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 1zla_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.305 176.300 0.009 0.000 2.045 24 D CA 0.000 54.005 54.000 0.009 0.000 0.868 24 D CB 0.000 40.806 40.800 0.011 0.000 0.688 25 N N -0.110 118.596 118.700 0.011 0.000 2.409 25 N HA 0.032 4.773 4.740 0.000 0.000 0.174 25 N C 1.617 177.136 175.510 0.015 0.000 1.037 25 N CA 0.292 53.349 53.050 0.012 0.000 0.898 25 N CB 0.352 38.847 38.487 0.013 0.000 1.010 25 N HN 0.363 nan 8.380 nan 0.000 0.445 26 I N 2.007 122.588 120.570 0.018 0.000 2.394 26 I HA -0.170 4.000 4.170 0.000 0.000 0.251 26 I C 1.888 178.018 176.117 0.022 0.000 1.136 26 I CA 1.375 62.689 61.300 0.023 0.000 1.425 26 I CB -0.050 37.965 38.000 0.025 0.000 1.079 26 I HN -0.049 nan 8.210 nan 0.000 0.425 27 Q N 0.343 120.153 119.800 0.017 0.000 2.488 27 Q HA 0.048 4.388 4.340 0.000 0.000 0.211 27 Q C 2.071 178.076 176.000 0.007 0.000 0.967 27 Q CA 0.990 56.801 55.803 0.013 0.000 0.926 27 Q CB -0.441 28.303 28.738 0.009 0.000 0.992 27 Q HN 0.656 nan 8.270 nan 0.000 0.506 28 G N 0.220 109.026 108.800 0.009 0.000 2.534 28 G HA2 -0.082 3.879 3.960 0.000 0.000 0.217 28 G HA3 -0.082 3.879 3.960 0.000 0.000 0.217 28 G C 0.791 175.694 174.900 0.006 0.000 1.128 28 G CA -0.105 44.999 45.100 0.005 0.000 0.784 28 G HN 0.182 nan 8.290 nan 0.000 0.542 29 I N 3.583 124.160 120.570 0.013 0.000 2.227 29 I HA 0.109 4.279 4.170 0.000 0.000 0.297 29 I C 1.294 177.420 176.117 0.014 0.000 1.173 29 I CA -0.505 60.805 61.300 0.016 0.000 1.356 29 I CB -1.107 36.909 38.000 0.026 0.000 1.485 29 I HN 0.028 nan 8.210 nan 0.000 0.604 30 T N 1.458 116.011 114.554 -0.003 0.000 2.791 30 T HA 0.003 4.354 4.350 0.000 0.000 0.323 30 T C 1.376 176.049 174.700 -0.045 0.000 1.082 30 T CA -0.139 61.944 62.100 -0.029 0.000 1.084 30 T CB 1.481 70.326 68.868 -0.039 0.000 0.992 30 T HN 0.636 nan 8.240 nan 0.000 0.547 31 K N 1.229 121.544 120.400 -0.143 0.000 2.009 31 K HA -0.071 4.249 4.320 0.000 0.000 0.210 31 K C -0.750 175.758 176.600 -0.153 0.000 1.049 31 K CA 1.451 57.544 56.287 -0.323 0.000 0.929 31 K CB -1.344 30.796 32.500 -0.600 0.000 0.714 31 K HN 0.456 nan 8.250 nan 0.000 0.440 32 P HA -0.179 nan 4.420 nan 0.000 0.216 32 P C 0.811 178.111 177.300 -0.000 0.000 1.150 32 P CA 1.985 65.058 63.100 -0.045 0.000 0.843 32 P CB -0.049 31.625 31.700 -0.044 0.000 0.787 33 A N -0.663 122.159 122.820 0.004 0.000 1.872 33 A HA -0.138 4.182 4.320 0.000 0.000 0.214 33 A C 2.060 179.670 177.584 0.044 0.000 1.187 33 A CA 1.282 53.331 52.037 0.019 0.000 0.614 33 A CB -1.407 17.601 19.000 0.013 0.000 0.826 33 A HN 0.026 nan 8.150 nan 0.000 0.442 34 I N -0.104 120.516 120.570 0.083 0.000 2.493 34 I HA -0.159 4.011 4.170 0.000 0.000 0.254 34 I C 2.440 178.644 176.117 0.145 0.000 1.160 34 I CA 1.464 62.842 61.300 0.129 0.000 1.445 34 I CB -1.152 37.001 38.000 0.254 0.000 1.086 34 I HN 0.461 nan 8.210 nan 0.000 0.433 35 R N 1.065 121.665 120.500 0.166 0.000 2.066 35 R HA -0.107 4.233 4.340 0.000 0.000 0.232 35 R C 2.468 178.808 176.300 0.067 0.000 1.131 35 R CA 1.080 57.267 56.100 0.145 0.000 0.955 35 R CB -0.057 30.317 30.300 0.123 0.000 0.851 35 R HN 0.196 nan 8.270 nan 0.000 0.432 36 R N 0.387 120.913 120.500 0.044 0.000 2.083 36 R HA -0.144 4.196 4.340 0.000 0.000 0.237 36 R C 2.452 178.761 176.300 0.016 0.000 1.137 36 R CA 1.789 57.903 56.100 0.023 0.000 0.951 36 R CB -0.525 29.785 30.300 0.015 0.000 0.851 36 R HN 0.265 nan 8.270 nan 0.000 0.434 37 L N 0.151 121.383 121.223 0.015 0.000 1.971 37 L HA -0.255 4.085 4.340 0.000 0.000 0.215 37 L C 2.744 179.611 176.870 -0.005 0.000 1.072 37 L CA 1.560 56.399 54.840 -0.002 0.000 0.758 37 L CB -0.739 41.315 42.059 -0.008 0.000 0.889 37 L HN 0.279 nan 8.230 nan 0.000 0.433 38 A N -0.329 122.492 122.820 0.002 0.000 1.903 38 A HA -0.270 4.050 4.320 0.000 0.000 0.219 38 A C 2.357 179.939 177.584 -0.004 0.000 1.191 38 A CA 1.861 53.893 52.037 -0.007 0.000 0.638 38 A CB -0.574 18.425 19.000 -0.002 0.000 0.823 38 A HN 0.310 nan 8.150 nan 0.000 0.451 39 R N -0.813 119.691 120.500 0.007 0.000 2.083 39 R HA -0.144 4.196 4.340 0.000 0.000 0.237 39 R C 2.317 178.616 176.300 -0.002 0.000 1.137 39 R CA 1.738 57.842 56.100 0.005 0.000 0.951 39 R CB -0.765 29.542 30.300 0.011 0.000 0.851 39 R HN 0.703 nan 8.270 nan 0.000 0.434 40 R N 0.216 120.714 120.500 -0.004 0.000 2.200 40 R HA -0.089 4.252 4.340 0.000 0.000 0.234 40 R C 1.580 177.873 176.300 -0.012 0.000 1.127 40 R CA 1.521 57.617 56.100 -0.007 0.000 0.989 40 R CB -0.290 30.005 30.300 -0.009 0.000 0.869 40 R HN 0.281 nan 8.270 nan 0.000 0.459 41 G N -1.680 107.111 108.800 -0.015 0.000 3.284 41 G HA2 0.259 4.219 3.960 0.000 0.000 0.236 41 G HA3 0.259 4.219 3.960 0.000 0.000 0.236 41 G C 0.703 175.593 174.900 -0.017 0.000 1.158 41 G CA 0.184 45.272 45.100 -0.020 0.000 0.774 41 G HN 0.472 nan 8.290 nan 0.000 0.545 42 G N -0.846 107.947 108.800 -0.012 0.000 2.176 42 G HA2 -0.266 3.695 3.960 0.000 0.000 0.253 42 G HA3 -0.266 3.695 3.960 0.000 0.000 0.253 42 G C 0.359 175.253 174.900 -0.010 0.000 0.979 42 G CA 0.076 45.170 45.100 -0.010 0.000 0.641 42 G HN 0.712 nan 8.290 nan 0.000 0.530 43 V N 1.329 121.235 119.914 -0.012 0.000 2.485 43 V HA 0.282 4.402 4.120 0.000 0.000 0.287 43 V C 1.560 177.650 176.094 -0.006 0.000 1.022 43 V CA 1.464 63.756 62.300 -0.014 0.000 1.067 43 V CB 1.437 33.248 31.823 -0.021 0.000 0.967 43 V HN 0.463 nan 8.190 nan 0.000 0.479 44 K N 4.249 124.646 120.400 -0.006 0.000 2.313 44 K HA 0.197 4.517 4.320 0.000 0.000 0.197 44 K C 0.697 177.299 176.600 0.004 0.000 1.061 44 K CA 0.143 56.431 56.287 0.000 0.000 0.980 44 K CB 0.430 32.930 32.500 -0.001 0.000 0.888 44 K HN 0.440 nan 8.250 nan 0.000 0.502 45 R N 1.098 121.596 120.500 -0.003 0.000 2.561 45 R HA 0.406 4.747 4.340 0.000 0.000 0.297 45 R C -1.174 175.118 176.300 -0.013 0.000 0.969 45 R CA -0.547 55.553 56.100 -0.000 0.000 0.879 45 R CB 1.563 31.862 30.300 -0.002 0.000 1.178 45 R HN 0.115 nan 8.270 nan 0.000 0.445 46 I N 1.592 122.160 120.570 -0.003 0.000 2.420 46 I HA 0.123 4.293 4.170 0.000 0.000 0.282 46 I C 0.636 176.721 176.117 -0.054 0.000 1.019 46 I CA -0.555 60.715 61.300 -0.050 0.000 1.130 46 I CB 1.908 39.882 38.000 -0.044 0.000 1.262 46 I HN 0.435 nan 8.210 nan 0.000 0.454 47 S N 4.133 119.781 115.700 -0.087 0.000 2.552 47 S HA 0.060 4.530 4.470 0.000 0.000 0.289 47 S C 1.596 176.147 174.600 -0.082 0.000 1.304 47 S CA 0.359 58.522 58.200 -0.061 0.000 1.063 47 S CB 1.093 64.254 63.200 -0.065 0.000 0.848 47 S HN 0.847 nan 8.310 nan 0.000 0.499 48 G N 4.111 112.930 108.800 0.032 0.000 2.475 48 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 48 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 48 G C 1.163 176.113 174.900 0.083 0.000 1.125 48 G CA 0.757 45.939 45.100 0.137 0.000 0.755 48 G HN 0.764 nan 8.290 nan 0.000 0.565 49 L N 0.022 121.244 121.223 -0.002 0.000 2.622 49 L HA 0.037 4.377 4.340 0.000 0.000 0.233 49 L C 2.361 179.184 176.870 -0.077 0.000 1.156 49 L CA -0.276 54.558 54.840 -0.011 0.000 0.866 49 L CB -0.245 41.805 42.059 -0.015 0.000 0.980 49 L HN 0.127 nan 8.230 nan 0.000 0.448 50 I N -0.841 119.593 120.570 -0.227 0.000 2.202 50 I HA -0.251 3.919 4.170 0.000 0.000 0.242 50 I C 2.259 178.190 176.117 -0.309 0.000 1.091 50 I CA 1.501 62.599 61.300 -0.337 0.000 1.368 50 I CB -0.764 36.917 38.000 -0.531 0.000 1.058 50 I HN 0.091 nan 8.210 nan 0.000 0.410 51 Y N 0.818 121.116 120.300 -0.004 0.000 2.069 51 Y HA -0.265 4.286 4.550 0.000 0.000 0.278 51 Y C 2.628 178.527 175.900 -0.002 0.000 1.175 51 Y CA 1.536 59.633 58.100 -0.004 0.000 1.134 51 Y CB -0.982 37.476 38.460 -0.004 0.000 0.965 51 Y HN 0.148 nan 8.280 nan 0.000 0.498 52 E N 0.244 120.524 120.200 0.134 0.000 2.058 52 E HA -0.233 4.117 4.350 0.000 0.000 0.194 52 E C 2.208 178.829 176.600 0.035 0.000 0.997 52 E CA 1.424 57.869 56.400 0.075 0.000 0.801 52 E CB -0.336 29.399 29.700 0.058 0.000 0.746 52 E HN 0.530 nan 8.360 nan 0.000 0.450 53 E N 0.138 120.341 120.200 0.005 0.000 2.085 53 E HA -0.142 4.209 4.350 0.000 0.000 0.194 53 E C 1.948 178.544 176.600 -0.007 0.000 0.994 53 E CA 1.931 58.325 56.400 -0.010 0.000 0.801 53 E CB -0.215 29.464 29.700 -0.034 0.000 0.743 53 E HN 0.113 nan 8.360 nan 0.000 0.453 54 T N 0.371 114.917 114.554 -0.014 0.000 2.674 54 T HA -0.136 4.214 4.350 0.000 0.000 0.265 54 T C 1.792 176.503 174.700 0.018 0.000 1.039 54 T CA 1.555 63.651 62.100 -0.007 0.000 1.150 54 T CB -0.248 68.616 68.868 -0.006 0.000 0.864 54 T HN 0.214 nan 8.240 nan 0.000 0.427 55 R N 0.525 121.048 120.500 0.038 0.000 2.105 55 R HA -0.067 4.273 4.340 0.000 0.000 0.239 55 R C 2.850 179.172 176.300 0.037 0.000 1.135 55 R CA 1.349 57.474 56.100 0.041 0.000 0.967 55 R CB -0.797 29.532 30.300 0.048 0.000 0.861 55 R HN 0.456 nan 8.270 nan 0.000 0.442 56 G N 0.574 109.393 108.800 0.032 0.000 2.421 56 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 56 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 56 G C 1.486 176.409 174.900 0.039 0.000 1.171 56 G CA 0.692 45.810 45.100 0.031 0.000 0.775 56 G HN 0.136 nan 8.290 nan 0.000 0.543 57 V N 0.728 120.662 119.914 0.034 0.000 2.343 57 V HA -0.124 3.996 4.120 0.000 0.000 0.247 57 V C 2.686 178.827 176.094 0.078 0.000 1.051 57 V CA 1.671 63.998 62.300 0.045 0.000 1.036 57 V CB -0.382 31.452 31.823 0.018 0.000 0.654 57 V HN 0.371 nan 8.190 nan 0.000 0.451 58 L N 0.497 121.753 121.223 0.056 0.000 2.083 58 L HA -0.163 4.178 4.340 0.000 0.000 0.209 58 L C 2.370 179.321 176.870 0.134 0.000 1.083 58 L CA 2.187 57.074 54.840 0.079 0.000 0.752 58 L CB -0.836 41.244 42.059 0.034 0.000 0.899 58 L HN 0.289 nan 8.230 nan 0.000 0.433 59 K N -0.846 119.608 120.400 0.090 0.000 2.002 59 K HA -0.130 4.190 4.320 0.000 0.000 0.209 59 K C 1.892 178.541 176.600 0.083 0.000 1.048 59 K CA 1.926 58.259 56.287 0.077 0.000 0.930 59 K CB -0.214 32.315 32.500 0.049 0.000 0.714 59 K HN 0.278 nan 8.250 nan 0.000 0.438 60 V N 1.481 121.444 119.914 0.082 0.000 2.469 60 V HA -0.243 3.877 4.120 0.000 0.000 0.251 60 V C 2.088 178.229 176.094 0.079 0.000 1.064 60 V CA 1.898 64.237 62.300 0.065 0.000 1.066 60 V CB -0.649 31.211 31.823 0.062 0.000 0.667 60 V HN 0.327 nan 8.190 nan 0.000 0.461 61 F N 0.474 120.423 119.950 -0.002 0.000 2.031 61 F HA -0.171 4.356 4.527 0.000 0.000 0.295 61 F C 2.131 177.930 175.800 -0.003 0.000 1.133 61 F CA 1.840 59.838 58.000 -0.003 0.000 1.188 61 F CB -0.407 38.590 39.000 -0.006 0.000 0.974 61 F HN -0.004 nan 8.300 nan 0.000 0.473 62 L N 0.160 121.470 121.223 0.145 0.000 2.081 62 L HA -0.265 4.076 4.340 0.000 0.000 0.212 62 L C 2.361 179.200 176.870 -0.053 0.000 1.080 62 L CA 1.842 56.704 54.840 0.036 0.000 0.754 62 L CB -0.889 41.231 42.059 0.101 0.000 0.893 62 L HN 0.295 nan 8.230 nan 0.000 0.433 63 E N -0.106 120.075 120.200 -0.032 0.000 2.051 63 E HA -0.200 4.150 4.350 0.000 0.000 0.192 63 E C 1.972 178.525 176.600 -0.078 0.000 0.991 63 E CA 1.147 57.523 56.400 -0.039 0.000 0.799 63 E CB -0.194 29.496 29.700 -0.018 0.000 0.748 63 E HN 0.495 nan 8.360 nan 0.000 0.449 64 N N 0.590 119.217 118.700 -0.122 0.000 2.120 64 N HA -0.128 4.612 4.740 0.000 0.000 0.188 64 N C 2.023 177.430 175.510 -0.172 0.000 1.024 64 N CA 1.132 54.095 53.050 -0.145 0.000 0.852 64 N CB -0.090 38.292 38.487 -0.174 0.000 1.003 64 N HN 0.035 nan 8.380 nan 0.000 0.424 65 V N 1.651 121.408 119.914 -0.261 0.000 2.283 65 V HA -0.110 4.010 4.120 0.000 0.000 0.243 65 V C 2.379 178.417 176.094 -0.094 0.000 1.039 65 V CA 1.046 63.214 62.300 -0.221 0.000 1.016 65 V CB -0.444 31.177 31.823 -0.337 0.000 0.650 65 V HN 0.145 nan 8.190 nan 0.000 0.449 66 I N 0.132 120.655 120.570 -0.078 0.000 2.163 66 I HA -0.291 3.879 4.170 0.000 0.000 0.243 66 I C 2.790 178.899 176.117 -0.014 0.000 1.085 66 I CA 2.036 63.320 61.300 -0.026 0.000 1.347 66 I CB -0.485 37.505 38.000 -0.018 0.000 1.044 66 I HN 0.268 nan 8.210 nan 0.000 0.408 67 R N 1.142 121.623 120.500 -0.033 0.000 2.115 67 R HA -0.268 4.073 4.340 0.000 0.000 0.239 67 R C 1.923 178.204 176.300 -0.031 0.000 1.133 67 R CA 2.634 58.715 56.100 -0.032 0.000 0.935 67 R CB -0.376 29.897 30.300 -0.045 0.000 0.853 67 R HN 0.263 nan 8.270 nan 0.000 0.433 68 D N -0.054 120.326 120.400 -0.034 0.000 2.097 68 D HA -0.118 4.522 4.640 0.000 0.000 0.195 68 D C 1.819 178.157 176.300 0.063 0.000 0.989 68 D CA 1.719 55.700 54.000 -0.032 0.000 0.827 68 D CB -0.395 40.408 40.800 0.005 0.000 0.966 68 D HN 0.457 nan 8.370 nan 0.000 0.456 69 A N 0.368 123.269 122.820 0.135 0.000 1.873 69 A HA -0.196 4.125 4.320 0.000 0.000 0.218 69 A C 2.507 180.202 177.584 0.185 0.000 1.193 69 A CA 1.724 53.894 52.037 0.222 0.000 0.629 69 A CB -0.963 18.102 19.000 0.109 0.000 0.826 69 A HN 0.166 nan 8.150 nan 0.000 0.447 70 V N -0.196 119.771 119.914 0.087 0.000 2.490 70 V HA -0.226 3.894 4.120 0.000 0.000 0.250 70 V C 2.659 178.785 176.094 0.053 0.000 1.061 70 V CA 2.386 64.725 62.300 0.065 0.000 1.064 70 V CB -1.209 30.632 31.823 0.030 0.000 0.670 70 V HN 0.630 nan 8.190 nan 0.000 0.461 71 T N -1.189 113.364 114.554 -0.001 0.000 2.881 71 T HA -0.177 4.174 4.350 0.000 0.000 0.270 71 T C 1.641 176.300 174.700 -0.069 0.000 1.068 71 T CA 1.551 63.605 62.100 -0.076 0.000 1.131 71 T CB -0.298 68.455 68.868 -0.193 0.000 0.871 71 T HN 0.553 nan 8.240 nan 0.000 0.479 72 Y N 1.179 121.505 120.300 0.043 0.000 2.243 72 Y HA -0.082 4.468 4.550 0.000 0.000 0.293 72 Y C 2.995 178.953 175.900 0.097 0.000 1.124 72 Y CA 0.869 59.007 58.100 0.063 0.000 1.159 72 Y CB -0.512 37.987 38.460 0.065 0.000 1.008 72 Y HN 0.123 nan 8.280 nan 0.000 0.527 73 T N 0.044 114.738 114.554 0.233 0.000 2.607 73 T HA -0.237 4.113 4.350 0.000 0.000 0.267 73 T C 1.603 176.370 174.700 0.112 0.000 1.049 73 T CA 1.896 64.085 62.100 0.149 0.000 1.162 73 T CB -0.359 68.571 68.868 0.104 0.000 0.863 73 T HN 0.393 nan 8.240 nan 0.000 0.424 74 E N -0.033 120.220 120.200 0.088 0.000 2.085 74 E HA -0.222 4.128 4.350 0.000 0.000 0.194 74 E C 2.122 178.757 176.600 0.059 0.000 0.994 74 E CA 1.389 57.823 56.400 0.056 0.000 0.801 74 E CB -0.262 29.461 29.700 0.038 0.000 0.743 74 E HN 0.595 nan 8.360 nan 0.000 0.453 75 H N -0.110 118.969 119.070 0.016 0.000 2.489 75 H HA -0.011 4.545 4.556 0.000 0.000 0.293 75 H C 1.027 176.375 175.328 0.032 0.000 1.066 75 H CA 1.330 57.386 56.048 0.013 0.000 1.305 75 H CB 0.151 29.915 29.762 0.003 0.000 1.386 75 H HN 0.109 nan 8.280 nan 0.000 0.551 76 A N 0.141 122.990 122.820 0.049 0.000 2.610 76 A HA 0.218 4.538 4.320 0.000 0.000 0.286 76 A C 0.410 177.990 177.584 -0.007 0.000 1.306 76 A CA -0.190 51.857 52.037 0.016 0.000 0.942 76 A CB -0.256 18.804 19.000 0.100 0.000 1.112 76 A HN 0.459 nan 8.150 nan 0.000 0.527 77 K N -0.174 120.207 120.400 -0.031 0.000 3.078 77 K HA -0.223 4.097 4.320 0.000 0.000 0.261 77 K C 0.073 176.674 176.600 0.003 0.000 0.947 77 K CA 0.971 57.245 56.287 -0.021 0.000 0.702 77 K CB -1.239 31.239 32.500 -0.038 0.000 1.318 77 K HN 0.669 nan 8.250 nan 0.000 0.473 78 R N -0.028 120.485 120.500 0.022 0.000 2.875 78 R HA 0.372 4.712 4.340 0.000 0.000 0.251 78 R C 0.602 176.919 176.300 0.028 0.000 1.123 78 R CA -0.879 55.238 56.100 0.028 0.000 1.064 78 R CB 0.893 31.218 30.300 0.042 0.000 1.205 78 R HN 0.024 nan 8.270 nan 0.000 0.503 79 K N -0.061 120.355 120.400 0.026 0.000 2.447 79 K HA 0.189 4.510 4.320 0.000 0.000 0.205 79 K C -0.732 175.884 176.600 0.027 0.000 1.059 79 K CA 0.186 56.487 56.287 0.024 0.000 1.065 79 K CB 1.615 34.126 32.500 0.017 0.000 0.885 79 K HN 0.420 nan 8.250 nan 0.000 0.545 80 T N 1.403 115.977 114.554 0.033 0.000 2.847 80 T HA 0.236 4.586 4.350 0.000 0.000 0.291 80 T C -0.186 174.541 174.700 0.044 0.000 0.998 80 T CA -0.541 61.579 62.100 0.034 0.000 0.967 80 T CB 2.154 71.041 68.868 0.031 0.000 0.954 80 T HN -0.231 nan 8.240 nan 0.000 0.441 81 V N 4.902 124.842 119.914 0.043 0.000 2.521 81 V HA 0.287 4.407 4.120 0.000 0.000 0.286 81 V C 1.208 177.329 176.094 0.044 0.000 1.034 81 V CA -0.236 62.095 62.300 0.051 0.000 1.045 81 V CB 0.332 32.181 31.823 0.043 0.000 0.974 81 V HN 1.073 nan 8.190 nan 0.000 0.480 82 T N 2.234 116.819 114.554 0.052 0.000 2.944 82 T HA 0.630 4.981 4.350 0.000 0.000 0.284 82 T C 1.253 175.964 174.700 0.017 0.000 1.010 82 T CA -0.123 62.000 62.100 0.039 0.000 1.025 82 T CB 1.824 70.720 68.868 0.047 0.000 1.079 82 T HN 0.671 nan 8.240 nan 0.000 0.516 83 A N 1.239 124.070 122.820 0.018 0.000 1.908 83 A HA -0.056 4.264 4.320 0.000 0.000 0.218 83 A C 2.348 179.892 177.584 -0.066 0.000 1.181 83 A CA 1.433 53.470 52.037 0.001 0.000 0.627 83 A CB -0.923 18.139 19.000 0.103 0.000 0.818 83 A HN 0.779 nan 8.150 nan 0.000 0.445 84 M N -0.149 119.399 119.600 -0.088 0.000 2.159 84 M HA -0.131 4.349 4.480 0.000 0.000 0.263 84 M C 1.428 177.592 176.300 -0.226 0.000 1.063 84 M CA 1.397 56.531 55.300 -0.277 0.000 1.110 84 M CB -1.581 30.898 32.600 -0.201 0.000 1.374 84 M HN 0.335 nan 8.290 nan 0.000 0.411 85 D N 0.041 120.443 120.400 0.002 0.000 2.190 85 D HA -0.114 4.527 4.640 0.000 0.000 0.200 85 D C 2.201 178.536 176.300 0.058 0.000 0.992 85 D CA 0.996 55.054 54.000 0.098 0.000 0.854 85 D CB -0.010 40.868 40.800 0.130 0.000 0.936 85 D HN 0.160 nan 8.370 nan 0.000 0.462 86 V N -0.020 119.881 119.914 -0.021 0.000 2.331 86 V HA -0.147 3.973 4.120 0.000 0.000 0.242 86 V C 2.603 178.648 176.094 -0.081 0.000 1.034 86 V CA 0.699 62.974 62.300 -0.041 0.000 1.027 86 V CB -0.309 31.460 31.823 -0.090 0.000 0.667 86 V HN 0.028 nan 8.190 nan 0.000 0.457 87 V N -0.576 119.237 119.914 -0.169 0.000 2.370 87 V HA -0.357 3.763 4.120 0.000 0.000 0.252 87 V C 2.119 178.112 176.094 -0.168 0.000 1.068 87 V CA 2.360 64.545 62.300 -0.192 0.000 1.061 87 V CB -0.906 30.745 31.823 -0.286 0.000 0.656 87 V HN 0.576 nan 8.190 nan 0.000 0.455 88 Y N 0.053 120.272 120.300 -0.135 0.000 2.133 88 Y HA -0.151 4.400 4.550 0.000 0.000 0.287 88 Y C 2.590 178.456 175.900 -0.057 0.000 1.134 88 Y CA 1.016 58.982 58.100 -0.224 0.000 1.133 88 Y CB -0.531 37.519 38.460 -0.684 0.000 0.987 88 Y HN 0.215 nan 8.280 nan 0.000 0.502 89 A N 0.582 123.521 122.820 0.198 0.000 1.865 89 A HA -0.217 4.104 4.320 0.000 0.000 0.217 89 A C 2.201 179.843 177.584 0.097 0.000 1.191 89 A CA 1.769 53.942 52.037 0.226 0.000 0.623 89 A CB -1.237 17.858 19.000 0.159 0.000 0.826 89 A HN 0.471 nan 8.150 nan 0.000 0.444 90 L N -0.729 120.517 121.223 0.038 0.000 2.021 90 L HA -0.297 4.044 4.340 0.000 0.000 0.215 90 L C 2.687 179.582 176.870 0.042 0.000 1.074 90 L CA 2.249 57.098 54.840 0.014 0.000 0.760 90 L CB -0.479 41.584 42.059 0.006 0.000 0.889 90 L HN 0.530 nan 8.230 nan 0.000 0.433 91 K N 0.736 121.175 120.400 0.064 0.000 2.032 91 K HA -0.227 4.093 4.320 0.000 0.000 0.209 91 K C 2.198 178.845 176.600 0.079 0.000 1.048 91 K CA 1.833 58.167 56.287 0.079 0.000 0.927 91 K CB -0.082 32.485 32.500 0.111 0.000 0.712 91 K HN 0.349 nan 8.250 nan 0.000 0.441 92 R N -0.533 120.027 120.500 0.100 0.000 2.276 92 R HA -0.000 4.340 4.340 0.000 0.000 0.203 92 R C 1.428 177.755 176.300 0.045 0.000 1.017 92 R CA 0.598 56.747 56.100 0.080 0.000 1.010 92 R CB 0.008 30.374 30.300 0.110 0.000 0.900 92 R HN 0.155 nan 8.270 nan 0.000 0.469 93 Q N 0.705 120.524 119.800 0.031 0.000 2.432 93 Q HA 0.081 4.421 4.340 0.000 0.000 0.205 93 Q C 0.888 176.898 176.000 0.016 0.000 0.945 93 Q CA 1.091 56.893 55.803 -0.001 0.000 0.924 93 Q CB 0.616 29.325 28.738 -0.049 0.000 1.016 93 Q HN 0.711 nan 8.270 nan 0.000 0.503 94 G N 1.503 110.321 108.800 0.030 0.000 2.149 94 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 94 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 94 G C 0.101 175.022 174.900 0.035 0.000 1.018 94 G CA -0.020 45.099 45.100 0.031 0.000 0.728 94 G HN 0.292 nan 8.290 nan 0.000 0.508 95 R N 0.655 121.180 120.500 0.041 0.000 2.795 95 R HA 0.232 4.572 4.340 0.000 0.000 0.320 95 R C 0.214 176.531 176.300 0.028 0.000 1.223 95 R CA -0.276 55.854 56.100 0.051 0.000 1.305 95 R CB 0.388 30.757 30.300 0.116 0.000 1.318 95 R HN 0.267 nan 8.270 nan 0.000 0.636 96 T N 1.796 116.353 114.554 0.005 0.000 2.923 96 T HA -0.040 4.310 4.350 0.000 0.000 0.304 96 T C -0.026 174.650 174.700 -0.040 0.000 1.044 96 T CA 0.521 62.619 62.100 -0.003 0.000 1.141 96 T CB 0.578 69.437 68.868 -0.015 0.000 1.023 96 T HN 0.151 nan 8.240 nan 0.000 0.533 97 L N 4.250 125.493 121.223 0.033 0.000 2.356 97 L HA 0.510 4.850 4.340 0.000 0.000 0.277 97 L C -1.485 175.548 176.870 0.272 0.000 0.996 97 L CA -0.752 54.135 54.840 0.078 0.000 0.822 97 L CB 1.037 43.138 42.059 0.069 0.000 1.256 97 L HN 0.475 nan 8.230 nan 0.000 0.413 98 Y N 3.929 124.289 120.300 0.101 0.000 2.323 98 Y HA 0.664 5.214 4.550 0.000 0.000 0.331 98 Y C 1.172 177.144 175.900 0.120 0.000 1.092 98 Y CA -0.917 57.232 58.100 0.082 0.000 1.150 98 Y CB 1.820 40.305 38.460 0.042 0.000 1.200 98 Y HN 0.746 nan 8.280 nan 0.000 0.472 99 G N 1.335 110.255 108.800 0.199 0.000 2.367 99 G HA2 -0.217 3.743 3.960 0.000 0.000 0.181 99 G HA3 -0.217 3.743 3.960 0.000 0.000 0.181 99 G C -0.010 174.679 174.900 -0.350 0.000 1.000 99 G CA -0.398 44.665 45.100 -0.061 0.000 0.693 99 G HN 0.420 nan 8.290 nan 0.000 0.480 100 F N 1.517 121.465 119.950 -0.004 0.000 2.764 100 F HA 0.587 5.114 4.527 0.000 0.000 0.310 100 F C 1.088 176.848 175.800 -0.066 0.000 1.124 100 F CA -0.178 57.803 58.000 -0.031 0.000 1.252 100 F CB 1.582 40.564 39.000 -0.030 0.000 1.010 100 F HN 0.843 nan 8.300 nan 0.000 0.518 101 G N 0.193 109.012 108.800 0.032 0.000 2.951 101 G HA2 0.372 4.332 3.960 0.000 0.000 0.508 101 G HA3 0.372 4.332 3.960 0.000 0.000 0.508 101 G C 0.310 175.175 174.900 -0.059 0.000 1.203 101 G CA -0.731 44.352 45.100 -0.029 0.000 1.209 101 G HN 0.673 nan 8.290 nan 0.000 0.552 102 G N 0.000 108.762 108.800 -0.063 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925