T CB -0.257 68.622 68.868 0.018 0.000 0.861 55 T HN 0.781 nan 8.240 nan 0.000 0.456 56 E N 0.929 121.144 120.200 0.025 0.000 2.033 56 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 56 E C 2.274 178.900 176.600 0.045 0.000 1.011 56 E CA 1.604 58.021 56.400 0.028 0.000 0.815 56 E CB -0.075 29.636 29.700 0.018 0.000 0.755 56 E HN 0.552 nan 8.360 nan 0.000 0.451 57 E N 0.354 120.579 120.200 0.042 0.000 2.299 57 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 57 E C 1.853 178.508 176.600 0.092 0.000 0.998 57 E CA 0.003 56.435 56.400 0.054 0.000 0.851 57 E CB -0.058 29.658 29.700 0.026 0.000 0.795 57 E HN 0.106 nan 8.360 nan 0.000 0.492 58 L N 0.315 121.585 121.223 0.079 0.000 2.013 58 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 58 L C 1.896 178.921 176.870 0.258 0.000 1.073 58 L CA 1.541 56.467 54.840 0.144 0.000 0.753 58 L CB -0.156 41.958 42.059 0.091 0.000 0.890 58 L HN 0.196 nan 8.230 nan 0.000 0.432 59 L N -0.964 120.356 121.223 0.161 0.000 2.044 59 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 59 L C 2.134 179.095 176.870 0.152 0.000 1.075 59 L CA 1.411 56.336 54.840 0.141 0.000 0.747 59 L CB -0.846 41.262 42.059 0.083 0.000 0.903 59 L HN 0.342 nan 8.230 nan 0.000 0.435 60 D N -0.098 120.381 120.400 0.132 0.000 2.178 60 D HA -0.257 4.383 4.640 -0.000 0.000 0.201 60 D C 1.819 178.229 176.300 0.184 0.000 0.980 60 D CA 0.967 55.042 54.000 0.126 0.000 0.842 60 D CB -0.486 40.357 40.800 0.073 0.000 0.948 60 D HN 0.282 nan 8.370 nan 0.000 0.472 61 F N 1.404 121.397 119.950 0.071 0.000 2.069 61 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 61 F C 1.826 177.672 175.800 0.076 0.000 1.113 61 F CA 1.365 59.403 58.000 0.063 0.000 1.214 61 F CB -0.380 38.644 39.000 0.041 0.000 0.978 61 F HN -0.090 nan 8.300 nan 0.000 0.474 62 L N -0.192 120.914 121.223 -0.194 0.000 2.056 62 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 62 L C 2.760 179.539 176.870 -0.152 0.000 1.078 62 L CA 1.571 56.233 54.840 -0.297 0.000 0.749 62 L CB -1.266 40.797 42.059 0.007 0.000 0.901 62 L HN 0.344 nan 8.230 nan 0.000 0.433 63 H N 0.561 119.579 119.070 -0.086 0.000 2.267 63 H HA -0.296 4.260 4.556 -0.000 0.000 0.291 63 H C 2.064 177.372 175.328 -0.034 0.000 1.094 63 H CA 2.275 58.301 56.048 -0.036 0.000 1.227 63 H CB 0.228 29.993 29.762 0.005 0.000 1.351 63 H HN 0.374 nan 8.280 nan 0.000 0.483 64 A N 1.355 124.155 122.820 -0.033 0.000 1.969 64 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 64 A C 2.575 180.062 177.584 -0.163 0.000 1.169 64 A CA 0.911 52.899 52.037 -0.081 0.000 0.635 64 A CB -0.459 18.539 19.000 -0.003 0.000 0.810 64 A HN 0.313 nan 8.150 nan 0.000 0.445 65 R N -0.062 120.269 120.500 -0.282 0.000 2.081 65 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 65 R C 0.768 176.968 176.300 -0.167 0.000 1.131 65 R CA 1.877 57.795 56.100 -0.303 0.000 0.960 65 R CB -0.283 29.668 30.300 -0.581 0.000 0.856 65 R HN 0.518 nan 8.270 nan 0.000 0.436 66 D N -2.094 118.216 120.400 -0.151 0.000 2.338 66 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 66 D C 1.618 177.898 176.300 -0.033 0.000 0.997 66 D CA 0.365 54.315 54.000 -0.082 0.000 0.880 66 D CB -0.252 40.501 40.800 -0.078 0.000 0.980 66 D HN 0.433 nan 8.370 nan 0.000 0.509 67 H N 0.231 119.185 119.070 -0.194 0.000 2.357 67 H HA -0.195 4.361 4.556 -0.000 0.000 0.296 67 H C 2.295 177.582 175.328 -0.069 0.000 1.108 67 H CA 1.747 57.705 56.048 -0.151 0.000 1.273 67 H CB 0.219 29.845 29.762 -0.227 0.000 1.367 67 H HN 0.191 nan 8.280 nan 0.000 0.498 68 c N -0.273 118.358 118.600 0.053 0.000 2.457 68 c HA -0.052 4.518 4.570 -0.000 0.000 0.278 68 c C 2.721 176.842 174.090 0.051 0.000 1.309 68 c CA 0.741 57.076 56.329 0.010 0.000 1.735 68 c CB -1.124 41.353 42.510 -0.055 0.000 1.992 68 c HN 0.462 nan 8.230 nan 0.000 0.493 69 V N 2.016 121.949 119.914 0.032 0.000 2.287 69 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 69 V C 3.075 179.231 176.094 0.104 0.000 1.053 69 V CA 2.509 64.840 62.300 0.051 0.000 1.027 69 V CB -1.406 30.431 31.823 0.024 0.000 0.646 69 V HN 0.723 nan 8.190 nan 0.000 0.447 70 A N -1.214 121.665 122.820 0.099 0.000 1.897 70 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 70 A C 2.056 179.687 177.584 0.079 0.000 1.181 70 A CA 1.970 54.058 52.037 0.084 0.000 0.620 70 A CB -0.866 18.137 19.000 0.005 0.000 0.821 70 A HN 0.703 nan 8.150 nan 0.000 0.443 71 H N -0.662 118.430 119.070 0.037 0.000 2.352 71 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 71 H C 1.997 177.350 175.328 0.042 0.000 1.097 71 H CA 2.160 58.226 56.048 0.030 0.000 1.311 71 H CB 0.112 29.901 29.762 0.046 0.000 1.377 71 H HN 0.371 nan 8.280 nan 0.000 0.504 72 K N -0.615 119.909 120.400 0.206 0.000 2.334 72 K HA 0.009 4.329 4.320 -0.000 0.000 0.195 72 K C 0.900 177.581 176.600 0.136 0.000 1.045 72 K CA -0.132 56.249 56.287 0.156 0.000 1.004 72 K CB 0.271 32.835 32.500 0.107 0.000 0.837 72 K HN 0.078 nan 8.250 nan 0.000 0.510 73 L N 0.321 121.651 121.223 0.179 0.000 2.483 73 L HA -0.005 4.335 4.340 -0.000 0.000 0.159 73 L C 0.796 177.780 176.870 0.189 0.000 1.273 73 L CA 1.553 56.501 54.840 0.180 0.000 2.526 73 L CB -0.754 41.454 42.059 0.248 0.000 2.598 73 L HN 0.332 nan 8.230 nan 0.000 0.766 74 F N -1.727 118.221 119.950 -0.004 0.000 2.834 74 F HA -0.415 4.112 4.527 0.000 0.000 0.433 74 F C 1.582 177.376 175.800 -0.010 0.000 0.584 74 F CA 1.760 59.754 58.000 -0.011 0.000 0.852 74 F CB -1.433 37.554 39.000 -0.021 0.000 1.537 74 F HN 0.573 nan 8.300 nan 0.000 0.276 75 N N -1.161 117.627 118.700 0.147 0.000 2.461 75 N HA 0.086 4.826 4.740 -0.000 0.000 0.188 75 N C 1.154 176.693 175.510 0.049 0.000 1.134 75 N CA 0.968 54.071 53.050 0.089 0.000 0.878 75 N CB 0.307 38.837 38.487 0.072 0.000 0.972 75 N HN 0.300 nan 8.380 nan 0.000 0.456 76 S N -1.136 114.580 115.700 0.027 0.000 3.102 76 S HA 0.200 4.670 4.470 -0.000 0.000 0.265 76 S C -0.147 174.439 174.600 -0.025 0.000 1.072 76 S CA -0.515 57.686 58.200 0.002 0.000 0.946 76 S CB 0.467 63.668 63.200 0.002 0.000 0.901 76 S HN 0.007 nan 8.310 nan 0.000 0.437 77 L N 3.227 124.413 121.223 -0.061 0.000 2.884 77 L HA -0.086 4.254 4.340 -0.000 0.000 0.294 77 L C 0.340 177.177 176.870 -0.055 0.000 1.164 77 L CA 1.210 55.985 54.840 -0.109 0.000 0.918 77 L CB -0.194 41.709 42.059 -0.260 0.000 1.281 77 L HN 0.315 nan 8.230 nan 0.000 0.478 78 K N 0.000 120.371 120.400 -0.049 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 78 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543