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 3g80_1_B DATA FIRST_RESID 6 DATA SEQUENCE CAYELIKSLP AKLEQLAQET QATIQTLMIA DPNVNKDLRA FCEFLTVQHQ DATA SEQUENCE RAYRATNSLL IKPRVAAALR GEE 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 6 C HA 0.000 nan 4.460 nan 0.000 0.000 6 C C 0.000 175.030 174.990 0.067 0.000 0.000 6 C CA 0.000 59.057 59.018 0.066 0.000 0.000 6 C CB 0.000 27.763 27.740 0.038 0.000 0.000 7 A N -0.931 121.938 122.820 0.081 0.000 2.095 7 A HA 0.175 4.486 4.320 -0.015 0.000 0.212 7 A C 1.405 179.034 177.584 0.075 0.000 1.162 7 A CA 1.117 53.190 52.037 0.060 0.000 0.753 7 A CB -0.586 18.445 19.000 0.052 0.000 0.840 7 A HN 0.749 nan 8.150 nan 0.000 0.468 8 Y N 1.933 122.228 120.300 -0.008 0.000 2.263 8 Y HA -0.195 4.346 4.550 -0.014 0.000 0.292 8 Y C 2.253 178.146 175.900 -0.012 0.000 1.130 8 Y CA 2.199 60.292 58.100 -0.011 0.000 1.179 8 Y CB -0.052 38.402 38.460 -0.011 0.000 0.998 8 Y HN 0.577 nan 8.280 nan 0.000 0.532 9 E N -0.482 119.764 120.200 0.076 0.000 2.112 9 E HA -0.172 4.169 4.350 -0.015 0.000 0.190 9 E C 1.972 178.539 176.600 -0.054 0.000 0.979 9 E CA 1.224 57.623 56.400 -0.001 0.000 0.814 9 E CB -0.831 28.907 29.700 0.063 0.000 0.762 9 E HN 0.409 nan 8.360 nan 0.000 0.460 10 L N 1.064 122.272 121.223 -0.026 0.000 2.079 10 L HA -0.078 4.253 4.340 -0.015 0.000 0.210 10 L C 2.123 178.957 176.870 -0.061 0.000 1.081 10 L CA 1.641 56.464 54.840 -0.030 0.000 0.752 10 L CB -0.200 41.854 42.059 -0.009 0.000 0.896 10 L HN 0.229 nan 8.230 nan 0.000 0.433 11 I N -0.988 119.524 120.570 -0.097 0.000 2.406 11 I HA -0.225 3.936 4.170 -0.015 0.000 0.249 11 I C 2.448 178.462 176.117 -0.173 0.000 1.122 11 I CA 0.962 62.189 61.300 -0.122 0.000 1.431 11 I CB -0.256 37.666 38.000 -0.130 0.000 1.087 11 I HN 0.240 nan 8.210 nan 0.000 0.424 12 K N 0.994 121.235 120.400 -0.265 0.000 2.147 12 K HA -0.178 4.133 4.320 -0.015 0.000 0.205 12 K C 2.124 178.639 176.600 -0.142 0.000 1.049 12 K CA 1.785 57.908 56.287 -0.274 0.000 0.936 12 K CB -0.003 32.268 32.500 -0.382 0.000 0.722 12 K HN 0.353 nan 8.250 nan 0.000 0.446 13 S N 0.132 115.772 115.700 -0.099 0.000 2.527 13 S HA 0.016 4.477 4.470 -0.015 0.000 0.222 13 S C 1.842 176.420 174.600 -0.037 0.000 0.985 13 S CA 0.032 58.201 58.200 -0.053 0.000 0.921 13 S CB -0.299 62.879 63.200 -0.036 0.000 0.772 13 S HN 0.255 nan 8.310 nan 0.000 0.529 14 L N 2.032 123.228 121.223 -0.044 0.000 1.963 14 L HA -0.083 4.248 4.340 -0.015 0.000 0.220 14 L C -0.148 176.721 176.870 -0.002 0.000 1.076 14 L CA 2.030 56.856 54.840 -0.024 0.000 0.772 14 L CB -1.935 40.106 42.059 -0.030 0.000 0.892 14 L HN 0.282 nan 8.230 nan 0.000 0.435 15 P HA -0.239 nan 4.420 nan 0.000 0.216 15 P C 1.263 178.588 177.300 0.042 0.000 1.150 15 P CA 2.272 65.421 63.100 0.083 0.000 0.843 15 P CB -0.043 31.763 31.700 0.176 0.000 0.787 16 A N 0.206 123.034 122.820 0.013 0.000 1.969 16 A HA -0.143 4.168 4.320 -0.015 0.000 0.218 16 A C 2.266 179.816 177.584 -0.056 0.000 1.169 16 A CA 1.512 53.530 52.037 -0.030 0.000 0.635 16 A CB -0.917 18.073 19.000 -0.017 0.000 0.810 16 A HN 0.157 nan 8.150 nan 0.000 0.445 17 K N -0.256 120.123 120.400 -0.034 0.000 2.057 17 K HA 0.037 4.348 4.320 -0.015 0.000 0.206 17 K C 1.729 178.305 176.600 -0.041 0.000 1.050 17 K CA 1.197 57.464 56.287 -0.032 0.000 0.935 17 K CB -0.316 32.174 32.500 -0.017 0.000 0.715 17 K HN 0.448 nan 8.250 nan 0.000 0.439 18 L N 0.762 121.966 121.223 -0.032 0.000 2.141 18 L HA -0.132 4.199 4.340 -0.015 0.000 0.209 18 L C 2.482 179.292 176.870 -0.100 0.000 1.094 18 L CA 1.072 55.898 54.840 -0.024 0.000 0.763 18 L CB -0.309 41.769 42.059 0.031 0.000 0.908 18 L HN 0.288 nan 8.230 nan 0.000 0.437 19 E N 0.076 120.134 120.200 -0.237 0.000 2.152 19 E HA -0.211 4.130 4.350 -0.015 0.000 0.192 19 E C 2.141 178.581 176.600 -0.266 0.000 0.983 19 E CA 0.754 56.834 56.400 -0.534 0.000 0.818 19 E CB 0.167 29.470 29.700 -0.662 0.000 0.758 19 E HN 0.544 nan 8.360 nan 0.000 0.467 20 Q N 0.152 119.861 119.800 -0.151 0.000 2.084 20 Q HA -0.149 4.182 4.340 -0.015 0.000 0.202 20 Q C 2.419 178.384 176.000 -0.058 0.000 0.978 20 Q CA 1.088 56.838 55.803 -0.088 0.000 0.844 20 Q CB -0.040 28.665 28.738 -0.056 0.000 0.898 20 Q HN 0.357 nan 8.270 nan 0.000 0.426 21 L N 0.251 121.447 121.223 -0.046 0.000 2.046 21 L HA -0.193 4.138 4.340 -0.015 0.000 0.208 21 L C 2.558 179.423 176.870 -0.008 0.000 1.077 21 L CA 0.965 55.798 54.840 -0.011 0.000 0.747 21 L CB -0.659 41.403 42.059 0.004 0.000 0.896 21 L HN 0.212 nan 8.230 nan 0.000 0.432 22 A N -0.227 122.572 122.820 -0.036 0.000 1.845 22 A HA -0.274 4.037 4.320 -0.015 0.000 0.215 22 A C 2.210 179.786 177.584 -0.014 0.000 1.195 22 A CA 1.760 53.785 52.037 -0.021 0.000 0.616 22 A CB -0.631 18.378 19.000 0.015 0.000 0.832 22 A HN 0.453 nan 8.150 nan 0.000 0.443 23 Q N -0.563 119.211 119.800 -0.044 0.000 2.045 23 Q HA -0.257 4.074 4.340 -0.015 0.000 0.206 23 Q C 2.079 178.076 176.000 -0.005 0.000 0.991 23 Q CA 1.974 57.759 55.803 -0.030 0.000 0.851 23 Q CB -0.280 28.425 28.738 -0.054 0.000 0.911 23 Q HN 0.788 nan 8.270 nan 0.000 0.418 24 E N -0.271 119.927 120.200 -0.002 0.000 2.058 24 E HA -0.173 4.168 4.350 -0.015 0.000 0.194 24 E C 2.102 178.723 176.600 0.035 0.000 0.997 24 E CA 1.630 58.038 56.400 0.013 0.000 0.801 24 E CB -0.032 29.676 29.700 0.013 0.000 0.746 24 E HN 0.295 nan 8.360 nan 0.000 0.450 25 T N 1.095 115.681 114.554 0.053 0.000 2.708 25 T HA -0.178 4.163 4.350 -0.015 0.000 0.266 25 T C 1.828 176.583 174.700 0.090 0.000 1.037 25 T CA 1.326 63.482 62.100 0.093 0.000 1.146 25 T CB -0.211 68.748 68.868 0.151 0.000 0.865 25 T HN 0.208 nan 8.240 nan 0.000 0.435 26 Q N 0.736 120.578 119.800 0.070 0.000 2.181 26 Q HA -0.035 4.296 4.340 -0.015 0.000 0.205 26 Q C 2.633 178.661 176.000 0.047 0.000 0.980 26 Q CA 1.383 57.224 55.803 0.063 0.000 0.862 26 Q CB -0.317 28.445 28.738 0.040 0.000 0.905 26 Q HN 0.545 nan 8.270 nan 0.000 0.429 27 A N 1.241 124.082 122.820 0.034 0.000 1.854 27 A HA -0.175 4.137 4.320 -0.015 0.000 0.214 27 A C 2.390 179.991 177.584 0.028 0.000 1.192 27 A CA 1.849 53.901 52.037 0.025 0.000 0.611 27 A CB -1.175 17.834 19.000 0.015 0.000 0.832 27 A HN 0.497 nan 8.150 nan 0.000 0.442 28 T N -1.632 112.942 114.554 0.032 0.000 2.881 28 T HA -0.053 4.288 4.350 -0.015 0.000 0.270 28 T C 1.788 176.508 174.700 0.033 0.000 1.068 28 T CA 1.440 63.558 62.100 0.030 0.000 1.131 28 T CB -0.563 68.323 68.868 0.031 0.000 0.871 28 T HN 0.323 nan 8.240 nan 0.000 0.479 29 I N 1.078 121.676 120.570 0.046 0.000 2.202 29 I HA -0.161 4.000 4.170 -0.015 0.000 0.242 29 I C 2.933 179.072 176.117 0.035 0.000 1.091 29 I CA 1.505 62.833 61.300 0.048 0.000 1.368 29 I CB -0.347 37.697 38.000 0.074 0.000 1.058 29 I HN 0.344 nan 8.210 nan 0.000 0.410 30 Q N -0.164 119.656 119.800 0.034 0.000 2.364 30 Q HA -0.165 4.166 4.340 -0.015 0.000 0.207 30 Q C 1.928 177.940 176.000 0.019 0.000 0.970 30 Q CA 1.788 57.606 55.803 0.025 0.000 0.888 30 Q CB -0.244 28.509 28.738 0.023 0.000 0.951 30 Q HN 0.613 nan 8.270 nan 0.000 0.469 31 T N -2.025 112.540 114.554 0.018 0.000 3.118 31 T HA 0.087 4.428 4.350 -0.015 0.000 0.260 31 T C 0.591 175.298 174.700 0.012 0.000 1.139 31 T CA 0.081 62.189 62.100 0.014 0.000 1.085 31 T CB -0.020 68.856 68.868 0.013 0.000 0.934 31 T HN 0.037 nan 8.240 nan 0.000 0.518 32 L N 1.575 122.807 121.223 0.014 0.000 2.265 32 L HA 0.506 4.837 4.340 -0.015 0.000 0.289 32 L C -0.039 176.838 176.870 0.011 0.000 1.033 32 L CA -0.684 54.162 54.840 0.011 0.000 0.814 32 L CB 1.251 43.317 42.059 0.011 0.000 1.203 32 L HN 0.139 nan 8.230 nan 0.000 0.423 33 M N 5.226 124.831 119.600 0.008 0.000 2.664 33 M HA 0.340 4.811 4.480 -0.015 0.000 0.332 33 M C -0.331 175.972 176.300 0.006 0.000 1.354 33 M CA 0.224 55.529 55.300 0.008 0.000 1.399 33 M CB 0.023 32.627 32.600 0.006 0.000 1.224 33 M HN 0.414 nan 8.290 nan 0.000 0.479 34 I N 0.967 121.542 120.570 0.008 0.000 2.472 34 I HA 0.272 4.433 4.170 -0.015 0.000 0.290 34 I C 1.016 177.136 176.117 0.006 0.000 1.016 34 I CA -0.213 61.090 61.300 0.006 0.000 1.348 34 I CB 1.704 39.708 38.000 0.007 0.000 1.417 34 I HN 0.691 nan 8.210 nan 0.000 0.521 35 A N 4.032 126.854 122.820 0.004 0.000 1.920 35 A HA -0.025 4.286 4.320 -0.015 0.000 0.209 35 A C 1.036 178.622 177.584 0.004 0.000 1.229 35 A CA 0.191 52.230 52.037 0.004 0.000 0.671 35 A CB -0.080 18.922 19.000 0.002 0.000 0.886 35 A HN 0.760 nan 8.150 nan 0.000 0.461 36 D N 1.644 122.045 120.400 0.002 0.000 2.433 36 D HA -0.010 4.621 4.640 -0.015 0.000 0.274 36 D C -1.301 175.002 176.300 0.004 0.000 1.344 36 D CA -0.957 53.044 54.000 0.002 0.000 0.989 36 D CB 0.840 41.640 40.800 -0.001 0.000 1.116 36 D HN 0.197 nan 8.370 nan 0.000 0.533 37 P HA -0.171 nan 4.420 nan 0.000 0.221 37 P C 0.784 178.089 177.300 0.008 0.000 1.145 37 P CA 0.795 63.900 63.100 0.007 0.000 0.795 37 P CB 0.431 32.135 31.700 0.006 0.000 0.775 38 N N -0.142 118.561 118.700 0.005 0.000 2.171 38 N HA -0.058 4.673 4.740 -0.015 0.000 0.184 38 N C 1.928 177.441 175.510 0.005 0.000 1.021 38 N CA 0.890 53.943 53.050 0.005 0.000 0.854 38 N CB -0.832 37.655 38.487 0.001 0.000 0.994 38 N HN 0.082 nan 8.380 nan 0.000 0.426 39 V N 2.496 122.412 119.914 0.003 0.000 2.358 39 V HA -0.135 3.976 4.120 -0.015 0.000 0.246 39 V C 1.879 177.979 176.094 0.011 0.000 1.047 39 V CA 1.221 63.521 62.300 0.001 0.000 1.035 39 V CB -0.488 31.332 31.823 -0.004 0.000 0.658 39 V HN 0.300 nan 8.190 nan 0.000 0.452 40 N N 0.196 118.905 118.700 0.014 0.000 2.381 40 N HA -0.159 4.572 4.740 -0.015 0.000 0.182 40 N C 1.853 177.382 175.510 0.031 0.000 1.025 40 N CA 1.062 54.126 53.050 0.023 0.000 0.888 40 N CB -0.149 38.350 38.487 0.019 0.000 0.965 40 N HN 0.519 nan 8.380 nan 0.000 0.438 41 K N 1.049 121.465 120.400 0.026 0.000 2.076 41 K HA -0.072 4.239 4.320 -0.015 0.000 0.204 41 K C 0.923 177.549 176.600 0.043 0.000 1.051 41 K CA 0.907 57.213 56.287 0.031 0.000 0.949 41 K CB 0.190 32.704 32.500 0.022 0.000 0.726 41 K HN -0.010 nan 8.250 nan 0.000 0.443 42 D N 1.211 121.632 120.400 0.036 0.000 2.097 42 D HA -0.157 4.474 4.640 -0.015 0.000 0.195 42 D C 2.057 178.407 176.300 0.083 0.000 0.989 42 D CA 1.074 55.100 54.000 0.043 0.000 0.827 42 D CB -0.090 40.717 40.800 0.011 0.000 0.966 42 D HN 0.226 nan 8.370 nan 0.000 0.456 43 L N 0.439 121.707 121.223 0.074 0.000 2.083 43 L HA -0.106 4.225 4.340 -0.015 0.000 0.209 43 L C 2.660 179.631 176.870 0.168 0.000 1.083 43 L CA 0.769 55.682 54.840 0.122 0.000 0.752 43 L CB -0.302 41.803 42.059 0.077 0.000 0.899 43 L HN -0.048 nan 8.230 nan 0.000 0.433 44 R N 0.348 120.914 120.500 0.110 0.000 2.115 44 R HA -0.115 4.216 4.340 -0.015 0.000 0.230 44 R C 2.269 178.633 176.300 0.106 0.000 1.111 44 R CA 1.152 57.308 56.100 0.093 0.000 0.976 44 R CB -0.096 30.239 30.300 0.059 0.000 0.870 44 R HN 0.331 nan 8.270 nan 0.000 0.445 45 A N -0.074 122.820 122.820 0.123 0.000 2.014 45 A HA -0.130 4.181 4.320 -0.015 0.000 0.218 45 A C 1.778 179.483 177.584 0.202 0.000 1.163 45 A CA 0.710 52.825 52.037 0.129 0.000 0.652 45 A CB -0.484 18.581 19.000 0.107 0.000 0.808 45 A HN 0.473 nan 8.150 nan 0.000 0.449 46 F N -0.251 119.749 119.950 0.084 0.000 2.234 46 F HA -0.087 4.432 4.527 -0.013 0.000 0.296 46 F C 2.280 178.192 175.800 0.187 0.000 1.089 46 F CA 1.040 59.120 58.000 0.134 0.000 1.343 46 F CB -0.415 38.630 39.000 0.075 0.000 1.040 46 F HN 0.271 nan 8.300 nan 0.000 0.498 47 C N 0.432 119.797 119.300 0.108 0.000 2.457 47 C HA -0.105 4.346 4.460 -0.015 0.000 0.278 47 C C 2.641 177.603 174.990 -0.046 0.000 1.309 47 C CA 1.040 60.060 59.018 0.003 0.000 1.735 47 C CB -1.021 26.759 27.740 0.067 0.000 1.992 47 C HN 0.500 nan 8.230 nan 0.000 0.493 48 E N 0.133 120.335 120.200 0.004 0.000 2.051 48 E HA -0.237 4.105 4.350 -0.015 0.000 0.192 48 E C 1.816 178.374 176.600 -0.071 0.000 0.991 48 E CA 1.431 57.819 56.400 -0.020 0.000 0.799 48 E CB -0.331 29.383 29.700 0.023 0.000 0.748 48 E HN 0.721 nan 8.360 nan 0.000 0.449 49 F N 1.455 121.313 119.950 -0.154 0.000 2.161 49 F HA -0.194 4.326 4.527 -0.011 0.000 0.300 49 F C 1.787 177.439 175.800 -0.247 0.000 1.089 49 F CA 1.293 59.179 58.000 -0.190 0.000 1.282 49 F CB -0.096 38.779 39.000 -0.209 0.000 1.010 49 F HN -0.071 nan 8.300 nan 0.000 0.485 50 L N -0.102 120.819 121.223 -0.504 0.000 2.156 50 L HA -0.152 4.179 4.340 -0.015 0.000 0.208 50 L C 2.668 179.358 176.870 -0.300 0.000 1.095 50 L CA 1.650 56.199 54.840 -0.485 0.000 0.770 50 L CB -1.132 40.745 42.059 -0.304 0.000 0.914 50 L HN 0.386 nan 8.230 nan 0.000 0.439 51 T N -3.032 111.377 114.554 -0.242 0.000 2.896 51 T HA -0.060 4.281 4.350 -0.015 0.000 0.263 51 T C 1.779 176.118 174.700 -0.603 0.000 1.050 51 T CA 0.862 62.790 62.100 -0.288 0.000 1.140 51 T CB -0.310 68.475 68.868 -0.138 0.000 0.877 51 T HN 0.057 nan 8.240 nan 0.000 0.457 52 V N 1.673 121.331 119.914 -0.427 0.000 2.515 52 V HA -0.129 3.983 4.120 -0.015 0.000 0.250 52 V C 2.876 178.717 176.094 -0.421 0.000 1.058 52 V CA 2.001 64.076 62.300 -0.375 0.000 1.064 52 V CB -0.892 30.780 31.823 -0.251 0.000 0.675 52 V HN 0.600 nan 8.190 nan 0.000 0.461 53 Q N 0.791 120.266 119.800 -0.543 0.000 2.050 53 Q HA -0.272 4.060 4.340 -0.015 0.000 0.202 53 Q C 2.212 178.069 176.000 -0.238 0.000 0.980 53 Q CA 2.413 57.937 55.803 -0.466 0.000 0.840 53 Q CB -0.174 28.174 28.738 -0.650 0.000 0.898 53 Q HN 0.990 nan 8.270 nan 0.000 0.424 54 H N -1.374 117.579 119.070 -0.194 0.000 2.529 54 H HA 0.067 4.620 4.556 -0.006 0.000 0.277 54 H C 1.567 176.865 175.328 -0.049 0.000 0.999 54 H CA 1.146 57.132 56.048 -0.103 0.000 1.256 54 H CB -0.067 29.638 29.762 -0.095 0.000 1.402 54 H HN 0.329 nan 8.280 nan 0.000 0.566 55 Q N 0.480 120.056 119.800 -0.374 0.000 2.245 55 Q HA 0.040 4.371 4.340 -0.015 0.000 0.201 55 Q C 2.045 178.031 176.000 -0.023 0.000 0.955 55 Q CA 0.657 56.340 55.803 -0.200 0.000 0.870 55 Q CB 0.129 28.678 28.738 -0.314 0.000 0.945 55 Q HN 0.518 nan 8.270 nan 0.000 0.461 56 R N 0.359 120.816 120.500 -0.071 0.000 2.090 56 R HA -0.012 4.319 4.340 -0.015 0.000 0.228 56 R C 2.251 178.558 176.300 0.013 0.000 1.110 56 R CA 1.049 57.132 56.100 -0.029 0.000 0.973 56 R CB -0.219 30.045 30.300 -0.061 0.000 0.869 56 R HN 0.165 nan 8.270 nan 0.000 0.440 57 A N 0.421 123.255 122.820 0.022 0.000 1.898 57 A HA -0.211 4.100 4.320 -0.015 0.000 0.216 57 A C 1.942 179.563 177.584 0.062 0.000 1.181 57 A CA 1.049 53.105 52.037 0.033 0.000 0.620 57 A CB -0.696 18.328 19.000 0.040 0.000 0.819 57 A HN 0.421 nan 8.150 nan 0.000 0.442 58 Y N 0.767 121.056 120.300 -0.017 0.000 2.097 58 Y HA -0.270 4.271 4.550 -0.015 0.000 0.282 58 Y C 2.575 178.461 175.900 -0.024 0.000 1.152 58 Y CA 2.337 60.431 58.100 -0.011 0.000 1.136 58 Y CB -0.249 38.217 38.460 0.010 0.000 0.975 58 Y HN 0.246 nan 8.280 nan 0.000 0.498 59 R N -0.090 120.480 120.500 0.117 0.000 2.081 59 R HA -0.145 4.187 4.340 -0.015 0.000 0.235 59 R C 2.519 178.786 176.300 -0.056 0.000 1.131 59 R CA 1.103 57.212 56.100 0.015 0.000 0.960 59 R CB -0.766 29.569 30.300 0.059 0.000 0.856 59 R HN 0.461 nan 8.270 nan 0.000 0.436 60 A N 1.172 123.971 122.820 -0.035 0.000 1.858 60 A HA -0.211 4.100 4.320 -0.015 0.000 0.216 60 A C 2.407 179.947 177.584 -0.073 0.000 1.190 60 A CA 2.273 54.284 52.037 -0.043 0.000 0.617 60 A CB -1.152 17.832 19.000 -0.025 0.000 0.827 60 A HN 0.526 nan 8.150 nan 0.000 0.443 61 T N -1.578 112.917 114.554 -0.099 0.000 2.708 61 T HA -0.182 4.159 4.350 -0.015 0.000 0.266 61 T C 1.680 176.282 174.700 -0.162 0.000 1.037 61 T CA 1.562 63.586 62.100 -0.128 0.000 1.146 61 T CB -0.692 68.091 68.868 -0.142 0.000 0.865 61 T HN 0.439 nan 8.240 nan 0.000 0.435 62 N N 1.338 119.899 118.700 -0.231 0.000 2.244 62 N HA -0.011 4.720 4.740 -0.015 0.000 0.183 62 N C 2.223 177.654 175.510 -0.132 0.000 1.016 62 N CA 1.322 54.233 53.050 -0.231 0.000 0.866 62 N CB -0.452 37.806 38.487 -0.381 0.000 0.980 62 N HN 0.447 nan 8.380 nan 0.000 0.430 63 S N 1.081 116.718 115.700 -0.105 0.000 2.402 63 S HA -0.050 4.411 4.470 -0.015 0.000 0.229 63 S C 1.884 176.459 174.600 -0.043 0.000 1.021 63 S CA 0.406 58.571 58.200 -0.059 0.000 0.974 63 S CB -0.056 63.119 63.200 -0.042 0.000 0.800 63 S HN 0.206 nan 8.310 nan 0.000 0.484 64 L N 1.650 122.843 121.223 -0.050 0.000 2.049 64 L HA 0.192 4.523 4.340 -0.015 0.000 0.203 64 L C 1.785 178.646 176.870 -0.016 0.000 1.074 64 L CA 1.559 56.381 54.840 -0.031 0.000 0.749 64 L CB -0.557 41.480 42.059 -0.037 0.000 0.907 64 L HN 0.231 nan 8.230 nan 0.000 0.439 65 L N -0.417 120.785 121.223 -0.036 0.000 2.450 65 L HA -0.166 4.165 4.340 -0.015 0.000 0.224 65 L C 2.389 179.288 176.870 0.048 0.000 1.149 65 L CA 0.983 55.831 54.840 0.013 0.000 0.816 65 L CB -0.451 41.563 42.059 -0.075 0.000 0.932 65 L HN 0.383 nan 8.230 nan 0.000 0.449 66 I N -0.209 120.365 120.570 0.006 0.000 3.059 66 I HA -0.091 4.070 4.170 -0.015 0.000 0.270 66 I C 0.809 176.935 176.117 0.017 0.000 1.238 66 I CA 0.311 61.618 61.300 0.011 0.000 1.478 66 I CB 0.147 38.141 38.000 -0.010 0.000 1.097 66 I HN 0.109 nan 8.210 nan 0.000 0.455 67 K N 3.040 123.451 120.400 0.017 0.000 2.349 67 K HA 0.145 4.456 4.320 -0.015 0.000 0.288 67 K C -1.602 175.012 176.600 0.023 0.000 1.058 67 K CA -1.463 54.833 56.287 0.015 0.000 0.953 67 K CB 0.568 33.075 32.500 0.011 0.000 0.997 67 K HN 0.048 nan 8.250 nan 0.000 0.477 68 P HA -0.212 nan 4.420 nan 0.000 0.215 68 P C 0.812 178.115 177.300 0.005 0.000 1.157 68 P CA 1.432 64.536 63.100 0.007 0.000 0.874 68 P CB 0.197 31.896 31.700 -0.001 0.000 0.790 69 R N -0.340 120.164 120.500 0.006 0.000 2.091 69 R HA -0.073 4.258 4.340 -0.015 0.000 0.238 69 R C 2.420 178.728 176.300 0.012 0.000 1.136 69 R CA 1.325 57.427 56.100 0.005 0.000 0.959 69 R CB -1.054 29.249 30.300 0.004 0.000 0.856 69 R HN 0.124 nan 8.270 nan 0.000 0.437 70 V N 0.735 120.663 119.914 0.023 0.000 2.307 70 V HA -0.199 3.912 4.120 -0.015 0.000 0.245 70 V C 2.432 178.567 176.094 0.069 0.000 1.045 70 V CA 1.905 64.228 62.300 0.039 0.000 1.024 70 V CB -0.695 31.150 31.823 0.037 0.000 0.651 70 V HN 0.396 nan 8.190 nan 0.000 0.449 71 A N 0.204 123.074 122.820 0.083 0.000 1.877 71 A HA -0.115 4.196 4.320 -0.015 0.000 0.216 71 A C 2.439 180.013 177.584 -0.017 0.000 1.186 71 A CA 2.116 54.223 52.037 0.117 0.000 0.620 71 A CB -0.886 18.172 19.000 0.097 0.000 0.822 71 A HN 0.564 nan 8.150 nan 0.000 0.443 72 A N -0.198 122.603 122.820 -0.033 0.000 1.940 72 A HA 0.118 4.429 4.320 -0.015 0.000 0.219 72 A C 2.482 180.047 177.584 -0.030 0.000 1.176 72 A CA 2.228 54.233 52.037 -0.054 0.000 0.631 72 A CB -0.950 18.029 19.000 -0.036 0.000 0.814 72 A HN 1.056 nan 8.150 nan 0.000 0.446 73 A N -0.371 122.449 122.820 -0.000 0.000 1.898 73 A HA 0.041 4.352 4.320 -0.015 0.000 0.216 73 A C 2.085 179.684 177.584 0.025 0.000 1.181 73 A CA 1.355 53.398 52.037 0.011 0.000 0.620 73 A CB -0.547 18.463 19.000 0.017 0.000 0.819 73 A HN 0.462 nan 8.150 nan 0.000 0.442 74 L N -0.981 120.279 121.223 0.061 0.000 2.275 74 L HA -0.048 4.283 4.340 -0.015 0.000 0.215 74 L C 1.660 178.586 176.870 0.093 0.000 1.119 74 L CA 0.441 55.346 54.840 0.107 0.000 0.790 74 L CB -0.308 41.877 42.059 0.209 0.000 0.919 74 L HN 0.290 nan 8.230 nan 0.000 0.443 75 R N -0.863 119.639 120.500 0.004 0.000 2.527 75 R HA 0.274 4.605 4.340 -0.015 0.000 0.243 75 R C 1.127 177.407 176.300 -0.033 0.000 1.206 75 R CA 0.051 56.114 56.100 -0.062 0.000 1.134 75 R CB 0.082 30.257 30.300 -0.209 0.000 1.347 75 R HN -0.042 nan 8.270 nan 0.000 0.580 76 G N 0.774 109.549 108.800 -0.040 0.000 3.229 76 G HA2 -0.106 3.845 3.960 -0.015 0.000 0.214 76 G HA3 -0.106 3.845 3.960 -0.015 0.000 0.214 76 G C 0.092 174.975 174.900 -0.029 0.000 1.256 76 G CA 0.252 45.337 45.100 -0.025 0.000 1.042 76 G HN 0.589 nan 8.290 nan 0.000 0.497 77 E N -2.468 117.712 120.200 -0.034 0.000 3.169 77 E HA -0.128 4.213 4.350 -0.015 0.000 0.305 77 E C 0.348 176.921 176.600 -0.044 0.000 0.912 77 E CA 1.612 57.993 56.400 -0.031 0.000 1.029 77 E CB -1.437 28.251 29.700 -0.020 0.000 1.514 77 E HN 1.167 nan 8.360 nan 0.000 0.412 78 E N 0.000 120.160 120.200 -0.067 0.000 2.725 78 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 78 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 78 E CB 0.000 nan 29.700 nan 0.000 0.812 78 E HN 0.000 nan 8.360 nan 0.000 0.440