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 3n9u_1_C DATA FIRST_RESID 82 DATA SEQUENCE AAVYVGSFSW WTTDQQLIQV IRSIGVYDVV ELKFAENRAN GQSKGYAEVV DATA SEQUENCE VASENSVHKL LELLPGKVLN GEKVDVRPAT RQNLSQFEAQ ARKREC 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 82 A HA 0.000 nan 4.320 nan 0.000 0.244 82 A C 0.000 177.520 177.584 -0.107 0.000 1.274 82 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 82 A CB 0.000 18.940 19.000 -0.099 0.000 0.831 83 A N 0.420 123.159 122.820 -0.135 0.000 2.587 83 A HA 0.992 5.312 4.320 0.000 0.000 0.293 83 A C -0.482 176.958 177.584 -0.240 0.000 1.087 83 A CA -0.066 51.859 52.037 -0.187 0.000 0.692 83 A CB 1.185 20.055 19.000 -0.217 0.000 1.291 83 A HN 2.435 nan 8.150 nan 0.000 0.407 84 V N -2.134 117.612 119.914 -0.281 0.000 3.102 84 V HA 0.863 4.983 4.120 0.000 0.000 0.312 84 V C -1.416 174.412 176.094 -0.444 0.000 1.135 84 V CA -1.058 61.067 62.300 -0.292 0.000 1.022 84 V CB 1.488 33.231 31.823 -0.133 0.000 1.056 84 V HN 0.804 nan 8.190 nan 0.000 0.436 85 Y N 0.776 120.973 120.300 -0.171 0.000 2.342 85 Y HA 0.797 5.347 4.550 -0.000 0.000 0.334 85 Y C 0.171 175.808 175.900 -0.439 0.000 1.067 85 Y CA -0.959 56.890 58.100 -0.418 0.000 1.128 85 Y CB 1.970 39.969 38.460 -0.769 0.000 1.200 85 Y HN 0.568 nan 8.280 nan 0.000 0.464 86 V N 2.303 122.083 119.914 -0.223 0.000 2.604 86 V HA 0.982 5.102 4.120 0.000 0.000 0.305 86 V C 0.102 176.168 176.094 -0.047 0.000 1.043 86 V CA -0.539 61.731 62.300 -0.051 0.000 0.888 86 V CB 1.490 33.360 31.823 0.078 0.000 0.995 86 V HN 0.967 nan 8.190 nan 0.000 0.429 87 G N 2.342 111.240 108.800 0.162 0.000 2.328 87 G HA2 0.504 4.464 3.960 0.000 0.000 0.295 87 G HA3 0.504 4.464 3.960 0.000 0.000 0.295 87 G C -1.322 173.715 174.900 0.229 0.000 1.413 87 G CA -0.511 44.632 45.100 0.072 0.000 0.817 87 G HN 0.599 nan 8.290 nan 0.000 0.546 88 S N -0.757 114.981 115.700 0.064 0.000 2.593 88 S HA 0.920 5.390 4.470 0.000 0.000 0.297 88 S C -0.833 173.705 174.600 -0.104 0.000 1.112 88 S CA -0.433 57.684 58.200 -0.139 0.000 1.043 88 S CB 1.004 64.168 63.200 -0.061 0.000 1.054 88 S HN 0.979 nan 8.310 nan 0.000 0.516 89 F N -1.190 118.789 119.950 0.049 0.000 2.715 89 F HA 0.741 5.268 4.527 -0.000 0.000 0.318 89 F C 0.097 175.798 175.800 -0.166 0.000 1.141 89 F CA -1.539 56.422 58.000 -0.064 0.000 0.950 89 F CB 0.130 39.100 39.000 -0.051 0.000 1.374 89 F HN 0.506 nan 8.300 nan 0.000 0.477 90 S N 1.218 116.835 115.700 -0.138 0.000 2.589 90 S HA 0.036 4.506 4.470 0.000 0.000 0.265 90 S C 0.843 175.232 174.600 -0.353 0.000 1.342 90 S CA -0.179 57.632 58.200 -0.649 0.000 1.005 90 S CB 0.253 62.264 63.200 -1.981 0.000 0.909 90 S HN 1.089 nan 8.310 nan 0.000 0.555 91 W N 0.508 121.654 121.300 -0.257 0.000 2.611 91 W HA 0.052 4.712 4.660 0.000 0.000 0.251 91 W C 0.719 177.282 176.519 0.074 0.000 1.265 91 W CA 0.125 57.474 57.345 0.007 0.000 1.295 91 W CB -0.898 28.623 29.460 0.102 0.000 1.129 91 W HN 0.935 nan 8.180 nan 0.000 0.630 92 W N 2.099 123.235 121.300 -0.273 0.000 3.316 92 W HA 0.438 5.098 4.660 -0.000 0.000 0.327 92 W C -0.178 176.256 176.519 -0.142 0.000 1.232 92 W CA -0.685 56.505 57.345 -0.257 0.000 1.805 92 W CB -1.075 28.034 29.460 -0.585 0.000 1.090 92 W HN -0.426 nan 8.180 nan 0.000 0.654 93 T N 2.746 117.113 114.554 -0.312 0.000 2.853 93 T HA 0.218 4.569 4.350 0.000 0.000 0.298 93 T C 0.736 175.340 174.700 -0.160 0.000 0.978 93 T CA 0.543 62.493 62.100 -0.249 0.000 1.152 93 T CB 0.698 69.317 68.868 -0.415 0.000 0.914 93 T HN 0.220 nan 8.240 nan 0.000 0.539 94 T N -0.215 114.272 114.554 -0.112 0.000 2.934 94 T HA 0.293 4.643 4.350 0.000 0.000 0.283 94 T C 1.267 175.972 174.700 0.007 0.000 1.005 94 T CA -0.864 61.171 62.100 -0.107 0.000 1.041 94 T CB 1.130 69.968 68.868 -0.050 0.000 1.042 94 T HN 0.516 nan 8.240 nan 0.000 0.505 95 D N 0.656 121.055 120.400 -0.001 0.000 2.133 95 D HA -0.322 4.318 4.640 0.000 0.000 0.192 95 D C 1.731 178.081 176.300 0.083 0.000 1.001 95 D CA 1.855 55.963 54.000 0.180 0.000 0.844 95 D CB -0.591 40.285 40.800 0.127 0.000 0.944 95 D HN 0.791 nan 8.370 nan 0.000 0.447 96 Q N 0.077 119.894 119.800 0.027 0.000 2.119 96 Q HA -0.199 4.141 4.340 0.000 0.000 0.201 96 Q C 2.299 178.295 176.000 -0.006 0.000 0.972 96 Q CA 1.262 57.071 55.803 0.010 0.000 0.847 96 Q CB -0.051 28.689 28.738 0.004 0.000 0.903 96 Q HN 0.462 nan 8.270 nan 0.000 0.433 97 Q N -0.080 119.708 119.800 -0.020 0.000 2.119 97 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 97 Q C 2.113 178.071 176.000 -0.069 0.000 0.972 97 Q CA 1.094 56.869 55.803 -0.047 0.000 0.847 97 Q CB -0.042 28.654 28.738 -0.071 0.000 0.903 97 Q HN 0.306 nan 8.270 nan 0.000 0.433 98 L N 0.685 121.866 121.223 -0.071 0.000 2.027 98 L HA -0.148 4.192 4.340 0.000 0.000 0.206 98 L C 1.971 178.798 176.870 -0.071 0.000 1.074 98 L CA 1.492 56.271 54.840 -0.101 0.000 0.745 98 L CB -0.488 41.503 42.059 -0.115 0.000 0.898 98 L HN 0.209 nan 8.230 nan 0.000 0.433 99 I N -0.614 119.932 120.570 -0.040 0.000 2.286 99 I HA -0.294 3.876 4.170 0.000 0.000 0.248 99 I C 2.581 178.658 176.117 -0.066 0.000 1.115 99 I CA 1.004 62.275 61.300 -0.048 0.000 1.392 99 I CB -1.395 36.595 38.000 -0.018 0.000 1.065 99 I HN 0.347 nan 8.210 nan 0.000 0.418 100 Q N -0.399 119.372 119.800 -0.049 0.000 2.119 100 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 100 Q C 2.428 178.390 176.000 -0.062 0.000 0.972 100 Q CA 1.205 56.980 55.803 -0.046 0.000 0.847 100 Q CB -1.116 27.607 28.738 -0.025 0.000 0.903 100 Q HN 0.586 nan 8.270 nan 0.000 0.433 101 V N 0.318 120.194 119.914 -0.064 0.000 2.427 101 V HA -0.158 3.962 4.120 0.000 0.000 0.248 101 V C 1.941 177.986 176.094 -0.083 0.000 1.051 101 V CA 1.588 63.851 62.300 -0.061 0.000 1.048 101 V CB -0.392 31.399 31.823 -0.053 0.000 0.666 101 V HN 0.534 nan 8.190 nan 0.000 0.456 102 I N -0.360 120.147 120.570 -0.104 0.000 2.226 102 I HA -0.252 3.918 4.170 0.000 0.000 0.245 102 I C 2.716 178.694 176.117 -0.231 0.000 1.100 102 I CA 1.746 62.963 61.300 -0.138 0.000 1.374 102 I CB -0.478 37.443 38.000 -0.131 0.000 1.057 102 I HN 0.232 nan 8.210 nan 0.000 0.413 103 R N 0.689 121.024 120.500 -0.276 0.000 2.105 103 R HA -0.167 4.173 4.340 0.000 0.000 0.239 103 R C 2.518 178.652 176.300 -0.277 0.000 1.135 103 R CA 1.825 57.647 56.100 -0.463 0.000 0.967 103 R CB -0.499 29.632 30.300 -0.281 0.000 0.861 103 R HN 0.468 nan 8.270 nan 0.000 0.442 104 S N 1.216 116.839 115.700 -0.129 0.000 2.442 104 S HA -0.111 4.359 4.470 0.000 0.000 0.236 104 S C 1.798 176.371 174.600 -0.044 0.000 1.007 104 S CA 1.173 59.342 58.200 -0.053 0.000 0.965 104 S CB -0.454 62.727 63.200 -0.032 0.000 0.773 104 S HN 0.538 nan 8.310 nan 0.000 0.504 105 I N -3.129 117.395 120.570 -0.077 0.000 3.928 105 I HA 0.616 4.786 4.170 0.000 0.000 0.335 105 I C 1.229 177.321 176.117 -0.041 0.000 1.325 105 I CA 0.071 61.344 61.300 -0.044 0.000 1.107 105 I CB -0.149 37.828 38.000 -0.038 0.000 1.014 105 I HN 0.299 nan 8.210 nan 0.000 0.400 106 G N 1.264 110.015 108.800 -0.082 0.000 2.131 106 G HA2 -0.184 3.776 3.960 0.000 0.000 0.223 106 G HA3 -0.184 3.776 3.960 0.000 0.000 0.223 106 G C -0.066 174.803 174.900 -0.051 0.000 0.990 106 G CA -0.014 45.103 45.100 0.029 0.000 0.671 106 G HN 0.282 nan 8.290 nan 0.000 0.521 107 V N 0.666 120.391 119.914 -0.316 0.000 2.350 107 V HA 0.577 4.697 4.120 0.000 0.000 0.276 107 V C 0.457 176.280 176.094 -0.453 0.000 1.028 107 V CA -0.262 61.899 62.300 -0.233 0.000 0.860 107 V CB 0.952 32.684 31.823 -0.152 0.000 0.990 107 V HN 0.329 nan 8.190 nan 0.000 0.453 108 Y N 1.751 122.043 120.300 -0.013 0.000 2.588 108 Y HA 0.222 4.772 4.550 -0.000 0.000 0.247 108 Y C 1.031 176.923 175.900 -0.014 0.000 1.157 108 Y CA -0.745 57.348 58.100 -0.011 0.000 1.215 108 Y CB 0.677 39.133 38.460 -0.008 0.000 1.245 108 Y HN 0.760 nan 8.280 nan 0.000 0.534 109 D N -0.576 119.869 120.400 0.075 0.000 2.755 109 D HA 0.115 4.755 4.640 0.000 0.000 0.257 109 D C -0.280 176.020 176.300 0.000 0.000 1.291 109 D CA -0.074 53.949 54.000 0.040 0.000 0.836 109 D CB -0.348 40.469 40.800 0.029 0.000 1.059 109 D HN -0.097 nan 8.370 nan 0.000 0.486 110 V N 1.335 121.242 119.914 -0.012 0.000 2.450 110 V HA -0.048 4.072 4.120 0.000 0.000 0.281 110 V C 1.590 177.676 176.094 -0.013 0.000 1.019 110 V CA -0.020 62.264 62.300 -0.028 0.000 1.062 110 V CB 1.279 33.078 31.823 -0.040 0.000 0.979 110 V HN 0.280 nan 8.190 nan 0.000 0.477 111 V N 4.134 124.036 119.914 -0.019 0.000 2.992 111 V HA 0.297 4.417 4.120 0.000 0.000 0.250 111 V C 0.744 176.832 176.094 -0.009 0.000 1.090 111 V CA 1.304 63.597 62.300 -0.011 0.000 1.101 111 V CB 0.276 32.090 31.823 -0.014 0.000 0.743 111 V HN 0.948 nan 8.190 nan 0.000 0.468 112 E N -0.180 120.009 120.200 -0.018 0.000 2.354 112 E HA 0.415 4.765 4.350 0.000 0.000 0.283 112 E C -1.725 174.863 176.600 -0.021 0.000 0.938 112 E CA -0.601 55.794 56.400 -0.008 0.000 0.777 112 E CB 1.946 31.642 29.700 -0.006 0.000 1.222 112 E HN 0.311 nan 8.360 nan 0.000 0.423 113 L N 3.669 124.892 121.223 0.001 0.000 2.294 113 L HA 0.459 4.799 4.340 0.000 0.000 0.283 113 L C -0.523 176.366 176.870 0.032 0.000 1.015 113 L CA -0.763 54.064 54.840 -0.022 0.000 0.831 113 L CB 1.121 43.191 42.059 0.019 0.000 1.217 113 L HN 0.174 nan 8.230 nan 0.000 0.420 114 K N 4.227 124.611 120.400 -0.026 0.000 2.449 114 K HA 0.422 4.742 4.320 0.000 0.000 0.257 114 K C -0.909 175.681 176.600 -0.017 0.000 0.989 114 K CA -0.301 56.010 56.287 0.040 0.000 0.916 114 K CB 0.387 32.904 32.500 0.029 0.000 1.136 114 K HN 0.107 nan 8.250 nan 0.000 0.439 115 F N 2.274 122.216 119.950 -0.014 0.000 2.471 115 F HA 0.314 4.841 4.527 0.000 0.000 0.353 115 F C 1.184 176.889 175.800 -0.158 0.000 1.113 115 F CA -0.284 57.687 58.000 -0.048 0.000 1.262 115 F CB 0.915 39.923 39.000 0.014 0.000 1.146 115 F HN 0.557 nan 8.300 nan 0.000 0.578 116 A N 3.577 126.249 122.820 -0.247 0.000 2.488 116 A HA 0.392 4.712 4.320 0.000 0.000 0.249 116 A C -0.313 177.186 177.584 -0.143 0.000 1.083 116 A CA -0.181 51.624 52.037 -0.388 0.000 0.768 116 A CB 0.006 18.311 19.000 -1.158 0.000 1.017 116 A HN 0.843 nan 8.150 nan 0.000 0.496 117 E N 1.131 121.291 120.200 -0.067 0.000 2.340 117 E HA 0.189 4.539 4.350 0.000 0.000 0.273 117 E C -0.968 175.621 176.600 -0.018 0.000 0.891 117 E CA -1.063 55.328 56.400 -0.016 0.000 0.757 117 E CB 1.430 31.135 29.700 0.008 0.000 1.231 117 E HN 0.654 nan 8.360 nan 0.000 0.439 118 N N 2.190 120.880 118.700 -0.016 0.000 2.416 118 N HA -0.010 4.730 4.740 0.000 0.000 0.265 118 N C 0.672 176.171 175.510 -0.018 0.000 1.195 118 N CA 0.434 53.473 53.050 -0.018 0.000 0.943 118 N CB 0.605 39.073 38.487 -0.030 0.000 1.115 118 N HN 0.552 nan 8.380 nan 0.000 0.481 119 R N 3.659 124.153 120.500 -0.011 0.000 2.105 119 R HA -0.155 4.185 4.340 0.000 0.000 0.239 119 R C 1.627 177.919 176.300 -0.014 0.000 1.135 119 R CA 1.726 57.820 56.100 -0.009 0.000 0.967 119 R CB -0.179 30.119 30.300 -0.004 0.000 0.861 119 R HN 0.679 nan 8.270 nan 0.000 0.442 120 A N 1.279 124.089 122.820 -0.017 0.000 1.940 120 A HA -0.211 4.109 4.320 0.000 0.000 0.219 120 A C 1.468 179.036 177.584 -0.027 0.000 1.176 120 A CA 1.959 53.984 52.037 -0.020 0.000 0.631 120 A CB -0.365 18.623 19.000 -0.021 0.000 0.814 120 A HN 0.719 nan 8.150 nan 0.000 0.446 121 N N -3.944 114.734 118.700 -0.037 0.000 2.118 121 N HA 0.279 5.019 4.740 0.000 0.000 0.226 121 N C 0.840 176.319 175.510 -0.052 0.000 1.305 121 N CA 1.120 54.141 53.050 -0.049 0.000 0.890 121 N CB -0.098 38.349 38.487 -0.068 0.000 1.118 121 N HN 0.846 nan 8.380 nan 0.000 0.511 122 G N 0.298 109.074 108.800 -0.041 0.000 2.179 122 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 122 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 122 G C -0.206 174.670 174.900 -0.040 0.000 0.977 122 G CA 0.419 45.498 45.100 -0.034 0.000 0.641 122 G HN 0.688 nan 8.290 nan 0.000 0.533 123 Q N 1.041 120.803 119.800 -0.065 0.000 2.337 123 Q HA 0.461 4.801 4.340 0.000 0.000 0.270 123 Q C 0.814 176.813 176.000 -0.001 0.000 1.002 123 Q CA 0.431 56.189 55.803 -0.074 0.000 0.888 123 Q CB 0.502 29.131 28.738 -0.182 0.000 1.222 123 Q HN 0.445 nan 8.270 nan 0.000 0.400 124 S N 2.897 118.642 115.700 0.075 0.000 2.549 124 S HA 0.074 4.544 4.470 0.000 0.000 0.283 124 S C 0.305 174.992 174.600 0.144 0.000 1.320 124 S CA -0.107 58.173 58.200 0.132 0.000 1.058 124 S CB 0.566 63.890 63.200 0.206 0.000 0.882 124 S HN 0.690 nan 8.310 nan 0.000 0.498 125 K N 2.965 123.407 120.400 0.071 0.000 2.404 125 K HA 0.254 4.574 4.320 0.000 0.000 0.194 125 K C 1.162 177.810 176.600 0.079 0.000 1.023 125 K CA 0.467 56.791 56.287 0.062 0.000 1.094 125 K CB 0.165 32.672 32.500 0.012 0.000 0.841 125 K HN 0.956 nan 8.250 nan 0.000 0.523 126 G N 1.296 110.136 108.800 0.067 0.000 2.131 126 G HA2 -0.276 3.684 3.960 0.000 0.000 0.223 126 G HA3 -0.276 3.684 3.960 0.000 0.000 0.223 126 G C -0.370 174.114 174.900 -0.692 0.000 0.990 126 G CA 0.435 45.458 45.100 -0.129 0.000 0.671 126 G HN 0.429 nan 8.290 nan 0.000 0.521 127 Y N -2.525 117.470 120.300 -0.509 0.000 2.625 127 Y HA 0.859 5.409 4.550 0.000 0.000 0.338 127 Y C -0.277 175.478 175.900 -0.242 0.000 1.123 127 Y CA -1.237 56.498 58.100 -0.608 0.000 1.046 127 Y CB 0.975 39.197 38.460 -0.396 0.000 1.299 127 Y HN 1.093 nan 8.280 nan 0.000 0.464 128 A N 1.116 123.847 122.820 -0.149 0.000 2.539 128 A HA 0.578 4.898 4.320 0.000 0.000 0.296 128 A C -1.680 175.875 177.584 -0.048 0.000 1.073 128 A CA -0.887 50.996 52.037 -0.256 0.000 0.700 128 A CB 1.899 20.522 19.000 -0.628 0.000 1.296 128 A HN 0.842 nan 8.150 nan 0.000 0.405 129 E N 0.958 121.150 120.200 -0.013 0.000 2.200 129 E HA 0.521 4.871 4.350 0.000 0.000 0.283 129 E C -1.343 175.184 176.600 -0.122 0.000 1.015 129 E CA -0.394 55.998 56.400 -0.014 0.000 0.819 129 E CB 1.116 30.843 29.700 0.046 0.000 1.081 129 E HN 0.381 nan 8.360 nan 0.000 0.397 130 V N 5.685 125.506 119.914 -0.155 0.000 2.328 130 V HA 0.218 4.338 4.120 0.000 0.000 0.278 130 V C -0.232 175.784 176.094 -0.129 0.000 1.021 130 V CA -0.761 61.460 62.300 -0.132 0.000 0.838 130 V CB 1.304 33.053 31.823 -0.123 0.000 0.999 130 V HN 0.476 nan 8.190 nan 0.000 0.447 131 V N 6.441 126.296 119.914 -0.098 0.000 2.394 131 V HA 0.576 4.696 4.120 0.000 0.000 0.282 131 V C 0.094 176.146 176.094 -0.069 0.000 1.031 131 V CA -0.402 61.846 62.300 -0.087 0.000 0.881 131 V CB 1.738 33.522 31.823 -0.064 0.000 0.982 131 V HN 0.735 nan 8.190 nan 0.000 0.451 132 V N 2.252 122.123 119.914 -0.072 0.000 3.046 132 V HA 0.882 5.002 4.120 0.000 0.000 0.316 132 V C 0.828 176.891 176.094 -0.052 0.000 1.104 132 V CA -0.114 62.151 62.300 -0.059 0.000 1.006 132 V CB 1.723 33.505 31.823 -0.068 0.000 1.058 132 V HN 0.781 nan 8.190 nan 0.000 0.440 133 A N 1.517 124.315 122.820 -0.037 0.000 2.123 133 A HA 0.403 4.723 4.320 0.000 0.000 0.214 133 A C 1.169 178.728 177.584 -0.041 0.000 1.152 133 A CA 0.975 52.993 52.037 -0.031 0.000 0.728 133 A CB -0.570 18.421 19.000 -0.015 0.000 0.814 133 A HN 1.600 nan 8.150 nan 0.000 0.464 134 S N -1.925 113.742 115.700 -0.056 0.000 2.569 134 S HA 0.479 4.949 4.470 0.000 0.000 0.280 134 S C 0.096 174.620 174.600 -0.126 0.000 1.111 134 S CA -0.609 57.548 58.200 -0.071 0.000 0.887 134 S CB 1.433 64.603 63.200 -0.050 0.000 1.095 134 S HN 0.129 nan 8.310 nan 0.000 0.476 135 E N 1.707 121.808 120.200 -0.164 0.000 2.150 135 E HA -0.155 4.195 4.350 0.000 0.000 0.193 135 E C 1.625 177.925 176.600 -0.500 0.000 0.985 135 E CA 0.610 56.811 56.400 -0.332 0.000 0.814 135 E CB -0.361 29.161 29.700 -0.297 0.000 0.752 135 E HN 0.777 nan 8.360 nan 0.000 0.466 136 N N 1.068 119.625 118.700 -0.239 0.000 2.061 136 N HA -0.152 4.588 4.740 0.000 0.000 0.193 136 N C 1.695 177.150 175.510 -0.092 0.000 1.030 136 N CA 1.497 54.482 53.050 -0.110 0.000 0.856 136 N CB 0.079 38.559 38.487 -0.011 0.000 1.023 136 N HN -0.050 nan 8.380 nan 0.000 0.424 137 S N 0.021 115.666 115.700 -0.091 0.000 2.402 137 S HA -0.036 4.434 4.470 0.000 0.000 0.229 137 S C 2.108 176.658 174.600 -0.082 0.000 1.021 137 S CA 0.686 58.848 58.200 -0.063 0.000 0.974 137 S CB -0.102 63.066 63.200 -0.054 0.000 0.800 137 S HN 0.197 nan 8.310 nan 0.000 0.484 138 V N 1.645 121.469 119.914 -0.149 0.000 2.343 138 V HA -0.216 3.904 4.120 0.000 0.000 0.247 138 V C 1.935 178.008 176.094 -0.035 0.000 1.051 138 V CA 1.796 64.023 62.300 -0.122 0.000 1.036 138 V CB -0.875 30.853 31.823 -0.158 0.000 0.654 138 V HN 0.603 nan 8.190 nan 0.000 0.451 139 H N 0.065 119.126 119.070 -0.015 0.000 2.319 139 H HA -0.152 4.404 4.556 0.000 0.000 0.299 139 H C 2.428 177.751 175.328 -0.008 0.000 1.092 139 H CA 1.565 57.608 56.048 -0.009 0.000 1.302 139 H CB -0.026 29.734 29.762 -0.004 0.000 1.373 139 H HN 0.361 nan 8.280 nan 0.000 0.497 140 K N 0.653 121.112 120.400 0.098 0.000 2.026 140 K HA -0.127 4.193 4.320 0.000 0.000 0.208 140 K C 2.243 178.857 176.600 0.024 0.000 1.048 140 K CA 1.039 57.356 56.287 0.050 0.000 0.929 140 K CB -0.156 32.359 32.500 0.024 0.000 0.713 140 K HN 0.203 nan 8.250 nan 0.000 0.439 141 L N 0.994 122.220 121.223 0.005 0.000 2.012 141 L HA -0.234 4.106 4.340 0.000 0.000 0.210 141 L C 2.385 179.265 176.870 0.017 0.000 1.073 141 L CA 1.300 56.137 54.840 -0.005 0.000 0.748 141 L CB -0.490 41.552 42.059 -0.028 0.000 0.891 141 L HN 0.174 nan 8.230 nan 0.000 0.431 142 L N -0.770 120.474 121.223 0.035 0.000 2.141 142 L HA -0.200 4.140 4.340 0.000 0.000 0.209 142 L C 2.541 179.436 176.870 0.041 0.000 1.094 142 L CA 1.246 56.114 54.840 0.045 0.000 0.763 142 L CB -0.342 41.754 42.059 0.063 0.000 0.908 142 L HN 0.348 nan 8.230 nan 0.000 0.437 143 E N 0.159 120.383 120.200 0.040 0.000 2.127 143 E HA -0.071 4.279 4.350 0.000 0.000 0.191 143 E C 2.189 178.803 176.600 0.023 0.000 0.964 143 E CA 0.422 56.839 56.400 0.028 0.000 0.832 143 E CB 0.249 29.965 29.700 0.027 0.000 0.790 143 E HN 0.418 nan 8.360 nan 0.000 0.465 144 L N 0.313 121.548 121.223 0.021 0.000 2.408 144 L HA 0.065 4.405 4.340 0.000 0.000 0.215 144 L C 2.157 179.034 176.870 0.012 0.000 1.081 144 L CA -0.111 54.737 54.840 0.014 0.000 0.840 144 L CB 0.089 42.154 42.059 0.009 0.000 1.002 144 L HN 0.200 nan 8.230 nan 0.000 0.468 145 L N 0.432 121.663 121.223 0.013 0.000 2.131 145 L HA 0.170 4.510 4.340 0.000 0.000 0.206 145 L C -1.433 175.456 176.870 0.031 0.000 1.087 145 L CA 0.648 55.497 54.840 0.015 0.000 0.767 145 L CB -0.997 41.068 42.059 0.010 0.000 0.917 145 L HN 0.005 nan 8.230 nan 0.000 0.441 146 P HA 0.202 nan 4.420 nan 0.000 0.264 146 P C 0.735 178.057 177.300 0.036 0.000 1.183 146 P CA 1.567 64.695 63.100 0.047 0.000 0.763 146 P CB 0.278 32.004 31.700 0.044 0.000 0.807 147 G N 1.526 110.350 108.800 0.039 0.000 2.268 147 G HA2 -0.217 3.743 3.960 0.000 0.000 0.240 147 G HA3 -0.217 3.743 3.960 0.000 0.000 0.240 147 G C 0.270 175.187 174.900 0.029 0.000 1.010 147 G CA -0.237 44.882 45.100 0.030 0.000 0.618 147 G HN 0.507 nan 8.290 nan 0.000 0.516 148 K N 0.562 120.979 120.400 0.029 0.000 2.380 148 K HA 0.454 4.774 4.320 0.000 0.000 0.267 148 K C 0.326 176.944 176.600 0.029 0.000 0.990 148 K CA 0.003 56.303 56.287 0.022 0.000 0.946 148 K CB 1.526 34.035 32.500 0.014 0.000 0.937 148 K HN 0.220 nan 8.250 nan 0.000 0.491 149 V N 3.844 123.770 119.914 0.020 0.000 2.417 149 V HA 0.355 4.475 4.120 0.000 0.000 0.291 149 V C 0.016 176.116 176.094 0.010 0.000 1.024 149 V CA -0.776 61.538 62.300 0.023 0.000 0.861 149 V CB 1.318 33.153 31.823 0.020 0.000 0.985 149 V HN 0.492 nan 8.190 nan 0.000 0.436 150 L N 4.841 126.071 121.223 0.013 0.000 2.343 150 L HA 0.543 4.883 4.340 0.000 0.000 0.278 150 L C 0.088 176.947 176.870 -0.018 0.000 0.996 150 L CA -0.631 54.193 54.840 -0.027 0.000 0.831 150 L CB 1.450 43.463 42.059 -0.076 0.000 1.232 150 L HN 0.708 nan 8.230 nan 0.000 0.413 151 N N 3.527 122.222 118.700 -0.008 0.000 2.705 151 N HA -0.212 4.528 4.740 0.000 0.000 0.255 151 N C 1.003 176.538 175.510 0.041 0.000 1.008 151 N CA 1.196 54.264 53.050 0.030 0.000 0.742 151 N CB -0.713 37.767 38.487 -0.012 0.000 0.906 151 N HN 1.122 nan 8.380 nan 0.000 0.541 152 G N -1.067 107.757 108.800 0.040 0.000 2.212 152 G HA2 -0.343 3.617 3.960 0.000 0.000 0.266 152 G HA3 -0.343 3.617 3.960 0.000 0.000 0.266 152 G C -0.077 174.846 174.900 0.037 0.000 0.978 152 G CA 0.846 45.971 45.100 0.042 0.000 0.632 152 G HN 0.577 nan 8.290 nan 0.000 0.537 153 E N 0.391 120.612 120.200 0.037 0.000 2.191 153 E HA 0.471 4.821 4.350 0.000 0.000 0.274 153 E C -0.071 176.563 176.600 0.056 0.000 0.948 153 E CA -0.758 55.669 56.400 0.046 0.000 0.802 153 E CB 1.080 30.811 29.700 0.053 0.000 1.137 153 E HN 0.198 nan 8.360 nan 0.000 0.397 154 K N 1.835 122.265 120.400 0.050 0.000 2.276 154 K HA 0.209 4.529 4.320 0.000 0.000 0.283 154 K C -0.123 176.523 176.600 0.076 0.000 1.044 154 K CA -0.428 55.891 56.287 0.053 0.000 0.944 154 K CB 1.029 33.551 32.500 0.037 0.000 1.012 154 K HN 0.301 nan 8.250 nan 0.000 0.472 155 V N -0.388 119.584 119.914 0.096 0.000 2.743 155 V HA 0.362 4.482 4.120 0.000 0.000 0.301 155 V C -0.208 175.958 176.094 0.120 0.000 1.057 155 V CA -0.808 61.575 62.300 0.139 0.000 1.006 155 V CB 1.418 33.352 31.823 0.184 0.000 1.024 155 V HN 0.543 nan 8.190 nan 0.000 0.473 156 D N 1.932 122.428 120.400 0.159 0.000 2.181 156 D HA 0.728 5.368 4.640 0.000 0.000 0.248 156 D C -0.688 175.759 176.300 0.245 0.000 1.020 156 D CA -0.110 53.989 54.000 0.164 0.000 0.891 156 D CB 2.067 42.944 40.800 0.129 0.000 1.187 156 D HN 0.579 nan 8.370 nan 0.000 0.443 157 V N 1.883 121.915 119.914 0.197 0.000 2.686 157 V HA 0.544 4.664 4.120 0.000 0.000 0.306 157 V C -0.121 176.080 176.094 0.179 0.000 1.065 157 V CA -0.766 61.640 62.300 0.176 0.000 0.894 157 V CB 2.233 34.110 31.823 0.089 0.000 1.004 157 V HN 0.384 nan 8.190 nan 0.000 0.424 158 R N 3.255 123.881 120.500 0.210 0.000 2.740 158 R HA 0.547 4.887 4.340 0.000 0.000 0.273 158 R C -2.978 173.384 176.300 0.102 0.000 0.998 158 R CA -2.087 54.128 56.100 0.191 0.000 0.900 158 R CB 2.866 33.358 30.300 0.320 0.000 1.223 158 R HN 0.391 nan 8.270 nan 0.000 0.466 159 P HA -0.041 nan 4.420 nan 0.000 0.265 159 P C -0.800 176.479 177.300 -0.036 0.000 1.187 159 P CA 0.162 63.259 63.100 -0.005 0.000 0.766 159 P CB 0.548 32.262 31.700 0.024 0.000 0.820 160 A N 2.705 125.386 122.820 -0.232 0.000 2.981 160 A HA 0.358 4.678 4.320 0.000 0.000 0.280 160 A C 0.707 178.255 177.584 -0.060 0.000 1.743 160 A CA 0.105 51.862 52.037 -0.467 0.000 1.430 160 A CB -1.279 17.290 19.000 -0.718 0.000 1.085 160 A HN 0.560 nan 8.150 nan 0.000 0.597 161 T N -2.258 112.378 114.554 0.136 0.000 2.952 161 T HA 0.478 4.828 4.350 0.000 0.000 0.286 161 T C 1.077 175.899 174.700 0.203 0.000 1.024 161 T CA -0.777 61.403 62.100 0.133 0.000 1.029 161 T CB 1.217 70.143 68.868 0.097 0.000 1.094 161 T HN 0.457 nan 8.240 nan 0.000 0.515 162 R N -0.042 120.535 120.500 0.127 0.000 2.105 162 R HA -0.141 4.199 4.340 0.000 0.000 0.239 162 R C 2.643 178.991 176.300 0.080 0.000 1.135 162 R CA 1.932 58.094 56.100 0.103 0.000 0.967 162 R CB -0.346 29.994 30.300 0.065 0.000 0.861 162 R HN 0.847 nan 8.270 nan 0.000 0.442 163 Q N 0.515 120.358 119.800 0.071 0.000 2.050 163 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 163 Q C 1.467 177.499 176.000 0.052 0.000 0.980 163 Q CA 1.564 57.393 55.803 0.044 0.000 0.840 163 Q CB 0.046 28.804 28.738 0.033 0.000 0.898 163 Q HN 0.262 nan 8.270 nan 0.000 0.424 164 N N 0.509 119.285 118.700 0.126 0.000 2.244 164 N HA -0.135 4.605 4.740 0.000 0.000 0.183 164 N C 1.711 177.307 175.510 0.143 0.000 1.016 164 N CA 0.795 53.959 53.050 0.192 0.000 0.866 164 N CB -0.267 38.429 38.487 0.348 0.000 0.980 164 N HN 0.251 nan 8.380 nan 0.000 0.430 165 L N 1.220 122.471 121.223 0.047 0.000 2.017 165 L HA -0.059 4.281 4.340 0.000 0.000 0.208 165 L C 2.048 178.822 176.870 -0.160 0.000 1.073 165 L CA 1.583 56.262 54.840 -0.269 0.000 0.745 165 L CB -0.953 41.039 42.059 -0.110 0.000 0.894 165 L HN -0.012 nan 8.230 nan 0.000 0.432 166 S N -0.610 115.050 115.700 -0.066 0.000 2.370 166 S HA -0.268 4.202 4.470 0.000 0.000 0.226 166 S C 1.843 176.374 174.600 -0.115 0.000 1.033 166 S CA 1.723 59.883 58.200 -0.067 0.000 1.011 166 S CB -0.353 62.825 63.200 -0.035 0.000 0.852 166 S HN 0.605 nan 8.310 nan 0.000 0.457 167 Q N -0.354 119.365 119.800 -0.135 0.000 2.079 167 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 167 Q C 1.838 177.617 176.000 -0.368 0.000 0.974 167 Q CA 1.270 56.939 55.803 -0.224 0.000 0.840 167 Q CB -0.293 28.300 28.738 -0.241 0.000 0.898 167 Q HN 0.478 nan 8.270 nan 0.000 0.430 168 F N 1.022 120.702 119.950 -0.450 0.000 2.134 168 F HA -0.198 4.329 4.527 0.000 0.000 0.299 168 F C 2.415 177.717 175.800 -0.829 0.000 1.097 168 F CA 1.425 58.963 58.000 -0.770 0.000 1.264 168 F CB -0.104 38.153 39.000 -1.238 0.000 1.001 168 F HN 0.073 nan 8.300 nan 0.000 0.479 169 E N 0.526 120.466 120.200 -0.433 0.000 2.106 169 E HA -0.150 4.200 4.350 0.000 0.000 0.192 169 E C 2.132 178.683 176.600 -0.082 0.000 0.984 169 E CA 1.302 57.619 56.400 -0.138 0.000 0.806 169 E CB -0.415 29.280 29.700 -0.008 0.000 0.750 169 E HN 0.239 nan 8.360 nan 0.000 0.458 170 A N 0.057 122.804 122.820 -0.122 0.000 1.902 170 A HA -0.222 4.098 4.320 0.000 0.000 0.217 170 A C 2.272 179.798 177.584 -0.096 0.000 1.181 170 A CA 1.926 53.909 52.037 -0.091 0.000 0.623 170 A CB -1.020 17.921 19.000 -0.098 0.000 0.818 170 A HN 0.315 nan 8.150 nan 0.000 0.443 171 Q N -0.700 119.008 119.800 -0.154 0.000 2.084 171 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 171 Q C 2.442 178.405 176.000 -0.063 0.000 0.978 171 Q CA 1.910 57.630 55.803 -0.137 0.000 0.844 171 Q CB -0.879 27.723 28.738 -0.226 0.000 0.898 171 Q HN 0.924 nan 8.270 nan 0.000 0.426 172 A N 0.798 123.601 122.820 -0.029 0.000 1.877 172 A HA -0.146 4.174 4.320 0.000 0.000 0.216 172 A C 2.308 179.925 177.584 0.055 0.000 1.186 172 A CA 1.650 53.732 52.037 0.075 0.000 0.620 172 A CB -0.655 18.491 19.000 0.244 0.000 0.822 172 A HN 0.558 nan 8.150 nan 0.000 0.443 173 R N -0.559 119.962 120.500 0.034 0.000 2.096 173 R HA -0.144 4.196 4.340 0.000 0.000 0.235 173 R C 2.286 178.593 176.300 0.012 0.000 1.127 173 R CA 1.663 57.777 56.100 0.023 0.000 0.968 173 R CB -0.238 30.068 30.300 0.011 0.000 0.861 173 R HN 0.654 nan 8.270 nan 0.000 0.440 174 K N 0.605 121.003 120.400 -0.003 0.000 2.217 174 K HA -0.099 4.221 4.320 0.000 0.000 0.202 174 K C 1.930 178.534 176.600 0.006 0.000 1.051 174 K CA 0.974 57.256 56.287 -0.007 0.000 0.952 174 K CB 0.153 32.636 32.500 -0.028 0.000 0.736 174 K HN 0.018 nan 8.250 nan 0.000 0.453 175 R N 0.488 120.998 120.500 0.017 0.000 2.093 175 R HA -0.023 4.317 4.340 0.000 0.000 0.224 175 R C 1.954 178.286 176.300 0.053 0.000 1.101 175 R CA 1.282 57.404 56.100 0.036 0.000 0.979 175 R CB 0.030 30.357 30.300 0.045 0.000 0.877 175 R HN 0.286 nan 8.270 nan 0.000 0.441 176 E N 0.366 120.597 120.200 0.051 0.000 2.130 176 E HA -0.212 4.138 4.350 0.000 0.000 0.196 176 E C 1.255 177.881 176.600 0.044 0.000 0.998 176 E CA 1.186 57.617 56.400 0.051 0.000 0.806 176 E CB -0.276 29.447 29.700 0.039 0.000 0.738 176 E HN 0.432 nan 8.360 nan 0.000 0.459 177 C N 0.000 119.320 119.300 0.033 0.000 2.653 177 C HA 0.000 4.460 4.460 0.000 0.000 0.325 177 C CA 0.000 59.035 59.018 0.029 0.000 1.963 177 C CB 0.000 27.751 27.740 0.019 0.000 2.134 177 C HN 0.000 nan 8.230 nan 0.000 0.568