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 2x9u_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.598 176.600 -0.004 0.000 0.000 2 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 2 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 3 L N 0.091 121.311 121.223 -0.004 0.000 2.663 3 L HA 0.127 4.467 4.340 0.000 0.000 0.218 3 L C 1.617 178.487 176.870 0.001 0.000 1.043 3 L CA 0.999 55.838 54.840 -0.001 0.000 0.876 3 L CB 0.134 42.191 42.059 -0.004 0.000 1.263 3 L HN 0.229 nan 8.230 nan 0.000 0.486 4 S N -0.886 114.814 115.700 -0.000 0.000 2.442 4 S HA -0.238 4.232 4.470 0.000 0.000 0.236 4 S C 1.629 176.230 174.600 0.003 0.000 1.007 4 S CA 1.302 59.502 58.200 0.001 0.000 0.965 4 S CB -0.377 62.823 63.200 -0.000 0.000 0.773 4 S HN 0.590 nan 8.310 nan 0.000 0.504 5 E N 1.275 121.477 120.200 0.004 0.000 2.077 5 E HA -0.140 4.210 4.350 0.000 0.000 0.193 5 E C 1.833 178.438 176.600 0.007 0.000 0.989 5 E CA 1.638 58.042 56.400 0.006 0.000 0.800 5 E CB -0.215 29.491 29.700 0.010 0.000 0.746 5 E HN 0.503 nan 8.360 nan 0.000 0.452 6 V N 1.288 121.207 119.914 0.007 0.000 2.358 6 V HA -0.222 3.898 4.120 0.000 0.000 0.246 6 V C 2.527 178.624 176.094 0.005 0.000 1.047 6 V CA 1.992 64.296 62.300 0.007 0.000 1.035 6 V CB -0.626 31.201 31.823 0.007 0.000 0.658 6 V HN 0.241 nan 8.190 nan 0.000 0.452 7 R N 0.123 120.625 120.500 0.004 0.000 2.083 7 R HA -0.207 4.133 4.340 0.000 0.000 0.237 7 R C 2.439 178.741 176.300 0.003 0.000 1.137 7 R CA 1.862 57.964 56.100 0.003 0.000 0.951 7 R CB -0.335 29.966 30.300 0.002 0.000 0.851 7 R HN 0.453 nan 8.270 nan 0.000 0.434 8 K N 0.913 121.315 120.400 0.003 0.000 1.984 8 K HA -0.169 4.151 4.320 0.000 0.000 0.209 8 K C 2.168 178.770 176.600 0.004 0.000 1.046 8 K CA 1.467 57.756 56.287 0.003 0.000 0.934 8 K CB 0.028 32.530 32.500 0.003 0.000 0.717 8 K HN 0.134 nan 8.250 nan 0.000 0.438 9 Q N 0.402 120.205 119.800 0.005 0.000 2.124 9 Q HA -0.285 4.055 4.340 0.000 0.000 0.215 9 Q C 2.213 178.216 176.000 0.004 0.000 1.015 9 Q CA 2.280 58.086 55.803 0.005 0.000 0.890 9 Q CB -0.420 28.323 28.738 0.007 0.000 0.966 9 Q HN 0.358 nan 8.270 nan 0.000 0.412 10 L N 0.264 121.489 121.223 0.004 0.000 1.994 10 L HA -0.218 4.122 4.340 0.000 0.000 0.208 10 L C 2.587 179.459 176.870 0.003 0.000 1.071 10 L CA 1.344 56.186 54.840 0.003 0.000 0.745 10 L CB -0.533 41.528 42.059 0.003 0.000 0.892 10 L HN 0.360 nan 8.230 nan 0.000 0.431 11 E N 0.207 120.409 120.200 0.002 0.000 2.113 11 E HA -0.331 4.019 4.350 0.000 0.000 0.210 11 E C 1.920 178.521 176.600 0.002 0.000 1.040 11 E CA 2.262 58.663 56.400 0.002 0.000 0.847 11 E CB 0.099 29.800 29.700 0.002 0.000 0.755 11 E HN 0.455 nan 8.360 nan 0.000 0.459 12 E N 0.172 120.373 120.200 0.002 0.000 2.016 12 E HA -0.086 4.264 4.350 0.000 0.000 0.190 12 E C 1.918 178.519 176.600 0.001 0.000 0.985 12 E CA 1.172 57.573 56.400 0.001 0.000 0.802 12 E CB -0.500 29.201 29.700 0.001 0.000 0.762 12 E HN 0.401 nan 8.360 nan 0.000 0.448 13 A N 1.207 124.028 122.820 0.002 0.000 1.894 13 A HA -0.363 3.957 4.320 0.000 0.000 0.220 13 A C 2.096 179.681 177.584 0.001 0.000 1.237 13 A CA 2.455 54.493 52.037 0.001 0.000 0.660 13 A CB -0.843 18.158 19.000 0.002 0.000 0.835 13 A HN 0.151 nan 8.150 nan 0.000 0.461 14 R N 0.026 120.527 120.500 0.001 0.000 2.294 14 R HA -0.165 4.175 4.340 0.000 0.000 0.250 14 R C 0.629 176.929 176.300 0.001 0.000 1.181 14 R CA 1.698 57.799 56.100 0.001 0.000 1.016 14 R CB -0.284 30.017 30.300 0.001 0.000 0.869 14 R HN 0.771 nan 8.270 nan 0.000 0.476 15 K N -0.554 119.847 120.400 0.001 0.000 3.082 15 K HA 0.163 4.483 4.320 0.000 0.000 0.203 15 K C 0.208 176.808 176.600 0.000 0.000 1.177 15 K CA -0.150 56.138 56.287 0.000 0.000 1.041 15 K CB 0.632 33.132 32.500 0.000 0.000 1.312 15 K HN 0.068 nan 8.250 nan 0.000 0.526 16 L N 0.366 121.589 121.223 0.000 0.000 2.641 16 L HA 0.143 4.483 4.340 0.000 0.000 0.207 16 L C -0.409 176.461 176.870 -0.000 0.000 1.049 16 L CA 0.333 55.173 54.840 -0.000 0.000 0.866 16 L CB 0.711 42.770 42.059 -0.000 0.000 1.264 16 L HN 0.732 nan 8.230 nan 0.000 0.483 17 S N -1.872 113.827 115.700 -0.000 0.000 2.776 17 S HA -0.052 4.418 4.470 0.000 0.000 0.855 17 S C -2.399 172.201 174.600 -0.000 0.000 0.845 17 S CA -0.421 57.779 58.200 -0.000 0.000 1.517 17 S CB -1.520 61.680 63.200 -0.001 0.000 1.091 17 S HN -0.001 nan 8.310 nan 0.000 0.218 18 P HA -0.223 nan 4.420 nan 0.000 0.222 18 P C 1.765 179.064 177.300 -0.001 0.000 1.159 18 P CA 2.043 65.142 63.100 -0.000 0.000 0.920 18 P CB -0.012 31.688 31.700 -0.000 0.000 0.793 19 V N -0.449 119.464 119.914 -0.001 0.000 2.237 19 V HA -0.275 3.845 4.120 0.000 0.000 0.245 19 V C 2.306 178.398 176.094 -0.002 0.000 1.046 19 V CA 2.099 64.398 62.300 -0.002 0.000 1.007 19 V CB -1.238 30.584 31.823 -0.002 0.000 0.638 19 V HN 0.159 nan 8.190 nan 0.000 0.445 20 E N -0.226 119.973 120.200 -0.002 0.000 2.118 20 E HA -0.215 4.135 4.350 0.000 0.000 0.195 20 E C 2.211 178.810 176.600 -0.002 0.000 0.992 20 E CA 1.292 57.690 56.400 -0.002 0.000 0.804 20 E CB -0.202 29.497 29.700 -0.002 0.000 0.741 20 E HN 0.490 nan 8.360 nan 0.000 0.458 21 L N 0.860 122.082 121.223 -0.001 0.000 2.017 21 L HA -0.201 4.139 4.340 0.000 0.000 0.208 21 L C 2.522 179.391 176.870 -0.002 0.000 1.073 21 L CA 0.959 55.799 54.840 -0.001 0.000 0.745 21 L CB -0.391 41.668 42.059 -0.000 0.000 0.894 21 L HN 0.148 nan 8.230 nan 0.000 0.432 22 E N 0.614 120.813 120.200 -0.002 0.000 2.048 22 E HA -0.270 4.080 4.350 0.000 0.000 0.202 22 E C 2.122 178.720 176.600 -0.003 0.000 1.021 22 E CA 1.622 58.020 56.400 -0.002 0.000 0.825 22 E CB -0.134 29.564 29.700 -0.002 0.000 0.756 22 E HN 0.467 nan 8.360 nan 0.000 0.454 23 K N 0.274 120.672 120.400 -0.004 0.000 1.965 23 K HA -0.166 4.154 4.320 0.000 0.000 0.214 23 K C 2.229 178.826 176.600 -0.006 0.000 1.046 23 K CA 0.969 57.253 56.287 -0.005 0.000 0.944 23 K CB -0.571 31.926 32.500 -0.005 0.000 0.726 23 K HN 0.004 nan 8.250 nan 0.000 0.441 24 L N 1.787 123.007 121.223 -0.005 0.000 2.054 24 L HA -0.271 4.069 4.340 0.000 0.000 0.220 24 L C 2.123 178.990 176.870 -0.005 0.000 1.081 24 L CA 1.694 56.531 54.840 -0.005 0.000 0.780 24 L CB -0.782 41.276 42.059 -0.003 0.000 0.893 24 L HN 0.028 nan 8.230 nan 0.000 0.438 25 V N -0.149 119.763 119.914 -0.004 0.000 2.220 25 V HA -0.372 3.748 4.120 0.000 0.000 0.246 25 V C 2.705 178.796 176.094 -0.006 0.000 1.049 25 V CA 2.297 64.595 62.300 -0.003 0.000 1.003 25 V CB -0.748 31.074 31.823 -0.002 0.000 0.634 25 V HN 0.598 nan 8.190 nan 0.000 0.444 26 R N -0.075 120.421 120.500 -0.006 0.000 2.190 26 R HA -0.325 4.015 4.340 0.000 0.000 0.255 26 R C 2.193 178.485 176.300 -0.013 0.000 1.143 26 R CA 2.657 58.752 56.100 -0.009 0.000 0.965 26 R CB -0.326 29.969 30.300 -0.009 0.000 0.889 26 R HN 0.637 nan 8.270 nan 0.000 0.448 27 E N 0.175 120.367 120.200 -0.013 0.000 2.023 27 E HA -0.179 4.171 4.350 0.000 0.000 0.196 27 E C 1.870 178.459 176.600 -0.018 0.000 1.003 27 E CA 1.895 58.285 56.400 -0.017 0.000 0.809 27 E CB 0.005 29.696 29.700 -0.014 0.000 0.755 27 E HN 0.313 nan 8.360 nan 0.000 0.449 28 K N 0.743 121.135 120.400 -0.013 0.000 2.360 28 K HA -0.118 4.202 4.320 0.000 0.000 0.201 28 K C 1.714 178.308 176.600 -0.011 0.000 1.046 28 K CA 0.756 57.036 56.287 -0.011 0.000 0.940 28 K CB -0.022 32.475 32.500 -0.005 0.000 0.748 28 K HN 0.071 nan 8.250 nan 0.000 0.465 29 K N 0.815 121.208 120.400 -0.012 0.000 2.137 29 K HA -0.066 4.254 4.320 0.000 0.000 0.202 29 K C 2.222 178.810 176.600 -0.020 0.000 1.052 29 K CA 0.528 56.809 56.287 -0.010 0.000 0.961 29 K CB 0.023 32.519 32.500 -0.007 0.000 0.741 29 K HN 0.178 nan 8.250 nan 0.000 0.452 30 R N 1.789 122.271 120.500 -0.031 0.000 2.073 30 R HA -0.098 4.242 4.340 0.000 0.000 0.229 30 R C 1.941 178.204 176.300 -0.063 0.000 1.120 30 R CA 1.521 57.589 56.100 -0.053 0.000 0.967 30 R CB -0.151 30.115 30.300 -0.057 0.000 0.862 30 R HN 0.137 nan 8.270 nan 0.000 0.436 31 E N 0.676 120.849 120.200 -0.045 0.000 2.209 31 E HA -0.204 4.146 4.350 0.000 0.000 0.196 31 E C 1.977 178.557 176.600 -0.033 0.000 0.993 31 E CA 0.959 57.334 56.400 -0.041 0.000 0.819 31 E CB -0.041 29.642 29.700 -0.028 0.000 0.745 31 E HN 0.493 nan 8.360 nan 0.000 0.477 32 L N 0.291 121.500 121.223 -0.022 0.000 2.068 32 L HA -0.104 4.236 4.340 0.000 0.000 0.204 32 L C 2.651 179.528 176.870 0.011 0.000 1.076 32 L CA 1.049 55.887 54.840 -0.004 0.000 0.753 32 L CB -0.232 41.829 42.059 0.003 0.000 0.910 32 L HN 0.350 nan 8.230 nan 0.000 0.439 33 M N -0.099 119.499 119.600 -0.003 0.000 2.082 33 M HA -0.319 4.161 4.480 0.000 0.000 0.258 33 M C 1.910 178.208 176.300 -0.003 0.000 1.069 33 M CA 2.044 57.356 55.300 0.020 0.000 1.102 33 M CB -0.216 32.346 32.600 -0.064 0.000 1.336 33 M HN 0.280 nan 8.290 nan 0.000 0.404 34 E N 0.377 120.509 120.200 -0.114 0.000 2.065 34 E HA -0.266 4.084 4.350 0.000 0.000 0.201 34 E C 1.983 178.601 176.600 0.029 0.000 1.016 34 E CA 2.118 58.445 56.400 -0.121 0.000 0.818 34 E CB -0.424 29.216 29.700 -0.100 0.000 0.749 34 E HN 0.571 nan 8.360 nan 0.000 0.453 35 L N 0.426 121.667 121.223 0.030 0.000 2.012 35 L HA -0.218 4.122 4.340 0.000 0.000 0.210 35 L C 2.603 179.533 176.870 0.100 0.000 1.073 35 L CA 1.242 56.108 54.840 0.044 0.000 0.748 35 L CB -0.566 41.498 42.059 0.008 0.000 0.891 35 L HN 0.108 nan 8.230 nan 0.000 0.431 36 R N -0.665 119.918 120.500 0.138 0.000 2.154 36 R HA -0.207 4.133 4.340 0.000 0.000 0.248 36 R C 2.241 178.663 176.300 0.203 0.000 1.155 36 R CA 1.638 57.835 56.100 0.162 0.000 0.979 36 R CB -0.474 29.941 30.300 0.192 0.000 0.869 36 R HN 0.249 nan 8.270 nan 0.000 0.452 37 F N 0.935 120.877 119.950 -0.012 0.000 2.149 37 F HA -0.079 4.448 4.527 -0.000 0.000 0.294 37 F C 2.633 178.426 175.800 -0.011 0.000 1.095 37 F CA 1.066 59.059 58.000 -0.010 0.000 1.276 37 F CB -0.624 38.371 39.000 -0.009 0.000 1.023 37 F HN -0.046 nan 8.300 nan 0.000 0.480 38 Q N -0.023 119.895 119.800 0.197 0.000 2.030 38 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 38 Q C 2.478 178.510 176.000 0.053 0.000 0.986 38 Q CA 1.784 57.644 55.803 0.095 0.000 0.843 38 Q CB -0.568 28.204 28.738 0.058 0.000 0.904 38 Q HN 0.398 nan 8.270 nan 0.000 0.420 39 A N 1.157 124.005 122.820 0.046 0.000 1.859 39 A HA -0.298 4.023 4.320 0.000 0.000 0.217 39 A C 2.248 179.833 177.584 0.001 0.000 1.198 39 A CA 2.316 54.364 52.037 0.018 0.000 0.629 39 A CB -1.324 17.685 19.000 0.016 0.000 0.830 39 A HN 0.522 nan 8.150 nan 0.000 0.446 40 S N 0.415 116.108 115.700 -0.012 0.000 2.434 40 S HA -0.235 4.235 4.470 0.000 0.000 0.243 40 S C 1.433 176.000 174.600 -0.054 0.000 1.045 40 S CA 1.869 60.033 58.200 -0.059 0.000 1.019 40 S CB -0.921 62.190 63.200 -0.148 0.000 0.811 40 S HN 1.233 nan 8.310 nan 0.000 0.485 41 I N -3.416 117.136 120.570 -0.030 0.000 3.974 41 I HA 0.683 4.853 4.170 0.000 0.000 0.334 41 I C 1.419 177.532 176.117 -0.007 0.000 1.437 41 I CA 0.151 61.438 61.300 -0.022 0.000 1.113 41 I CB 0.204 38.196 38.000 -0.014 0.000 1.063 41 I HN 0.300 nan 8.210 nan 0.000 0.400 42 G N 0.970 109.767 108.800 -0.004 0.000 2.377 42 G HA2 -0.426 3.534 3.960 0.000 0.000 0.250 42 G HA3 -0.426 3.534 3.960 0.000 0.000 0.250 42 G C 0.483 175.386 174.900 0.005 0.000 1.039 42 G CA 0.698 45.797 45.100 -0.000 0.000 0.625 42 G HN 0.679 nan 8.290 nan 0.000 0.526 43 Q N 0.651 120.457 119.800 0.009 0.000 2.839 43 Q HA 0.371 4.711 4.340 0.000 0.000 0.229 43 Q C 1.335 177.343 176.000 0.012 0.000 1.140 43 Q CA 0.127 55.937 55.803 0.013 0.000 1.077 43 Q CB -0.237 28.513 28.738 0.020 0.000 1.335 43 Q HN 0.764 nan 8.270 nan 0.000 0.610 44 L N 1.913 123.143 121.223 0.012 0.000 7.334 44 L HA -0.207 4.133 4.340 0.000 0.000 0.353 44 L C -0.372 176.499 176.870 0.002 0.000 1.722 44 L CA 0.874 55.718 54.840 0.007 0.000 0.718 44 L CB -1.929 40.134 42.059 0.007 0.000 1.475 44 L HN 0.533 nan 8.230 nan 0.000 0.247 45 S N 0.510 116.210 115.700 -0.001 0.000 2.779 45 S HA 0.516 4.986 4.470 0.000 0.000 0.293 45 S C -0.402 174.189 174.600 -0.014 0.000 1.150 45 S CA -1.053 57.141 58.200 -0.011 0.000 1.057 45 S CB 2.061 65.260 63.200 -0.003 0.000 1.021 45 S HN 0.266 nan 8.310 nan 0.000 0.485 46 Q N 2.770 122.549 119.800 -0.035 0.000 2.842 46 Q HA 0.440 4.780 4.340 0.000 0.000 0.323 46 Q C 0.463 176.430 176.000 -0.056 0.000 1.111 46 Q CA -0.170 55.621 55.803 -0.019 0.000 1.047 46 Q CB -0.134 28.604 28.738 -0.000 0.000 1.280 46 Q HN 0.800 nan 8.270 nan 0.000 0.475 47 N N 1.735 120.420 118.700 -0.025 0.000 1.067 47 N HA -0.375 4.365 4.740 0.000 0.000 0.125 47 N C 1.195 176.642 175.510 -0.105 0.000 0.596 47 N CA 2.011 55.053 53.050 -0.013 0.000 0.839 47 N CB -0.796 37.727 38.487 0.061 0.000 1.300 47 N HN 0.875 nan 8.380 nan 0.000 0.629 48 H N 0.336 119.410 119.070 0.008 0.000 2.323 48 H HA -0.342 4.214 4.556 0.000 0.000 0.239 48 H C 1.349 176.682 175.328 0.008 0.000 1.186 48 H CA 2.615 58.668 56.048 0.007 0.000 1.186 48 H CB -0.888 28.878 29.762 0.006 0.000 1.549 48 H HN 0.605 nan 8.280 nan 0.000 0.563 49 K N 0.592 120.559 120.400 -0.723 0.000 2.228 49 K HA -0.086 4.234 4.320 0.000 0.000 0.205 49 K C 2.510 179.032 176.600 -0.130 0.000 1.045 49 K CA 1.729 57.788 56.287 -0.381 0.000 0.931 49 K CB 0.046 32.346 32.500 -0.333 0.000 0.727 49 K HN 0.476 nan 8.250 nan 0.000 0.458 50 I N 0.705 121.218 120.570 -0.094 0.000 2.404 50 I HA -0.184 3.986 4.170 0.000 0.000 0.231 50 I C 1.562 177.678 176.117 -0.002 0.000 1.064 50 I CA 0.520 61.801 61.300 -0.032 0.000 1.383 50 I CB -0.285 37.704 38.000 -0.018 0.000 1.171 50 I HN 0.067 nan 8.210 nan 0.000 0.422 51 R N 1.196 121.703 120.500 0.013 0.000 3.425 51 R HA -0.079 4.261 4.340 0.000 0.000 0.213 51 R C 0.287 176.609 176.300 0.038 0.000 1.890 51 R CA 0.862 56.977 56.100 0.025 0.000 1.589 51 R CB -0.524 29.793 30.300 0.030 0.000 1.095 51 R HN 0.401 nan 8.270 nan 0.000 0.547 52 D N -1.028 119.393 120.400 0.035 0.000 2.097 52 D HA -0.027 4.613 4.640 0.000 0.000 0.325 52 D C 1.196 177.515 176.300 0.032 0.000 1.087 52 D CA -0.121 53.909 54.000 0.050 0.000 0.917 52 D CB -0.054 40.806 40.800 0.100 0.000 1.784 52 D HN 0.261 nan 8.370 nan 0.000 0.532 53 L N 0.876 122.109 121.223 0.016 0.000 2.217 53 L HA 0.044 4.384 4.340 0.000 0.000 0.211 53 L C 1.892 178.767 176.870 0.009 0.000 1.107 53 L CA 0.902 55.747 54.840 0.008 0.000 0.783 53 L CB -0.056 42.001 42.059 -0.004 0.000 0.919 53 L HN -0.037 nan 8.230 nan 0.000 0.442 54 K N -0.117 120.290 120.400 0.011 0.000 2.097 54 K HA -0.120 4.200 4.320 0.000 0.000 0.205 54 K C 1.946 178.553 176.600 0.012 0.000 1.050 54 K CA 0.902 57.196 56.287 0.011 0.000 0.938 54 K CB -0.003 32.504 32.500 0.013 0.000 0.718 54 K HN 0.403 nan 8.250 nan 0.000 0.442 55 R N 0.648 121.157 120.500 0.015 0.000 2.236 55 R HA -0.053 4.287 4.340 0.000 0.000 0.208 55 R C 2.218 178.526 176.300 0.013 0.000 1.036 55 R CA 0.491 56.599 56.100 0.015 0.000 1.001 55 R CB 0.042 30.353 30.300 0.018 0.000 0.896 55 R HN 0.300 nan 8.270 nan 0.000 0.464 56 Q N 1.060 120.868 119.800 0.013 0.000 2.137 56 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 56 Q C 1.933 177.938 176.000 0.008 0.000 0.960 56 Q CA 1.001 56.810 55.803 0.011 0.000 0.847 56 Q CB 0.191 28.936 28.738 0.011 0.000 0.915 56 Q HN 0.309 nan 8.270 nan 0.000 0.448 57 I N 0.552 121.127 120.570 0.007 0.000 2.315 57 I HA -0.218 3.952 4.170 0.000 0.000 0.248 57 I C 2.379 178.500 176.117 0.006 0.000 1.117 57 I CA 0.822 62.125 61.300 0.005 0.000 1.404 57 I CB -0.473 37.530 38.000 0.005 0.000 1.071 57 I HN 0.261 nan 8.210 nan 0.000 0.419 58 A N 1.036 123.860 122.820 0.007 0.000 1.858 58 A HA -0.246 4.074 4.320 0.000 0.000 0.216 58 A C 2.388 179.976 177.584 0.006 0.000 1.190 58 A CA 1.756 53.797 52.037 0.006 0.000 0.617 58 A CB -0.662 18.342 19.000 0.007 0.000 0.827 58 A HN 0.239 nan 8.150 nan 0.000 0.443 59 R N -0.543 119.961 120.500 0.006 0.000 2.112 59 R HA -0.164 4.176 4.340 0.000 0.000 0.242 59 R C 2.102 178.404 176.300 0.004 0.000 1.137 59 R CA 1.978 58.081 56.100 0.006 0.000 0.944 59 R CB -0.616 29.688 30.300 0.007 0.000 0.857 59 R HN 0.566 nan 8.270 nan 0.000 0.435 60 L N -0.351 120.874 121.223 0.004 0.000 1.955 60 L HA -0.257 4.083 4.340 0.000 0.000 0.213 60 L C 2.194 179.066 176.870 0.003 0.000 1.072 60 L CA 1.125 55.967 54.840 0.003 0.000 0.755 60 L CB -0.537 41.523 42.059 0.002 0.000 0.888 60 L HN 0.228 nan 8.230 nan 0.000 0.432 61 L N -0.455 120.769 121.223 0.003 0.000 2.021 61 L HA -0.290 4.050 4.340 0.000 0.000 0.215 61 L C 2.613 179.484 176.870 0.003 0.000 1.074 61 L CA 2.095 56.937 54.840 0.003 0.000 0.760 61 L CB -1.374 40.687 42.059 0.003 0.000 0.889 61 L HN 0.266 nan 8.230 nan 0.000 0.433 62 T N -0.968 113.588 114.554 0.003 0.000 2.597 62 T HA -0.233 4.117 4.350 0.000 0.000 0.267 62 T C 1.980 176.681 174.700 0.002 0.000 1.053 62 T CA 1.978 64.080 62.100 0.003 0.000 1.165 62 T CB -0.340 68.530 68.868 0.003 0.000 0.863 62 T HN 0.127 nan 8.240 nan 0.000 0.427 63 V N 1.829 121.744 119.914 0.002 0.000 2.233 63 V HA -0.156 3.964 4.120 0.000 0.000 0.247 63 V C 2.451 178.546 176.094 0.002 0.000 1.050 63 V CA 1.936 64.237 62.300 0.002 0.000 1.010 63 V CB -0.886 30.938 31.823 0.002 0.000 0.637 63 V HN 0.492 nan 8.190 nan 0.000 0.444 64 L N 0.172 121.395 121.223 0.001 0.000 2.103 64 L HA -0.342 3.998 4.340 0.000 0.000 0.215 64 L C 2.246 179.117 176.870 0.001 0.000 1.080 64 L CA 2.591 57.432 54.840 0.001 0.000 0.764 64 L CB -0.450 41.610 42.059 0.001 0.000 0.890 64 L HN 0.487 nan 8.230 nan 0.000 0.435 65 N N -0.049 118.652 118.700 0.001 0.000 2.028 65 N HA -0.264 4.476 4.740 0.000 0.000 0.194 65 N C 1.737 177.248 175.510 0.001 0.000 1.050 65 N CA 2.015 55.066 53.050 0.001 0.000 0.848 65 N CB -0.161 38.327 38.487 0.002 0.000 1.038 65 N HN 0.560 nan 8.380 nan 0.000 0.423 66 E N 0.396 120.596 120.200 0.001 0.000 2.065 66 E HA -0.268 4.082 4.350 0.000 0.000 0.201 66 E C 1.336 177.937 176.600 0.001 0.000 1.016 66 E CA 1.089 57.490 56.400 0.001 0.000 0.818 66 E CB -0.357 29.344 29.700 0.001 0.000 0.749 66 E HN 0.187 nan 8.360 nan 0.000 0.453 67 K N 0.707 121.108 120.400 0.001 0.000 2.520 67 K HA -0.091 4.229 4.320 0.000 0.000 0.198 67 K C 0.305 176.905 176.600 0.001 0.000 1.045 67 K CA 0.782 57.069 56.287 0.001 0.000 0.934 67 K CB -0.145 32.356 32.500 0.001 0.000 0.766 67 K HN 0.239 nan 8.250 nan 0.000 0.483 68 R N 0.188 120.689 120.500 0.001 0.000 2.363 68 R HA 0.300 4.640 4.340 0.000 0.000 0.297 68 R C 0.434 176.734 176.300 0.001 0.000 1.208 68 R CA -0.186 55.914 56.100 0.001 0.000 1.121 68 R CB 1.122 31.423 30.300 0.001 0.000 1.124 68 R HN -0.004 nan 8.270 nan 0.000 0.561 69 R N 0.296 120.796 120.500 0.001 0.000 2.585 69 R HA -0.046 4.294 4.340 0.000 0.000 0.037 69 R C -0.568 175.732 176.300 0.001 0.000 0.813 69 R CA 0.032 56.133 56.100 0.001 0.000 3.081 69 R CB 0.191 30.491 30.300 0.001 0.000 1.138 69 R HN 0.389 nan 8.270 nan 0.000 0.530 70 Q N 0.730 120.530 119.800 0.000 0.000 3.394 70 Q HA 0.371 4.711 4.340 0.000 0.000 0.285 70 Q C -0.804 175.196 176.000 0.000 0.000 0.866 70 Q CA -0.226 55.578 55.803 0.000 0.000 0.844 70 Q CB 1.288 30.026 28.738 0.000 0.000 1.472 70 Q HN 0.210 nan 8.270 nan 0.000 0.401 71 N N -0.076 118.624 118.700 0.000 0.000 2.303 71 N HA -0.045 4.695 4.740 0.000 0.000 0.315 71 N C -0.295 175.215 175.510 0.000 0.000 1.322 71 N CA 0.826 53.877 53.050 0.000 0.000 1.935 71 N CB -0.145 38.342 38.487 0.000 0.000 1.856 71 N HN 0.403 nan 8.380 nan 0.000 0.989 72 A N 0.000 122.820 122.820 0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000