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 2fz6_1_A DATA FIRST_RESID 2 DATA SEQUENCE NGNGNVcPPG LFSNPQccAT QVLGLIGLDc KVPSQNVYDG TDFRNVcAKT DATA SEQUENCE GAQPLccVAP VAGQALLcQT AV 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 N HA 0.000 nan 4.740 nan 0.000 0.000 2 N C 0.000 175.410 175.510 -0.167 0.000 0.000 2 N CA 0.000 52.983 53.050 -0.112 0.000 0.000 2 N CB 0.000 38.437 38.487 -0.083 0.000 0.000 3 G N 2.443 111.117 108.800 -0.209 0.000 2.915 3 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.337 3 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.337 3 G C 0.272 175.079 174.900 -0.156 0.000 1.477 3 G CA 0.724 45.684 45.100 -0.233 0.000 0.916 3 G HN 0.950 nan 8.290 nan 0.000 0.550 4 N N -3.066 115.552 118.700 -0.138 0.000 1.874 4 N HA 0.424 5.158 4.740 -0.010 0.000 0.244 4 N C 1.128 176.598 175.510 -0.066 0.000 1.422 4 N CA 1.108 54.107 53.050 -0.085 0.000 0.727 4 N CB 0.232 38.692 38.487 -0.046 0.000 1.128 4 N HN 2.098 nan 8.380 nan 0.000 0.566 5 G N 0.133 108.886 108.800 -0.078 0.000 4.199 5 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.220 5 G HA3 -0.105 3.849 3.960 -0.010 0.000 0.220 5 G C 0.057 174.940 174.900 -0.028 0.000 0.841 5 G CA 0.140 45.214 45.100 -0.043 0.000 0.973 5 G HN 0.226 nan 8.290 nan 0.000 0.743 6 N N 1.162 119.839 118.700 -0.038 0.000 2.494 6 N HA 0.028 4.762 4.740 -0.010 0.000 0.182 6 N C 1.799 177.303 175.510 -0.011 0.000 1.076 6 N CA 1.532 54.585 53.050 0.004 0.000 0.908 6 N CB -0.042 38.483 38.487 0.063 0.000 0.967 6 N HN 0.798 nan 8.380 nan 0.000 0.449 7 V N -4.759 115.111 119.914 -0.074 0.000 3.556 7 V HA 0.433 4.547 4.120 -0.010 0.000 0.287 7 V C 0.332 176.418 176.094 -0.015 0.000 1.422 7 V CA -0.649 61.611 62.300 -0.067 0.000 1.038 7 V CB -0.669 30.991 31.823 -0.271 0.000 0.850 7 V HN 0.149 nan 8.190 nan 0.000 0.437 8 c N 1.388 119.975 118.600 -0.021 0.000 2.779 8 c HA 0.744 5.308 4.570 -0.010 0.000 0.314 8 c C -2.623 171.497 174.090 0.049 0.000 1.231 8 c CA -1.114 55.236 56.329 0.034 0.000 1.652 8 c CB 2.299 44.825 42.510 0.027 0.000 2.198 8 c HN 0.322 nan 8.230 nan 0.000 0.483 9 P HA 0.266 nan 4.420 nan 0.000 0.274 9 P C -2.625 174.710 177.300 0.059 0.000 1.231 9 P CA -1.074 62.072 63.100 0.077 0.000 0.790 9 P CB -0.342 31.426 31.700 0.113 0.000 0.951 10 P HA 0.106 nan 4.420 nan 0.000 0.265 10 P C 0.754 178.059 177.300 0.008 0.000 1.187 10 P CA 1.045 64.156 63.100 0.018 0.000 0.766 10 P CB 0.002 31.710 31.700 0.012 0.000 0.820 11 G N 1.702 110.496 108.800 -0.011 0.000 2.501 11 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.213 11 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.213 11 G C 0.407 175.265 174.900 -0.070 0.000 1.158 11 G CA 0.013 45.086 45.100 -0.044 0.000 1.079 11 G HN 0.568 nan 8.290 nan 0.000 0.586 12 L N -0.306 120.822 121.223 -0.159 0.000 2.027 12 L HA 0.387 4.721 4.340 -0.010 0.000 0.206 12 L C 1.763 178.472 176.870 -0.268 0.000 1.074 12 L CA 2.279 56.946 54.840 -0.289 0.000 0.745 12 L CB -0.360 41.404 42.059 -0.493 0.000 0.898 12 L HN 0.418 nan 8.230 nan 0.000 0.433 13 F N 0.408 120.365 119.950 0.011 0.000 2.752 13 F HA 0.255 4.778 4.527 -0.006 0.000 0.332 13 F C 1.857 177.665 175.800 0.013 0.000 1.188 13 F CA 0.109 58.120 58.000 0.017 0.000 1.296 13 F CB -0.910 38.104 39.000 0.024 0.000 1.526 13 F HN 0.221 nan 8.300 nan 0.000 0.576 14 S N -1.046 114.728 115.700 0.123 0.000 2.528 14 S HA 0.089 4.553 4.470 -0.010 0.000 0.219 14 S C 0.484 175.113 174.600 0.047 0.000 0.985 14 S CA -0.099 58.141 58.200 0.066 0.000 0.914 14 S CB -0.165 63.048 63.200 0.022 0.000 0.776 14 S HN 0.270 nan 8.310 nan 0.000 0.526 15 N N 3.473 122.215 118.700 0.071 0.000 2.444 15 N HA 0.393 5.127 4.740 -0.010 0.000 0.262 15 N C -3.268 172.265 175.510 0.038 0.000 0.974 15 N CA -1.528 51.543 53.050 0.035 0.000 0.933 15 N CB 1.585 40.098 38.487 0.044 0.000 1.137 15 N HN 0.221 nan 8.380 nan 0.000 0.498 16 P HA 0.143 nan 4.420 nan 0.000 0.276 16 P C -0.564 176.781 177.300 0.075 0.000 1.264 16 P CA 0.091 63.143 63.100 -0.080 0.000 0.769 16 P CB 0.724 32.135 31.700 -0.482 0.000 0.840 17 Q N 1.835 121.782 119.800 0.246 0.000 2.375 17 Q HA 0.368 4.702 4.340 -0.010 0.000 0.271 17 Q C -0.889 175.254 176.000 0.239 0.000 1.074 17 Q CA -0.662 55.255 55.803 0.190 0.000 0.808 17 Q CB 2.480 31.282 28.738 0.107 0.000 1.327 17 Q HN 0.390 nan 8.270 nan 0.000 0.441 18 c N 2.300 120.997 118.600 0.162 0.000 2.373 18 c HA 0.434 4.999 4.570 -0.010 0.000 0.354 18 c C 0.166 174.265 174.090 0.016 0.000 1.249 18 c CA -0.351 56.020 56.329 0.070 0.000 1.784 18 c CB -1.019 41.530 42.510 0.065 0.000 2.408 18 c HN 0.678 nan 8.230 nan 0.000 0.542 19 c N 2.854 121.437 118.600 -0.029 0.000 2.561 19 c HA 0.627 5.191 4.570 -0.010 0.000 0.319 19 c C 1.638 175.706 174.090 -0.036 0.000 1.198 19 c CA -0.374 55.942 56.329 -0.022 0.000 1.665 19 c CB 0.941 43.439 42.510 -0.019 0.000 2.258 19 c HN 1.079 nan 8.230 nan 0.000 0.493 20 A N 2.081 124.887 122.820 -0.024 0.000 1.873 20 A HA -0.067 4.248 4.320 -0.010 0.000 0.219 20 A C 1.179 178.743 177.584 -0.034 0.000 1.269 20 A CA 3.049 55.071 52.037 -0.025 0.000 0.671 20 A CB -0.822 18.168 19.000 -0.016 0.000 0.842 20 A HN 0.989 nan 8.150 nan 0.000 0.460 21 T N -3.534 111.000 114.554 -0.032 0.000 2.696 21 T HA 0.529 4.873 4.350 -0.010 0.000 0.291 21 T C -1.404 173.273 174.700 -0.038 0.000 1.095 21 T CA -0.239 61.839 62.100 -0.037 0.000 1.026 21 T CB 1.461 70.312 68.868 -0.029 0.000 1.390 21 T HN 0.576 nan 8.240 nan 0.000 0.513 22 Q N 1.043 120.818 119.800 -0.041 0.000 2.389 22 Q HA 0.664 4.998 4.340 -0.010 0.000 0.277 22 Q C -1.555 174.425 176.000 -0.034 0.000 1.082 22 Q CA -0.870 54.908 55.803 -0.041 0.000 0.810 22 Q CB 2.241 30.944 28.738 -0.058 0.000 1.374 22 Q HN 0.749 nan 8.270 nan 0.000 0.422 23 V N 0.780 120.678 119.914 -0.028 0.000 2.962 23 V HA 0.564 4.678 4.120 -0.010 0.000 0.313 23 V C 0.465 176.547 176.094 -0.020 0.000 1.099 23 V CA -0.678 61.609 62.300 -0.021 0.000 0.971 23 V CB 1.538 33.353 31.823 -0.014 0.000 1.028 23 V HN 1.091 nan 8.190 nan 0.000 0.430 24 L N 1.898 123.111 121.223 -0.017 0.000 4.884 24 L HA -0.227 4.107 4.340 -0.010 0.000 0.430 24 L C 1.612 178.471 176.870 -0.019 0.000 1.087 24 L CA 0.769 55.602 54.840 -0.012 0.000 1.033 24 L CB -1.885 40.172 42.059 -0.004 0.000 2.030 24 L HN 1.812 nan 8.230 nan 0.000 0.762 25 G N -0.324 108.456 108.800 -0.033 0.000 2.189 25 G HA2 -0.337 3.617 3.960 -0.010 0.000 0.267 25 G HA3 -0.337 3.617 3.960 -0.010 0.000 0.267 25 G C 0.270 175.128 174.900 -0.071 0.000 0.975 25 G CA 0.655 45.725 45.100 -0.051 0.000 0.644 25 G HN 0.381 nan 8.290 nan 0.000 0.537 26 L N -0.921 120.273 121.223 -0.049 0.000 3.664 26 L HA 0.611 4.945 4.340 -0.010 0.000 0.341 26 L C -0.416 176.444 176.870 -0.017 0.000 1.247 26 L CA -0.097 54.711 54.840 -0.053 0.000 1.133 26 L CB 0.797 42.865 42.059 0.014 0.000 1.498 26 L HN 0.092 nan 8.230 nan 0.000 0.628 27 I N 0.235 120.794 120.570 -0.019 0.000 2.410 27 I HA 0.640 4.804 4.170 -0.010 0.000 0.286 27 I C 0.556 176.665 176.117 -0.013 0.000 1.009 27 I CA -0.910 60.390 61.300 -0.000 0.000 1.111 27 I CB 1.443 39.448 38.000 0.008 0.000 1.262 27 I HN 0.062 nan 8.210 nan 0.000 0.443 28 G N 6.669 115.466 108.800 -0.006 0.000 2.367 28 G HA2 0.671 4.625 3.960 -0.010 0.000 0.314 28 G HA3 0.671 4.625 3.960 -0.010 0.000 0.314 28 G C -1.077 173.823 174.900 -0.000 0.000 1.130 28 G CA -0.376 44.718 45.100 -0.011 0.000 0.864 28 G HN 0.464 nan 8.290 nan 0.000 0.486 29 L N 1.395 122.614 121.223 -0.007 0.000 2.386 29 L HA 0.378 4.712 4.340 -0.010 0.000 0.271 29 L C -0.216 176.652 176.870 -0.003 0.000 0.993 29 L CA -0.668 54.170 54.840 -0.003 0.000 0.819 29 L CB 2.095 44.150 42.059 -0.007 0.000 1.294 29 L HN 0.663 nan 8.230 nan 0.000 0.414 30 D N 1.925 122.326 120.400 0.002 0.000 2.803 30 D HA -0.210 4.424 4.640 -0.010 0.000 0.233 30 D C -0.931 175.372 176.300 0.005 0.000 1.182 30 D CA 0.361 54.362 54.000 0.002 0.000 0.726 30 D CB -0.564 40.235 40.800 -0.002 0.000 0.987 30 D HN 0.384 nan 8.370 nan 0.000 0.412 31 c N 3.090 121.698 118.600 0.013 0.000 2.303 31 c HA 0.468 5.032 4.570 -0.010 0.000 0.341 31 c C 0.808 174.914 174.090 0.027 0.000 1.244 31 c CA -0.583 55.759 56.329 0.023 0.000 1.765 31 c CB 0.106 42.636 42.510 0.032 0.000 2.379 31 c HN 0.228 nan 8.230 nan 0.000 0.530 32 K N 2.183 122.602 120.400 0.031 0.000 2.259 32 K HA 0.629 4.944 4.320 -0.010 0.000 0.252 32 K C -0.232 176.394 176.600 0.043 0.000 0.936 32 K CA -0.565 55.740 56.287 0.030 0.000 0.810 32 K CB 1.773 34.286 32.500 0.021 0.000 1.143 32 K HN 0.582 nan 8.250 nan 0.000 0.427 33 V N 0.299 120.232 119.914 0.033 0.000 2.775 33 V HA 0.325 4.439 4.120 -0.010 0.000 0.299 33 V C -2.275 173.836 176.094 0.030 0.000 1.062 33 V CA -1.613 60.706 62.300 0.032 0.000 1.063 33 V CB 0.114 31.944 31.823 0.012 0.000 0.994 33 V HN 0.585 nan 8.190 nan 0.000 0.483 34 P HA 0.140 nan 4.420 nan 0.000 0.271 34 P C 0.495 177.800 177.300 0.007 0.000 1.233 34 P CA 0.388 63.509 63.100 0.034 0.000 0.795 34 P CB 0.309 32.009 31.700 -0.001 0.000 0.936 35 S N -1.999 113.705 115.700 0.008 0.000 2.578 35 S HA 0.198 4.662 4.470 -0.010 0.000 0.231 35 S C 0.084 174.676 174.600 -0.013 0.000 0.994 35 S CA -0.252 57.949 58.200 0.000 0.000 0.956 35 S CB -0.392 62.813 63.200 0.007 0.000 0.870 35 S HN 0.638 nan 8.310 nan 0.000 0.494 36 Q N 1.371 121.152 119.800 -0.032 0.000 2.430 36 Q HA 0.239 4.573 4.340 -0.010 0.000 0.253 36 Q C -1.878 174.043 176.000 -0.131 0.000 0.945 36 Q CA -0.850 54.918 55.803 -0.059 0.000 0.964 36 Q CB 0.531 29.246 28.738 -0.039 0.000 1.460 36 Q HN 0.232 nan 8.270 nan 0.000 0.428 37 N N 2.539 121.136 118.700 -0.172 0.000 2.223 37 N HA 0.078 4.813 4.740 -0.010 0.000 0.271 37 N C 0.160 175.315 175.510 -0.591 0.000 1.315 37 N CA 0.672 53.527 53.050 -0.325 0.000 0.835 37 N CB 0.532 38.868 38.487 -0.253 0.000 1.066 37 N HN 0.525 nan 8.380 nan 0.000 0.486 38 V N -0.079 119.492 119.914 -0.570 0.000 2.547 38 V HA 0.390 4.504 4.120 -0.010 0.000 0.299 38 V C -0.256 175.456 176.094 -0.636 0.000 1.040 38 V CA -0.712 61.253 62.300 -0.559 0.000 0.913 38 V CB 1.158 32.814 31.823 -0.278 0.000 0.992 38 V HN 0.545 nan 8.190 nan 0.000 0.449 39 Y N 1.427 121.710 120.300 -0.028 0.000 2.535 39 Y HA 0.351 4.894 4.550 -0.011 0.000 0.264 39 Y C 0.913 176.807 175.900 -0.009 0.000 1.087 39 Y CA -0.225 57.861 58.100 -0.023 0.000 1.285 39 Y CB 0.384 38.838 38.460 -0.010 0.000 1.200 39 Y HN 0.879 nan 8.280 nan 0.000 0.514 40 D N -2.095 118.375 120.400 0.116 0.000 2.652 40 D HA 0.225 4.859 4.640 -0.010 0.000 0.285 40 D C 1.208 177.580 176.300 0.120 0.000 1.173 40 D CA -0.275 53.786 54.000 0.102 0.000 0.981 40 D CB 1.205 42.068 40.800 0.105 0.000 1.440 40 D HN 0.047 nan 8.370 nan 0.000 0.485 41 G N -0.339 108.538 108.800 0.128 0.000 2.442 41 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.219 41 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.219 41 G C 1.268 176.245 174.900 0.129 0.000 1.141 41 G CA 1.633 46.829 45.100 0.160 0.000 0.763 41 G HN 0.533 nan 8.290 nan 0.000 0.554 42 T N 1.320 115.930 114.554 0.093 0.000 2.708 42 T HA -0.091 4.253 4.350 -0.010 0.000 0.266 42 T C 1.965 176.712 174.700 0.078 0.000 1.037 42 T CA 1.790 63.931 62.100 0.068 0.000 1.146 42 T CB -0.366 68.536 68.868 0.057 0.000 0.865 42 T HN 0.587 nan 8.240 nan 0.000 0.435 43 D N 0.272 120.729 120.400 0.096 0.000 2.347 43 D HA 0.031 4.665 4.640 -0.010 0.000 0.213 43 D C 1.483 177.873 176.300 0.151 0.000 0.985 43 D CA 0.090 54.141 54.000 0.084 0.000 0.879 43 D CB -0.168 40.661 40.800 0.048 0.000 0.919 43 D HN 0.245 nan 8.370 nan 0.000 0.526 44 F N 1.900 121.833 119.950 -0.029 0.000 2.094 44 F HA 0.140 4.665 4.527 -0.003 0.000 0.291 44 F C 2.244 178.028 175.800 -0.027 0.000 1.109 44 F CA 0.642 58.620 58.000 -0.036 0.000 1.221 44 F CB -0.462 38.519 39.000 -0.030 0.000 1.014 44 F HN -0.228 nan 8.300 nan 0.000 0.473 45 R N 0.495 120.983 120.500 -0.021 0.000 2.117 45 R HA -0.180 4.154 4.340 -0.010 0.000 0.243 45 R C 1.887 178.148 176.300 -0.064 0.000 1.143 45 R CA 1.982 58.003 56.100 -0.131 0.000 0.968 45 R CB -0.371 29.881 30.300 -0.080 0.000 0.863 45 R HN 0.283 nan 8.270 nan 0.000 0.444 46 N N -0.420 118.280 118.700 0.000 0.000 2.290 46 N HA -0.071 4.663 4.740 -0.010 0.000 0.179 46 N C 1.647 177.165 175.510 0.013 0.000 1.016 46 N CA 1.173 54.225 53.050 0.005 0.000 0.871 46 N CB 0.164 38.662 38.487 0.019 0.000 0.987 46 N HN 0.077 nan 8.380 nan 0.000 0.431 47 V N 0.666 120.607 119.914 0.044 0.000 2.626 47 V HA -0.171 3.944 4.120 -0.010 0.000 0.252 47 V C 2.381 178.497 176.094 0.037 0.000 1.067 47 V CA 0.991 63.320 62.300 0.048 0.000 1.081 47 V CB -0.390 31.477 31.823 0.074 0.000 0.686 47 V HN 0.338 nan 8.190 nan 0.000 0.468 48 c N -0.091 118.518 118.600 0.015 0.000 2.486 48 c HA 0.073 4.637 4.570 -0.010 0.000 0.279 48 c C 3.090 177.153 174.090 -0.045 0.000 1.302 48 c CA 0.485 56.795 56.329 -0.033 0.000 1.720 48 c CB -1.069 41.345 42.510 -0.159 0.000 2.030 48 c HN 0.613 nan 8.230 nan 0.000 0.490 49 A N 0.765 123.553 122.820 -0.053 0.000 1.971 49 A HA -0.313 4.002 4.320 -0.010 0.000 0.222 49 A C 2.043 179.611 177.584 -0.026 0.000 1.182 49 A CA 2.165 54.176 52.037 -0.044 0.000 0.649 49 A CB -0.585 18.392 19.000 -0.038 0.000 0.818 49 A HN 0.719 nan 8.150 nan 0.000 0.458 50 K N -0.945 119.446 120.400 -0.015 0.000 2.077 50 K HA -0.189 4.125 4.320 -0.010 0.000 0.213 50 K C 1.863 178.457 176.600 -0.009 0.000 1.051 50 K CA 2.100 58.382 56.287 -0.008 0.000 0.929 50 K CB -0.442 32.058 32.500 0.000 0.000 0.715 50 K HN 0.752 nan 8.250 nan 0.000 0.451 51 T N -2.445 112.102 114.554 -0.011 0.000 3.148 51 T HA 0.171 4.516 4.350 -0.010 0.000 0.253 51 T C 1.110 175.799 174.700 -0.017 0.000 1.134 51 T CA 0.302 62.396 62.100 -0.011 0.000 1.051 51 T CB 0.264 69.128 68.868 -0.007 0.000 0.959 51 T HN 0.378 nan 8.240 nan 0.000 0.525 52 G N 0.984 109.771 108.800 -0.023 0.000 2.221 52 G HA2 -0.007 3.947 3.960 -0.010 0.000 0.265 52 G HA3 -0.007 3.947 3.960 -0.010 0.000 0.265 52 G C 0.192 175.070 174.900 -0.038 0.000 1.041 52 G CA -0.035 45.048 45.100 -0.028 0.000 0.807 52 G HN 1.114 nan 8.290 nan 0.000 0.502 53 A N -1.305 121.487 122.820 -0.047 0.000 2.261 53 A HA 0.895 5.209 4.320 -0.010 0.000 0.323 53 A C 0.063 177.586 177.584 -0.102 0.000 1.107 53 A CA -0.411 51.590 52.037 -0.061 0.000 0.883 53 A CB 1.040 20.012 19.000 -0.046 0.000 1.251 53 A HN 0.282 nan 8.150 nan 0.000 0.502 54 Q N 0.828 120.553 119.800 -0.124 0.000 2.293 54 Q HA 0.480 4.814 4.340 -0.010 0.000 0.261 54 Q C -2.625 173.198 176.000 -0.295 0.000 0.960 54 Q CA -2.352 53.344 55.803 -0.180 0.000 0.882 54 Q CB 1.789 30.449 28.738 -0.130 0.000 1.275 54 Q HN 0.449 nan 8.270 nan 0.000 0.445 55 P HA 0.269 nan 4.420 nan 0.000 0.287 55 P C -0.897 176.082 177.300 -0.536 0.000 1.294 55 P CA -0.031 62.403 63.100 -1.111 0.000 0.776 55 P CB 0.762 31.343 31.700 -1.865 0.000 0.889 56 L N 2.895 124.056 121.223 -0.104 0.000 2.341 56 L HA 0.641 4.975 4.340 -0.010 0.000 0.254 56 L C -0.439 176.595 176.870 0.272 0.000 1.040 56 L CA -0.943 53.943 54.840 0.077 0.000 0.837 56 L CB 1.988 44.042 42.059 -0.008 0.000 1.425 56 L HN 0.249 nan 8.230 nan 0.000 0.414 57 c N 0.742 119.423 118.600 0.135 0.000 2.362 57 c HA 0.574 5.138 4.570 -0.010 0.000 0.309 57 c C 0.360 174.551 174.090 0.168 0.000 1.110 57 c CA -0.886 55.531 56.329 0.147 0.000 1.485 57 c CB -0.362 42.234 42.510 0.143 0.000 1.949 57 c HN 0.729 nan 8.230 nan 0.000 0.419 58 c N 1.181 119.888 118.600 0.179 0.000 2.352 58 c HA 0.496 5.061 4.570 -0.010 0.000 0.387 58 c C 1.953 176.195 174.090 0.253 0.000 1.294 58 c CA -0.440 56.029 56.329 0.234 0.000 2.137 58 c CB 0.927 43.516 42.510 0.132 0.000 2.146 58 c HN 0.746 nan 8.230 nan 0.000 0.559 59 V N -1.068 118.973 119.914 0.211 0.000 3.541 59 V HA 0.427 4.541 4.120 -0.010 0.000 0.267 59 V C 0.527 176.652 176.094 0.051 0.000 1.213 59 V CA 1.062 63.416 62.300 0.089 0.000 1.149 59 V CB -1.097 30.738 31.823 0.020 0.000 0.822 59 V HN 0.943 nan 8.190 nan 0.000 0.462 60 A N 0.960 123.818 122.820 0.064 0.000 2.454 60 A HA 0.894 5.208 4.320 -0.010 0.000 0.302 60 A C -2.272 175.334 177.584 0.038 0.000 1.079 60 A CA -1.339 50.721 52.037 0.039 0.000 0.731 60 A CB 1.583 20.603 19.000 0.033 0.000 1.299 60 A HN 0.132 nan 8.150 nan 0.000 0.413 61 P HA 0.105 nan 4.420 nan 0.000 0.257 61 P C 0.291 177.601 177.300 0.017 0.000 1.241 61 P CA 0.474 63.585 63.100 0.017 0.000 0.816 61 P CB -0.230 31.474 31.700 0.007 0.000 1.150 62 V N -1.689 118.236 119.914 0.018 0.000 2.583 62 V HA 0.675 4.789 4.120 -0.010 0.000 0.287 62 V C 0.534 176.641 176.094 0.021 0.000 1.051 62 V CA -1.543 60.767 62.300 0.017 0.000 1.010 62 V CB 0.116 31.948 31.823 0.014 0.000 0.988 62 V HN 0.124 nan 8.190 nan 0.000 0.478 63 A N 3.485 126.317 122.820 0.019 0.000 2.498 63 A HA 0.662 4.976 4.320 -0.010 0.000 0.239 63 A C 0.700 178.295 177.584 0.019 0.000 1.068 63 A CA 0.568 52.618 52.037 0.020 0.000 0.766 63 A CB -0.252 18.758 19.000 0.017 0.000 1.003 63 A HN 2.043 nan 8.150 nan 0.000 0.497 64 G N 0.058 108.871 108.800 0.020 0.000 2.704 64 G HA2 0.454 4.408 3.960 -0.010 0.000 0.293 64 G HA3 0.454 4.408 3.960 -0.010 0.000 0.293 64 G C 0.056 174.965 174.900 0.016 0.000 1.421 64 G CA -0.424 44.687 45.100 0.018 0.000 0.870 64 G HN 0.678 nan 8.290 nan 0.000 0.492 65 Q N -0.298 119.509 119.800 0.013 0.000 2.061 65 Q HA 0.093 4.427 4.340 -0.010 0.000 0.204 65 Q C 1.082 177.089 176.000 0.010 0.000 0.984 65 Q CA 1.672 57.480 55.803 0.010 0.000 0.846 65 Q CB 0.015 28.757 28.738 0.008 0.000 0.902 65 Q HN 0.706 nan 8.270 nan 0.000 0.421 66 A N 0.131 122.959 122.820 0.014 0.000 2.459 66 A HA 0.661 4.975 4.320 -0.010 0.000 0.296 66 A C -1.503 176.096 177.584 0.025 0.000 1.039 66 A CA -0.599 51.448 52.037 0.016 0.000 0.698 66 A CB 1.246 20.254 19.000 0.013 0.000 1.261 66 A HN 0.148 nan 8.150 nan 0.000 0.405 67 L N 1.410 122.652 121.223 0.032 0.000 2.371 67 L HA 0.496 4.830 4.340 -0.010 0.000 0.262 67 L C -0.499 176.412 176.870 0.068 0.000 1.006 67 L CA -0.568 54.302 54.840 0.050 0.000 0.818 67 L CB 2.212 44.305 42.059 0.056 0.000 1.354 67 L HN 0.709 nan 8.230 nan 0.000 0.415 68 L N 2.362 123.647 121.223 0.104 0.000 2.536 68 L HA 0.134 4.468 4.340 -0.010 0.000 0.282 68 L C -0.629 176.388 176.870 0.246 0.000 1.147 68 L CA 0.167 55.105 54.840 0.164 0.000 0.936 68 L CB -0.331 41.843 42.059 0.193 0.000 1.279 68 L HN 0.659 nan 8.230 nan 0.000 0.461 69 c N 2.209 120.845 118.600 0.059 0.000 2.656 69 c HA 0.646 5.210 4.570 -0.010 0.000 0.404 69 c C 0.057 173.818 174.090 -0.548 0.000 1.423 69 c CA -0.723 55.527 56.329 -0.131 0.000 1.784 69 c CB 1.763 44.226 42.510 -0.078 0.000 2.093 69 c HN 0.671 nan 8.230 nan 0.000 0.492 70 Q N 0.120 119.530 119.800 -0.650 0.000 2.379 70 Q HA 0.480 4.815 4.340 -0.010 0.000 0.278 70 Q C -0.876 174.954 176.000 -0.284 0.000 1.068 70 Q CA -0.136 55.279 55.803 -0.647 0.000 0.816 70 Q CB 2.213 30.263 28.738 -1.147 0.000 1.387 70 Q HN 0.910 nan 8.270 nan 0.000 0.413 71 T N -0.295 114.144 114.554 -0.192 0.000 2.907 71 T HA 0.650 4.994 4.350 -0.010 0.000 0.298 71 T C 0.338 175.005 174.700 -0.054 0.000 1.017 71 T CA -0.289 61.744 62.100 -0.111 0.000 1.118 71 T CB 1.119 69.928 68.868 -0.098 0.000 0.948 71 T HN 0.626 nan 8.240 nan 0.000 0.531 72 A N 3.272 126.088 122.820 -0.007 0.000 2.483 72 A HA 0.541 4.855 4.320 -0.010 0.000 0.238 72 A C 0.821 178.436 177.584 0.050 0.000 1.070 72 A CA -0.674 51.423 52.037 0.098 0.000 0.770 72 A CB -0.233 18.924 19.000 0.262 0.000 1.008 72 A HN 1.094 nan 8.150 nan 0.000 0.497 73 V N 0.000 119.959 119.914 0.076 0.000 2.409 73 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 73 V CA 0.000 62.330 62.300 0.049 0.000 1.235 73 V CB 0.000 31.852 31.823 0.049 0.000 1.184 73 V HN 0.000 nan 8.190 nan 0.000 0.556