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 3ode_1_A DATA FIRST_RESID 110 DATA SEQUENCE LGDFAAEYAK SNRSTCKGCM EKIEKGQVRL SKKMVDPEKP QLGMIDRWYH DATA SEQUENCE PGCFVKNREE LGFRPEYSAS QLKGFSLLAT EDKEALKKQL P 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 110 L HA 0.000 nan 4.340 nan 0.000 0.249 110 L C 0.000 176.741 176.870 -0.215 0.000 1.165 110 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 110 L CB 0.000 41.975 42.059 -0.141 0.000 0.961 111 G N 0.770 109.424 108.800 -0.243 0.000 2.432 111 G HA2 0.310 4.271 3.960 0.001 0.000 0.239 111 G HA3 0.310 4.271 3.960 0.001 0.000 0.239 111 G C -0.313 174.116 174.900 -0.785 0.000 1.291 111 G CA -0.049 44.838 45.100 -0.355 0.000 0.863 111 G HN 0.558 nan 8.290 nan 0.000 0.560 112 D N 0.551 120.614 120.400 -0.561 0.000 2.175 112 D HA 0.531 5.171 4.640 0.001 0.000 0.248 112 D C -0.848 175.228 176.300 -0.375 0.000 1.047 112 D CA -0.585 53.106 54.000 -0.516 0.000 0.883 112 D CB 1.239 41.901 40.800 -0.230 0.000 1.180 112 D HN 0.044 nan 8.370 nan 0.000 0.438 113 F N 0.272 120.236 119.950 0.023 0.000 2.546 113 F HA 0.705 5.232 4.527 0.000 0.000 0.320 113 F C 0.403 176.195 175.800 -0.013 0.000 1.076 113 F CA -1.343 56.669 58.000 0.021 0.000 0.928 113 F CB 1.990 41.046 39.000 0.093 0.000 1.189 113 F HN 0.611 nan 8.300 nan 0.000 0.465 114 A N 0.971 123.887 122.820 0.160 0.000 2.413 114 A HA 0.977 5.298 4.320 0.001 0.000 0.307 114 A C -1.518 176.136 177.584 0.116 0.000 1.087 114 A CA -0.651 51.453 52.037 0.111 0.000 0.750 114 A CB 1.528 20.578 19.000 0.083 0.000 1.296 114 A HN 1.120 nan 8.150 nan 0.000 0.423 115 A N 1.229 124.127 122.820 0.130 0.000 2.374 115 A HA 0.793 5.114 4.320 0.001 0.000 0.305 115 A C -0.658 176.947 177.584 0.034 0.000 1.053 115 A CA -0.047 52.045 52.037 0.092 0.000 0.726 115 A CB 0.910 19.951 19.000 0.067 0.000 1.229 115 A HN 1.226 nan 8.150 nan 0.000 0.431 116 E N 1.241 121.432 120.200 -0.015 0.000 2.437 116 E HA 0.426 4.776 4.350 0.001 0.000 0.280 116 E C -1.766 174.685 176.600 -0.248 0.000 1.044 116 E CA -0.842 55.450 56.400 -0.180 0.000 0.826 116 E CB 0.779 30.449 29.700 -0.050 0.000 1.358 116 E HN 0.544 nan 8.360 nan 0.000 0.459 117 Y N 0.724 120.974 120.300 -0.084 0.000 2.359 117 Y HA 0.402 4.953 4.550 0.000 0.000 0.334 117 Y C 0.860 176.651 175.900 -0.182 0.000 1.058 117 Y CA -0.501 57.533 58.100 -0.110 0.000 1.244 117 Y CB 1.270 39.683 38.460 -0.079 0.000 1.187 117 Y HN 0.609 nan 8.280 nan 0.000 0.510 118 A N 4.493 127.274 122.820 -0.065 0.000 2.561 118 A HA -0.030 4.290 4.320 0.001 0.000 0.251 118 A C 1.130 178.629 177.584 -0.142 0.000 1.062 118 A CA -0.226 51.676 52.037 -0.225 0.000 0.761 118 A CB 0.094 18.963 19.000 -0.218 0.000 0.986 118 A HN 0.986 nan 8.150 nan 0.000 0.510 119 K N 1.207 121.503 120.400 -0.174 0.000 2.360 119 K HA -0.063 4.257 4.320 0.001 0.000 0.201 119 K C 0.846 177.398 176.600 -0.080 0.000 1.046 119 K CA 1.284 57.514 56.287 -0.094 0.000 0.945 119 K CB -0.229 32.224 32.500 -0.078 0.000 0.750 119 K HN 0.936 nan 8.250 nan 0.000 0.464 120 S N -0.520 115.117 115.700 -0.106 0.000 2.755 120 S HA 0.115 4.586 4.470 0.001 0.000 0.286 120 S C -0.713 173.835 174.600 -0.087 0.000 1.207 120 S CA -0.737 57.416 58.200 -0.079 0.000 0.892 120 S CB 0.492 63.653 63.200 -0.064 0.000 1.240 120 S HN 0.145 nan 8.310 nan 0.000 0.525 121 N N -0.055 118.607 118.700 -0.063 0.000 2.197 121 N HA 0.142 4.882 4.740 0.001 0.000 0.228 121 N C 0.749 176.231 175.510 -0.048 0.000 1.212 121 N CA -0.489 52.529 53.050 -0.054 0.000 0.883 121 N CB -0.194 38.272 38.487 -0.035 0.000 1.107 121 N HN 0.686 nan 8.380 nan 0.000 0.519 122 R N -0.049 120.419 120.500 -0.052 0.000 2.280 122 R HA 0.134 4.474 4.340 0.001 0.000 0.195 122 R C 0.530 176.809 176.300 -0.035 0.000 0.935 122 R CA 0.043 56.123 56.100 -0.034 0.000 1.033 122 R CB -0.221 30.066 30.300 -0.022 0.000 0.964 122 R HN 0.234 nan 8.270 nan 0.000 0.489 123 S N 0.862 116.521 115.700 -0.069 0.000 2.601 123 S HA 0.293 4.764 4.470 0.001 0.000 0.271 123 S C -0.160 174.406 174.600 -0.056 0.000 1.305 123 S CA -0.378 57.787 58.200 -0.058 0.000 1.022 123 S CB 1.840 64.939 63.200 -0.168 0.000 0.940 123 S HN 0.038 nan 8.310 nan 0.000 0.525 124 T N 1.567 116.105 114.554 -0.025 0.000 2.824 124 T HA 0.341 4.691 4.350 0.001 0.000 0.282 124 T C -0.253 174.390 174.700 -0.095 0.000 0.993 124 T CA -0.513 61.555 62.100 -0.052 0.000 0.967 124 T CB 0.910 69.761 68.868 -0.029 0.000 0.960 124 T HN 0.963 nan 8.240 nan 0.000 0.441 125 C N 5.048 124.243 119.300 -0.176 0.000 2.651 125 C HA 0.193 4.654 4.460 0.001 0.000 0.410 125 C C 1.711 176.558 174.990 -0.238 0.000 1.372 125 C CA -0.392 58.467 59.018 -0.265 0.000 1.707 125 C CB -0.795 26.710 27.740 -0.391 0.000 2.501 125 C HN 0.770 nan 8.230 nan 0.000 0.598 126 K N 4.212 124.326 120.400 -0.478 0.000 2.362 126 K HA 0.036 4.356 4.320 0.001 0.000 0.200 126 K C 1.847 178.367 176.600 -0.133 0.000 1.046 126 K CA 1.233 57.290 56.287 -0.384 0.000 0.952 126 K CB -0.594 31.586 32.500 -0.534 0.000 0.753 126 K HN 0.973 nan 8.250 nan 0.000 0.466 127 G N 1.122 109.924 108.800 0.002 0.000 2.662 127 G HA2 -0.227 3.733 3.960 0.001 0.000 0.215 127 G HA3 -0.227 3.733 3.960 0.001 0.000 0.215 127 G C 1.678 176.677 174.900 0.166 0.000 1.310 127 G CA 0.942 46.237 45.100 0.324 0.000 0.849 127 G HN 0.460 nan 8.290 nan 0.000 0.568 128 C N -1.102 118.303 119.300 0.174 0.000 2.522 128 C HA 0.371 4.832 4.460 0.001 0.000 0.271 128 C C 1.725 176.770 174.990 0.091 0.000 1.425 128 C CA 0.155 59.257 59.018 0.140 0.000 1.751 128 C CB -0.707 27.151 27.740 0.197 0.000 1.775 128 C HN 0.453 nan 8.230 nan 0.000 0.557 129 M N 0.432 120.064 119.600 0.053 0.000 2.762 129 M HA -0.161 4.319 4.480 0.001 0.000 0.190 129 M C -0.296 176.024 176.300 0.034 0.000 0.586 129 M CA 1.312 56.626 55.300 0.022 0.000 0.620 129 M CB -2.683 29.931 32.600 0.024 0.000 2.269 129 M HN 0.734 nan 8.290 nan 0.000 0.563 130 E N 0.313 120.555 120.200 0.070 0.000 2.204 130 E HA 0.419 4.770 4.350 0.001 0.000 0.276 130 E C 0.141 176.777 176.600 0.060 0.000 0.974 130 E CA -0.854 55.599 56.400 0.089 0.000 0.815 130 E CB 1.629 31.421 29.700 0.153 0.000 1.119 130 E HN 0.162 nan 8.360 nan 0.000 0.393 131 K N 1.891 122.314 120.400 0.039 0.000 2.436 131 K HA 0.129 4.449 4.320 0.001 0.000 0.275 131 K C -0.116 176.500 176.600 0.026 0.000 0.999 131 K CA 0.158 56.449 56.287 0.007 0.000 0.980 131 K CB 0.462 32.965 32.500 0.004 0.000 0.919 131 K HN 0.368 nan 8.250 nan 0.000 0.484 132 I N 2.806 123.352 120.570 -0.040 0.000 2.440 132 I HA 0.082 4.253 4.170 0.001 0.000 0.294 132 I C 0.629 176.735 176.117 -0.019 0.000 0.995 132 I CA -0.494 60.791 61.300 -0.025 0.000 1.306 132 I CB 1.271 39.181 38.000 -0.150 0.000 1.407 132 I HN 0.457 nan 8.210 nan 0.000 0.501 133 E N 4.682 124.892 120.200 0.016 0.000 2.283 133 E HA 0.185 4.535 4.350 0.001 0.000 0.271 133 E C -0.446 176.132 176.600 -0.035 0.000 1.031 133 E CA -0.717 55.679 56.400 -0.007 0.000 0.868 133 E CB 1.232 30.938 29.700 0.009 0.000 1.094 133 E HN 0.334 nan 8.360 nan 0.000 0.401 134 K N 0.070 120.443 120.400 -0.044 0.000 2.484 134 K HA 0.093 4.413 4.320 0.001 0.000 0.280 134 K C 0.855 177.423 176.600 -0.053 0.000 1.013 134 K CA 1.155 57.408 56.287 -0.057 0.000 1.029 134 K CB -0.003 32.466 32.500 -0.052 0.000 0.902 134 K HN 0.650 nan 8.250 nan 0.000 0.481 135 G N 2.439 111.208 108.800 -0.053 0.000 2.241 135 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 135 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 135 G C -0.163 174.731 174.900 -0.010 0.000 0.998 135 G CA 0.061 45.118 45.100 -0.070 0.000 0.621 135 G HN 0.653 nan 8.290 nan 0.000 0.519 136 Q N 0.680 120.491 119.800 0.017 0.000 2.332 136 Q HA 0.447 4.787 4.340 0.001 0.000 0.263 136 Q C 0.693 176.773 176.000 0.132 0.000 0.979 136 Q CA -0.309 55.536 55.803 0.071 0.000 0.885 136 Q CB 1.757 30.534 28.738 0.065 0.000 1.218 136 Q HN 0.247 nan 8.270 nan 0.000 0.405 137 V N 4.450 124.484 119.914 0.201 0.000 2.584 137 V HA -0.106 4.015 4.120 0.001 0.000 0.303 137 V C 0.457 176.590 176.094 0.064 0.000 1.035 137 V CA 0.790 63.171 62.300 0.134 0.000 1.172 137 V CB -0.689 31.204 31.823 0.116 0.000 0.896 137 V HN 0.741 nan 8.190 nan 0.000 0.486 138 R N 5.155 125.656 120.500 0.001 0.000 2.837 138 R HA 0.875 5.215 4.340 0.001 0.000 0.271 138 R C -1.668 174.733 176.300 0.168 0.000 0.993 138 R CA -1.077 55.053 56.100 0.049 0.000 0.931 138 R CB 1.777 32.019 30.300 -0.098 0.000 1.206 138 R HN 0.478 nan 8.270 nan 0.000 0.474 139 L N 1.252 122.610 121.223 0.226 0.000 2.354 139 L HA 0.626 4.967 4.340 0.001 0.000 0.269 139 L C -0.412 176.577 176.870 0.198 0.000 1.005 139 L CA -1.007 53.855 54.840 0.036 0.000 0.819 139 L CB 2.297 43.979 42.059 -0.629 0.000 1.311 139 L HN 0.993 nan 8.230 nan 0.000 0.423 140 S N 0.916 116.581 115.700 -0.059 0.000 2.548 140 S HA 0.538 5.009 4.470 0.001 0.000 0.286 140 S C -1.013 173.610 174.600 0.038 0.000 1.098 140 S CA -0.937 57.105 58.200 -0.263 0.000 0.930 140 S CB 2.489 64.943 63.200 -1.243 0.000 1.070 140 S HN 0.629 nan 8.310 nan 0.000 0.480 141 K N 1.411 121.923 120.400 0.187 0.000 2.265 141 K HA 0.396 4.716 4.320 0.001 0.000 0.267 141 K C -0.874 175.771 176.600 0.074 0.000 0.994 141 K CA -0.614 55.881 56.287 0.347 0.000 0.860 141 K CB 0.800 33.566 32.500 0.444 0.000 1.099 141 K HN 0.586 nan 8.250 nan 0.000 0.448 142 K N 4.074 124.489 120.400 0.024 0.000 2.368 142 K HA 0.178 4.498 4.320 0.001 0.000 0.282 142 K C -0.461 176.133 176.600 -0.011 0.000 1.035 142 K CA 0.278 56.536 56.287 -0.049 0.000 0.973 142 K CB 0.550 33.012 32.500 -0.062 0.000 0.957 142 K HN 0.714 nan 8.250 nan 0.000 0.474 143 M N 1.984 121.572 119.600 -0.019 0.000 2.447 143 M HA 0.170 4.650 4.480 0.001 0.000 0.292 143 M C -1.579 174.718 176.300 -0.004 0.000 1.083 143 M CA -0.808 54.494 55.300 0.004 0.000 0.907 143 M CB 0.957 33.582 32.600 0.041 0.000 1.829 143 M HN 0.200 nan 8.290 nan 0.000 0.518 144 V N 2.961 122.875 119.914 -0.001 0.000 2.788 144 V HA 0.071 4.191 4.120 0.001 0.000 0.307 144 V C 0.155 176.252 176.094 0.004 0.000 1.069 144 V CA 0.572 62.871 62.300 -0.001 0.000 1.173 144 V CB 0.696 32.519 31.823 0.001 0.000 0.925 144 V HN 0.813 nan 8.190 nan 0.000 0.492 145 D N 5.418 125.820 120.400 0.002 0.000 2.198 145 D HA 0.303 4.943 4.640 0.001 0.000 0.245 145 D C -1.560 174.743 176.300 0.006 0.000 1.079 145 D CA -2.184 51.819 54.000 0.005 0.000 0.854 145 D CB 2.057 42.858 40.800 0.003 0.000 1.148 145 D HN 0.153 nan 8.370 nan 0.000 0.456 146 P HA -0.185 nan 4.420 nan 0.000 0.215 146 P C 0.916 178.220 177.300 0.007 0.000 1.163 146 P CA 1.328 64.433 63.100 0.008 0.000 0.894 146 P CB 0.397 32.103 31.700 0.010 0.000 0.791 147 E N -0.408 119.796 120.200 0.007 0.000 2.038 147 E HA -0.151 4.199 4.350 0.001 0.000 0.195 147 E C 0.494 177.097 176.600 0.005 0.000 1.000 147 E CA 1.517 57.920 56.400 0.006 0.000 0.803 147 E CB -0.579 29.124 29.700 0.006 0.000 0.750 147 E HN 0.113 nan 8.360 nan 0.000 0.448 148 K N -0.312 120.091 120.400 0.005 0.000 2.724 148 K HA 0.203 4.523 4.320 0.001 0.000 0.198 148 K C -2.204 174.398 176.600 0.003 0.000 1.099 148 K CA -1.336 54.954 56.287 0.005 0.000 1.025 148 K CB 1.205 33.708 32.500 0.006 0.000 1.509 148 K HN -0.005 nan 8.250 nan 0.000 0.564 149 P HA -0.186 nan 4.420 nan 0.000 0.223 149 P C 0.548 177.849 177.300 0.001 0.000 1.151 149 P CA 0.929 64.030 63.100 0.002 0.000 0.787 149 P CB 0.227 31.928 31.700 0.002 0.000 0.788 150 Q N -0.369 119.432 119.800 0.002 0.000 2.290 150 Q HA -0.177 4.164 4.340 0.001 0.000 0.211 150 Q C 1.702 177.704 176.000 0.002 0.000 0.991 150 Q CA 1.180 56.984 55.803 0.003 0.000 0.893 150 Q CB -0.963 27.777 28.738 0.004 0.000 0.913 150 Q HN 0.356 nan 8.270 nan 0.000 0.428 151 L N -0.704 120.521 121.223 0.002 0.000 2.554 151 L HA 0.190 4.530 4.340 0.001 0.000 0.225 151 L C 1.189 178.059 176.870 -0.000 0.000 1.104 151 L CA 0.269 55.111 54.840 0.002 0.000 0.866 151 L CB -0.009 42.053 42.059 0.004 0.000 1.047 151 L HN 0.425 nan 8.230 nan 0.000 0.468 152 G N 0.708 109.507 108.800 -0.002 0.000 2.525 152 G HA2 -0.309 3.652 3.960 0.001 0.000 0.248 152 G HA3 -0.309 3.652 3.960 0.001 0.000 0.248 152 G C -0.003 174.892 174.900 -0.009 0.000 1.238 152 G CA -0.405 44.692 45.100 -0.006 0.000 0.926 152 G HN 0.011 nan 8.290 nan 0.000 0.574 153 M N 1.870 121.462 119.600 -0.014 0.000 2.435 153 M HA 0.353 4.833 4.480 0.001 0.000 0.344 153 M C 0.918 177.201 176.300 -0.029 0.000 1.329 153 M CA -0.020 55.268 55.300 -0.021 0.000 1.320 153 M CB -0.461 32.124 32.600 -0.025 0.000 1.309 153 M HN 0.532 nan 8.290 nan 0.000 0.451 154 I N -1.395 119.156 120.570 -0.031 0.000 2.934 154 I HA 0.473 4.643 4.170 0.001 0.000 0.315 154 I C -0.096 175.963 176.117 -0.098 0.000 0.997 154 I CA -0.753 60.521 61.300 -0.044 0.000 1.184 154 I CB 1.040 39.026 38.000 -0.023 0.000 1.400 154 I HN 0.269 nan 8.210 nan 0.000 0.549 155 D N 2.956 123.260 120.400 -0.159 0.000 2.308 155 D HA 0.310 4.950 4.640 0.001 0.000 0.251 155 D C -0.598 175.456 176.300 -0.411 0.000 1.127 155 D CA 0.016 53.779 54.000 -0.394 0.000 0.876 155 D CB 1.088 41.505 40.800 -0.639 0.000 1.176 155 D HN 0.454 nan 8.370 nan 0.000 0.446 156 R N 2.744 123.010 120.500 -0.389 0.000 2.310 156 R HA 0.316 4.657 4.340 0.001 0.000 0.324 156 R C -0.671 175.444 176.300 -0.307 0.000 0.955 156 R CA -0.724 55.222 56.100 -0.257 0.000 0.830 156 R CB 1.333 31.597 30.300 -0.060 0.000 1.154 156 R HN 0.328 nan 8.270 nan 0.000 0.458 157 W N 2.409 123.610 121.300 -0.165 0.000 2.449 157 W HA 0.396 5.056 4.660 0.000 0.000 0.331 157 W C -0.330 175.970 176.519 -0.366 0.000 1.119 157 W CA -0.398 56.862 57.345 -0.142 0.000 1.240 157 W CB 0.955 30.345 29.460 -0.118 0.000 1.251 157 W HN 0.400 nan 8.180 nan 0.000 0.576 158 Y N 0.038 120.504 120.300 0.277 0.000 2.492 158 Y HA 0.241 4.792 4.550 0.001 0.000 0.346 158 Y C 0.001 175.955 175.900 0.090 0.000 0.997 158 Y CA -1.364 56.833 58.100 0.162 0.000 1.025 158 Y CB 1.384 40.036 38.460 0.320 0.000 1.263 158 Y HN 0.338 nan 8.280 nan 0.000 0.454 159 H N 4.072 123.312 119.070 0.283 0.000 3.064 159 H HA -0.045 4.511 4.556 0.001 0.000 0.329 159 H C -1.639 173.813 175.328 0.208 0.000 1.020 159 H CA -0.717 55.442 56.048 0.186 0.000 1.402 159 H CB 0.430 30.274 29.762 0.137 0.000 1.379 159 H HN 0.447 nan 8.280 nan 0.000 0.594 160 P HA -0.233 nan 4.420 nan 0.000 0.217 160 P C 1.643 179.043 177.300 0.168 0.000 1.151 160 P CA 1.862 65.050 63.100 0.147 0.000 0.849 160 P CB 0.071 31.819 31.700 0.081 0.000 0.787 161 G N -0.722 108.173 108.800 0.158 0.000 2.453 161 G HA2 -0.294 3.666 3.960 0.001 0.000 0.215 161 G HA3 -0.294 3.666 3.960 0.001 0.000 0.215 161 G C 1.601 176.572 174.900 0.118 0.000 1.201 161 G CA 1.121 46.284 45.100 0.105 0.000 0.784 161 G HN 0.240 nan 8.290 nan 0.000 0.545 162 C N -0.156 119.268 119.300 0.207 0.000 2.413 162 C HA -0.005 4.455 4.460 0.001 0.000 0.277 162 C C 2.405 177.439 174.990 0.073 0.000 1.265 162 C CA 0.586 59.728 59.018 0.206 0.000 1.752 162 C CB -1.362 26.611 27.740 0.388 0.000 1.998 162 C HN 0.428 nan 8.230 nan 0.000 0.489 163 F N 1.765 121.679 119.950 -0.059 0.000 2.026 163 F HA -0.214 4.314 4.527 0.000 0.000 0.296 163 F C 2.399 177.995 175.800 -0.340 0.000 1.133 163 F CA 2.180 59.961 58.000 -0.365 0.000 1.188 163 F CB -0.570 38.276 39.000 -0.256 0.000 0.968 163 F HN 0.007 nan 8.300 nan 0.000 0.476 164 V N 0.782 120.655 119.914 -0.070 0.000 2.317 164 V HA -0.408 3.713 4.120 0.001 0.000 0.251 164 V C 2.365 178.347 176.094 -0.187 0.000 1.065 164 V CA 2.355 64.563 62.300 -0.154 0.000 1.049 164 V CB -0.794 31.001 31.823 -0.046 0.000 0.651 164 V HN 0.342 nan 8.190 nan 0.000 0.450 165 K N 0.094 120.414 120.400 -0.133 0.000 2.127 165 K HA -0.196 4.124 4.320 0.001 0.000 0.208 165 K C 1.191 177.688 176.600 -0.172 0.000 1.047 165 K CA 1.919 58.140 56.287 -0.110 0.000 0.927 165 K CB -0.282 32.182 32.500 -0.059 0.000 0.716 165 K HN 0.656 nan 8.250 nan 0.000 0.450 166 N N 0.195 118.705 118.700 -0.316 0.000 2.275 166 N HA 0.060 4.801 4.740 0.001 0.000 0.236 166 N C 0.579 175.833 175.510 -0.427 0.000 1.154 166 N CA -0.277 52.562 53.050 -0.351 0.000 0.866 166 N CB 0.590 38.825 38.487 -0.419 0.000 1.093 166 N HN 0.143 nan 8.380 nan 0.000 0.515 167 R N 1.792 122.066 120.500 -0.377 0.000 2.136 167 R HA -0.221 4.120 4.340 0.001 0.000 0.242 167 R C 1.486 177.717 176.300 -0.116 0.000 1.131 167 R CA 1.483 57.419 56.100 -0.274 0.000 0.937 167 R CB -0.676 29.603 30.300 -0.036 0.000 0.863 167 R HN 0.361 nan 8.270 nan 0.000 0.435 168 E N 1.290 121.447 120.200 -0.072 0.000 2.013 168 E HA -0.244 4.106 4.350 0.001 0.000 0.202 168 E C 2.036 178.611 176.600 -0.042 0.000 1.018 168 E CA 1.919 58.301 56.400 -0.031 0.000 0.834 168 E CB -0.300 29.382 29.700 -0.029 0.000 0.770 168 E HN 0.460 nan 8.360 nan 0.000 0.459 169 E N 0.928 121.082 120.200 -0.076 0.000 2.219 169 E HA -0.159 4.191 4.350 0.001 0.000 0.198 169 E C 1.957 178.526 176.600 -0.051 0.000 0.998 169 E CA 0.896 57.261 56.400 -0.058 0.000 0.818 169 E CB -0.232 29.427 29.700 -0.069 0.000 0.741 169 E HN 0.274 nan 8.360 nan 0.000 0.477 170 L N -0.790 120.363 121.223 -0.116 0.000 2.592 170 L HA 0.251 4.592 4.340 0.001 0.000 0.227 170 L C 1.038 177.998 176.870 0.151 0.000 1.127 170 L CA 0.145 54.949 54.840 -0.060 0.000 0.884 170 L CB -0.137 41.701 42.059 -0.367 0.000 1.065 170 L HN 0.285 nan 8.230 nan 0.000 0.457 171 G N 0.964 109.836 108.800 0.121 0.000 2.272 171 G HA2 -0.345 3.616 3.960 0.001 0.000 0.280 171 G HA3 -0.345 3.616 3.960 0.001 0.000 0.280 171 G C 0.020 175.143 174.900 0.371 0.000 1.067 171 G CA -0.145 45.075 45.100 0.200 0.000 0.902 171 G HN 0.287 nan 8.290 nan 0.000 0.500 172 F N 1.109 121.129 119.950 0.117 0.000 2.443 172 F HA 0.620 5.147 4.527 0.001 0.000 0.353 172 F C 0.846 176.741 175.800 0.158 0.000 1.101 172 F CA -1.004 57.096 58.000 0.168 0.000 1.226 172 F CB 0.614 39.567 39.000 -0.077 0.000 1.140 172 F HN 0.055 nan 8.300 nan 0.000 0.557 173 R N 6.910 127.051 120.500 -0.599 0.000 2.522 173 R HA 0.209 4.550 4.340 0.001 0.000 0.290 173 R C -2.199 173.681 176.300 -0.701 0.000 1.216 173 R CA -2.023 53.817 56.100 -0.432 0.000 1.250 173 R CB 0.172 30.439 30.300 -0.054 0.000 1.143 173 R HN 0.463 nan 8.270 nan 0.000 0.553 174 P HA -0.200 nan 4.420 nan 0.000 0.221 174 P C 0.455 177.651 177.300 -0.174 0.000 1.141 174 P CA 1.275 64.251 63.100 -0.207 0.000 0.794 174 P CB 0.484 32.191 31.700 0.011 0.000 0.764 175 E N -1.247 118.803 120.200 -0.249 0.000 2.001 175 E HA -0.213 4.137 4.350 0.001 0.000 0.195 175 E C 1.886 178.349 176.600 -0.228 0.000 1.002 175 E CA 1.388 57.626 56.400 -0.270 0.000 0.819 175 E CB -1.319 28.123 29.700 -0.430 0.000 0.769 175 E HN 0.292 nan 8.360 nan 0.000 0.454 176 Y N 0.887 121.098 120.300 -0.148 0.000 2.151 176 Y HA -0.220 4.330 4.550 0.001 0.000 0.284 176 Y C 1.777 177.622 175.900 -0.092 0.000 1.166 176 Y CA 1.180 59.214 58.100 -0.111 0.000 1.163 176 Y CB -0.710 37.683 38.460 -0.112 0.000 0.974 176 Y HN 0.067 nan 8.280 nan 0.000 0.511 177 S N -1.883 113.832 115.700 0.025 0.000 3.702 177 S HA -0.313 4.157 4.470 0.001 0.000 0.632 177 S C 1.502 176.184 174.600 0.138 0.000 2.310 177 S CA 0.620 58.880 58.200 0.098 0.000 2.959 177 S CB -1.648 61.577 63.200 0.042 0.000 0.308 177 S HN 0.757 nan 8.310 nan 0.000 1.426 178 A N 1.068 123.859 122.820 -0.049 0.000 1.933 178 A HA -0.002 4.318 4.320 0.001 0.000 0.218 178 A C 2.574 179.993 177.584 -0.276 0.000 1.175 178 A CA 3.159 54.991 52.037 -0.342 0.000 0.628 178 A CB -1.569 16.805 19.000 -1.045 0.000 0.814 178 A HN 1.964 nan 8.150 nan 0.000 0.444 179 S N 0.851 116.456 115.700 -0.159 0.000 2.434 179 S HA -0.373 4.097 4.470 0.001 0.000 0.243 179 S C 1.844 176.461 174.600 0.027 0.000 1.045 179 S CA 1.862 60.047 58.200 -0.026 0.000 1.019 179 S CB -0.867 62.343 63.200 0.016 0.000 0.811 179 S HN 0.871 nan 8.310 nan 0.000 0.485 180 Q N 0.554 120.396 119.800 0.069 0.000 2.444 180 Q HA 0.235 4.576 4.340 0.001 0.000 0.206 180 Q C 0.146 176.278 176.000 0.219 0.000 0.948 180 Q CA 0.154 56.023 55.803 0.109 0.000 0.946 180 Q CB -0.437 28.393 28.738 0.153 0.000 1.027 180 Q HN 0.603 nan 8.270 nan 0.000 0.513 181 L N 2.757 124.097 121.223 0.196 0.000 2.270 181 L HA 0.341 4.681 4.340 0.001 0.000 0.286 181 L C -0.416 176.557 176.870 0.173 0.000 1.059 181 L CA -0.689 54.275 54.840 0.207 0.000 0.839 181 L CB 0.838 42.979 42.059 0.136 0.000 1.221 181 L HN -0.023 nan 8.230 nan 0.000 0.431 182 K N 2.858 123.340 120.400 0.137 0.000 2.466 182 K HA 0.191 4.511 4.320 0.001 0.000 0.278 182 K C 1.116 177.780 176.600 0.107 0.000 1.048 182 K CA 0.832 57.178 56.287 0.099 0.000 1.088 182 K CB 0.292 32.831 32.500 0.064 0.000 0.884 182 K HN 0.911 nan 8.250 nan 0.000 0.478 183 G N 2.961 111.822 108.800 0.101 0.000 2.195 183 G HA2 -0.304 3.656 3.960 0.001 0.000 0.224 183 G HA3 -0.304 3.656 3.960 0.001 0.000 0.224 183 G C 0.542 175.473 174.900 0.051 0.000 0.990 183 G CA 0.057 45.193 45.100 0.060 0.000 0.639 183 G HN 0.663 nan 8.290 nan 0.000 0.514 184 F N 3.037 122.978 119.950 -0.014 0.000 2.202 184 F HA -0.076 4.451 4.527 0.000 0.000 0.301 184 F C 2.584 178.371 175.800 -0.022 0.000 1.082 184 F CA 2.600 60.585 58.000 -0.024 0.000 1.313 184 F CB -0.023 38.981 39.000 0.007 0.000 1.024 184 F HN 0.427 nan 8.300 nan 0.000 0.495 185 S N -0.029 115.657 115.700 -0.024 0.000 2.461 185 S HA -0.076 4.394 4.470 0.001 0.000 0.228 185 S C 1.708 176.219 174.600 -0.149 0.000 1.005 185 S CA 0.861 59.008 58.200 -0.089 0.000 0.942 185 S CB -0.901 62.329 63.200 0.049 0.000 0.776 185 S HN 0.491 nan 8.310 nan 0.000 0.514 186 L N 0.914 122.057 121.223 -0.135 0.000 2.599 186 L HA 0.328 4.668 4.340 0.001 0.000 0.230 186 L C 0.443 177.231 176.870 -0.137 0.000 1.141 186 L CA 0.039 54.818 54.840 -0.102 0.000 0.877 186 L CB -0.327 41.691 42.059 -0.068 0.000 1.009 186 L HN 0.282 nan 8.230 nan 0.000 0.447 187 L N -0.037 121.035 121.223 -0.252 0.000 2.379 187 L HA 0.446 4.786 4.340 0.001 0.000 0.269 187 L C 0.888 177.697 176.870 -0.101 0.000 1.084 187 L CA -0.717 53.982 54.840 -0.235 0.000 0.802 187 L CB 1.014 42.825 42.059 -0.413 0.000 1.175 187 L HN -0.008 nan 8.230 nan 0.000 0.448 188 A N 1.014 123.873 122.820 0.064 0.000 2.586 188 A HA 0.082 4.402 4.320 0.001 0.000 0.231 188 A C 1.323 178.892 177.584 -0.025 0.000 1.055 188 A CA 0.358 52.420 52.037 0.042 0.000 0.756 188 A CB -0.011 19.043 19.000 0.090 0.000 0.988 188 A HN 0.916 nan 8.150 nan 0.000 0.509 189 T N 0.386 114.927 114.554 -0.022 0.000 2.788 189 T HA -0.186 4.164 4.350 0.001 0.000 0.268 189 T C 1.588 176.286 174.700 -0.003 0.000 1.044 189 T CA 1.536 63.622 62.100 -0.024 0.000 1.139 189 T CB -0.327 68.538 68.868 -0.005 0.000 0.867 189 T HN 0.831 nan 8.240 nan 0.000 0.454 190 E N 1.269 121.475 120.200 0.010 0.000 2.058 190 E HA -0.231 4.119 4.350 0.001 0.000 0.194 190 E C 1.766 178.385 176.600 0.032 0.000 0.997 190 E CA 1.524 57.938 56.400 0.022 0.000 0.801 190 E CB -0.119 29.593 29.700 0.019 0.000 0.746 190 E HN 0.428 nan 8.360 nan 0.000 0.450 191 D N 0.346 120.767 120.400 0.035 0.000 2.117 191 D HA -0.130 4.510 4.640 0.001 0.000 0.198 191 D C 1.900 178.209 176.300 0.015 0.000 0.982 191 D CA 0.787 54.816 54.000 0.048 0.000 0.828 191 D CB -0.081 40.784 40.800 0.108 0.000 0.967 191 D HN 0.190 nan 8.370 nan 0.000 0.464 192 K N 0.762 121.114 120.400 -0.080 0.000 2.044 192 K HA -0.201 4.119 4.320 0.001 0.000 0.210 192 K C 2.080 178.791 176.600 0.185 0.000 1.049 192 K CA 1.045 57.260 56.287 -0.120 0.000 0.927 192 K CB -0.146 32.192 32.500 -0.270 0.000 0.713 192 K HN 0.026 nan 8.250 nan 0.000 0.443 193 E N 0.685 120.952 120.200 0.112 0.000 2.012 193 E HA -0.180 4.171 4.350 0.001 0.000 0.197 193 E C 1.942 178.612 176.600 0.117 0.000 1.007 193 E CA 1.684 58.154 56.400 0.118 0.000 0.816 193 E CB -0.441 29.302 29.700 0.072 0.000 0.762 193 E HN 0.328 nan 8.360 nan 0.000 0.451 194 A N 0.507 123.381 122.820 0.091 0.000 1.940 194 A HA -0.260 4.060 4.320 0.001 0.000 0.221 194 A C 2.313 179.952 177.584 0.091 0.000 1.190 194 A CA 1.789 53.873 52.037 0.078 0.000 0.647 194 A CB -0.879 18.160 19.000 0.066 0.000 0.821 194 A HN 0.284 nan 8.150 nan 0.000 0.457 195 L N -1.248 120.057 121.223 0.137 0.000 2.005 195 L HA -0.189 4.151 4.340 0.001 0.000 0.207 195 L C 2.629 179.557 176.870 0.097 0.000 1.072 195 L CA 1.845 56.768 54.840 0.137 0.000 0.744 195 L CB -0.536 41.683 42.059 0.267 0.000 0.895 195 L HN 0.389 nan 8.230 nan 0.000 0.433 196 K N -0.089 120.392 120.400 0.133 0.000 2.107 196 K HA -0.236 4.085 4.320 0.001 0.000 0.211 196 K C 2.117 178.751 176.600 0.057 0.000 1.049 196 K CA 1.457 57.787 56.287 0.071 0.000 0.927 196 K CB -0.028 32.536 32.500 0.107 0.000 0.714 196 K HN 0.172 nan 8.250 nan 0.000 0.452 197 K N 0.964 121.402 120.400 0.063 0.000 2.001 197 K HA -0.134 4.186 4.320 0.001 0.000 0.208 197 K C 1.918 178.541 176.600 0.038 0.000 1.048 197 K CA 1.399 57.714 56.287 0.047 0.000 0.932 197 K CB -0.609 31.918 32.500 0.045 0.000 0.715 197 K HN 0.304 nan 8.250 nan 0.000 0.437 198 Q N 0.425 120.247 119.800 0.036 0.000 2.522 198 Q HA -0.060 4.280 4.340 0.001 0.000 0.216 198 Q C 0.061 176.069 176.000 0.014 0.000 0.986 198 Q CA 0.471 56.288 55.803 0.022 0.000 0.901 198 Q CB -0.260 28.490 28.738 0.020 0.000 0.954 198 Q HN 0.232 nan 8.270 nan 0.000 0.502 199 L N 1.687 122.927 121.223 0.028 0.000 2.282 199 L HA 0.336 4.676 4.340 0.001 0.000 0.288 199 L C -1.789 175.136 176.870 0.092 0.000 1.033 199 L CA -2.150 52.720 54.840 0.050 0.000 0.807 199 L CB 0.797 42.895 42.059 0.064 0.000 1.209 199 L HN -0.061 nan 8.230 nan 0.000 0.423 200 P HA 0.000 nan 4.420 nan 0.000 0.216 200 P CA 0.000 63.181 63.100 0.134 0.000 0.800 200 P CB 0.000 31.838 31.700 0.231 0.000 0.726