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 3kno_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 0.000 176.608 176.600 0.014 0.000 0.000 2 K CA 0.000 56.298 56.287 0.018 0.000 0.000 2 K CB 0.000 32.513 32.500 0.021 0.000 0.000 3 L N 1.448 122.676 121.223 0.009 0.000 2.051 3 L HA -0.193 4.147 4.340 0.000 0.000 0.214 3 L C 2.078 178.952 176.870 0.007 0.000 1.076 3 L CA 2.303 57.148 54.840 0.007 0.000 0.758 3 L CB -0.415 41.646 42.059 0.004 0.000 0.890 3 L HN 0.519 nan 8.230 nan 0.000 0.433 4 S N -0.568 115.136 115.700 0.006 0.000 2.368 4 S HA -0.220 4.250 4.470 0.000 0.000 0.225 4 S C 1.658 176.263 174.600 0.007 0.000 1.030 4 S CA 1.477 59.680 58.200 0.006 0.000 0.999 4 S CB -0.209 62.994 63.200 0.005 0.000 0.844 4 S HN 0.509 nan 8.310 nan 0.000 0.459 5 E N 0.227 120.432 120.200 0.009 0.000 2.401 5 E HA -0.081 4.269 4.350 0.000 0.000 0.199 5 E C 1.775 178.381 176.600 0.010 0.000 1.023 5 E CA 0.698 57.104 56.400 0.010 0.000 0.859 5 E CB -0.020 29.688 29.700 0.014 0.000 0.780 5 E HN 0.379 nan 8.360 nan 0.000 0.523 6 V N 1.683 121.603 119.914 0.010 0.000 2.256 6 V HA -0.265 3.855 4.120 0.000 0.000 0.240 6 V C 2.349 178.447 176.094 0.008 0.000 1.036 6 V CA 2.052 64.358 62.300 0.010 0.000 1.008 6 V CB -0.640 31.189 31.823 0.010 0.000 0.648 6 V HN 0.319 nan 8.190 nan 0.000 0.453 7 R N 1.198 121.701 120.500 0.006 0.000 2.154 7 R HA -0.239 4.101 4.340 0.000 0.000 0.248 7 R C 2.090 178.393 176.300 0.005 0.000 1.155 7 R CA 1.780 57.883 56.100 0.005 0.000 0.979 7 R CB -0.714 29.589 30.300 0.004 0.000 0.869 7 R HN 0.442 nan 8.270 nan 0.000 0.452 8 K N 1.063 121.466 120.400 0.006 0.000 2.032 8 K HA -0.189 4.131 4.320 0.000 0.000 0.209 8 K C 2.316 178.919 176.600 0.005 0.000 1.048 8 K CA 2.057 58.347 56.287 0.005 0.000 0.927 8 K CB -0.167 32.336 32.500 0.006 0.000 0.712 8 K HN 0.427 nan 8.250 nan 0.000 0.441 9 Q N 0.670 120.474 119.800 0.006 0.000 2.084 9 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 9 Q C 2.308 178.311 176.000 0.004 0.000 0.978 9 Q CA 1.169 56.975 55.803 0.005 0.000 0.844 9 Q CB -0.133 28.609 28.738 0.007 0.000 0.898 9 Q HN 0.289 nan 8.270 nan 0.000 0.426 10 L N 0.703 121.929 121.223 0.005 0.000 1.961 10 L HA -0.213 4.127 4.340 0.000 0.000 0.210 10 L C 2.397 179.269 176.870 0.003 0.000 1.072 10 L CA 1.051 55.894 54.840 0.004 0.000 0.749 10 L CB -0.736 41.326 42.059 0.004 0.000 0.889 10 L HN 0.202 nan 8.230 nan 0.000 0.432 11 E N 0.066 120.268 120.200 0.003 0.000 2.108 11 E HA -0.262 4.088 4.350 0.000 0.000 0.203 11 E C 1.972 178.573 176.600 0.002 0.000 1.022 11 E CA 1.438 57.840 56.400 0.003 0.000 0.823 11 E CB -0.275 29.427 29.700 0.003 0.000 0.744 11 E HN 0.431 nan 8.360 nan 0.000 0.456 12 E N 0.416 120.618 120.200 0.003 0.000 1.994 12 E HA -0.060 4.290 4.350 0.000 0.000 0.197 12 E C 2.094 178.695 176.600 0.002 0.000 0.982 12 E CA 0.987 57.388 56.400 0.002 0.000 0.855 12 E CB -0.769 28.932 29.700 0.003 0.000 0.806 12 E HN 0.142 nan 8.360 nan 0.000 0.495 13 A N 2.697 125.519 122.820 0.002 0.000 1.906 13 A HA -0.342 3.978 4.320 0.000 0.000 0.222 13 A C 2.086 179.671 177.584 0.002 0.000 1.282 13 A CA 2.694 54.732 52.037 0.002 0.000 0.675 13 A CB -0.778 18.223 19.000 0.003 0.000 0.838 13 A HN 0.194 nan 8.150 nan 0.000 0.469 14 R N 0.326 120.827 120.500 0.002 0.000 2.358 14 R HA -0.206 4.134 4.340 0.000 0.000 0.215 14 R C 1.223 177.524 176.300 0.002 0.000 1.059 14 R CA 2.124 58.225 56.100 0.002 0.000 0.817 14 R CB -1.227 29.074 30.300 0.002 0.000 0.823 14 R HN 0.768 nan 8.270 nan 0.000 0.424 15 K N 1.871 122.272 120.400 0.001 0.000 2.978 15 K HA 0.091 4.411 4.320 0.000 0.000 0.261 15 K C 0.377 176.978 176.600 0.001 0.000 1.181 15 K CA 0.616 56.904 56.287 0.001 0.000 1.164 15 K CB -0.548 31.953 32.500 0.001 0.000 1.331 15 K HN 0.263 nan 8.250 nan 0.000 0.266 16 L N 0.448 121.671 121.223 0.001 0.000 3.320 16 L HA 0.190 4.530 4.340 0.000 0.000 0.331 16 L C -0.529 176.341 176.870 0.000 0.000 1.306 16 L CA -0.724 54.116 54.840 0.001 0.000 0.892 16 L CB 0.228 42.287 42.059 0.001 0.000 1.337 16 L HN 0.650 nan 8.230 nan 0.000 0.604 17 S N 0.953 116.654 115.700 0.000 0.000 3.650 17 S HA -0.111 4.359 4.470 0.000 0.000 0.800 17 S C -1.951 172.649 174.600 0.000 0.000 1.435 17 S CA 0.270 58.470 58.200 0.000 0.000 1.244 17 S CB -0.169 63.031 63.200 -0.000 0.000 0.437 17 S HN 0.382 nan 8.310 nan 0.000 0.571 18 P HA 0.111 nan 4.420 nan 0.000 0.212 18 P C 1.652 178.952 177.300 0.000 0.000 1.163 18 P CA 1.517 64.617 63.100 0.000 0.000 0.892 18 P CB -0.253 31.447 31.700 0.001 0.000 0.766 19 V N 0.898 120.812 119.914 -0.000 0.000 2.469 19 V HA -0.210 3.910 4.120 0.000 0.000 0.251 19 V C 2.838 178.932 176.094 -0.001 0.000 1.064 19 V CA 2.223 64.523 62.300 -0.000 0.000 1.066 19 V CB -1.393 30.429 31.823 -0.001 0.000 0.667 19 V HN 0.132 nan 8.190 nan 0.000 0.461 20 E N 0.258 120.458 120.200 -0.001 0.000 2.077 20 E HA -0.195 4.155 4.350 0.000 0.000 0.193 20 E C 2.025 178.624 176.600 -0.001 0.000 0.989 20 E CA 1.456 57.856 56.400 -0.001 0.000 0.800 20 E CB -0.340 29.359 29.700 -0.001 0.000 0.746 20 E HN 0.552 nan 8.360 nan 0.000 0.452 21 L N 0.552 121.775 121.223 -0.000 0.000 1.955 21 L HA -0.249 4.091 4.340 0.000 0.000 0.213 21 L C 2.441 179.311 176.870 -0.000 0.000 1.072 21 L CA 2.013 56.853 54.840 0.000 0.000 0.755 21 L CB -0.644 41.416 42.059 0.001 0.000 0.888 21 L HN 0.219 nan 8.230 nan 0.000 0.432 22 E N 0.212 120.412 120.200 -0.000 0.000 2.119 22 E HA -0.357 3.993 4.350 0.000 0.000 0.221 22 E C 2.077 178.676 176.600 -0.001 0.000 1.062 22 E CA 2.047 58.447 56.400 -0.000 0.000 0.894 22 E CB -0.347 29.352 29.700 -0.000 0.000 0.785 22 E HN 0.442 nan 8.360 nan 0.000 0.472 23 K N 0.318 120.716 120.400 -0.002 0.000 2.032 23 K HA -0.246 4.074 4.320 0.000 0.000 0.218 23 K C 2.341 178.939 176.600 -0.004 0.000 1.054 23 K CA 1.761 58.046 56.287 -0.003 0.000 0.941 23 K CB -0.531 31.967 32.500 -0.004 0.000 0.720 23 K HN 0.063 nan 8.250 nan 0.000 0.449 24 L N 1.410 122.632 121.223 -0.003 0.000 2.012 24 L HA -0.205 4.135 4.340 0.000 0.000 0.210 24 L C 2.168 179.037 176.870 -0.002 0.000 1.073 24 L CA 1.540 56.378 54.840 -0.003 0.000 0.748 24 L CB -0.396 41.662 42.059 -0.002 0.000 0.891 24 L HN -0.009 nan 8.230 nan 0.000 0.431 25 V N -0.096 119.817 119.914 -0.001 0.000 2.220 25 V HA -0.347 3.773 4.120 0.000 0.000 0.246 25 V C 2.692 178.786 176.094 -0.001 0.000 1.049 25 V CA 2.287 64.587 62.300 0.000 0.000 1.003 25 V CB -0.877 30.947 31.823 0.001 0.000 0.634 25 V HN 0.524 nan 8.190 nan 0.000 0.444 26 R N -0.071 120.428 120.500 -0.002 0.000 2.133 26 R HA -0.280 4.060 4.340 0.000 0.000 0.245 26 R C 2.367 178.663 176.300 -0.006 0.000 1.137 26 R CA 2.556 58.654 56.100 -0.003 0.000 0.947 26 R CB -0.327 29.970 30.300 -0.004 0.000 0.865 26 R HN 0.700 nan 8.270 nan 0.000 0.437 27 E N -0.162 120.034 120.200 -0.007 0.000 2.031 27 E HA -0.194 4.156 4.350 0.000 0.000 0.193 27 E C 2.005 178.599 176.600 -0.009 0.000 0.994 27 E CA 1.033 57.427 56.400 -0.011 0.000 0.800 27 E CB -0.034 29.660 29.700 -0.010 0.000 0.752 27 E HN 0.163 nan 8.360 nan 0.000 0.447 28 K N 1.083 121.479 120.400 -0.006 0.000 2.173 28 K HA -0.164 4.156 4.320 0.000 0.000 0.207 28 K C 1.851 178.450 176.600 -0.002 0.000 1.046 28 K CA 1.049 57.334 56.287 -0.004 0.000 0.929 28 K CB -0.120 32.380 32.500 -0.001 0.000 0.720 28 K HN 0.102 nan 8.250 nan 0.000 0.453 29 K N 0.531 120.930 120.400 -0.001 0.000 2.007 29 K HA -0.126 4.194 4.320 0.000 0.000 0.206 29 K C 2.100 178.702 176.600 0.003 0.000 1.047 29 K CA 1.190 57.480 56.287 0.004 0.000 0.937 29 K CB -0.344 32.159 32.500 0.005 0.000 0.718 29 K HN 0.327 nan 8.250 nan 0.000 0.438 30 R N 1.497 121.992 120.500 -0.009 0.000 2.127 30 R HA -0.095 4.245 4.340 0.000 0.000 0.238 30 R C 1.747 178.031 176.300 -0.026 0.000 1.134 30 R CA 1.420 57.506 56.100 -0.025 0.000 0.975 30 R CB -0.401 29.876 30.300 -0.039 0.000 0.865 30 R HN 0.255 nan 8.270 nan 0.000 0.447 31 E N 1.049 121.238 120.200 -0.017 0.000 2.110 31 E HA -0.133 4.217 4.350 0.000 0.000 0.193 31 E C 2.083 178.682 176.600 -0.001 0.000 0.988 31 E CA 1.021 57.411 56.400 -0.015 0.000 0.804 31 E CB -0.075 29.618 29.700 -0.013 0.000 0.745 31 E HN 0.362 nan 8.360 nan 0.000 0.458 32 L N 0.775 122.003 121.223 0.008 0.000 1.961 32 L HA -0.226 4.114 4.340 0.000 0.000 0.210 32 L C 2.654 179.558 176.870 0.057 0.000 1.072 32 L CA 1.364 56.218 54.840 0.024 0.000 0.749 32 L CB -0.322 41.752 42.059 0.024 0.000 0.889 32 L HN 0.297 nan 8.230 nan 0.000 0.432 33 M N -0.434 119.207 119.600 0.069 0.000 2.108 33 M HA -0.324 4.156 4.480 0.000 0.000 0.257 33 M C 1.989 178.393 176.300 0.173 0.000 1.071 33 M CA 2.211 57.601 55.300 0.150 0.000 1.093 33 M CB -0.263 32.390 32.600 0.088 0.000 1.345 33 M HN 0.262 nan 8.290 nan 0.000 0.403 34 E N 0.656 120.873 120.200 0.028 0.000 2.065 34 E HA -0.218 4.132 4.350 0.000 0.000 0.201 34 E C 1.799 178.448 176.600 0.082 0.000 1.016 34 E CA 2.100 58.495 56.400 -0.009 0.000 0.818 34 E CB -0.692 28.989 29.700 -0.033 0.000 0.749 34 E HN 0.684 nan 8.360 nan 0.000 0.453 35 L N -0.203 121.061 121.223 0.068 0.000 2.056 35 L HA -0.111 4.229 4.340 0.000 0.000 0.207 35 L C 2.698 179.627 176.870 0.099 0.000 1.078 35 L CA 1.337 56.212 54.840 0.059 0.000 0.749 35 L CB -0.573 41.496 42.059 0.017 0.000 0.901 35 L HN 0.081 nan 8.230 nan 0.000 0.433 36 R N -0.137 120.444 120.500 0.134 0.000 2.113 36 R HA -0.206 4.134 4.340 0.000 0.000 0.244 36 R C 2.308 178.671 176.300 0.106 0.000 1.142 36 R CA 1.843 58.007 56.100 0.107 0.000 0.953 36 R CB -0.628 29.748 30.300 0.127 0.000 0.860 36 R HN 0.219 nan 8.270 nan 0.000 0.438 37 F N 1.302 121.246 119.950 -0.011 0.000 2.113 37 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 37 F C 2.700 178.495 175.800 -0.009 0.000 1.103 37 F CA 1.230 59.225 58.000 -0.009 0.000 1.248 37 F CB -0.634 38.362 39.000 -0.008 0.000 0.999 37 F HN 0.010 nan 8.300 nan 0.000 0.475 38 Q N -0.294 119.622 119.800 0.194 0.000 2.135 38 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 38 Q C 2.356 178.388 176.000 0.054 0.000 0.981 38 Q CA 1.553 57.413 55.803 0.096 0.000 0.856 38 Q CB -0.492 28.281 28.738 0.059 0.000 0.902 38 Q HN 0.450 nan 8.270 nan 0.000 0.425 39 A N 0.818 123.662 122.820 0.041 0.000 2.021 39 A HA -0.085 4.235 4.320 0.000 0.000 0.216 39 A C 2.250 179.829 177.584 -0.009 0.000 1.163 39 A CA 1.053 53.097 52.037 0.011 0.000 0.676 39 A CB -0.272 18.730 19.000 0.004 0.000 0.818 39 A HN 0.418 nan 8.150 nan 0.000 0.453 40 S N 1.312 116.996 115.700 -0.027 0.000 2.368 40 S HA -0.188 4.282 4.470 0.000 0.000 0.225 40 S C 1.770 176.344 174.600 -0.043 0.000 1.030 40 S CA 1.302 59.458 58.200 -0.074 0.000 0.999 40 S CB -1.033 62.059 63.200 -0.181 0.000 0.844 40 S HN 0.929 nan 8.310 nan 0.000 0.459 41 I N -0.682 119.881 120.570 -0.012 0.000 3.334 41 I HA 0.328 4.498 4.170 0.000 0.000 0.282 41 I C 1.772 177.888 176.117 -0.001 0.000 1.313 41 I CA 0.356 61.656 61.300 -0.000 0.000 1.396 41 I CB -1.329 36.684 38.000 0.022 0.000 1.054 41 I HN 0.436 nan 8.210 nan 0.000 0.495 42 G N 1.944 110.741 108.800 -0.005 0.000 4.608 42 G HA2 -0.508 3.452 3.960 0.000 0.000 0.352 42 G HA3 -0.508 3.452 3.960 0.000 0.000 0.352 42 G C 0.470 175.373 174.900 0.004 0.000 1.395 42 G CA 0.811 45.909 45.100 -0.003 0.000 1.148 42 G HN 0.644 nan 8.290 nan 0.000 0.804 43 Q N 1.294 121.097 119.800 0.005 0.000 2.604 43 Q HA 0.433 4.773 4.340 0.000 0.000 0.307 43 Q C -0.025 175.982 176.000 0.012 0.000 1.208 43 Q CA 1.190 56.998 55.803 0.008 0.000 1.059 43 Q CB -0.938 27.805 28.738 0.008 0.000 1.127 43 Q HN 1.036 nan 8.270 nan 0.000 0.425 44 L N 2.799 124.028 121.223 0.012 0.000 1.121 44 L HA -0.091 4.249 4.340 0.000 0.000 0.649 44 L C -0.962 175.915 176.870 0.012 0.000 1.080 44 L CA 0.093 54.940 54.840 0.013 0.000 1.357 44 L CB -1.609 40.460 42.059 0.016 0.000 2.227 44 L HN 0.605 nan 8.230 nan 0.000 1.052 45 S N 1.625 117.330 115.700 0.008 0.000 2.715 45 S HA 0.465 4.935 4.470 0.000 0.000 0.290 45 S C -1.886 172.715 174.600 0.002 0.000 1.008 45 S CA -0.687 57.514 58.200 0.001 0.000 0.850 45 S CB 1.436 64.637 63.200 0.001 0.000 1.059 45 S HN 0.374 nan 8.310 nan 0.000 0.455 46 Q N 3.557 123.346 119.800 -0.018 0.000 2.788 46 Q HA 0.395 4.735 4.340 0.000 0.000 0.261 46 Q C 0.910 176.889 176.000 -0.036 0.000 1.029 46 Q CA -0.532 55.272 55.803 0.001 0.000 0.848 46 Q CB 0.390 29.143 28.738 0.026 0.000 1.185 46 Q HN 0.717 nan 8.270 nan 0.000 0.482 47 N N 1.929 120.642 118.700 0.023 0.000 1.210 47 N HA -0.359 4.381 4.740 0.000 0.000 0.144 47 N C 1.382 176.890 175.510 -0.004 0.000 0.324 47 N CA 2.552 55.630 53.050 0.047 0.000 1.079 47 N CB -1.146 37.415 38.487 0.124 0.000 1.507 47 N HN 0.811 nan 8.380 nan 0.000 0.432 48 H N 1.583 120.657 119.070 0.007 0.000 2.478 48 H HA -0.125 4.431 4.556 0.000 0.000 0.294 48 H C 1.626 176.959 175.328 0.008 0.000 1.125 48 H CA 2.018 58.070 56.048 0.007 0.000 1.225 48 H CB -0.405 29.361 29.762 0.005 0.000 1.360 48 H HN 0.287 nan 8.280 nan 0.000 0.519 49 K N 0.928 120.900 120.400 -0.714 0.000 2.107 49 K HA -0.148 4.172 4.320 0.000 0.000 0.211 49 K C 2.537 179.034 176.600 -0.171 0.000 1.049 49 K CA 1.550 57.566 56.287 -0.451 0.000 0.927 49 K CB -0.435 31.869 32.500 -0.327 0.000 0.714 49 K HN 0.428 nan 8.250 nan 0.000 0.452 50 I N 0.849 121.355 120.570 -0.107 0.000 2.110 50 I HA -0.316 3.854 4.170 0.000 0.000 0.236 50 I C 2.614 178.723 176.117 -0.015 0.000 1.068 50 I CA 1.438 62.715 61.300 -0.039 0.000 1.333 50 I CB -0.256 37.733 38.000 -0.018 0.000 1.054 50 I HN 0.233 nan 8.210 nan 0.000 0.402 51 R N 0.517 121.020 120.500 0.005 0.000 2.105 51 R HA -0.213 4.127 4.340 0.000 0.000 0.239 51 R C 1.621 177.935 176.300 0.023 0.000 1.135 51 R CA 2.036 58.148 56.100 0.021 0.000 0.967 51 R CB -0.925 29.399 30.300 0.039 0.000 0.861 51 R HN 0.257 nan 8.270 nan 0.000 0.442 52 D N 0.666 121.081 120.400 0.026 0.000 2.190 52 D HA -0.111 4.529 4.640 0.000 0.000 0.200 52 D C 1.772 178.080 176.300 0.013 0.000 0.992 52 D CA 1.021 55.040 54.000 0.032 0.000 0.854 52 D CB 0.049 40.872 40.800 0.037 0.000 0.936 52 D HN 0.209 nan 8.370 nan 0.000 0.462 53 L N -0.003 121.219 121.223 -0.001 0.000 2.071 53 L HA -0.071 4.269 4.340 0.000 0.000 0.201 53 L C 2.228 179.101 176.870 0.006 0.000 1.076 53 L CA 0.766 55.606 54.840 -0.000 0.000 0.755 53 L CB -0.130 41.926 42.059 -0.006 0.000 0.915 53 L HN -0.078 nan 8.230 nan 0.000 0.445 54 K N -0.141 120.263 120.400 0.007 0.000 2.066 54 K HA -0.321 3.999 4.320 0.000 0.000 0.221 54 K C 2.096 178.703 176.600 0.011 0.000 1.056 54 K CA 2.218 58.511 56.287 0.010 0.000 0.950 54 K CB -0.290 32.217 32.500 0.011 0.000 0.726 54 K HN 0.340 nan 8.250 nan 0.000 0.456 55 R N 0.543 121.051 120.500 0.013 0.000 2.075 55 R HA -0.119 4.221 4.340 0.000 0.000 0.232 55 R C 2.526 178.833 176.300 0.012 0.000 1.126 55 R CA 1.194 57.302 56.100 0.013 0.000 0.963 55 R CB -0.281 30.029 30.300 0.017 0.000 0.858 55 R HN 0.348 nan 8.270 nan 0.000 0.435 56 Q N 0.421 120.228 119.800 0.012 0.000 2.133 56 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 56 Q C 2.131 178.135 176.000 0.008 0.000 0.991 56 Q CA 1.431 57.240 55.803 0.010 0.000 0.867 56 Q CB -0.057 28.686 28.738 0.008 0.000 0.911 56 Q HN 0.297 nan 8.270 nan 0.000 0.417 57 I N 0.266 120.841 120.570 0.007 0.000 2.163 57 I HA -0.290 3.880 4.170 0.000 0.000 0.243 57 I C 2.404 178.525 176.117 0.006 0.000 1.085 57 I CA 1.501 62.805 61.300 0.006 0.000 1.347 57 I CB -1.689 36.316 38.000 0.007 0.000 1.044 57 I HN 0.183 nan 8.210 nan 0.000 0.408 58 A N 0.936 123.761 122.820 0.007 0.000 1.851 58 A HA -0.250 4.070 4.320 0.000 0.000 0.216 58 A C 2.491 180.079 177.584 0.006 0.000 1.195 58 A CA 1.842 53.883 52.037 0.007 0.000 0.622 58 A CB -0.795 18.209 19.000 0.007 0.000 0.831 58 A HN 0.317 nan 8.150 nan 0.000 0.444 59 R N -0.583 119.921 120.500 0.007 0.000 2.133 59 R HA -0.202 4.138 4.340 0.000 0.000 0.245 59 R C 2.136 178.439 176.300 0.005 0.000 1.137 59 R CA 1.907 58.011 56.100 0.006 0.000 0.947 59 R CB -0.758 29.546 30.300 0.007 0.000 0.865 59 R HN 0.586 nan 8.270 nan 0.000 0.437 60 L N 0.464 121.690 121.223 0.005 0.000 2.042 60 L HA -0.228 4.112 4.340 0.000 0.000 0.210 60 L C 2.459 179.331 176.870 0.004 0.000 1.076 60 L CA 1.412 56.254 54.840 0.004 0.000 0.749 60 L CB -0.607 41.454 42.059 0.003 0.000 0.893 60 L HN 0.254 nan 8.230 nan 0.000 0.432 61 L N -0.918 120.307 121.223 0.004 0.000 2.023 61 L HA -0.132 4.208 4.340 0.000 0.000 0.205 61 L C 2.652 179.525 176.870 0.004 0.000 1.073 61 L CA 1.244 56.086 54.840 0.004 0.000 0.745 61 L CB -0.966 41.096 42.059 0.004 0.000 0.900 61 L HN 0.168 nan 8.230 nan 0.000 0.435 62 T N -0.157 114.400 114.554 0.004 0.000 2.684 62 T HA -0.238 4.112 4.350 0.000 0.000 0.267 62 T C 1.892 176.594 174.700 0.003 0.000 1.032 62 T CA 1.803 63.905 62.100 0.004 0.000 1.155 62 T CB -0.301 68.570 68.868 0.004 0.000 0.857 62 T HN 0.072 nan 8.240 nan 0.000 0.457 63 V N 1.669 121.585 119.914 0.003 0.000 2.302 63 V HA -0.036 4.084 4.120 0.000 0.000 0.243 63 V C 2.428 178.523 176.094 0.002 0.000 1.036 63 V CA 1.040 63.342 62.300 0.003 0.000 1.020 63 V CB -0.702 31.122 31.823 0.003 0.000 0.657 63 V HN 0.426 nan 8.190 nan 0.000 0.453 64 L N 1.077 122.301 121.223 0.002 0.000 2.085 64 L HA -0.314 4.026 4.340 0.000 0.000 0.218 64 L C 2.111 178.982 176.870 0.002 0.000 1.080 64 L CA 2.698 57.539 54.840 0.002 0.000 0.776 64 L CB -1.234 40.827 42.059 0.002 0.000 0.891 64 L HN 0.431 nan 8.230 nan 0.000 0.437 65 N N 0.240 118.942 118.700 0.002 0.000 2.106 65 N HA -0.169 4.571 4.740 0.000 0.000 0.188 65 N C 1.627 177.138 175.510 0.002 0.000 1.029 65 N CA 1.555 54.606 53.050 0.002 0.000 0.848 65 N CB -0.167 38.322 38.487 0.002 0.000 1.007 65 N HN 0.465 nan 8.380 nan 0.000 0.423 66 E N 0.623 120.824 120.200 0.002 0.000 2.114 66 E HA -0.236 4.114 4.350 0.000 0.000 0.199 66 E C 1.503 178.104 176.600 0.002 0.000 1.008 66 E CA 1.040 57.441 56.400 0.002 0.000 0.810 66 E CB -0.040 29.661 29.700 0.002 0.000 0.739 66 E HN 0.309 nan 8.360 nan 0.000 0.456 67 K N 0.750 121.151 120.400 0.002 0.000 2.026 67 K HA -0.077 4.243 4.320 0.000 0.000 0.208 67 K C 1.998 178.599 176.600 0.001 0.000 1.048 67 K CA 0.805 57.093 56.287 0.001 0.000 0.929 67 K CB -0.294 32.207 32.500 0.001 0.000 0.713 67 K HN 0.074 nan 8.250 nan 0.000 0.439 68 R N 1.442 121.943 120.500 0.001 0.000 2.256 68 R HA -0.134 4.206 4.340 0.000 0.000 0.216 68 R C 1.078 177.379 176.300 0.001 0.000 1.080 68 R CA 1.142 57.243 56.100 0.001 0.000 0.848 68 R CB -1.275 29.026 30.300 0.001 0.000 0.794 68 R HN 0.416 nan 8.270 nan 0.000 0.438 69 R N 2.412 122.913 120.500 0.001 0.000 2.480 69 R HA -0.064 4.276 4.340 0.000 0.000 0.303 69 R C 0.336 176.637 176.300 0.001 0.000 0.985 69 R CA 0.982 57.083 56.100 0.001 0.000 1.051 69 R CB -0.053 30.247 30.300 0.001 0.000 0.935 69 R HN 0.647 nan 8.270 nan 0.000 0.410 70 Q N 0.110 119.911 119.800 0.001 0.000 3.737 70 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 70 Q C -0.658 175.343 176.000 0.001 0.000 0.654 70 Q CA 0.610 56.413 55.803 0.001 0.000 1.211 70 Q CB -1.265 27.474 28.738 0.001 0.000 0.687 70 Q HN 0.752 nan 8.270 nan 0.000 1.166 71 N N -0.584 118.116 118.700 0.001 0.000 1.900 71 N HA 0.328 5.068 4.740 0.000 0.000 0.227 71 N C 0.041 175.552 175.510 0.001 0.000 1.411 71 N CA 0.672 53.722 53.050 0.001 0.000 0.780 71 N CB 1.493 39.981 38.487 0.001 0.000 1.082 71 N HN 0.419 nan 8.380 nan 0.000 0.505 72 A N 0.000 122.821 122.820 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 52.038 52.037 0.001 0.000 0.000 72 A CB 0.000 19.001 19.000 0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000