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 2dyj_1_A DATA FIRST_RESID 4 DATA SEQUENCE GKAHLEAQLK RALAEEIQAL EDPRLFLLTV EAVRLSKDGS VLSVYVEAFR DATA SEQUENCE EEEGALRALS RAERRLVAAL ARRVRMRRLP RLEFLPWRAS P 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 4 G C 0.000 174.947 174.900 0.078 0.000 0.946 4 G CA 0.000 45.137 45.100 0.062 0.000 0.502 5 K N -0.541 119.890 120.400 0.052 0.000 2.002 5 K HA 0.029 4.353 4.320 0.007 0.000 0.209 5 K C 2.708 179.334 176.600 0.044 0.000 1.048 5 K CA 2.187 58.498 56.287 0.040 0.000 0.930 5 K CB -0.435 32.082 32.500 0.028 0.000 0.714 5 K HN 0.550 nan 8.250 nan 0.000 0.438 6 A N 0.463 123.314 122.820 0.053 0.000 1.948 6 A HA -0.258 4.066 4.320 0.007 0.000 0.220 6 A C 1.970 179.595 177.584 0.068 0.000 1.177 6 A CA 2.170 54.239 52.037 0.053 0.000 0.636 6 A CB -0.953 18.080 19.000 0.055 0.000 0.815 6 A HN 0.634 nan 8.150 nan 0.000 0.449 7 H N -1.035 118.041 119.070 0.011 0.000 2.395 7 H HA 0.018 4.578 4.556 0.007 0.000 0.299 7 H C 1.702 177.036 175.328 0.011 0.000 1.070 7 H CA 1.522 57.576 56.048 0.010 0.000 1.356 7 H CB -0.180 29.587 29.762 0.008 0.000 1.401 7 H HN 0.320 nan 8.280 nan 0.000 0.524 8 L N 0.703 121.873 121.223 -0.088 0.000 2.093 8 L HA -0.048 4.295 4.340 0.007 0.000 0.208 8 L C 1.889 178.691 176.870 -0.115 0.000 1.085 8 L CA 1.666 56.428 54.840 -0.130 0.000 0.755 8 L CB -0.459 41.585 42.059 -0.025 0.000 0.904 8 L HN 0.341 nan 8.230 nan 0.000 0.435 9 E N -0.364 119.799 120.200 -0.061 0.000 2.110 9 E HA -0.192 4.162 4.350 0.007 0.000 0.193 9 E C 2.183 178.755 176.600 -0.047 0.000 0.988 9 E CA 1.046 57.426 56.400 -0.033 0.000 0.804 9 E CB -0.292 29.409 29.700 0.003 0.000 0.745 9 E HN 0.652 nan 8.360 nan 0.000 0.458 10 A N 1.355 124.129 122.820 -0.076 0.000 1.902 10 A HA -0.253 4.071 4.320 0.007 0.000 0.217 10 A C 2.070 179.595 177.584 -0.098 0.000 1.181 10 A CA 1.372 53.368 52.037 -0.069 0.000 0.623 10 A CB -0.403 18.562 19.000 -0.058 0.000 0.818 10 A HN 0.174 nan 8.150 nan 0.000 0.443 11 Q N -0.457 119.231 119.800 -0.186 0.000 2.084 11 Q HA -0.082 4.262 4.340 0.007 0.000 0.202 11 Q C 2.101 178.056 176.000 -0.073 0.000 0.978 11 Q CA 1.404 57.119 55.803 -0.147 0.000 0.844 11 Q CB -0.335 28.280 28.738 -0.206 0.000 0.898 11 Q HN 0.667 nan 8.270 nan 0.000 0.426 12 L N 0.777 121.960 121.223 -0.065 0.000 2.083 12 L HA -0.205 4.139 4.340 0.007 0.000 0.209 12 L C 2.582 179.447 176.870 -0.010 0.000 1.083 12 L CA 1.215 56.036 54.840 -0.032 0.000 0.752 12 L CB -0.391 41.650 42.059 -0.031 0.000 0.899 12 L HN 0.188 nan 8.230 nan 0.000 0.433 13 K N 0.538 120.934 120.400 -0.007 0.000 2.026 13 K HA -0.240 4.084 4.320 0.007 0.000 0.208 13 K C 2.364 178.974 176.600 0.016 0.000 1.048 13 K CA 1.494 57.791 56.287 0.017 0.000 0.929 13 K CB -0.061 32.453 32.500 0.024 0.000 0.713 13 K HN 0.087 nan 8.250 nan 0.000 0.439 14 R N 0.040 120.541 120.500 0.001 0.000 2.092 14 R HA -0.085 4.259 4.340 0.007 0.000 0.231 14 R C 2.115 178.419 176.300 0.007 0.000 1.119 14 R CA 1.297 57.400 56.100 0.004 0.000 0.970 14 R CB -0.264 30.034 30.300 -0.004 0.000 0.864 14 R HN 0.300 nan 8.270 nan 0.000 0.440 15 A N 0.918 123.740 122.820 0.003 0.000 1.873 15 A HA -0.142 4.182 4.320 0.007 0.000 0.215 15 A C 1.981 179.578 177.584 0.022 0.000 1.186 15 A CA 1.029 53.071 52.037 0.008 0.000 0.616 15 A CB -0.532 18.469 19.000 0.001 0.000 0.823 15 A HN 0.346 nan 8.150 nan 0.000 0.442 16 L N -0.379 120.862 121.223 0.030 0.000 2.093 16 L HA 0.024 4.368 4.340 0.007 0.000 0.208 16 L C 2.738 179.642 176.870 0.056 0.000 1.085 16 L CA 1.803 56.676 54.840 0.054 0.000 0.755 16 L CB -0.835 41.267 42.059 0.072 0.000 0.904 16 L HN 0.364 nan 8.230 nan 0.000 0.435 17 A N -0.946 121.901 122.820 0.045 0.000 1.940 17 A HA -0.231 4.093 4.320 0.007 0.000 0.219 17 A C 2.185 179.786 177.584 0.027 0.000 1.176 17 A CA 1.877 53.936 52.037 0.038 0.000 0.631 17 A CB -0.493 18.524 19.000 0.028 0.000 0.814 17 A HN 0.576 nan 8.150 nan 0.000 0.446 18 E N -0.639 119.574 120.200 0.023 0.000 2.107 18 E HA -0.133 4.221 4.350 0.007 0.000 0.191 18 E C 1.923 178.535 176.600 0.020 0.000 0.982 18 E CA 0.924 57.334 56.400 0.018 0.000 0.809 18 E CB -0.080 29.628 29.700 0.014 0.000 0.756 18 E HN 0.495 nan 8.360 nan 0.000 0.459 19 E N 0.659 120.875 120.200 0.026 0.000 2.150 19 E HA -0.118 4.236 4.350 0.007 0.000 0.193 19 E C 2.092 178.707 176.600 0.025 0.000 0.985 19 E CA 0.650 57.066 56.400 0.027 0.000 0.814 19 E CB -0.064 29.657 29.700 0.034 0.000 0.752 19 E HN 0.363 nan 8.360 nan 0.000 0.466 20 I N 0.880 121.468 120.570 0.029 0.000 2.252 20 I HA -0.228 3.946 4.170 0.007 0.000 0.245 20 I C 2.596 178.722 176.117 0.015 0.000 1.102 20 I CA 0.842 62.151 61.300 0.016 0.000 1.385 20 I CB -0.201 37.810 38.000 0.020 0.000 1.064 20 I HN 0.051 nan 8.210 nan 0.000 0.414 21 Q N 0.671 120.483 119.800 0.019 0.000 2.234 21 Q HA -0.185 4.159 4.340 0.007 0.000 0.206 21 Q C 2.246 178.260 176.000 0.023 0.000 0.980 21 Q CA 1.710 57.526 55.803 0.023 0.000 0.869 21 Q CB -0.058 28.691 28.738 0.018 0.000 0.912 21 Q HN 0.564 nan 8.270 nan 0.000 0.436 22 A N 0.014 122.845 122.820 0.018 0.000 2.119 22 A HA 0.060 4.384 4.320 0.007 0.000 0.216 22 A C 1.128 178.719 177.584 0.011 0.000 1.152 22 A CA 0.075 52.121 52.037 0.014 0.000 0.708 22 A CB -0.118 18.890 19.000 0.013 0.000 0.805 22 A HN 0.220 nan 8.150 nan 0.000 0.460 23 L N -0.112 121.117 121.223 0.010 0.000 2.452 23 L HA 0.159 4.503 4.340 0.007 0.000 0.267 23 L C 1.054 177.929 176.870 0.009 0.000 1.188 23 L CA -0.521 54.321 54.840 0.004 0.000 0.821 23 L CB 0.453 42.508 42.059 -0.007 0.000 1.102 23 L HN 0.204 nan 8.230 nan 0.000 0.470 24 E N -0.310 119.891 120.200 0.002 0.000 2.476 24 E HA 0.016 4.370 4.350 0.007 0.000 0.199 24 E C -0.197 176.404 176.600 0.002 0.000 1.021 24 E CA 0.010 56.411 56.400 0.001 0.000 0.907 24 E CB 0.043 29.738 29.700 -0.008 0.000 0.974 24 E HN 0.479 nan 8.360 nan 0.000 0.489 25 D N 2.809 123.211 120.400 0.003 0.000 2.520 25 D HA -0.062 4.582 4.640 0.007 0.000 0.243 25 D C -1.313 175.005 176.300 0.029 0.000 1.160 25 D CA -1.009 52.994 54.000 0.005 0.000 0.877 25 D CB 1.272 42.067 40.800 -0.008 0.000 1.150 25 D HN -0.045 nan 8.370 nan 0.000 0.494 26 P HA -0.122 nan 4.420 nan 0.000 0.222 26 P C 1.018 178.384 177.300 0.111 0.000 1.147 26 P CA 0.735 63.866 63.100 0.052 0.000 0.790 26 P CB 0.274 31.982 31.700 0.013 0.000 0.780 27 R N -0.420 120.124 120.500 0.073 0.000 2.237 27 R HA 0.061 4.405 4.340 0.007 0.000 0.219 27 R C 1.906 178.261 176.300 0.091 0.000 1.080 27 R CA 0.666 56.812 56.100 0.076 0.000 0.995 27 R CB -0.467 29.852 30.300 0.031 0.000 0.875 27 R HN 0.296 nan 8.270 nan 0.000 0.462 28 L N -0.045 121.233 121.223 0.092 0.000 2.667 28 L HA 0.179 4.523 4.340 0.007 0.000 0.232 28 L C 0.210 177.165 176.870 0.141 0.000 1.138 28 L CA -0.654 54.234 54.840 0.079 0.000 0.921 28 L CB -0.023 42.054 42.059 0.030 0.000 1.180 28 L HN 0.018 nan 8.230 nan 0.000 0.487 29 F N 2.077 122.043 119.950 0.027 0.000 2.578 29 F HA 0.110 4.640 4.527 0.004 0.000 0.381 29 F C 1.144 176.938 175.800 -0.010 0.000 1.069 29 F CA -0.358 57.643 58.000 0.002 0.000 1.231 29 F CB 0.219 39.224 39.000 0.008 0.000 1.086 29 F HN 0.002 nan 8.300 nan 0.000 0.564 30 L N 4.415 125.276 121.223 -0.603 0.000 4.884 30 L HA -0.294 4.050 4.340 0.007 0.000 0.430 30 L C 0.225 176.954 176.870 -0.235 0.000 1.087 30 L CA 0.282 54.750 54.840 -0.619 0.000 1.033 30 L CB -1.908 39.519 42.059 -1.054 0.000 2.030 30 L HN 0.636 nan 8.230 nan 0.000 0.762 31 L N 1.521 122.687 121.223 -0.094 0.000 2.426 31 L HA 0.427 4.771 4.340 0.007 0.000 0.271 31 L C 0.884 177.737 176.870 -0.027 0.000 1.169 31 L CA 0.738 55.567 54.840 -0.018 0.000 0.836 31 L CB 1.169 43.239 42.059 0.018 0.000 1.112 31 L HN 0.212 nan 8.230 nan 0.000 0.465 32 T N 1.586 116.134 114.554 -0.010 0.000 2.907 32 T HA 0.571 4.925 4.350 0.007 0.000 0.292 32 T C -0.584 174.139 174.700 0.039 0.000 1.043 32 T CA -0.848 61.248 62.100 -0.006 0.000 1.003 32 T CB 1.652 70.496 68.868 -0.041 0.000 1.084 32 T HN 0.310 nan 8.240 nan 0.000 0.483 33 V N 2.639 122.584 119.914 0.051 0.000 2.364 33 V HA 0.302 4.426 4.120 0.007 0.000 0.272 33 V C 1.457 177.605 176.094 0.090 0.000 1.036 33 V CA -0.304 62.052 62.300 0.094 0.000 0.880 33 V CB 0.894 32.772 31.823 0.091 0.000 0.991 33 V HN 1.127 nan 8.190 nan 0.000 0.460 34 E N 3.785 124.068 120.200 0.139 0.000 2.190 34 E HA 0.284 4.638 4.350 0.007 0.000 0.191 34 E C 0.533 177.216 176.600 0.138 0.000 0.978 34 E CA 0.994 57.468 56.400 0.124 0.000 0.839 34 E CB 0.653 30.459 29.700 0.176 0.000 0.787 34 E HN 0.839 nan 8.360 nan 0.000 0.473 35 A N -0.209 122.735 122.820 0.207 0.000 2.544 35 A HA 0.478 4.802 4.320 0.007 0.000 0.291 35 A C -1.276 176.488 177.584 0.300 0.000 1.055 35 A CA -0.233 51.923 52.037 0.200 0.000 0.651 35 A CB 1.223 20.307 19.000 0.140 0.000 1.296 35 A HN 0.230 nan 8.150 nan 0.000 0.431 36 V N -1.721 118.328 119.914 0.225 0.000 3.049 36 V HA 0.975 5.099 4.120 0.007 0.000 0.309 36 V C -0.673 175.530 176.094 0.182 0.000 1.148 36 V CA -0.778 61.634 62.300 0.186 0.000 0.990 36 V CB 1.953 33.813 31.823 0.061 0.000 1.039 36 V HN 1.377 nan 8.190 nan 0.000 0.430 37 R N 2.519 123.122 120.500 0.171 0.000 2.515 37 R HA 0.660 5.004 4.340 0.007 0.000 0.291 37 R C -2.160 174.172 176.300 0.054 0.000 1.046 37 R CA -0.709 55.469 56.100 0.130 0.000 0.914 37 R CB 2.009 32.434 30.300 0.208 0.000 1.191 37 R HN 0.866 nan 8.270 nan 0.000 0.435 38 L N 3.326 124.566 121.223 0.027 0.000 2.334 38 L HA 0.387 4.731 4.340 0.007 0.000 0.277 38 L C -0.052 176.822 176.870 0.006 0.000 1.075 38 L CA 0.280 55.121 54.840 0.001 0.000 0.804 38 L CB 1.723 43.780 42.059 -0.003 0.000 1.174 38 L HN 0.805 nan 8.230 nan 0.000 0.438 39 S N 2.909 118.605 115.700 -0.006 0.000 2.584 39 S HA 0.133 4.607 4.470 0.007 0.000 0.270 39 S C 1.083 175.683 174.600 0.001 0.000 1.346 39 S CA -0.268 57.930 58.200 -0.003 0.000 1.018 39 S CB 0.403 63.596 63.200 -0.012 0.000 0.899 39 S HN 0.674 nan 8.310 nan 0.000 0.542 40 K N 1.099 121.501 120.400 0.003 0.000 2.107 40 K HA -0.204 4.120 4.320 0.007 0.000 0.211 40 K C 1.244 177.845 176.600 0.002 0.000 1.049 40 K CA 2.013 58.302 56.287 0.004 0.000 0.927 40 K CB -0.453 32.050 32.500 0.004 0.000 0.714 40 K HN 0.876 nan 8.250 nan 0.000 0.452 41 D N -1.243 119.156 120.400 -0.001 0.000 2.340 41 D HA 0.058 4.702 4.640 0.007 0.000 0.217 41 D C 1.016 177.314 176.300 -0.004 0.000 1.081 41 D CA 0.623 54.622 54.000 -0.002 0.000 0.842 41 D CB 0.299 41.098 40.800 -0.003 0.000 0.934 41 D HN 0.312 nan 8.370 nan 0.000 0.511 42 G N 0.271 109.068 108.800 -0.006 0.000 2.168 42 G HA2 -0.371 3.593 3.960 0.007 0.000 0.263 42 G HA3 -0.371 3.593 3.960 0.007 0.000 0.263 42 G C 1.223 176.113 174.900 -0.016 0.000 0.977 42 G CA 0.609 45.703 45.100 -0.010 0.000 0.659 42 G HN 0.359 nan 8.290 nan 0.000 0.533 43 S N -1.437 114.253 115.700 -0.017 0.000 2.402 43 S HA 0.258 4.732 4.470 0.007 0.000 0.229 43 S C 0.957 175.536 174.600 -0.035 0.000 1.021 43 S CA 1.315 59.502 58.200 -0.022 0.000 0.974 43 S CB 0.331 63.520 63.200 -0.019 0.000 0.800 43 S HN 0.706 nan 8.310 nan 0.000 0.484 44 V N 1.489 121.378 119.914 -0.042 0.000 2.841 44 V HA 0.519 4.643 4.120 0.007 0.000 0.310 44 V C -1.119 174.928 176.094 -0.079 0.000 1.090 44 V CA -0.878 61.381 62.300 -0.068 0.000 0.930 44 V CB 2.013 33.794 31.823 -0.070 0.000 1.014 44 V HN 0.191 nan 8.190 nan 0.000 0.425 45 L N 3.421 124.573 121.223 -0.120 0.000 2.305 45 L HA 0.654 4.998 4.340 0.007 0.000 0.284 45 L C 0.130 176.868 176.870 -0.221 0.000 1.013 45 L CA 0.501 55.263 54.840 -0.130 0.000 0.819 45 L CB 1.839 43.826 42.059 -0.121 0.000 1.227 45 L HN 0.672 nan 8.230 nan 0.000 0.417 46 S N 3.793 119.374 115.700 -0.197 0.000 2.489 46 S HA 0.595 5.069 4.470 0.007 0.000 0.277 46 S C -0.520 173.805 174.600 -0.459 0.000 1.230 46 S CA -0.529 57.451 58.200 -0.367 0.000 1.053 46 S CB 1.169 64.197 63.200 -0.286 0.000 0.955 46 S HN 0.416 nan 8.310 nan 0.000 0.488 47 V N 4.783 124.352 119.914 -0.575 0.000 2.378 47 V HA 0.338 4.462 4.120 0.007 0.000 0.288 47 V C -1.284 174.606 176.094 -0.339 0.000 1.016 47 V CA -0.750 61.354 62.300 -0.327 0.000 0.840 47 V CB 0.460 32.166 31.823 -0.194 0.000 0.994 47 V HN 0.790 nan 8.190 nan 0.000 0.431 48 Y N 4.285 124.644 120.300 0.098 0.000 2.341 48 Y HA 0.620 5.176 4.550 0.009 0.000 0.340 48 Y C 0.334 176.341 175.900 0.180 0.000 0.997 48 Y CA -0.786 57.398 58.100 0.139 0.000 1.149 48 Y CB 1.695 40.231 38.460 0.126 0.000 1.171 48 Y HN 0.550 nan 8.280 nan 0.000 0.494 49 V N 0.137 120.235 119.914 0.305 0.000 2.864 49 V HA 0.605 4.729 4.120 0.007 0.000 0.314 49 V C -0.706 175.561 176.094 0.289 0.000 1.073 49 V CA -1.199 61.250 62.300 0.249 0.000 0.956 49 V CB 2.146 34.078 31.823 0.182 0.000 1.023 49 V HN 0.776 nan 8.190 nan 0.000 0.435 50 E N 2.238 122.545 120.200 0.177 0.000 2.114 50 E HA 0.687 5.041 4.350 0.007 0.000 0.266 50 E C -0.257 176.401 176.600 0.098 0.000 0.896 50 E CA -0.630 55.844 56.400 0.123 0.000 0.750 50 E CB 1.457 31.075 29.700 -0.136 0.000 1.121 50 E HN 1.193 nan 8.360 nan 0.000 0.413 51 A N 4.085 126.990 122.820 0.142 0.000 2.304 51 A HA 0.249 4.573 4.320 0.007 0.000 0.301 51 A C 0.162 177.828 177.584 0.136 0.000 1.132 51 A CA -0.595 51.513 52.037 0.118 0.000 0.819 51 A CB 0.395 19.457 19.000 0.103 0.000 1.094 51 A HN 0.851 nan 8.150 nan 0.000 0.492 52 F N 1.672 121.602 119.950 -0.034 0.000 2.098 52 F HA 0.104 4.635 4.527 0.006 0.000 0.294 52 F C 1.000 176.797 175.800 -0.005 0.000 1.107 52 F CA 1.517 59.485 58.000 -0.054 0.000 1.234 52 F CB 0.110 39.041 39.000 -0.115 0.000 1.002 52 F HN 0.466 nan 8.300 nan 0.000 0.472 53 R N 0.231 120.644 120.500 -0.145 0.000 2.855 53 R HA 0.199 4.543 4.340 0.007 0.000 0.266 53 R C -0.726 175.546 176.300 -0.046 0.000 1.034 53 R CA -0.897 55.073 56.100 -0.217 0.000 0.944 53 R CB 0.792 30.930 30.300 -0.270 0.000 1.219 53 R HN 0.022 nan 8.270 nan 0.000 0.474 54 E N 1.704 121.877 120.200 -0.044 0.000 2.216 54 E HA -0.260 4.093 4.350 0.007 0.000 0.162 54 E C 0.627 177.237 176.600 0.017 0.000 1.642 54 E CA 1.137 57.533 56.400 -0.007 0.000 0.599 54 E CB -0.718 28.983 29.700 0.002 0.000 1.045 54 E HN 0.676 nan 8.360 nan 0.000 0.308 55 E N 2.218 122.434 120.200 0.026 0.000 2.085 55 E HA -0.297 4.057 4.350 0.007 0.000 0.194 55 E C 1.270 177.893 176.600 0.038 0.000 0.994 55 E CA 1.628 58.058 56.400 0.050 0.000 0.801 55 E CB 0.037 29.778 29.700 0.068 0.000 0.743 55 E HN 0.747 nan 8.360 nan 0.000 0.453 56 E N -0.314 119.901 120.200 0.026 0.000 2.058 56 E HA -0.170 4.184 4.350 0.007 0.000 0.194 56 E C 2.091 178.699 176.600 0.013 0.000 0.997 56 E CA 0.990 57.401 56.400 0.020 0.000 0.801 56 E CB -0.304 29.403 29.700 0.013 0.000 0.746 56 E HN 0.478 nan 8.360 nan 0.000 0.450 57 G N 0.917 109.724 108.800 0.012 0.000 2.422 57 G HA2 -0.233 3.731 3.960 0.007 0.000 0.218 57 G HA3 -0.233 3.731 3.960 0.007 0.000 0.218 57 G C 1.650 176.549 174.900 -0.002 0.000 1.146 57 G CA 0.821 45.925 45.100 0.007 0.000 0.769 57 G HN 0.343 nan 8.290 nan 0.000 0.547 58 A N 0.658 123.482 122.820 0.006 0.000 1.898 58 A HA 0.137 4.461 4.320 0.007 0.000 0.216 58 A C 2.405 179.953 177.584 -0.059 0.000 1.181 58 A CA 1.121 53.152 52.037 -0.011 0.000 0.620 58 A CB -0.385 18.627 19.000 0.021 0.000 0.819 58 A HN 0.340 nan 8.150 nan 0.000 0.442 59 L N -1.148 120.060 121.223 -0.025 0.000 2.131 59 L HA -0.164 4.180 4.340 0.007 0.000 0.210 59 L C 2.837 179.672 176.870 -0.058 0.000 1.092 59 L CA 1.224 56.047 54.840 -0.028 0.000 0.759 59 L CB -0.467 41.618 42.059 0.043 0.000 0.903 59 L HN 0.358 nan 8.230 nan 0.000 0.435 60 R N -0.162 120.316 120.500 -0.036 0.000 2.090 60 R HA -0.063 4.281 4.340 0.007 0.000 0.228 60 R C 2.461 178.720 176.300 -0.068 0.000 1.110 60 R CA 1.137 57.218 56.100 -0.031 0.000 0.973 60 R CB -0.332 29.961 30.300 -0.012 0.000 0.869 60 R HN 0.330 nan 8.270 nan 0.000 0.440 61 A N 1.227 123.993 122.820 -0.089 0.000 1.902 61 A HA -0.129 4.195 4.320 0.007 0.000 0.217 61 A C 2.146 179.611 177.584 -0.197 0.000 1.181 61 A CA 1.138 53.111 52.037 -0.105 0.000 0.623 61 A CB -0.461 18.492 19.000 -0.078 0.000 0.818 61 A HN 0.159 nan 8.150 nan 0.000 0.443 62 L N -0.723 120.280 121.223 -0.367 0.000 2.027 62 L HA -0.138 4.206 4.340 0.007 0.000 0.206 62 L C 2.876 179.381 176.870 -0.610 0.000 1.074 62 L CA 1.420 55.795 54.840 -0.775 0.000 0.745 62 L CB -0.494 40.623 42.059 -1.571 0.000 0.898 62 L HN 0.303 nan 8.230 nan 0.000 0.433 63 S N -0.499 115.023 115.700 -0.297 0.000 2.370 63 S HA -0.242 4.232 4.470 0.007 0.000 0.226 63 S C 2.066 176.691 174.600 0.041 0.000 1.033 63 S CA 1.427 59.673 58.200 0.077 0.000 1.011 63 S CB -0.328 62.934 63.200 0.103 0.000 0.852 63 S HN 0.328 nan 8.310 nan 0.000 0.457 64 R N 1.040 121.525 120.500 -0.025 0.000 2.115 64 R HA 0.031 4.375 4.340 0.007 0.000 0.230 64 R C 1.783 178.080 176.300 -0.004 0.000 1.111 64 R CA 1.156 57.251 56.100 -0.008 0.000 0.976 64 R CB -0.260 30.028 30.300 -0.021 0.000 0.870 64 R HN 0.360 nan 8.270 nan 0.000 0.445 65 A N 0.564 123.363 122.820 -0.035 0.000 2.278 65 A HA 0.010 4.334 4.320 0.007 0.000 0.212 65 A C 1.641 179.252 177.584 0.046 0.000 1.213 65 A CA -0.015 52.013 52.037 -0.015 0.000 0.840 65 A CB -0.145 18.819 19.000 -0.060 0.000 0.866 65 A HN 0.369 nan 8.150 nan 0.000 0.489 66 E N 1.225 121.490 120.200 0.109 0.000 2.097 66 E HA -0.228 4.126 4.350 0.007 0.000 0.196 66 E C 1.952 178.619 176.600 0.111 0.000 1.000 66 E CA 1.268 57.788 56.400 0.199 0.000 0.804 66 E CB -0.152 29.688 29.700 0.233 0.000 0.740 66 E HN 0.672 nan 8.360 nan 0.000 0.454 67 R N -0.224 120.318 120.500 0.069 0.000 2.075 67 R HA -0.065 4.279 4.340 0.007 0.000 0.232 67 R C 2.603 178.927 176.300 0.040 0.000 1.126 67 R CA 1.343 57.471 56.100 0.046 0.000 0.963 67 R CB -0.220 30.099 30.300 0.032 0.000 0.858 67 R HN 0.120 nan 8.270 nan 0.000 0.435 68 R N 0.471 120.993 120.500 0.037 0.000 2.115 68 R HA -0.038 4.306 4.340 0.007 0.000 0.230 68 R C 2.272 178.595 176.300 0.038 0.000 1.111 68 R CA 0.962 57.080 56.100 0.030 0.000 0.976 68 R CB -0.282 30.030 30.300 0.020 0.000 0.870 68 R HN 0.182 nan 8.270 nan 0.000 0.445 69 L N 0.004 121.262 121.223 0.059 0.000 2.109 69 L HA -0.107 4.236 4.340 0.007 0.000 0.207 69 L C 2.211 179.119 176.870 0.063 0.000 1.086 69 L CA 0.740 55.625 54.840 0.075 0.000 0.760 69 L CB -0.245 41.896 42.059 0.136 0.000 0.910 69 L HN 0.026 nan 8.230 nan 0.000 0.437 70 V N 0.011 119.960 119.914 0.058 0.000 2.427 70 V HA -0.241 3.882 4.120 0.007 0.000 0.248 70 V C 2.720 178.829 176.094 0.024 0.000 1.051 70 V CA 1.632 63.952 62.300 0.034 0.000 1.048 70 V CB -0.701 31.137 31.823 0.025 0.000 0.666 70 V HN 0.460 nan 8.190 nan 0.000 0.456 71 A N 0.111 122.946 122.820 0.025 0.000 1.902 71 A HA -0.132 4.192 4.320 0.007 0.000 0.217 71 A C 2.420 180.015 177.584 0.018 0.000 1.181 71 A CA 2.077 54.125 52.037 0.019 0.000 0.623 71 A CB -0.707 18.304 19.000 0.018 0.000 0.818 71 A HN 0.561 nan 8.150 nan 0.000 0.443 72 A N -0.375 122.459 122.820 0.022 0.000 1.930 72 A HA 0.012 4.336 4.320 0.007 0.000 0.217 72 A C 2.154 179.749 177.584 0.018 0.000 1.175 72 A CA 1.401 53.450 52.037 0.020 0.000 0.627 72 A CB -0.525 18.490 19.000 0.025 0.000 0.815 72 A HN 0.469 nan 8.150 nan 0.000 0.443 73 L N -0.872 120.363 121.223 0.020 0.000 2.093 73 L HA -0.145 4.198 4.340 0.007 0.000 0.208 73 L C 3.023 179.898 176.870 0.009 0.000 1.085 73 L CA 0.924 55.773 54.840 0.014 0.000 0.755 73 L CB -0.536 41.530 42.059 0.013 0.000 0.904 73 L HN 0.431 nan 8.230 nan 0.000 0.435 74 A N 0.033 122.858 122.820 0.010 0.000 2.070 74 A HA -0.179 4.145 4.320 0.007 0.000 0.220 74 A C 2.293 179.882 177.584 0.008 0.000 1.159 74 A CA 1.262 53.303 52.037 0.007 0.000 0.656 74 A CB -0.440 18.564 19.000 0.008 0.000 0.800 74 A HN 0.352 nan 8.150 nan 0.000 0.453 75 R N -0.901 119.605 120.500 0.009 0.000 2.275 75 R HA 0.006 4.350 4.340 0.007 0.000 0.199 75 R C 1.610 177.914 176.300 0.008 0.000 0.989 75 R CA 1.170 57.276 56.100 0.008 0.000 1.016 75 R CB 0.032 30.337 30.300 0.009 0.000 0.918 75 R HN 0.758 nan 8.270 nan 0.000 0.473 76 R N -1.483 119.021 120.500 0.008 0.000 2.544 76 R HA 0.235 4.579 4.340 0.007 0.000 0.303 76 R C -0.306 175.997 176.300 0.005 0.000 0.939 76 R CA -0.140 55.964 56.100 0.007 0.000 1.102 76 R CB 0.718 31.022 30.300 0.007 0.000 1.440 76 R HN -0.156 nan 8.270 nan 0.000 0.532 77 V N 2.039 121.955 119.914 0.003 0.000 2.555 77 V HA 0.400 4.523 4.120 0.007 0.000 0.302 77 V C -0.651 175.446 176.094 0.005 0.000 1.038 77 V CA -1.020 61.281 62.300 0.001 0.000 0.887 77 V CB 1.975 33.794 31.823 -0.006 0.000 0.991 77 V HN 0.071 nan 8.190 nan 0.000 0.434 78 R N 4.606 125.111 120.500 0.008 0.000 2.235 78 R HA 0.672 5.016 4.340 0.007 0.000 0.338 78 R C -0.838 175.468 176.300 0.010 0.000 1.087 78 R CA 0.253 56.360 56.100 0.011 0.000 0.948 78 R CB -0.045 30.265 30.300 0.016 0.000 1.099 78 R HN 0.745 nan 8.270 nan 0.000 0.483 79 M N 3.662 123.266 119.600 0.006 0.000 2.322 79 M HA 0.269 4.753 4.480 0.007 0.000 0.285 79 M C 0.450 176.752 176.300 0.004 0.000 1.119 79 M CA -0.926 54.377 55.300 0.005 0.000 0.953 79 M CB 2.286 34.887 32.600 0.001 0.000 1.701 79 M HN 0.322 nan 8.290 nan 0.000 0.479 80 R N 0.852 121.355 120.500 0.004 0.000 2.083 80 R HA 0.067 4.411 4.340 0.007 0.000 0.237 80 R C 0.554 176.855 176.300 0.002 0.000 1.137 80 R CA 1.529 57.631 56.100 0.003 0.000 0.951 80 R CB 0.013 30.315 30.300 0.003 0.000 0.851 80 R HN 0.468 nan 8.270 nan 0.000 0.434 81 R N 0.585 121.086 120.500 0.000 0.000 2.451 81 R HA 0.228 4.572 4.340 0.007 0.000 0.307 81 R C -1.064 175.233 176.300 -0.004 0.000 0.965 81 R CA -0.568 55.531 56.100 -0.002 0.000 0.865 81 R CB 0.692 30.991 30.300 -0.003 0.000 1.174 81 R HN -0.037 nan 8.270 nan 0.000 0.455 82 L N 5.545 126.766 121.223 -0.005 0.000 2.439 82 L HA 0.331 4.675 4.340 0.007 0.000 0.269 82 L C -1.659 175.201 176.870 -0.016 0.000 1.179 82 L CA -1.394 53.440 54.840 -0.009 0.000 0.828 82 L CB 0.424 42.480 42.059 -0.006 0.000 1.106 82 L HN 0.598 nan 8.230 nan 0.000 0.467 83 P HA 0.210 nan 4.420 nan 0.000 0.274 83 P C -0.506 176.766 177.300 -0.047 0.000 1.237 83 P CA -0.671 62.406 63.100 -0.037 0.000 0.793 83 P CB 0.820 32.492 31.700 -0.046 0.000 0.977 84 R N 0.810 121.276 120.500 -0.057 0.000 2.528 84 R HA 0.527 4.871 4.340 0.007 0.000 0.271 84 R C 0.056 176.278 176.300 -0.129 0.000 1.056 84 R CA -0.908 55.153 56.100 -0.066 0.000 1.117 84 R CB -0.165 30.105 30.300 -0.049 0.000 1.085 84 R HN 0.505 nan 8.270 nan 0.000 0.530 85 L N 0.653 121.768 121.223 -0.181 0.000 2.317 85 L HA 0.462 4.806 4.340 0.007 0.000 0.281 85 L C 0.430 176.973 176.870 -0.544 0.000 1.024 85 L CA -0.510 54.079 54.840 -0.419 0.000 0.810 85 L CB 1.368 43.096 42.059 -0.552 0.000 1.240 85 L HN 0.469 nan 8.230 nan 0.000 0.427 86 E N 2.570 122.394 120.200 -0.626 0.000 2.176 86 E HA 0.447 4.801 4.350 0.007 0.000 0.267 86 E C -1.692 174.520 176.600 -0.646 0.000 0.893 86 E CA -0.666 55.456 56.400 -0.463 0.000 0.761 86 E CB 1.289 30.830 29.700 -0.265 0.000 1.133 86 E HN 0.336 nan 8.360 nan 0.000 0.409 87 F N 4.562 124.448 119.950 -0.105 0.000 2.415 87 F HA 0.446 4.973 4.527 -0.001 0.000 0.348 87 F C -0.068 175.664 175.800 -0.113 0.000 1.119 87 F CA -0.496 57.435 58.000 -0.114 0.000 1.069 87 F CB 0.930 39.896 39.000 -0.055 0.000 1.124 87 F HN 0.276 nan 8.300 nan 0.000 0.472 88 L N 4.532 125.748 121.223 -0.012 0.000 2.350 88 L HA 0.602 4.946 4.340 0.007 0.000 0.260 88 L C -2.432 174.512 176.870 0.123 0.000 1.015 88 L CA -2.381 52.464 54.840 0.008 0.000 0.821 88 L CB 2.669 44.670 42.059 -0.096 0.000 1.370 88 L HN 0.316 nan 8.230 nan 0.000 0.416 89 P HA -0.053 nan 4.420 nan 0.000 0.272 89 P C 0.371 177.799 177.300 0.213 0.000 1.223 89 P CA -0.306 62.883 63.100 0.147 0.000 0.784 89 P CB 0.554 32.273 31.700 0.031 0.000 0.923 90 W N 6.072 127.465 121.300 0.155 0.000 2.364 90 W HA -0.187 4.476 4.660 0.006 0.000 0.281 90 W C 1.410 177.977 176.519 0.080 0.000 1.219 90 W CA 1.004 58.436 57.345 0.146 0.000 1.220 90 W CB -1.257 28.256 29.460 0.090 0.000 1.127 90 W HN 0.407 nan 8.180 nan 0.000 0.556 91 R N 1.462 121.423 120.500 -0.898 0.000 2.193 91 R HA 0.077 4.421 4.340 0.007 0.000 0.229 91 R C 2.092 178.169 176.300 -0.373 0.000 1.110 91 R CA 1.643 57.182 56.100 -0.935 0.000 0.988 91 R CB -1.122 28.649 30.300 -0.882 0.000 0.871 91 R HN 0.070 nan 8.270 nan 0.000 0.458 92 A N 1.640 124.368 122.820 -0.152 0.000 2.238 92 A HA 0.068 4.392 4.320 0.007 0.000 0.208 92 A C 0.828 178.286 177.584 -0.211 0.000 1.177 92 A CA 0.212 52.227 52.037 -0.037 0.000 0.804 92 A CB -0.134 18.959 19.000 0.155 0.000 0.823 92 A HN 0.506 nan 8.150 nan 0.000 0.482 93 S N 1.881 117.282 115.700 -0.498 0.000 2.549 93 S HA 0.370 4.844 4.470 0.007 0.000 0.286 93 S C -1.510 172.783 174.600 -0.512 0.000 1.314 93 S CA -1.019 56.523 58.200 -1.097 0.000 1.062 93 S CB 0.065 62.810 63.200 -0.758 0.000 0.865 93 S HN 0.405 nan 8.310 nan 0.000 0.498 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 62.982 63.100 -0.196 0.000 0.800 94 P CB 0.000 31.625 31.700 -0.125 0.000 0.726