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 2wrl_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 0.000 176.607 176.600 0.012 0.000 0.000 2 K CA 0.000 56.295 56.287 0.013 0.000 0.000 2 K CB 0.000 32.511 32.500 0.019 0.000 0.000 3 L N 2.019 123.247 121.223 0.008 0.000 2.171 3 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 3 L C 1.699 178.573 176.870 0.007 0.000 1.084 3 L CA 2.384 57.228 54.840 0.007 0.000 0.771 3 L CB -0.388 41.674 42.059 0.004 0.000 0.890 3 L HN 0.545 nan 8.230 nan 0.000 0.437 4 S N -0.531 115.173 115.700 0.007 0.000 2.406 4 S HA -0.270 4.200 4.470 -0.000 0.000 0.211 4 S C 1.545 176.150 174.600 0.008 0.000 1.045 4 S CA 1.091 59.295 58.200 0.006 0.000 1.058 4 S CB -0.867 62.336 63.200 0.005 0.000 1.044 4 S HN 0.486 nan 8.310 nan 0.000 0.413 5 E N 1.013 121.218 120.200 0.009 0.000 2.277 5 E HA -0.202 4.148 4.350 -0.000 0.000 0.216 5 E C 1.947 178.553 176.600 0.010 0.000 1.068 5 E CA 1.614 58.020 56.400 0.011 0.000 0.866 5 E CB -0.932 28.777 29.700 0.014 0.000 0.749 5 E HN 0.446 nan 8.360 nan 0.000 0.465 6 V N 0.607 120.528 119.914 0.011 0.000 2.794 6 V HA -0.278 3.842 4.120 -0.000 0.000 0.260 6 V C 1.975 178.074 176.094 0.008 0.000 1.103 6 V CA 1.936 64.242 62.300 0.010 0.000 1.125 6 V CB -0.582 31.247 31.823 0.010 0.000 0.702 6 V HN 0.250 nan 8.190 nan 0.000 0.494 7 R N -0.677 119.827 120.500 0.007 0.000 2.206 7 R HA 0.096 4.436 4.340 -0.000 0.000 0.198 7 R C 2.293 178.596 176.300 0.005 0.000 0.986 7 R CA 0.212 56.315 56.100 0.005 0.000 1.029 7 R CB -0.053 30.250 30.300 0.005 0.000 0.966 7 R HN 0.397 nan 8.270 nan 0.000 0.487 8 K N 1.451 121.854 120.400 0.006 0.000 1.984 8 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 8 K C 2.016 178.619 176.600 0.005 0.000 1.046 8 K CA 1.468 57.758 56.287 0.005 0.000 0.934 8 K CB 0.094 32.597 32.500 0.006 0.000 0.717 8 K HN 0.099 nan 8.250 nan 0.000 0.438 9 Q N 0.547 120.351 119.800 0.006 0.000 2.197 9 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 9 Q C 2.138 178.141 176.000 0.005 0.000 0.993 9 Q CA 1.684 57.490 55.803 0.006 0.000 0.883 9 Q CB -0.239 28.504 28.738 0.007 0.000 0.916 9 Q HN 0.316 nan 8.270 nan 0.000 0.418 10 L N 0.317 121.543 121.223 0.005 0.000 2.023 10 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 10 L C 2.283 179.155 176.870 0.004 0.000 1.073 10 L CA 1.308 56.150 54.840 0.004 0.000 0.745 10 L CB -0.213 41.849 42.059 0.004 0.000 0.900 10 L HN 0.246 nan 8.230 nan 0.000 0.435 11 E N -0.333 119.869 120.200 0.004 0.000 2.077 11 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 11 E C 1.974 178.576 176.600 0.003 0.000 0.989 11 E CA 1.153 57.555 56.400 0.003 0.000 0.800 11 E CB -0.061 29.641 29.700 0.003 0.000 0.746 11 E HN 0.498 nan 8.360 nan 0.000 0.452 12 E N 0.807 121.010 120.200 0.003 0.000 2.013 12 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 12 E C 2.165 178.767 176.600 0.003 0.000 1.018 12 E CA 1.273 57.675 56.400 0.003 0.000 0.834 12 E CB -0.223 29.480 29.700 0.004 0.000 0.770 12 E HN 0.244 nan 8.360 nan 0.000 0.459 13 A N 1.526 124.348 122.820 0.003 0.000 1.865 13 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 13 A C 2.018 179.604 177.584 0.003 0.000 1.191 13 A CA 1.399 53.438 52.037 0.003 0.000 0.623 13 A CB -0.525 18.477 19.000 0.003 0.000 0.826 13 A HN 0.076 nan 8.150 nan 0.000 0.444 14 R N 0.556 121.057 120.500 0.003 0.000 2.208 14 R HA -0.204 4.136 4.340 -0.000 0.000 0.262 14 R C 1.007 177.309 176.300 0.002 0.000 1.166 14 R CA 2.018 58.120 56.100 0.002 0.000 0.987 14 R CB -0.776 29.525 30.300 0.002 0.000 0.887 14 R HN 0.852 nan 8.270 nan 0.000 0.459 15 K N 0.229 120.630 120.400 0.002 0.000 3.109 15 K HA 0.262 4.582 4.320 -0.000 0.000 0.214 15 K C 0.665 177.267 176.600 0.002 0.000 1.196 15 K CA -0.057 56.231 56.287 0.002 0.000 1.115 15 K CB 0.267 32.768 32.500 0.002 0.000 1.103 15 K HN 0.051 nan 8.250 nan 0.000 0.467 16 L N 0.566 121.791 121.223 0.002 0.000 3.086 16 L HA 0.133 4.473 4.340 -0.000 0.000 0.274 16 L C -0.335 176.536 176.870 0.002 0.000 1.184 16 L CA -0.295 54.546 54.840 0.002 0.000 1.002 16 L CB 0.395 42.455 42.059 0.002 0.000 1.383 16 L HN 0.684 nan 8.230 nan 0.000 0.582 17 S N -0.513 115.188 115.700 0.002 0.000 3.663 17 S HA -0.100 4.370 4.470 -0.000 0.000 0.779 17 S C -2.138 172.463 174.600 0.002 0.000 1.254 17 S CA -0.143 58.057 58.200 0.002 0.000 1.164 17 S CB -1.383 61.818 63.200 0.001 0.000 0.532 17 S HN 0.105 nan 8.310 nan 0.000 0.505 18 P HA -0.033 nan 4.420 nan 0.000 0.210 18 P C 1.753 179.054 177.300 0.002 0.000 1.192 18 P CA 1.776 64.877 63.100 0.002 0.000 0.913 18 P CB -0.433 31.268 31.700 0.001 0.000 0.774 19 V N 0.952 120.867 119.914 0.002 0.000 2.439 19 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 19 V C 2.872 178.967 176.094 0.002 0.000 1.074 19 V CA 2.421 64.722 62.300 0.002 0.000 1.076 19 V CB -1.535 30.289 31.823 0.002 0.000 0.664 19 V HN 0.249 nan 8.190 nan 0.000 0.461 20 E N 0.913 121.114 120.200 0.002 0.000 1.998 20 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 20 E C 2.047 178.649 176.600 0.002 0.000 1.003 20 E CA 1.948 58.349 56.400 0.002 0.000 0.829 20 E CB -0.615 29.086 29.700 0.002 0.000 0.777 20 E HN 0.456 nan 8.360 nan 0.000 0.460 21 L N 0.543 121.768 121.223 0.002 0.000 2.030 21 L HA -0.325 4.015 4.340 -0.000 0.000 0.222 21 L C 2.752 179.624 176.870 0.003 0.000 1.082 21 L CA 2.270 57.112 54.840 0.003 0.000 0.785 21 L CB -0.935 41.125 42.059 0.002 0.000 0.895 21 L HN 0.352 nan 8.230 nan 0.000 0.439 22 E N 0.112 120.314 120.200 0.003 0.000 2.097 22 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 22 E C 2.179 178.780 176.600 0.003 0.000 1.000 22 E CA 1.436 57.838 56.400 0.003 0.000 0.804 22 E CB -0.135 29.567 29.700 0.003 0.000 0.740 22 E HN 0.504 nan 8.360 nan 0.000 0.454 23 K N 0.484 120.886 120.400 0.003 0.000 2.296 23 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 23 K C 2.211 178.813 176.600 0.003 0.000 1.048 23 K CA 0.135 56.424 56.287 0.003 0.000 0.966 23 K CB 0.063 32.565 32.500 0.003 0.000 0.754 23 K HN 0.152 nan 8.250 nan 0.000 0.466 24 L N 0.901 122.126 121.223 0.003 0.000 1.973 24 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 24 L C 2.087 178.959 176.870 0.004 0.000 1.073 24 L CA 1.235 56.077 54.840 0.003 0.000 0.746 24 L CB -0.376 41.685 42.059 0.003 0.000 0.891 24 L HN -0.104 nan 8.230 nan 0.000 0.433 25 V N 0.631 120.547 119.914 0.004 0.000 2.250 25 V HA -0.397 3.723 4.120 -0.000 0.000 0.253 25 V C 2.710 178.808 176.094 0.006 0.000 1.065 25 V CA 2.426 64.729 62.300 0.004 0.000 1.039 25 V CB -1.076 30.750 31.823 0.004 0.000 0.647 25 V HN 0.510 nan 8.190 nan 0.000 0.446 26 R N -0.160 120.344 120.500 0.006 0.000 2.140 26 R HA -0.276 4.064 4.340 -0.000 0.000 0.250 26 R C 2.226 178.532 176.300 0.009 0.000 1.150 26 R CA 2.272 58.377 56.100 0.007 0.000 0.966 26 R CB -0.521 29.783 30.300 0.007 0.000 0.869 26 R HN 0.707 nan 8.270 nan 0.000 0.445 27 E N 0.440 120.644 120.200 0.007 0.000 2.006 27 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 27 E C 1.983 178.588 176.600 0.008 0.000 0.993 27 E CA 0.565 56.969 56.400 0.007 0.000 0.808 27 E CB -0.054 29.649 29.700 0.005 0.000 0.764 27 E HN 0.083 nan 8.360 nan 0.000 0.449 28 K N 1.236 121.640 120.400 0.006 0.000 2.207 28 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 28 K C 1.892 178.497 176.600 0.008 0.000 1.046 28 K CA 1.312 57.603 56.287 0.006 0.000 0.929 28 K CB -0.233 32.269 32.500 0.004 0.000 0.720 28 K HN 0.121 nan 8.250 nan 0.000 0.463 29 K N 0.095 120.501 120.400 0.010 0.000 2.031 29 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 29 K C 2.244 178.859 176.600 0.025 0.000 1.049 29 K CA 0.801 57.096 56.287 0.014 0.000 0.939 29 K CB -0.131 32.377 32.500 0.013 0.000 0.717 29 K HN 0.106 nan 8.250 nan 0.000 0.438 30 R N 1.753 122.268 120.500 0.026 0.000 2.117 30 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 30 R C 1.703 178.026 176.300 0.038 0.000 1.143 30 R CA 1.631 57.752 56.100 0.036 0.000 0.968 30 R CB 0.012 30.326 30.300 0.024 0.000 0.863 30 R HN 0.251 nan 8.270 nan 0.000 0.444 31 E N 0.671 120.885 120.200 0.023 0.000 2.005 31 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 31 E C 2.092 178.708 176.600 0.027 0.000 1.010 31 E CA 1.515 57.926 56.400 0.019 0.000 0.825 31 E CB -0.315 29.390 29.700 0.007 0.000 0.769 31 E HN 0.336 nan 8.360 nan 0.000 0.456 32 L N 0.842 122.076 121.223 0.018 0.000 2.137 32 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 32 L C 2.501 179.390 176.870 0.032 0.000 1.085 32 L CA 1.197 56.046 54.840 0.014 0.000 0.760 32 L CB -0.087 41.975 42.059 0.005 0.000 0.893 32 L HN 0.299 nan 8.230 nan 0.000 0.434 33 M N -1.224 118.411 119.600 0.058 0.000 2.248 33 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 33 M C 1.910 178.335 176.300 0.208 0.000 1.079 33 M CA 1.437 56.800 55.300 0.105 0.000 1.150 33 M CB 0.016 32.691 32.600 0.126 0.000 1.366 33 M HN 0.086 nan 8.290 nan 0.000 0.433 34 E N 0.906 121.197 120.200 0.150 0.000 2.338 34 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 34 E C 1.704 178.372 176.600 0.114 0.000 1.007 34 E CA 0.736 57.214 56.400 0.129 0.000 0.849 34 E CB -0.296 29.431 29.700 0.044 0.000 0.774 34 E HN 0.625 nan 8.360 nan 0.000 0.506 35 L N 0.136 121.411 121.223 0.087 0.000 2.115 35 L HA 0.006 4.346 4.340 -0.000 0.000 0.200 35 L C 2.512 179.424 176.870 0.070 0.000 1.094 35 L CA 1.160 56.031 54.840 0.052 0.000 0.769 35 L CB -0.361 41.705 42.059 0.011 0.000 0.931 35 L HN 0.088 nan 8.230 nan 0.000 0.455 36 R N -0.653 119.877 120.500 0.049 0.000 2.139 36 R HA -0.276 4.064 4.340 -0.000 0.000 0.243 36 R C 2.170 178.505 176.300 0.057 0.000 1.145 36 R CA 2.117 58.229 56.100 0.020 0.000 0.976 36 R CB -1.387 28.895 30.300 -0.030 0.000 0.866 36 R HN 0.311 nan 8.270 nan 0.000 0.449 37 F N 2.112 122.055 119.950 -0.012 0.000 2.346 37 F HA -0.226 4.301 4.527 -0.000 0.000 0.301 37 F C 2.255 178.050 175.800 -0.008 0.000 1.070 37 F CA 1.767 59.761 58.000 -0.009 0.000 1.407 37 F CB 0.203 39.198 39.000 -0.009 0.000 1.072 37 F HN 0.335 nan 8.300 nan 0.000 0.543 38 Q N -1.956 117.970 119.800 0.210 0.000 2.322 38 Q HA 0.287 4.627 4.340 -0.000 0.000 0.250 38 Q C 1.839 177.881 176.000 0.071 0.000 0.853 38 Q CA 0.470 56.346 55.803 0.122 0.000 0.951 38 Q CB -0.257 28.526 28.738 0.074 0.000 1.114 38 Q HN 0.125 nan 8.270 nan 0.000 0.523 39 A N 1.870 124.724 122.820 0.056 0.000 2.019 39 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 39 A C 2.283 179.879 177.584 0.020 0.000 1.164 39 A CA 1.865 53.917 52.037 0.025 0.000 0.644 39 A CB -0.536 18.469 19.000 0.009 0.000 0.805 39 A HN 0.536 nan 8.150 nan 0.000 0.449 40 S N 0.114 115.829 115.700 0.025 0.000 2.470 40 S HA 0.015 4.485 4.470 -0.000 0.000 0.222 40 S C 1.534 176.153 174.600 0.030 0.000 1.024 40 S CA 0.494 58.702 58.200 0.013 0.000 0.931 40 S CB -0.786 62.406 63.200 -0.014 0.000 0.791 40 S HN 0.884 nan 8.310 nan 0.000 0.513 41 I N -0.162 120.441 120.570 0.056 0.000 3.493 41 I HA 0.371 4.541 4.170 -0.000 0.000 0.311 41 I C 1.374 177.512 176.117 0.035 0.000 1.210 41 I CA 0.244 61.577 61.300 0.055 0.000 1.210 41 I CB -1.473 36.569 38.000 0.070 0.000 0.993 41 I HN 0.432 nan 8.210 nan 0.000 0.539 42 G N 1.767 110.583 108.800 0.027 0.000 2.889 42 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.308 42 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.308 42 G C 0.135 175.047 174.900 0.020 0.000 1.248 42 G CA 0.463 45.575 45.100 0.020 0.000 0.982 42 G HN 0.647 nan 8.290 nan 0.000 0.571 43 Q N 0.554 120.366 119.800 0.018 0.000 2.523 43 Q HA 0.474 4.814 4.340 -0.000 0.000 0.283 43 Q C 0.604 176.616 176.000 0.019 0.000 1.140 43 Q CA 0.596 56.409 55.803 0.017 0.000 0.981 43 Q CB 0.185 28.932 28.738 0.015 0.000 1.310 43 Q HN 1.041 nan 8.270 nan 0.000 0.483 44 L N 0.794 122.027 121.223 0.017 0.000 3.523 44 L HA -0.249 4.091 4.340 -0.000 0.000 0.668 44 L C -1.051 175.829 176.870 0.017 0.000 1.211 44 L CA 0.295 55.145 54.840 0.016 0.000 1.096 44 L CB -2.070 39.999 42.059 0.016 0.000 1.617 44 L HN 0.864 nan 8.230 nan 0.000 0.873 45 S N 0.631 116.340 115.700 0.016 0.000 2.580 45 S HA 0.757 5.227 4.470 -0.000 0.000 0.281 45 S C -1.315 173.296 174.600 0.019 0.000 1.129 45 S CA -1.232 56.975 58.200 0.012 0.000 0.862 45 S CB 2.608 65.817 63.200 0.014 0.000 1.090 45 S HN 0.268 nan 8.310 nan 0.000 0.451 46 Q N 1.596 121.402 119.800 0.010 0.000 2.280 46 Q HA 0.422 4.762 4.340 -0.000 0.000 0.259 46 Q C 0.112 176.133 176.000 0.034 0.000 0.964 46 Q CA -0.524 55.308 55.803 0.048 0.000 0.844 46 Q CB 1.699 30.497 28.738 0.100 0.000 1.334 46 Q HN 0.798 nan 8.270 nan 0.000 0.423 47 N N 2.440 121.194 118.700 0.090 0.000 1.013 47 N HA -0.330 4.410 4.740 -0.000 0.000 0.155 47 N C 1.452 176.999 175.510 0.061 0.000 0.342 47 N CA 2.262 55.371 53.050 0.098 0.000 0.853 47 N CB -0.568 38.000 38.487 0.136 0.000 1.579 47 N HN 0.904 nan 8.380 nan 0.000 1.140 48 H N 0.521 119.593 119.070 0.004 0.000 2.211 48 H HA -0.340 4.216 4.556 0.000 0.000 0.256 48 H C 1.553 176.884 175.328 0.005 0.000 1.157 48 H CA 2.310 58.361 56.048 0.004 0.000 1.270 48 H CB -1.062 28.702 29.762 0.004 0.000 1.531 48 H HN 0.296 nan 8.280 nan 0.000 0.580 49 K N 0.889 120.696 120.400 -0.988 0.000 2.192 49 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 49 K C 2.679 179.151 176.600 -0.215 0.000 1.046 49 K CA 2.111 58.056 56.287 -0.570 0.000 0.937 49 K CB -0.549 31.665 32.500 -0.476 0.000 0.734 49 K HN 0.543 nan 8.250 nan 0.000 0.473 50 I N 0.561 121.044 120.570 -0.145 0.000 2.188 50 I HA -0.235 3.935 4.170 -0.000 0.000 0.237 50 I C 2.433 178.526 176.117 -0.039 0.000 1.073 50 I CA 1.020 62.280 61.300 -0.068 0.000 1.359 50 I CB -0.339 37.634 38.000 -0.045 0.000 1.083 50 I HN 0.215 nan 8.210 nan 0.000 0.412 51 R N 0.803 121.290 120.500 -0.021 0.000 2.316 51 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 51 R C 1.115 177.417 176.300 0.005 0.000 1.137 51 R CA 1.467 57.567 56.100 0.000 0.000 1.012 51 R CB -0.591 29.720 30.300 0.018 0.000 0.859 51 R HN 0.415 nan 8.270 nan 0.000 0.474 52 D N 1.066 121.464 120.400 -0.004 0.000 2.394 52 D HA -0.006 4.634 4.640 -0.000 0.000 0.237 52 D C 1.998 178.296 176.300 -0.005 0.000 1.028 52 D CA 0.550 54.553 54.000 0.006 0.000 0.937 52 D CB -0.309 40.499 40.800 0.013 0.000 1.072 52 D HN 0.110 nan 8.370 nan 0.000 0.457 53 L N 1.190 122.401 121.223 -0.020 0.000 2.113 53 L HA -0.317 4.023 4.340 -0.000 0.000 0.221 53 L C 2.240 179.105 176.870 -0.007 0.000 1.084 53 L CA 1.675 56.506 54.840 -0.015 0.000 0.787 53 L CB -0.058 41.987 42.059 -0.024 0.000 0.893 53 L HN 0.038 nan 8.230 nan 0.000 0.440 54 K N -0.883 119.512 120.400 -0.008 0.000 1.975 54 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 54 K C 2.029 178.628 176.600 -0.000 0.000 1.041 54 K CA 1.180 57.464 56.287 -0.004 0.000 0.942 54 K CB -0.307 32.190 32.500 -0.006 0.000 0.729 54 K HN 0.200 nan 8.250 nan 0.000 0.439 55 R N 1.104 121.605 120.500 0.002 0.000 2.226 55 R HA -0.180 4.160 4.340 -0.000 0.000 0.246 55 R C 2.402 178.705 176.300 0.006 0.000 1.161 55 R CA 1.151 57.255 56.100 0.005 0.000 0.997 55 R CB -0.090 30.216 30.300 0.010 0.000 0.870 55 R HN 0.337 nan 8.270 nan 0.000 0.465 56 Q N 0.263 120.066 119.800 0.005 0.000 2.049 56 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 56 Q C 2.127 178.129 176.000 0.004 0.000 0.971 56 Q CA 0.998 56.804 55.803 0.005 0.000 0.833 56 Q CB 0.113 28.854 28.738 0.005 0.000 0.896 56 Q HN 0.341 nan 8.270 nan 0.000 0.434 57 I N 0.736 121.308 120.570 0.002 0.000 2.423 57 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 57 I C 2.374 178.493 176.117 0.002 0.000 1.151 57 I CA 1.033 62.334 61.300 0.002 0.000 1.421 57 I CB -1.666 36.335 38.000 0.001 0.000 1.079 57 I HN 0.002 nan 8.210 nan 0.000 0.431 58 A N 3.292 126.113 122.820 0.002 0.000 1.870 58 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 58 A C 2.549 180.134 177.584 0.003 0.000 1.286 58 A CA 3.098 55.136 52.037 0.002 0.000 0.682 58 A CB -0.853 18.149 19.000 0.003 0.000 0.844 58 A HN 0.535 nan 8.150 nan 0.000 0.460 59 R N -0.392 120.110 120.500 0.003 0.000 2.062 59 R HA 0.048 4.388 4.340 -0.000 0.000 0.229 59 R C 2.216 178.517 176.300 0.003 0.000 1.128 59 R CA 1.318 57.420 56.100 0.003 0.000 0.960 59 R CB -1.321 28.981 30.300 0.004 0.000 0.855 59 R HN 0.510 nan 8.270 nan 0.000 0.432 60 L N 1.166 122.391 121.223 0.003 0.000 2.113 60 L HA -0.263 4.077 4.340 -0.000 0.000 0.221 60 L C 2.498 179.369 176.870 0.003 0.000 1.084 60 L CA 1.826 56.668 54.840 0.003 0.000 0.787 60 L CB -0.240 41.821 42.059 0.003 0.000 0.893 60 L HN 0.244 nan 8.230 nan 0.000 0.440 61 L N -2.036 119.189 121.223 0.002 0.000 2.095 61 L HA -0.132 4.208 4.340 -0.000 0.000 0.204 61 L C 2.423 179.294 176.870 0.002 0.000 1.080 61 L CA 1.354 56.195 54.840 0.002 0.000 0.759 61 L CB -1.160 40.900 42.059 0.002 0.000 0.914 61 L HN 0.173 nan 8.230 nan 0.000 0.439 62 T N 0.060 114.615 114.554 0.002 0.000 2.760 62 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 62 T C 1.972 176.673 174.700 0.002 0.000 1.047 62 T CA 1.464 63.565 62.100 0.002 0.000 1.139 62 T CB -0.326 68.543 68.868 0.002 0.000 0.855 62 T HN 0.092 nan 8.240 nan 0.000 0.471 63 V N 0.761 120.676 119.914 0.002 0.000 2.379 63 V HA 0.033 4.153 4.120 -0.000 0.000 0.245 63 V C 2.262 178.357 176.094 0.002 0.000 1.044 63 V CA 1.191 63.492 62.300 0.002 0.000 1.036 63 V CB -0.341 31.483 31.823 0.002 0.000 0.664 63 V HN 0.467 nan 8.190 nan 0.000 0.453 64 L N 0.112 121.336 121.223 0.002 0.000 2.549 64 L HA -0.157 4.183 4.340 -0.000 0.000 0.230 64 L C 1.928 178.799 176.870 0.001 0.000 1.162 64 L CA 1.168 56.009 54.840 0.002 0.000 0.834 64 L CB -0.396 41.664 42.059 0.002 0.000 0.947 64 L HN 0.452 nan 8.230 nan 0.000 0.452 65 N N -0.477 118.223 118.700 0.001 0.000 2.322 65 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 65 N C 1.694 177.204 175.510 0.001 0.000 1.037 65 N CA 1.005 54.056 53.050 0.001 0.000 0.869 65 N CB 0.057 38.544 38.487 0.001 0.000 1.036 65 N HN 0.321 nan 8.380 nan 0.000 0.439 66 E N 0.769 120.969 120.200 0.001 0.000 2.153 66 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 66 E C 1.059 177.660 176.600 0.001 0.000 0.988 66 E CA 0.911 57.312 56.400 0.001 0.000 0.811 66 E CB 0.025 29.725 29.700 0.001 0.000 0.746 66 E HN 0.202 nan 8.360 nan 0.000 0.466 67 K N 1.202 121.603 120.400 0.001 0.000 2.017 67 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 67 K C 2.206 178.806 176.600 0.001 0.000 1.035 67 K CA 0.730 57.018 56.287 0.001 0.000 0.947 67 K CB -0.636 31.865 32.500 0.001 0.000 0.749 67 K HN 0.041 nan 8.250 nan 0.000 0.443 68 R N 1.637 122.137 120.500 0.001 0.000 2.228 68 R HA -0.253 4.087 4.340 -0.000 0.000 0.264 68 R C 2.395 178.695 176.300 0.001 0.000 1.179 68 R CA 2.194 58.295 56.100 0.001 0.000 0.998 68 R CB -0.054 30.247 30.300 0.001 0.000 0.885 68 R HN 0.301 nan 8.270 nan 0.000 0.466 69 R N -0.248 120.252 120.500 0.001 0.000 2.048 69 R HA 0.074 4.414 4.340 -0.000 0.000 0.224 69 R C 0.206 176.507 176.300 0.001 0.000 1.163 69 R CA 0.444 56.545 56.100 0.001 0.000 0.956 69 R CB -0.213 30.088 30.300 0.001 0.000 0.849 69 R HN 0.175 nan 8.270 nan 0.000 0.435 70 Q N -0.969 118.832 119.800 0.001 0.000 0.798 70 Q HA -0.128 4.212 4.340 -0.000 0.000 0.128 70 Q C -0.731 175.269 176.000 0.001 0.000 1.137 70 Q CA 0.659 56.463 55.803 0.001 0.000 0.195 70 Q CB -0.630 28.109 28.738 0.001 0.000 5.513 70 Q HN 0.590 nan 8.270 nan 0.000 0.290 71 N N -2.028 116.672 118.700 0.001 0.000 2.636 71 N HA 0.301 5.041 4.740 -0.000 0.000 0.356 71 N C -1.142 174.368 175.510 0.001 0.000 0.580 71 N CA 0.711 53.761 53.050 0.001 0.000 1.588 71 N CB 0.264 38.751 38.487 0.001 0.000 1.421 71 N HN 0.579 nan 8.380 nan 0.000 1.781 72 A N 0.000 122.820 122.820 0.001 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 0.001 0.000 0.000 72 A CB 0.000 19.000 19.000 0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000