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 2v3m_1_C DATA FIRST_RESID 120 DATA SEQUENCE ETVPELPEDY EISEKTIITP IGVLKSAFEN NIIIHATXSG EKRVLKEGSI DATA SEQUENCE FCLEDRTLIG XLTEVFGPLQ NPFYRIKLPD SKKNLFDELK VRLGEKAFIV DATA SEQUENCE T 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 120 E HA 0.000 nan 4.350 nan 0.000 0.291 120 E C 0.000 176.592 176.600 -0.013 0.000 1.382 120 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 120 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 121 T N 1.461 116.011 114.554 -0.008 0.000 2.729 121 T HA 0.251 4.601 4.350 0.001 0.000 0.296 121 T C 0.279 174.974 174.700 -0.008 0.000 0.928 121 T CA -0.397 61.699 62.100 -0.006 0.000 1.045 121 T CB 0.616 69.484 68.868 -0.001 0.000 0.902 121 T HN 0.112 nan 8.240 nan 0.000 0.500 122 V N 7.243 127.149 119.914 -0.013 0.000 2.339 122 V HA 0.214 4.334 4.120 0.001 0.000 0.261 122 V C -1.687 174.403 176.094 -0.006 0.000 1.058 122 V CA -1.723 60.569 62.300 -0.013 0.000 0.897 122 V CB -0.007 31.802 31.823 -0.024 0.000 1.052 122 V HN 0.716 nan 8.190 nan 0.000 0.480 123 P HA 0.132 nan 4.420 nan 0.000 0.271 123 P C -0.243 177.058 177.300 0.001 0.000 1.228 123 P CA 0.048 63.150 63.100 0.002 0.000 0.797 123 P CB 0.533 32.241 31.700 0.014 0.000 0.914 124 E N 0.469 120.664 120.200 -0.009 0.000 2.454 124 E HA 0.236 4.586 4.350 0.001 0.000 0.315 124 E C -1.509 175.076 176.600 -0.025 0.000 0.907 124 E CA -0.504 55.891 56.400 -0.009 0.000 0.797 124 E CB 0.428 30.124 29.700 -0.008 0.000 1.396 124 E HN 0.100 nan 8.360 nan 0.000 0.389 125 L N 4.216 125.430 121.223 -0.016 0.000 2.395 125 L HA 0.456 4.796 4.340 0.001 0.000 0.269 125 L C -2.014 174.859 176.870 0.005 0.000 1.133 125 L CA -2.097 52.716 54.840 -0.045 0.000 0.812 125 L CB -0.334 41.735 42.059 0.016 0.000 1.125 125 L HN 0.468 nan 8.230 nan 0.000 0.452 126 P HA 0.087 nan 4.420 nan 0.000 0.268 126 P C 0.253 177.609 177.300 0.093 0.000 1.205 126 P CA -0.244 62.882 63.100 0.043 0.000 0.771 126 P CB 0.301 32.029 31.700 0.047 0.000 0.858 127 E N 1.240 121.481 120.200 0.068 0.000 2.516 127 E HA -0.126 4.225 4.350 0.001 0.000 0.199 127 E C 0.107 176.752 176.600 0.074 0.000 1.069 127 E CA 0.602 57.044 56.400 0.069 0.000 0.876 127 E CB -0.376 29.351 29.700 0.045 0.000 0.843 127 E HN 0.468 nan 8.360 nan 0.000 0.530 128 D N 0.164 120.616 120.400 0.088 0.000 2.593 128 D HA -0.061 4.579 4.640 0.001 0.000 0.241 128 D C -0.706 175.660 176.300 0.109 0.000 1.257 128 D CA -0.752 53.292 54.000 0.073 0.000 0.828 128 D CB -0.653 40.177 40.800 0.051 0.000 1.049 128 D HN 0.133 nan 8.370 nan 0.000 0.490 129 Y N 2.379 122.684 120.300 0.009 0.000 2.350 129 Y HA 0.377 4.928 4.550 0.001 0.000 0.340 129 Y C -0.418 175.487 175.900 0.009 0.000 1.006 129 Y CA -0.865 57.240 58.100 0.008 0.000 1.166 129 Y CB 0.689 39.156 38.460 0.011 0.000 1.168 129 Y HN -0.028 nan 8.280 nan 0.000 0.502 130 E N 5.413 125.341 120.200 -0.453 0.000 2.288 130 E HA 0.471 4.822 4.350 0.001 0.000 0.268 130 E C -1.355 174.860 176.600 -0.642 0.000 0.885 130 E CA -1.106 55.009 56.400 -0.474 0.000 0.767 130 E CB 2.173 31.748 29.700 -0.208 0.000 1.220 130 E HN 0.535 nan 8.360 nan 0.000 0.427 131 I N 2.020 122.299 120.570 -0.486 0.000 2.452 131 I HA 0.019 4.189 4.170 0.001 0.000 0.287 131 I C 0.620 176.624 176.117 -0.189 0.000 1.079 131 I CA 0.150 61.250 61.300 -0.333 0.000 1.387 131 I CB 1.004 38.885 38.000 -0.197 0.000 1.404 131 I HN 0.479 nan 8.210 nan 0.000 0.522 132 S N 4.201 119.819 115.700 -0.136 0.000 2.562 132 S HA 0.024 4.494 4.470 0.001 0.000 0.281 132 S C 1.210 175.765 174.600 -0.075 0.000 1.333 132 S CA -0.332 57.817 58.200 -0.086 0.000 1.052 132 S CB 0.748 63.918 63.200 -0.050 0.000 0.884 132 S HN 0.700 nan 8.310 nan 0.000 0.506 133 E N 2.644 122.805 120.200 -0.066 0.000 2.204 133 E HA -0.078 4.272 4.350 0.001 0.000 0.195 133 E C 1.504 178.071 176.600 -0.055 0.000 0.990 133 E CA 1.164 57.526 56.400 -0.064 0.000 0.821 133 E CB 0.091 29.758 29.700 -0.055 0.000 0.750 133 E HN 0.548 nan 8.360 nan 0.000 0.477 134 K N 0.064 120.439 120.400 -0.043 0.000 2.362 134 K HA -0.011 4.309 4.320 0.001 0.000 0.200 134 K C 0.371 176.952 176.600 -0.032 0.000 1.046 134 K CA 0.639 56.907 56.287 -0.033 0.000 0.952 134 K CB -0.267 32.218 32.500 -0.024 0.000 0.753 134 K HN 0.131 nan 8.250 nan 0.000 0.466 135 T N 2.400 116.932 114.554 -0.037 0.000 2.910 135 T HA 0.247 4.597 4.350 0.001 0.000 0.293 135 T C 0.670 175.350 174.700 -0.034 0.000 1.015 135 T CA -0.605 61.478 62.100 -0.028 0.000 1.094 135 T CB 1.262 70.117 68.868 -0.023 0.000 0.968 135 T HN -0.093 nan 8.240 nan 0.000 0.521 136 I N 2.896 123.452 120.570 -0.022 0.000 2.533 136 I HA 0.198 4.368 4.170 0.001 0.000 0.284 136 I C 0.044 176.151 176.117 -0.017 0.000 1.109 136 I CA -0.206 61.083 61.300 -0.019 0.000 1.412 136 I CB -0.062 37.932 38.000 -0.009 0.000 1.396 136 I HN 0.458 nan 8.210 nan 0.000 0.543 137 I N 5.724 126.282 120.570 -0.020 0.000 2.562 137 I HA 0.437 4.608 4.170 0.001 0.000 0.301 137 I C 0.070 176.254 176.117 0.112 0.000 1.003 137 I CA 0.007 61.307 61.300 0.001 0.000 1.127 137 I CB 2.118 40.031 38.000 -0.146 0.000 1.304 137 I HN 0.512 nan 8.210 nan 0.000 0.446 138 T N 6.956 121.651 114.554 0.234 0.000 2.991 138 T HA 0.415 4.765 4.350 0.001 0.000 0.303 138 T C -2.787 172.068 174.700 0.258 0.000 1.015 138 T CA -0.969 61.268 62.100 0.228 0.000 1.007 138 T CB 2.066 70.978 68.868 0.073 0.000 1.034 138 T HN 0.273 nan 8.240 nan 0.000 0.446 139 P HA 0.300 nan 4.420 nan 0.000 0.271 139 P C 0.070 177.237 177.300 -0.222 0.000 1.216 139 P CA -0.212 62.632 63.100 -0.427 0.000 0.771 139 P CB 1.131 32.635 31.700 -0.326 0.000 0.864 140 I N 1.484 121.913 120.570 -0.235 0.000 4.607 140 I HA 0.417 4.587 4.170 0.001 0.000 0.324 140 I C 0.805 176.938 176.117 0.026 0.000 1.279 140 I CA 0.676 61.958 61.300 -0.032 0.000 1.286 140 I CB 0.579 38.613 38.000 0.056 0.000 1.265 140 I HN 0.632 nan 8.210 nan 0.000 0.446 141 G N -0.400 108.369 108.800 -0.051 0.000 2.392 141 G HA2 0.453 4.414 3.960 0.001 0.000 0.260 141 G HA3 0.453 4.414 3.960 0.001 0.000 0.260 141 G C -1.848 173.026 174.900 -0.043 0.000 1.226 141 G CA -0.031 45.058 45.100 -0.017 0.000 0.913 141 G HN -0.052 nan 8.290 nan 0.000 0.483 142 V N 0.620 120.541 119.914 0.012 0.000 2.638 142 V HA 0.562 4.682 4.120 0.001 0.000 0.306 142 V C -0.371 175.773 176.094 0.083 0.000 1.052 142 V CA -0.670 61.647 62.300 0.027 0.000 0.885 142 V CB 1.601 33.430 31.823 0.011 0.000 0.999 142 V HN 0.908 nan 8.190 nan 0.000 0.424 143 L N 5.485 126.755 121.223 0.078 0.000 2.456 143 L HA 0.359 4.699 4.340 0.001 0.000 0.277 143 L C 0.940 177.863 176.870 0.088 0.000 1.124 143 L CA 0.988 55.879 54.840 0.084 0.000 0.880 143 L CB 0.125 42.226 42.059 0.070 0.000 1.192 143 L HN 0.553 nan 8.230 nan 0.000 0.463 144 K N 2.165 122.635 120.400 0.117 0.000 2.387 144 K HA 0.313 4.634 4.320 0.001 0.000 0.197 144 K C 0.031 176.702 176.600 0.119 0.000 1.127 144 K CA 0.214 56.578 56.287 0.129 0.000 0.950 144 K CB 0.677 33.291 32.500 0.190 0.000 1.017 144 K HN 0.590 nan 8.250 nan 0.000 0.519 145 S N -0.618 115.161 115.700 0.132 0.000 2.536 145 S HA 0.715 5.186 4.470 0.001 0.000 0.271 145 S C -1.979 172.712 174.600 0.152 0.000 1.134 145 S CA -0.561 57.743 58.200 0.173 0.000 0.897 145 S CB 1.756 65.115 63.200 0.265 0.000 1.094 145 S HN 0.150 nan 8.310 nan 0.000 0.473 146 A N 3.456 126.384 122.820 0.180 0.000 2.499 146 A HA 0.736 5.057 4.320 0.001 0.000 0.280 146 A C -1.103 176.703 177.584 0.371 0.000 1.135 146 A CA -0.591 51.516 52.037 0.117 0.000 0.744 146 A CB 0.033 18.898 19.000 -0.225 0.000 1.213 146 A HN 1.137 nan 8.150 nan 0.000 0.434 147 F N -0.699 119.457 119.950 0.343 0.000 2.591 147 F HA 0.727 5.255 4.527 0.000 0.000 0.309 147 F C 0.218 176.087 175.800 0.115 0.000 1.098 147 F CA -0.895 57.271 58.000 0.277 0.000 0.937 147 F CB 1.101 40.167 39.000 0.111 0.000 1.250 147 F HN 0.630 nan 8.300 nan 0.000 0.447 148 E N 3.009 123.247 120.200 0.064 0.000 2.183 148 E HA -0.305 4.045 4.350 0.001 0.000 0.196 148 E C -0.179 176.152 176.600 -0.449 0.000 1.364 148 E CA 0.935 57.228 56.400 -0.178 0.000 0.700 148 E CB -1.009 28.704 29.700 0.021 0.000 1.106 148 E HN 0.808 nan 8.360 nan 0.000 0.347 149 N N -0.614 117.519 118.700 -0.945 0.000 2.713 149 N HA -0.201 4.540 4.740 0.001 0.000 0.251 149 N C -0.680 174.603 175.510 -0.379 0.000 1.117 149 N CA 1.209 53.759 53.050 -0.833 0.000 0.770 149 N CB -0.865 37.328 38.487 -0.490 0.000 1.137 149 N HN 0.444 nan 8.380 nan 0.000 0.566 150 N N 0.638 119.113 118.700 -0.374 0.000 2.405 150 N HA 0.387 5.128 4.740 0.001 0.000 0.299 150 N C -0.180 175.222 175.510 -0.179 0.000 1.075 150 N CA -0.352 52.488 53.050 -0.350 0.000 0.884 150 N CB 1.365 39.428 38.487 -0.707 0.000 1.194 150 N HN -0.030 nan 8.380 nan 0.000 0.491 151 I N 2.745 123.263 120.570 -0.088 0.000 2.433 151 I HA 0.457 4.628 4.170 0.001 0.000 0.292 151 I C 0.154 176.257 176.117 -0.025 0.000 1.001 151 I CA -0.564 60.722 61.300 -0.023 0.000 1.119 151 I CB 1.513 39.517 38.000 0.006 0.000 1.289 151 I HN 0.313 nan 8.210 nan 0.000 0.438 152 I N 6.312 126.906 120.570 0.040 0.000 2.389 152 I HA 0.417 4.587 4.170 0.001 0.000 0.288 152 I C -0.293 175.900 176.117 0.128 0.000 0.999 152 I CA -0.597 60.776 61.300 0.123 0.000 1.129 152 I CB 2.123 40.249 38.000 0.210 0.000 1.288 152 I HN 0.229 nan 8.210 nan 0.000 0.444 153 I N 5.381 126.020 120.570 0.115 0.000 2.377 153 I HA 0.292 4.462 4.170 0.001 0.000 0.293 153 I C -0.051 176.162 176.117 0.160 0.000 0.987 153 I CA -0.445 60.938 61.300 0.137 0.000 1.185 153 I CB 1.483 39.555 38.000 0.120 0.000 1.341 153 I HN 0.587 nan 8.210 nan 0.000 0.455 154 H N 4.670 123.750 119.070 0.015 0.000 2.504 154 H HA 0.514 5.070 4.556 0.000 0.000 0.322 154 H C -0.134 175.056 175.328 -0.230 0.000 1.055 154 H CA -0.764 55.168 56.048 -0.194 0.000 1.231 154 H CB 1.494 31.179 29.762 -0.128 0.000 1.417 154 H HN 0.781 nan 8.280 nan 0.000 0.472 155 A N 5.351 128.065 122.820 -0.176 0.000 2.915 155 A HA 0.196 4.517 4.320 0.001 0.000 0.292 155 A C 0.232 177.594 177.584 -0.370 0.000 1.632 155 A CA -0.350 51.576 52.037 -0.184 0.000 1.337 155 A CB -0.546 18.371 19.000 -0.137 0.000 1.111 155 A HN 0.727 nan 8.150 nan 0.000 0.569 159 G N 0.582 109.359 108.800 -0.037 0.000 2.409 159 G HA2 0.121 4.082 3.960 0.001 0.000 0.421 159 G HA3 0.121 4.082 3.960 0.001 0.000 0.421 159 G C -1.426 173.460 174.900 -0.023 0.000 1.259 159 G CA -0.682 44.402 45.100 -0.026 0.000 1.011 159 G HN 0.943 nan 8.290 nan 0.000 0.497 160 E N 0.794 120.986 120.200 -0.015 0.000 2.351 160 E HA 0.288 4.639 4.350 0.001 0.000 0.266 160 E C 0.016 176.613 176.600 -0.005 0.000 1.031 160 E CA 0.181 56.576 56.400 -0.009 0.000 0.911 160 E CB 0.795 30.493 29.700 -0.004 0.000 0.986 160 E HN 0.335 nan 8.360 nan 0.000 0.446 161 K N 2.764 123.163 120.400 -0.003 0.000 2.258 161 K HA 0.181 4.501 4.320 0.001 0.000 0.284 161 K C 0.018 176.636 176.600 0.030 0.000 1.051 161 K CA -0.161 56.135 56.287 0.014 0.000 0.923 161 K CB 0.793 33.296 32.500 0.005 0.000 1.046 161 K HN 0.218 nan 8.250 nan 0.000 0.474 162 R N 1.249 121.775 120.500 0.044 0.000 2.490 162 R HA 0.282 4.622 4.340 0.001 0.000 0.278 162 R C -0.648 175.694 176.300 0.070 0.000 1.069 162 R CA -0.550 55.574 56.100 0.040 0.000 1.080 162 R CB 0.912 31.225 30.300 0.022 0.000 1.030 162 R HN 0.276 nan 8.270 nan 0.000 0.491 163 V N 5.325 125.274 119.914 0.058 0.000 2.406 163 V HA 0.159 4.280 4.120 0.001 0.000 0.272 163 V C 0.295 176.426 176.094 0.062 0.000 1.043 163 V CA -0.402 61.946 62.300 0.080 0.000 0.915 163 V CB 0.893 32.753 31.823 0.062 0.000 0.988 163 V HN 0.542 nan 8.190 nan 0.000 0.466 164 L N 5.288 126.559 121.223 0.079 0.000 2.367 164 L HA 0.329 4.670 4.340 0.001 0.000 0.275 164 L C 0.501 177.383 176.870 0.019 0.000 1.129 164 L CA -0.363 54.478 54.840 0.001 0.000 0.839 164 L CB 0.619 42.622 42.059 -0.093 0.000 1.133 164 L HN 0.584 nan 8.230 nan 0.000 0.453 165 K N 1.632 122.028 120.400 -0.006 0.000 2.318 165 K HA 0.185 4.505 4.320 0.001 0.000 0.243 165 K C 0.121 176.728 176.600 0.011 0.000 1.047 165 K CA -0.530 55.762 56.287 0.007 0.000 0.937 165 K CB 0.365 32.863 32.500 -0.003 0.000 1.225 165 K HN 0.423 nan 8.250 nan 0.000 0.506 166 E N 0.045 120.255 120.200 0.017 0.000 2.366 166 E HA 0.146 4.496 4.350 0.001 0.000 0.266 166 E C 0.296 176.900 176.600 0.007 0.000 1.051 166 E CA 0.648 57.062 56.400 0.024 0.000 0.884 166 E CB 0.662 30.375 29.700 0.021 0.000 1.006 166 E HN 0.699 nan 8.360 nan 0.000 0.417 167 G N 2.768 111.576 108.800 0.013 0.000 2.157 167 G HA2 -0.240 3.720 3.960 0.001 0.000 0.248 167 G HA3 -0.240 3.720 3.960 0.001 0.000 0.248 167 G C -0.036 174.851 174.900 -0.022 0.000 0.979 167 G CA 0.316 45.413 45.100 -0.005 0.000 0.650 167 G HN 0.491 nan 8.290 nan 0.000 0.529 168 S N 0.674 116.350 115.700 -0.039 0.000 2.565 168 S HA 0.656 5.127 4.470 0.001 0.000 0.276 168 S C 0.283 174.802 174.600 -0.135 0.000 1.326 168 S CA -0.299 57.816 58.200 -0.141 0.000 1.045 168 S CB 1.538 64.570 63.200 -0.280 0.000 0.918 168 S HN 0.312 nan 8.310 nan 0.000 0.505 169 I N 2.624 123.102 120.570 -0.152 0.000 2.392 169 I HA 0.461 4.631 4.170 0.001 0.000 0.295 169 I C -0.384 175.643 176.117 -0.149 0.000 0.985 169 I CA -1.494 59.798 61.300 -0.012 0.000 1.221 169 I CB 0.168 38.234 38.000 0.110 0.000 1.366 169 I HN 0.449 nan 8.210 nan 0.000 0.467 170 F N 4.818 124.807 119.950 0.064 0.000 2.458 170 F HA 0.677 5.204 4.527 0.000 0.000 0.330 170 F C 0.585 176.446 175.800 0.101 0.000 1.082 170 F CA -0.361 57.686 58.000 0.079 0.000 0.995 170 F CB 1.643 40.686 39.000 0.071 0.000 1.170 170 F HN 0.679 nan 8.300 nan 0.000 0.478 171 C N 1.758 121.240 119.300 0.303 0.000 3.332 171 C HA 0.779 5.239 4.460 0.001 0.000 0.329 171 C C -1.108 174.044 174.990 0.271 0.000 1.434 171 C CA -1.031 58.115 59.018 0.213 0.000 1.314 171 C CB 0.730 28.533 27.740 0.104 0.000 1.664 171 C HN 0.638 nan 8.230 nan 0.000 0.457 172 L N 1.328 122.662 121.223 0.186 0.000 2.569 172 L HA 0.482 4.822 4.340 0.001 0.000 0.247 172 L C 1.790 178.702 176.870 0.071 0.000 1.135 172 L CA 0.256 55.234 54.840 0.231 0.000 0.812 172 L CB -0.088 42.054 42.059 0.138 0.000 1.431 172 L HN 1.061 nan 8.230 nan 0.000 0.499 173 E N -0.078 120.147 120.200 0.042 0.000 2.204 173 E HA -0.197 4.153 4.350 0.001 0.000 0.194 173 E C 0.515 176.973 176.600 -0.236 0.000 0.989 173 E CA 1.047 57.236 56.400 -0.351 0.000 0.824 173 E CB 0.239 29.891 29.700 -0.080 0.000 0.756 173 E HN 0.700 nan 8.360 nan 0.000 0.477 174 D N -0.572 119.771 120.400 -0.096 0.000 2.319 174 D HA -0.039 4.601 4.640 0.001 0.000 0.230 174 D C 0.261 176.511 176.300 -0.085 0.000 1.094 174 D CA -0.017 53.934 54.000 -0.082 0.000 0.856 174 D CB -0.116 40.661 40.800 -0.038 0.000 0.915 174 D HN 0.096 nan 8.370 nan 0.000 0.517 175 R N -1.730 118.707 120.500 -0.105 0.000 3.954 175 R HA -0.128 4.212 4.340 0.001 0.000 0.422 175 R C -0.407 175.864 176.300 -0.048 0.000 1.091 175 R CA 1.134 57.180 56.100 -0.090 0.000 1.168 175 R CB -2.892 27.341 30.300 -0.111 0.000 1.752 175 R HN 0.172 nan 8.270 nan 0.000 0.547 176 T N 2.011 116.554 114.554 -0.019 0.000 2.778 176 T HA 0.132 4.482 4.350 0.001 0.000 0.282 176 T C 0.374 175.097 174.700 0.037 0.000 0.983 176 T CA 0.082 62.187 62.100 0.007 0.000 1.193 176 T CB 0.276 69.157 68.868 0.022 0.000 0.938 176 T HN 0.169 nan 8.240 nan 0.000 0.523 177 L N 5.709 126.951 121.223 0.032 0.000 2.410 177 L HA 0.272 4.612 4.340 0.001 0.000 0.273 177 L C 0.827 177.764 176.870 0.110 0.000 1.144 177 L CA 0.366 55.249 54.840 0.072 0.000 0.863 177 L CB 0.038 42.132 42.059 0.058 0.000 1.140 177 L HN 0.656 nan 8.230 nan 0.000 0.463 178 I N 3.615 124.279 120.570 0.157 0.000 2.364 178 I HA 0.389 4.559 4.170 0.001 0.000 0.241 178 I C 1.223 177.434 176.117 0.156 0.000 1.082 178 I CA 0.739 62.131 61.300 0.153 0.000 1.401 178 I CB -0.384 37.721 38.000 0.175 0.000 1.126 178 I HN 0.823 nan 8.210 nan 0.000 0.429 182 T N 1.488 116.112 114.554 0.117 0.000 3.056 182 T HA 0.278 4.628 4.350 0.001 0.000 0.241 182 T C -0.057 174.708 174.700 0.108 0.000 1.006 182 T CA 0.659 62.810 62.100 0.085 0.000 1.115 182 T CB 0.330 69.224 68.868 0.044 0.000 0.939 182 T HN 0.583 nan 8.240 nan 0.000 0.462 183 E N 0.536 120.834 120.200 0.163 0.000 2.372 183 E HA 0.502 4.852 4.350 0.001 0.000 0.279 183 E C -1.977 174.829 176.600 0.344 0.000 0.946 183 E CA -0.496 56.029 56.400 0.209 0.000 0.769 183 E CB 2.323 32.123 29.700 0.167 0.000 1.230 183 E HN -0.100 nan 8.360 nan 0.000 0.442 184 V N 5.003 125.119 119.914 0.337 0.000 2.398 184 V HA 0.552 4.672 4.120 0.001 0.000 0.286 184 V C -0.435 175.879 176.094 0.367 0.000 1.026 184 V CA -0.365 62.163 62.300 0.380 0.000 0.868 184 V CB 0.345 32.369 31.823 0.335 0.000 0.982 184 V HN 0.564 nan 8.190 nan 0.000 0.443 185 F N 1.660 121.689 119.950 0.131 0.000 2.849 185 F HA 1.033 5.560 4.527 0.000 0.000 0.341 185 F C 0.291 176.191 175.800 0.166 0.000 1.185 185 F CA -0.760 57.306 58.000 0.110 0.000 1.007 185 F CB 0.971 40.010 39.000 0.066 0.000 1.454 185 F HN 1.050 nan 8.300 nan 0.000 0.518 186 G N 0.232 109.166 108.800 0.222 0.000 2.756 186 G HA2 0.128 4.088 3.960 0.001 0.000 0.678 186 G HA3 0.128 4.088 3.960 0.001 0.000 0.678 186 G C -3.107 171.839 174.900 0.077 0.000 1.349 186 G CA -0.715 44.492 45.100 0.178 0.000 0.847 186 G HN 0.737 nan 8.290 nan 0.000 0.548 187 P HA 0.282 nan 4.420 nan 0.000 0.272 187 P C 1.379 178.668 177.300 -0.017 0.000 1.230 187 P CA -0.546 62.569 63.100 0.025 0.000 0.788 187 P CB 0.733 32.445 31.700 0.019 0.000 0.949 188 L N 0.502 121.725 121.223 -0.001 0.000 2.083 188 L HA -0.218 4.122 4.340 0.001 0.000 0.209 188 L C 2.662 179.514 176.870 -0.030 0.000 1.083 188 L CA 1.392 56.228 54.840 -0.006 0.000 0.752 188 L CB -0.537 41.528 42.059 0.010 0.000 0.899 188 L HN 0.435 nan 8.230 nan 0.000 0.433 189 Q N -0.299 119.480 119.800 -0.035 0.000 2.096 189 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 189 Q C 0.265 176.209 176.000 -0.093 0.000 0.982 189 Q CA 1.222 56.995 55.803 -0.051 0.000 0.850 189 Q CB -0.476 28.237 28.738 -0.041 0.000 0.901 189 Q HN 0.468 nan 8.270 nan 0.000 0.422 190 N N 1.557 120.177 118.700 -0.133 0.000 2.690 190 N HA 0.359 5.099 4.740 0.001 0.000 0.255 190 N C -2.758 172.542 175.510 -0.350 0.000 1.195 190 N CA -1.254 51.661 53.050 -0.226 0.000 0.790 190 N CB 2.098 40.464 38.487 -0.201 0.000 1.216 190 N HN 0.036 nan 8.380 nan 0.000 0.528 191 P HA 0.235 nan 4.420 nan 0.000 0.272 191 P C -0.681 176.081 177.300 -0.897 0.000 1.230 191 P CA 0.198 62.979 63.100 -0.531 0.000 0.788 191 P CB 0.577 31.984 31.700 -0.488 0.000 0.949 192 F N 0.084 119.472 119.950 -0.938 0.000 2.522 192 F HA 0.479 5.006 4.527 0.000 0.000 0.324 192 F C -0.065 175.146 175.800 -0.983 0.000 1.077 192 F CA -0.328 57.027 58.000 -1.075 0.000 0.944 192 F CB 1.372 39.364 39.000 -1.680 0.000 1.175 192 F HN 0.232 nan 8.300 nan 0.000 0.468 193 Y N 1.264 121.563 120.300 -0.002 0.000 2.364 193 Y HA 0.535 5.085 4.550 0.000 0.000 0.340 193 Y C -0.107 175.842 175.900 0.081 0.000 0.975 193 Y CA -1.082 57.036 58.100 0.029 0.000 1.089 193 Y CB 1.767 40.160 38.460 -0.111 0.000 1.192 193 Y HN 0.413 nan 8.280 nan 0.000 0.454 194 R N 3.415 124.117 120.500 0.336 0.000 2.338 194 R HA 0.615 4.956 4.340 0.001 0.000 0.317 194 R C -1.826 174.492 176.300 0.029 0.000 0.968 194 R CA -0.726 55.479 56.100 0.174 0.000 0.849 194 R CB 0.674 31.085 30.300 0.185 0.000 1.128 194 R HN 0.717 nan 8.270 nan 0.000 0.448 195 I N 4.253 124.788 120.570 -0.058 0.000 2.330 195 I HA 0.230 4.400 4.170 0.001 0.000 0.289 195 I C -0.368 175.724 176.117 -0.042 0.000 1.001 195 I CA -0.517 60.752 61.300 -0.051 0.000 1.193 195 I CB 1.545 39.496 38.000 -0.081 0.000 1.345 195 I HN 0.385 nan 8.210 nan 0.000 0.461 196 K N 7.435 127.814 120.400 -0.035 0.000 2.262 196 K HA 0.529 4.849 4.320 0.001 0.000 0.282 196 K C -1.096 175.479 176.600 -0.042 0.000 1.066 196 K CA -0.079 56.169 56.287 -0.065 0.000 0.901 196 K CB 0.372 32.834 32.500 -0.063 0.000 1.089 196 K HN 0.543 nan 8.250 nan 0.000 0.476 197 L N 7.021 128.213 121.223 -0.052 0.000 2.350 197 L HA 0.475 4.816 4.340 0.001 0.000 0.275 197 L C -1.705 175.132 176.870 -0.055 0.000 1.099 197 L CA -2.168 52.658 54.840 -0.024 0.000 0.808 197 L CB 0.985 43.057 42.059 0.020 0.000 1.149 197 L HN 0.654 nan 8.230 nan 0.000 0.442 198 P HA 0.097 nan 4.420 nan 0.000 0.274 198 P C -0.448 176.823 177.300 -0.048 0.000 1.256 198 P CA -0.388 62.690 63.100 -0.036 0.000 0.795 198 P CB 0.868 32.560 31.700 -0.014 0.000 1.038 199 D N -0.308 120.062 120.400 -0.050 0.000 2.182 199 D HA -0.155 4.486 4.640 0.001 0.000 0.201 199 D C 1.929 178.215 176.300 -0.024 0.000 0.986 199 D CA 1.928 55.899 54.000 -0.050 0.000 0.847 199 D CB -0.583 40.193 40.800 -0.041 0.000 0.942 199 D HN 0.385 nan 8.370 nan 0.000 0.467 200 S N -0.304 115.390 115.700 -0.010 0.000 2.469 200 S HA -0.086 4.385 4.470 0.001 0.000 0.238 200 S C 1.328 175.939 174.600 0.018 0.000 0.998 200 S CA 0.651 58.854 58.200 0.005 0.000 0.957 200 S CB -0.083 63.121 63.200 0.008 0.000 0.764 200 S HN 0.160 nan 8.310 nan 0.000 0.514 201 K N 0.831 121.243 120.400 0.019 0.000 2.681 201 K HA 0.276 4.596 4.320 0.001 0.000 0.211 201 K C 1.178 177.820 176.600 0.070 0.000 1.075 201 K CA -0.294 56.020 56.287 0.045 0.000 1.141 201 K CB 0.226 32.759 32.500 0.054 0.000 0.896 201 K HN 0.260 nan 8.250 nan 0.000 0.470 202 K N 1.429 121.860 120.400 0.052 0.000 2.063 202 K HA -0.149 4.172 4.320 0.001 0.000 0.208 202 K C 1.229 177.917 176.600 0.146 0.000 1.048 202 K CA 1.394 57.732 56.287 0.084 0.000 0.928 202 K CB 0.058 32.584 32.500 0.044 0.000 0.713 202 K HN 0.328 nan 8.250 nan 0.000 0.442 203 N N 0.675 119.431 118.700 0.094 0.000 2.094 203 N HA -0.213 4.528 4.740 0.001 0.000 0.191 203 N C 1.838 177.400 175.510 0.086 0.000 1.023 203 N CA 0.955 54.053 53.050 0.081 0.000 0.857 203 N CB -0.086 38.433 38.487 0.053 0.000 1.013 203 N HN 0.073 nan 8.380 nan 0.000 0.426 204 L N 0.565 121.846 121.223 0.098 0.000 2.027 204 L HA -0.080 4.260 4.340 0.001 0.000 0.206 204 L C 1.970 178.909 176.870 0.114 0.000 1.074 204 L CA 1.349 56.244 54.840 0.092 0.000 0.745 204 L CB -0.826 41.289 42.059 0.092 0.000 0.898 204 L HN 0.069 nan 8.230 nan 0.000 0.433 205 F N 0.885 120.839 119.950 0.007 0.000 2.065 205 F HA -0.304 4.223 4.527 0.000 0.000 0.298 205 F C 2.203 178.008 175.800 0.008 0.000 1.112 205 F CA 2.290 60.290 58.000 0.000 0.000 1.212 205 F CB -0.630 38.364 39.000 -0.011 0.000 0.975 205 F HN 0.226 nan 8.300 nan 0.000 0.476 206 D N 0.126 120.549 120.400 0.038 0.000 2.182 206 D HA -0.227 4.413 4.640 0.001 0.000 0.201 206 D C 2.179 178.415 176.300 -0.107 0.000 0.986 206 D CA 1.542 55.498 54.000 -0.075 0.000 0.847 206 D CB -0.483 40.347 40.800 0.052 0.000 0.942 206 D HN 0.585 nan 8.370 nan 0.000 0.467 207 E N 0.062 120.231 120.200 -0.052 0.000 2.152 207 E HA -0.078 4.272 4.350 0.001 0.000 0.192 207 E C 2.203 178.762 176.600 -0.069 0.000 0.983 207 E CA 0.284 56.661 56.400 -0.039 0.000 0.818 207 E CB 0.108 29.806 29.700 -0.003 0.000 0.758 207 E HN 0.249 nan 8.360 nan 0.000 0.467 208 L N 0.530 121.689 121.223 -0.107 0.000 2.131 208 L HA -0.072 4.269 4.340 0.001 0.000 0.206 208 L C 2.542 179.312 176.870 -0.167 0.000 1.087 208 L CA 0.724 55.503 54.840 -0.102 0.000 0.767 208 L CB -0.339 41.675 42.059 -0.076 0.000 0.917 208 L HN 0.022 nan 8.230 nan 0.000 0.441 209 K N 0.682 120.885 120.400 -0.329 0.000 2.173 209 K HA -0.188 4.132 4.320 0.001 0.000 0.207 209 K C 1.545 178.050 176.600 -0.158 0.000 1.046 209 K CA 1.669 57.748 56.287 -0.347 0.000 0.929 209 K CB -0.450 31.742 32.500 -0.514 0.000 0.720 209 K HN 0.116 nan 8.250 nan 0.000 0.453 210 V N 0.408 120.253 119.914 -0.116 0.000 3.608 210 V HA 0.128 4.249 4.120 0.001 0.000 0.269 210 V C 1.349 177.423 176.094 -0.034 0.000 1.245 210 V CA 0.546 62.810 62.300 -0.061 0.000 1.138 210 V CB -0.314 31.480 31.823 -0.048 0.000 0.841 210 V HN 0.245 nan 8.190 nan 0.000 0.451 211 R N -0.378 120.101 120.500 -0.035 0.000 2.577 211 R HA 0.238 4.578 4.340 0.001 0.000 0.344 211 R C -0.366 175.938 176.300 0.007 0.000 1.037 211 R CA -0.523 55.573 56.100 -0.006 0.000 1.102 211 R CB 0.457 30.758 30.300 0.002 0.000 1.313 211 R HN 0.232 nan 8.270 nan 0.000 0.561 212 L N 0.614 121.837 121.223 -0.001 0.000 2.593 212 L HA -0.056 4.284 4.340 0.001 0.000 0.287 212 L C 1.589 178.476 176.870 0.029 0.000 1.243 212 L CA 1.796 56.647 54.840 0.018 0.000 0.890 212 L CB 0.007 42.076 42.059 0.016 0.000 1.134 212 L HN 0.614 nan 8.230 nan 0.000 0.502 213 G N 1.865 110.689 108.800 0.040 0.000 2.259 213 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 213 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 213 G C 0.420 175.343 174.900 0.039 0.000 1.001 213 G CA -0.039 45.084 45.100 0.038 0.000 0.627 213 G HN 0.543 nan 8.290 nan 0.000 0.501 214 E N 1.242 121.471 120.200 0.048 0.000 2.404 214 E HA 0.362 4.712 4.350 0.001 0.000 0.261 214 E C 0.306 176.946 176.600 0.066 0.000 1.074 214 E CA -0.081 56.358 56.400 0.065 0.000 0.917 214 E CB 0.532 30.281 29.700 0.082 0.000 0.965 214 E HN 0.287 nan 8.360 nan 0.000 0.433 215 K N 1.024 121.466 120.400 0.069 0.000 2.401 215 K HA 0.233 4.553 4.320 0.001 0.000 0.278 215 K C -0.435 176.172 176.600 0.012 0.000 1.018 215 K CA -0.307 55.962 56.287 -0.031 0.000 0.981 215 K CB 0.929 33.352 32.500 -0.128 0.000 0.933 215 K HN 0.430 nan 8.250 nan 0.000 0.477 216 A N 3.107 125.890 122.820 -0.062 0.000 2.294 216 A HA 0.742 5.062 4.320 0.001 0.000 0.330 216 A C -0.993 176.503 177.584 -0.146 0.000 1.133 216 A CA -0.567 51.529 52.037 0.099 0.000 0.836 216 A CB 0.426 19.555 19.000 0.214 0.000 1.190 216 A HN 0.546 nan 8.150 nan 0.000 0.492 217 F N -0.095 119.935 119.950 0.135 0.000 2.620 217 F HA 0.573 5.100 4.527 0.001 0.000 0.320 217 F C -0.138 175.646 175.800 -0.027 0.000 1.069 217 F CA -0.916 57.115 58.000 0.051 0.000 0.953 217 F CB 1.689 40.700 39.000 0.020 0.000 1.322 217 F HN 0.323 nan 8.300 nan 0.000 0.479 218 I N 2.433 123.034 120.570 0.051 0.000 2.378 218 I HA 0.425 4.595 4.170 0.001 0.000 0.291 218 I C -0.593 175.475 176.117 -0.082 0.000 0.992 218 I CA -0.941 60.226 61.300 -0.223 0.000 1.154 218 I CB 1.426 39.196 38.000 -0.383 0.000 1.315 218 I HN 0.223 nan 8.210 nan 0.000 0.448 219 V N 7.665 127.522 119.914 -0.095 0.000 2.963 219 V HA 0.296 4.416 4.120 0.001 0.000 0.306 219 V C 0.638 176.702 176.094 -0.051 0.000 1.077 219 V CA 0.270 62.546 62.300 -0.039 0.000 1.124 219 V CB 1.225 33.047 31.823 -0.000 0.000 0.987 219 V HN 0.942 nan 8.190 nan 0.000 0.487 220 T N 0.000 114.539 114.554 -0.025 0.000 3.816 220 T HA 0.000 4.350 4.350 0.001 0.000 0.228 220 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 220 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658