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 3odc_1_A DATA FIRST_RESID 109 DATA SEQUENCE TLGDFAAEYA KSNRSTCKGC MEKIEKGQVR LSKKMVDPEK PQLGMIDRWY DATA SEQUENCE HPGCFVKNRE ELGFRPEYSA SQLKGFSLLA TEDKEALKKQ LPG 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 109 T HA 0.000 nan 4.350 nan 0.000 0.228 109 T C 0.000 174.682 174.700 -0.030 0.000 1.109 109 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 109 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 110 L N 3.218 124.412 121.223 -0.049 0.000 2.371 110 L HA 0.675 5.015 4.340 0.000 0.000 0.272 110 L C 1.554 178.339 176.870 -0.141 0.000 1.124 110 L CA -0.795 54.010 54.840 -0.058 0.000 0.816 110 L CB 0.774 42.788 42.059 -0.074 0.000 1.129 110 L HN 0.697 nan 8.230 nan 0.000 0.448 111 G N 1.052 109.732 108.800 -0.200 0.000 2.441 111 G HA2 0.186 4.146 3.960 0.000 0.000 0.243 111 G HA3 0.186 4.146 3.960 0.000 0.000 0.243 111 G C -0.513 173.884 174.900 -0.837 0.000 1.281 111 G CA -0.392 44.373 45.100 -0.558 0.000 0.854 111 G HN 0.780 nan 8.290 nan 0.000 0.560 112 D N 1.451 121.423 120.400 -0.712 0.000 2.373 112 D HA 0.402 5.042 4.640 0.000 0.000 0.227 112 D C -0.805 175.216 176.300 -0.464 0.000 1.091 112 D CA -0.480 53.231 54.000 -0.483 0.000 0.840 112 D CB 0.727 41.387 40.800 -0.232 0.000 1.060 112 D HN 0.042 nan 8.370 nan 0.000 0.502 113 F N 1.272 121.237 119.950 0.026 0.000 2.541 113 F HA 0.770 5.298 4.527 0.001 0.000 0.331 113 F C 0.631 176.420 175.800 -0.017 0.000 1.057 113 F CA -0.898 57.117 58.000 0.024 0.000 0.975 113 F CB 1.937 41.000 39.000 0.106 0.000 1.246 113 F HN 0.554 nan 8.300 nan 0.000 0.484 114 A N 0.435 123.349 122.820 0.156 0.000 2.594 114 A HA 0.919 5.239 4.320 0.000 0.000 0.295 114 A C -1.766 175.892 177.584 0.123 0.000 1.071 114 A CA -0.534 51.567 52.037 0.106 0.000 0.685 114 A CB 1.332 20.375 19.000 0.071 0.000 1.285 114 A HN 1.171 nan 8.150 nan 0.000 0.405 115 A N 0.954 123.856 122.820 0.138 0.000 2.414 115 A HA 0.950 5.270 4.320 0.000 0.000 0.306 115 A C -0.651 176.975 177.584 0.070 0.000 1.054 115 A CA 0.151 52.257 52.037 0.115 0.000 0.724 115 A CB 1.157 20.203 19.000 0.078 0.000 1.267 115 A HN 1.644 nan 8.150 nan 0.000 0.418 116 E N 0.371 120.563 120.200 -0.013 0.000 2.403 116 E HA 0.334 4.685 4.350 0.000 0.000 0.280 116 E C -1.898 174.550 176.600 -0.254 0.000 1.101 116 E CA -0.855 55.443 56.400 -0.171 0.000 0.856 116 E CB 0.376 30.062 29.700 -0.023 0.000 1.303 116 E HN 0.531 nan 8.360 nan 0.000 0.441 117 Y N 1.026 121.297 120.300 -0.048 0.000 2.402 117 Y HA 0.435 4.985 4.550 0.000 0.000 0.333 117 Y C 0.993 176.804 175.900 -0.149 0.000 1.076 117 Y CA -0.170 57.883 58.100 -0.079 0.000 1.299 117 Y CB 1.071 39.498 38.460 -0.056 0.000 1.197 117 Y HN 0.619 nan 8.280 nan 0.000 0.517 118 A N 4.159 126.948 122.820 -0.052 0.000 2.565 118 A HA -0.005 4.315 4.320 0.000 0.000 0.237 118 A C 1.088 178.585 177.584 -0.145 0.000 1.053 118 A CA -0.218 51.683 52.037 -0.226 0.000 0.755 118 A CB 0.241 19.112 19.000 -0.215 0.000 0.980 118 A HN 0.988 nan 8.150 nan 0.000 0.506 119 K N 0.616 120.900 120.400 -0.193 0.000 2.366 119 K HA 0.022 4.342 4.320 0.000 0.000 0.198 119 K C 0.634 177.182 176.600 -0.085 0.000 1.044 119 K CA 1.124 57.347 56.287 -0.106 0.000 0.973 119 K CB -0.094 32.348 32.500 -0.096 0.000 0.767 119 K HN 0.917 nan 8.250 nan 0.000 0.475 120 S N -0.445 115.190 115.700 -0.109 0.000 2.703 120 S HA 0.096 4.566 4.470 0.000 0.000 0.273 120 S C -0.691 173.859 174.600 -0.084 0.000 1.178 120 S CA -0.898 57.255 58.200 -0.078 0.000 0.838 120 S CB 0.499 63.660 63.200 -0.065 0.000 1.178 120 S HN 0.141 nan 8.310 nan 0.000 0.494 121 N N 0.222 118.888 118.700 -0.058 0.000 2.251 121 N HA 0.089 4.829 4.740 0.000 0.000 0.217 121 N C 0.814 176.297 175.510 -0.045 0.000 1.124 121 N CA -0.435 52.586 53.050 -0.048 0.000 0.843 121 N CB -0.320 38.149 38.487 -0.029 0.000 1.024 121 N HN 0.736 nan 8.380 nan 0.000 0.501 122 R N -0.570 119.898 120.500 -0.053 0.000 2.397 122 R HA 0.178 4.518 4.340 0.000 0.000 0.241 122 R C 0.087 176.365 176.300 -0.036 0.000 0.914 122 R CA -0.222 55.857 56.100 -0.036 0.000 1.071 122 R CB -0.245 30.041 30.300 -0.023 0.000 1.116 122 R HN 0.198 nan 8.270 nan 0.000 0.524 123 S N 0.391 116.050 115.700 -0.068 0.000 2.693 123 S HA 0.515 4.986 4.470 0.000 0.000 0.276 123 S C -0.271 174.299 174.600 -0.051 0.000 1.192 123 S CA -0.365 57.803 58.200 -0.052 0.000 0.994 123 S CB 1.947 65.073 63.200 -0.123 0.000 1.012 123 S HN 0.075 nan 8.310 nan 0.000 0.550 124 T N 0.746 115.283 114.554 -0.029 0.000 2.928 124 T HA 0.332 4.682 4.350 0.000 0.000 0.296 124 T C -0.386 174.259 174.700 -0.092 0.000 1.000 124 T CA -0.506 61.563 62.100 -0.052 0.000 0.989 124 T CB 0.930 69.782 68.868 -0.026 0.000 1.005 124 T HN 0.968 nan 8.240 nan 0.000 0.442 125 C N 4.492 123.692 119.300 -0.166 0.000 2.596 125 C HA 0.129 4.590 4.460 0.000 0.000 0.414 125 C C 1.814 176.677 174.990 -0.211 0.000 1.396 125 C CA -0.026 58.852 59.018 -0.234 0.000 1.698 125 C CB -0.460 27.118 27.740 -0.270 0.000 2.572 125 C HN 0.806 nan 8.230 nan 0.000 0.604 126 K N 3.896 124.016 120.400 -0.467 0.000 2.228 126 K HA 0.033 4.353 4.320 0.000 0.000 0.202 126 K C 2.067 178.615 176.600 -0.086 0.000 1.051 126 K CA 1.428 57.491 56.287 -0.374 0.000 0.960 126 K CB -0.662 31.473 32.500 -0.609 0.000 0.743 126 K HN 0.963 nan 8.250 nan 0.000 0.458 127 G N 0.970 109.813 108.800 0.071 0.000 2.394 127 G HA2 -0.228 3.732 3.960 0.000 0.000 0.214 127 G HA3 -0.228 3.732 3.960 0.000 0.000 0.214 127 G C 1.717 176.710 174.900 0.155 0.000 1.176 127 G CA 1.175 46.437 45.100 0.270 0.000 0.786 127 G HN 0.474 nan 8.290 nan 0.000 0.533 128 C N -2.756 116.631 119.300 0.144 0.000 3.392 128 C HA 0.550 5.011 4.460 0.000 0.000 0.301 128 C C 1.342 176.383 174.990 0.084 0.000 1.354 128 C CA -0.108 58.984 59.018 0.123 0.000 1.732 128 C CB 0.232 28.075 27.740 0.172 0.000 2.269 128 C HN 0.320 nan 8.230 nan 0.000 0.673 129 M N 1.204 120.835 119.600 0.052 0.000 2.576 129 M HA -0.153 4.328 4.480 0.000 0.000 0.200 129 M C -0.384 175.940 176.300 0.039 0.000 0.487 129 M CA 1.251 56.566 55.300 0.024 0.000 0.553 129 M CB -2.768 29.846 32.600 0.023 0.000 2.042 129 M HN 0.724 nan 8.290 nan 0.000 0.758 130 E N 0.148 120.392 120.200 0.073 0.000 2.222 130 E HA 0.441 4.791 4.350 0.000 0.000 0.272 130 E C 0.088 176.722 176.600 0.057 0.000 0.982 130 E CA -0.926 55.529 56.400 0.091 0.000 0.842 130 E CB 1.565 31.362 29.700 0.162 0.000 1.144 130 E HN 0.206 nan 8.360 nan 0.000 0.397 131 K N 1.717 122.143 120.400 0.044 0.000 2.350 131 K HA 0.236 4.557 4.320 0.000 0.000 0.279 131 K C -0.104 176.509 176.600 0.022 0.000 1.027 131 K CA 0.015 56.308 56.287 0.009 0.000 0.969 131 K CB 0.560 33.063 32.500 0.006 0.000 0.954 131 K HN 0.338 nan 8.250 nan 0.000 0.474 132 I N 3.279 123.819 120.570 -0.049 0.000 2.365 132 I HA 0.043 4.213 4.170 0.000 0.000 0.291 132 I C 0.671 176.772 176.117 -0.026 0.000 1.004 132 I CA -0.540 60.731 61.300 -0.049 0.000 1.311 132 I CB 0.968 38.867 38.000 -0.169 0.000 1.401 132 I HN 0.419 nan 8.210 nan 0.000 0.491 133 E N 5.625 125.835 120.200 0.017 0.000 2.366 133 E HA 0.086 4.437 4.350 0.000 0.000 0.266 133 E C -0.178 176.406 176.600 -0.026 0.000 1.051 133 E CA -0.502 55.897 56.400 -0.001 0.000 0.884 133 E CB 0.852 30.563 29.700 0.017 0.000 1.006 133 E HN 0.370 nan 8.360 nan 0.000 0.417 134 K N 0.507 120.885 120.400 -0.037 0.000 2.491 134 K HA 0.029 4.350 4.320 0.000 0.000 0.279 134 K C 0.851 177.430 176.600 -0.034 0.000 1.026 134 K CA 1.134 57.393 56.287 -0.046 0.000 1.070 134 K CB -0.122 32.352 32.500 -0.043 0.000 0.887 134 K HN 0.662 nan 8.250 nan 0.000 0.481 135 G N 2.662 111.446 108.800 -0.026 0.000 2.254 135 G HA2 -0.261 3.700 3.960 0.000 0.000 0.225 135 G HA3 -0.261 3.700 3.960 0.000 0.000 0.225 135 G C -0.277 174.656 174.900 0.054 0.000 1.003 135 G CA -0.087 45.003 45.100 -0.017 0.000 0.622 135 G HN 0.651 nan 8.290 nan 0.000 0.507 136 Q N 0.889 120.721 119.800 0.053 0.000 2.352 136 Q HA 0.481 4.822 4.340 0.000 0.000 0.260 136 Q C 0.654 176.738 176.000 0.140 0.000 0.976 136 Q CA -0.310 55.554 55.803 0.101 0.000 0.881 136 Q CB 1.957 30.748 28.738 0.088 0.000 1.235 136 Q HN 0.242 nan 8.270 nan 0.000 0.419 137 V N 3.634 123.662 119.914 0.191 0.000 2.644 137 V HA -0.076 4.045 4.120 0.000 0.000 0.305 137 V C 0.417 176.552 176.094 0.068 0.000 1.053 137 V CA 0.750 63.110 62.300 0.101 0.000 1.186 137 V CB -0.509 31.372 31.823 0.096 0.000 0.895 137 V HN 0.779 nan 8.190 nan 0.000 0.490 138 R N 4.651 125.170 120.500 0.032 0.000 2.626 138 R HA 0.786 5.127 4.340 0.000 0.000 0.274 138 R C -1.918 174.536 176.300 0.257 0.000 1.031 138 R CA -1.019 55.150 56.100 0.114 0.000 0.898 138 R CB 1.482 31.779 30.300 -0.005 0.000 1.222 138 R HN 0.498 nan 8.270 nan 0.000 0.455 139 L N 1.753 123.142 121.223 0.277 0.000 2.334 139 L HA 0.647 4.987 4.340 0.000 0.000 0.273 139 L C -0.174 176.878 176.870 0.302 0.000 1.013 139 L CA -0.980 53.926 54.840 0.110 0.000 0.816 139 L CB 2.120 43.849 42.059 -0.550 0.000 1.278 139 L HN 0.948 nan 8.230 nan 0.000 0.431 140 S N 1.706 117.434 115.700 0.047 0.000 2.536 140 S HA 0.522 4.992 4.470 0.000 0.000 0.287 140 S C -1.051 173.635 174.600 0.144 0.000 1.101 140 S CA -0.888 57.211 58.200 -0.168 0.000 0.950 140 S CB 2.300 64.718 63.200 -1.304 0.000 1.056 140 S HN 0.637 nan 8.310 nan 0.000 0.481 141 K N 1.993 122.549 120.400 0.261 0.000 2.235 141 K HA 0.369 4.689 4.320 0.000 0.000 0.266 141 K C -0.878 175.709 176.600 -0.021 0.000 0.980 141 K CA -0.578 55.861 56.287 0.253 0.000 0.849 141 K CB 1.058 33.806 32.500 0.414 0.000 1.098 141 K HN 0.724 nan 8.250 nan 0.000 0.445 142 K N 5.899 126.227 120.400 -0.121 0.000 2.276 142 K HA 0.246 4.566 4.320 0.000 0.000 0.285 142 K C -0.281 176.261 176.600 -0.097 0.000 1.062 142 K CA -0.098 56.108 56.287 -0.135 0.000 0.918 142 K CB 0.509 32.925 32.500 -0.141 0.000 1.055 142 K HN 0.691 nan 8.250 nan 0.000 0.477 143 M N 0.299 119.859 119.600 -0.066 0.000 3.419 143 M HA 0.319 4.799 4.480 0.000 0.000 0.287 143 M C -1.524 174.759 176.300 -0.028 0.000 1.333 143 M CA -1.160 54.115 55.300 -0.041 0.000 0.843 143 M CB 1.058 33.651 32.600 -0.013 0.000 1.686 143 M HN 0.064 nan 8.290 nan 0.000 0.491 144 V N 2.121 122.025 119.914 -0.017 0.000 2.407 144 V HA 0.255 4.375 4.120 0.000 0.000 0.278 144 V C -0.612 175.480 176.094 -0.003 0.000 1.037 144 V CA -0.052 62.242 62.300 -0.011 0.000 0.900 144 V CB 1.183 33.000 31.823 -0.010 0.000 0.983 144 V HN 0.766 nan 8.190 nan 0.000 0.459 145 D N 7.379 127.777 120.400 -0.003 0.000 2.339 145 D HA 0.166 4.807 4.640 0.000 0.000 0.256 145 D C -1.494 174.808 176.300 0.004 0.000 1.214 145 D CA -1.811 52.190 54.000 0.001 0.000 0.877 145 D CB 1.954 42.754 40.800 0.000 0.000 1.111 145 D HN 0.193 nan 8.370 nan 0.000 0.478 146 P HA -0.194 nan 4.420 nan 0.000 0.216 146 P C 0.704 178.007 177.300 0.006 0.000 1.167 146 P CA 1.367 64.471 63.100 0.007 0.000 0.914 146 P CB 0.290 31.997 31.700 0.011 0.000 0.793 147 E N -1.235 118.968 120.200 0.006 0.000 2.511 147 E HA -0.024 4.327 4.350 0.000 0.000 0.196 147 E C 0.051 176.654 176.600 0.004 0.000 1.066 147 E CA 0.650 57.054 56.400 0.005 0.000 0.871 147 E CB -0.312 29.391 29.700 0.006 0.000 0.863 147 E HN 0.254 nan 8.360 nan 0.000 0.520 148 K N -0.813 119.589 120.400 0.004 0.000 3.306 148 K HA 0.145 4.465 4.320 0.000 0.000 0.169 148 K C -2.438 174.163 176.600 0.002 0.000 1.110 148 K CA -0.852 55.437 56.287 0.003 0.000 0.783 148 K CB 1.530 34.032 32.500 0.005 0.000 0.958 148 K HN -0.099 nan 8.250 nan 0.000 0.581 149 P HA -0.176 nan 4.420 nan 0.000 0.225 149 P C 0.821 178.120 177.300 -0.002 0.000 1.156 149 P CA 0.951 64.050 63.100 -0.001 0.000 0.787 149 P CB 0.256 31.955 31.700 -0.001 0.000 0.802 150 Q N 0.099 119.899 119.800 -0.000 0.000 2.173 150 Q HA -0.177 4.164 4.340 0.000 0.000 0.208 150 Q C 1.912 177.912 176.000 0.000 0.000 0.989 150 Q CA 1.390 57.193 55.803 0.000 0.000 0.872 150 Q CB -1.359 27.380 28.738 0.002 0.000 0.909 150 Q HN 0.286 nan 8.270 nan 0.000 0.420 151 L N -0.172 121.051 121.223 0.000 0.000 2.217 151 L HA 0.050 4.390 4.340 0.000 0.000 0.211 151 L C 1.446 178.314 176.870 -0.003 0.000 1.107 151 L CA 0.482 55.322 54.840 0.001 0.000 0.783 151 L CB -1.044 41.017 42.059 0.003 0.000 0.919 151 L HN 0.520 nan 8.230 nan 0.000 0.442 152 G N 0.214 109.011 108.800 -0.005 0.000 2.512 152 G HA2 -0.276 3.685 3.960 0.000 0.000 0.254 152 G HA3 -0.276 3.685 3.960 0.000 0.000 0.254 152 G C -0.012 174.879 174.900 -0.015 0.000 1.199 152 G CA -0.404 44.690 45.100 -0.010 0.000 0.941 152 G HN -0.025 nan 8.290 nan 0.000 0.569 153 M N 1.699 121.287 119.600 -0.020 0.000 2.227 153 M HA 0.472 4.953 4.480 0.000 0.000 0.349 153 M C 0.750 177.031 176.300 -0.031 0.000 1.443 153 M CA 0.438 55.720 55.300 -0.031 0.000 1.110 153 M CB -0.711 31.866 32.600 -0.038 0.000 1.773 153 M HN 0.740 nan 8.290 nan 0.000 0.463 154 I N -0.830 119.716 120.570 -0.040 0.000 3.074 154 I HA 0.544 4.714 4.170 0.000 0.000 0.310 154 I C -0.724 175.335 176.117 -0.095 0.000 1.153 154 I CA -1.056 60.217 61.300 -0.044 0.000 0.993 154 I CB 2.396 40.385 38.000 -0.019 0.000 1.237 154 I HN 0.273 nan 8.210 nan 0.000 0.443 155 D N 3.335 123.658 120.400 -0.129 0.000 2.383 155 D HA 0.290 4.930 4.640 0.000 0.000 0.252 155 D C -0.571 175.511 176.300 -0.363 0.000 1.166 155 D CA 0.262 54.056 54.000 -0.344 0.000 0.879 155 D CB 1.047 41.597 40.800 -0.416 0.000 1.164 155 D HN 0.414 nan 8.370 nan 0.000 0.462 156 R N 2.601 122.864 120.500 -0.395 0.000 2.393 156 R HA 0.322 4.662 4.340 0.000 0.000 0.315 156 R C -0.642 175.473 176.300 -0.308 0.000 0.952 156 R CA -0.765 55.186 56.100 -0.249 0.000 0.842 156 R CB 1.437 31.693 30.300 -0.073 0.000 1.163 156 R HN 0.342 nan 8.270 nan 0.000 0.450 157 W N 2.009 123.241 121.300 -0.114 0.000 2.436 157 W HA 0.432 5.092 4.660 0.000 0.000 0.347 157 W C -0.367 175.971 176.519 -0.303 0.000 1.136 157 W CA -0.290 57.008 57.345 -0.078 0.000 1.286 157 W CB 0.866 30.282 29.460 -0.075 0.000 1.253 157 W HN 0.380 nan 8.180 nan 0.000 0.617 158 Y N -0.482 120.012 120.300 0.324 0.000 2.441 158 Y HA 0.196 4.746 4.550 0.001 0.000 0.334 158 Y C -0.175 175.814 175.900 0.147 0.000 1.061 158 Y CA -1.400 56.822 58.100 0.204 0.000 1.032 158 Y CB 1.085 39.745 38.460 0.334 0.000 1.266 158 Y HN 0.351 nan 8.280 nan 0.000 0.441 159 H N 4.307 123.550 119.070 0.288 0.000 3.115 159 H HA -0.088 4.469 4.556 0.001 0.000 0.324 159 H C -1.644 173.813 175.328 0.216 0.000 1.007 159 H CA -0.352 55.813 56.048 0.196 0.000 1.385 159 H CB 0.415 30.265 29.762 0.147 0.000 1.351 159 H HN 0.447 nan 8.280 nan 0.000 0.592 160 P HA -0.223 nan 4.420 nan 0.000 0.216 160 P C 1.719 179.120 177.300 0.168 0.000 1.157 160 P CA 1.953 65.141 63.100 0.146 0.000 0.880 160 P CB -0.024 31.720 31.700 0.074 0.000 0.791 161 G N -0.828 108.059 108.800 0.145 0.000 2.476 161 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 161 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 161 G C 1.606 176.578 174.900 0.120 0.000 1.164 161 G CA 1.217 46.376 45.100 0.098 0.000 0.768 161 G HN 0.253 nan 8.290 nan 0.000 0.560 162 C N -0.331 119.096 119.300 0.212 0.000 2.425 162 C HA 0.043 4.503 4.460 0.000 0.000 0.277 162 C C 2.417 177.489 174.990 0.137 0.000 1.280 162 C CA 0.531 59.684 59.018 0.226 0.000 1.744 162 C CB -1.325 26.647 27.740 0.387 0.000 1.989 162 C HN 0.460 nan 8.230 nan 0.000 0.491 163 F N 1.622 121.566 119.950 -0.009 0.000 2.154 163 F HA -0.191 4.337 4.527 0.000 0.000 0.301 163 F C 2.192 177.793 175.800 -0.333 0.000 1.087 163 F CA 1.802 59.604 58.000 -0.331 0.000 1.274 163 F CB -0.200 38.651 39.000 -0.248 0.000 1.009 163 F HN 0.040 nan 8.300 nan 0.000 0.485 164 V N 0.010 119.885 119.914 -0.064 0.000 2.488 164 V HA -0.243 3.878 4.120 0.000 0.000 0.246 164 V C 2.269 178.259 176.094 -0.173 0.000 1.046 164 V CA 1.846 64.057 62.300 -0.148 0.000 1.053 164 V CB -0.562 31.228 31.823 -0.054 0.000 0.679 164 V HN 0.222 nan 8.190 nan 0.000 0.458 165 K N 0.706 121.039 120.400 -0.112 0.000 2.127 165 K HA -0.167 4.153 4.320 0.000 0.000 0.208 165 K C 1.356 177.867 176.600 -0.149 0.000 1.047 165 K CA 1.755 57.988 56.287 -0.091 0.000 0.927 165 K CB -0.178 32.300 32.500 -0.037 0.000 0.716 165 K HN 0.503 nan 8.250 nan 0.000 0.450 166 N N 0.579 119.119 118.700 -0.266 0.000 2.251 166 N HA 0.022 4.762 4.740 0.000 0.000 0.217 166 N C 0.761 176.016 175.510 -0.425 0.000 1.124 166 N CA -0.022 52.843 53.050 -0.308 0.000 0.843 166 N CB 0.542 38.828 38.487 -0.335 0.000 1.024 166 N HN 0.277 nan 8.380 nan 0.000 0.501 167 R N 1.232 121.478 120.500 -0.425 0.000 2.140 167 R HA -0.169 4.171 4.340 0.000 0.000 0.250 167 R C 1.342 177.528 176.300 -0.190 0.000 1.150 167 R CA 1.367 57.222 56.100 -0.408 0.000 0.966 167 R CB -0.358 29.823 30.300 -0.197 0.000 0.869 167 R HN 0.267 nan 8.270 nan 0.000 0.445 168 E N 0.665 120.793 120.200 -0.119 0.000 2.033 168 E HA -0.131 4.219 4.350 0.000 0.000 0.189 168 E C 1.959 178.533 176.600 -0.045 0.000 0.979 168 E CA 1.194 57.566 56.400 -0.046 0.000 0.802 168 E CB 0.048 29.728 29.700 -0.033 0.000 0.763 168 E HN 0.403 nan 8.360 nan 0.000 0.449 169 E N 0.961 121.117 120.200 -0.074 0.000 2.171 169 E HA -0.185 4.166 4.350 0.000 0.000 0.197 169 E C 1.977 178.554 176.600 -0.038 0.000 0.997 169 E CA 0.863 57.233 56.400 -0.051 0.000 0.810 169 E CB -0.146 29.518 29.700 -0.059 0.000 0.738 169 E HN 0.228 nan 8.360 nan 0.000 0.467 170 L N -1.442 119.724 121.223 -0.095 0.000 2.240 170 L HA 0.107 4.447 4.340 0.000 0.000 0.211 170 L C 1.256 178.247 176.870 0.200 0.000 1.106 170 L CA 0.626 55.450 54.840 -0.027 0.000 0.793 170 L CB -0.095 41.769 42.059 -0.325 0.000 0.927 170 L HN 0.405 nan 8.230 nan 0.000 0.446 171 G N -0.089 108.810 108.800 0.165 0.000 2.167 171 G HA2 -0.287 3.673 3.960 0.000 0.000 0.194 171 G HA3 -0.287 3.673 3.960 0.000 0.000 0.194 171 G C -0.111 175.028 174.900 0.399 0.000 1.027 171 G CA -0.565 44.689 45.100 0.256 0.000 0.717 171 G HN 0.139 nan 8.290 nan 0.000 0.501 172 F N 2.368 122.344 119.950 0.043 0.000 2.438 172 F HA 0.641 5.168 4.527 0.000 0.000 0.356 172 F C 0.740 176.564 175.800 0.040 0.000 1.099 172 F CA -0.967 57.007 58.000 -0.044 0.000 1.185 172 F CB 0.602 39.459 39.000 -0.238 0.000 1.115 172 F HN 0.012 nan 8.300 nan 0.000 0.526 173 R N 7.685 127.883 120.500 -0.503 0.000 2.235 173 R HA 0.211 4.551 4.340 0.000 0.000 0.338 173 R C -2.119 173.767 176.300 -0.690 0.000 1.087 173 R CA -2.289 53.584 56.100 -0.378 0.000 0.948 173 R CB 0.392 30.661 30.300 -0.051 0.000 1.099 173 R HN 0.442 nan 8.270 nan 0.000 0.483 174 P HA -0.099 nan 4.420 nan 0.000 0.225 174 P C 0.339 177.511 177.300 -0.213 0.000 1.148 174 P CA 0.903 63.880 63.100 -0.205 0.000 0.779 174 P CB 0.407 32.110 31.700 0.006 0.000 0.780 175 E N -1.326 118.692 120.200 -0.303 0.000 2.110 175 E HA -0.188 4.163 4.350 0.000 0.000 0.193 175 E C 1.054 177.406 176.600 -0.413 0.000 0.988 175 E CA 1.217 57.387 56.400 -0.382 0.000 0.804 175 E CB -0.760 28.609 29.700 -0.551 0.000 0.745 175 E HN 0.404 nan 8.360 nan 0.000 0.458 176 Y N 0.032 120.215 120.300 -0.196 0.000 2.482 176 Y HA 0.197 4.747 4.550 0.001 0.000 0.270 176 Y C 1.476 177.283 175.900 -0.154 0.000 1.152 176 Y CA 0.311 58.316 58.100 -0.159 0.000 1.292 176 Y CB 0.188 38.553 38.460 -0.158 0.000 1.070 176 Y HN -0.051 nan 8.280 nan 0.000 0.528 177 S N 0.388 116.048 115.700 -0.066 0.000 4.059 177 S HA -0.409 4.061 4.470 0.000 0.000 0.624 177 S C 1.678 176.309 174.600 0.051 0.000 2.019 177 S CA 1.646 59.859 58.200 0.022 0.000 4.197 177 S CB -1.470 61.728 63.200 -0.004 0.000 0.215 177 S HN 0.610 nan 8.310 nan 0.000 0.609 178 A N 0.647 123.392 122.820 -0.125 0.000 2.195 178 A HA 0.337 4.657 4.320 0.000 0.000 0.210 178 A C 2.231 179.634 177.584 -0.302 0.000 1.165 178 A CA 1.436 53.232 52.037 -0.402 0.000 0.806 178 A CB -0.708 17.598 19.000 -1.156 0.000 0.847 178 A HN 1.614 nan 8.150 nan 0.000 0.482 179 S N 0.783 116.416 115.700 -0.112 0.000 2.442 179 S HA -0.262 4.208 4.470 0.000 0.000 0.236 179 S C 1.760 176.366 174.600 0.010 0.000 1.007 179 S CA 1.311 59.502 58.200 -0.015 0.000 0.965 179 S CB -0.541 62.671 63.200 0.020 0.000 0.773 179 S HN 0.819 nan 8.310 nan 0.000 0.504 180 Q N 0.491 120.311 119.800 0.033 0.000 2.403 180 Q HA 0.253 4.594 4.340 0.000 0.000 0.203 180 Q C 0.292 176.412 176.000 0.201 0.000 0.932 180 Q CA 0.038 55.903 55.803 0.103 0.000 0.945 180 Q CB -0.308 28.516 28.738 0.143 0.000 1.045 180 Q HN 0.538 nan 8.270 nan 0.000 0.511 181 L N 3.109 124.405 121.223 0.120 0.000 2.352 181 L HA 0.326 4.667 4.340 0.000 0.000 0.272 181 L C -0.390 176.556 176.870 0.127 0.000 1.109 181 L CA -0.527 54.380 54.840 0.113 0.000 0.952 181 L CB 0.395 42.447 42.059 -0.011 0.000 1.314 181 L HN 0.027 nan 8.230 nan 0.000 0.427 182 K N 2.512 122.986 120.400 0.123 0.000 2.437 182 K HA 0.139 4.459 4.320 0.000 0.000 0.277 182 K C 1.086 177.753 176.600 0.111 0.000 1.073 182 K CA 0.762 57.109 56.287 0.100 0.000 1.105 182 K CB 0.286 32.827 32.500 0.068 0.000 0.881 182 K HN 0.858 nan 8.250 nan 0.000 0.475 183 G N 2.937 111.807 108.800 0.117 0.000 2.192 183 G HA2 -0.281 3.679 3.960 0.000 0.000 0.193 183 G HA3 -0.281 3.679 3.960 0.000 0.000 0.193 183 G C 0.496 175.448 174.900 0.086 0.000 0.999 183 G CA -0.053 45.098 45.100 0.085 0.000 0.659 183 G HN 0.650 nan 8.290 nan 0.000 0.503 184 F N 3.021 122.960 119.950 -0.018 0.000 2.065 184 F HA -0.159 4.368 4.527 0.000 0.000 0.298 184 F C 2.848 178.634 175.800 -0.023 0.000 1.112 184 F CA 3.033 61.015 58.000 -0.030 0.000 1.212 184 F CB -0.149 38.849 39.000 -0.003 0.000 0.975 184 F HN 0.410 nan 8.300 nan 0.000 0.476 185 S N 0.761 116.459 115.700 -0.003 0.000 2.420 185 S HA -0.235 4.235 4.470 0.000 0.000 0.237 185 S C 1.856 176.380 174.600 -0.126 0.000 1.023 185 S CA 1.607 59.749 58.200 -0.097 0.000 0.991 185 S CB -1.255 61.961 63.200 0.028 0.000 0.792 185 S HN 0.543 nan 8.310 nan 0.000 0.488 186 L N 0.455 121.624 121.223 -0.090 0.000 2.465 186 L HA 0.225 4.566 4.340 0.000 0.000 0.224 186 L C 0.849 177.669 176.870 -0.084 0.000 1.145 186 L CA 0.220 55.023 54.840 -0.062 0.000 0.834 186 L CB -0.655 41.387 42.059 -0.029 0.000 0.944 186 L HN 0.299 nan 8.230 nan 0.000 0.451 187 L N 0.233 121.338 121.223 -0.197 0.000 2.436 187 L HA 0.318 4.658 4.340 0.000 0.000 0.265 187 L C 0.933 177.759 176.870 -0.073 0.000 1.168 187 L CA -0.566 54.170 54.840 -0.173 0.000 0.815 187 L CB 0.668 42.526 42.059 -0.335 0.000 1.109 187 L HN 0.008 nan 8.230 nan 0.000 0.462 188 A N 1.331 124.207 122.820 0.094 0.000 2.555 188 A HA 0.114 4.434 4.320 0.000 0.000 0.233 188 A C 1.329 178.893 177.584 -0.032 0.000 1.060 188 A CA 0.281 52.344 52.037 0.043 0.000 0.759 188 A CB 0.031 19.080 19.000 0.082 0.000 0.995 188 A HN 0.916 nan 8.150 nan 0.000 0.506 189 T N 0.290 114.822 114.554 -0.037 0.000 2.746 189 T HA -0.184 4.167 4.350 0.000 0.000 0.267 189 T C 1.623 176.310 174.700 -0.021 0.000 1.039 189 T CA 1.451 63.523 62.100 -0.048 0.000 1.142 189 T CB -0.386 68.467 68.868 -0.025 0.000 0.866 189 T HN 0.810 nan 8.240 nan 0.000 0.444 190 E N 1.309 121.510 120.200 0.001 0.000 2.048 190 E HA -0.274 4.076 4.350 0.000 0.000 0.202 190 E C 1.848 178.465 176.600 0.030 0.000 1.021 190 E CA 1.877 58.288 56.400 0.017 0.000 0.825 190 E CB -0.196 29.516 29.700 0.019 0.000 0.756 190 E HN 0.460 nan 8.360 nan 0.000 0.454 191 D N 0.121 120.544 120.400 0.039 0.000 2.144 191 D HA -0.133 4.507 4.640 0.000 0.000 0.199 191 D C 1.895 178.209 176.300 0.024 0.000 0.984 191 D CA 0.821 54.855 54.000 0.057 0.000 0.834 191 D CB -0.140 40.732 40.800 0.119 0.000 0.955 191 D HN 0.207 nan 8.370 nan 0.000 0.465 192 K N 0.569 120.915 120.400 -0.090 0.000 2.147 192 K HA -0.162 4.158 4.320 0.000 0.000 0.205 192 K C 2.017 178.717 176.600 0.166 0.000 1.049 192 K CA 0.810 56.985 56.287 -0.186 0.000 0.936 192 K CB 0.020 32.228 32.500 -0.487 0.000 0.722 192 K HN 0.064 nan 8.250 nan 0.000 0.446 193 E N 0.795 121.052 120.200 0.094 0.000 2.016 193 E HA -0.076 4.275 4.350 0.000 0.000 0.190 193 E C 1.886 178.552 176.600 0.110 0.000 0.985 193 E CA 1.251 57.718 56.400 0.111 0.000 0.802 193 E CB -0.188 29.550 29.700 0.064 0.000 0.762 193 E HN 0.251 nan 8.360 nan 0.000 0.448 194 A N 1.009 123.881 122.820 0.086 0.000 1.903 194 A HA -0.243 4.077 4.320 0.000 0.000 0.219 194 A C 2.316 179.951 177.584 0.084 0.000 1.191 194 A CA 1.646 53.726 52.037 0.073 0.000 0.638 194 A CB -0.987 18.052 19.000 0.064 0.000 0.823 194 A HN 0.377 nan 8.150 nan 0.000 0.451 195 L N -1.032 120.267 121.223 0.126 0.000 2.012 195 L HA -0.216 4.124 4.340 0.000 0.000 0.210 195 L C 2.685 179.606 176.870 0.085 0.000 1.073 195 L CA 2.284 57.199 54.840 0.124 0.000 0.748 195 L CB -0.379 41.835 42.059 0.257 0.000 0.891 195 L HN 0.501 nan 8.230 nan 0.000 0.431 196 K N -0.438 120.045 120.400 0.138 0.000 2.147 196 K HA -0.183 4.138 4.320 0.000 0.000 0.205 196 K C 2.122 178.752 176.600 0.049 0.000 1.049 196 K CA 0.958 57.289 56.287 0.072 0.000 0.936 196 K CB 0.205 32.786 32.500 0.134 0.000 0.722 196 K HN 0.153 nan 8.250 nan 0.000 0.446 197 K N 0.979 121.413 120.400 0.056 0.000 1.991 197 K HA -0.227 4.094 4.320 0.000 0.000 0.212 197 K C 2.139 178.754 176.600 0.025 0.000 1.049 197 K CA 2.077 58.387 56.287 0.039 0.000 0.932 197 K CB -0.586 31.937 32.500 0.038 0.000 0.717 197 K HN 0.493 nan 8.250 nan 0.000 0.441 198 Q N 1.118 120.929 119.800 0.018 0.000 2.135 198 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 198 Q C 0.718 176.711 176.000 -0.012 0.000 0.981 198 Q CA 0.645 56.450 55.803 0.002 0.000 0.856 198 Q CB -0.702 28.035 28.738 -0.002 0.000 0.902 198 Q HN 0.223 nan 8.270 nan 0.000 0.425 199 L N 3.364 124.575 121.223 -0.019 0.000 2.584 199 L HA 0.138 4.478 4.340 0.000 0.000 0.272 199 L C -2.018 174.894 176.870 0.070 0.000 1.195 199 L CA -1.678 53.159 54.840 -0.004 0.000 0.920 199 L CB -0.586 41.493 42.059 0.032 0.000 1.173 199 L HN -0.073 nan 8.230 nan 0.000 0.489 200 P HA -0.020 nan 4.420 nan 0.000 0.264 200 P C 0.243 177.599 177.300 0.093 0.000 1.179 200 P CA 0.176 63.330 63.100 0.089 0.000 0.763 200 P CB 0.590 32.356 31.700 0.110 0.000 0.806 201 G N 0.000 108.826 108.800 0.043 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.111 45.100 0.018 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925