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 3k9x_1_A DATA FIRST_RESID 90 DATA SEQUENCE cETSPcQNQG KcKDXXXEYT cTcLEGFEGK NcELFTRKLc SLDNGDcDQF DATA SEQUENCE cHEEQNSVVc ScARGYTLAD NGKAcIPTGP YPCGKQTLE 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 90 c HA 0.000 nan 4.570 nan 0.000 0.325 90 c C 0.000 174.014 174.090 -0.127 0.000 1.270 90 c CA 0.000 56.228 56.329 -0.168 0.000 1.963 90 c CB 0.000 42.467 42.510 -0.071 0.000 2.134 91 E N 2.519 122.653 120.200 -0.109 0.000 2.153 91 E HA -0.153 4.198 4.350 0.001 0.000 0.194 91 E C 1.877 178.429 176.600 -0.080 0.000 0.988 91 E CA 2.253 58.606 56.400 -0.077 0.000 0.811 91 E CB -0.022 29.641 29.700 -0.061 0.000 0.746 91 E HN 0.727 nan 8.360 nan 0.000 0.466 92 T N -2.809 111.680 114.554 -0.109 0.000 3.129 92 T HA 0.141 4.491 4.350 0.001 0.000 0.251 92 T C 0.466 175.108 174.700 -0.096 0.000 1.117 92 T CA 0.398 62.440 62.100 -0.096 0.000 1.034 92 T CB -0.344 68.465 68.868 -0.099 0.000 0.968 92 T HN 0.008 nan 8.240 nan 0.000 0.526 93 S N 2.274 117.909 115.700 -0.109 0.000 3.667 93 S HA -0.063 4.407 4.470 0.001 0.000 0.405 93 S C -1.142 173.397 174.600 -0.102 0.000 0.913 93 S CA 0.393 58.537 58.200 -0.093 0.000 1.288 93 S CB -1.257 61.905 63.200 -0.063 0.000 0.905 93 S HN 0.568 nan 8.310 nan 0.000 0.550 94 P HA 0.032 nan 4.420 nan 0.000 0.225 94 P C 0.154 177.453 177.300 -0.001 0.000 1.148 94 P CA 0.482 63.493 63.100 -0.150 0.000 0.779 94 P CB -0.228 31.174 31.700 -0.497 0.000 0.780 95 c N 2.817 121.424 118.600 0.011 0.000 2.373 95 c HA 0.290 4.861 4.570 0.001 0.000 0.354 95 c C 0.955 175.031 174.090 -0.024 0.000 1.249 95 c CA -0.752 55.600 56.329 0.039 0.000 1.784 95 c CB -0.636 41.905 42.510 0.051 0.000 2.408 95 c HN 0.264 nan 8.230 nan 0.000 0.542 96 Q N 2.038 121.816 119.800 -0.036 0.000 2.396 96 Q HA 0.165 4.506 4.340 0.001 0.000 0.221 96 Q C 0.576 176.469 176.000 -0.179 0.000 1.025 96 Q CA 0.074 55.827 55.803 -0.084 0.000 0.946 96 Q CB 0.281 28.978 28.738 -0.067 0.000 1.224 96 Q HN 0.738 nan 8.270 nan 0.000 0.539 97 N N 0.919 119.484 118.700 -0.225 0.000 2.716 97 N HA -0.234 4.507 4.740 0.001 0.000 0.250 97 N C -0.701 174.567 175.510 -0.404 0.000 1.033 97 N CA 1.099 53.896 53.050 -0.422 0.000 0.727 97 N CB -0.651 37.255 38.487 -0.969 0.000 0.950 97 N HN 0.582 nan 8.380 nan 0.000 0.541 98 Q N -3.546 116.130 119.800 -0.207 0.000 2.494 98 Q HA -0.156 4.185 4.340 0.001 0.000 0.266 98 Q C 0.813 176.744 176.000 -0.114 0.000 1.053 98 Q CA 1.361 57.083 55.803 -0.135 0.000 1.029 98 Q CB -1.629 27.040 28.738 -0.115 0.000 1.423 98 Q HN 0.708 nan 8.270 nan 0.000 0.516 99 G N 0.133 108.862 108.800 -0.119 0.000 2.606 99 G HA2 0.366 4.326 3.960 0.001 0.000 0.252 99 G HA3 0.366 4.326 3.960 0.001 0.000 0.252 99 G C -0.338 174.550 174.900 -0.021 0.000 1.206 99 G CA -0.436 44.630 45.100 -0.056 0.000 0.861 99 G HN 0.014 nan 8.290 nan 0.000 0.561 100 K N -0.525 119.877 120.400 0.004 0.000 2.213 100 K HA 0.410 4.731 4.320 0.001 0.000 0.270 100 K C -0.768 175.855 176.600 0.038 0.000 1.002 100 K CA -0.616 55.679 56.287 0.014 0.000 0.868 100 K CB 1.000 33.508 32.500 0.014 0.000 1.093 100 K HN 0.438 nan 8.250 nan 0.000 0.454 101 c N 4.257 122.882 118.600 0.041 0.000 2.307 101 c HA 0.867 5.437 4.570 0.001 0.000 0.340 101 c C -0.255 173.878 174.090 0.072 0.000 1.275 101 c CA -0.238 56.140 56.329 0.082 0.000 1.811 101 c CB -0.838 41.699 42.510 0.045 0.000 2.372 101 c HN 0.903 nan 8.230 nan 0.000 0.531 102 K N 3.690 124.151 120.400 0.102 0.000 2.185 102 K HA 0.789 5.110 4.320 0.001 0.000 0.240 102 K C -0.078 176.583 176.600 0.101 0.000 0.983 102 K CA 0.267 56.599 56.287 0.075 0.000 0.873 102 K CB 0.263 32.794 32.500 0.052 0.000 1.118 102 K HN 0.962 nan 8.250 nan 0.000 0.441 108 Y N -1.902 118.396 120.300 -0.004 0.000 2.841 108 Y HA 0.724 5.275 4.550 0.001 0.000 0.373 108 Y C -1.720 174.178 175.900 -0.004 0.000 1.170 108 Y CA -1.014 57.083 58.100 -0.004 0.000 1.196 108 Y CB 0.880 39.337 38.460 -0.006 0.000 1.433 108 Y HN -0.147 nan 8.280 nan 0.000 0.479 109 T N 1.837 116.405 114.554 0.023 0.000 2.933 109 T HA 0.575 4.926 4.350 0.001 0.000 0.305 109 T C -1.601 173.129 174.700 0.051 0.000 1.092 109 T CA -0.443 61.612 62.100 -0.074 0.000 1.008 109 T CB 1.367 70.216 68.868 -0.031 0.000 1.102 109 T HN 0.850 nan 8.240 nan 0.000 0.469 110 c N 2.814 121.418 118.600 0.005 0.000 2.322 110 c HA 0.692 5.263 4.570 0.001 0.000 0.324 110 c C 0.508 174.617 174.090 0.031 0.000 1.284 110 c CA -0.627 55.736 56.329 0.056 0.000 1.606 110 c CB 0.614 43.167 42.510 0.072 0.000 2.251 110 c HN 0.885 nan 8.230 nan 0.000 0.502 111 T N 2.984 117.559 114.554 0.036 0.000 2.770 111 T HA 0.302 4.653 4.350 0.001 0.000 0.297 111 T C 0.018 174.741 174.700 0.038 0.000 0.997 111 T CA -0.225 61.894 62.100 0.032 0.000 0.949 111 T CB 0.171 69.055 68.868 0.027 0.000 0.941 111 T HN 0.759 nan 8.240 nan 0.000 0.457 112 c N 3.798 122.431 118.600 0.055 0.000 2.459 112 c HA 0.478 5.049 4.570 0.001 0.000 0.374 112 c C 1.080 175.232 174.090 0.103 0.000 1.241 112 c CA -1.185 55.192 56.329 0.079 0.000 2.352 112 c CB -0.281 42.312 42.510 0.137 0.000 2.490 112 c HN 0.771 nan 8.230 nan 0.000 0.583 113 L N 1.723 123.017 121.223 0.119 0.000 2.482 113 L HA 0.327 4.667 4.340 0.001 0.000 0.273 113 L C 1.071 178.113 176.870 0.287 0.000 1.228 113 L CA 0.227 55.175 54.840 0.182 0.000 0.827 113 L CB -0.068 42.100 42.059 0.182 0.000 1.099 113 L HN 0.901 nan 8.230 nan 0.000 0.494 114 E N 0.689 121.006 120.200 0.195 0.000 2.413 114 E HA 0.370 4.721 4.350 0.001 0.000 0.263 114 E C 1.076 177.752 176.600 0.127 0.000 1.015 114 E CA 0.328 56.808 56.400 0.132 0.000 0.916 114 E CB 0.322 30.062 29.700 0.068 0.000 0.947 114 E HN 0.929 nan 8.360 nan 0.000 0.440 115 G N 0.271 109.051 108.800 -0.033 0.000 2.194 115 G HA2 -0.128 3.833 3.960 0.001 0.000 0.236 115 G HA3 -0.128 3.833 3.960 0.001 0.000 0.236 115 G C -0.000 174.526 174.900 -0.623 0.000 0.987 115 G CA 0.135 45.032 45.100 -0.339 0.000 0.635 115 G HN 0.838 nan 8.290 nan 0.000 0.520 116 F N 1.064 121.073 119.950 0.098 0.000 2.576 116 F HA 0.714 5.242 4.527 0.001 0.000 0.313 116 F C 0.320 176.156 175.800 0.061 0.000 1.078 116 F CA -0.343 57.723 58.000 0.110 0.000 0.921 116 F CB 1.922 40.984 39.000 0.104 0.000 1.232 116 F HN 0.402 nan 8.300 nan 0.000 0.459 117 E N 0.328 120.647 120.200 0.199 0.000 2.350 117 E HA 0.780 5.130 4.350 0.001 0.000 0.243 117 E C -0.444 176.208 176.600 0.087 0.000 0.959 117 E CA -1.283 55.185 56.400 0.113 0.000 0.883 117 E CB 1.716 31.454 29.700 0.063 0.000 1.820 117 E HN 1.050 nan 8.360 nan 0.000 0.441 118 G N 0.346 109.174 108.800 0.047 0.000 2.758 118 G HA2 -0.238 3.723 3.960 0.001 0.000 0.686 118 G HA3 -0.238 3.723 3.960 0.001 0.000 0.686 118 G C 0.010 174.923 174.900 0.021 0.000 1.389 118 G CA 0.107 45.223 45.100 0.027 0.000 0.845 118 G HN 0.554 nan 8.290 nan 0.000 0.572 119 K N -0.008 120.392 120.400 0.001 0.000 2.147 119 K HA 0.011 4.332 4.320 0.001 0.000 0.205 119 K C 1.798 178.396 176.600 -0.003 0.000 1.049 119 K CA 2.018 58.291 56.287 -0.024 0.000 0.936 119 K CB -0.060 32.411 32.500 -0.048 0.000 0.722 119 K HN 0.470 nan 8.250 nan 0.000 0.446 120 N N -0.830 117.888 118.700 0.030 0.000 2.275 120 N HA 0.070 4.811 4.740 0.001 0.000 0.236 120 N C -0.727 174.809 175.510 0.043 0.000 1.154 120 N CA 0.416 53.504 53.050 0.063 0.000 0.866 120 N CB 0.589 39.126 38.487 0.084 0.000 1.093 120 N HN 0.108 nan 8.380 nan 0.000 0.515 121 c N 2.113 120.746 118.600 0.055 0.000 4.331 121 c HA -0.112 4.458 4.570 0.001 0.000 0.293 121 c C 1.795 175.940 174.090 0.092 0.000 1.436 121 c CA 0.737 57.122 56.329 0.093 0.000 1.993 121 c CB -2.160 40.366 42.510 0.026 0.000 1.266 121 c HN 0.602 nan 8.230 nan 0.000 0.795 122 E N 0.145 120.374 120.200 0.048 0.000 2.479 122 E HA 0.183 4.534 4.350 0.001 0.000 0.193 122 E C 0.181 176.747 176.600 -0.057 0.000 1.049 122 E CA 0.395 56.790 56.400 -0.008 0.000 0.870 122 E CB 0.186 29.869 29.700 -0.029 0.000 0.944 122 E HN 0.812 nan 8.360 nan 0.000 0.492 123 L N 1.319 122.551 121.223 0.015 0.000 2.333 123 L HA 0.449 4.789 4.340 0.001 0.000 0.280 123 L C -0.145 176.754 176.870 0.048 0.000 1.004 123 L CA -0.984 53.831 54.840 -0.042 0.000 0.820 123 L CB 1.330 43.389 42.059 0.000 0.000 1.247 123 L HN -0.105 nan 8.230 nan 0.000 0.416 124 F N 0.943 120.900 119.950 0.012 0.000 2.484 124 F HA 0.027 4.555 4.527 0.001 0.000 0.360 124 F C 1.755 177.476 175.800 -0.133 0.000 1.101 124 F CA -0.370 57.543 58.000 -0.145 0.000 1.251 124 F CB 1.495 40.420 39.000 -0.125 0.000 1.132 124 F HN 0.651 nan 8.300 nan 0.000 0.570 125 T N -0.364 114.192 114.554 0.003 0.000 2.937 125 T HA -0.060 4.290 4.350 0.001 0.000 0.260 125 T C 1.108 175.782 174.700 -0.042 0.000 1.051 125 T CA -0.145 61.941 62.100 -0.024 0.000 1.141 125 T CB -0.042 68.792 68.868 -0.057 0.000 0.879 125 T HN 0.533 nan 8.240 nan 0.000 0.459 126 R N 3.032 123.470 120.500 -0.105 0.000 2.537 126 R HA 0.297 4.638 4.340 0.001 0.000 0.280 126 R C -0.460 175.804 176.300 -0.059 0.000 1.058 126 R CA -0.043 55.987 56.100 -0.116 0.000 1.057 126 R CB 0.333 30.509 30.300 -0.208 0.000 0.973 126 R HN 0.643 nan 8.270 nan 0.000 0.438 127 K N 2.799 123.172 120.400 -0.045 0.000 2.615 127 K HA 0.367 4.688 4.320 0.001 0.000 0.291 127 K C -1.286 175.302 176.600 -0.021 0.000 1.017 127 K CA -1.044 55.237 56.287 -0.010 0.000 0.882 127 K CB 1.128 33.636 32.500 0.014 0.000 1.522 127 K HN 0.396 nan 8.250 nan 0.000 0.412 128 L N -0.032 121.187 121.223 -0.007 0.000 2.492 128 L HA 0.353 4.694 4.340 0.001 0.000 0.263 128 L C 1.092 177.961 176.870 -0.002 0.000 1.062 128 L CA -1.064 53.770 54.840 -0.011 0.000 0.817 128 L CB 1.115 43.170 42.059 -0.006 0.000 1.441 128 L HN 0.883 nan 8.230 nan 0.000 0.493 129 c N -0.651 117.951 118.600 0.003 0.000 2.419 129 c HA -0.117 4.454 4.570 0.001 0.000 0.283 129 c C 2.789 176.889 174.090 0.017 0.000 1.373 129 c CA 1.028 57.365 56.329 0.013 0.000 1.781 129 c CB -1.123 41.404 42.510 0.027 0.000 1.886 129 c HN 0.936 nan 8.230 nan 0.000 0.520 130 S N -0.347 115.362 115.700 0.016 0.000 2.507 130 S HA 0.017 4.488 4.470 0.001 0.000 0.235 130 S C 0.184 174.794 174.600 0.016 0.000 0.988 130 S CA 0.560 58.771 58.200 0.017 0.000 0.944 130 S CB -0.271 62.940 63.200 0.017 0.000 0.762 130 S HN 0.459 nan 8.310 nan 0.000 0.526 131 L N 2.045 123.277 121.223 0.015 0.000 2.376 131 L HA 0.481 4.822 4.340 0.001 0.000 0.275 131 L C -1.091 175.785 176.870 0.009 0.000 0.987 131 L CA 0.173 55.022 54.840 0.014 0.000 0.828 131 L CB 1.176 43.247 42.059 0.020 0.000 1.249 131 L HN -0.028 nan 8.230 nan 0.000 0.409 132 D N 3.312 123.716 120.400 0.007 0.000 2.737 132 D HA -0.273 4.368 4.640 0.001 0.000 0.233 132 D C 0.593 176.893 176.300 -0.001 0.000 1.155 132 D CA 1.449 55.450 54.000 0.002 0.000 0.667 132 D CB -0.990 39.810 40.800 -0.000 0.000 1.060 132 D HN 0.908 nan 8.370 nan 0.000 0.427 133 N N -0.929 117.774 118.700 0.005 0.000 2.708 133 N HA -0.257 4.484 4.740 0.001 0.000 0.249 133 N C 0.952 176.463 175.510 0.002 0.000 1.097 133 N CA 2.387 55.443 53.050 0.009 0.000 0.710 133 N CB -1.108 37.383 38.487 0.005 0.000 1.032 133 N HN 0.878 nan 8.380 nan 0.000 0.551 134 G N -0.443 108.355 108.800 -0.003 0.000 2.155 134 G HA2 -0.323 3.638 3.960 0.001 0.000 0.257 134 G HA3 -0.323 3.638 3.960 0.001 0.000 0.257 134 G C 0.304 175.191 174.900 -0.021 0.000 0.983 134 G CA 0.466 45.557 45.100 -0.014 0.000 0.676 134 G HN 0.698 nan 8.290 nan 0.000 0.528 135 D N -2.307 118.082 120.400 -0.018 0.000 3.059 135 D HA -0.205 4.435 4.640 0.001 0.000 0.220 135 D C 0.896 177.177 176.300 -0.032 0.000 1.169 135 D CA 1.382 55.368 54.000 -0.023 0.000 0.902 135 D CB -2.045 38.741 40.800 -0.023 0.000 1.116 135 D HN 0.769 nan 8.370 nan 0.000 0.417 136 c N 0.829 119.410 118.600 -0.032 0.000 2.601 136 c HA 0.126 4.697 4.570 0.001 0.000 0.409 136 c C 2.031 176.081 174.090 -0.067 0.000 1.293 136 c CA -0.700 55.602 56.329 -0.044 0.000 2.101 136 c CB 0.989 43.483 42.510 -0.027 0.000 2.639 136 c HN 0.170 nan 8.230 nan 0.000 0.592 137 D N 0.053 120.394 120.400 -0.098 0.000 2.117 137 D HA -0.071 4.569 4.640 0.001 0.000 0.197 137 D C 1.653 177.836 176.300 -0.195 0.000 0.987 137 D CA 1.640 55.556 54.000 -0.139 0.000 0.829 137 D CB 0.281 40.977 40.800 -0.173 0.000 0.961 137 D HN 0.728 nan 8.370 nan 0.000 0.460 138 Q N -1.616 118.034 119.800 -0.250 0.000 2.282 138 Q HA 0.231 4.572 4.340 0.001 0.000 0.193 138 Q C -0.406 175.484 176.000 -0.185 0.000 0.742 138 Q CA -0.601 54.965 55.803 -0.394 0.000 0.560 138 Q CB 0.350 28.592 28.738 -0.826 0.000 2.766 138 Q HN -0.009 nan 8.270 nan 0.000 0.318 139 F N 0.880 120.811 119.950 -0.032 0.000 2.399 139 F HA 0.363 4.890 4.527 0.001 0.000 0.342 139 F C 0.062 175.878 175.800 0.025 0.000 1.106 139 F CA -1.501 56.506 58.000 0.011 0.000 1.196 139 F CB 0.838 39.861 39.000 0.039 0.000 1.163 139 F HN 0.231 nan 8.300 nan 0.000 0.547 140 c N 5.972 124.722 118.600 0.249 0.000 2.369 140 c HA 0.697 5.268 4.570 0.001 0.000 0.322 140 c C -0.599 173.595 174.090 0.173 0.000 1.258 140 c CA -0.150 56.255 56.329 0.126 0.000 1.487 140 c CB -0.337 42.213 42.510 0.066 0.000 2.165 140 c HN 0.985 nan 8.230 nan 0.000 0.483 141 H N 2.207 121.302 119.070 0.043 0.000 2.960 141 H HA 0.613 5.170 4.556 0.001 0.000 0.338 141 H C -1.550 173.784 175.328 0.010 0.000 1.261 141 H CA -0.712 55.347 56.048 0.018 0.000 1.136 141 H CB 1.301 31.068 29.762 0.007 0.000 1.875 141 H HN 0.628 nan 8.280 nan 0.000 0.550 142 E N 0.641 120.891 120.200 0.082 0.000 2.151 142 E HA 0.308 4.659 4.350 0.001 0.000 0.275 142 E C -1.009 175.628 176.600 0.060 0.000 0.936 142 E CA -0.510 55.892 56.400 0.003 0.000 0.777 142 E CB 2.114 31.824 29.700 0.016 0.000 1.108 142 E HN 0.432 nan 8.360 nan 0.000 0.401 143 E N 2.798 122.994 120.200 -0.005 0.000 2.218 143 E HA 0.122 4.472 4.350 0.001 0.000 0.263 143 E C -0.853 175.748 176.600 0.002 0.000 0.879 143 E CA -0.615 55.806 56.400 0.034 0.000 0.762 143 E CB 1.318 31.045 29.700 0.045 0.000 1.166 143 E HN 0.351 nan 8.360 nan 0.000 0.415 144 Q N 2.198 122.003 119.800 0.008 0.000 2.478 144 Q HA -0.277 4.063 4.340 0.001 0.000 0.286 144 Q C -0.194 175.796 176.000 -0.016 0.000 1.299 144 Q CA 0.838 56.638 55.803 -0.004 0.000 0.826 144 Q CB -1.801 26.933 28.738 -0.007 0.000 1.199 144 Q HN 0.892 nan 8.270 nan 0.000 0.451 145 N N -1.390 117.301 118.700 -0.014 0.000 2.753 145 N HA -0.173 4.568 4.740 0.001 0.000 0.251 145 N C -0.934 174.553 175.510 -0.040 0.000 1.097 145 N CA 1.441 54.476 53.050 -0.024 0.000 0.786 145 N CB -0.520 37.950 38.487 -0.028 0.000 1.137 145 N HN 0.505 nan 8.380 nan 0.000 0.566 146 S N -1.213 114.461 115.700 -0.044 0.000 2.513 146 S HA 0.657 5.128 4.470 0.001 0.000 0.299 146 S C -0.249 174.302 174.600 -0.082 0.000 1.087 146 S CA -0.582 57.581 58.200 -0.061 0.000 1.012 146 S CB 1.539 64.704 63.200 -0.058 0.000 1.044 146 S HN 0.100 nan 8.310 nan 0.000 0.485 147 V N 4.553 124.414 119.914 -0.088 0.000 2.572 147 V HA 0.320 4.441 4.120 0.001 0.000 0.291 147 V C -0.317 175.682 176.094 -0.159 0.000 1.039 147 V CA 0.024 62.255 62.300 -0.115 0.000 1.055 147 V CB 1.143 32.918 31.823 -0.080 0.000 0.969 147 V HN 0.675 nan 8.190 nan 0.000 0.482 148 V N 5.054 124.797 119.914 -0.284 0.000 2.531 148 V HA 0.388 4.509 4.120 0.001 0.000 0.301 148 V C -0.067 175.875 176.094 -0.252 0.000 1.034 148 V CA -0.628 61.489 62.300 -0.304 0.000 0.865 148 V CB 1.648 33.186 31.823 -0.475 0.000 0.995 148 V HN 0.976 nan 8.190 nan 0.000 0.424 149 c N 3.628 122.173 118.600 -0.092 0.000 2.351 149 c HA 0.929 5.500 4.570 0.001 0.000 0.359 149 c C 0.761 174.886 174.090 0.058 0.000 1.193 149 c CA -0.326 55.999 56.329 -0.007 0.000 2.270 149 c CB 1.011 43.506 42.510 -0.026 0.000 2.369 149 c HN 1.064 nan 8.230 nan 0.000 0.553 150 S N -0.146 115.625 115.700 0.120 0.000 2.688 150 S HA 0.827 5.297 4.470 0.001 0.000 0.275 150 S C -1.248 173.360 174.600 0.015 0.000 1.175 150 S CA -0.648 57.642 58.200 0.150 0.000 0.818 150 S CB 0.774 64.152 63.200 0.297 0.000 1.157 150 S HN 0.841 nan 8.310 nan 0.000 0.482 151 c N 0.506 119.111 118.600 0.008 0.000 2.994 151 c HA 0.981 5.552 4.570 0.001 0.000 0.304 151 c C 0.947 174.995 174.090 -0.069 0.000 1.273 151 c CA -0.308 55.867 56.329 -0.257 0.000 1.537 151 c CB 1.051 43.501 42.510 -0.100 0.000 2.001 151 c HN 1.251 nan 8.230 nan 0.000 0.471 152 A N 1.127 123.828 122.820 -0.199 0.000 2.388 152 A HA 0.765 5.085 4.320 0.001 0.000 0.280 152 A C 0.232 177.997 177.584 0.302 0.000 1.377 152 A CA -0.475 51.680 52.037 0.196 0.000 0.863 152 A CB 0.103 19.188 19.000 0.141 0.000 1.416 152 A HN 1.008 nan 8.150 nan 0.000 0.517 153 R N -0.985 119.674 120.500 0.264 0.000 2.449 153 R HA 0.438 4.779 4.340 0.001 0.000 0.296 153 R C 0.626 177.000 176.300 0.123 0.000 1.047 153 R CA 0.732 56.936 56.100 0.175 0.000 1.018 153 R CB -0.207 30.169 30.300 0.126 0.000 0.962 153 R HN 1.996 nan 8.270 nan 0.000 0.428 154 G N 1.458 110.268 108.800 0.018 0.000 2.148 154 G HA2 -0.228 3.733 3.960 0.001 0.000 0.203 154 G HA3 -0.228 3.733 3.960 0.001 0.000 0.203 154 G C -0.858 173.770 174.900 -0.453 0.000 0.993 154 G CA 0.007 44.986 45.100 -0.201 0.000 0.661 154 G HN 0.606 nan 8.290 nan 0.000 0.518 155 Y N 0.122 120.419 120.300 -0.005 0.000 2.553 155 Y HA 0.687 5.238 4.550 0.001 0.000 0.347 155 Y C 0.522 176.415 175.900 -0.012 0.000 1.019 155 Y CA -0.268 57.818 58.100 -0.022 0.000 1.032 155 Y CB 2.178 40.604 38.460 -0.057 0.000 1.284 155 Y HN 0.358 nan 8.280 nan 0.000 0.466 156 T N -0.116 114.527 114.554 0.148 0.000 2.856 156 T HA 0.565 4.915 4.350 0.001 0.000 0.283 156 T C -1.096 173.649 174.700 0.074 0.000 1.008 156 T CA -0.860 61.294 62.100 0.090 0.000 0.997 156 T CB 1.423 70.321 68.868 0.050 0.000 0.992 156 T HN 0.520 nan 8.240 nan 0.000 0.454 157 L N 3.431 124.684 121.223 0.051 0.000 2.410 157 L HA 0.622 4.963 4.340 0.001 0.000 0.273 157 L C 0.639 177.521 176.870 0.020 0.000 1.144 157 L CA 0.044 54.900 54.840 0.026 0.000 0.863 157 L CB -0.403 41.672 42.059 0.027 0.000 1.140 157 L HN 1.026 nan 8.230 nan 0.000 0.463 158 A N 3.822 126.648 122.820 0.010 0.000 2.386 158 A HA 0.158 4.479 4.320 0.001 0.000 0.246 158 A C 0.966 178.552 177.584 0.003 0.000 1.089 158 A CA -0.028 52.013 52.037 0.007 0.000 0.790 158 A CB 0.044 19.044 19.000 0.001 0.000 1.042 158 A HN 0.860 nan 8.150 nan 0.000 0.497 159 D N 0.636 121.037 120.400 0.002 0.000 2.218 159 D HA -0.165 4.475 4.640 0.001 0.000 0.204 159 D C 1.441 177.738 176.300 -0.004 0.000 0.976 159 D CA 1.688 55.688 54.000 0.001 0.000 0.853 159 D CB -0.197 40.603 40.800 0.001 0.000 0.939 159 D HN 0.746 nan 8.370 nan 0.000 0.481 160 N N 0.505 119.201 118.700 -0.007 0.000 2.609 160 N HA -0.082 4.659 4.740 0.001 0.000 0.190 160 N C 1.410 176.911 175.510 -0.016 0.000 1.157 160 N CA 1.304 54.348 53.050 -0.011 0.000 0.918 160 N CB -0.374 38.106 38.487 -0.012 0.000 0.978 160 N HN 0.185 nan 8.380 nan 0.000 0.448 161 G N -0.330 108.462 108.800 -0.014 0.000 2.162 161 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 161 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 161 G C 0.816 175.700 174.900 -0.026 0.000 0.976 161 G CA 0.861 45.950 45.100 -0.018 0.000 0.655 161 G HN 0.543 nan 8.290 nan 0.000 0.533 162 K N -0.683 119.700 120.400 -0.028 0.000 2.494 162 K HA 0.545 4.866 4.320 0.001 0.000 0.201 162 K C 1.486 178.057 176.600 -0.049 0.000 1.338 162 K CA 0.348 56.612 56.287 -0.038 0.000 0.935 162 K CB 0.445 32.925 32.500 -0.035 0.000 1.514 162 K HN 0.545 nan 8.250 nan 0.000 0.490 163 A N 1.328 124.124 122.820 -0.041 0.000 2.425 163 A HA 0.254 4.575 4.320 0.001 0.000 0.242 163 A C -0.204 177.351 177.584 -0.049 0.000 1.077 163 A CA 0.016 52.025 52.037 -0.046 0.000 0.781 163 A CB 0.134 19.118 19.000 -0.026 0.000 1.020 163 A HN 0.420 nan 8.150 nan 0.000 0.494 164 c N 2.767 121.326 118.600 -0.069 0.000 2.319 164 c HA 0.522 5.092 4.570 0.001 0.000 0.323 164 c C -0.201 173.952 174.090 0.106 0.000 1.277 164 c CA -0.621 55.683 56.329 -0.043 0.000 1.517 164 c CB -0.073 42.274 42.510 -0.271 0.000 2.206 164 c HN 0.601 nan 8.230 nan 0.000 0.486 165 I N 6.399 127.058 120.570 0.148 0.000 2.336 165 I HA 0.337 4.507 4.170 0.001 0.000 0.292 165 I C -1.850 174.352 176.117 0.142 0.000 0.991 165 I CA -2.768 58.607 61.300 0.126 0.000 1.227 165 I CB 1.151 39.183 38.000 0.053 0.000 1.366 165 I HN 0.341 nan 8.210 nan 0.000 0.466 166 P HA 0.097 nan 4.420 nan 0.000 0.269 166 P C 0.549 177.756 177.300 -0.155 0.000 1.215 166 P CA 0.030 63.005 63.100 -0.207 0.000 0.780 166 P CB 0.598 32.194 31.700 -0.175 0.000 0.898 167 T N -1.614 112.813 114.554 -0.211 0.000 3.069 167 T HA 0.475 4.826 4.350 0.001 0.000 0.252 167 T C 0.713 175.354 174.700 -0.099 0.000 1.053 167 T CA 0.065 62.097 62.100 -0.114 0.000 0.964 167 T CB -0.303 68.510 68.868 -0.091 0.000 1.005 167 T HN 0.667 nan 8.240 nan 0.000 0.532 168 G N 1.574 110.295 108.800 -0.130 0.000 2.349 168 G HA2 0.473 4.434 3.960 0.001 0.000 0.294 168 G HA3 0.473 4.434 3.960 0.001 0.000 0.294 168 G C -2.491 172.311 174.900 -0.162 0.000 1.380 168 G CA -0.677 44.361 45.100 -0.103 0.000 0.811 168 G HN -0.157 nan 8.290 nan 0.000 0.519 169 P HA 0.063 nan 4.420 nan 0.000 0.233 169 P C -0.426 176.456 177.300 -0.697 0.000 1.167 169 P CA 0.930 63.761 63.100 -0.448 0.000 0.770 169 P CB 0.127 31.499 31.700 -0.547 0.000 0.837 170 Y N 1.264 121.524 120.300 -0.068 0.000 2.495 170 Y HA 0.336 4.887 4.550 0.001 0.000 0.362 170 Y C -1.829 174.016 175.900 -0.092 0.000 0.956 170 Y CA -2.687 55.378 58.100 -0.058 0.000 1.127 170 Y CB 0.024 38.462 38.460 -0.037 0.000 1.173 170 Y HN 0.037 nan 8.280 nan 0.000 0.639 171 P HA 0.148 nan 4.420 nan 0.000 0.274 171 P C 0.218 177.504 177.300 -0.023 0.000 1.246 171 P CA -0.361 62.595 63.100 -0.239 0.000 0.795 171 P CB 1.052 32.357 31.700 -0.659 0.000 1.006 172 C N -1.455 117.872 119.300 0.045 0.000 2.689 172 C HA 0.582 5.042 4.460 0.001 0.000 0.409 172 C C 1.601 176.717 174.990 0.209 0.000 1.293 172 C CA 0.529 59.640 59.018 0.154 0.000 2.136 172 C CB -0.876 26.966 27.740 0.171 0.000 2.719 172 C HN 1.014 nan 8.230 nan 0.000 0.644 173 G N 1.812 110.697 108.800 0.140 0.000 2.168 173 G HA2 -0.187 3.774 3.960 0.001 0.000 0.263 173 G HA3 -0.187 3.774 3.960 0.001 0.000 0.263 173 G C -0.129 174.832 174.900 0.102 0.000 0.977 173 G CA 0.497 45.664 45.100 0.112 0.000 0.659 173 G HN 0.870 nan 8.290 nan 0.000 0.533 174 K N 0.899 121.368 120.400 0.116 0.000 2.235 174 K HA 0.385 4.706 4.320 0.001 0.000 0.266 174 K C 0.691 177.340 176.600 0.081 0.000 0.980 174 K CA -0.542 55.800 56.287 0.090 0.000 0.849 174 K CB 1.340 33.894 32.500 0.091 0.000 1.098 174 K HN 0.514 nan 8.250 nan 0.000 0.445 175 Q N 1.018 120.855 119.800 0.062 0.000 2.333 175 Q HA -0.010 4.330 4.340 0.001 0.000 0.299 175 Q C 0.151 176.193 176.000 0.071 0.000 1.067 175 Q CA 0.624 56.463 55.803 0.060 0.000 0.943 175 Q CB 0.208 28.971 28.738 0.042 0.000 1.233 175 Q HN 0.541 nan 8.270 nan 0.000 0.401 176 T N -0.153 114.457 114.554 0.095 0.000 2.794 176 T HA 0.267 4.617 4.350 0.001 0.000 0.296 176 T C 0.989 175.736 174.700 0.079 0.000 0.949 176 T CA -0.588 61.591 62.100 0.132 0.000 1.101 176 T CB 0.490 69.498 68.868 0.233 0.000 0.905 176 T HN 0.517 nan 8.240 nan 0.000 0.516 177 L N 1.267 122.514 121.223 0.041 0.000 2.162 177 L HA 0.316 4.657 4.340 0.001 0.000 0.205 177 L C 1.713 178.600 176.870 0.029 0.000 1.086 177 L CA 1.197 56.048 54.840 0.019 0.000 0.778 177 L CB -0.667 41.384 42.059 -0.013 0.000 0.928 177 L HN 0.975 nan 8.230 nan 0.000 0.446 178 E N 0.000 120.226 120.200 0.043 0.000 2.725 178 E HA 0.000 4.351 4.350 0.001 0.000 0.291 178 E CA 0.000 56.441 56.400 0.069 0.000 0.976 178 E CB 0.000 29.717 29.700 0.028 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440