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 1a1k_1_A DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSRSADL TRHIRIHTGQ KPFQCRICMR NFSRSDHLTT DATA SEQUENCE HIRTHTGEKP FACDICGRKF ARSDERKRHT KIHLR 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 103 R HA 0.000 nan 4.340 nan 0.000 0.208 103 R C 0.000 176.255 176.300 -0.074 0.000 0.893 103 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 103 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 104 P HA -0.062 nan 4.420 nan 0.000 0.222 104 P C 0.022 177.108 177.300 -0.357 0.000 1.147 104 P CA 0.861 63.753 63.100 -0.347 0.000 0.790 104 P CB -0.061 31.313 31.700 -0.543 0.000 0.780 105 Y N 1.195 121.532 120.300 0.061 0.000 2.600 105 Y HA 0.453 5.002 4.550 -0.001 0.000 0.351 105 Y C 1.094 177.070 175.900 0.126 0.000 1.042 105 Y CA -1.069 57.088 58.100 0.094 0.000 1.333 105 Y CB -0.279 38.253 38.460 0.120 0.000 1.172 105 Y HN -0.036 nan 8.280 nan 0.000 0.517 106 A N 1.841 124.773 122.820 0.186 0.000 2.304 106 A HA 0.417 4.736 4.320 -0.001 0.000 0.301 106 A C -0.290 177.410 177.584 0.194 0.000 1.132 106 A CA -0.749 51.378 52.037 0.150 0.000 0.819 106 A CB 0.434 19.476 19.000 0.070 0.000 1.094 106 A HN 0.867 nan 8.150 nan 0.000 0.492 107 C N 3.603 123.030 119.300 0.211 0.000 2.627 107 C HA 0.408 4.867 4.460 -0.001 0.000 0.404 107 C C -0.884 174.182 174.990 0.127 0.000 1.340 107 C CA -1.204 57.957 59.018 0.238 0.000 1.758 107 C CB -0.295 27.673 27.740 0.381 0.000 2.501 107 C HN 0.737 nan 8.230 nan 0.000 0.588 108 P HA -0.046 nan 4.420 nan 0.000 0.220 108 P C 0.352 177.648 177.300 -0.008 0.000 1.148 108 P CA 0.575 63.700 63.100 0.042 0.000 0.803 108 P CB -0.116 31.610 31.700 0.044 0.000 0.782 109 V N 2.389 122.262 119.914 -0.068 0.000 2.625 109 V HA -0.152 3.967 4.120 -0.001 0.000 0.305 109 V C 2.037 178.081 176.094 -0.083 0.000 1.055 109 V CA 0.622 62.829 62.300 -0.155 0.000 1.209 109 V CB -0.014 31.532 31.823 -0.461 0.000 0.877 109 V HN 0.326 nan 8.190 nan 0.000 0.489 110 E N 4.197 124.364 120.200 -0.055 0.000 2.017 110 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 110 E C 1.951 178.541 176.600 -0.017 0.000 0.997 110 E CA 1.522 57.908 56.400 -0.024 0.000 0.804 110 E CB -0.410 29.282 29.700 -0.014 0.000 0.757 110 E HN 0.773 nan 8.360 nan 0.000 0.448 111 S N 0.161 115.848 115.700 -0.022 0.000 2.462 111 S HA -0.156 4.313 4.470 -0.001 0.000 0.243 111 S C 1.116 175.730 174.600 0.023 0.000 1.003 111 S CA 0.648 58.849 58.200 0.001 0.000 0.970 111 S CB -0.829 62.376 63.200 0.007 0.000 0.762 111 S HN 0.475 nan 8.310 nan 0.000 0.510 112 C N 2.245 121.550 119.300 0.008 0.000 2.319 112 C HA 0.545 5.005 4.460 -0.001 0.000 0.335 112 C C 0.329 175.369 174.990 0.084 0.000 1.274 112 C CA -0.826 58.241 59.018 0.081 0.000 1.806 112 C CB 0.413 28.231 27.740 0.129 0.000 2.329 112 C HN 0.421 nan 8.230 nan 0.000 0.524 113 D N 3.045 123.497 120.400 0.087 0.000 2.431 113 D HA 0.101 4.740 4.640 -0.001 0.000 0.213 113 D C 0.437 176.753 176.300 0.026 0.000 1.130 113 D CA -0.006 54.024 54.000 0.050 0.000 0.834 113 D CB 0.268 41.082 40.800 0.024 0.000 0.985 113 D HN 0.595 nan 8.370 nan 0.000 0.504 114 R N 1.448 121.979 120.500 0.053 0.000 2.570 114 R HA 0.207 4.546 4.340 -0.001 0.000 0.277 114 R C 0.487 176.670 176.300 -0.195 0.000 1.039 114 R CA 0.468 56.509 56.100 -0.099 0.000 1.065 114 R CB 0.859 31.121 30.300 -0.063 0.000 0.964 114 R HN -0.065 nan 8.270 nan 0.000 0.428 115 R N 2.378 122.633 120.500 -0.408 0.000 2.732 115 R HA 0.475 4.814 4.340 -0.001 0.000 0.278 115 R C -0.920 174.953 176.300 -0.712 0.000 0.976 115 R CA -0.697 55.214 56.100 -0.315 0.000 0.963 115 R CB 1.377 31.580 30.300 -0.162 0.000 1.150 115 R HN 0.335 nan 8.270 nan 0.000 0.478 116 F N -0.835 119.130 119.950 0.024 0.000 2.578 116 F HA 0.252 4.778 4.527 -0.001 0.000 0.311 116 F C 0.960 176.863 175.800 0.173 0.000 1.094 116 F CA -0.662 57.373 58.000 0.058 0.000 0.923 116 F CB 2.489 41.501 39.000 0.021 0.000 1.230 116 F HN 0.452 nan 8.300 nan 0.000 0.450 117 S N 0.749 116.617 115.700 0.280 0.000 2.461 117 S HA 0.110 4.580 4.470 -0.001 0.000 0.228 117 S C 0.531 175.355 174.600 0.373 0.000 1.005 117 S CA 0.500 58.855 58.200 0.259 0.000 0.942 117 S CB -0.083 63.197 63.200 0.134 0.000 0.776 117 S HN 0.423 nan 8.310 nan 0.000 0.514 118 R N 0.937 121.603 120.500 0.276 0.000 2.437 118 R HA 0.299 4.638 4.340 -0.001 0.000 0.310 118 R C 1.133 177.272 176.300 -0.270 0.000 0.955 118 R CA -0.008 56.126 56.100 0.056 0.000 0.851 118 R CB 1.358 31.677 30.300 0.033 0.000 1.161 118 R HN 0.226 nan 8.270 nan 0.000 0.446 119 S N 1.989 117.162 115.700 -0.878 0.000 2.387 119 S HA -0.252 4.217 4.470 -0.001 0.000 0.230 119 S C 1.899 176.240 174.600 -0.432 0.000 1.035 119 S CA 1.362 58.919 58.200 -1.072 0.000 1.014 119 S CB -0.120 62.455 63.200 -1.042 0.000 0.836 119 S HN 0.695 nan 8.310 nan 0.000 0.466 120 A N 1.671 124.322 122.820 -0.282 0.000 2.014 120 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 120 A C 1.868 179.349 177.584 -0.171 0.000 1.163 120 A CA 1.395 53.327 52.037 -0.174 0.000 0.652 120 A CB -0.711 18.220 19.000 -0.114 0.000 0.808 120 A HN 0.468 nan 8.150 nan 0.000 0.449 121 D N -0.812 119.482 120.400 -0.176 0.000 2.312 121 D HA -0.055 4.585 4.640 -0.001 0.000 0.211 121 D C 1.630 177.611 176.300 -0.532 0.000 0.964 121 D CA 0.512 54.382 54.000 -0.218 0.000 0.877 121 D CB 0.027 40.804 40.800 -0.038 0.000 0.924 121 D HN 0.372 nan 8.370 nan 0.000 0.515 122 L N 0.003 120.953 121.223 -0.455 0.000 2.127 122 L HA -0.008 4.331 4.340 -0.001 0.000 0.203 122 L C 2.074 178.822 176.870 -0.203 0.000 1.080 122 L CA 1.468 56.032 54.840 -0.461 0.000 0.768 122 L CB -0.779 41.179 42.059 -0.169 0.000 0.924 122 L HN -0.127 nan 8.230 nan 0.000 0.444 123 T N 0.094 114.554 114.554 -0.156 0.000 2.720 123 T HA -0.249 4.100 4.350 -0.001 0.000 0.268 123 T C 1.971 176.627 174.700 -0.074 0.000 1.037 123 T CA 1.865 63.913 62.100 -0.086 0.000 1.144 123 T CB -0.266 68.554 68.868 -0.079 0.000 0.864 123 T HN 0.375 nan 8.240 nan 0.000 0.444 124 R N 0.046 120.486 120.500 -0.100 0.000 2.066 124 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 124 R C 2.394 178.646 176.300 -0.079 0.000 1.131 124 R CA 1.920 57.977 56.100 -0.072 0.000 0.955 124 R CB -0.495 29.759 30.300 -0.076 0.000 0.851 124 R HN 0.545 nan 8.270 nan 0.000 0.432 125 H N 0.168 119.082 119.070 -0.260 0.000 2.387 125 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 125 H C 1.874 177.120 175.328 -0.137 0.000 1.099 125 H CA 1.931 57.822 56.048 -0.262 0.000 1.315 125 H CB -0.132 29.274 29.762 -0.593 0.000 1.380 125 H HN 0.282 nan 8.280 nan 0.000 0.513 126 I N 0.676 121.193 120.570 -0.088 0.000 2.423 126 I HA -0.216 3.954 4.170 -0.001 0.000 0.254 126 I C 2.163 178.231 176.117 -0.082 0.000 1.151 126 I CA 1.209 62.500 61.300 -0.015 0.000 1.421 126 I CB -0.325 37.700 38.000 0.043 0.000 1.079 126 I HN 0.243 nan 8.210 nan 0.000 0.431 127 R N 0.204 120.641 120.500 -0.105 0.000 2.193 127 R HA -0.117 4.222 4.340 -0.001 0.000 0.229 127 R C 2.302 178.522 176.300 -0.134 0.000 1.110 127 R CA 1.691 57.743 56.100 -0.081 0.000 0.988 127 R CB -0.629 29.649 30.300 -0.037 0.000 0.871 127 R HN 0.582 nan 8.270 nan 0.000 0.458 128 I N -1.879 118.521 120.570 -0.285 0.000 2.315 128 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 128 I C 1.603 177.524 176.117 -0.327 0.000 1.117 128 I CA 1.529 62.622 61.300 -0.344 0.000 1.404 128 I CB -0.357 37.339 38.000 -0.507 0.000 1.071 128 I HN 0.087 nan 8.210 nan 0.000 0.419 129 H N 1.277 120.262 119.070 -0.143 0.000 2.448 129 H HA 0.007 4.563 4.556 -0.001 0.000 0.292 129 H C 2.468 177.764 175.328 -0.055 0.000 1.035 129 H CA 1.965 57.962 56.048 -0.086 0.000 1.349 129 H CB -0.279 29.436 29.762 -0.079 0.000 1.425 129 H HN 0.552 nan 8.280 nan 0.000 0.539 130 T N -2.654 111.928 114.554 0.046 0.000 3.067 130 T HA 0.162 4.511 4.350 -0.001 0.000 0.257 130 T C 1.806 176.502 174.700 -0.008 0.000 1.105 130 T CA 0.779 62.890 62.100 0.018 0.000 1.104 130 T CB -0.141 68.731 68.868 0.006 0.000 0.925 130 T HN 0.474 nan 8.240 nan 0.000 0.498 131 G N 1.298 110.084 108.800 -0.025 0.000 2.168 131 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.257 131 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.257 131 G C -0.142 174.738 174.900 -0.033 0.000 0.997 131 G CA 0.384 45.466 45.100 -0.031 0.000 0.708 131 G HN 0.893 nan 8.290 nan 0.000 0.520 132 Q N 0.207 119.988 119.800 -0.031 0.000 2.297 132 Q HA 0.413 4.752 4.340 -0.001 0.000 0.267 132 Q C 0.000 175.984 176.000 -0.027 0.000 1.006 132 Q CA 0.218 55.998 55.803 -0.038 0.000 0.896 132 Q CB 0.189 28.902 28.738 -0.042 0.000 1.186 132 Q HN 0.375 nan 8.270 nan 0.000 0.392 133 K N 6.084 126.457 120.400 -0.044 0.000 2.753 133 K HA 0.244 4.563 4.320 -0.001 0.000 0.185 133 K C -2.148 174.403 176.600 -0.081 0.000 1.071 133 K CA -1.406 54.872 56.287 -0.016 0.000 0.999 133 K CB 1.499 33.973 32.500 -0.043 0.000 1.244 133 K HN 0.500 nan 8.250 nan 0.000 0.594 134 P HA -0.005 nan 4.420 nan 0.000 0.253 134 P C -0.701 176.160 177.300 -0.731 0.000 1.281 134 P CA 0.160 62.964 63.100 -0.493 0.000 0.792 134 P CB -0.027 31.283 31.700 -0.650 0.000 1.193 135 F N 0.156 120.154 119.950 0.079 0.000 2.499 135 F HA 0.455 4.982 4.527 -0.001 0.000 0.333 135 F C 0.550 176.456 175.800 0.177 0.000 1.138 135 F CA -0.870 57.199 58.000 0.116 0.000 0.945 135 F CB 1.881 40.958 39.000 0.128 0.000 1.181 135 F HN -0.234 nan 8.300 nan 0.000 0.435 136 Q N 2.320 122.275 119.800 0.258 0.000 2.282 136 Q HA 0.426 4.765 4.340 -0.001 0.000 0.260 136 Q C -0.922 175.231 176.000 0.256 0.000 0.964 136 Q CA -0.748 55.190 55.803 0.223 0.000 0.880 136 Q CB 2.088 30.888 28.738 0.104 0.000 1.286 136 Q HN 0.875 nan 8.270 nan 0.000 0.445 137 C N 5.362 124.852 119.300 0.316 0.000 2.555 137 C HA 0.260 4.719 4.460 -0.001 0.000 0.385 137 C C 1.562 176.671 174.990 0.199 0.000 1.296 137 C CA -0.428 58.786 59.018 0.326 0.000 1.757 137 C CB -0.633 27.430 27.740 0.539 0.000 2.445 137 C HN 1.028 nan 8.230 nan 0.000 0.571 138 R N 4.740 125.324 120.500 0.139 0.000 2.237 138 R HA -0.055 4.284 4.340 -0.001 0.000 0.219 138 R C 1.202 177.520 176.300 0.030 0.000 1.080 138 R CA 1.158 57.303 56.100 0.075 0.000 0.995 138 R CB -0.244 30.090 30.300 0.056 0.000 0.875 138 R HN 0.649 nan 8.270 nan 0.000 0.462 139 I N 1.403 121.977 120.570 0.007 0.000 2.235 139 I HA -0.130 4.039 4.170 -0.001 0.000 0.241 139 I C 2.331 178.369 176.117 -0.133 0.000 1.085 139 I CA 0.856 62.063 61.300 -0.154 0.000 1.378 139 I CB -1.130 36.582 38.000 -0.481 0.000 1.076 139 I HN 0.432 nan 8.210 nan 0.000 0.415 140 C N -0.470 118.826 119.300 -0.007 0.000 3.183 140 C HA 0.383 4.842 4.460 -0.001 0.000 0.285 140 C C 1.388 176.439 174.990 0.102 0.000 1.313 140 C CA -0.367 58.699 59.018 0.080 0.000 1.711 140 C CB 0.332 28.217 27.740 0.241 0.000 2.135 140 C HN 0.539 nan 8.230 nan 0.000 0.651 141 M N -0.801 118.862 119.600 0.104 0.000 2.907 141 M HA -0.183 4.296 4.480 -0.001 0.000 0.186 141 M C 0.323 176.648 176.300 0.042 0.000 0.631 141 M CA 1.268 56.610 55.300 0.070 0.000 0.700 141 M CB -2.632 29.987 32.600 0.032 0.000 2.523 141 M HN 0.814 nan 8.290 nan 0.000 0.323 142 R N 2.433 122.965 120.500 0.053 0.000 2.643 142 R HA 0.249 4.589 4.340 -0.001 0.000 0.270 142 R C 0.226 176.376 176.300 -0.249 0.000 1.061 142 R CA 0.196 56.207 56.100 -0.149 0.000 1.107 142 R CB 0.583 30.730 30.300 -0.254 0.000 0.999 142 R HN 0.298 nan 8.270 nan 0.000 0.460 143 N N 3.066 121.523 118.700 -0.405 0.000 2.443 143 N HA 0.311 5.050 4.740 -0.001 0.000 0.295 143 N C -1.236 173.912 175.510 -0.604 0.000 1.076 143 N CA -0.060 52.818 53.050 -0.287 0.000 0.919 143 N CB 1.221 39.614 38.487 -0.157 0.000 1.176 143 N HN 0.304 nan 8.380 nan 0.000 0.487 144 F N -0.543 119.447 119.950 0.067 0.000 2.576 144 F HA 0.211 4.737 4.527 -0.001 0.000 0.313 144 F C 1.573 177.500 175.800 0.213 0.000 1.078 144 F CA -0.828 57.239 58.000 0.112 0.000 0.921 144 F CB 1.635 40.705 39.000 0.116 0.000 1.232 144 F HN 0.426 nan 8.300 nan 0.000 0.459 145 S N 0.567 116.479 115.700 0.354 0.000 2.489 145 S HA 0.206 4.676 4.470 -0.001 0.000 0.228 145 S C 0.470 175.296 174.600 0.376 0.000 0.995 145 S CA 0.183 58.556 58.200 0.289 0.000 0.934 145 S CB -0.127 63.175 63.200 0.170 0.000 0.771 145 S HN 0.539 nan 8.310 nan 0.000 0.522 146 R N 0.851 121.530 120.500 0.299 0.000 2.621 146 R HA 0.390 4.729 4.340 -0.001 0.000 0.284 146 R C 0.692 176.715 176.300 -0.463 0.000 0.998 146 R CA 0.294 56.337 56.100 -0.095 0.000 0.895 146 R CB 1.687 31.811 30.300 -0.293 0.000 1.195 146 R HN 0.332 nan 8.270 nan 0.000 0.450 147 S N 0.774 115.773 115.700 -1.168 0.000 2.382 147 S HA -0.189 4.280 4.470 -0.001 0.000 0.228 147 S C 1.290 175.612 174.600 -0.464 0.000 1.027 147 S CA 1.679 59.225 58.200 -1.090 0.000 0.991 147 S CB -0.203 62.323 63.200 -1.124 0.000 0.823 147 S HN 0.739 nan 8.310 nan 0.000 0.469 148 D N 1.058 121.223 120.400 -0.392 0.000 2.144 148 D HA -0.190 4.449 4.640 -0.001 0.000 0.200 148 D C 1.585 177.811 176.300 -0.124 0.000 0.978 148 D CA 1.322 55.179 54.000 -0.238 0.000 0.833 148 D CB -0.931 39.726 40.800 -0.237 0.000 0.961 148 D HN 0.458 nan 8.370 nan 0.000 0.470 149 H N -0.093 118.874 119.070 -0.172 0.000 2.462 149 H HA 0.068 4.624 4.556 -0.001 0.000 0.292 149 H C 2.042 177.140 175.328 -0.383 0.000 1.049 149 H CA 0.507 56.448 56.048 -0.178 0.000 1.334 149 H CB -0.206 29.514 29.762 -0.069 0.000 1.404 149 H HN 0.197 nan 8.280 nan 0.000 0.544 150 L N 0.205 121.251 121.223 -0.295 0.000 2.109 150 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 150 L C 2.067 178.822 176.870 -0.191 0.000 1.086 150 L CA 1.572 56.141 54.840 -0.452 0.000 0.760 150 L CB -0.797 41.169 42.059 -0.155 0.000 0.910 150 L HN 0.035 nan 8.230 nan 0.000 0.437 151 T N -0.482 114.001 114.554 -0.120 0.000 2.652 151 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 151 T C 1.754 176.433 174.700 -0.036 0.000 1.039 151 T CA 2.308 64.375 62.100 -0.054 0.000 1.153 151 T CB -0.709 68.131 68.868 -0.046 0.000 0.863 151 T HN 0.702 nan 8.240 nan 0.000 0.428 152 T N -0.114 114.423 114.554 -0.028 0.000 2.915 152 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 152 T C 1.772 176.438 174.700 -0.057 0.000 1.071 152 T CA 1.660 63.756 62.100 -0.007 0.000 1.132 152 T CB -0.572 68.312 68.868 0.027 0.000 0.878 152 T HN 0.625 nan 8.240 nan 0.000 0.479 153 H N 1.479 120.420 119.070 -0.214 0.000 2.357 153 H HA 0.151 4.706 4.556 -0.001 0.000 0.301 153 H C 1.929 177.145 175.328 -0.185 0.000 1.082 153 H CA 1.430 57.324 56.048 -0.256 0.000 1.342 153 H CB -0.644 28.788 29.762 -0.550 0.000 1.389 153 H HN 0.379 nan 8.280 nan 0.000 0.511 154 I N 0.469 120.925 120.570 -0.190 0.000 2.423 154 I HA -0.252 3.918 4.170 -0.001 0.000 0.254 154 I C 2.202 178.246 176.117 -0.122 0.000 1.151 154 I CA 1.229 62.481 61.300 -0.079 0.000 1.421 154 I CB -0.281 37.759 38.000 0.065 0.000 1.079 154 I HN 0.307 nan 8.210 nan 0.000 0.431 155 R N 0.227 120.648 120.500 -0.132 0.000 2.237 155 R HA -0.098 4.242 4.340 -0.001 0.000 0.219 155 R C 2.229 178.443 176.300 -0.144 0.000 1.080 155 R CA 1.633 57.678 56.100 -0.092 0.000 0.995 155 R CB -0.498 29.776 30.300 -0.043 0.000 0.875 155 R HN 0.518 nan 8.270 nan 0.000 0.462 156 T N -2.218 112.156 114.554 -0.300 0.000 3.055 156 T HA -0.053 4.296 4.350 -0.001 0.000 0.265 156 T C 1.426 175.941 174.700 -0.307 0.000 1.111 156 T CA 0.783 62.688 62.100 -0.325 0.000 1.118 156 T CB -0.055 68.548 68.868 -0.442 0.000 0.909 156 T HN 0.261 nan 8.240 nan 0.000 0.501 157 H N 1.443 120.426 119.070 -0.144 0.000 2.406 157 H HA 0.149 4.705 4.556 -0.001 0.000 0.304 157 H C 2.845 178.138 175.328 -0.059 0.000 1.042 157 H CA 1.904 57.898 56.048 -0.090 0.000 1.360 157 H CB -0.523 29.189 29.762 -0.084 0.000 1.448 157 H HN 0.621 nan 8.280 nan 0.000 0.553 158 T N -2.237 112.358 114.554 0.068 0.000 3.023 158 T HA 0.140 4.490 4.350 -0.001 0.000 0.266 158 T C 1.776 176.471 174.700 -0.009 0.000 1.093 158 T CA 1.073 63.186 62.100 0.022 0.000 1.129 158 T CB -0.164 68.709 68.868 0.009 0.000 0.899 158 T HN 0.524 nan 8.240 nan 0.000 0.491 159 G N 1.279 110.063 108.800 -0.026 0.000 2.143 159 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.249 159 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.249 159 G C -0.195 174.675 174.900 -0.050 0.000 0.981 159 G CA 0.206 45.282 45.100 -0.041 0.000 0.665 159 G HN 0.842 nan 8.290 nan 0.000 0.528 160 E N 0.787 120.959 120.200 -0.047 0.000 2.351 160 E HA 0.363 4.712 4.350 -0.001 0.000 0.266 160 E C 0.005 176.567 176.600 -0.063 0.000 1.031 160 E CA 0.109 56.473 56.400 -0.060 0.000 0.911 160 E CB 0.140 29.806 29.700 -0.057 0.000 0.986 160 E HN 0.350 nan 8.360 nan 0.000 0.446 161 K N 6.446 126.793 120.400 -0.088 0.000 2.646 161 K HA 0.214 4.534 4.320 -0.001 0.000 0.210 161 K C -2.063 174.438 176.600 -0.165 0.000 1.020 161 K CA -1.467 54.775 56.287 -0.076 0.000 1.040 161 K CB 1.678 34.126 32.500 -0.086 0.000 1.253 161 K HN 0.380 nan 8.250 nan 0.000 0.532 162 P HA -0.037 nan 4.420 nan 0.000 0.245 162 P C -0.521 176.343 177.300 -0.728 0.000 1.212 162 P CA 0.319 63.054 63.100 -0.609 0.000 0.774 162 P CB 0.088 31.308 31.700 -0.799 0.000 0.999 163 F N 1.063 121.052 119.950 0.065 0.000 2.347 163 F HA 0.570 5.096 4.527 -0.001 0.000 0.366 163 F C 0.666 176.561 175.800 0.158 0.000 1.107 163 F CA -1.440 56.623 58.000 0.105 0.000 1.058 163 F CB 0.949 40.020 39.000 0.118 0.000 1.236 163 F HN -0.150 nan 8.300 nan 0.000 0.456 164 A N 2.186 125.143 122.820 0.227 0.000 2.290 164 A HA 0.485 4.804 4.320 -0.001 0.000 0.310 164 A C -0.254 177.466 177.584 0.227 0.000 1.202 164 A CA -0.744 51.400 52.037 0.179 0.000 0.837 164 A CB 0.544 19.589 19.000 0.075 0.000 1.139 164 A HN 0.964 nan 8.150 nan 0.000 0.509 165 C N 2.668 122.133 119.300 0.275 0.000 2.648 165 C HA 0.144 4.603 4.460 -0.001 0.000 0.419 165 C C 1.191 176.295 174.990 0.191 0.000 1.352 165 C CA -0.149 59.053 59.018 0.308 0.000 1.816 165 C CB -0.916 27.123 27.740 0.499 0.000 2.598 165 C HN 0.893 nan 8.230 nan 0.000 0.598 166 D N 3.218 123.707 120.400 0.150 0.000 2.178 166 D HA -0.105 4.534 4.640 -0.001 0.000 0.201 166 D C 1.909 178.228 176.300 0.032 0.000 0.980 166 D CA 1.427 55.475 54.000 0.080 0.000 0.842 166 D CB 0.140 40.979 40.800 0.065 0.000 0.948 166 D HN 0.619 nan 8.370 nan 0.000 0.472 167 I N 0.572 121.144 120.570 0.005 0.000 2.339 167 I HA -0.118 4.052 4.170 -0.001 0.000 0.245 167 I C 2.492 178.513 176.117 -0.160 0.000 1.096 167 I CA 0.823 62.020 61.300 -0.171 0.000 1.408 167 I CB -1.052 36.636 38.000 -0.521 0.000 1.092 167 I HN 0.166 nan 8.210 nan 0.000 0.423 168 C N -0.841 118.437 119.300 -0.037 0.000 3.228 168 C HA 0.649 5.108 4.460 -0.001 0.000 0.290 168 C C 1.795 176.830 174.990 0.074 0.000 1.301 168 C CA 0.092 59.138 59.018 0.047 0.000 1.703 168 C CB -0.006 27.854 27.740 0.200 0.000 2.141 168 C HN 0.665 nan 8.230 nan 0.000 0.656 169 G N 1.385 110.238 108.800 0.089 0.000 2.179 169 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 169 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 169 G C 0.294 175.206 174.900 0.021 0.000 0.977 169 G CA 0.421 45.553 45.100 0.053 0.000 0.641 169 G HN 0.939 nan 8.290 nan 0.000 0.533 170 R N 1.091 121.602 120.500 0.018 0.000 2.538 170 R HA 0.348 4.687 4.340 -0.001 0.000 0.282 170 R C 0.398 176.532 176.300 -0.277 0.000 1.009 170 R CA 0.363 56.359 56.100 -0.174 0.000 1.063 170 R CB 0.230 30.365 30.300 -0.275 0.000 0.945 170 R HN 0.352 nan 8.270 nan 0.000 0.414 171 K N 3.532 123.675 120.400 -0.428 0.000 2.098 171 K HA 0.351 4.670 4.320 -0.001 0.000 0.261 171 K C -0.982 175.178 176.600 -0.733 0.000 0.987 171 K CA -0.325 55.753 56.287 -0.348 0.000 0.916 171 K CB 1.063 33.445 32.500 -0.197 0.000 1.039 171 K HN 0.315 nan 8.250 nan 0.000 0.455 172 F N -0.713 119.259 119.950 0.037 0.000 2.601 172 F HA 0.300 4.826 4.527 -0.001 0.000 0.309 172 F C 0.757 176.662 175.800 0.174 0.000 1.089 172 F CA -0.932 57.115 58.000 0.078 0.000 0.940 172 F CB 1.771 40.820 39.000 0.082 0.000 1.273 172 F HN 0.604 nan 8.300 nan 0.000 0.450 173 A N 1.941 124.937 122.820 0.294 0.000 1.968 173 A HA 0.116 4.436 4.320 -0.001 0.000 0.217 173 A C 0.840 178.674 177.584 0.417 0.000 1.169 173 A CA 0.974 53.154 52.037 0.238 0.000 0.638 173 A CB -0.127 18.939 19.000 0.110 0.000 0.812 173 A HN 0.648 nan 8.150 nan 0.000 0.446 174 R N -0.892 119.817 120.500 0.348 0.000 2.740 174 R HA 0.358 4.697 4.340 -0.001 0.000 0.282 174 R C 1.064 177.204 176.300 -0.265 0.000 0.969 174 R CA 0.338 56.489 56.100 0.085 0.000 0.918 174 R CB 1.464 31.765 30.300 0.001 0.000 1.175 174 R HN 0.336 nan 8.270 nan 0.000 0.464 175 S N 0.527 115.663 115.700 -0.939 0.000 2.399 175 S HA -0.191 4.278 4.470 -0.001 0.000 0.231 175 S C 1.332 175.698 174.600 -0.391 0.000 1.022 175 S CA 1.637 59.290 58.200 -0.912 0.000 0.983 175 S CB -0.236 62.394 63.200 -0.949 0.000 0.803 175 S HN 0.794 nan 8.310 nan 0.000 0.480 176 D N 1.538 121.769 120.400 -0.282 0.000 2.219 176 D HA -0.160 4.479 4.640 -0.001 0.000 0.205 176 D C 1.595 177.779 176.300 -0.194 0.000 0.970 176 D CA 1.077 54.964 54.000 -0.188 0.000 0.851 176 D CB -0.463 40.261 40.800 -0.127 0.000 0.943 176 D HN 0.637 nan 8.370 nan 0.000 0.488 177 E N 0.295 120.374 120.200 -0.202 0.000 2.107 177 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 177 E C 2.362 178.566 176.600 -0.660 0.000 0.982 177 E CA 0.176 56.412 56.400 -0.274 0.000 0.809 177 E CB 0.037 29.691 29.700 -0.077 0.000 0.756 177 E HN 0.142 nan 8.360 nan 0.000 0.459 178 R N 1.776 121.920 120.500 -0.594 0.000 2.073 178 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 178 R C 2.235 178.339 176.300 -0.327 0.000 1.134 178 R CA 1.436 57.152 56.100 -0.639 0.000 0.952 178 R CB -0.110 30.135 30.300 -0.091 0.000 0.850 178 R HN 0.007 nan 8.270 nan 0.000 0.433 179 K N 0.569 120.835 120.400 -0.225 0.000 2.032 179 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 179 K C 2.248 178.761 176.600 -0.145 0.000 1.048 179 K CA 1.718 57.920 56.287 -0.142 0.000 0.927 179 K CB -0.215 32.210 32.500 -0.125 0.000 0.712 179 K HN 0.066 nan 8.250 nan 0.000 0.441 180 R N -0.415 119.977 120.500 -0.179 0.000 2.096 180 R HA -0.208 4.131 4.340 -0.001 0.000 0.235 180 R C 2.351 178.556 176.300 -0.159 0.000 1.127 180 R CA 1.994 58.005 56.100 -0.148 0.000 0.968 180 R CB -0.321 29.899 30.300 -0.134 0.000 0.861 180 R HN 0.455 nan 8.270 nan 0.000 0.440 181 H N -0.311 118.556 119.070 -0.338 0.000 2.276 181 H HA -0.020 4.535 4.556 -0.001 0.000 0.301 181 H C 1.626 176.840 175.328 -0.190 0.000 1.073 181 H CA 2.570 58.447 56.048 -0.285 0.000 1.311 181 H CB -0.415 29.061 29.762 -0.477 0.000 1.379 181 H HN 0.073 nan 8.280 nan 0.000 0.494 182 T N 1.378 115.852 114.554 -0.134 0.000 2.684 182 T HA -0.315 4.034 4.350 -0.001 0.000 0.267 182 T C 1.704 176.322 174.700 -0.137 0.000 1.032 182 T CA 2.264 64.345 62.100 -0.031 0.000 1.155 182 T CB -0.386 68.530 68.868 0.079 0.000 0.857 182 T HN 0.677 nan 8.240 nan 0.000 0.457 183 K N 1.977 122.280 120.400 -0.163 0.000 2.515 183 K HA 0.021 4.341 4.320 -0.001 0.000 0.196 183 K C 2.201 178.691 176.600 -0.184 0.000 1.038 183 K CA 1.096 57.306 56.287 -0.128 0.000 0.967 183 K CB -0.764 31.678 32.500 -0.098 0.000 0.780 183 K HN 0.634 nan 8.250 nan 0.000 0.483 184 I N -1.878 118.476 120.570 -0.359 0.000 2.928 184 I HA -0.068 4.101 4.170 -0.001 0.000 0.266 184 I C 1.215 177.147 176.117 -0.307 0.000 1.234 184 I CA 0.559 61.648 61.300 -0.352 0.000 1.483 184 I CB -0.401 37.329 38.000 -0.449 0.000 1.097 184 I HN 0.078 nan 8.210 nan 0.000 0.455 185 H N 1.780 120.772 119.070 -0.130 0.000 2.555 185 H HA 0.321 4.876 4.556 -0.001 0.000 0.269 185 H C 1.073 176.374 175.328 -0.044 0.000 0.988 185 H CA 0.240 56.246 56.048 -0.071 0.000 1.178 185 H CB -0.049 29.682 29.762 -0.052 0.000 1.373 185 H HN 0.356 nan 8.280 nan 0.000 0.588 186 L N 0.588 121.833 121.223 0.036 0.000 2.479 186 L HA 0.308 4.647 4.340 -0.001 0.000 0.248 186 L C 0.729 177.603 176.870 0.008 0.000 1.205 186 L CA -0.171 54.681 54.840 0.020 0.000 0.817 186 L CB 0.457 42.512 42.059 -0.006 0.000 1.162 186 L HN 0.080 nan 8.230 nan 0.000 0.486 187 R N 0.000 120.503 120.500 0.005 0.000 2.786 187 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 187 R CA 0.000 56.101 56.100 0.001 0.000 0.921 187 R CB 0.000 30.304 30.300 0.007 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535