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 3ens_1_A DATA FIRST_RESID 90 DATA SEQUENCE cXXSPcQNQG 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 0.000 174.020 174.090 -0.116 0.000 1.270 90 c CA 0.000 56.243 56.329 -0.144 0.000 1.963 90 c CB 0.000 42.474 42.510 -0.060 0.000 2.134 94 P HA 0.346 nan 4.420 nan 0.000 0.214 94 P C 0.037 177.269 177.300 -0.115 0.000 1.119 94 P CA 0.142 63.074 63.100 -0.279 0.000 0.921 94 P CB 0.071 31.297 31.700 -0.790 0.000 0.820 95 c N 2.074 120.626 118.600 -0.080 0.000 2.641 95 c HA 0.150 4.720 4.570 0.001 0.000 0.412 95 c C 0.626 174.700 174.090 -0.027 0.000 1.312 95 c CA -0.016 56.317 56.329 0.005 0.000 1.838 95 c CB -0.684 41.838 42.510 0.020 0.000 2.682 95 c HN 0.312 nan 8.230 nan 0.000 0.627 96 Q N 1.333 121.118 119.800 -0.025 0.000 2.418 96 Q HA 0.306 4.647 4.340 0.001 0.000 0.276 96 Q C 0.117 176.028 176.000 -0.148 0.000 1.081 96 Q CA -0.641 55.126 55.803 -0.061 0.000 0.864 96 Q CB 0.648 29.369 28.738 -0.027 0.000 1.384 96 Q HN 0.746 nan 8.270 nan 0.000 0.467 97 N N 1.004 119.581 118.700 -0.205 0.000 2.708 97 N HA -0.223 4.518 4.740 0.001 0.000 0.251 97 N C -0.761 174.517 175.510 -0.387 0.000 1.017 97 N CA 1.145 53.941 53.050 -0.424 0.000 0.742 97 N CB -0.683 37.219 38.487 -0.976 0.000 0.943 97 N HN 0.606 nan 8.380 nan 0.000 0.539 98 Q N -3.703 115.979 119.800 -0.198 0.000 2.494 98 Q HA -0.163 4.177 4.340 0.001 0.000 0.266 98 Q C 0.858 176.796 176.000 -0.104 0.000 1.053 98 Q CA 1.417 57.143 55.803 -0.128 0.000 1.029 98 Q CB -1.702 26.970 28.738 -0.111 0.000 1.423 98 Q HN 0.704 nan 8.270 nan 0.000 0.516 99 G N -0.803 107.936 108.800 -0.102 0.000 2.599 99 G HA2 0.595 4.556 3.960 0.001 0.000 0.264 99 G HA3 0.595 4.556 3.960 0.001 0.000 0.264 99 G C -0.216 174.676 174.900 -0.013 0.000 1.200 99 G CA -0.040 45.036 45.100 -0.039 0.000 0.896 99 G HN 0.391 nan 8.290 nan 0.000 0.536 100 K N -1.385 119.022 120.400 0.012 0.000 2.156 100 K HA 0.533 4.853 4.320 0.001 0.000 0.271 100 K C -0.212 176.412 176.600 0.040 0.000 0.995 100 K CA -0.505 55.793 56.287 0.018 0.000 0.890 100 K CB 1.136 33.648 32.500 0.020 0.000 1.073 100 K HN 1.124 nan 8.250 nan 0.000 0.454 101 c N 3.640 122.260 118.600 0.034 0.000 2.251 101 c HA 0.686 5.257 4.570 0.001 0.000 0.323 101 c C -0.186 173.942 174.090 0.062 0.000 1.241 101 c CA -0.426 55.941 56.329 0.064 0.000 1.601 101 c CB -0.942 41.573 42.510 0.009 0.000 2.251 101 c HN 0.788 nan 8.230 nan 0.000 0.488 102 K N 4.147 124.601 120.400 0.090 0.000 2.389 102 K HA 0.419 4.740 4.320 0.001 0.000 0.261 102 K C -0.290 176.365 176.600 0.092 0.000 1.014 102 K CA -0.422 55.907 56.287 0.069 0.000 0.920 102 K CB 1.165 33.694 32.500 0.048 0.000 1.149 102 K HN 0.889 nan 8.250 nan 0.000 0.444 108 Y N -2.117 118.182 120.300 -0.000 0.000 2.764 108 Y HA 0.901 5.452 4.550 0.001 0.000 0.331 108 Y C -1.172 174.728 175.900 0.001 0.000 1.280 108 Y CA -0.937 57.163 58.100 -0.000 0.000 1.065 108 Y CB 1.478 39.937 38.460 -0.002 0.000 1.319 108 Y HN 0.637 nan 8.280 nan 0.000 0.453 109 T N 0.890 115.486 114.554 0.070 0.000 2.956 109 T HA 0.508 4.859 4.350 0.001 0.000 0.312 109 T C -1.683 173.078 174.700 0.101 0.000 1.151 109 T CA -0.484 61.602 62.100 -0.022 0.000 1.024 109 T CB 1.254 70.109 68.868 -0.023 0.000 1.140 109 T HN 0.851 nan 8.240 nan 0.000 0.473 110 c N 2.893 121.538 118.600 0.075 0.000 2.298 110 c HA 0.635 5.206 4.570 0.001 0.000 0.323 110 c C 0.693 174.819 174.090 0.060 0.000 1.284 110 c CA -0.694 55.696 56.329 0.101 0.000 1.577 110 c CB 0.322 42.909 42.510 0.128 0.000 2.249 110 c HN 0.893 nan 8.230 nan 0.000 0.497 111 T N 3.119 117.706 114.554 0.054 0.000 2.762 111 T HA 0.267 4.617 4.350 0.001 0.000 0.303 111 T C 0.222 174.953 174.700 0.051 0.000 0.977 111 T CA -0.208 61.919 62.100 0.046 0.000 0.961 111 T CB -0.020 68.870 68.868 0.036 0.000 0.944 111 T HN 0.774 nan 8.240 nan 0.000 0.481 112 c N 3.811 122.452 118.600 0.068 0.000 2.520 112 c HA 0.484 5.055 4.570 0.001 0.000 0.376 112 c C 1.096 175.250 174.090 0.107 0.000 1.268 112 c CA -1.179 55.206 56.329 0.093 0.000 2.414 112 c CB -0.339 42.261 42.510 0.150 0.000 2.521 112 c HN 0.757 nan 8.230 nan 0.000 0.618 113 L N 1.131 122.436 121.223 0.137 0.000 2.475 113 L HA 0.223 4.564 4.340 0.001 0.000 0.253 113 L C 0.833 177.839 176.870 0.226 0.000 1.198 113 L CA -0.090 54.849 54.840 0.164 0.000 0.814 113 L CB 0.068 42.230 42.059 0.171 0.000 1.134 113 L HN 0.651 nan 8.230 nan 0.000 0.478 114 E N 0.548 120.834 120.200 0.144 0.000 2.442 114 E HA 0.094 4.444 4.350 0.001 0.000 0.262 114 E C 0.818 177.445 176.600 0.045 0.000 1.004 114 E CA 0.948 57.397 56.400 0.081 0.000 0.928 114 E CB 0.346 30.065 29.700 0.032 0.000 0.937 114 E HN 0.839 nan 8.360 nan 0.000 0.446 115 G N 2.472 111.222 108.800 -0.084 0.000 2.213 115 G HA2 -0.263 3.697 3.960 0.001 0.000 0.236 115 G HA3 -0.263 3.697 3.960 0.001 0.000 0.236 115 G C -0.200 174.336 174.900 -0.606 0.000 0.991 115 G CA -0.255 44.616 45.100 -0.382 0.000 0.629 115 G HN 0.407 nan 8.290 nan 0.000 0.517 116 F N 1.182 121.173 119.950 0.069 0.000 2.563 116 F HA 0.720 5.248 4.527 0.001 0.000 0.316 116 F C 0.351 176.200 175.800 0.082 0.000 1.076 116 F CA -0.310 57.761 58.000 0.119 0.000 0.921 116 F CB 1.949 41.024 39.000 0.126 0.000 1.209 116 F HN 0.418 nan 8.300 nan 0.000 0.462 117 E N 0.236 120.590 120.200 0.256 0.000 2.421 117 E HA 0.790 5.141 4.350 0.001 0.000 0.265 117 E C -0.584 176.090 176.600 0.122 0.000 0.990 117 E CA -1.330 55.159 56.400 0.148 0.000 0.874 117 E CB 1.907 31.660 29.700 0.089 0.000 1.646 117 E HN 1.057 nan 8.360 nan 0.000 0.451 118 G N 0.404 109.248 108.800 0.073 0.000 2.690 118 G HA2 -0.250 3.710 3.960 0.001 0.000 0.686 118 G HA3 -0.250 3.710 3.960 0.001 0.000 0.686 118 G C 0.149 175.078 174.900 0.047 0.000 1.277 118 G CA 0.027 45.157 45.100 0.051 0.000 0.799 118 G HN 0.730 nan 8.290 nan 0.000 0.613 119 K N -0.178 120.237 120.400 0.025 0.000 2.160 119 K HA -0.092 4.229 4.320 0.001 0.000 0.206 119 K C 1.444 178.076 176.600 0.054 0.000 1.047 119 K CA 1.976 58.268 56.287 0.008 0.000 0.930 119 K CB -0.188 32.297 32.500 -0.024 0.000 0.720 119 K HN 0.510 nan 8.250 nan 0.000 0.450 120 N N -0.638 118.110 118.700 0.081 0.000 2.235 120 N HA 0.097 4.837 4.740 0.001 0.000 0.231 120 N C -0.758 174.800 175.510 0.080 0.000 1.177 120 N CA 0.230 53.347 53.050 0.112 0.000 0.874 120 N CB 0.603 39.162 38.487 0.120 0.000 1.097 120 N HN 0.178 nan 8.380 nan 0.000 0.518 121 c N 2.345 121.000 118.600 0.092 0.000 4.365 121 c HA -0.108 4.462 4.570 0.001 0.000 0.299 121 c C 1.742 175.918 174.090 0.143 0.000 1.409 121 c CA 0.679 57.086 56.329 0.129 0.000 2.007 121 c CB -2.182 40.369 42.510 0.068 0.000 1.264 121 c HN 0.615 nan 8.230 nan 0.000 0.777 122 E N -0.029 120.237 120.200 0.111 0.000 2.474 122 E HA 0.216 4.566 4.350 0.001 0.000 0.195 122 E C 0.172 176.794 176.600 0.036 0.000 1.039 122 E CA 0.321 56.764 56.400 0.073 0.000 0.881 122 E CB 0.207 29.920 29.700 0.021 0.000 0.970 122 E HN 0.819 nan 8.360 nan 0.000 0.486 123 L N 1.202 122.489 121.223 0.106 0.000 2.346 123 L HA 0.479 4.820 4.340 0.001 0.000 0.276 123 L C -0.116 176.879 176.870 0.208 0.000 1.006 123 L CA -1.045 53.799 54.840 0.006 0.000 0.817 123 L CB 1.411 43.476 42.059 0.009 0.000 1.272 123 L HN -0.120 nan 8.230 nan 0.000 0.421 124 F N 0.405 120.386 119.950 0.051 0.000 2.429 124 F HA 0.117 4.645 4.527 0.001 0.000 0.348 124 F C 1.686 177.426 175.800 -0.100 0.000 1.109 124 F CA -0.629 57.313 58.000 -0.097 0.000 1.232 124 F CB 1.543 40.476 39.000 -0.111 0.000 1.157 124 F HN 0.676 nan 8.300 nan 0.000 0.564 125 T N -0.697 113.876 114.554 0.032 0.000 2.852 125 T HA -0.092 4.258 4.350 0.001 0.000 0.256 125 T C 1.218 175.907 174.700 -0.019 0.000 1.038 125 T CA -0.089 62.008 62.100 -0.005 0.000 1.141 125 T CB -0.156 68.686 68.868 -0.043 0.000 0.869 125 T HN 0.521 nan 8.240 nan 0.000 0.439 126 R N 3.601 124.056 120.500 -0.075 0.000 2.543 126 R HA 0.075 4.415 4.340 0.001 0.000 0.348 126 R C -0.345 175.949 176.300 -0.010 0.000 0.981 126 R CA 0.193 56.249 56.100 -0.074 0.000 1.019 126 R CB -0.035 30.176 30.300 -0.149 0.000 0.944 126 R HN 0.633 nan 8.270 nan 0.000 0.425 127 K N 4.036 124.435 120.400 -0.001 0.000 2.395 127 K HA 0.467 4.788 4.320 0.001 0.000 0.245 127 K C -0.491 176.110 176.600 0.002 0.000 1.017 127 K CA -1.064 55.235 56.287 0.020 0.000 0.852 127 K CB 1.397 33.912 32.500 0.026 0.000 1.311 127 K HN 0.242 nan 8.250 nan 0.000 0.452 128 L N -0.012 121.217 121.223 0.009 0.000 2.440 128 L HA 0.259 4.599 4.340 0.001 0.000 0.262 128 L C 1.214 178.087 176.870 0.005 0.000 1.072 128 L CA -1.145 53.696 54.840 0.001 0.000 0.798 128 L CB 0.981 43.044 42.059 0.008 0.000 1.307 128 L HN 0.845 nan 8.230 nan 0.000 0.475 129 c N -0.687 117.917 118.600 0.006 0.000 2.419 129 c HA -0.126 4.444 4.570 0.001 0.000 0.283 129 c C 2.885 176.986 174.090 0.018 0.000 1.373 129 c CA 0.969 57.307 56.329 0.015 0.000 1.781 129 c CB -1.227 41.299 42.510 0.028 0.000 1.886 129 c HN 0.991 nan 8.230 nan 0.000 0.520 130 S N -0.274 115.435 115.700 0.016 0.000 2.469 130 S HA -0.051 4.420 4.470 0.001 0.000 0.238 130 S C 0.249 174.857 174.600 0.013 0.000 0.998 130 S CA 0.772 58.981 58.200 0.015 0.000 0.957 130 S CB -0.297 62.912 63.200 0.015 0.000 0.764 130 S HN 0.494 nan 8.310 nan 0.000 0.514 131 L N 1.611 122.841 121.223 0.012 0.000 2.381 131 L HA 0.486 4.826 4.340 0.001 0.000 0.274 131 L C -0.936 175.938 176.870 0.007 0.000 0.988 131 L CA 0.289 55.134 54.840 0.009 0.000 0.824 131 L CB 1.407 43.471 42.059 0.010 0.000 1.263 131 L HN -0.011 nan 8.230 nan 0.000 0.410 132 D N 3.115 123.517 120.400 0.004 0.000 2.882 132 D HA -0.271 4.370 4.640 0.001 0.000 0.229 132 D C 0.523 176.824 176.300 0.002 0.000 1.167 132 D CA 1.503 55.504 54.000 0.002 0.000 0.759 132 D CB -0.865 39.935 40.800 -0.000 0.000 1.088 132 D HN 0.919 nan 8.370 nan 0.000 0.425 133 N N -0.952 117.753 118.700 0.008 0.000 2.708 133 N HA -0.246 4.494 4.740 0.001 0.000 0.249 133 N C 0.903 176.417 175.510 0.007 0.000 1.097 133 N CA 2.312 55.370 53.050 0.013 0.000 0.710 133 N CB -1.231 37.263 38.487 0.011 0.000 1.032 133 N HN 0.802 nan 8.380 nan 0.000 0.551 134 G N -0.232 108.570 108.800 0.002 0.000 2.180 134 G HA2 -0.338 3.622 3.960 0.001 0.000 0.263 134 G HA3 -0.338 3.622 3.960 0.001 0.000 0.263 134 G C 0.384 175.277 174.900 -0.012 0.000 0.989 134 G CA 0.670 45.766 45.100 -0.007 0.000 0.692 134 G HN 0.749 nan 8.290 nan 0.000 0.526 135 D N -2.639 117.755 120.400 -0.010 0.000 3.077 135 D HA -0.194 4.447 4.640 0.001 0.000 0.212 135 D C 0.906 177.194 176.300 -0.021 0.000 1.125 135 D CA 1.314 55.305 54.000 -0.014 0.000 0.970 135 D CB -2.033 38.759 40.800 -0.014 0.000 1.110 135 D HN 0.756 nan 8.370 nan 0.000 0.419 136 c N 0.852 119.440 118.600 -0.020 0.000 2.605 136 c HA 0.147 4.717 4.570 0.001 0.000 0.404 136 c C 1.970 176.030 174.090 -0.051 0.000 1.284 136 c CA -0.627 55.684 56.329 -0.031 0.000 2.199 136 c CB 0.916 43.418 42.510 -0.013 0.000 2.647 136 c HN 0.167 nan 8.230 nan 0.000 0.604 137 D N -0.218 120.133 120.400 -0.081 0.000 2.194 137 D HA -0.017 4.624 4.640 0.001 0.000 0.204 137 D C 1.539 177.736 176.300 -0.173 0.000 0.964 137 D CA 1.316 55.250 54.000 -0.111 0.000 0.846 137 D CB 0.320 41.050 40.800 -0.117 0.000 0.962 137 D HN 0.705 nan 8.370 nan 0.000 0.490 138 Q N -1.183 118.481 119.800 -0.228 0.000 2.784 138 Q HA 0.230 4.570 4.340 0.001 0.000 0.207 138 Q C -0.380 175.509 176.000 -0.185 0.000 1.021 138 Q CA -0.650 54.926 55.803 -0.379 0.000 0.417 138 Q CB 0.290 28.568 28.738 -0.767 0.000 4.567 138 Q HN -0.035 nan 8.270 nan 0.000 0.306 139 F N 0.997 120.926 119.950 -0.035 0.000 2.429 139 F HA 0.307 4.834 4.527 0.000 0.000 0.348 139 F C 0.212 176.033 175.800 0.035 0.000 1.109 139 F CA -1.271 56.734 58.000 0.008 0.000 1.232 139 F CB 0.595 39.609 39.000 0.023 0.000 1.157 139 F HN 0.236 nan 8.300 nan 0.000 0.564 140 c N 5.888 124.640 118.600 0.254 0.000 2.547 140 c HA 0.734 5.304 4.570 0.001 0.000 0.313 140 c C -1.020 173.181 174.090 0.185 0.000 1.191 140 c CA -0.147 56.270 56.329 0.146 0.000 1.474 140 c CB 0.285 42.840 42.510 0.074 0.000 2.081 140 c HN 1.001 nan 8.230 nan 0.000 0.476 141 H N 2.511 121.606 119.070 0.042 0.000 3.046 141 H HA 0.513 5.070 4.556 0.001 0.000 0.363 141 H C -1.517 173.819 175.328 0.014 0.000 1.203 141 H CA -0.499 55.562 56.048 0.020 0.000 1.169 141 H CB 1.096 30.864 29.762 0.010 0.000 1.851 141 H HN 0.693 nan 8.280 nan 0.000 0.546 142 E N 1.095 121.285 120.200 -0.015 0.000 2.283 142 E HA 0.311 4.662 4.350 0.001 0.000 0.271 142 E C -0.710 175.867 176.600 -0.038 0.000 1.031 142 E CA -0.541 55.817 56.400 -0.071 0.000 0.868 142 E CB 1.614 31.307 29.700 -0.011 0.000 1.094 142 E HN 0.545 nan 8.360 nan 0.000 0.401 143 E N 2.141 122.301 120.200 -0.066 0.000 2.649 143 E HA 0.023 4.374 4.350 0.001 0.000 0.310 143 E C -1.400 175.187 176.600 -0.023 0.000 1.036 143 E CA -0.297 56.089 56.400 -0.023 0.000 0.772 143 E CB 0.395 30.067 29.700 -0.047 0.000 1.513 143 E HN 0.341 nan 8.360 nan 0.000 0.384 144 Q N 2.345 122.140 119.800 -0.007 0.000 2.454 144 Q HA -0.215 4.125 4.340 0.001 0.000 0.307 144 Q C -0.298 175.690 176.000 -0.020 0.000 1.430 144 Q CA 0.598 56.395 55.803 -0.010 0.000 0.786 144 Q CB -1.990 26.741 28.738 -0.011 0.000 1.115 144 Q HN 0.884 nan 8.270 nan 0.000 0.389 145 N N -1.891 116.799 118.700 -0.017 0.000 2.678 145 N HA -0.192 4.548 4.740 0.001 0.000 0.250 145 N C -0.361 175.128 175.510 -0.035 0.000 1.136 145 N CA 1.581 54.618 53.050 -0.022 0.000 0.757 145 N CB -0.628 37.847 38.487 -0.021 0.000 1.135 145 N HN 0.533 nan 8.380 nan 0.000 0.565 146 S N -0.539 115.134 115.700 -0.044 0.000 2.513 146 S HA 0.609 5.080 4.470 0.001 0.000 0.299 146 S C -0.103 174.445 174.600 -0.087 0.000 1.087 146 S CA -0.603 57.561 58.200 -0.060 0.000 1.012 146 S CB 1.971 65.137 63.200 -0.057 0.000 1.044 146 S HN -0.002 nan 8.310 nan 0.000 0.485 147 V N 4.527 124.389 119.914 -0.088 0.000 2.498 147 V HA 0.462 4.583 4.120 0.001 0.000 0.279 147 V C -0.440 175.563 176.094 -0.151 0.000 1.048 147 V CA -0.313 61.918 62.300 -0.115 0.000 0.967 147 V CB 1.422 33.203 31.823 -0.071 0.000 0.988 147 V HN 0.689 nan 8.190 nan 0.000 0.473 148 V N 4.670 124.423 119.914 -0.268 0.000 2.407 148 V HA 0.343 4.463 4.120 0.001 0.000 0.291 148 V C -0.102 175.891 176.094 -0.169 0.000 1.018 148 V CA -0.583 61.564 62.300 -0.254 0.000 0.842 148 V CB 1.569 33.171 31.823 -0.369 0.000 0.996 148 V HN 0.990 nan 8.190 nan 0.000 0.426 149 c N 4.025 122.603 118.600 -0.037 0.000 2.405 149 c HA 0.855 5.426 4.570 0.001 0.000 0.365 149 c C 0.880 175.027 174.090 0.096 0.000 1.233 149 c CA -0.394 55.957 56.329 0.037 0.000 2.230 149 c CB 0.577 43.089 42.510 0.002 0.000 2.443 149 c HN 1.008 nan 8.230 nan 0.000 0.556 150 S N 0.453 116.247 115.700 0.156 0.000 2.720 150 S HA 0.852 5.322 4.470 0.001 0.000 0.287 150 S C -1.015 173.602 174.600 0.027 0.000 1.168 150 S CA -0.628 57.669 58.200 0.161 0.000 0.832 150 S CB 0.852 64.217 63.200 0.275 0.000 1.166 150 S HN 0.824 nan 8.310 nan 0.000 0.493 151 c N 0.424 119.034 118.600 0.016 0.000 2.971 151 c HA 0.977 5.548 4.570 0.001 0.000 0.310 151 c C 0.990 175.052 174.090 -0.047 0.000 1.285 151 c CA -0.427 55.759 56.329 -0.237 0.000 1.593 151 c CB 1.111 43.547 42.510 -0.124 0.000 2.076 151 c HN 1.210 nan 8.230 nan 0.000 0.472 152 A N 0.964 123.667 122.820 -0.194 0.000 2.250 152 A HA 0.660 4.981 4.320 0.001 0.000 0.283 152 A C 0.337 178.079 177.584 0.263 0.000 1.206 152 A CA -0.420 51.721 52.037 0.174 0.000 0.840 152 A CB 0.090 19.159 19.000 0.115 0.000 1.220 152 A HN 1.003 nan 8.150 nan 0.000 0.505 153 R N -0.553 120.092 120.500 0.241 0.000 2.538 153 R HA 0.356 4.696 4.340 0.001 0.000 0.282 153 R C 0.735 177.136 176.300 0.168 0.000 1.009 153 R CA 0.589 56.795 56.100 0.176 0.000 1.063 153 R CB -0.429 29.947 30.300 0.126 0.000 0.945 153 R HN 2.053 nan 8.270 nan 0.000 0.414 154 G N 1.415 110.264 108.800 0.081 0.000 2.153 154 G HA2 -0.305 3.656 3.960 0.001 0.000 0.252 154 G HA3 -0.305 3.656 3.960 0.001 0.000 0.252 154 G C -0.763 174.031 174.900 -0.177 0.000 0.994 154 G CA 0.580 45.654 45.100 -0.043 0.000 0.698 154 G HN 0.675 nan 8.290 nan 0.000 0.521 155 Y N -0.226 120.074 120.300 0.000 0.000 2.598 155 Y HA 0.722 5.273 4.550 0.001 0.000 0.340 155 Y C 0.734 176.629 175.900 -0.008 0.000 1.038 155 Y CA -0.146 57.944 58.100 -0.017 0.000 1.100 155 Y CB 2.253 40.685 38.460 -0.046 0.000 1.281 155 Y HN 0.399 nan 8.280 nan 0.000 0.488 156 T N -0.444 114.206 114.554 0.160 0.000 2.893 156 T HA 0.506 4.857 4.350 0.001 0.000 0.293 156 T C -1.407 173.338 174.700 0.075 0.000 1.027 156 T CA -0.887 61.267 62.100 0.091 0.000 0.988 156 T CB 1.347 70.246 68.868 0.053 0.000 1.043 156 T HN 0.495 nan 8.240 nan 0.000 0.461 157 L N 3.602 124.857 121.223 0.052 0.000 2.433 157 L HA 0.622 4.963 4.340 0.001 0.000 0.275 157 L C 0.852 177.737 176.870 0.025 0.000 1.128 157 L CA 0.123 54.982 54.840 0.031 0.000 0.875 157 L CB -0.508 41.569 42.059 0.031 0.000 1.171 157 L HN 1.044 nan 8.230 nan 0.000 0.463 158 A N 3.916 126.747 122.820 0.018 0.000 2.547 158 A HA 0.006 4.327 4.320 0.001 0.000 0.233 158 A C 1.028 178.617 177.584 0.009 0.000 1.067 158 A CA 0.222 52.266 52.037 0.013 0.000 0.763 158 A CB -0.010 18.995 19.000 0.007 0.000 1.007 158 A HN 0.849 nan 8.150 nan 0.000 0.506 159 D N 0.724 121.129 120.400 0.008 0.000 2.309 159 D HA -0.153 4.488 4.640 0.001 0.000 0.212 159 D C 1.356 177.657 176.300 0.002 0.000 0.968 159 D CA 1.575 55.578 54.000 0.006 0.000 0.882 159 D CB -0.156 40.647 40.800 0.005 0.000 0.918 159 D HN 0.767 nan 8.370 nan 0.000 0.503 160 N N 0.092 118.792 118.700 -0.000 0.000 2.521 160 N HA -0.030 4.711 4.740 0.001 0.000 0.188 160 N C 1.421 176.927 175.510 -0.007 0.000 1.146 160 N CA 1.049 54.097 53.050 -0.004 0.000 0.893 160 N CB -0.236 38.248 38.487 -0.005 0.000 0.975 160 N HN 0.120 nan 8.380 nan 0.000 0.451 161 G N -0.251 108.546 108.800 -0.004 0.000 2.168 161 G HA2 -0.357 3.604 3.960 0.001 0.000 0.263 161 G HA3 -0.357 3.604 3.960 0.001 0.000 0.263 161 G C 0.828 175.721 174.900 -0.011 0.000 0.977 161 G CA 0.943 46.039 45.100 -0.005 0.000 0.659 161 G HN 0.542 nan 8.290 nan 0.000 0.533 162 K N -0.634 119.757 120.400 -0.014 0.000 2.494 162 K HA 0.562 4.882 4.320 0.001 0.000 0.201 162 K C 1.562 178.142 176.600 -0.033 0.000 1.338 162 K CA 0.389 56.662 56.287 -0.023 0.000 0.935 162 K CB 0.417 32.904 32.500 -0.022 0.000 1.514 162 K HN 0.499 nan 8.250 nan 0.000 0.490 163 A N 1.137 123.941 122.820 -0.025 0.000 2.327 163 A HA 0.340 4.661 4.320 0.001 0.000 0.255 163 A C -0.294 177.272 177.584 -0.030 0.000 1.099 163 A CA -0.117 51.902 52.037 -0.030 0.000 0.801 163 A CB 0.316 19.307 19.000 -0.014 0.000 1.062 163 A HN 0.413 nan 8.150 nan 0.000 0.496 164 c N 1.425 120.006 118.600 -0.032 0.000 2.340 164 c HA 0.513 5.084 4.570 0.001 0.000 0.323 164 c C -0.362 173.816 174.090 0.147 0.000 1.260 164 c CA -0.591 55.740 56.329 0.003 0.000 1.464 164 c CB -0.019 42.375 42.510 -0.193 0.000 2.156 164 c HN 0.566 nan 8.230 nan 0.000 0.476 165 I N 5.240 125.907 120.570 0.162 0.000 2.312 165 I HA 0.310 4.481 4.170 0.001 0.000 0.290 165 I C -2.126 174.047 176.117 0.093 0.000 1.008 165 I CA -2.498 58.874 61.300 0.120 0.000 1.226 165 I CB 0.974 39.004 38.000 0.050 0.000 1.371 165 I HN 0.254 nan 8.210 nan 0.000 0.468 166 P HA 0.073 nan 4.420 nan 0.000 0.268 166 P C 0.766 177.956 177.300 -0.183 0.000 1.208 166 P CA 0.138 63.052 63.100 -0.311 0.000 0.777 166 P CB 0.463 31.998 31.700 -0.275 0.000 0.875 167 T N -1.432 112.995 114.554 -0.211 0.000 3.134 167 T HA 0.536 4.887 4.350 0.001 0.000 0.260 167 T C 0.553 175.192 174.700 -0.101 0.000 1.027 167 T CA -0.088 61.944 62.100 -0.113 0.000 0.913 167 T CB -0.492 68.328 68.868 -0.081 0.000 1.046 167 T HN 0.596 nan 8.240 nan 0.000 0.553 168 G N 1.366 110.086 108.800 -0.133 0.000 2.349 168 G HA2 0.473 4.433 3.960 0.001 0.000 0.294 168 G HA3 0.473 4.433 3.960 0.001 0.000 0.294 168 G C -2.618 172.184 174.900 -0.163 0.000 1.380 168 G CA -0.903 44.133 45.100 -0.108 0.000 0.811 168 G HN -0.140 nan 8.290 nan 0.000 0.519 169 P HA 0.089 nan 4.420 nan 0.000 0.223 169 P C -0.214 176.709 177.300 -0.628 0.000 1.151 169 P CA 1.042 63.875 63.100 -0.445 0.000 0.787 169 P CB 0.025 31.373 31.700 -0.586 0.000 0.788 170 Y N 0.055 120.315 120.300 -0.067 0.000 2.480 170 Y HA 0.305 4.855 4.550 0.001 0.000 0.356 170 Y C -1.862 173.986 175.900 -0.087 0.000 0.922 170 Y CA -2.908 55.158 58.100 -0.057 0.000 1.146 170 Y CB -0.422 38.017 38.460 -0.035 0.000 1.185 170 Y HN 0.023 nan 8.280 nan 0.000 0.624 171 P HA 0.092 nan 4.420 nan 0.000 0.272 171 P C 0.221 177.532 177.300 0.019 0.000 1.240 171 P CA -0.316 62.659 63.100 -0.207 0.000 0.791 171 P CB 0.925 32.279 31.700 -0.576 0.000 0.978 172 C N -1.512 117.858 119.300 0.115 0.000 2.689 172 C HA 0.618 5.079 4.460 0.001 0.000 0.409 172 C C 1.577 176.706 174.990 0.231 0.000 1.293 172 C CA 0.475 59.605 59.018 0.186 0.000 2.136 172 C CB -0.708 27.148 27.740 0.194 0.000 2.719 172 C HN 1.020 nan 8.230 nan 0.000 0.644 173 G N 1.600 110.488 108.800 0.146 0.000 2.184 173 G HA2 -0.174 3.786 3.960 0.001 0.000 0.264 173 G HA3 -0.174 3.786 3.960 0.001 0.000 0.264 173 G C -0.184 174.776 174.900 0.101 0.000 0.975 173 G CA 0.426 45.593 45.100 0.111 0.000 0.642 173 G HN 0.833 nan 8.290 nan 0.000 0.536 174 K N 0.961 121.430 120.400 0.115 0.000 2.274 174 K HA 0.416 4.737 4.320 0.001 0.000 0.262 174 K C 0.593 177.242 176.600 0.082 0.000 0.961 174 K CA -0.552 55.790 56.287 0.092 0.000 0.833 174 K CB 1.395 33.951 32.500 0.094 0.000 1.102 174 K HN 0.516 nan 8.250 nan 0.000 0.436 175 Q N 0.980 120.817 119.800 0.062 0.000 2.315 175 Q HA 0.009 4.350 4.340 0.001 0.000 0.289 175 Q C 0.122 176.165 176.000 0.070 0.000 1.044 175 Q CA 0.501 56.340 55.803 0.060 0.000 0.920 175 Q CB 0.176 28.939 28.738 0.042 0.000 1.214 175 Q HN 0.533 nan 8.270 nan 0.000 0.392 176 T N 0.147 114.758 114.554 0.094 0.000 2.752 176 T HA 0.229 4.580 4.350 0.001 0.000 0.295 176 T C 0.962 175.707 174.700 0.075 0.000 0.923 176 T CA -0.448 61.728 62.100 0.126 0.000 1.112 176 T CB 0.327 69.319 68.868 0.206 0.000 0.884 176 T HN 0.505 nan 8.240 nan 0.000 0.525 177 L N 1.723 122.970 121.223 0.039 0.000 2.109 177 L HA 0.178 4.519 4.340 0.001 0.000 0.207 177 L C 1.499 178.385 176.870 0.026 0.000 1.086 177 L CA 0.884 55.736 54.840 0.019 0.000 0.760 177 L CB -0.378 41.676 42.059 -0.007 0.000 0.910 177 L HN 0.857 nan 8.230 nan 0.000 0.437 178 E N 0.000 120.220 120.200 0.034 0.000 2.725 178 E HA 0.000 4.351 4.350 0.001 0.000 0.291 178 E CA 0.000 56.430 56.400 0.049 0.000 0.976 178 E CB 0.000 29.705 29.700 0.008 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440