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 3mxg_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.520 177.584 -0.107 0.000 0.000 1 A CA 0.000 51.993 52.037 -0.073 0.000 0.000 1 A CB 0.000 18.965 19.000 -0.058 0.000 0.000 2 D N 2.175 122.513 120.400 -0.103 0.000 2.402 2 D HA 0.283 4.920 4.640 -0.006 0.000 0.235 2 D C 1.055 177.269 176.300 -0.144 0.000 1.226 2 D CA -0.087 53.833 54.000 -0.134 0.000 0.918 2 D CB 0.707 41.442 40.800 -0.108 0.000 1.043 2 D HN 0.494 nan 8.370 nan 0.000 0.506 3 c N 1.992 120.462 118.600 -0.217 0.000 2.466 3 c HA 0.271 4.837 4.570 -0.006 0.000 0.278 3 c C 1.212 175.210 174.090 -0.152 0.000 1.288 3 c CA 0.378 56.581 56.329 -0.210 0.000 1.722 3 c CB -0.404 41.833 42.510 -0.455 0.000 2.017 3 c HN 0.728 nan 8.230 nan 0.000 0.488 4 A N -0.605 122.078 122.820 -0.228 0.000 2.594 4 A HA 0.675 4.992 4.320 -0.006 0.000 0.296 4 A C -1.080 176.397 177.584 -0.179 0.000 1.061 4 A CA -0.446 51.508 52.037 -0.139 0.000 0.689 4 A CB 1.009 19.984 19.000 -0.042 0.000 1.280 4 A HN 0.290 nan 8.150 nan 0.000 0.406 5 K N 0.878 121.205 120.400 -0.122 0.000 2.468 5 K HA 0.707 5.024 4.320 -0.006 0.000 0.252 5 K C -0.114 176.432 176.600 -0.090 0.000 0.932 5 K CA 0.238 56.452 56.287 -0.123 0.000 0.794 5 K CB 2.188 34.626 32.500 -0.103 0.000 1.241 5 K HN 2.208 nan 8.250 nan 0.000 0.428 6 G N 2.194 110.940 108.800 -0.090 0.000 2.350 6 G HA2 0.012 3.968 3.960 -0.006 0.000 0.282 6 G HA3 0.012 3.968 3.960 -0.006 0.000 0.282 6 G C -1.603 173.263 174.900 -0.056 0.000 1.314 6 G CA -0.953 44.110 45.100 -0.061 0.000 0.915 6 G HN 0.373 nan 8.290 nan 0.000 0.499 7 K N -0.421 119.959 120.400 -0.035 0.000 2.149 7 K HA 0.457 4.774 4.320 -0.006 0.000 0.245 7 K C 0.272 176.853 176.600 -0.032 0.000 1.024 7 K CA -0.276 56.000 56.287 -0.018 0.000 0.899 7 K CB 0.734 33.233 32.500 -0.002 0.000 1.038 7 K HN 0.427 nan 8.250 nan 0.000 0.496 8 I N 2.339 122.904 120.570 -0.008 0.000 2.301 8 I HA 0.017 4.184 4.170 -0.006 0.000 0.292 8 I C 1.772 177.875 176.117 -0.025 0.000 1.046 8 I CA -0.026 61.259 61.300 -0.024 0.000 1.282 8 I CB 0.805 38.825 38.000 0.034 0.000 1.409 8 I HN 0.527 nan 8.210 nan 0.000 0.484 9 E N 5.550 125.689 120.200 -0.100 0.000 2.049 9 E HA -0.171 4.176 4.350 -0.006 0.000 0.198 9 E C -0.273 176.361 176.600 0.056 0.000 1.007 9 E CA 1.742 58.097 56.400 -0.075 0.000 0.809 9 E CB 0.239 29.807 29.700 -0.219 0.000 0.749 9 E HN 0.560 nan 8.360 nan 0.000 0.450 10 F N -1.834 118.130 119.950 0.024 0.000 2.693 10 F HA 0.418 4.941 4.527 -0.006 0.000 0.309 10 F C -0.808 174.993 175.800 0.002 0.000 1.129 10 F CA -1.446 56.567 58.000 0.020 0.000 0.948 10 F CB 0.899 39.904 39.000 0.007 0.000 1.315 10 F HN -0.216 nan 8.300 nan 0.000 0.447 11 S N 1.229 117.129 115.700 0.335 0.000 2.621 11 S HA 0.800 5.267 4.470 -0.006 0.000 0.302 11 S C -1.219 173.398 174.600 0.029 0.000 1.093 11 S CA -0.837 57.418 58.200 0.091 0.000 1.017 11 S CB 2.145 65.391 63.200 0.076 0.000 1.077 11 S HN 1.012 nan 8.310 nan 0.000 0.517 12 K N 0.936 121.133 120.400 -0.339 0.000 2.565 12 K HA 0.302 4.619 4.320 -0.006 0.000 0.249 12 K C -2.167 174.260 176.600 -0.287 0.000 0.958 12 K CA -0.621 55.557 56.287 -0.182 0.000 0.806 12 K CB 1.384 33.874 32.500 -0.017 0.000 1.194 12 K HN 0.750 nan 8.250 nan 0.000 0.434 13 Y N 4.720 124.995 120.300 -0.043 0.000 2.436 13 Y HA 0.244 4.790 4.550 -0.006 0.000 0.343 13 Y C -0.356 175.587 175.900 0.072 0.000 1.008 13 Y CA -0.035 58.167 58.100 0.171 0.000 1.241 13 Y CB 0.495 39.123 38.460 0.280 0.000 1.153 13 Y HN 0.563 nan 8.280 nan 0.000 0.521 14 N N 4.674 123.266 118.700 -0.179 0.000 2.495 14 N HA 0.009 4.746 4.740 -0.006 0.000 0.280 14 N C 1.046 176.529 175.510 -0.045 0.000 1.168 14 N CA -0.389 52.603 53.050 -0.096 0.000 0.978 14 N CB 0.963 39.346 38.487 -0.174 0.000 1.191 14 N HN 0.740 nan 8.380 nan 0.000 0.497 15 E N 0.884 121.089 120.200 0.008 0.000 2.171 15 E HA -0.224 4.123 4.350 -0.006 0.000 0.197 15 E C 0.018 176.619 176.600 0.002 0.000 0.997 15 E CA 1.386 57.812 56.400 0.043 0.000 0.810 15 E CB 0.041 29.748 29.700 0.011 0.000 0.738 15 E HN 0.628 nan 8.360 nan 0.000 0.467 16 D N -0.839 119.502 120.400 -0.098 0.000 2.342 16 D HA -0.033 4.604 4.640 -0.006 0.000 0.221 16 D C -0.068 176.126 176.300 -0.178 0.000 1.101 16 D CA 0.218 54.144 54.000 -0.124 0.000 0.837 16 D CB 0.021 40.708 40.800 -0.188 0.000 0.938 16 D HN -0.018 nan 8.370 nan 0.000 0.508 17 D N -0.509 119.742 120.400 -0.247 0.000 3.006 17 D HA -0.153 4.483 4.640 -0.006 0.000 0.205 17 D C 0.163 176.108 176.300 -0.591 0.000 1.075 17 D CA 1.361 55.113 54.000 -0.414 0.000 1.000 17 D CB -2.082 38.653 40.800 -0.109 0.000 1.097 17 D HN 0.570 nan 8.370 nan 0.000 0.426 18 T N -2.158 112.128 114.554 -0.447 0.000 2.816 18 T HA 0.566 4.913 4.350 -0.006 0.000 0.282 18 T C -0.123 174.475 174.700 -0.170 0.000 0.993 18 T CA -0.663 61.263 62.100 -0.290 0.000 0.994 18 T CB 1.781 70.507 68.868 -0.235 0.000 1.025 18 T HN 0.053 nan 8.240 nan 0.000 0.529 19 F N 0.291 120.158 119.950 -0.139 0.000 2.518 19 F HA 0.535 5.060 4.527 -0.004 0.000 0.323 19 F C -0.326 175.564 175.800 0.150 0.000 1.129 19 F CA -0.500 57.491 58.000 -0.015 0.000 0.920 19 F CB 2.170 41.187 39.000 0.028 0.000 1.160 19 F HN 0.728 nan 8.300 nan 0.000 0.440 20 T N 5.577 119.946 114.554 -0.309 0.000 2.823 20 T HA 0.649 4.996 4.350 -0.006 0.000 0.279 20 T C -1.036 173.592 174.700 -0.120 0.000 0.998 20 T CA -0.538 61.538 62.100 -0.040 0.000 0.994 20 T CB 1.339 70.225 68.868 0.031 0.000 0.960 20 T HN 0.510 nan 8.240 nan 0.000 0.448 21 V N 1.057 121.019 119.914 0.080 0.000 2.709 21 V HA 0.678 4.795 4.120 -0.006 0.000 0.308 21 V C -0.567 175.454 176.094 -0.121 0.000 1.062 21 V CA -1.192 61.107 62.300 -0.001 0.000 0.901 21 V CB 1.825 33.715 31.823 0.112 0.000 1.003 21 V HN 0.782 nan 8.190 nan 0.000 0.425 22 K N 3.215 123.372 120.400 -0.404 0.000 2.281 22 K HA 0.732 5.049 4.320 -0.006 0.000 0.272 22 K C -1.416 175.017 176.600 -0.279 0.000 1.048 22 K CA -0.436 55.554 56.287 -0.495 0.000 0.898 22 K CB 1.466 33.310 32.500 -1.092 0.000 1.128 22 K HN 0.763 nan 8.250 nan 0.000 0.460 23 V N 3.675 123.509 119.914 -0.133 0.000 2.531 23 V HA 0.143 4.259 4.120 -0.006 0.000 0.301 23 V C -0.200 175.864 176.094 -0.050 0.000 1.034 23 V CA -0.731 61.517 62.300 -0.087 0.000 0.865 23 V CB 1.433 33.207 31.823 -0.082 0.000 0.995 23 V HN 0.998 nan 8.190 nan 0.000 0.424 24 D N 3.617 123.981 120.400 -0.059 0.000 2.772 24 D HA -0.140 4.496 4.640 -0.006 0.000 0.233 24 D C 1.242 177.517 176.300 -0.041 0.000 1.143 24 D CA 2.057 56.033 54.000 -0.040 0.000 0.700 24 D CB -1.000 39.783 40.800 -0.027 0.000 1.076 24 D HN 1.652 nan 8.370 nan 0.000 0.430 25 G N -0.496 108.265 108.800 -0.066 0.000 2.155 25 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.257 25 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.257 25 G C 0.311 175.160 174.900 -0.085 0.000 0.983 25 G CA 0.745 45.806 45.100 -0.065 0.000 0.676 25 G HN 0.548 nan 8.290 nan 0.000 0.528 26 K N 0.245 120.580 120.400 -0.107 0.000 2.378 26 K HA 0.461 4.778 4.320 -0.006 0.000 0.252 26 K C -0.414 175.996 176.600 -0.316 0.000 0.931 26 K CA -0.631 55.538 56.287 -0.198 0.000 0.794 26 K CB 1.724 34.132 32.500 -0.153 0.000 1.181 26 K HN 0.268 nan 8.250 nan 0.000 0.425 27 E N 2.283 122.244 120.200 -0.399 0.000 2.174 27 E HA 0.221 4.568 4.350 -0.006 0.000 0.282 27 E C -1.254 175.059 176.600 -0.480 0.000 0.992 27 E CA -0.433 55.786 56.400 -0.302 0.000 0.803 27 E CB 0.861 30.497 29.700 -0.107 0.000 1.090 27 E HN 0.322 nan 8.360 nan 0.000 0.396 28 Y N 2.597 122.931 120.300 0.056 0.000 2.462 28 Y HA 0.364 4.912 4.550 -0.003 0.000 0.346 28 Y C -0.355 175.770 175.900 0.374 0.000 0.976 28 Y CA -1.068 57.122 58.100 0.149 0.000 1.044 28 Y CB 1.158 39.632 38.460 0.023 0.000 1.230 28 Y HN 0.481 nan 8.280 nan 0.000 0.455 29 W N 1.222 122.747 121.300 0.375 0.000 2.689 29 W HA 0.783 5.441 4.660 -0.003 0.000 0.340 29 W C -1.401 174.982 176.519 -0.227 0.000 1.060 29 W CA -1.052 56.360 57.345 0.112 0.000 1.218 29 W CB 1.597 31.053 29.460 -0.007 0.000 1.410 29 W HN 0.508 nan 8.180 nan 0.000 0.528 30 T N 0.550 115.062 114.554 -0.070 0.000 2.893 30 T HA 0.277 4.623 4.350 -0.006 0.000 0.291 30 T C 0.675 175.367 174.700 -0.013 0.000 1.028 30 T CA -0.177 61.676 62.100 -0.413 0.000 0.995 30 T CB 1.561 69.847 68.868 -0.969 0.000 1.051 30 T HN 0.489 nan 8.240 nan 0.000 0.470 31 S N 2.827 118.497 115.700 -0.050 0.000 2.540 31 S HA 0.251 4.717 4.470 -0.006 0.000 0.218 31 S C 0.496 174.898 174.600 -0.330 0.000 0.977 31 S CA -0.546 57.547 58.200 -0.179 0.000 0.918 31 S CB 0.096 63.249 63.200 -0.078 0.000 0.806 31 S HN 0.522 nan 8.310 nan 0.000 0.496 32 R N 1.388 121.748 120.500 -0.232 0.000 2.343 32 R HA 0.155 4.492 4.340 -0.006 0.000 0.326 32 R C 0.139 176.382 176.300 -0.096 0.000 1.055 32 R CA -0.356 55.656 56.100 -0.147 0.000 0.961 32 R CB -0.495 29.766 30.300 -0.065 0.000 0.978 32 R HN 0.550 nan 8.270 nan 0.000 0.443 33 W N 1.965 123.267 121.300 0.003 0.000 2.321 33 W HA -0.234 4.423 4.660 -0.005 0.000 0.306 33 W C 1.585 178.095 176.519 -0.015 0.000 1.217 33 W CA 0.805 58.152 57.345 0.003 0.000 1.257 33 W CB -0.181 29.288 29.460 0.016 0.000 1.145 33 W HN 0.500 nan 8.180 nan 0.000 0.509 34 N N 0.075 118.920 118.700 0.243 0.000 2.381 34 N HA -0.091 4.646 4.740 -0.006 0.000 0.182 34 N C 1.524 177.088 175.510 0.089 0.000 1.025 34 N CA 0.996 54.128 53.050 0.137 0.000 0.888 34 N CB -0.573 37.978 38.487 0.107 0.000 0.965 34 N HN 0.220 nan 8.380 nan 0.000 0.438 35 L N 0.562 121.834 121.223 0.083 0.000 2.478 35 L HA -0.037 4.300 4.340 -0.006 0.000 0.223 35 L C 2.075 178.945 176.870 0.001 0.000 1.140 35 L CA 0.425 55.323 54.840 0.097 0.000 0.842 35 L CB -0.077 42.056 42.059 0.125 0.000 0.953 35 L HN 0.189 nan 8.230 nan 0.000 0.452 36 Q N 0.453 120.183 119.800 -0.118 0.000 1.965 36 Q HA -0.141 4.196 4.340 -0.006 0.000 0.200 36 Q C -0.463 175.348 176.000 -0.315 0.000 0.981 36 Q CA 1.399 56.922 55.803 -0.466 0.000 0.834 36 Q CB -1.194 27.336 28.738 -0.347 0.000 0.900 36 Q HN 0.377 nan 8.270 nan 0.000 0.426 37 P HA -0.194 nan 4.420 nan 0.000 0.216 37 P C 1.363 178.650 177.300 -0.022 0.000 1.150 37 P CA 1.360 64.430 63.100 -0.049 0.000 0.843 37 P CB -0.092 31.596 31.700 -0.021 0.000 0.787 38 L N -1.305 119.913 121.223 -0.010 0.000 2.027 38 L HA -0.133 4.203 4.340 -0.006 0.000 0.206 38 L C 2.899 179.859 176.870 0.150 0.000 1.074 38 L CA 1.245 56.083 54.840 -0.003 0.000 0.745 38 L CB -1.049 41.001 42.059 -0.016 0.000 0.898 38 L HN -0.100 nan 8.230 nan 0.000 0.433 39 L N -0.770 120.597 121.223 0.239 0.000 2.046 39 L HA -0.240 4.097 4.340 -0.006 0.000 0.208 39 L C 2.546 179.596 176.870 0.300 0.000 1.077 39 L CA 0.777 55.830 54.840 0.355 0.000 0.747 39 L CB -0.500 41.839 42.059 0.466 0.000 0.896 39 L HN 0.194 nan 8.230 nan 0.000 0.432 40 L N -0.576 120.772 121.223 0.210 0.000 1.990 40 L HA -0.252 4.085 4.340 -0.006 0.000 0.213 40 L C 2.677 179.643 176.870 0.160 0.000 1.072 40 L CA 1.898 56.872 54.840 0.223 0.000 0.755 40 L CB -0.575 41.584 42.059 0.167 0.000 0.889 40 L HN 0.132 nan 8.230 nan 0.000 0.432 41 S N -0.459 115.305 115.700 0.107 0.000 2.365 41 S HA -0.250 4.216 4.470 -0.006 0.000 0.225 41 S C 2.087 176.751 174.600 0.106 0.000 1.039 41 S CA 1.244 59.491 58.200 0.078 0.000 1.033 41 S CB -0.732 62.482 63.200 0.023 0.000 0.887 41 S HN 0.679 nan 8.310 nan 0.000 0.447 42 A N 1.382 124.299 122.820 0.163 0.000 1.873 42 A HA -0.282 4.035 4.320 -0.006 0.000 0.218 42 A C 2.142 179.817 177.584 0.153 0.000 1.193 42 A CA 2.130 54.291 52.037 0.206 0.000 0.629 42 A CB -0.959 18.256 19.000 0.358 0.000 0.826 42 A HN 0.617 nan 8.150 nan 0.000 0.447 43 Q N -0.409 119.488 119.800 0.162 0.000 1.975 43 Q HA -0.181 4.155 4.340 -0.006 0.000 0.205 43 Q C 2.073 178.139 176.000 0.110 0.000 0.990 43 Q CA 1.797 57.681 55.803 0.134 0.000 0.845 43 Q CB -0.357 28.482 28.738 0.167 0.000 0.913 43 Q HN 0.628 nan 8.270 nan 0.000 0.420 44 L N 0.340 121.630 121.223 0.112 0.000 2.151 44 L HA -0.250 4.087 4.340 -0.006 0.000 0.219 44 L C 2.256 179.167 176.870 0.068 0.000 1.083 44 L CA 2.028 56.919 54.840 0.086 0.000 0.782 44 L CB -0.567 41.538 42.059 0.078 0.000 0.891 44 L HN 0.565 nan 8.230 nan 0.000 0.439 45 T N -4.207 110.388 114.554 0.069 0.000 3.129 45 T HA 0.327 4.674 4.350 -0.006 0.000 0.267 45 T C 1.115 175.848 174.700 0.055 0.000 1.018 45 T CA 0.244 62.377 62.100 0.055 0.000 0.903 45 T CB 0.604 69.501 68.868 0.047 0.000 1.067 45 T HN 0.449 nan 8.240 nan 0.000 0.549 46 G N 2.370 111.207 108.800 0.061 0.000 2.341 46 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.292 46 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.292 46 G C 0.076 175.008 174.900 0.053 0.000 1.021 46 G CA 0.495 45.627 45.100 0.053 0.000 0.905 46 G HN 0.644 nan 8.290 nan 0.000 0.508 47 M N 0.002 119.647 119.600 0.074 0.000 2.240 47 M HA 0.200 4.676 4.480 -0.006 0.000 0.317 47 M C 0.924 177.255 176.300 0.052 0.000 1.087 47 M CA 0.791 56.141 55.300 0.083 0.000 1.176 47 M CB 0.386 33.077 32.600 0.152 0.000 1.439 47 M HN 0.160 nan 8.290 nan 0.000 0.452 48 T N 2.645 117.219 114.554 0.032 0.000 2.767 48 T HA 0.505 4.852 4.350 -0.006 0.000 0.288 48 T C -0.545 174.125 174.700 -0.051 0.000 0.963 48 T CA -0.786 61.306 62.100 -0.014 0.000 1.019 48 T CB 0.538 69.394 68.868 -0.019 0.000 0.923 48 T HN 0.522 nan 8.240 nan 0.000 0.468 49 V N 1.231 121.072 119.914 -0.122 0.000 2.815 49 V HA 0.881 4.998 4.120 -0.006 0.000 0.314 49 V C -0.354 175.580 176.094 -0.267 0.000 1.064 49 V CA -0.785 61.360 62.300 -0.259 0.000 0.952 49 V CB 2.113 33.734 31.823 -0.337 0.000 1.020 49 V HN 0.783 nan 8.190 nan 0.000 0.439 50 T N 5.727 120.082 114.554 -0.330 0.000 2.864 50 T HA 0.572 4.919 4.350 -0.006 0.000 0.299 50 T C -0.325 174.135 174.700 -0.400 0.000 1.011 50 T CA -0.237 61.685 62.100 -0.297 0.000 0.975 50 T CB 0.752 69.493 68.868 -0.212 0.000 0.962 50 T HN 0.606 nan 8.240 nan 0.000 0.448 51 I N 3.437 123.706 120.570 -0.502 0.000 2.474 51 I HA 0.333 4.500 4.170 -0.006 0.000 0.287 51 I C 0.493 176.306 176.117 -0.508 0.000 1.048 51 I CA -0.394 60.484 61.300 -0.702 0.000 1.383 51 I CB 0.304 37.653 38.000 -1.086 0.000 1.412 51 I HN 0.505 nan 8.210 nan 0.000 0.531 52 K N 4.014 124.185 120.400 -0.382 0.000 2.426 52 K HA 0.670 4.987 4.320 -0.006 0.000 0.254 52 K C -0.699 175.803 176.600 -0.163 0.000 0.936 52 K CA -0.456 55.692 56.287 -0.231 0.000 0.801 52 K CB 2.318 34.728 32.500 -0.150 0.000 1.139 52 K HN 0.564 nan 8.250 nan 0.000 0.424 53 S N 0.012 115.624 115.700 -0.146 0.000 2.565 53 S HA 0.134 4.601 4.470 -0.006 0.000 0.269 53 S C 0.613 175.172 174.600 -0.068 0.000 1.153 53 S CA -0.602 57.539 58.200 -0.098 0.000 0.835 53 S CB 1.683 64.816 63.200 -0.113 0.000 1.122 53 S HN 0.589 nan 8.310 nan 0.000 0.462 54 S N 0.780 116.451 115.700 -0.049 0.000 2.383 54 S HA -0.033 4.433 4.470 -0.006 0.000 0.229 54 S C 0.811 175.398 174.600 -0.020 0.000 1.030 54 S CA 2.107 60.288 58.200 -0.032 0.000 1.002 54 S CB -0.338 62.846 63.200 -0.026 0.000 0.829 54 S HN 0.927 nan 8.310 nan 0.000 0.467 55 T N -3.202 111.344 114.554 -0.013 0.000 2.901 55 T HA 0.608 4.955 4.350 -0.006 0.000 0.293 55 T C -0.074 174.657 174.700 0.050 0.000 1.084 55 T CA -0.604 61.504 62.100 0.015 0.000 1.008 55 T CB 1.586 70.470 68.868 0.026 0.000 1.170 55 T HN 0.106 nan 8.240 nan 0.000 0.509 56 c N -0.076 118.572 118.600 0.081 0.000 3.785 56 c HA 0.322 4.889 4.570 -0.006 0.000 0.312 56 c C 0.261 174.457 174.090 0.177 0.000 1.566 56 c CA -0.424 56.004 56.329 0.164 0.000 1.837 56 c CB -0.881 41.669 42.510 0.067 0.000 2.826 56 c HN 0.936 nan 8.230 nan 0.000 0.667 57 E N 2.109 122.359 120.200 0.082 0.000 2.452 57 E HA 0.117 4.464 4.350 -0.006 0.000 0.261 57 E C 0.445 177.010 176.600 -0.059 0.000 0.987 57 E CA 0.348 56.759 56.400 0.018 0.000 0.926 57 E CB 0.366 30.075 29.700 0.015 0.000 0.934 57 E HN 0.275 nan 8.360 nan 0.000 0.452 58 S N 2.701 118.309 115.700 -0.154 0.000 2.737 58 S HA 0.225 4.692 4.470 -0.006 0.000 0.315 58 S C 1.114 175.604 174.600 -0.184 0.000 1.236 58 S CA 0.950 58.965 58.200 -0.307 0.000 1.093 58 S CB -0.600 62.477 63.200 -0.207 0.000 0.832 58 S HN 0.846 nan 8.310 nan 0.000 0.507 59 G N 3.450 112.122 108.800 -0.213 0.000 2.192 59 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.193 59 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.193 59 G C 0.143 175.154 174.900 0.185 0.000 0.999 59 G CA 0.016 45.150 45.100 0.055 0.000 0.659 59 G HN 0.858 nan 8.290 nan 0.000 0.503 60 S N 0.219 115.939 115.700 0.033 0.000 2.603 60 S HA 0.589 5.055 4.470 -0.006 0.000 0.268 60 S C 0.964 175.332 174.600 -0.387 0.000 1.317 60 S CA 0.247 58.455 58.200 0.014 0.000 1.012 60 S CB 1.396 64.688 63.200 0.152 0.000 0.926 60 S HN 1.218 nan 8.310 nan 0.000 0.539 61 G N 0.530 108.885 108.800 -0.742 0.000 2.448 61 G HA2 0.594 4.550 3.960 -0.006 0.000 0.285 61 G HA3 0.594 4.550 3.960 -0.006 0.000 0.285 61 G C -0.834 173.750 174.900 -0.527 0.000 1.176 61 G CA -0.604 43.606 45.100 -1.483 0.000 0.852 61 G HN 0.559 nan 8.290 nan 0.000 0.530 62 F N -1.069 118.538 119.950 -0.571 0.000 2.588 62 F HA 0.739 5.262 4.527 -0.007 0.000 0.310 62 F C 0.087 175.750 175.800 -0.228 0.000 1.082 62 F CA -1.415 56.386 58.000 -0.330 0.000 0.929 62 F CB 2.131 40.953 39.000 -0.297 0.000 1.254 62 F HN 0.573 nan 8.300 nan 0.000 0.455 63 A N 1.599 124.368 122.820 -0.085 0.000 2.610 63 A HA 0.414 4.731 4.320 -0.006 0.000 0.291 63 A C -0.366 177.256 177.584 0.062 0.000 1.116 63 A CA -0.077 51.901 52.037 -0.098 0.000 0.963 63 A CB -0.223 18.716 19.000 -0.101 0.000 1.220 63 A HN 0.798 nan 8.150 nan 0.000 0.530 64 E N 0.064 120.380 120.200 0.194 0.000 2.287 64 E HA 0.503 4.849 4.350 -0.006 0.000 0.274 64 E C -2.112 174.521 176.600 0.056 0.000 0.896 64 E CA -0.341 56.124 56.400 0.107 0.000 0.788 64 E CB 2.219 31.934 29.700 0.024 0.000 1.244 64 E HN 0.273 nan 8.360 nan 0.000 0.408 65 V N 3.774 123.687 119.914 -0.001 0.000 2.808 65 V HA 0.434 4.550 4.120 -0.006 0.000 0.308 65 V C -1.546 174.365 176.094 -0.304 0.000 1.099 65 V CA -0.464 61.691 62.300 -0.241 0.000 0.920 65 V CB 2.038 33.651 31.823 -0.350 0.000 1.014 65 V HN 0.818 nan 8.190 nan 0.000 0.425 66 Q N 4.014 123.596 119.800 -0.362 0.000 2.256 66 Q HA 0.595 4.932 4.340 -0.006 0.000 0.257 66 Q C -1.818 173.946 176.000 -0.393 0.000 0.936 66 Q CA -0.555 55.108 55.803 -0.234 0.000 0.903 66 Q CB 1.574 30.236 28.738 -0.126 0.000 1.263 66 Q HN 0.731 nan 8.270 nan 0.000 0.440 67 F N 2.889 122.828 119.950 -0.018 0.000 2.402 67 F HA 0.396 4.919 4.527 -0.005 0.000 0.355 67 F C -0.272 175.521 175.800 -0.012 0.000 1.123 67 F CA -0.805 57.188 58.000 -0.011 0.000 1.021 67 F CB 1.332 40.335 39.000 0.004 0.000 1.160 67 F HN 0.489 nan 8.300 nan 0.000 0.451 68 N N 1.861 120.626 118.700 0.108 0.000 2.400 68 N HA 0.228 4.965 4.740 -0.006 0.000 0.288 68 N C 0.598 176.153 175.510 0.075 0.000 1.024 68 N CA -0.488 52.605 53.050 0.072 0.000 0.894 68 N CB 1.215 39.716 38.487 0.022 0.000 1.173 68 N HN 0.433 nan 8.380 nan 0.000 0.487 69 N N 1.540 120.277 118.700 0.062 0.000 2.207 69 N HA -0.103 4.634 4.740 -0.006 0.000 0.182 69 N C -0.567 174.964 175.510 0.035 0.000 1.020 69 N CA 0.547 53.627 53.050 0.051 0.000 0.858 69 N CB -0.120 38.390 38.487 0.037 0.000 0.991 69 N HN 0.790 nan 8.380 nan 0.000 0.427 70 D N 0.000 120.416 120.400 0.026 0.000 6.856 70 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 70 D CA 0.000 54.010 54.000 0.017 0.000 0.868 70 D CB 0.000 40.806 40.800 0.010 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683