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 3nit_1_A DATA FIRST_RESID 105 DATA SEQUENCE GSIDESRIGD VHKHTGRNCG RKFKIGEPLY RCHECGCDDT CVLCIHCFNP DATA SEQUENCE KDHVNHHVCT DICTEFTSGI CDCGDEEAWN SPLHCKAEE 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 105 G C 0.000 174.898 174.900 -0.004 0.000 0.946 105 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 106 S N -0.514 115.183 115.700 -0.004 0.000 2.736 106 S HA 0.676 5.168 4.470 0.037 0.000 0.285 106 S C -0.761 173.837 174.600 -0.004 0.000 1.163 106 S CA -0.580 57.618 58.200 -0.004 0.000 1.025 106 S CB 0.412 63.610 63.200 -0.003 0.000 1.030 106 S HN 0.714 nan 8.310 nan 0.000 0.486 107 I N 2.840 123.407 120.570 -0.004 0.000 2.607 107 I HA 0.538 4.730 4.170 0.037 0.000 0.305 107 I C -0.036 176.078 176.117 -0.004 0.000 0.995 107 I CA -0.641 60.657 61.300 -0.005 0.000 1.148 107 I CB 1.258 39.254 38.000 -0.007 0.000 1.323 107 I HN 0.447 nan 8.210 nan 0.000 0.461 108 D N 3.369 123.767 120.400 -0.003 0.000 2.329 108 D HA 0.187 4.849 4.640 0.037 0.000 0.232 108 D C 0.443 176.741 176.300 -0.004 0.000 1.088 108 D CA -0.142 53.856 54.000 -0.002 0.000 0.835 108 D CB 1.335 42.135 40.800 0.000 0.000 1.078 108 D HN 0.633 nan 8.370 nan 0.000 0.495 109 E N 1.159 121.356 120.200 -0.005 0.000 2.274 109 E HA -0.120 4.252 4.350 0.037 0.000 0.194 109 E C 1.600 178.196 176.600 -0.007 0.000 0.996 109 E CA 0.344 56.739 56.400 -0.007 0.000 0.840 109 E CB 0.303 29.999 29.700 -0.007 0.000 0.772 109 E HN 0.263 nan 8.360 nan 0.000 0.491 110 S N 0.250 115.948 115.700 -0.002 0.000 2.428 110 S HA -0.041 4.451 4.470 0.037 0.000 0.230 110 S C 0.856 175.459 174.600 0.004 0.000 1.014 110 S CA 0.252 58.453 58.200 0.002 0.000 0.957 110 S CB 0.063 63.266 63.200 0.005 0.000 0.784 110 S HN 0.080 nan 8.310 nan 0.000 0.499 111 R N 0.480 120.981 120.500 0.003 0.000 2.734 111 R HA 0.170 4.532 4.340 0.037 0.000 0.266 111 R C 1.406 177.705 176.300 -0.000 0.000 1.044 111 R CA 0.135 56.239 56.100 0.006 0.000 1.128 111 R CB 0.201 30.504 30.300 0.005 0.000 1.010 111 R HN 0.360 nan 8.270 nan 0.000 0.461 112 I N 1.442 122.018 120.570 0.011 0.000 2.423 112 I HA -0.244 3.948 4.170 0.037 0.000 0.254 112 I C 1.811 177.907 176.117 -0.036 0.000 1.151 112 I CA 1.433 62.733 61.300 -0.002 0.000 1.421 112 I CB -0.723 37.309 38.000 0.054 0.000 1.079 112 I HN 1.056 nan 8.210 nan 0.000 0.431 113 G N 1.559 110.350 108.800 -0.015 0.000 2.601 113 G HA2 -0.326 3.656 3.960 0.037 0.000 0.306 113 G HA3 -0.326 3.656 3.960 0.037 0.000 0.306 113 G C 0.347 175.231 174.900 -0.026 0.000 1.172 113 G CA 0.578 45.664 45.100 -0.024 0.000 0.966 113 G HN 0.407 nan 8.290 nan 0.000 0.542 114 D N 0.823 121.192 120.400 -0.051 0.000 2.636 114 D HA 0.239 4.901 4.640 0.037 0.000 0.270 114 D C 2.153 178.402 176.300 -0.085 0.000 1.430 114 D CA 0.712 54.686 54.000 -0.043 0.000 0.796 114 D CB 0.530 41.313 40.800 -0.027 0.000 1.117 114 D HN 0.747 nan 8.370 nan 0.000 0.480 115 V N -1.636 118.166 119.914 -0.188 0.000 2.867 115 V HA -0.158 3.984 4.120 0.037 0.000 0.260 115 V C 1.302 177.178 176.094 -0.364 0.000 1.099 115 V CA 1.481 63.596 62.300 -0.308 0.000 1.122 115 V CB -0.955 30.604 31.823 -0.439 0.000 0.708 115 V HN 0.186 nan 8.190 nan 0.000 0.490 116 H N -0.955 118.081 119.070 -0.056 0.000 2.740 116 H HA 0.368 4.931 4.556 0.013 0.000 0.265 116 H C 0.821 176.204 175.328 0.091 0.000 0.978 116 H CA -0.466 55.564 56.048 -0.029 0.000 1.198 116 H CB 0.365 30.051 29.762 -0.127 0.000 1.467 116 H HN 0.344 nan 8.280 nan 0.000 0.511 117 K N 1.539 122.020 120.400 0.135 0.000 2.436 117 K HA -0.005 4.337 4.320 0.037 0.000 0.275 117 K C -0.248 176.435 176.600 0.138 0.000 0.999 117 K CA 0.409 56.749 56.287 0.088 0.000 0.980 117 K CB 0.250 32.758 32.500 0.014 0.000 0.919 117 K HN 0.579 nan 8.250 nan 0.000 0.484 118 H N -1.738 117.351 119.070 0.032 0.000 2.924 118 H HA 0.161 4.726 4.556 0.015 0.000 0.229 118 H C -0.961 174.380 175.328 0.022 0.000 1.345 118 H CA -0.722 55.343 56.048 0.028 0.000 1.044 118 H CB -0.312 29.474 29.762 0.040 0.000 2.221 118 H HN 0.267 nan 8.280 nan 0.000 0.574 119 T N 0.970 115.453 114.554 -0.118 0.000 2.822 119 T HA 0.307 4.679 4.350 0.037 0.000 0.288 119 T C 1.602 176.284 174.700 -0.030 0.000 0.991 119 T CA 1.277 63.310 62.100 -0.112 0.000 1.176 119 T CB 0.547 69.370 68.868 -0.075 0.000 0.951 119 T HN 1.046 nan 8.240 nan 0.000 0.526 120 G N 3.350 112.137 108.800 -0.021 0.000 2.241 120 G HA2 -0.263 3.719 3.960 0.037 0.000 0.244 120 G HA3 -0.263 3.719 3.960 0.037 0.000 0.244 120 G C 0.151 175.085 174.900 0.057 0.000 0.998 120 G CA 0.228 45.338 45.100 0.016 0.000 0.621 120 G HN 0.994 nan 8.290 nan 0.000 0.519 121 R N 0.127 120.691 120.500 0.106 0.000 2.912 121 R HA 0.648 5.010 4.340 0.037 0.000 0.262 121 R C 0.183 176.636 176.300 0.254 0.000 1.057 121 R CA -0.453 55.731 56.100 0.140 0.000 0.981 121 R CB 0.477 30.842 30.300 0.110 0.000 1.201 121 R HN 0.441 nan 8.270 nan 0.000 0.484 122 N N -0.683 118.113 118.700 0.161 0.000 2.444 122 N HA 0.013 4.775 4.740 0.037 0.000 0.255 122 N C 0.470 175.928 175.510 -0.086 0.000 1.255 122 N CA -0.689 52.430 53.050 0.116 0.000 0.933 122 N CB 1.347 39.879 38.487 0.074 0.000 1.143 122 N HN 0.661 nan 8.380 nan 0.000 0.453 123 C N 1.317 120.377 119.300 -0.400 0.000 2.508 123 C HA 0.250 4.732 4.460 0.037 0.000 0.280 123 C C 2.004 176.856 174.990 -0.231 0.000 1.262 123 C CA 1.381 60.020 59.018 -0.631 0.000 1.706 123 C CB -2.075 25.289 27.740 -0.628 0.000 2.078 123 C HN 1.065 nan 8.230 nan 0.000 0.480 124 G N 1.121 109.842 108.800 -0.131 0.000 2.187 124 G HA2 -0.319 3.663 3.960 0.037 0.000 0.261 124 G HA3 -0.319 3.663 3.960 0.037 0.000 0.261 124 G C 0.345 175.180 174.900 -0.108 0.000 1.000 124 G CA 0.723 45.777 45.100 -0.076 0.000 0.718 124 G HN 1.003 nan 8.290 nan 0.000 0.519 125 R N 0.505 120.904 120.500 -0.169 0.000 2.489 125 R HA 0.323 4.685 4.340 0.037 0.000 0.287 125 R C 0.526 176.626 176.300 -0.334 0.000 1.053 125 R CA -0.107 55.869 56.100 -0.207 0.000 1.036 125 R CB 0.346 30.524 30.300 -0.203 0.000 0.966 125 R HN 0.239 nan 8.270 nan 0.000 0.432 126 K N 4.969 125.244 120.400 -0.209 0.000 2.297 126 K HA 0.091 4.433 4.320 0.037 0.000 0.286 126 K C -1.003 175.493 176.600 -0.174 0.000 1.053 126 K CA -0.382 55.815 56.287 -0.149 0.000 0.940 126 K CB 0.456 32.935 32.500 -0.036 0.000 1.019 126 K HN 0.372 nan 8.250 nan 0.000 0.475 127 F N 3.573 123.537 119.950 0.023 0.000 2.504 127 F HA 0.143 4.710 4.527 0.066 0.000 0.369 127 F C 0.572 176.375 175.800 0.005 0.000 1.082 127 F CA -0.012 57.996 58.000 0.013 0.000 1.216 127 F CB 0.657 39.659 39.000 0.003 0.000 1.108 127 F HN 0.307 nan 8.300 nan 0.000 0.554 128 K N 3.234 123.734 120.400 0.167 0.000 2.138 128 K HA 0.429 4.771 4.320 0.037 0.000 0.263 128 K C -0.554 176.094 176.600 0.081 0.000 0.965 128 K CA -0.956 55.387 56.287 0.094 0.000 0.868 128 K CB 1.296 33.831 32.500 0.058 0.000 1.083 128 K HN 0.529 nan 8.250 nan 0.000 0.443 129 I N 1.767 122.359 120.570 0.036 0.000 2.996 129 I HA 0.006 4.198 4.170 0.037 0.000 0.310 129 I C 1.023 177.146 176.117 0.009 0.000 1.225 129 I CA 2.076 63.380 61.300 0.007 0.000 1.442 129 I CB -0.335 37.649 38.000 -0.025 0.000 1.334 129 I HN 0.855 nan 8.210 nan 0.000 0.550 130 G N 4.277 113.075 108.800 -0.003 0.000 2.279 130 G HA2 -0.234 3.748 3.960 0.037 0.000 0.223 130 G HA3 -0.234 3.748 3.960 0.037 0.000 0.223 130 G C 0.262 175.156 174.900 -0.010 0.000 1.015 130 G CA 0.145 45.240 45.100 -0.009 0.000 0.621 130 G HN 0.757 nan 8.290 nan 0.000 0.506 131 E N 2.802 123.014 120.200 0.021 0.000 2.383 131 E HA 0.368 4.740 4.350 0.037 0.000 0.264 131 E C -2.142 174.439 176.600 -0.033 0.000 1.050 131 E CA -1.263 55.160 56.400 0.038 0.000 0.896 131 E CB 1.008 30.792 29.700 0.140 0.000 0.982 131 E HN 0.253 nan 8.360 nan 0.000 0.424 132 P HA 0.091 nan 4.420 nan 0.000 0.276 132 P C -1.017 176.078 177.300 -0.342 0.000 1.230 132 P CA -0.059 62.867 63.100 -0.290 0.000 0.776 132 P CB 0.601 32.080 31.700 -0.369 0.000 0.888 133 L N 4.519 125.416 121.223 -0.544 0.000 2.322 133 L HA 0.411 4.773 4.340 0.037 0.000 0.281 133 L C -0.158 176.367 176.870 -0.575 0.000 1.014 133 L CA -0.575 53.926 54.840 -0.565 0.000 0.815 133 L CB 0.879 42.528 42.059 -0.683 0.000 1.247 133 L HN 0.300 nan 8.230 nan 0.000 0.421 134 Y N 2.650 122.825 120.300 -0.208 0.000 2.360 134 Y HA 0.702 5.271 4.550 0.032 0.000 0.337 134 Y C 0.096 175.928 175.900 -0.114 0.000 1.039 134 Y CA -0.655 57.255 58.100 -0.316 0.000 1.109 134 Y CB 1.598 39.627 38.460 -0.719 0.000 1.201 134 Y HN 0.402 nan 8.280 nan 0.000 0.458 135 R N 1.573 122.102 120.500 0.048 0.000 2.686 135 R HA 0.641 5.003 4.340 0.037 0.000 0.283 135 R C -1.712 174.674 176.300 0.142 0.000 0.978 135 R CA -0.758 55.426 56.100 0.139 0.000 0.897 135 R CB 2.201 32.545 30.300 0.074 0.000 1.192 135 R HN 0.767 nan 8.270 nan 0.000 0.457 136 C N 2.455 121.890 119.300 0.225 0.000 2.369 136 C HA 0.288 4.770 4.460 0.037 0.000 0.322 136 C C 1.582 176.710 174.990 0.229 0.000 1.258 136 C CA -0.445 58.703 59.018 0.216 0.000 1.487 136 C CB 0.225 28.068 27.740 0.172 0.000 2.165 136 C HN 1.092 nan 8.230 nan 0.000 0.483 137 H N 2.327 121.481 119.070 0.140 0.000 2.387 137 H HA -0.071 4.507 4.556 0.037 0.000 0.299 137 H C 1.582 176.948 175.328 0.063 0.000 1.090 137 H CA 2.761 58.863 56.048 0.089 0.000 1.332 137 H CB 0.482 30.284 29.762 0.066 0.000 1.386 137 H HN 0.824 nan 8.280 nan 0.000 0.516 138 E N -0.748 119.483 120.200 0.052 0.000 2.072 138 E HA -0.057 4.315 4.350 0.037 0.000 0.190 138 E C 2.380 178.931 176.600 -0.081 0.000 0.982 138 E CA 1.317 57.661 56.400 -0.092 0.000 0.803 138 E CB -0.220 29.320 29.700 -0.267 0.000 0.755 138 E HN 0.490 nan 8.360 nan 0.000 0.453 139 C N 0.144 119.460 119.300 0.026 0.000 2.485 139 C HA 0.274 4.756 4.460 0.037 0.000 0.278 139 C C 1.531 176.773 174.990 0.420 0.000 1.356 139 C CA 0.042 59.204 59.018 0.239 0.000 1.747 139 C CB -0.927 27.030 27.740 0.362 0.000 2.001 139 C HN 0.345 nan 8.230 nan 0.000 0.501 140 G N -0.669 108.331 108.800 0.333 0.000 2.415 140 G HA2 0.357 4.339 3.960 0.037 0.000 0.269 140 G HA3 0.357 4.339 3.960 0.037 0.000 0.269 140 G C 0.695 175.535 174.900 -0.100 0.000 1.209 140 G CA -0.238 44.889 45.100 0.043 0.000 0.835 140 G HN 0.433 nan 8.290 nan 0.000 0.534 141 C N 1.112 120.285 119.300 -0.212 0.000 2.496 141 C HA 0.066 4.548 4.460 0.037 0.000 0.281 141 C C 1.238 176.147 174.990 -0.135 0.000 1.250 141 C CA 1.241 60.167 59.018 -0.154 0.000 1.717 141 C CB -0.788 26.850 27.740 -0.171 0.000 2.082 141 C HN 0.867 nan 8.230 nan 0.000 0.472 142 D N -0.036 120.273 120.400 -0.151 0.000 2.467 142 D HA 0.287 4.949 4.640 0.037 0.000 0.245 142 D C -0.176 176.064 176.300 -0.100 0.000 1.038 142 D CA -0.462 53.474 54.000 -0.108 0.000 1.038 142 D CB -0.017 40.728 40.800 -0.091 0.000 1.278 142 D HN 0.278 nan 8.370 nan 0.000 0.564 143 D N -1.795 118.567 120.400 -0.064 0.000 2.368 143 D HA -0.087 4.575 4.640 0.037 0.000 0.250 143 D C 1.028 177.297 176.300 -0.051 0.000 1.142 143 D CA 0.573 54.548 54.000 -0.042 0.000 0.925 143 D CB -0.791 39.996 40.800 -0.022 0.000 0.896 143 D HN 0.420 nan 8.370 nan 0.000 0.525 144 T N -3.643 110.865 114.554 -0.076 0.000 3.044 144 T HA 0.179 4.550 4.350 0.037 0.000 0.260 144 T C 0.486 175.132 174.700 -0.090 0.000 1.019 144 T CA -0.517 61.542 62.100 -0.069 0.000 0.921 144 T CB -0.830 68.002 68.868 -0.059 0.000 1.053 144 T HN 0.134 nan 8.240 nan 0.000 0.533 145 C N 3.729 122.929 119.300 -0.166 0.000 2.464 145 C HA 0.758 5.240 4.460 0.037 0.000 0.370 145 C C 0.575 175.555 174.990 -0.017 0.000 1.267 145 C CA -1.264 57.564 59.018 -0.317 0.000 1.781 145 C CB -1.042 26.211 27.740 -0.812 0.000 2.431 145 C HN 0.576 nan 8.230 nan 0.000 0.556 146 V N 2.780 122.818 119.914 0.206 0.000 3.001 146 V HA 0.822 4.964 4.120 0.037 0.000 0.314 146 V C -0.832 175.613 176.094 0.585 0.000 1.099 146 V CA -0.846 61.671 62.300 0.362 0.000 0.989 146 V CB 1.770 33.696 31.823 0.171 0.000 1.040 146 V HN 0.695 nan 8.190 nan 0.000 0.434 147 L N 2.752 124.286 121.223 0.518 0.000 2.381 147 L HA 0.713 5.075 4.340 0.037 0.000 0.268 147 L C 0.264 177.483 176.870 0.583 0.000 0.997 147 L CA -0.559 54.584 54.840 0.504 0.000 0.818 147 L CB 2.022 44.324 42.059 0.406 0.000 1.310 147 L HN 1.136 nan 8.230 nan 0.000 0.416 148 C N 0.444 120.034 119.300 0.483 0.000 2.500 148 C HA 0.363 4.845 4.460 0.037 0.000 0.367 148 C C 1.862 177.053 174.990 0.336 0.000 1.283 148 C CA -0.598 58.676 59.018 0.428 0.000 2.456 148 C CB 0.606 28.371 27.740 0.042 0.000 2.457 148 C HN 0.926 nan 8.230 nan 0.000 0.632 149 I N 0.886 121.587 120.570 0.219 0.000 2.264 149 I HA -0.191 4.001 4.170 0.037 0.000 0.248 149 I C 2.413 178.491 176.117 -0.066 0.000 1.111 149 I CA 1.914 63.281 61.300 0.112 0.000 1.382 149 I CB -0.577 37.385 38.000 -0.063 0.000 1.060 149 I HN 0.750 nan 8.210 nan 0.000 0.418 150 H N -1.173 117.913 119.070 0.026 0.000 2.502 150 H HA 0.049 4.629 4.556 0.041 0.000 0.283 150 H C 2.232 177.577 175.328 0.028 0.000 1.015 150 H CA 1.368 57.377 56.048 -0.065 0.000 1.298 150 H CB -0.266 29.292 29.762 -0.340 0.000 1.411 150 H HN 0.425 nan 8.280 nan 0.000 0.556 151 C N -0.006 119.401 119.300 0.179 0.000 2.487 151 C HA 0.096 4.578 4.460 0.037 0.000 0.311 151 C C 1.315 176.375 174.990 0.117 0.000 1.367 151 C CA -0.711 58.411 59.018 0.173 0.000 1.865 151 C CB -0.740 27.123 27.740 0.205 0.000 2.277 151 C HN 0.329 nan 8.230 nan 0.000 0.521 152 F N 3.664 123.591 119.950 -0.038 0.000 2.593 152 F HA 0.151 4.697 4.527 0.031 0.000 0.393 152 F C 0.206 175.925 175.800 -0.134 0.000 1.037 152 F CA 0.436 58.341 58.000 -0.159 0.000 1.195 152 F CB 0.025 38.719 39.000 -0.511 0.000 1.034 152 F HN 0.214 nan 8.300 nan 0.000 0.552 153 N N 8.458 126.734 118.700 -0.705 0.000 2.518 153 N HA 0.351 5.113 4.740 0.037 0.000 0.254 153 N C -2.171 172.900 175.510 -0.732 0.000 0.979 153 N CA -2.425 50.292 53.050 -0.556 0.000 0.930 153 N CB 1.781 40.103 38.487 -0.276 0.000 1.152 153 N HN 0.205 nan 8.380 nan 0.000 0.505 154 P HA -0.113 nan 4.420 nan 0.000 0.218 154 P C 0.840 177.985 177.300 -0.258 0.000 1.148 154 P CA 1.384 64.237 63.100 -0.412 0.000 0.822 154 P CB 0.491 32.087 31.700 -0.173 0.000 0.784 155 K N -0.424 119.816 120.400 -0.266 0.000 2.074 155 K HA -0.179 4.163 4.320 0.037 0.000 0.209 155 K C 1.555 177.963 176.600 -0.320 0.000 1.048 155 K CA 1.606 57.742 56.287 -0.252 0.000 0.926 155 K CB -0.583 31.770 32.500 -0.246 0.000 0.713 155 K HN 0.156 nan 8.250 nan 0.000 0.444 156 D N -0.345 119.795 120.400 -0.433 0.000 2.350 156 D HA -0.098 4.564 4.640 0.037 0.000 0.216 156 D C 0.834 176.712 176.300 -0.703 0.000 0.968 156 D CA 1.067 54.705 54.000 -0.602 0.000 0.894 156 D CB 0.109 40.435 40.800 -0.790 0.000 0.909 156 D HN 0.408 nan 8.370 nan 0.000 0.520 157 H N -0.962 118.031 119.070 -0.129 0.000 2.767 157 H HA 0.178 4.754 4.556 0.034 0.000 0.260 157 H C 0.115 175.300 175.328 -0.240 0.000 1.172 157 H CA -0.207 55.835 56.048 -0.010 0.000 1.048 157 H CB 0.630 30.520 29.762 0.213 0.000 1.697 157 H HN -0.135 nan 8.280 nan 0.000 0.606 158 V N 2.992 122.760 119.914 -0.244 0.000 2.584 158 V HA -0.136 4.005 4.120 0.037 0.000 0.303 158 V C 1.483 177.391 176.094 -0.311 0.000 1.035 158 V CA 0.768 62.942 62.300 -0.210 0.000 1.172 158 V CB 0.145 31.858 31.823 -0.184 0.000 0.896 158 V HN 0.714 nan 8.190 nan 0.000 0.486 159 N N 1.488 120.089 118.700 -0.165 0.000 2.965 159 N HA -0.179 4.583 4.740 0.037 0.000 0.232 159 N C 0.242 175.732 175.510 -0.033 0.000 0.913 159 N CA 1.324 54.303 53.050 -0.118 0.000 0.981 159 N CB -1.009 37.415 38.487 -0.104 0.000 1.077 159 N HN 0.953 nan 8.380 nan 0.000 0.589 160 H N -0.762 118.334 119.070 0.044 0.000 2.488 160 H HA 0.267 4.844 4.556 0.035 0.000 0.347 160 H C -0.087 175.255 175.328 0.023 0.000 1.174 160 H CA -0.536 55.583 56.048 0.119 0.000 1.307 160 H CB 0.554 30.468 29.762 0.252 0.000 1.517 160 H HN 0.147 nan 8.280 nan 0.000 0.554 161 H N 0.883 120.125 119.070 0.287 0.000 3.008 161 H HA 0.164 4.742 4.556 0.036 0.000 0.268 161 H C -0.610 174.827 175.328 0.182 0.000 1.323 161 H CA -0.318 55.836 56.048 0.177 0.000 1.401 161 H CB -0.199 29.620 29.762 0.096 0.000 1.556 161 H HN 0.151 nan 8.280 nan 0.000 0.502 162 V N 2.791 122.842 119.914 0.229 0.000 2.498 162 V HA 0.063 4.205 4.120 0.037 0.000 0.279 162 V C 0.274 176.433 176.094 0.107 0.000 1.048 162 V CA -0.541 61.862 62.300 0.172 0.000 0.967 162 V CB 1.289 33.227 31.823 0.191 0.000 0.988 162 V HN 0.805 nan 8.190 nan 0.000 0.473 163 C N 5.125 124.463 119.300 0.063 0.000 2.319 163 C HA 0.679 5.161 4.460 0.037 0.000 0.323 163 C C 0.483 175.419 174.990 -0.089 0.000 1.277 163 C CA -0.190 58.831 59.018 0.005 0.000 1.517 163 C CB 0.209 27.961 27.740 0.019 0.000 2.206 163 C HN 0.973 nan 8.230 nan 0.000 0.486 164 T N 5.601 120.069 114.554 -0.143 0.000 2.867 164 T HA 0.515 4.887 4.350 0.037 0.000 0.282 164 T C -0.826 173.714 174.700 -0.268 0.000 1.000 164 T CA -0.144 61.763 62.100 -0.322 0.000 1.042 164 T CB 0.884 69.549 68.868 -0.339 0.000 0.973 164 T HN 0.711 nan 8.240 nan 0.000 0.465 165 D N 1.520 121.716 120.400 -0.339 0.000 2.671 165 D HA 0.377 5.039 4.640 0.037 0.000 0.232 165 D C -0.667 175.476 176.300 -0.261 0.000 1.114 165 D CA -0.551 53.301 54.000 -0.248 0.000 0.858 165 D CB 2.519 43.191 40.800 -0.213 0.000 1.544 165 D HN 0.294 nan 8.370 nan 0.000 0.471 166 I N 1.457 121.922 120.570 -0.176 0.000 2.416 166 I HA 0.049 4.240 4.170 0.037 0.000 0.288 166 I C 0.296 176.339 176.117 -0.124 0.000 1.051 166 I CA -0.266 60.950 61.300 -0.140 0.000 1.375 166 I CB 0.506 38.453 38.000 -0.088 0.000 1.407 166 I HN 0.394 nan 8.210 nan 0.000 0.516 167 C N 7.659 126.884 119.300 -0.125 0.000 2.648 167 C HA 0.488 4.970 4.460 0.037 0.000 0.419 167 C C 1.005 175.971 174.990 -0.040 0.000 1.352 167 C CA 0.239 59.201 59.018 -0.095 0.000 1.816 167 C CB -1.384 26.329 27.740 -0.045 0.000 2.598 167 C HN 0.941 nan 8.230 nan 0.000 0.598 168 T N 1.747 116.289 114.554 -0.020 0.000 2.844 168 T HA 0.413 4.785 4.350 0.037 0.000 0.274 168 T C 0.918 175.580 174.700 -0.064 0.000 0.991 168 T CA 0.065 62.157 62.100 -0.014 0.000 0.983 168 T CB 0.945 69.853 68.868 0.068 0.000 1.310 168 T HN 0.765 nan 8.240 nan 0.000 0.596 169 E N -0.171 119.910 120.200 -0.197 0.000 2.274 169 E HA -0.001 4.371 4.350 0.037 0.000 0.194 169 E C 0.882 177.272 176.600 -0.349 0.000 0.996 169 E CA 0.786 56.989 56.400 -0.328 0.000 0.840 169 E CB -0.529 28.872 29.700 -0.499 0.000 0.772 169 E HN 0.594 nan 8.360 nan 0.000 0.491 170 F N 1.688 121.631 119.950 -0.010 0.000 2.797 170 F HA 0.172 4.721 4.527 0.036 0.000 0.302 170 F C 0.506 176.297 175.800 -0.014 0.000 1.130 170 F CA 0.145 58.137 58.000 -0.012 0.000 1.387 170 F CB 0.260 39.249 39.000 -0.018 0.000 1.107 170 F HN -0.214 nan 8.300 nan 0.000 0.577 171 T N 0.454 115.073 114.554 0.107 0.000 2.739 171 T HA 0.113 4.485 4.350 0.037 0.000 0.298 171 T C 0.321 175.060 174.700 0.065 0.000 0.929 171 T CA -0.128 62.007 62.100 0.058 0.000 1.014 171 T CB 0.555 69.422 68.868 -0.002 0.000 0.914 171 T HN 0.023 nan 8.240 nan 0.000 0.509 172 S N 3.535 119.277 115.700 0.070 0.000 2.415 172 S HA 0.635 5.127 4.470 0.037 0.000 0.313 172 S C 0.208 174.870 174.600 0.104 0.000 1.067 172 S CA -0.658 57.590 58.200 0.080 0.000 1.099 172 S CB -0.274 62.964 63.200 0.063 0.000 0.991 172 S HN 0.883 nan 8.310 nan 0.000 0.491 173 G N 3.707 112.617 108.800 0.184 0.000 2.719 173 G HA2 0.642 4.624 3.960 0.037 0.000 0.298 173 G HA3 0.642 4.624 3.960 0.037 0.000 0.298 173 G C -1.185 173.935 174.900 0.366 0.000 1.411 173 G CA -0.840 44.441 45.100 0.302 0.000 0.991 173 G HN 0.831 nan 8.290 nan 0.000 0.509 174 I N -0.932 119.795 120.570 0.262 0.000 2.689 174 I HA 0.686 4.878 4.170 0.037 0.000 0.299 174 I C 0.208 176.424 176.117 0.166 0.000 1.059 174 I CA -1.278 60.077 61.300 0.092 0.000 1.055 174 I CB 1.634 39.648 38.000 0.023 0.000 1.243 174 I HN 0.513 nan 8.210 nan 0.000 0.425 175 C N 3.883 123.162 119.300 -0.034 0.000 2.642 175 C HA 0.170 4.652 4.460 0.037 0.000 0.420 175 C C 1.187 176.274 174.990 0.161 0.000 1.349 175 C CA 0.200 59.284 59.018 0.110 0.000 1.821 175 C CB -0.692 27.012 27.740 -0.060 0.000 2.637 175 C HN 0.899 nan 8.230 nan 0.000 0.605 176 D N 2.785 123.374 120.400 0.314 0.000 2.340 176 D HA 0.058 4.720 4.640 0.037 0.000 0.217 176 D C 0.717 177.345 176.300 0.545 0.000 1.081 176 D CA 0.178 54.389 54.000 0.352 0.000 0.842 176 D CB 0.050 41.026 40.800 0.295 0.000 0.934 176 D HN 0.722 nan 8.370 nan 0.000 0.511 177 C N 0.779 120.317 119.300 0.396 0.000 2.592 177 C HA 0.324 4.806 4.460 0.037 0.000 0.408 177 C C 1.886 177.078 174.990 0.337 0.000 1.436 177 C CA 1.332 60.538 59.018 0.314 0.000 1.595 177 C CB -1.397 26.481 27.740 0.230 0.000 2.487 177 C HN 0.714 nan 8.230 nan 0.000 0.610 178 G N 4.799 113.798 108.800 0.332 0.000 2.175 178 G HA2 -0.208 3.774 3.960 0.037 0.000 0.244 178 G HA3 -0.208 3.774 3.960 0.037 0.000 0.244 178 G C -0.237 174.808 174.900 0.242 0.000 0.982 178 G CA 0.431 45.703 45.100 0.287 0.000 0.641 178 G HN 0.921 nan 8.290 nan 0.000 0.527 179 D N 0.899 121.473 120.400 0.289 0.000 2.428 179 D HA 0.462 5.124 4.640 0.037 0.000 0.221 179 D C 1.431 177.868 176.300 0.227 0.000 1.123 179 D CA -0.389 53.731 54.000 0.200 0.000 0.869 179 D CB 0.311 41.189 40.800 0.130 0.000 1.032 179 D HN 0.377 nan 8.370 nan 0.000 0.506 180 E N 2.506 122.809 120.200 0.171 0.000 2.478 180 E HA -0.116 4.256 4.350 0.037 0.000 0.198 180 E C 0.900 177.560 176.600 0.101 0.000 1.046 180 E CA 0.398 56.901 56.400 0.172 0.000 0.870 180 E CB 0.259 30.028 29.700 0.114 0.000 0.818 180 E HN 0.725 nan 8.360 nan 0.000 0.527 181 E N 0.099 120.321 120.200 0.037 0.000 2.489 181 E HA 0.113 4.485 4.350 0.037 0.000 0.193 181 E C 1.438 177.971 176.600 -0.111 0.000 1.057 181 E CA 0.306 56.695 56.400 -0.020 0.000 0.866 181 E CB 0.341 30.029 29.700 -0.019 0.000 0.916 181 E HN 0.086 nan 8.360 nan 0.000 0.500 182 A N 0.496 123.185 122.820 -0.219 0.000 2.252 182 A HA 0.205 4.547 4.320 0.037 0.000 0.213 182 A C -0.300 176.780 177.584 -0.840 0.000 1.188 182 A CA -0.334 51.349 52.037 -0.590 0.000 0.863 182 A CB -0.126 18.398 19.000 -0.793 0.000 0.893 182 A HN 0.291 nan 8.150 nan 0.000 0.495 183 W N -0.568 120.754 121.300 0.037 0.000 2.739 183 W HA 0.450 5.126 4.660 0.026 0.000 0.331 183 W C 0.315 176.848 176.519 0.024 0.000 1.049 183 W CA -0.995 56.375 57.345 0.042 0.000 1.234 183 W CB 1.076 30.575 29.460 0.065 0.000 1.404 183 W HN -0.029 nan 8.180 nan 0.000 0.477 184 N N 0.761 119.617 118.700 0.260 0.000 2.331 184 N HA -0.081 4.681 4.740 0.037 0.000 0.180 184 N C 0.381 175.974 175.510 0.139 0.000 1.019 184 N CA 0.736 53.871 53.050 0.142 0.000 0.881 184 N CB 0.353 38.893 38.487 0.089 0.000 0.972 184 N HN 0.269 nan 8.380 nan 0.000 0.435 185 S N 1.053 116.858 115.700 0.175 0.000 2.536 185 S HA 0.459 4.951 4.470 0.037 0.000 0.298 185 S C -2.742 171.913 174.600 0.091 0.000 1.083 185 S CA -1.578 56.691 58.200 0.114 0.000 0.995 185 S CB 1.690 64.951 63.200 0.102 0.000 1.058 185 S HN -0.127 nan 8.310 nan 0.000 0.488 186 P HA 0.228 nan 4.420 nan 0.000 0.268 186 P C -0.854 176.343 177.300 -0.171 0.000 1.204 186 P CA -0.143 62.916 63.100 -0.067 0.000 0.768 186 P CB 0.300 31.935 31.700 -0.108 0.000 0.842 187 L N 3.538 124.614 121.223 -0.245 0.000 2.358 187 L HA 0.400 4.762 4.340 0.037 0.000 0.268 187 L C 0.323 176.953 176.870 -0.399 0.000 1.032 187 L CA -0.896 53.787 54.840 -0.262 0.000 0.805 187 L CB 0.648 42.510 42.059 -0.328 0.000 1.253 187 L HN 0.433 nan 8.230 nan 0.000 0.452 188 H N -0.494 118.479 119.070 -0.163 0.000 2.786 188 H HA 0.200 4.778 4.556 0.037 0.000 0.284 188 H C -0.524 174.732 175.328 -0.119 0.000 1.104 188 H CA -0.585 55.386 56.048 -0.128 0.000 1.339 188 H CB 1.108 30.790 29.762 -0.133 0.000 1.427 188 H HN 0.539 nan 8.280 nan 0.000 0.497 189 C N 3.402 122.688 119.300 -0.023 0.000 2.563 189 C HA -0.052 4.430 4.460 0.037 0.000 0.411 189 C C 2.164 177.156 174.990 0.004 0.000 1.386 189 C CA 0.243 59.261 59.018 -0.000 0.000 1.703 189 C CB -0.222 27.499 27.740 -0.031 0.000 2.596 189 C HN 0.978 nan 8.230 nan 0.000 0.605 190 K N 3.324 123.733 120.400 0.016 0.000 2.155 190 K HA -0.055 4.287 4.320 0.037 0.000 0.203 190 K C 2.008 178.630 176.600 0.037 0.000 1.052 190 K CA 1.431 57.721 56.287 0.005 0.000 0.948 190 K CB -0.205 32.294 32.500 -0.001 0.000 0.728 190 K HN 0.871 nan 8.250 nan 0.000 0.448 191 A N 1.482 124.346 122.820 0.074 0.000 2.070 191 A HA -0.132 4.209 4.320 0.037 0.000 0.220 191 A C 1.600 179.206 177.584 0.036 0.000 1.159 191 A CA 1.260 53.350 52.037 0.087 0.000 0.656 191 A CB -0.209 18.881 19.000 0.150 0.000 0.800 191 A HN 0.302 nan 8.150 nan 0.000 0.453 192 E N 0.769 120.970 120.200 0.002 0.000 2.274 192 E HA -0.042 4.330 4.350 0.037 0.000 0.194 192 E C 0.622 177.218 176.600 -0.007 0.000 0.996 192 E CA 0.372 56.762 56.400 -0.017 0.000 0.840 192 E CB -0.108 29.570 29.700 -0.038 0.000 0.772 192 E HN 0.765 nan 8.360 nan 0.000 0.491 193 E N 0.000 120.199 120.200 -0.002 0.000 2.725 193 E HA 0.000 4.372 4.350 0.037 0.000 0.291 193 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 193 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440