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 3f7h_1_B DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH LTH 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G C 0.000 174.577 174.900 -0.538 0.000 0.946 78 G CA 0.000 44.958 45.100 -0.236 0.000 0.502 79 P HA 0.382 nan 4.420 nan 0.000 0.267 79 P C 0.833 177.858 177.300 -0.458 0.000 1.205 79 P CA 0.544 63.096 63.100 -0.913 0.000 0.765 79 P CB 1.436 32.836 31.700 -0.501 0.000 0.828 80 A N 3.243 125.816 122.820 -0.411 0.000 1.898 80 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 80 A C 0.741 177.982 177.584 -0.572 0.000 1.181 80 A CA 1.030 52.817 52.037 -0.417 0.000 0.620 80 A CB -0.710 18.148 19.000 -0.236 0.000 0.819 80 A HN 0.541 nan 8.150 nan 0.000 0.442 81 F N -1.262 118.733 119.950 0.074 0.000 2.660 81 F HA 0.344 4.871 4.527 -0.000 0.000 0.352 81 F C -2.029 173.823 175.800 0.087 0.000 1.257 81 F CA -1.784 56.260 58.000 0.074 0.000 1.200 81 F CB 1.511 40.556 39.000 0.075 0.000 1.473 81 F HN 0.028 nan 8.300 nan 0.000 0.561 82 P HA -0.165 nan 4.420 nan 0.000 0.216 82 P C 1.941 179.288 177.300 0.078 0.000 1.153 82 P CA 1.559 64.740 63.100 0.134 0.000 0.858 82 P CB 0.226 31.955 31.700 0.049 0.000 0.789 83 G N -0.907 107.910 108.800 0.027 0.000 2.448 83 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 83 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 83 G C 1.237 176.052 174.900 -0.141 0.000 1.127 83 G CA 0.569 45.638 45.100 -0.051 0.000 0.766 83 G HN 0.172 nan 8.290 nan 0.000 0.552 84 M N 1.624 121.120 119.600 -0.174 0.000 2.568 84 M HA 0.173 4.652 4.480 -0.000 0.000 0.226 84 M C 2.327 178.294 176.300 -0.555 0.000 1.148 84 M CA -0.062 55.035 55.300 -0.338 0.000 1.007 84 M CB -0.102 32.149 32.600 -0.582 0.000 1.651 84 M HN 0.222 nan 8.290 nan 0.000 0.488 85 G N -0.104 108.349 108.800 -0.579 0.000 2.534 85 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 85 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 85 G C 0.805 175.345 174.900 -0.598 0.000 1.128 85 G CA 0.202 44.691 45.100 -1.019 0.000 0.784 85 G HN 0.485 nan 8.290 nan 0.000 0.542 86 S N 0.172 115.659 115.700 -0.355 0.000 2.455 86 S HA 0.133 4.603 4.470 -0.000 0.000 0.278 86 S C 1.247 175.725 174.600 -0.203 0.000 1.216 86 S CA -0.165 57.907 58.200 -0.214 0.000 1.055 86 S CB 1.120 64.236 63.200 -0.140 0.000 0.939 86 S HN 0.485 nan 8.310 nan 0.000 0.494 87 E N 3.333 123.446 120.200 -0.145 0.000 2.110 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 87 E C 1.688 178.263 176.600 -0.043 0.000 0.988 87 E CA 1.447 57.798 56.400 -0.082 0.000 0.804 87 E CB -0.099 29.587 29.700 -0.022 0.000 0.745 87 E HN 0.942 nan 8.360 nan 0.000 0.458 88 E N 0.061 120.235 120.200 -0.043 0.000 2.085 88 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 88 E C 2.150 178.737 176.600 -0.021 0.000 0.994 88 E CA 0.974 57.359 56.400 -0.024 0.000 0.801 88 E CB -0.046 29.638 29.700 -0.027 0.000 0.743 88 E HN 0.248 nan 8.360 nan 0.000 0.453 89 L N 1.146 122.337 121.223 -0.054 0.000 2.093 89 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 89 L C 2.334 179.181 176.870 -0.038 0.000 1.085 89 L CA 1.440 56.243 54.840 -0.063 0.000 0.755 89 L CB -0.214 41.777 42.059 -0.113 0.000 0.904 89 L HN 0.028 nan 8.230 nan 0.000 0.435 90 R N -1.130 119.351 120.500 -0.031 0.000 2.091 90 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 90 R C 2.123 178.561 176.300 0.231 0.000 1.136 90 R CA 1.602 57.754 56.100 0.086 0.000 0.959 90 R CB -0.785 29.582 30.300 0.111 0.000 0.856 90 R HN 0.273 nan 8.270 nan 0.000 0.437 91 L N 0.912 122.239 121.223 0.172 0.000 2.056 91 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 91 L C 2.289 179.301 176.870 0.236 0.000 1.078 91 L CA 1.782 56.747 54.840 0.207 0.000 0.749 91 L CB -0.713 41.375 42.059 0.049 0.000 0.901 91 L HN 0.129 nan 8.230 nan 0.000 0.433 92 A N -0.860 122.042 122.820 0.137 0.000 1.940 92 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 92 A C 2.471 180.186 177.584 0.219 0.000 1.176 92 A CA 2.085 54.200 52.037 0.130 0.000 0.631 92 A CB -1.167 17.859 19.000 0.043 0.000 0.814 92 A HN 0.670 nan 8.150 nan 0.000 0.446 93 S N -1.128 114.667 115.700 0.159 0.000 2.442 93 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 93 S C 1.189 175.834 174.600 0.075 0.000 1.007 93 S CA 1.106 59.381 58.200 0.125 0.000 0.965 93 S CB -0.748 62.446 63.200 -0.010 0.000 0.773 93 S HN 0.396 nan 8.310 nan 0.000 0.504 94 F N 2.003 122.022 119.950 0.115 0.000 2.731 94 F HA 0.233 4.760 4.527 0.000 0.000 0.304 94 F C 1.693 177.492 175.800 -0.002 0.000 1.133 94 F CA -0.817 57.150 58.000 -0.057 0.000 1.380 94 F CB -0.891 37.931 39.000 -0.298 0.000 1.079 94 F HN 0.384 nan 8.300 nan 0.000 0.550 95 Y N 0.414 120.808 120.300 0.158 0.000 2.256 95 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 95 Y C 1.342 177.316 175.900 0.124 0.000 1.155 95 Y CA 1.365 59.534 58.100 0.115 0.000 1.203 95 Y CB -0.762 37.742 38.460 0.073 0.000 0.980 95 Y HN 0.187 nan 8.280 nan 0.000 0.530 96 D N -1.227 118.740 120.400 -0.721 0.000 2.559 96 D HA -0.055 4.585 4.640 -0.000 0.000 0.234 96 D C -0.070 176.124 176.300 -0.177 0.000 1.226 96 D CA -0.685 53.022 54.000 -0.489 0.000 0.830 96 D CB -1.172 39.172 40.800 -0.760 0.000 1.028 96 D HN 0.579 nan 8.370 nan 0.000 0.492 97 W N 2.444 123.520 121.300 -0.374 0.000 2.295 97 W HA 0.129 4.789 4.660 0.000 0.000 0.335 97 W C -2.224 174.170 176.519 -0.208 0.000 1.351 97 W CA -1.183 55.923 57.345 -0.397 0.000 1.273 97 W CB 0.611 29.969 29.460 -0.170 0.000 1.214 97 W HN -0.074 nan 8.180 nan 0.000 0.563 98 P HA -0.074 nan 4.420 nan 0.000 0.268 98 P C 0.717 177.807 177.300 -0.350 0.000 1.205 98 P CA 0.376 63.233 63.100 -0.405 0.000 0.771 98 P CB 0.577 32.001 31.700 -0.460 0.000 0.858 99 L N 1.445 122.560 121.223 -0.179 0.000 2.465 99 L HA -0.078 4.262 4.340 -0.000 0.000 0.224 99 L C 1.823 178.624 176.870 -0.115 0.000 1.145 99 L CA 1.437 56.213 54.840 -0.107 0.000 0.834 99 L CB -1.078 40.947 42.059 -0.057 0.000 0.944 99 L HN 0.486 nan 8.230 nan 0.000 0.451 100 T N -2.981 111.478 114.554 -0.159 0.000 3.100 100 T HA 0.270 4.620 4.350 -0.000 0.000 0.253 100 T C 0.982 175.585 174.700 -0.162 0.000 1.118 100 T CA 0.197 62.217 62.100 -0.132 0.000 1.058 100 T CB -0.036 68.759 68.868 -0.121 0.000 0.953 100 T HN 0.197 nan 8.240 nan 0.000 0.515 101 A N 1.521 124.165 122.820 -0.293 0.000 2.406 101 A HA 0.344 4.664 4.320 -0.000 0.000 0.243 101 A C 0.866 178.420 177.584 -0.050 0.000 1.082 101 A CA -0.364 51.482 52.037 -0.319 0.000 0.786 101 A CB 0.266 18.702 19.000 -0.940 0.000 1.029 101 A HN 0.521 nan 8.150 nan 0.000 0.495 102 E N -0.250 119.989 120.200 0.066 0.000 2.562 102 E HA 0.254 4.604 4.350 -0.000 0.000 0.214 102 E C -1.005 175.685 176.600 0.150 0.000 0.979 102 E CA 0.088 56.552 56.400 0.107 0.000 1.002 102 E CB 0.947 30.709 29.700 0.103 0.000 1.048 102 E HN 0.340 nan 8.360 nan 0.000 0.488 103 V N 3.156 123.194 119.914 0.207 0.000 2.638 103 V HA 0.296 4.416 4.120 -0.000 0.000 0.306 103 V C -2.471 173.628 176.094 0.009 0.000 1.052 103 V CA -2.129 60.224 62.300 0.088 0.000 0.885 103 V CB 2.229 34.060 31.823 0.013 0.000 0.999 103 V HN -0.011 nan 8.190 nan 0.000 0.424 104 P HA 0.267 nan 4.420 nan 0.000 0.276 104 P C -2.432 174.477 177.300 -0.651 0.000 1.230 104 P CA -1.645 61.295 63.100 -0.266 0.000 0.776 104 P CB 1.018 32.613 31.700 -0.176 0.000 0.888 105 P HA -0.231 nan 4.420 nan 0.000 0.216 105 P C 1.579 178.292 177.300 -0.978 0.000 1.154 105 P CA 1.497 63.659 63.100 -1.564 0.000 0.865 105 P CB 0.007 30.995 31.700 -1.187 0.000 0.789 106 E N -0.200 119.680 120.200 -0.533 0.000 2.085 106 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 106 E C 1.945 178.379 176.600 -0.278 0.000 0.994 106 E CA 1.240 57.449 56.400 -0.318 0.000 0.801 106 E CB -0.677 28.911 29.700 -0.186 0.000 0.743 106 E HN 0.223 nan 8.360 nan 0.000 0.453 107 L N 0.199 121.248 121.223 -0.289 0.000 2.056 107 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 107 L C 2.764 179.472 176.870 -0.269 0.000 1.078 107 L CA 0.601 55.316 54.840 -0.208 0.000 0.749 107 L CB -0.386 41.583 42.059 -0.150 0.000 0.901 107 L HN 0.134 nan 8.230 nan 0.000 0.433 108 L N -0.223 120.728 121.223 -0.452 0.000 2.017 108 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 108 L C 2.901 179.702 176.870 -0.115 0.000 1.073 108 L CA 1.342 55.960 54.840 -0.369 0.000 0.745 108 L CB -0.730 40.870 42.059 -0.765 0.000 0.894 108 L HN 0.220 nan 8.230 nan 0.000 0.432 109 A N -0.087 122.600 122.820 -0.222 0.000 1.940 109 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 109 A C 2.507 180.078 177.584 -0.023 0.000 1.176 109 A CA 1.780 53.815 52.037 -0.004 0.000 0.631 109 A CB -0.798 18.190 19.000 -0.019 0.000 0.814 109 A HN 0.418 nan 8.150 nan 0.000 0.446 110 A N -0.424 122.353 122.820 -0.072 0.000 1.972 110 A HA 0.209 4.529 4.320 -0.000 0.000 0.219 110 A C 2.143 179.673 177.584 -0.089 0.000 1.169 110 A CA 1.765 53.804 52.037 0.003 0.000 0.635 110 A CB -0.676 18.348 19.000 0.041 0.000 0.810 110 A HN 1.149 nan 8.150 nan 0.000 0.446 111 A N -1.894 120.656 122.820 -0.451 0.000 2.337 111 A HA 0.450 4.770 4.320 -0.000 0.000 0.227 111 A C 1.586 178.846 177.584 -0.541 0.000 1.259 111 A CA 1.015 52.326 52.037 -1.210 0.000 0.870 111 A CB -0.961 17.357 19.000 -1.137 0.000 0.927 111 A HN 1.830 nan 8.150 nan 0.000 0.497 112 G N -1.820 106.904 108.800 -0.127 0.000 2.175 112 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 112 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 112 G C -0.100 174.781 174.900 -0.031 0.000 0.982 112 G CA 0.049 45.116 45.100 -0.055 0.000 0.641 112 G HN 0.313 nan 8.290 nan 0.000 0.527 113 F N 0.927 120.970 119.950 0.154 0.000 2.385 113 F HA 0.742 5.269 4.527 -0.000 0.000 0.336 113 F C 0.580 176.518 175.800 0.230 0.000 1.100 113 F CA -1.263 56.812 58.000 0.125 0.000 1.116 113 F CB 0.931 39.960 39.000 0.048 0.000 1.166 113 F HN 0.221 nan 8.300 nan 0.000 0.511 114 F N -0.376 119.686 119.950 0.186 0.000 2.588 114 F HA 0.472 4.999 4.527 -0.000 0.000 0.314 114 F C -0.675 174.928 175.800 -0.329 0.000 1.069 114 F CA -1.165 56.759 58.000 -0.127 0.000 0.931 114 F CB 1.040 39.949 39.000 -0.152 0.000 1.260 114 F HN 0.528 nan 8.300 nan 0.000 0.465 115 H N 1.396 119.957 119.070 -0.849 0.000 2.646 115 H HA 0.157 4.713 4.556 -0.000 0.000 0.325 115 H C 0.696 175.837 175.328 -0.312 0.000 1.075 115 H CA 0.474 56.117 56.048 -0.674 0.000 1.421 115 H CB 1.930 31.162 29.762 -0.884 0.000 1.461 115 H HN 0.991 nan 8.280 nan 0.000 0.525 116 T N 0.867 115.077 114.554 -0.574 0.000 3.113 116 T HA 0.132 4.482 4.350 -0.000 0.000 0.256 116 T C 1.415 175.823 174.700 -0.487 0.000 1.131 116 T CA 0.511 62.375 62.100 -0.394 0.000 1.074 116 T CB 0.153 68.891 68.868 -0.217 0.000 0.944 116 T HN 0.858 nan 8.240 nan 0.000 0.516 117 G N 0.995 109.114 108.800 -1.136 0.000 2.175 117 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 117 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 117 G C -0.150 174.270 174.900 -0.800 0.000 0.982 117 G CA -0.016 44.551 45.100 -0.889 0.000 0.641 117 G HN 0.731 nan 8.290 nan 0.000 0.527 118 H N 0.231 119.108 119.070 -0.323 0.000 2.658 118 H HA 0.502 5.058 4.556 0.000 0.000 0.337 118 H C 0.912 176.233 175.328 -0.011 0.000 1.009 118 H CA -0.051 55.933 56.048 -0.106 0.000 1.231 118 H CB 1.614 31.316 29.762 -0.100 0.000 1.508 118 H HN 0.341 nan 8.280 nan 0.000 0.517 119 Q N 0.957 120.815 119.800 0.096 0.000 1.473 119 Q HA -0.267 4.073 4.340 -0.000 0.000 0.398 119 Q C 0.392 176.416 176.000 0.040 0.000 0.949 119 Q CA 1.956 57.776 55.803 0.028 0.000 0.671 119 Q CB -0.648 28.097 28.738 0.012 0.000 4.486 119 Q HN 0.915 nan 8.270 nan 0.000 0.628 120 D N 0.183 120.552 120.400 -0.051 0.000 2.587 120 D HA 0.164 4.804 4.640 -0.000 0.000 0.233 120 D C -0.776 175.734 176.300 0.351 0.000 1.213 120 D CA -0.107 53.817 54.000 -0.128 0.000 0.827 120 D CB -0.139 40.413 40.800 -0.412 0.000 1.006 120 D HN 0.260 nan 8.370 nan 0.000 0.490 121 K N 0.413 120.991 120.400 0.297 0.000 2.339 121 K HA 0.364 4.684 4.320 -0.000 0.000 0.286 121 K C 0.124 176.854 176.600 0.215 0.000 1.050 121 K CA -0.545 55.865 56.287 0.206 0.000 0.956 121 K CB 1.888 34.420 32.500 0.055 0.000 0.990 121 K HN 0.148 nan 8.250 nan 0.000 0.475 122 V N 0.224 120.228 119.914 0.149 0.000 3.001 122 V HA 0.636 4.756 4.120 -0.000 0.000 0.314 122 V C -0.722 175.259 176.094 -0.189 0.000 1.099 122 V CA -1.166 61.102 62.300 -0.055 0.000 0.989 122 V CB 2.063 33.919 31.823 0.055 0.000 1.040 122 V HN 0.710 nan 8.190 nan 0.000 0.434 123 R N 1.191 121.413 120.500 -0.464 0.000 2.750 123 R HA 0.615 4.955 4.340 -0.000 0.000 0.281 123 R C -1.041 175.225 176.300 -0.057 0.000 0.972 123 R CA -0.473 55.413 56.100 -0.356 0.000 0.912 123 R CB 1.962 31.865 30.300 -0.661 0.000 1.187 123 R HN 1.016 nan 8.270 nan 0.000 0.464 124 C N 4.183 123.543 119.300 0.100 0.000 2.632 124 C HA 0.134 4.594 4.460 -0.000 0.000 0.415 124 C C 2.012 177.167 174.990 0.276 0.000 1.332 124 C CA -0.546 58.499 59.018 0.045 0.000 1.874 124 C CB -1.071 26.597 27.740 -0.120 0.000 2.596 124 C HN 0.922 nan 8.230 nan 0.000 0.590 125 F N 4.309 124.448 119.950 0.315 0.000 2.269 125 F HA 0.036 4.563 4.527 -0.000 0.000 0.301 125 F C 1.339 177.336 175.800 0.328 0.000 1.082 125 F CA 1.175 59.436 58.000 0.435 0.000 1.360 125 F CB -0.819 38.280 39.000 0.164 0.000 1.041 125 F HN 0.586 nan 8.300 nan 0.000 0.512 126 F N 1.246 120.624 119.950 -0.953 0.000 2.222 126 F HA 0.014 4.541 4.527 -0.000 0.000 0.285 126 F C 2.536 178.215 175.800 -0.201 0.000 1.068 126 F CA 1.246 58.807 58.000 -0.733 0.000 1.265 126 F CB -0.591 37.884 39.000 -0.876 0.000 1.087 126 F HN 0.192 nan 8.300 nan 0.000 0.511 127 C N -1.685 117.707 119.300 0.152 0.000 2.697 127 C HA 0.224 4.684 4.460 -0.000 0.000 0.267 127 C C 1.511 176.572 174.990 0.118 0.000 1.278 127 C CA 0.201 59.313 59.018 0.157 0.000 1.708 127 C CB -1.671 26.202 27.740 0.222 0.000 1.860 127 C HN 0.737 nan 8.230 nan 0.000 0.589 128 Y N 0.794 121.079 120.300 -0.025 0.000 4.545 128 Y HA -0.217 4.333 4.550 -0.000 0.000 0.306 128 Y C 1.067 176.904 175.900 -0.106 0.000 1.060 128 Y CA 0.928 59.047 58.100 0.032 0.000 1.834 128 Y CB -1.538 36.900 38.460 -0.036 0.000 1.008 128 Y HN 0.556 nan 8.280 nan 0.000 0.436 129 G N 1.662 110.209 108.800 -0.421 0.000 2.272 129 G HA2 0.383 4.343 3.960 -0.000 0.000 0.247 129 G HA3 0.383 4.343 3.960 -0.000 0.000 0.247 129 G C 0.571 175.171 174.900 -0.499 0.000 1.272 129 G CA 0.309 44.754 45.100 -1.092 0.000 0.921 129 G HN 0.930 nan 8.290 nan 0.000 0.495 130 G N 0.924 109.644 108.800 -0.133 0.000 2.356 130 G HA2 0.585 4.545 3.960 -0.000 0.000 0.322 130 G HA3 0.585 4.545 3.960 -0.000 0.000 0.322 130 G C -0.544 174.412 174.900 0.093 0.000 1.125 130 G CA -0.650 44.429 45.100 -0.034 0.000 0.885 130 G HN 0.628 nan 8.290 nan 0.000 0.467 131 L N 1.234 122.455 121.223 -0.004 0.000 2.401 131 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 131 L C -0.020 176.759 176.870 -0.152 0.000 0.991 131 L CA -0.830 53.880 54.840 -0.218 0.000 0.818 131 L CB 2.482 44.295 42.059 -0.410 0.000 1.321 131 L HN 0.830 nan 8.230 nan 0.000 0.413 132 Q N -0.209 119.390 119.800 -0.335 0.000 2.857 132 Q HA 0.547 4.887 4.340 -0.000 0.000 0.319 132 Q C -0.576 175.231 176.000 -0.322 0.000 0.963 132 Q CA -0.895 54.813 55.803 -0.158 0.000 0.770 132 Q CB 1.829 30.535 28.738 -0.053 0.000 1.492 132 Q HN 0.426 nan 8.270 nan 0.000 0.493 133 S N -0.812 114.827 115.700 -0.102 0.000 3.631 133 S HA -0.162 4.308 4.470 -0.000 0.000 0.366 133 S C -0.974 173.566 174.600 -0.101 0.000 0.993 133 S CA 0.774 58.917 58.200 -0.094 0.000 1.167 133 S CB -1.701 61.420 63.200 -0.133 0.000 0.909 133 S HN 0.455 nan 8.310 nan 0.000 0.478 134 W N 2.073 123.366 121.300 -0.012 0.000 2.223 134 W HA 0.391 5.052 4.660 0.000 0.000 0.334 134 W C 0.822 177.357 176.519 0.026 0.000 1.334 134 W CA -0.106 57.258 57.345 0.033 0.000 1.246 134 W CB 0.429 29.955 29.460 0.111 0.000 1.184 134 W HN -0.003 nan 8.180 nan 0.000 0.563 135 K N 2.980 123.524 120.400 0.241 0.000 2.203 135 K HA 0.338 4.658 4.320 -0.000 0.000 0.251 135 K C -0.138 176.566 176.600 0.173 0.000 0.944 135 K CA -1.543 54.835 56.287 0.153 0.000 0.829 135 K CB 1.524 34.078 32.500 0.090 0.000 1.125 135 K HN 0.465 nan 8.250 nan 0.000 0.430 136 R N 0.165 120.737 120.500 0.121 0.000 2.494 136 R HA -0.039 4.301 4.340 -0.000 0.000 0.291 136 R C 0.725 177.091 176.300 0.110 0.000 0.953 136 R CA 1.947 58.110 56.100 0.105 0.000 1.098 136 R CB -0.314 30.029 30.300 0.071 0.000 0.911 136 R HN 0.917 nan 8.270 nan 0.000 0.407 137 G N 3.050 111.920 108.800 0.118 0.000 2.217 137 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 137 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 137 G C -0.325 174.670 174.900 0.158 0.000 0.990 137 G CA 0.164 45.334 45.100 0.117 0.000 0.627 137 G HN 0.687 nan 8.290 nan 0.000 0.522 138 D N 1.181 121.707 120.400 0.211 0.000 2.455 138 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 138 D C 0.078 176.560 176.300 0.303 0.000 1.138 138 D CA 0.441 54.616 54.000 0.292 0.000 0.877 138 D CB 1.135 42.206 40.800 0.450 0.000 1.187 138 D HN 0.356 nan 8.370 nan 0.000 0.451 139 D N 2.224 122.813 120.400 0.315 0.000 2.392 139 D HA 0.247 4.887 4.640 -0.000 0.000 0.228 139 D C -1.874 174.681 176.300 0.425 0.000 1.074 139 D CA -2.017 52.171 54.000 0.314 0.000 0.838 139 D CB 1.592 42.571 40.800 0.298 0.000 1.067 139 D HN -0.061 nan 8.370 nan 0.000 0.511 140 P HA -0.136 nan 4.420 nan 0.000 0.216 140 P C 0.883 178.541 177.300 0.598 0.000 1.154 140 P CA 1.225 64.599 63.100 0.457 0.000 0.865 140 P CB 0.064 31.835 31.700 0.118 0.000 0.789 141 W N -0.586 120.997 121.300 0.471 0.000 2.358 141 W HA -0.155 4.505 4.660 -0.000 0.000 0.303 141 W C 2.491 179.315 176.519 0.509 0.000 1.208 141 W CA 1.385 58.998 57.345 0.446 0.000 1.274 141 W CB -1.302 28.309 29.460 0.252 0.000 1.138 141 W HN -0.093 nan 8.180 nan 0.000 0.515 142 T N 0.086 115.037 114.554 0.661 0.000 2.746 142 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 142 T C 1.473 176.353 174.700 0.299 0.000 1.039 142 T CA 1.502 63.844 62.100 0.404 0.000 1.142 142 T CB -0.295 68.738 68.868 0.275 0.000 0.866 142 T HN 0.063 nan 8.240 nan 0.000 0.444 143 E N 0.562 121.003 120.200 0.403 0.000 2.072 143 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 143 E C 1.960 178.879 176.600 0.532 0.000 0.985 143 E CA 1.069 57.694 56.400 0.375 0.000 0.801 143 E CB -0.506 29.424 29.700 0.383 0.000 0.750 143 E HN 0.684 nan 8.360 nan 0.000 0.452 144 H N 0.327 119.802 119.070 0.675 0.000 2.319 144 H HA -0.141 4.415 4.556 0.000 0.000 0.297 144 H C 1.986 177.632 175.328 0.529 0.000 1.097 144 H CA 1.616 58.125 56.048 0.768 0.000 1.285 144 H CB 0.206 30.384 29.762 0.695 0.000 1.368 144 H HN 0.204 nan 8.280 nan 0.000 0.495 145 A N 0.639 123.803 122.820 0.573 0.000 1.929 145 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 145 A C 2.204 179.901 177.584 0.188 0.000 1.176 145 A CA 1.241 53.498 52.037 0.366 0.000 0.628 145 A CB -0.229 18.950 19.000 0.300 0.000 0.816 145 A HN 0.363 nan 8.150 nan 0.000 0.444 146 K N -1.382 118.943 120.400 -0.125 0.000 2.009 146 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 146 K C 1.759 178.051 176.600 -0.514 0.000 1.049 146 K CA 1.994 57.903 56.287 -0.631 0.000 0.929 146 K CB -0.253 31.642 32.500 -1.008 0.000 0.714 146 K HN 0.767 nan 8.250 nan 0.000 0.440 147 W N -1.076 120.089 121.300 -0.225 0.000 2.762 147 W HA 0.121 4.781 4.660 -0.000 0.000 0.265 147 W C 0.251 176.418 176.519 -0.588 0.000 1.263 147 W CA -0.441 56.562 57.345 -0.570 0.000 1.411 147 W CB 0.455 29.280 29.460 -1.058 0.000 1.065 147 W HN -0.120 nan 8.180 nan 0.000 0.609 148 F N 0.656 120.890 119.950 0.474 0.000 2.577 148 F HA 0.332 4.859 4.527 -0.000 0.000 0.342 148 F C -1.789 174.212 175.800 0.335 0.000 1.479 148 F CA -2.925 55.318 58.000 0.406 0.000 1.110 148 F CB -0.189 39.098 39.000 0.478 0.000 1.306 148 F HN -0.264 nan 8.300 nan 0.000 0.554 149 P HA -0.066 nan 4.420 nan 0.000 0.225 149 P C 1.528 178.916 177.300 0.147 0.000 1.148 149 P CA 1.085 64.298 63.100 0.188 0.000 0.779 149 P CB 0.316 31.978 31.700 -0.063 0.000 0.780 150 G N -0.685 108.228 108.800 0.188 0.000 2.985 150 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 150 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 150 G C 0.350 175.354 174.900 0.173 0.000 1.165 150 G CA -0.187 45.003 45.100 0.149 0.000 0.776 150 G HN 0.377 nan 8.290 nan 0.000 0.541 151 C N 1.233 120.674 119.300 0.235 0.000 2.633 151 C HA 0.198 4.658 4.460 -0.000 0.000 0.415 151 C C 2.000 177.035 174.990 0.074 0.000 1.393 151 C CA -0.079 59.074 59.018 0.225 0.000 1.700 151 C CB -0.123 27.807 27.740 0.317 0.000 2.541 151 C HN 0.654 nan 8.230 nan 0.000 0.603 152 Q N 3.257 123.060 119.800 0.005 0.000 2.172 152 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 152 Q C 1.593 177.386 176.000 -0.345 0.000 0.964 152 Q CA 1.454 57.149 55.803 -0.181 0.000 0.855 152 Q CB -0.099 28.526 28.738 -0.188 0.000 0.918 152 Q HN 0.967 nan 8.270 nan 0.000 0.444 153 F N 1.427 120.987 119.950 -0.650 0.000 2.102 153 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 153 F C 1.887 177.596 175.800 -0.153 0.000 1.105 153 F CA 1.074 58.824 58.000 -0.417 0.000 1.239 153 F CB -0.333 38.461 39.000 -0.343 0.000 0.991 153 F HN 0.065 nan 8.300 nan 0.000 0.474 154 L N 0.216 121.313 121.223 -0.210 0.000 2.013 154 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 154 L C 2.232 178.941 176.870 -0.269 0.000 1.073 154 L CA 1.909 56.606 54.840 -0.238 0.000 0.753 154 L CB -1.229 40.749 42.059 -0.134 0.000 0.890 154 L HN 0.352 nan 8.230 nan 0.000 0.432 155 L N -0.427 120.688 121.223 -0.180 0.000 2.017 155 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 155 L C 2.702 179.446 176.870 -0.210 0.000 1.073 155 L CA 1.899 56.650 54.840 -0.148 0.000 0.745 155 L CB -0.796 41.211 42.059 -0.087 0.000 0.894 155 L HN 0.301 nan 8.230 nan 0.000 0.432 156 R N -0.680 119.672 120.500 -0.247 0.000 2.096 156 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 156 R C 2.248 178.357 176.300 -0.319 0.000 1.127 156 R CA 1.878 57.834 56.100 -0.239 0.000 0.968 156 R CB -0.582 29.592 30.300 -0.210 0.000 0.861 156 R HN 0.489 nan 8.270 nan 0.000 0.440 157 S N -0.238 115.165 115.700 -0.495 0.000 2.406 157 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 157 S C 1.198 175.404 174.600 -0.657 0.000 1.030 157 S CA 0.930 58.759 58.200 -0.617 0.000 0.958 157 S CB 0.145 62.801 63.200 -0.906 0.000 0.811 157 S HN 0.212 nan 8.310 nan 0.000 0.489 158 K N 0.092 120.107 120.400 -0.641 0.000 2.435 158 K HA 0.364 4.684 4.320 -0.000 0.000 0.199 158 K C 0.941 177.345 176.600 -0.327 0.000 1.153 158 K CA 0.650 56.539 56.287 -0.664 0.000 0.974 158 K CB 0.207 32.121 32.500 -0.976 0.000 0.997 158 K HN 0.363 nan 8.250 nan 0.000 0.547 159 G N 1.977 110.650 108.800 -0.211 0.000 2.730 159 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 159 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 159 G C 0.255 175.145 174.900 -0.016 0.000 1.343 159 G CA 0.053 45.094 45.100 -0.099 0.000 0.826 159 G HN 0.099 nan 8.290 nan 0.000 0.582 160 Q N -0.191 119.602 119.800 -0.010 0.000 2.119 160 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 160 Q C 2.383 178.401 176.000 0.030 0.000 0.972 160 Q CA 2.558 58.366 55.803 0.009 0.000 0.847 160 Q CB -0.201 28.533 28.738 -0.007 0.000 0.903 160 Q HN 0.791 nan 8.270 nan 0.000 0.433 161 E N -1.326 118.892 120.200 0.030 0.000 2.077 161 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 161 E C 1.703 178.337 176.600 0.057 0.000 0.989 161 E CA 1.136 57.555 56.400 0.032 0.000 0.800 161 E CB -0.311 29.404 29.700 0.024 0.000 0.746 161 E HN 0.558 nan 8.360 nan 0.000 0.452 162 Y N 1.074 121.349 120.300 -0.040 0.000 2.128 162 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 162 Y C 1.891 177.794 175.900 0.006 0.000 1.154 162 Y CA 2.047 60.127 58.100 -0.034 0.000 1.149 162 Y CB -0.140 38.268 38.460 -0.087 0.000 0.976 162 Y HN 0.047 nan 8.280 nan 0.000 0.505 163 I N 0.132 120.759 120.570 0.096 0.000 2.202 163 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 163 I C 1.930 178.072 176.117 0.040 0.000 1.091 163 I CA 1.445 62.785 61.300 0.065 0.000 1.368 163 I CB -0.577 37.488 38.000 0.108 0.000 1.058 163 I HN 0.247 nan 8.210 nan 0.000 0.410 164 N N 1.131 119.840 118.700 0.015 0.000 2.104 164 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 164 N C 1.632 177.154 175.510 0.020 0.000 1.024 164 N CA 1.511 54.570 53.050 0.014 0.000 0.853 164 N CB -0.767 37.719 38.487 -0.001 0.000 1.008 164 N HN 0.315 nan 8.380 nan 0.000 0.424 165 N N 0.741 119.424 118.700 -0.028 0.000 2.104 165 N HA -0.031 4.709 4.740 -0.000 0.000 0.190 165 N C 1.565 177.049 175.510 -0.043 0.000 1.024 165 N CA 0.828 53.853 53.050 -0.042 0.000 0.853 165 N CB -0.191 38.253 38.487 -0.071 0.000 1.008 165 N HN 0.243 nan 8.380 nan 0.000 0.424 166 I N -0.307 120.188 120.570 -0.125 0.000 2.286 166 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 166 I C 1.825 177.836 176.117 -0.177 0.000 1.115 166 I CA 1.057 62.253 61.300 -0.173 0.000 1.392 166 I CB -0.347 37.423 38.000 -0.382 0.000 1.065 166 I HN 0.379 nan 8.210 nan 0.000 0.418 167 H N 0.018 119.010 119.070 -0.129 0.000 2.502 167 H HA 0.029 4.585 4.556 -0.000 0.000 0.283 167 H C 2.269 177.580 175.328 -0.029 0.000 1.015 167 H CA 1.001 56.990 56.048 -0.099 0.000 1.298 167 H CB 0.327 30.031 29.762 -0.098 0.000 1.411 167 H HN 0.348 nan 8.280 nan 0.000 0.556 168 L N 0.321 121.590 121.223 0.077 0.000 2.162 168 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 168 L C 2.810 179.695 176.870 0.024 0.000 1.086 168 L CA 1.339 56.204 54.840 0.041 0.000 0.778 168 L CB -0.290 41.782 42.059 0.023 0.000 0.928 168 L HN 0.296 nan 8.230 nan 0.000 0.446 169 T N -3.574 111.003 114.554 0.038 0.000 2.857 169 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 169 T C 0.927 175.573 174.700 -0.089 0.000 1.048 169 T CA 0.446 62.530 62.100 -0.027 0.000 1.139 169 T CB -0.408 68.427 68.868 -0.055 0.000 0.874 169 T HN 0.179 nan 8.240 nan 0.000 0.455 170 H N 0.000 118.993 119.070 -0.128 0.000 2.539 170 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 170 H CA 0.000 55.959 56.048 -0.148 0.000 1.023 170 H CB 0.000 29.617 29.762 -0.242 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496