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 2v18_1_H DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.877 174.900 -0.038 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 K N 0.492 120.866 120.400 -0.043 0.000 2.237 3 K HA 0.629 4.948 4.320 -0.001 0.000 0.270 3 K C -0.991 175.529 176.600 -0.135 0.000 1.015 3 K CA -0.217 55.987 56.287 -0.137 0.000 0.949 3 K CB 2.467 34.861 32.500 -0.177 0.000 0.976 3 K HN 0.124 nan 8.250 nan 0.000 0.472 4 V N 2.998 122.765 119.914 -0.245 0.000 2.588 4 V HA 0.303 4.423 4.120 -0.001 0.000 0.304 4 V C -1.235 174.669 176.094 -0.318 0.000 1.042 4 V CA -0.976 61.232 62.300 -0.153 0.000 0.877 4 V CB 0.890 32.665 31.823 -0.080 0.000 0.996 4 V HN 0.575 nan 8.190 nan 0.000 0.425 5 Y N 2.296 122.585 120.300 -0.019 0.000 2.457 5 Y HA 0.644 5.194 4.550 -0.001 0.000 0.333 5 Y C 0.226 175.999 175.900 -0.211 0.000 1.119 5 Y CA -0.819 57.237 58.100 -0.074 0.000 1.143 5 Y CB 1.591 40.135 38.460 0.138 0.000 1.230 5 Y HN 0.478 nan 8.280 nan 0.000 0.469 6 K N 1.888 122.048 120.400 -0.401 0.000 2.259 6 K HA 0.496 4.816 4.320 -0.001 0.000 0.252 6 K C -1.393 174.909 176.600 -0.496 0.000 0.936 6 K CA -0.826 55.171 56.287 -0.483 0.000 0.810 6 K CB 1.082 33.198 32.500 -0.641 0.000 1.143 6 K HN 0.640 nan 8.250 nan 0.000 0.427 7 K N 2.106 122.386 120.400 -0.200 0.000 2.182 7 K HA 0.448 4.768 4.320 -0.001 0.000 0.262 7 K C -1.314 175.285 176.600 -0.002 0.000 0.957 7 K CA -0.859 55.356 56.287 -0.120 0.000 0.842 7 K CB 2.194 34.661 32.500 -0.055 0.000 1.099 7 K HN 0.200 nan 8.250 nan 0.000 0.438 8 V N 2.319 122.270 119.914 0.062 0.000 2.656 8 V HA 0.191 4.310 4.120 -0.001 0.000 0.307 8 V C -0.786 175.334 176.094 0.043 0.000 1.051 8 V CA -0.761 61.594 62.300 0.092 0.000 0.893 8 V CB 1.864 33.794 31.823 0.177 0.000 0.999 8 V HN 0.752 nan 8.190 nan 0.000 0.426 9 E N 4.955 125.175 120.200 0.033 0.000 2.081 9 E HA 0.573 4.922 4.350 -0.001 0.000 0.281 9 E C -1.372 175.237 176.600 0.015 0.000 0.986 9 E CA -0.328 56.086 56.400 0.023 0.000 0.796 9 E CB 0.825 30.540 29.700 0.025 0.000 1.085 9 E HN 0.535 nan 8.360 nan 0.000 0.398 10 L N 3.249 124.476 121.223 0.006 0.000 2.319 10 L HA 0.581 4.920 4.340 -0.001 0.000 0.267 10 L C -0.750 176.117 176.870 -0.004 0.000 1.011 10 L CA -1.330 53.507 54.840 -0.006 0.000 0.818 10 L CB 2.094 44.138 42.059 -0.024 0.000 1.316 10 L HN 0.282 nan 8.230 nan 0.000 0.432 11 V N 0.853 120.763 119.914 -0.007 0.000 2.349 11 V HA 0.448 4.567 4.120 -0.001 0.000 0.284 11 V C 0.442 176.530 176.094 -0.011 0.000 1.014 11 V CA -0.579 61.719 62.300 -0.003 0.000 0.826 11 V CB 1.222 33.047 31.823 0.005 0.000 1.009 11 V HN 0.862 nan 8.190 nan 0.000 0.431 12 G N 2.964 111.753 108.800 -0.019 0.000 2.390 12 G HA2 0.572 4.531 3.960 -0.001 0.000 0.270 12 G HA3 0.572 4.531 3.960 -0.001 0.000 0.270 12 G C 0.090 174.990 174.900 -0.001 0.000 1.211 12 G CA 0.010 45.094 45.100 -0.026 0.000 0.842 12 G HN 0.744 nan 8.290 nan 0.000 0.519 13 T N -1.450 113.106 114.554 0.005 0.000 2.908 13 T HA 0.761 5.111 4.350 -0.001 0.000 0.290 13 T C -0.414 174.307 174.700 0.035 0.000 1.034 13 T CA -0.816 61.302 62.100 0.029 0.000 1.010 13 T CB 2.139 71.019 68.868 0.020 0.000 1.068 13 T HN 0.943 nan 8.240 nan 0.000 0.481 14 S N 0.286 116.032 115.700 0.077 0.000 2.543 14 S HA 0.318 4.788 4.470 -0.001 0.000 0.274 14 S C 0.032 174.722 174.600 0.150 0.000 1.149 14 S CA -0.667 57.582 58.200 0.082 0.000 0.866 14 S CB 1.730 64.964 63.200 0.057 0.000 1.111 14 S HN 0.822 nan 8.310 nan 0.000 0.457 15 E N 1.341 121.606 120.200 0.108 0.000 2.442 15 E HA 0.009 4.359 4.350 -0.001 0.000 0.195 15 E C 0.779 177.489 176.600 0.183 0.000 1.030 15 E CA 0.287 56.758 56.400 0.119 0.000 0.869 15 E CB 0.234 29.965 29.700 0.052 0.000 0.857 15 E HN 0.530 nan 8.360 nan 0.000 0.505 16 E N 0.375 120.659 120.200 0.139 0.000 2.075 16 E HA 0.109 4.458 4.350 -0.001 0.000 0.190 16 E C 1.133 177.759 176.600 0.043 0.000 0.969 16 E CA 0.685 57.137 56.400 0.087 0.000 0.815 16 E CB 0.356 30.071 29.700 0.026 0.000 0.776 16 E HN 0.180 nan 8.360 nan 0.000 0.457 17 G N -0.828 107.928 108.800 -0.074 0.000 2.342 17 G HA2 0.283 4.243 3.960 -0.001 0.000 0.297 17 G HA3 0.283 4.243 3.960 -0.001 0.000 0.297 17 G C 0.098 174.698 174.900 -0.501 0.000 1.313 17 G CA -0.616 44.193 45.100 -0.485 0.000 0.830 17 G HN 0.024 nan 8.290 nan 0.000 0.506 18 L N -0.326 120.547 121.223 -0.584 0.000 2.027 18 L HA 0.002 4.341 4.340 -0.001 0.000 0.206 18 L C 2.819 179.597 176.870 -0.153 0.000 1.074 18 L CA 1.591 56.248 54.840 -0.305 0.000 0.745 18 L CB -0.292 41.630 42.059 -0.228 0.000 0.898 18 L HN 0.661 nan 8.230 nan 0.000 0.433 19 E N 0.288 120.406 120.200 -0.137 0.000 2.085 19 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 19 E C 2.251 178.797 176.600 -0.090 0.000 0.994 19 E CA 1.455 57.801 56.400 -0.090 0.000 0.801 19 E CB -0.276 29.384 29.700 -0.067 0.000 0.743 19 E HN 0.459 nan 8.360 nan 0.000 0.453 20 A N 0.749 123.515 122.820 -0.089 0.000 1.972 20 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 20 A C 2.318 179.869 177.584 -0.056 0.000 1.169 20 A CA 1.706 53.705 52.037 -0.063 0.000 0.635 20 A CB -0.693 18.281 19.000 -0.045 0.000 0.810 20 A HN 0.296 nan 8.150 nan 0.000 0.446 21 A N -0.012 122.777 122.820 -0.053 0.000 1.898 21 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 21 A C 2.099 179.642 177.584 -0.069 0.000 1.181 21 A CA 1.426 53.446 52.037 -0.029 0.000 0.620 21 A CB -0.558 18.451 19.000 0.014 0.000 0.819 21 A HN 0.477 nan 8.150 nan 0.000 0.442 22 I N -0.450 120.056 120.570 -0.106 0.000 2.226 22 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 22 I C 2.700 178.686 176.117 -0.217 0.000 1.100 22 I CA 1.200 62.384 61.300 -0.194 0.000 1.374 22 I CB -0.325 37.522 38.000 -0.254 0.000 1.057 22 I HN 0.346 nan 8.210 nan 0.000 0.413 23 Q N 0.540 120.243 119.800 -0.161 0.000 2.124 23 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 23 Q C 2.466 178.404 176.000 -0.104 0.000 0.977 23 Q CA 1.704 57.428 55.803 -0.132 0.000 0.850 23 Q CB -0.356 28.328 28.738 -0.090 0.000 0.901 23 Q HN 0.586 nan 8.270 nan 0.000 0.429 24 A N 1.245 124.015 122.820 -0.084 0.000 1.877 24 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 24 A C 2.363 179.903 177.584 -0.073 0.000 1.186 24 A CA 1.984 53.983 52.037 -0.063 0.000 0.620 24 A CB -0.723 18.252 19.000 -0.043 0.000 0.822 24 A HN 0.378 nan 8.150 nan 0.000 0.443 25 A N -0.304 122.462 122.820 -0.089 0.000 1.877 25 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 25 A C 2.172 179.690 177.584 -0.109 0.000 1.186 25 A CA 1.567 53.548 52.037 -0.093 0.000 0.620 25 A CB -0.621 18.318 19.000 -0.100 0.000 0.822 25 A HN 0.480 nan 8.150 nan 0.000 0.443 26 L N -0.991 120.147 121.223 -0.142 0.000 2.156 26 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 26 L C 3.035 179.845 176.870 -0.099 0.000 1.095 26 L CA 0.848 55.606 54.840 -0.136 0.000 0.770 26 L CB -0.564 41.388 42.059 -0.179 0.000 0.914 26 L HN 0.443 nan 8.230 nan 0.000 0.439 27 A N 0.305 123.072 122.820 -0.088 0.000 1.930 27 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 27 A C 2.368 179.911 177.584 -0.069 0.000 1.175 27 A CA 1.675 53.670 52.037 -0.069 0.000 0.627 27 A CB -0.389 18.576 19.000 -0.058 0.000 0.815 27 A HN 0.272 nan 8.150 nan 0.000 0.443 28 R N 0.160 120.618 120.500 -0.071 0.000 2.073 28 R HA 0.097 4.436 4.340 -0.001 0.000 0.229 28 R C 2.140 178.388 176.300 -0.086 0.000 1.120 28 R CA 1.759 57.818 56.100 -0.069 0.000 0.967 28 R CB -0.943 29.321 30.300 -0.060 0.000 0.862 28 R HN 0.348 nan 8.270 nan 0.000 0.436 29 A N 0.842 123.601 122.820 -0.100 0.000 1.908 29 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 29 A C 2.237 179.732 177.584 -0.148 0.000 1.181 29 A CA 1.747 53.703 52.037 -0.134 0.000 0.627 29 A CB -0.649 18.270 19.000 -0.135 0.000 0.818 29 A HN 0.435 nan 8.150 nan 0.000 0.445 30 R N -0.045 120.386 120.500 -0.115 0.000 2.152 30 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 30 R C 1.847 178.085 176.300 -0.102 0.000 1.117 30 R CA 1.668 57.705 56.100 -0.105 0.000 0.981 30 R CB -0.225 30.030 30.300 -0.076 0.000 0.870 30 R HN 0.508 nan 8.270 nan 0.000 0.451 31 K N -1.174 119.171 120.400 -0.092 0.000 2.211 31 K HA -0.060 4.259 4.320 -0.001 0.000 0.203 31 K C 1.268 177.814 176.600 -0.090 0.000 1.050 31 K CA 1.570 57.809 56.287 -0.079 0.000 0.945 31 K CB 0.209 32.669 32.500 -0.065 0.000 0.732 31 K HN 0.139 nan 8.250 nan 0.000 0.451 32 T N -0.254 114.230 114.554 -0.117 0.000 2.989 32 T HA 0.246 4.596 4.350 -0.001 0.000 0.250 32 T C 0.043 174.638 174.700 -0.176 0.000 0.981 32 T CA -0.161 61.864 62.100 -0.125 0.000 0.980 32 T CB 0.557 69.356 68.868 -0.114 0.000 1.133 32 T HN -0.093 nan 8.240 nan 0.000 0.489 33 L N 2.096 123.170 121.223 -0.249 0.000 2.325 33 L HA 0.621 4.961 4.340 -0.001 0.000 0.278 33 L C -0.027 176.662 176.870 -0.302 0.000 1.023 33 L CA -0.930 53.680 54.840 -0.383 0.000 0.811 33 L CB 1.732 43.380 42.059 -0.687 0.000 1.249 33 L HN -0.083 nan 8.230 nan 0.000 0.431 34 R N 0.777 121.111 120.500 -0.276 0.000 2.787 34 R HA 0.444 4.784 4.340 -0.001 0.000 0.271 34 R C -0.578 175.604 176.300 -0.196 0.000 0.993 34 R CA -0.936 54.965 56.100 -0.331 0.000 0.993 34 R CB 1.100 31.115 30.300 -0.474 0.000 1.155 34 R HN 0.655 nan 8.270 nan 0.000 0.486 35 H N -0.015 119.102 119.070 0.077 0.000 2.839 35 H HA -0.160 4.396 4.556 -0.001 0.000 0.298 35 H C -0.553 174.908 175.328 0.222 0.000 1.224 35 H CA 0.287 56.425 56.048 0.149 0.000 1.144 35 H CB -1.870 27.992 29.762 0.166 0.000 1.372 35 H HN 0.425 nan 8.280 nan 0.000 0.408 36 L N 1.237 122.570 121.223 0.184 0.000 2.513 36 L HA -0.010 4.330 4.340 -0.001 0.000 0.272 36 L C 1.348 178.356 176.870 0.230 0.000 1.187 36 L CA 0.567 55.517 54.840 0.183 0.000 0.895 36 L CB 0.433 42.525 42.059 0.055 0.000 1.147 36 L HN 0.159 nan 8.230 nan 0.000 0.483 37 D N 1.752 122.321 120.400 0.282 0.000 2.929 37 D HA 0.099 4.738 4.640 -0.001 0.000 0.291 37 D C -0.220 176.327 176.300 0.411 0.000 1.086 37 D CA 0.547 54.770 54.000 0.371 0.000 0.971 37 D CB 0.499 41.629 40.800 0.551 0.000 1.275 37 D HN 0.537 nan 8.370 nan 0.000 0.469 38 W N 1.013 122.391 121.300 0.129 0.000 3.062 38 W HA 0.591 5.251 4.660 -0.000 0.000 0.336 38 W C -1.719 174.907 176.519 0.179 0.000 1.224 38 W CA -1.352 56.038 57.345 0.076 0.000 1.159 38 W CB 0.464 29.891 29.460 -0.056 0.000 1.454 38 W HN -0.147 nan 8.180 nan 0.000 0.569 39 F N -0.076 119.921 119.950 0.077 0.000 2.613 39 F HA 0.816 5.343 4.527 -0.000 0.000 0.314 39 F C -1.092 174.787 175.800 0.132 0.000 1.075 39 F CA -1.562 56.413 58.000 -0.042 0.000 0.945 39 F CB 2.114 41.100 39.000 -0.023 0.000 1.310 39 F HN 0.483 nan 8.300 nan 0.000 0.467 40 E N 1.762 122.105 120.200 0.238 0.000 2.260 40 E HA 0.438 4.788 4.350 -0.001 0.000 0.266 40 E C -1.551 175.173 176.600 0.207 0.000 0.887 40 E CA -1.095 55.408 56.400 0.171 0.000 0.777 40 E CB 2.861 32.663 29.700 0.171 0.000 1.205 40 E HN 0.523 nan 8.360 nan 0.000 0.414 41 V N 4.508 124.543 119.914 0.201 0.000 2.455 41 V HA 0.028 4.147 4.120 -0.001 0.000 0.273 41 V C 1.063 177.220 176.094 0.104 0.000 1.045 41 V CA 0.003 62.403 62.300 0.166 0.000 0.976 41 V CB 0.837 32.759 31.823 0.164 0.000 0.993 41 V HN 0.635 nan 8.190 nan 0.000 0.475 42 K N 3.502 123.953 120.400 0.086 0.000 2.168 42 K HA 0.164 4.483 4.320 -0.001 0.000 0.201 42 K C 0.577 177.210 176.600 0.054 0.000 1.049 42 K CA 0.763 57.088 56.287 0.064 0.000 0.974 42 K CB 0.475 33.009 32.500 0.056 0.000 0.792 42 K HN 0.957 nan 8.250 nan 0.000 0.463 43 E N -0.399 119.833 120.200 0.054 0.000 2.407 43 E HA 0.409 4.758 4.350 -0.001 0.000 0.279 43 E C -1.146 175.486 176.600 0.053 0.000 1.012 43 E CA -0.644 55.785 56.400 0.049 0.000 0.800 43 E CB 1.328 31.051 29.700 0.039 0.000 1.276 43 E HN -0.128 nan 8.360 nan 0.000 0.452 44 I N 1.507 122.110 120.570 0.055 0.000 2.389 44 I HA 0.499 4.668 4.170 -0.001 0.000 0.288 44 I C -0.067 176.087 176.117 0.063 0.000 0.999 44 I CA -0.519 60.822 61.300 0.068 0.000 1.129 44 I CB 1.393 39.441 38.000 0.080 0.000 1.288 44 I HN 0.423 nan 8.210 nan 0.000 0.444 45 R N 3.468 124.004 120.500 0.060 0.000 3.045 45 R HA 0.948 5.288 4.340 -0.001 0.000 0.245 45 R C -0.421 175.897 176.300 0.030 0.000 1.333 45 R CA -1.200 54.922 56.100 0.037 0.000 1.036 45 R CB 2.091 32.405 30.300 0.024 0.000 1.340 45 R HN 0.744 nan 8.270 nan 0.000 0.488 46 G N -0.369 108.425 108.800 -0.010 0.000 2.322 46 G HA2 0.303 4.263 3.960 -0.001 0.000 0.295 46 G HA3 0.303 4.263 3.960 -0.001 0.000 0.295 46 G C -1.320 173.537 174.900 -0.072 0.000 1.369 46 G CA -0.605 44.460 45.100 -0.058 0.000 0.821 46 G HN 0.604 nan 8.290 nan 0.000 0.536 47 T N -1.769 112.725 114.554 -0.099 0.000 2.950 47 T HA 0.796 5.146 4.350 -0.001 0.000 0.288 47 T C -0.192 174.445 174.700 -0.105 0.000 1.035 47 T CA -0.732 61.319 62.100 -0.081 0.000 1.028 47 T CB 1.789 70.621 68.868 -0.061 0.000 1.109 47 T HN 0.603 nan 8.240 nan 0.000 0.514 48 I N 1.026 121.551 120.570 -0.075 0.000 2.433 48 I HA 0.649 4.818 4.170 -0.001 0.000 0.292 48 I C 0.729 176.813 176.117 -0.055 0.000 1.001 48 I CA -0.807 60.450 61.300 -0.072 0.000 1.119 48 I CB 1.874 39.842 38.000 -0.053 0.000 1.289 48 I HN 0.975 nan 8.210 nan 0.000 0.438 49 G N 2.986 111.753 108.800 -0.055 0.000 3.209 49 G HA2 0.254 4.214 3.960 -0.001 0.000 0.236 49 G HA3 0.254 4.214 3.960 -0.001 0.000 0.236 49 G C 0.302 175.183 174.900 -0.031 0.000 1.329 49 G CA -0.262 44.814 45.100 -0.039 0.000 1.015 49 G HN 0.660 nan 8.290 nan 0.000 0.571 50 E N -1.022 119.164 120.200 -0.023 0.000 2.204 50 E HA 0.015 4.364 4.350 -0.001 0.000 0.194 50 E C 1.882 178.472 176.600 -0.016 0.000 0.989 50 E CA 1.110 57.500 56.400 -0.017 0.000 0.824 50 E CB -0.076 29.616 29.700 -0.013 0.000 0.756 50 E HN 0.392 nan 8.360 nan 0.000 0.477 51 A N 0.090 122.899 122.820 -0.018 0.000 2.507 51 A HA 0.511 4.830 4.320 -0.001 0.000 0.270 51 A C 0.869 178.442 177.584 -0.019 0.000 1.318 51 A CA 0.575 52.604 52.037 -0.013 0.000 0.924 51 A CB -0.106 18.889 19.000 -0.009 0.000 1.061 51 A HN 0.434 nan 8.150 nan 0.000 0.516 52 G N -0.983 107.800 108.800 -0.029 0.000 2.662 52 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.236 52 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.236 52 G C -0.004 174.850 174.900 -0.078 0.000 1.212 52 G CA -0.336 44.741 45.100 -0.039 0.000 0.968 52 G HN 0.822 nan 8.290 nan 0.000 0.576 53 V N 2.369 122.213 119.914 -0.118 0.000 2.673 53 V HA 0.333 4.453 4.120 -0.001 0.000 0.303 53 V C 1.630 177.598 176.094 -0.210 0.000 1.046 53 V CA 1.874 64.023 62.300 -0.251 0.000 1.126 53 V CB 1.345 32.865 31.823 -0.505 0.000 0.934 53 V HN 0.915 nan 8.190 nan 0.000 0.487 54 K N 3.117 123.392 120.400 -0.208 0.000 2.273 54 K HA 0.223 4.543 4.320 -0.001 0.000 0.206 54 K C 0.612 177.133 176.600 -0.132 0.000 1.072 54 K CA 0.220 56.431 56.287 -0.128 0.000 0.953 54 K CB 0.478 32.925 32.500 -0.088 0.000 1.043 54 K HN 0.774 nan 8.250 nan 0.000 0.477 55 E N 0.014 120.108 120.200 -0.177 0.000 2.260 55 E HA 0.171 4.520 4.350 -0.001 0.000 0.266 55 E C -1.675 174.827 176.600 -0.164 0.000 0.887 55 E CA -0.713 55.623 56.400 -0.107 0.000 0.777 55 E CB 0.915 30.588 29.700 -0.045 0.000 1.205 55 E HN 0.057 nan 8.360 nan 0.000 0.414 56 Y N 2.223 122.519 120.300 -0.006 0.000 2.309 56 Y HA 0.213 4.763 4.550 -0.001 0.000 0.327 56 Y C 0.279 176.175 175.900 -0.007 0.000 1.172 56 Y CA 0.061 58.158 58.100 -0.005 0.000 1.280 56 Y CB 1.211 39.668 38.460 -0.005 0.000 1.234 56 Y HN 0.388 nan 8.280 nan 0.000 0.512 57 Q N 2.416 122.301 119.800 0.142 0.000 2.397 57 Q HA 0.425 4.765 4.340 -0.001 0.000 0.260 57 Q C -1.544 174.498 176.000 0.070 0.000 1.002 57 Q CA -0.616 55.232 55.803 0.076 0.000 0.716 57 Q CB 2.063 30.823 28.738 0.037 0.000 1.258 57 Q HN 0.414 nan 8.270 nan 0.000 0.477 58 V N 3.292 123.238 119.914 0.052 0.000 2.333 58 V HA 0.238 4.358 4.120 -0.001 0.000 0.274 58 V C 0.130 176.241 176.094 0.028 0.000 1.028 58 V CA -0.665 61.660 62.300 0.042 0.000 0.851 58 V CB 1.259 33.096 31.823 0.024 0.000 1.000 58 V HN 0.492 nan 8.190 nan 0.000 0.456 59 V N 6.843 126.779 119.914 0.037 0.000 2.488 59 V HA 0.385 4.504 4.120 -0.001 0.000 0.277 59 V C -0.099 176.023 176.094 0.047 0.000 1.046 59 V CA -0.162 62.158 62.300 0.034 0.000 0.986 59 V CB 1.249 33.092 31.823 0.034 0.000 0.989 59 V HN 0.602 nan 8.190 nan 0.000 0.475 60 L N 4.826 126.073 121.223 0.040 0.000 2.455 60 L HA 0.559 4.898 4.340 -0.001 0.000 0.264 60 L C -0.489 176.411 176.870 0.051 0.000 0.968 60 L CA -0.164 54.712 54.840 0.059 0.000 0.827 60 L CB 2.316 44.384 42.059 0.014 0.000 1.317 60 L HN 0.680 nan 8.230 nan 0.000 0.407 61 E N 2.522 122.765 120.200 0.072 0.000 2.156 61 E HA 0.589 4.938 4.350 -0.001 0.000 0.279 61 E C -1.352 175.235 176.600 -0.022 0.000 0.965 61 E CA -0.555 55.861 56.400 0.027 0.000 0.789 61 E CB 2.011 31.733 29.700 0.035 0.000 1.098 61 E HN 0.360 nan 8.360 nan 0.000 0.397 62 V N 2.972 122.845 119.914 -0.068 0.000 2.384 62 V HA 0.524 4.644 4.120 -0.001 0.000 0.287 62 V C 0.326 176.260 176.094 -0.266 0.000 1.020 62 V CA -0.603 61.621 62.300 -0.126 0.000 0.850 62 V CB 1.734 33.543 31.823 -0.023 0.000 0.987 62 V HN 0.752 nan 8.190 nan 0.000 0.436 63 G N 4.642 112.989 108.800 -0.754 0.000 2.343 63 G HA2 0.742 4.701 3.960 -0.001 0.000 0.319 63 G HA3 0.742 4.701 3.960 -0.001 0.000 0.319 63 G C -1.065 173.622 174.900 -0.355 0.000 1.126 63 G CA -0.385 44.048 45.100 -1.113 0.000 0.889 63 G HN 0.698 nan 8.290 nan 0.000 0.457 64 F N 0.229 120.101 119.950 -0.130 0.000 2.613 64 F HA 0.711 5.238 4.527 -0.001 0.000 0.310 64 F C -0.233 175.734 175.800 0.277 0.000 1.085 64 F CA -1.741 56.336 58.000 0.128 0.000 0.945 64 F CB 1.735 40.770 39.000 0.058 0.000 1.298 64 F HN 0.515 nan 8.300 nan 0.000 0.455 65 R N 3.173 123.905 120.500 0.386 0.000 2.347 65 R HA 0.465 4.805 4.340 -0.001 0.000 0.304 65 R C -1.041 175.271 176.300 0.020 0.000 1.072 65 R CA -0.420 55.654 56.100 -0.043 0.000 0.980 65 R CB 0.518 30.747 30.300 -0.118 0.000 0.986 65 R HN 0.899 nan 8.270 nan 0.000 0.448 66 L N 4.145 125.277 121.223 -0.152 0.000 2.380 66 L HA 0.165 4.505 4.340 -0.001 0.000 0.273 66 L C 0.624 177.467 176.870 -0.044 0.000 1.138 66 L CA 0.016 54.837 54.840 -0.031 0.000 0.832 66 L CB 1.090 43.098 42.059 -0.085 0.000 1.124 66 L HN 0.663 nan 8.230 nan 0.000 0.454 67 E N 2.450 122.674 120.200 0.040 0.000 2.371 67 E HA 0.294 4.644 4.350 -0.001 0.000 0.257 67 E C -0.497 176.095 176.600 -0.014 0.000 1.134 67 E CA -0.534 55.870 56.400 0.005 0.000 0.919 67 E CB 0.686 30.436 29.700 0.083 0.000 1.025 67 E HN 0.467 nan 8.360 nan 0.000 0.438 68 E N -1.431 118.755 120.200 -0.024 0.000 9.129 68 E HA -0.161 4.189 4.350 -0.001 0.000 0.468 68 E C -0.607 175.972 176.600 -0.036 0.000 1.365 68 E CA 0.954 57.342 56.400 -0.021 0.000 2.372 68 E CB -0.536 29.162 29.700 -0.004 0.000 1.025 68 E HN 0.799 nan 8.360 nan 0.000 0.292 69 T N 0.000 114.537 114.554 -0.029 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.001 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000