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 2i3h_1_B DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH LTHSL 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 0.000 174.591 174.900 -0.516 0.000 0.946 78 G CA 0.000 44.963 45.100 -0.229 0.000 0.502 79 P HA 0.384 nan 4.420 nan 0.000 0.267 79 P C 0.845 177.880 177.300 -0.442 0.000 1.205 79 P CA 0.557 63.135 63.100 -0.870 0.000 0.765 79 P CB 1.375 32.812 31.700 -0.438 0.000 0.828 80 A N 3.081 125.663 122.820 -0.396 0.000 1.898 80 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 80 A C 0.744 177.997 177.584 -0.553 0.000 1.181 80 A CA 1.066 52.866 52.037 -0.394 0.000 0.620 80 A CB -0.720 18.154 19.000 -0.209 0.000 0.819 80 A HN 0.545 nan 8.150 nan 0.000 0.442 81 F N -0.985 119.013 119.950 0.080 0.000 2.710 81 F HA 0.315 4.842 4.527 -0.000 0.000 0.345 81 F C -1.889 173.966 175.800 0.092 0.000 1.362 81 F CA -1.705 56.346 58.000 0.084 0.000 1.175 81 F CB 1.583 40.647 39.000 0.106 0.000 1.561 81 F HN 0.040 nan 8.300 nan 0.000 0.593 82 P HA -0.146 nan 4.420 nan 0.000 0.218 82 P C 1.871 179.219 177.300 0.079 0.000 1.148 82 P CA 1.453 64.642 63.100 0.149 0.000 0.822 82 P CB 0.204 31.940 31.700 0.060 0.000 0.784 83 G N -0.392 108.426 108.800 0.030 0.000 2.462 83 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 83 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 83 G C 1.295 176.107 174.900 -0.146 0.000 1.121 83 G CA 0.525 45.594 45.100 -0.052 0.000 0.758 83 G HN 0.159 nan 8.290 nan 0.000 0.559 84 M N 1.706 121.197 119.600 -0.182 0.000 2.581 84 M HA 0.178 4.658 4.480 -0.000 0.000 0.224 84 M C 2.309 178.278 176.300 -0.551 0.000 1.171 84 M CA -0.169 54.922 55.300 -0.348 0.000 0.993 84 M CB -0.159 32.076 32.600 -0.608 0.000 1.685 84 M HN 0.216 nan 8.290 nan 0.000 0.479 85 G N -0.107 108.352 108.800 -0.568 0.000 2.509 85 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 85 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 85 G C 0.807 175.330 174.900 -0.629 0.000 1.124 85 G CA 0.237 44.733 45.100 -1.006 0.000 0.776 85 G HN 0.494 nan 8.290 nan 0.000 0.547 86 S N 0.085 115.562 115.700 -0.372 0.000 2.448 86 S HA 0.162 4.632 4.470 -0.000 0.000 0.279 86 S C 1.198 175.673 174.600 -0.209 0.000 1.195 86 S CA -0.179 57.886 58.200 -0.225 0.000 1.051 86 S CB 1.292 64.405 63.200 -0.146 0.000 0.948 86 S HN 0.464 nan 8.310 nan 0.000 0.493 87 E N 3.568 123.678 120.200 -0.151 0.000 2.118 87 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 87 E C 1.479 178.051 176.600 -0.047 0.000 0.992 87 E CA 1.388 57.738 56.400 -0.085 0.000 0.804 87 E CB -0.012 29.671 29.700 -0.029 0.000 0.741 87 E HN 0.887 nan 8.360 nan 0.000 0.458 88 E N 0.097 120.268 120.200 -0.048 0.000 2.085 88 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 88 E C 2.157 178.743 176.600 -0.024 0.000 0.994 88 E CA 0.909 57.292 56.400 -0.029 0.000 0.801 88 E CB -0.068 29.613 29.700 -0.032 0.000 0.743 88 E HN 0.229 nan 8.360 nan 0.000 0.453 89 L N 1.136 122.325 121.223 -0.056 0.000 2.109 89 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 89 L C 2.224 179.073 176.870 -0.035 0.000 1.086 89 L CA 1.423 56.225 54.840 -0.063 0.000 0.760 89 L CB -0.127 41.862 42.059 -0.116 0.000 0.910 89 L HN -0.042 nan 8.230 nan 0.000 0.437 90 R N -1.208 119.277 120.500 -0.024 0.000 2.081 90 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 90 R C 2.115 178.572 176.300 0.261 0.000 1.131 90 R CA 1.544 57.709 56.100 0.108 0.000 0.960 90 R CB -0.773 29.604 30.300 0.130 0.000 0.856 90 R HN 0.257 nan 8.270 nan 0.000 0.436 91 L N 0.972 122.301 121.223 0.177 0.000 2.046 91 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 91 L C 2.292 179.308 176.870 0.243 0.000 1.077 91 L CA 1.834 56.793 54.840 0.198 0.000 0.747 91 L CB -0.711 41.370 42.059 0.037 0.000 0.896 91 L HN 0.135 nan 8.230 nan 0.000 0.432 92 A N -0.932 121.974 122.820 0.143 0.000 1.940 92 A HA -0.250 4.069 4.320 -0.000 0.000 0.219 92 A C 2.467 180.187 177.584 0.226 0.000 1.176 92 A CA 2.042 54.160 52.037 0.134 0.000 0.631 92 A CB -1.137 17.890 19.000 0.045 0.000 0.814 92 A HN 0.671 nan 8.150 nan 0.000 0.446 93 S N -1.072 114.733 115.700 0.174 0.000 2.442 93 S HA -0.083 4.387 4.470 -0.000 0.000 0.236 93 S C 1.191 175.841 174.600 0.084 0.000 1.007 93 S CA 1.037 59.316 58.200 0.131 0.000 0.965 93 S CB -0.763 62.437 63.200 -0.001 0.000 0.773 93 S HN 0.399 nan 8.310 nan 0.000 0.504 94 F N 2.108 122.142 119.950 0.139 0.000 2.769 94 F HA 0.221 4.748 4.527 -0.000 0.000 0.304 94 F C 1.700 177.524 175.800 0.040 0.000 1.158 94 F CA -0.721 57.271 58.000 -0.013 0.000 1.398 94 F CB -0.942 37.893 39.000 -0.275 0.000 1.094 94 F HN 0.388 nan 8.300 nan 0.000 0.553 95 Y N 0.342 120.751 120.300 0.180 0.000 2.315 95 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 95 Y C 1.335 177.324 175.900 0.149 0.000 1.154 95 Y CA 1.307 59.486 58.100 0.132 0.000 1.229 95 Y CB -0.716 37.793 38.460 0.082 0.000 0.980 95 Y HN 0.192 nan 8.280 nan 0.000 0.540 96 D N -1.258 118.745 120.400 -0.660 0.000 2.593 96 D HA -0.055 4.585 4.640 -0.000 0.000 0.241 96 D C -0.092 176.149 176.300 -0.099 0.000 1.257 96 D CA -0.673 53.056 54.000 -0.452 0.000 0.828 96 D CB -1.157 39.180 40.800 -0.771 0.000 1.049 96 D HN 0.572 nan 8.370 nan 0.000 0.490 97 W N 2.477 123.596 121.300 -0.301 0.000 2.257 97 W HA 0.130 4.790 4.660 -0.000 0.000 0.337 97 W C -2.208 174.204 176.519 -0.180 0.000 1.321 97 W CA -1.171 55.962 57.345 -0.352 0.000 1.267 97 W CB 0.588 29.961 29.460 -0.145 0.000 1.187 97 W HN -0.081 nan 8.180 nan 0.000 0.565 98 P HA -0.095 nan 4.420 nan 0.000 0.266 98 P C 0.747 177.848 177.300 -0.332 0.000 1.195 98 P CA 0.467 63.324 63.100 -0.404 0.000 0.768 98 P CB 0.531 31.941 31.700 -0.484 0.000 0.838 99 L N 1.620 122.745 121.223 -0.164 0.000 2.465 99 L HA -0.086 4.254 4.340 -0.000 0.000 0.224 99 L C 1.819 178.626 176.870 -0.104 0.000 1.145 99 L CA 1.504 56.289 54.840 -0.093 0.000 0.834 99 L CB -1.082 40.949 42.059 -0.047 0.000 0.944 99 L HN 0.483 nan 8.230 nan 0.000 0.451 100 T N -3.037 111.427 114.554 -0.151 0.000 3.100 100 T HA 0.294 4.644 4.350 -0.000 0.000 0.253 100 T C 0.939 175.547 174.700 -0.154 0.000 1.118 100 T CA 0.167 62.192 62.100 -0.126 0.000 1.058 100 T CB -0.031 68.767 68.868 -0.117 0.000 0.953 100 T HN 0.196 nan 8.240 nan 0.000 0.515 101 A N 1.535 124.192 122.820 -0.272 0.000 2.406 101 A HA 0.372 4.692 4.320 -0.000 0.000 0.243 101 A C 0.898 178.464 177.584 -0.031 0.000 1.082 101 A CA -0.431 51.431 52.037 -0.291 0.000 0.786 101 A CB 0.321 18.819 19.000 -0.837 0.000 1.029 101 A HN 0.506 nan 8.150 nan 0.000 0.495 102 E N -0.175 120.070 120.200 0.075 0.000 2.562 102 E HA 0.240 4.590 4.350 -0.000 0.000 0.214 102 E C -0.982 175.707 176.600 0.149 0.000 0.979 102 E CA 0.124 56.589 56.400 0.108 0.000 1.002 102 E CB 0.932 30.692 29.700 0.099 0.000 1.048 102 E HN 0.331 nan 8.360 nan 0.000 0.488 103 V N 3.394 123.433 119.914 0.208 0.000 2.638 103 V HA 0.295 4.415 4.120 -0.000 0.000 0.306 103 V C -2.464 173.634 176.094 0.007 0.000 1.052 103 V CA -2.109 60.243 62.300 0.087 0.000 0.885 103 V CB 2.287 34.117 31.823 0.012 0.000 0.999 103 V HN -0.009 nan 8.190 nan 0.000 0.424 104 P HA 0.271 nan 4.420 nan 0.000 0.276 104 P C -2.436 174.467 177.300 -0.661 0.000 1.230 104 P CA -1.673 61.265 63.100 -0.270 0.000 0.776 104 P CB 1.054 32.645 31.700 -0.181 0.000 0.888 105 P HA -0.229 nan 4.420 nan 0.000 0.216 105 P C 1.533 178.245 177.300 -0.981 0.000 1.154 105 P CA 1.620 63.799 63.100 -1.535 0.000 0.865 105 P CB 0.009 31.021 31.700 -1.147 0.000 0.789 106 E N -0.408 119.469 120.200 -0.538 0.000 2.085 106 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 106 E C 1.873 178.297 176.600 -0.293 0.000 0.994 106 E CA 1.102 57.305 56.400 -0.327 0.000 0.801 106 E CB -0.544 29.038 29.700 -0.196 0.000 0.743 106 E HN 0.162 nan 8.360 nan 0.000 0.453 107 L N 0.339 121.380 121.223 -0.303 0.000 2.109 107 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 107 L C 2.600 179.300 176.870 -0.282 0.000 1.086 107 L CA 0.584 55.289 54.840 -0.224 0.000 0.760 107 L CB -0.325 41.635 42.059 -0.165 0.000 0.910 107 L HN 0.238 nan 8.230 nan 0.000 0.437 108 L N -0.165 120.780 121.223 -0.463 0.000 2.017 108 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 108 L C 2.903 179.699 176.870 -0.124 0.000 1.073 108 L CA 1.318 55.935 54.840 -0.371 0.000 0.745 108 L CB -0.710 40.891 42.059 -0.763 0.000 0.894 108 L HN 0.217 nan 8.230 nan 0.000 0.432 109 A N -0.093 122.579 122.820 -0.246 0.000 1.933 109 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 109 A C 2.494 180.057 177.584 -0.034 0.000 1.175 109 A CA 1.733 53.758 52.037 -0.020 0.000 0.628 109 A CB -0.766 18.209 19.000 -0.041 0.000 0.814 109 A HN 0.417 nan 8.150 nan 0.000 0.444 110 A N -0.473 122.291 122.820 -0.093 0.000 2.019 110 A HA 0.233 4.553 4.320 -0.000 0.000 0.219 110 A C 2.114 179.619 177.584 -0.132 0.000 1.164 110 A CA 1.695 53.715 52.037 -0.029 0.000 0.644 110 A CB -0.631 18.369 19.000 -0.000 0.000 0.805 110 A HN 1.125 nan 8.150 nan 0.000 0.449 111 A N -1.892 120.640 122.820 -0.480 0.000 2.337 111 A HA 0.453 4.773 4.320 -0.000 0.000 0.227 111 A C 1.585 178.758 177.584 -0.686 0.000 1.259 111 A CA 1.002 52.262 52.037 -1.295 0.000 0.870 111 A CB -0.920 17.363 19.000 -1.194 0.000 0.927 111 A HN 1.802 nan 8.150 nan 0.000 0.497 112 G N -1.768 106.951 108.800 -0.134 0.000 2.175 112 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 112 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 112 G C -0.100 174.840 174.900 0.066 0.000 0.982 112 G CA 0.054 45.155 45.100 0.001 0.000 0.641 112 G HN 0.312 nan 8.290 nan 0.000 0.527 113 F N 0.999 121.089 119.950 0.234 0.000 2.385 113 F HA 0.736 5.263 4.527 -0.000 0.000 0.336 113 F C 0.592 176.566 175.800 0.291 0.000 1.100 113 F CA -1.272 56.854 58.000 0.209 0.000 1.116 113 F CB 0.891 39.972 39.000 0.136 0.000 1.166 113 F HN 0.225 nan 8.300 nan 0.000 0.511 114 F N -0.368 119.729 119.950 0.244 0.000 2.603 114 F HA 0.485 5.012 4.527 -0.000 0.000 0.317 114 F C -0.734 174.900 175.800 -0.275 0.000 1.066 114 F CA -1.170 56.795 58.000 -0.059 0.000 0.941 114 F CB 1.096 40.028 39.000 -0.113 0.000 1.291 114 F HN 0.527 nan 8.300 nan 0.000 0.472 115 H N 1.100 119.686 119.070 -0.807 0.000 2.610 115 H HA 0.201 4.756 4.556 -0.000 0.000 0.336 115 H C 0.457 175.580 175.328 -0.341 0.000 1.087 115 H CA 0.314 55.955 56.048 -0.680 0.000 1.405 115 H CB 1.877 31.080 29.762 -0.932 0.000 1.460 115 H HN 0.964 nan 8.280 nan 0.000 0.538 116 T N 0.844 115.053 114.554 -0.575 0.000 3.107 116 T HA 0.188 4.538 4.350 -0.000 0.000 0.249 116 T C 1.356 175.652 174.700 -0.673 0.000 1.096 116 T CA 0.292 62.113 62.100 -0.466 0.000 1.012 116 T CB 0.212 68.900 68.868 -0.300 0.000 0.977 116 T HN 0.846 nan 8.240 nan 0.000 0.527 117 G N 1.309 109.332 108.800 -1.295 0.000 2.157 117 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.248 117 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.248 117 G C -0.230 174.125 174.900 -0.908 0.000 0.979 117 G CA -0.065 44.395 45.100 -1.067 0.000 0.650 117 G HN 0.721 nan 8.290 nan 0.000 0.529 118 H N -0.041 118.855 119.070 -0.289 0.000 2.689 118 H HA 0.534 5.090 4.556 0.000 0.000 0.346 118 H C 0.893 176.226 175.328 0.008 0.000 1.037 118 H CA 0.039 56.034 56.048 -0.088 0.000 1.234 118 H CB 1.619 31.329 29.762 -0.086 0.000 1.572 118 H HN 0.357 nan 8.280 nan 0.000 0.524 119 Q N 0.883 120.752 119.800 0.115 0.000 1.473 119 Q HA -0.262 4.078 4.340 -0.000 0.000 0.398 119 Q C 0.358 176.365 176.000 0.010 0.000 0.949 119 Q CA 1.991 57.807 55.803 0.023 0.000 0.671 119 Q CB -0.658 28.083 28.738 0.005 0.000 4.486 119 Q HN 0.904 nan 8.270 nan 0.000 0.628 120 D N 0.100 120.449 120.400 -0.085 0.000 2.587 120 D HA 0.166 4.806 4.640 -0.000 0.000 0.233 120 D C -0.788 175.701 176.300 0.315 0.000 1.213 120 D CA -0.117 53.772 54.000 -0.185 0.000 0.827 120 D CB -0.121 40.401 40.800 -0.463 0.000 1.006 120 D HN 0.260 nan 8.370 nan 0.000 0.490 121 K N 0.474 121.040 120.400 0.276 0.000 2.339 121 K HA 0.350 4.670 4.320 -0.000 0.000 0.286 121 K C 0.160 176.891 176.600 0.217 0.000 1.050 121 K CA -0.498 55.909 56.287 0.200 0.000 0.956 121 K CB 1.802 34.341 32.500 0.064 0.000 0.990 121 K HN 0.152 nan 8.250 nan 0.000 0.475 122 V N 0.284 120.286 119.914 0.147 0.000 3.074 122 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 122 V C -0.670 175.310 176.094 -0.190 0.000 1.117 122 V CA -1.151 61.118 62.300 -0.053 0.000 1.014 122 V CB 2.087 33.950 31.823 0.068 0.000 1.057 122 V HN 0.706 nan 8.190 nan 0.000 0.438 123 R N 0.914 121.147 120.500 -0.445 0.000 2.744 123 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 123 R C -1.180 175.116 176.300 -0.007 0.000 0.977 123 R CA -0.467 55.437 56.100 -0.326 0.000 0.906 123 R CB 1.976 31.905 30.300 -0.618 0.000 1.197 123 R HN 1.011 nan 8.270 nan 0.000 0.463 124 C N 3.872 123.274 119.300 0.170 0.000 2.585 124 C HA 0.159 4.619 4.460 -0.000 0.000 0.406 124 C C 2.020 177.214 174.990 0.341 0.000 1.312 124 C CA -0.554 58.561 59.018 0.162 0.000 1.924 124 C CB -1.052 26.681 27.740 -0.012 0.000 2.578 124 C HN 0.913 nan 8.230 nan 0.000 0.580 125 F N 4.205 124.373 119.950 0.363 0.000 2.269 125 F HA 0.044 4.571 4.527 -0.000 0.000 0.301 125 F C 1.336 177.326 175.800 0.316 0.000 1.082 125 F CA 1.130 59.393 58.000 0.439 0.000 1.360 125 F CB -0.797 38.301 39.000 0.163 0.000 1.041 125 F HN 0.586 nan 8.300 nan 0.000 0.512 126 F N 1.206 120.593 119.950 -0.939 0.000 2.222 126 F HA 0.012 4.539 4.527 -0.000 0.000 0.285 126 F C 2.515 178.200 175.800 -0.191 0.000 1.068 126 F CA 1.282 58.849 58.000 -0.722 0.000 1.265 126 F CB -0.535 37.957 39.000 -0.847 0.000 1.087 126 F HN 0.195 nan 8.300 nan 0.000 0.511 127 C N -1.863 117.522 119.300 0.142 0.000 2.791 127 C HA 0.245 4.705 4.460 -0.000 0.000 0.270 127 C C 1.451 176.506 174.990 0.107 0.000 1.257 127 C CA 0.137 59.243 59.018 0.148 0.000 1.699 127 C CB -1.599 26.271 27.740 0.217 0.000 1.904 127 C HN 0.729 nan 8.230 nan 0.000 0.603 128 Y N 0.939 121.215 120.300 -0.041 0.000 4.779 128 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 128 Y C 1.054 176.870 175.900 -0.141 0.000 0.973 128 Y CA 0.859 58.967 58.100 0.012 0.000 1.792 128 Y CB -1.530 36.901 38.460 -0.048 0.000 1.120 128 Y HN 0.571 nan 8.280 nan 0.000 0.450 129 G N 1.617 110.135 108.800 -0.469 0.000 2.225 129 G HA2 0.370 4.330 3.960 -0.000 0.000 0.245 129 G HA3 0.370 4.330 3.960 -0.000 0.000 0.245 129 G C 0.573 175.133 174.900 -0.567 0.000 1.249 129 G CA 0.342 44.677 45.100 -1.276 0.000 0.919 129 G HN 0.963 nan 8.290 nan 0.000 0.486 130 G N 0.967 109.649 108.800 -0.195 0.000 2.379 130 G HA2 0.598 4.558 3.960 -0.000 0.000 0.327 130 G HA3 0.598 4.558 3.960 -0.000 0.000 0.327 130 G C -0.606 174.322 174.900 0.046 0.000 1.145 130 G CA -0.687 44.373 45.100 -0.066 0.000 0.905 130 G HN 0.635 nan 8.290 nan 0.000 0.466 131 L N 1.178 122.374 121.223 -0.045 0.000 2.401 131 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 131 L C -0.028 176.730 176.870 -0.187 0.000 0.991 131 L CA -0.845 53.835 54.840 -0.267 0.000 0.818 131 L CB 2.518 44.289 42.059 -0.481 0.000 1.321 131 L HN 0.848 nan 8.230 nan 0.000 0.413 132 Q N -0.291 119.289 119.800 -0.367 0.000 2.857 132 Q HA 0.559 4.899 4.340 -0.000 0.000 0.319 132 Q C -0.527 175.260 176.000 -0.354 0.000 0.963 132 Q CA -0.882 54.807 55.803 -0.189 0.000 0.770 132 Q CB 1.785 30.479 28.738 -0.073 0.000 1.492 132 Q HN 0.409 nan 8.270 nan 0.000 0.493 133 S N -0.823 114.796 115.700 -0.134 0.000 3.631 133 S HA -0.167 4.303 4.470 -0.000 0.000 0.366 133 S C -1.018 173.506 174.600 -0.127 0.000 0.993 133 S CA 0.773 58.903 58.200 -0.116 0.000 1.167 133 S CB -1.664 61.450 63.200 -0.144 0.000 0.909 133 S HN 0.455 nan 8.310 nan 0.000 0.478 134 W N 2.267 123.555 121.300 -0.020 0.000 2.322 134 W HA 0.343 5.003 4.660 -0.000 0.000 0.328 134 W C 0.800 177.332 176.519 0.021 0.000 1.395 134 W CA -0.183 57.179 57.345 0.027 0.000 1.267 134 W CB 0.426 29.951 29.460 0.108 0.000 1.259 134 W HN 0.003 nan 8.180 nan 0.000 0.560 135 K N 3.077 123.612 120.400 0.225 0.000 2.166 135 K HA 0.370 4.690 4.320 -0.000 0.000 0.245 135 K C -0.086 176.612 176.600 0.163 0.000 0.967 135 K CA -1.524 54.847 56.287 0.140 0.000 0.863 135 K CB 1.121 33.667 32.500 0.077 0.000 1.107 135 K HN 0.452 nan 8.250 nan 0.000 0.436 136 R N -0.032 120.534 120.500 0.111 0.000 2.538 136 R HA 0.059 4.399 4.340 -0.000 0.000 0.282 136 R C 0.728 177.090 176.300 0.102 0.000 1.009 136 R CA 1.774 57.933 56.100 0.099 0.000 1.063 136 R CB -0.274 30.065 30.300 0.065 0.000 0.945 136 R HN 0.880 nan 8.270 nan 0.000 0.414 137 G N 2.869 111.736 108.800 0.111 0.000 2.199 137 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 137 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 137 G C -0.348 174.642 174.900 0.149 0.000 0.982 137 G CA 0.208 45.373 45.100 0.109 0.000 0.632 137 G HN 0.685 nan 8.290 nan 0.000 0.529 138 D N 1.026 121.549 120.400 0.204 0.000 2.455 138 D HA 0.446 5.086 4.640 -0.000 0.000 0.241 138 D C 0.061 176.549 176.300 0.314 0.000 1.138 138 D CA 0.384 54.560 54.000 0.293 0.000 0.877 138 D CB 1.187 42.258 40.800 0.453 0.000 1.187 138 D HN 0.352 nan 8.370 nan 0.000 0.451 139 D N 2.087 122.690 120.400 0.337 0.000 2.414 139 D HA 0.268 4.908 4.640 -0.000 0.000 0.232 139 D C -1.915 174.658 176.300 0.455 0.000 1.070 139 D CA -2.015 52.183 54.000 0.329 0.000 0.839 139 D CB 1.683 42.668 40.800 0.307 0.000 1.079 139 D HN -0.069 nan 8.370 nan 0.000 0.521 140 P HA -0.143 nan 4.420 nan 0.000 0.216 140 P C 0.847 178.534 177.300 0.645 0.000 1.157 140 P CA 1.267 64.654 63.100 0.477 0.000 0.880 140 P CB 0.067 31.837 31.700 0.117 0.000 0.791 141 W N -0.727 120.863 121.300 0.484 0.000 2.381 141 W HA -0.143 4.517 4.660 -0.000 0.000 0.301 141 W C 2.469 179.321 176.519 0.556 0.000 1.205 141 W CA 1.261 58.876 57.345 0.449 0.000 1.285 141 W CB -1.123 28.481 29.460 0.241 0.000 1.133 141 W HN -0.092 nan 8.180 nan 0.000 0.521 142 T N 0.082 115.071 114.554 0.725 0.000 2.708 142 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 142 T C 1.467 176.446 174.700 0.466 0.000 1.037 142 T CA 1.455 63.861 62.100 0.510 0.000 1.146 142 T CB -0.289 68.800 68.868 0.369 0.000 0.865 142 T HN 0.052 nan 8.240 nan 0.000 0.435 143 E N 0.506 121.028 120.200 0.537 0.000 2.110 143 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 143 E C 1.967 178.957 176.600 0.649 0.000 0.988 143 E CA 1.070 57.781 56.400 0.518 0.000 0.804 143 E CB -0.462 29.501 29.700 0.439 0.000 0.745 143 E HN 0.663 nan 8.360 nan 0.000 0.458 144 H N 0.488 120.022 119.070 0.774 0.000 2.319 144 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 144 H C 1.965 177.671 175.328 0.630 0.000 1.092 144 H CA 2.038 58.600 56.048 0.857 0.000 1.302 144 H CB 0.160 30.372 29.762 0.751 0.000 1.373 144 H HN 0.198 nan 8.280 nan 0.000 0.497 145 A N 0.445 123.686 122.820 0.702 0.000 1.929 145 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 145 A C 2.184 179.986 177.584 0.363 0.000 1.176 145 A CA 1.310 53.647 52.037 0.499 0.000 0.628 145 A CB -0.219 19.029 19.000 0.413 0.000 0.816 145 A HN 0.381 nan 8.150 nan 0.000 0.444 146 K N -1.396 119.091 120.400 0.145 0.000 2.032 146 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 146 K C 1.723 178.119 176.600 -0.340 0.000 1.048 146 K CA 1.954 58.080 56.287 -0.270 0.000 0.927 146 K CB -0.250 31.959 32.500 -0.485 0.000 0.712 146 K HN 0.743 nan 8.250 nan 0.000 0.441 147 W N -1.042 120.142 121.300 -0.193 0.000 2.630 147 W HA 0.128 4.788 4.660 -0.000 0.000 0.271 147 W C 0.209 176.339 176.519 -0.649 0.000 1.244 147 W CA -0.293 56.685 57.345 -0.612 0.000 1.353 147 W CB 0.462 29.221 29.460 -1.168 0.000 1.080 147 W HN -0.127 nan 8.180 nan 0.000 0.594 148 F N 0.555 120.770 119.950 0.441 0.000 2.577 148 F HA 0.333 4.860 4.527 -0.000 0.000 0.342 148 F C -1.783 174.220 175.800 0.338 0.000 1.479 148 F CA -2.891 55.322 58.000 0.356 0.000 1.110 148 F CB -0.182 39.011 39.000 0.322 0.000 1.306 148 F HN -0.266 nan 8.300 nan 0.000 0.554 149 P HA -0.071 nan 4.420 nan 0.000 0.225 149 P C 1.536 178.939 177.300 0.171 0.000 1.148 149 P CA 1.118 64.334 63.100 0.193 0.000 0.779 149 P CB 0.318 31.964 31.700 -0.091 0.000 0.780 150 G N -0.685 108.244 108.800 0.215 0.000 2.985 150 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 150 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 150 G C 0.365 175.392 174.900 0.212 0.000 1.165 150 G CA -0.179 45.026 45.100 0.176 0.000 0.776 150 G HN 0.382 nan 8.290 nan 0.000 0.541 151 C N 1.171 120.651 119.300 0.301 0.000 2.633 151 C HA 0.204 4.664 4.460 -0.000 0.000 0.415 151 C C 1.992 177.081 174.990 0.164 0.000 1.393 151 C CA -0.063 59.146 59.018 0.318 0.000 1.700 151 C CB -0.082 27.961 27.740 0.504 0.000 2.541 151 C HN 0.652 nan 8.230 nan 0.000 0.603 152 Q N 3.159 123.001 119.800 0.070 0.000 2.172 152 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 152 Q C 1.550 177.371 176.000 -0.298 0.000 0.964 152 Q CA 1.449 57.167 55.803 -0.142 0.000 0.855 152 Q CB -0.087 28.540 28.738 -0.186 0.000 0.918 152 Q HN 0.966 nan 8.270 nan 0.000 0.444 153 F N 1.216 120.831 119.950 -0.558 0.000 2.113 153 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 153 F C 1.842 177.571 175.800 -0.119 0.000 1.103 153 F CA 0.937 58.716 58.000 -0.368 0.000 1.248 153 F CB -0.289 38.531 39.000 -0.300 0.000 0.999 153 F HN 0.063 nan 8.300 nan 0.000 0.475 154 L N 0.215 121.374 121.223 -0.107 0.000 2.012 154 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 154 L C 2.217 178.940 176.870 -0.246 0.000 1.073 154 L CA 1.906 56.656 54.840 -0.150 0.000 0.748 154 L CB -1.185 40.956 42.059 0.136 0.000 0.891 154 L HN 0.334 nan 8.230 nan 0.000 0.431 155 L N -0.394 120.745 121.223 -0.140 0.000 2.046 155 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 155 L C 2.701 179.447 176.870 -0.208 0.000 1.077 155 L CA 1.886 56.648 54.840 -0.131 0.000 0.747 155 L CB -0.737 41.282 42.059 -0.067 0.000 0.896 155 L HN 0.296 nan 8.230 nan 0.000 0.432 156 R N -0.858 119.496 120.500 -0.243 0.000 2.120 156 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 156 R C 2.260 178.363 176.300 -0.330 0.000 1.123 156 R CA 1.726 57.682 56.100 -0.240 0.000 0.975 156 R CB -0.421 29.758 30.300 -0.203 0.000 0.866 156 R HN 0.464 nan 8.270 nan 0.000 0.446 157 S N -0.264 115.125 115.700 -0.518 0.000 2.377 157 S HA 0.051 4.521 4.470 -0.000 0.000 0.223 157 S C 1.196 175.379 174.600 -0.695 0.000 1.030 157 S CA 0.917 58.723 58.200 -0.657 0.000 0.970 157 S CB 0.150 62.754 63.200 -0.994 0.000 0.830 157 S HN 0.200 nan 8.310 nan 0.000 0.473 158 K N -0.028 119.953 120.400 -0.699 0.000 2.436 158 K HA 0.364 4.684 4.320 -0.000 0.000 0.198 158 K C 0.919 177.301 176.600 -0.362 0.000 1.174 158 K CA 0.665 56.518 56.287 -0.724 0.000 0.951 158 K CB 0.310 32.156 32.500 -1.091 0.000 1.040 158 K HN 0.366 nan 8.250 nan 0.000 0.536 159 G N 1.919 110.577 108.800 -0.237 0.000 2.699 159 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 159 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 159 G C 0.222 175.102 174.900 -0.032 0.000 1.301 159 G CA 0.034 45.065 45.100 -0.116 0.000 0.816 159 G HN 0.092 nan 8.290 nan 0.000 0.595 160 Q N -0.212 119.573 119.800 -0.025 0.000 2.123 160 Q HA 0.019 4.359 4.340 -0.000 0.000 0.199 160 Q C 2.369 178.372 176.000 0.005 0.000 0.966 160 Q CA 2.506 58.304 55.803 -0.008 0.000 0.845 160 Q CB -0.202 28.523 28.738 -0.021 0.000 0.907 160 Q HN 0.782 nan 8.270 nan 0.000 0.439 161 E N -1.293 118.912 120.200 0.008 0.000 2.077 161 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 161 E C 1.688 178.303 176.600 0.026 0.000 0.989 161 E CA 1.162 57.566 56.400 0.007 0.000 0.800 161 E CB -0.288 29.414 29.700 0.004 0.000 0.746 161 E HN 0.561 nan 8.360 nan 0.000 0.452 162 Y N 1.032 121.290 120.300 -0.070 0.000 2.128 162 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 162 Y C 1.902 177.781 175.900 -0.035 0.000 1.154 162 Y CA 1.994 60.055 58.100 -0.066 0.000 1.149 162 Y CB -0.151 38.241 38.460 -0.112 0.000 0.976 162 Y HN 0.032 nan 8.280 nan 0.000 0.505 163 I N 0.250 120.857 120.570 0.063 0.000 2.179 163 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 163 I C 1.945 178.020 176.117 -0.070 0.000 1.088 163 I CA 1.521 62.825 61.300 0.005 0.000 1.357 163 I CB -0.587 37.444 38.000 0.052 0.000 1.051 163 I HN 0.252 nan 8.210 nan 0.000 0.409 164 N N 1.073 119.728 118.700 -0.075 0.000 2.104 164 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 164 N C 1.638 177.101 175.510 -0.078 0.000 1.024 164 N CA 1.513 54.516 53.050 -0.078 0.000 0.853 164 N CB -0.739 37.713 38.487 -0.059 0.000 1.008 164 N HN 0.317 nan 8.380 nan 0.000 0.424 165 N N 0.657 119.290 118.700 -0.113 0.000 2.149 165 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 165 N C 1.561 176.939 175.510 -0.220 0.000 1.019 165 N CA 0.841 53.808 53.050 -0.139 0.000 0.857 165 N CB -0.170 38.235 38.487 -0.136 0.000 0.997 165 N HN 0.242 nan 8.380 nan 0.000 0.426 166 I N -0.332 120.051 120.570 -0.313 0.000 2.226 166 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 166 I C 1.918 177.634 176.117 -0.669 0.000 1.100 166 I CA 1.065 62.050 61.300 -0.525 0.000 1.374 166 I CB -0.354 37.378 38.000 -0.447 0.000 1.057 166 I HN 0.382 nan 8.210 nan 0.000 0.413 167 H N 0.116 118.941 119.070 -0.408 0.000 2.428 167 H HA -0.031 4.525 4.556 -0.000 0.000 0.296 167 H C 2.333 177.537 175.328 -0.206 0.000 1.062 167 H CA 1.074 56.946 56.048 -0.294 0.000 1.350 167 H CB 0.217 29.872 29.762 -0.178 0.000 1.403 167 H HN 0.328 nan 8.280 nan 0.000 0.533 168 L N 0.465 121.645 121.223 -0.071 0.000 2.109 168 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 168 L C 2.892 179.730 176.870 -0.053 0.000 1.086 168 L CA 1.458 56.268 54.840 -0.050 0.000 0.760 168 L CB -0.489 41.545 42.059 -0.042 0.000 0.910 168 L HN 0.341 nan 8.230 nan 0.000 0.437 169 T N -3.760 110.740 114.554 -0.090 0.000 2.746 169 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 169 T C 1.721 176.510 174.700 0.148 0.000 1.039 169 T CA 1.248 63.358 62.100 0.015 0.000 1.142 169 T CB -0.483 68.405 68.868 0.033 0.000 0.866 169 T HN 0.278 nan 8.240 nan 0.000 0.444 170 H N 1.605 120.610 119.070 -0.109 0.000 2.529 170 H HA 0.278 4.834 4.556 -0.000 0.000 0.277 170 H C 2.501 177.762 175.328 -0.111 0.000 0.999 170 H CA 0.717 56.686 56.048 -0.133 0.000 1.256 170 H CB -0.323 29.308 29.762 -0.218 0.000 1.402 170 H HN 0.651 nan 8.280 nan 0.000 0.566 171 S N -0.501 115.214 115.700 0.026 0.000 2.535 171 S HA 0.178 4.648 4.470 -0.000 0.000 0.214 171 S C 0.782 175.382 174.600 -0.001 0.000 0.980 171 S CA -0.319 57.880 58.200 -0.002 0.000 0.907 171 S CB -0.008 63.187 63.200 -0.008 0.000 0.790 171 S HN 0.053 nan 8.310 nan 0.000 0.510 172 L N 0.000 121.226 121.223 0.005 0.000 2.949 172 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 172 L CA 0.000 54.840 54.840 0.001 0.000 0.813 172 L CB 0.000 42.060 42.059 0.002 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502