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 3kni_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 0.000 176.605 176.600 0.008 0.000 0.000 2 K CA 0.000 56.296 56.287 0.014 0.000 0.000 2 K CB 0.000 32.513 32.500 0.022 0.000 0.000 3 L N 0.290 121.519 121.223 0.009 0.000 2.102 3 L HA 0.107 4.447 4.340 0.000 0.000 0.202 3 L C 1.935 178.807 176.870 0.004 0.000 1.076 3 L CA 1.749 56.592 54.840 0.006 0.000 0.761 3 L CB -0.420 41.644 42.059 0.007 0.000 0.921 3 L HN 0.289 nan 8.230 nan 0.000 0.444 4 S N 0.105 115.808 115.700 0.005 0.000 2.369 4 S HA -0.322 4.148 4.470 0.000 0.000 0.225 4 S C 1.768 176.369 174.600 0.001 0.000 1.043 4 S CA 2.149 60.351 58.200 0.003 0.000 1.074 4 S CB -0.468 62.734 63.200 0.004 0.000 0.962 4 S HN 0.564 nan 8.310 nan 0.000 0.433 5 E N -0.067 120.134 120.200 0.001 0.000 2.233 5 E HA -0.151 4.199 4.350 0.000 0.000 0.199 5 E C 2.065 178.663 176.600 -0.003 0.000 1.004 5 E CA 1.494 57.893 56.400 -0.002 0.000 0.819 5 E CB -0.320 29.378 29.700 -0.004 0.000 0.738 5 E HN 0.513 nan 8.360 nan 0.000 0.478 6 V N 1.731 121.644 119.914 -0.002 0.000 2.307 6 V HA -0.309 3.811 4.120 0.000 0.000 0.245 6 V C 2.439 178.531 176.094 -0.003 0.000 1.045 6 V CA 2.287 64.585 62.300 -0.003 0.000 1.024 6 V CB -0.843 30.979 31.823 -0.002 0.000 0.651 6 V HN 0.336 nan 8.190 nan 0.000 0.449 7 R N 1.201 121.700 120.500 -0.001 0.000 2.094 7 R HA -0.214 4.126 4.340 0.000 0.000 0.239 7 R C 2.271 178.569 176.300 -0.002 0.000 1.137 7 R CA 1.975 58.074 56.100 -0.001 0.000 0.943 7 R CB -0.644 29.656 30.300 -0.000 0.000 0.850 7 R HN 0.364 nan 8.270 nan 0.000 0.433 8 K N 0.538 120.937 120.400 -0.002 0.000 2.057 8 K HA -0.147 4.173 4.320 0.000 0.000 0.206 8 K C 2.335 178.933 176.600 -0.004 0.000 1.050 8 K CA 1.579 57.864 56.287 -0.002 0.000 0.935 8 K CB -0.103 32.396 32.500 -0.002 0.000 0.715 8 K HN 0.369 nan 8.250 nan 0.000 0.439 9 Q N 0.627 120.424 119.800 -0.005 0.000 2.248 9 Q HA -0.153 4.187 4.340 0.000 0.000 0.208 9 Q C 1.996 177.993 176.000 -0.005 0.000 0.984 9 Q CA 1.076 56.875 55.803 -0.006 0.000 0.875 9 Q CB 0.087 28.820 28.738 -0.008 0.000 0.910 9 Q HN 0.315 nan 8.270 nan 0.000 0.433 10 L N -0.329 120.892 121.223 -0.004 0.000 2.062 10 L HA -0.131 4.209 4.340 0.000 0.000 0.202 10 L C 2.098 178.966 176.870 -0.003 0.000 1.079 10 L CA 0.966 55.804 54.840 -0.003 0.000 0.755 10 L CB -0.393 41.664 42.059 -0.003 0.000 0.913 10 L HN 0.175 nan 8.230 nan 0.000 0.445 11 E N 0.070 120.269 120.200 -0.002 0.000 2.136 11 E HA -0.308 4.042 4.350 0.000 0.000 0.202 11 E C 1.907 178.506 176.600 -0.002 0.000 1.019 11 E CA 1.623 58.022 56.400 -0.002 0.000 0.819 11 E CB -0.176 29.523 29.700 -0.002 0.000 0.739 11 E HN 0.487 nan 8.360 nan 0.000 0.458 12 E N 0.448 120.646 120.200 -0.003 0.000 1.998 12 E HA -0.197 4.153 4.350 0.000 0.000 0.196 12 E C 2.271 178.869 176.600 -0.004 0.000 1.003 12 E CA 0.851 57.249 56.400 -0.003 0.000 0.829 12 E CB -0.221 29.476 29.700 -0.004 0.000 0.777 12 E HN 0.263 nan 8.360 nan 0.000 0.460 13 A N 1.689 124.507 122.820 -0.004 0.000 1.927 13 A HA -0.201 4.119 4.320 0.000 0.000 0.220 13 A C 1.755 179.337 177.584 -0.004 0.000 1.185 13 A CA 1.274 53.309 52.037 -0.004 0.000 0.639 13 A CB -0.629 18.367 19.000 -0.005 0.000 0.820 13 A HN 0.146 nan 8.150 nan 0.000 0.451 14 R N 0.279 120.778 120.500 -0.003 0.000 2.808 14 R HA -0.015 4.325 4.340 0.000 0.000 0.215 14 R C -0.528 175.771 176.300 -0.002 0.000 1.569 14 R CA 1.116 57.214 56.100 -0.003 0.000 1.396 14 R CB -0.855 29.444 30.300 -0.002 0.000 1.048 14 R HN 0.824 nan 8.270 nan 0.000 0.501 15 K N -1.344 119.055 120.400 -0.003 0.000 2.788 15 K HA 0.113 4.433 4.320 0.000 0.000 0.247 15 K C -0.179 176.419 176.600 -0.003 0.000 1.442 15 K CA -0.215 56.070 56.287 -0.003 0.000 0.859 15 K CB -0.412 32.087 32.500 -0.002 0.000 1.359 15 K HN 0.028 nan 8.250 nan 0.000 0.502 16 L N -0.508 120.713 121.223 -0.003 0.000 3.689 16 L HA 0.269 4.609 4.340 0.000 0.000 0.344 16 L C 0.137 177.005 176.870 -0.003 0.000 1.221 16 L CA -0.248 54.590 54.840 -0.004 0.000 1.171 16 L CB 0.799 42.856 42.059 -0.004 0.000 1.540 16 L HN 0.645 nan 8.230 nan 0.000 0.631 17 S N 0.874 116.572 115.700 -0.003 0.000 3.832 17 S HA -0.087 4.383 4.470 0.000 0.000 0.719 17 S C -2.130 172.468 174.600 -0.003 0.000 1.382 17 S CA 0.089 58.287 58.200 -0.003 0.000 1.406 17 S CB -1.072 62.127 63.200 -0.003 0.000 0.425 17 S HN 0.173 nan 8.310 nan 0.000 0.834 18 P HA 0.016 nan 4.420 nan 0.000 0.217 18 P C 1.785 179.083 177.300 -0.004 0.000 1.151 18 P CA 1.480 64.578 63.100 -0.003 0.000 0.828 18 P CB -0.222 31.476 31.700 -0.003 0.000 0.788 19 V N 1.133 121.045 119.914 -0.004 0.000 2.255 19 V HA -0.251 3.869 4.120 0.000 0.000 0.247 19 V C 2.871 178.962 176.094 -0.005 0.000 1.051 19 V CA 2.582 64.879 62.300 -0.004 0.000 1.018 19 V CB -1.219 30.602 31.823 -0.004 0.000 0.641 19 V HN 0.155 nan 8.190 nan 0.000 0.445 20 E N -0.033 120.164 120.200 -0.005 0.000 2.085 20 E HA -0.216 4.134 4.350 0.000 0.000 0.194 20 E C 2.041 178.637 176.600 -0.006 0.000 0.994 20 E CA 1.624 58.021 56.400 -0.005 0.000 0.801 20 E CB -0.442 29.255 29.700 -0.005 0.000 0.743 20 E HN 0.559 nan 8.360 nan 0.000 0.453 21 L N 0.337 121.556 121.223 -0.005 0.000 1.970 21 L HA -0.241 4.099 4.340 0.000 0.000 0.212 21 L C 2.625 179.491 176.870 -0.006 0.000 1.071 21 L CA 2.031 56.867 54.840 -0.006 0.000 0.751 21 L CB -0.518 41.538 42.059 -0.005 0.000 0.889 21 L HN 0.289 nan 8.230 nan 0.000 0.432 22 E N -0.035 120.161 120.200 -0.006 0.000 2.026 22 E HA -0.301 4.049 4.350 0.000 0.000 0.206 22 E C 2.183 178.778 176.600 -0.007 0.000 1.028 22 E CA 1.774 58.170 56.400 -0.006 0.000 0.845 22 E CB -0.065 29.632 29.700 -0.005 0.000 0.772 22 E HN 0.332 nan 8.360 nan 0.000 0.462 23 K N 0.258 120.654 120.400 -0.008 0.000 2.032 23 K HA -0.265 4.055 4.320 0.000 0.000 0.218 23 K C 2.275 178.869 176.600 -0.010 0.000 1.054 23 K CA 1.685 57.966 56.287 -0.009 0.000 0.941 23 K CB -0.540 31.955 32.500 -0.008 0.000 0.720 23 K HN 0.072 nan 8.250 nan 0.000 0.449 24 L N 1.373 122.590 121.223 -0.009 0.000 1.997 24 L HA -0.238 4.103 4.340 0.000 0.000 0.216 24 L C 2.138 179.002 176.870 -0.011 0.000 1.074 24 L CA 1.652 56.486 54.840 -0.010 0.000 0.763 24 L CB -0.695 41.359 42.059 -0.009 0.000 0.890 24 L HN 0.003 nan 8.230 nan 0.000 0.434 25 V N 0.139 120.047 119.914 -0.010 0.000 2.231 25 V HA -0.386 3.734 4.120 0.000 0.000 0.248 25 V C 2.761 178.847 176.094 -0.012 0.000 1.054 25 V CA 2.417 64.711 62.300 -0.010 0.000 1.015 25 V CB -0.642 31.176 31.823 -0.008 0.000 0.638 25 V HN 0.529 nan 8.190 nan 0.000 0.444 26 R N -0.150 120.343 120.500 -0.012 0.000 2.178 26 R HA -0.257 4.083 4.340 0.000 0.000 0.257 26 R C 1.911 178.200 176.300 -0.018 0.000 1.163 26 R CA 2.099 58.190 56.100 -0.015 0.000 0.981 26 R CB -0.401 29.890 30.300 -0.015 0.000 0.878 26 R HN 0.669 nan 8.270 nan 0.000 0.454 27 E N -0.175 120.015 120.200 -0.017 0.000 2.512 27 E HA -0.051 4.299 4.350 0.000 0.000 0.195 27 E C 1.087 177.675 176.600 -0.019 0.000 1.083 27 E CA 0.275 56.664 56.400 -0.019 0.000 0.873 27 E CB 0.362 30.052 29.700 -0.017 0.000 0.897 27 E HN 0.198 nan 8.360 nan 0.000 0.514 28 K N 0.155 120.544 120.400 -0.018 0.000 2.344 28 K HA 0.106 4.426 4.320 0.000 0.000 0.200 28 K C 1.710 178.301 176.600 -0.016 0.000 1.132 28 K CA 0.086 56.363 56.287 -0.017 0.000 0.935 28 K CB 0.116 32.607 32.500 -0.015 0.000 1.089 28 K HN -0.094 nan 8.250 nan 0.000 0.496 29 K N 1.721 122.111 120.400 -0.015 0.000 2.089 29 K HA -0.214 4.106 4.320 0.000 0.000 0.210 29 K C 2.174 178.761 176.600 -0.022 0.000 1.048 29 K CA 1.470 57.749 56.287 -0.013 0.000 0.926 29 K CB -0.344 32.147 32.500 -0.014 0.000 0.714 29 K HN 0.159 nan 8.250 nan 0.000 0.448 30 R N 1.485 121.966 120.500 -0.033 0.000 2.088 30 R HA -0.174 4.166 4.340 0.000 0.000 0.232 30 R C 2.228 178.502 176.300 -0.043 0.000 1.136 30 R CA 2.070 58.140 56.100 -0.050 0.000 0.926 30 R CB -0.357 29.914 30.300 -0.048 0.000 0.837 30 R HN 0.263 nan 8.270 nan 0.000 0.429 31 E N 0.272 120.455 120.200 -0.029 0.000 2.065 31 E HA -0.264 4.086 4.350 0.000 0.000 0.201 31 E C 2.063 178.658 176.600 -0.008 0.000 1.016 31 E CA 1.740 58.129 56.400 -0.019 0.000 0.818 31 E CB -0.227 29.463 29.700 -0.017 0.000 0.749 31 E HN 0.409 nan 8.360 nan 0.000 0.453 32 L N 0.504 121.724 121.223 -0.006 0.000 1.990 32 L HA -0.270 4.070 4.340 0.000 0.000 0.213 32 L C 2.587 179.476 176.870 0.031 0.000 1.072 32 L CA 1.665 56.510 54.840 0.010 0.000 0.755 32 L CB -0.331 41.733 42.059 0.007 0.000 0.889 32 L HN 0.406 nan 8.230 nan 0.000 0.432 33 M N -0.352 119.256 119.600 0.013 0.000 2.067 33 M HA -0.253 4.227 4.480 0.000 0.000 0.260 33 M C 1.431 177.751 176.300 0.034 0.000 1.069 33 M CA 1.753 57.069 55.300 0.028 0.000 1.117 33 M CB -0.246 32.314 32.600 -0.068 0.000 1.334 33 M HN 0.101 nan 8.290 nan 0.000 0.407 34 E N 0.568 120.739 120.200 -0.049 0.000 2.381 34 E HA -0.015 4.335 4.350 0.000 0.000 0.198 34 E C 0.970 177.605 176.600 0.060 0.000 1.204 34 E CA 0.286 56.670 56.400 -0.027 0.000 0.998 34 E CB -0.352 29.311 29.700 -0.061 0.000 1.080 34 E HN 0.523 nan 8.360 nan 0.000 0.481 35 L N -1.520 119.760 121.223 0.094 0.000 2.758 35 L HA 0.222 4.562 4.340 0.000 0.000 0.234 35 L C 1.861 178.798 176.870 0.112 0.000 1.049 35 L CA -0.122 54.768 54.840 0.084 0.000 0.908 35 L CB 0.178 42.267 42.059 0.049 0.000 1.362 35 L HN -0.014 nan 8.230 nan 0.000 0.499 36 R N -0.494 120.098 120.500 0.154 0.000 2.073 36 R HA -0.034 4.306 4.340 0.000 0.000 0.229 36 R C 1.271 177.658 176.300 0.144 0.000 1.120 36 R CA 1.054 57.235 56.100 0.136 0.000 0.967 36 R CB -0.287 30.109 30.300 0.160 0.000 0.862 36 R HN 0.095 nan 8.270 nan 0.000 0.436 37 F N 1.584 121.536 119.950 0.004 0.000 2.708 37 F HA -0.041 4.486 4.527 0.000 0.000 0.299 37 F C 1.583 177.386 175.800 0.005 0.000 1.289 37 F CA 1.029 59.031 58.000 0.004 0.000 1.444 37 F CB -0.070 38.931 39.000 0.003 0.000 1.086 37 F HN 0.081 nan 8.300 nan 0.000 0.528 38 Q N -2.497 117.372 119.800 0.115 0.000 2.024 38 Q HA 0.221 4.561 4.340 0.000 0.000 0.227 38 Q C 2.065 178.086 176.000 0.034 0.000 0.720 38 Q CA 0.587 56.433 55.803 0.071 0.000 0.884 38 Q CB 0.271 29.055 28.738 0.076 0.000 1.212 38 Q HN 0.301 nan 8.270 nan 0.000 0.450 39 A N 1.340 124.178 122.820 0.029 0.000 1.929 39 A HA -0.130 4.190 4.320 0.000 0.000 0.216 39 A C 2.172 179.747 177.584 -0.016 0.000 1.176 39 A CA 1.863 53.907 52.037 0.011 0.000 0.628 39 A CB -0.400 18.608 19.000 0.014 0.000 0.816 39 A HN 0.348 nan 8.150 nan 0.000 0.444 40 S N 0.461 116.132 115.700 -0.048 0.000 2.447 40 S HA -0.111 4.359 4.470 0.000 0.000 0.233 40 S C 1.686 176.251 174.600 -0.059 0.000 1.006 40 S CA 1.238 59.389 58.200 -0.083 0.000 0.957 40 S CB -0.750 62.344 63.200 -0.175 0.000 0.773 40 S HN 0.893 nan 8.310 nan 0.000 0.507 41 I N -1.746 118.803 120.570 -0.035 0.000 3.783 41 I HA 0.470 4.640 4.170 0.000 0.000 0.310 41 I C 1.351 177.462 176.117 -0.009 0.000 1.274 41 I CA 0.056 61.344 61.300 -0.019 0.000 1.294 41 I CB -0.796 37.203 38.000 -0.002 0.000 1.051 41 I HN 0.373 nan 8.210 nan 0.000 0.435 42 G N 1.895 110.692 108.800 -0.006 0.000 2.582 42 G HA2 -0.489 3.471 3.960 0.000 0.000 0.300 42 G HA3 -0.489 3.471 3.960 0.000 0.000 0.300 42 G C 0.375 175.279 174.900 0.006 0.000 1.300 42 G CA 0.967 46.068 45.100 0.001 0.000 0.959 42 G HN 0.800 nan 8.290 nan 0.000 0.548 43 Q N -2.592 117.211 119.800 0.005 0.000 2.363 43 Q HA -0.147 4.193 4.340 0.000 0.000 0.253 43 Q C 0.407 176.413 176.000 0.011 0.000 1.031 43 Q CA 1.615 57.421 55.803 0.006 0.000 1.048 43 Q CB -0.557 28.183 28.738 0.003 0.000 1.545 43 Q HN 1.146 nan 8.270 nan 0.000 0.546 44 L N -0.376 120.856 121.223 0.016 0.000 2.619 44 L HA 0.334 4.674 4.340 0.000 0.000 0.311 44 L C -1.139 175.749 176.870 0.030 0.000 1.299 44 L CA 0.507 55.360 54.840 0.022 0.000 0.664 44 L CB 0.571 42.645 42.059 0.025 0.000 1.017 44 L HN 0.098 nan 8.230 nan 0.000 0.525 45 S N 0.660 116.378 115.700 0.029 0.000 2.542 45 S HA 0.671 5.141 4.470 0.000 0.000 0.276 45 S C -1.456 173.168 174.600 0.041 0.000 1.148 45 S CA -0.311 57.912 58.200 0.040 0.000 0.886 45 S CB 1.438 64.661 63.200 0.039 0.000 1.109 45 S HN 0.205 nan 8.310 nan 0.000 0.458 46 Q N 3.585 123.423 119.800 0.063 0.000 2.798 46 Q HA 0.364 4.704 4.340 0.000 0.000 0.250 46 Q C 0.708 176.793 176.000 0.142 0.000 1.006 46 Q CA -0.643 55.200 55.803 0.067 0.000 0.759 46 Q CB 0.669 29.438 28.738 0.051 0.000 1.201 46 Q HN 0.726 nan 8.270 nan 0.000 0.486 47 N N 2.296 121.058 118.700 0.103 0.000 1.090 47 N HA -0.362 4.378 4.740 0.000 0.000 0.143 47 N C 1.419 177.068 175.510 0.233 0.000 0.239 47 N CA 2.617 55.744 53.050 0.129 0.000 1.046 47 N CB -1.119 37.412 38.487 0.073 0.000 1.498 47 N HN 0.826 nan 8.380 nan 0.000 0.719 48 H N 1.286 120.360 119.070 0.007 0.000 2.383 48 H HA -0.184 4.372 4.556 0.000 0.000 0.286 48 H C 1.693 177.026 175.328 0.007 0.000 1.126 48 H CA 2.459 58.511 56.048 0.006 0.000 1.182 48 H CB -0.922 28.843 29.762 0.005 0.000 1.352 48 H HN 0.481 nan 8.280 nan 0.000 0.480 49 K N 0.449 120.726 120.400 -0.205 0.000 2.059 49 K HA -0.132 4.188 4.320 0.000 0.000 0.212 49 K C 2.618 179.153 176.600 -0.108 0.000 1.050 49 K CA 2.196 58.298 56.287 -0.308 0.000 0.927 49 K CB -0.118 32.335 32.500 -0.078 0.000 0.714 49 K HN 0.394 nan 8.250 nan 0.000 0.447 50 I N 1.168 121.733 120.570 -0.008 0.000 2.113 50 I HA -0.307 3.863 4.170 0.000 0.000 0.238 50 I C 2.371 178.487 176.117 -0.002 0.000 1.070 50 I CA 1.484 62.788 61.300 0.006 0.000 1.332 50 I CB -0.724 37.296 38.000 0.033 0.000 1.044 50 I HN 0.229 nan 8.210 nan 0.000 0.402 51 R N 1.057 121.563 120.500 0.011 0.000 2.303 51 R HA -0.153 4.187 4.340 0.000 0.000 0.225 51 R C 1.005 177.296 176.300 -0.014 0.000 1.114 51 R CA 1.712 57.817 56.100 0.008 0.000 1.007 51 R CB -0.626 29.690 30.300 0.026 0.000 0.861 51 R HN 0.381 nan 8.270 nan 0.000 0.471 52 D N 0.914 121.286 120.400 -0.047 0.000 2.146 52 D HA 0.013 4.653 4.640 0.000 0.000 0.209 52 D C 1.952 178.222 176.300 -0.049 0.000 0.973 52 D CA 0.602 54.562 54.000 -0.067 0.000 0.860 52 D CB -0.011 40.704 40.800 -0.143 0.000 1.015 52 D HN -0.003 nan 8.370 nan 0.000 0.465 53 L N 1.040 122.235 121.223 -0.048 0.000 1.956 53 L HA -0.263 4.077 4.340 0.000 0.000 0.216 53 L C 2.151 179.010 176.870 -0.019 0.000 1.073 53 L CA 1.602 56.423 54.840 -0.031 0.000 0.762 53 L CB -0.393 41.652 42.059 -0.024 0.000 0.889 53 L HN 0.107 nan 8.230 nan 0.000 0.433 54 K N -0.294 120.100 120.400 -0.011 0.000 2.127 54 K HA -0.321 3.999 4.320 0.000 0.000 0.222 54 K C 1.956 178.553 176.600 -0.006 0.000 1.034 54 K CA 2.391 58.675 56.287 -0.004 0.000 0.955 54 K CB -0.562 31.938 32.500 -0.000 0.000 0.786 54 K HN 0.481 nan 8.250 nan 0.000 0.465 55 R N 0.475 120.969 120.500 -0.009 0.000 2.055 55 R HA -0.024 4.316 4.340 0.000 0.000 0.226 55 R C 2.604 178.898 176.300 -0.010 0.000 1.135 55 R CA 0.888 56.983 56.100 -0.008 0.000 0.959 55 R CB -0.311 29.984 30.300 -0.008 0.000 0.854 55 R HN 0.327 nan 8.270 nan 0.000 0.431 56 Q N 0.472 120.262 119.800 -0.016 0.000 2.197 56 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 56 Q C 2.047 178.040 176.000 -0.012 0.000 0.993 56 Q CA 1.385 57.178 55.803 -0.016 0.000 0.883 56 Q CB -0.111 28.614 28.738 -0.022 0.000 0.916 56 Q HN 0.287 nan 8.270 nan 0.000 0.418 57 I N 0.392 120.955 120.570 -0.011 0.000 2.113 57 I HA -0.256 3.914 4.170 0.000 0.000 0.238 57 I C 2.440 178.553 176.117 -0.006 0.000 1.070 57 I CA 1.505 62.800 61.300 -0.009 0.000 1.332 57 I CB -1.967 36.029 38.000 -0.007 0.000 1.044 57 I HN 0.123 nan 8.210 nan 0.000 0.402 58 A N 0.966 123.783 122.820 -0.005 0.000 1.869 58 A HA -0.300 4.020 4.320 0.000 0.000 0.218 58 A C 2.551 180.132 177.584 -0.004 0.000 1.203 58 A CA 2.485 54.520 52.037 -0.004 0.000 0.638 58 A CB -0.903 18.095 19.000 -0.003 0.000 0.831 58 A HN 0.335 nan 8.150 nan 0.000 0.450 59 R N -0.740 119.757 120.500 -0.005 0.000 2.115 59 R HA -0.168 4.172 4.340 0.000 0.000 0.239 59 R C 2.200 178.497 176.300 -0.005 0.000 1.133 59 R CA 1.945 58.042 56.100 -0.005 0.000 0.935 59 R CB -0.658 29.639 30.300 -0.006 0.000 0.853 59 R HN 0.586 nan 8.270 nan 0.000 0.433 60 L N 0.472 121.691 121.223 -0.006 0.000 1.987 60 L HA -0.332 4.008 4.340 0.000 0.000 0.230 60 L C 2.477 179.344 176.870 -0.005 0.000 1.089 60 L CA 1.847 56.684 54.840 -0.006 0.000 0.802 60 L CB -0.857 41.198 42.059 -0.007 0.000 0.905 60 L HN 0.365 nan 8.230 nan 0.000 0.441 61 L N -1.077 120.144 121.223 -0.004 0.000 2.187 61 L HA -0.225 4.115 4.340 0.000 0.000 0.213 61 L C 2.586 179.454 176.870 -0.003 0.000 1.100 61 L CA 1.389 56.227 54.840 -0.003 0.000 0.765 61 L CB -0.807 41.250 42.059 -0.003 0.000 0.904 61 L HN 0.405 nan 8.230 nan 0.000 0.437 62 T N -0.407 114.146 114.554 -0.003 0.000 2.668 62 T HA -0.136 4.214 4.350 0.000 0.000 0.262 62 T C 1.992 176.691 174.700 -0.002 0.000 1.045 62 T CA 1.316 63.415 62.100 -0.002 0.000 1.152 62 T CB -0.037 68.830 68.868 -0.002 0.000 0.864 62 T HN 0.052 nan 8.240 nan 0.000 0.419 63 V N 1.925 121.838 119.914 -0.003 0.000 2.407 63 V HA -0.113 4.008 4.120 0.000 0.000 0.248 63 V C 2.405 178.497 176.094 -0.003 0.000 1.055 63 V CA 1.321 63.620 62.300 -0.003 0.000 1.049 63 V CB -0.697 31.124 31.823 -0.003 0.000 0.662 63 V HN 0.433 nan 8.190 nan 0.000 0.455 64 L N 0.170 121.391 121.223 -0.003 0.000 1.971 64 L HA -0.291 4.049 4.340 0.000 0.000 0.215 64 L C 2.465 179.334 176.870 -0.002 0.000 1.072 64 L CA 2.473 57.311 54.840 -0.003 0.000 0.758 64 L CB -0.498 41.559 42.059 -0.003 0.000 0.889 64 L HN 0.386 nan 8.230 nan 0.000 0.433 65 N N 0.195 118.894 118.700 -0.002 0.000 2.036 65 N HA -0.300 4.440 4.740 0.000 0.000 0.195 65 N C 1.683 177.192 175.510 -0.002 0.000 1.037 65 N CA 2.024 55.073 53.050 -0.002 0.000 0.855 65 N CB -0.256 38.230 38.487 -0.001 0.000 1.033 65 N HN 0.594 nan 8.380 nan 0.000 0.423 66 E N 0.018 120.217 120.200 -0.002 0.000 2.171 66 E HA -0.237 4.113 4.350 0.000 0.000 0.197 66 E C 1.459 178.058 176.600 -0.001 0.000 0.997 66 E CA 1.090 57.489 56.400 -0.001 0.000 0.810 66 E CB -0.034 29.665 29.700 -0.001 0.000 0.738 66 E HN 0.160 nan 8.360 nan 0.000 0.467 67 K N 0.792 121.191 120.400 -0.002 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