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 1a1l_1_A DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSRSDEL 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 0.000 176.301 176.300 0.002 0.000 0.893 103 R CA 0.000 56.114 56.100 0.022 0.000 0.921 103 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 104 P HA 0.002 nan 4.420 nan 0.000 0.222 104 P C -0.008 177.179 177.300 -0.188 0.000 1.157 104 P CA 0.672 63.665 63.100 -0.178 0.000 0.816 104 P CB 0.330 31.814 31.700 -0.361 0.000 0.813 105 Y N 1.465 121.808 120.300 0.073 0.000 2.595 105 Y HA 0.485 5.034 4.550 -0.001 0.000 0.347 105 Y C 0.993 176.977 175.900 0.140 0.000 1.025 105 Y CA -0.918 57.243 58.100 0.102 0.000 1.295 105 Y CB 0.130 38.659 38.460 0.116 0.000 1.147 105 Y HN 0.006 nan 8.280 nan 0.000 0.515 106 A N 1.970 124.919 122.820 0.215 0.000 2.293 106 A HA 0.406 4.725 4.320 -0.001 0.000 0.302 106 A C -0.358 177.352 177.584 0.211 0.000 1.119 106 A CA -0.747 51.393 52.037 0.171 0.000 0.823 106 A CB 0.457 19.511 19.000 0.089 0.000 1.097 106 A HN 0.882 nan 8.150 nan 0.000 0.491 107 C N 4.176 123.610 119.300 0.223 0.000 2.627 107 C HA 0.387 4.846 4.460 -0.001 0.000 0.404 107 C C -0.643 174.449 174.990 0.169 0.000 1.340 107 C CA -1.279 57.901 59.018 0.270 0.000 1.758 107 C CB -0.326 27.657 27.740 0.404 0.000 2.501 107 C HN 0.718 nan 8.230 nan 0.000 0.588 108 P HA -0.073 nan 4.420 nan 0.000 0.218 108 P C 0.503 177.820 177.300 0.029 0.000 1.148 108 P CA 0.856 64.003 63.100 0.077 0.000 0.822 108 P CB -0.293 31.451 31.700 0.074 0.000 0.784 109 V N 2.644 122.554 119.914 -0.007 0.000 2.540 109 V HA -0.081 4.038 4.120 -0.001 0.000 0.297 109 V C 2.086 178.142 176.094 -0.063 0.000 1.024 109 V CA 0.472 62.701 62.300 -0.117 0.000 1.105 109 V CB 0.253 31.822 31.823 -0.423 0.000 0.938 109 V HN 0.144 nan 8.190 nan 0.000 0.482 110 E N 3.990 124.161 120.200 -0.049 0.000 2.038 110 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 110 E C 2.227 178.817 176.600 -0.017 0.000 1.000 110 E CA 2.074 58.461 56.400 -0.022 0.000 0.803 110 E CB -0.010 29.679 29.700 -0.018 0.000 0.750 110 E HN 0.913 nan 8.360 nan 0.000 0.448 111 S N -0.352 115.327 115.700 -0.035 0.000 2.419 111 S HA -0.104 4.365 4.470 -0.001 0.000 0.233 111 S C 1.492 176.103 174.600 0.018 0.000 1.016 111 S CA 0.626 58.820 58.200 -0.011 0.000 0.974 111 S CB -0.732 62.459 63.200 -0.014 0.000 0.786 111 S HN 0.313 nan 8.310 nan 0.000 0.492 112 C N 2.696 122.002 119.300 0.010 0.000 2.415 112 C HA 0.481 4.941 4.460 -0.001 0.000 0.369 112 C C 0.160 175.213 174.990 0.105 0.000 1.279 112 C CA -0.746 58.341 59.018 0.114 0.000 1.886 112 C CB -0.221 27.664 27.740 0.241 0.000 2.468 112 C HN 0.440 nan 8.230 nan 0.000 0.553 113 D N 4.006 124.462 120.400 0.092 0.000 2.593 113 D HA 0.132 4.771 4.640 -0.001 0.000 0.241 113 D C 0.386 176.694 176.300 0.012 0.000 1.257 113 D CA -0.133 53.895 54.000 0.047 0.000 0.828 113 D CB 0.213 41.027 40.800 0.023 0.000 1.049 113 D HN 0.528 nan 8.370 nan 0.000 0.490 114 R N 0.972 121.488 120.500 0.025 0.000 2.582 114 R HA 0.426 4.766 4.340 -0.001 0.000 0.271 114 R C 0.575 176.769 176.300 -0.177 0.000 1.078 114 R CA 0.018 56.029 56.100 -0.148 0.000 1.127 114 R CB 1.239 31.400 30.300 -0.232 0.000 1.038 114 R HN 0.052 nan 8.270 nan 0.000 0.500 115 R N 1.451 121.704 120.500 -0.412 0.000 2.725 115 R HA 0.514 4.853 4.340 -0.001 0.000 0.277 115 R C -0.914 175.055 176.300 -0.552 0.000 0.987 115 R CA -0.619 55.333 56.100 -0.247 0.000 0.901 115 R CB 1.654 31.881 30.300 -0.121 0.000 1.207 115 R HN 0.321 nan 8.270 nan 0.000 0.463 116 F N -0.907 119.060 119.950 0.028 0.000 2.603 116 F HA 0.354 4.880 4.527 -0.001 0.000 0.317 116 F C 1.119 176.993 175.800 0.125 0.000 1.066 116 F CA -0.664 57.360 58.000 0.040 0.000 0.941 116 F CB 2.243 41.244 39.000 0.001 0.000 1.291 116 F HN 0.429 nan 8.300 nan 0.000 0.472 117 S N 0.298 116.166 115.700 0.280 0.000 2.311 117 S HA -0.001 4.468 4.470 -0.001 0.000 0.209 117 S C 0.530 175.309 174.600 0.298 0.000 1.029 117 S CA 0.438 58.775 58.200 0.228 0.000 0.968 117 S CB -0.225 63.057 63.200 0.137 0.000 0.946 117 S HN 0.567 nan 8.310 nan 0.000 0.450 118 R N 1.839 122.430 120.500 0.151 0.000 2.404 118 R HA 0.468 4.807 4.340 -0.001 0.000 0.291 118 R C 1.023 177.143 176.300 -0.300 0.000 1.025 118 R CA 0.287 56.387 56.100 -0.001 0.000 0.991 118 R CB 0.616 30.912 30.300 -0.007 0.000 1.053 118 R HN 0.290 nan 8.270 nan 0.000 0.479 119 S N 1.334 116.564 115.700 -0.783 0.000 2.400 119 S HA -0.245 4.224 4.470 -0.001 0.000 0.232 119 S C 1.362 175.698 174.600 -0.441 0.000 1.025 119 S CA 1.357 58.961 58.200 -0.993 0.000 0.993 119 S CB -0.496 62.063 63.200 -1.068 0.000 0.808 119 S HN 0.874 nan 8.310 nan 0.000 0.478 120 D N 1.641 121.872 120.400 -0.281 0.000 2.265 120 D HA -0.212 4.427 4.640 -0.001 0.000 0.208 120 D C 1.545 177.722 176.300 -0.204 0.000 0.977 120 D CA 1.234 55.123 54.000 -0.185 0.000 0.871 120 D CB -0.433 40.297 40.800 -0.116 0.000 0.925 120 D HN 0.652 nan 8.370 nan 0.000 0.485 121 E N -0.160 119.894 120.200 -0.244 0.000 2.107 121 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 121 E C 2.164 178.352 176.600 -0.687 0.000 0.982 121 E CA 0.208 56.405 56.400 -0.338 0.000 0.809 121 E CB -0.021 29.584 29.700 -0.159 0.000 0.756 121 E HN 0.184 nan 8.360 nan 0.000 0.459 122 L N 0.891 121.761 121.223 -0.588 0.000 2.109 122 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 122 L C 2.162 178.887 176.870 -0.242 0.000 1.086 122 L CA 1.704 56.246 54.840 -0.496 0.000 0.760 122 L CB -0.443 41.503 42.059 -0.188 0.000 0.910 122 L HN -0.011 nan 8.230 nan 0.000 0.437 123 T N -0.473 113.960 114.554 -0.202 0.000 2.746 123 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 123 T C 1.992 176.628 174.700 -0.108 0.000 1.039 123 T CA 1.679 63.709 62.100 -0.118 0.000 1.142 123 T CB -0.218 68.589 68.868 -0.102 0.000 0.866 123 T HN 0.345 nan 8.240 nan 0.000 0.444 124 R N -0.071 120.345 120.500 -0.139 0.000 2.062 124 R HA -0.142 4.197 4.340 -0.001 0.000 0.231 124 R C 2.450 178.683 176.300 -0.111 0.000 1.136 124 R CA 1.812 57.851 56.100 -0.101 0.000 0.948 124 R CB -0.407 29.834 30.300 -0.098 0.000 0.845 124 R HN 0.536 nan 8.270 nan 0.000 0.430 125 H N 0.123 119.021 119.070 -0.286 0.000 2.387 125 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 125 H C 1.806 177.029 175.328 -0.174 0.000 1.099 125 H CA 1.976 57.874 56.048 -0.251 0.000 1.315 125 H CB -0.185 29.284 29.762 -0.488 0.000 1.380 125 H HN 0.255 nan 8.280 nan 0.000 0.513 126 I N 0.963 121.416 120.570 -0.195 0.000 2.530 126 I HA -0.215 3.955 4.170 -0.001 0.000 0.257 126 I C 1.921 177.940 176.117 -0.163 0.000 1.179 126 I CA 1.196 62.422 61.300 -0.123 0.000 1.440 126 I CB -0.399 37.612 38.000 0.018 0.000 1.087 126 I HN 0.284 nan 8.210 nan 0.000 0.440 127 R N 0.159 120.559 120.500 -0.167 0.000 2.237 127 R HA -0.059 4.280 4.340 -0.001 0.000 0.219 127 R C 2.273 178.479 176.300 -0.157 0.000 1.080 127 R CA 1.584 57.617 56.100 -0.111 0.000 0.995 127 R CB -0.656 29.611 30.300 -0.056 0.000 0.875 127 R HN 0.562 nan 8.270 nan 0.000 0.462 128 I N -1.643 118.732 120.570 -0.324 0.000 2.676 128 I HA -0.157 4.012 4.170 -0.001 0.000 0.259 128 I C 1.474 177.424 176.117 -0.278 0.000 1.194 128 I CA 1.486 62.587 61.300 -0.332 0.000 1.473 128 I CB -0.196 37.524 38.000 -0.468 0.000 1.096 128 I HN 0.051 nan 8.210 nan 0.000 0.443 129 H N 1.103 120.099 119.070 -0.123 0.000 2.486 129 H HA 0.064 4.619 4.556 -0.001 0.000 0.287 129 H C 2.470 177.771 175.328 -0.045 0.000 1.010 129 H CA 1.852 57.858 56.048 -0.070 0.000 1.324 129 H CB -0.258 29.468 29.762 -0.060 0.000 1.446 129 H HN 0.526 nan 8.280 nan 0.000 0.537 130 T N -2.577 112.012 114.554 0.058 0.000 3.067 130 T HA 0.162 4.511 4.350 -0.001 0.000 0.257 130 T C 1.787 176.488 174.700 0.001 0.000 1.105 130 T CA 0.877 62.992 62.100 0.025 0.000 1.104 130 T CB -0.130 68.744 68.868 0.009 0.000 0.925 130 T HN 0.472 nan 8.240 nan 0.000 0.498 131 G N 1.124 109.916 108.800 -0.014 0.000 2.155 131 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.257 131 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.257 131 G C -0.145 174.740 174.900 -0.025 0.000 0.983 131 G CA 0.319 45.406 45.100 -0.022 0.000 0.676 131 G HN 0.865 nan 8.290 nan 0.000 0.528 132 Q N 0.342 120.127 119.800 -0.024 0.000 2.297 132 Q HA 0.410 4.750 4.340 -0.001 0.000 0.267 132 Q C -0.068 175.927 176.000 -0.009 0.000 1.006 132 Q CA 0.265 56.053 55.803 -0.026 0.000 0.896 132 Q CB 0.183 28.903 28.738 -0.029 0.000 1.186 132 Q HN 0.385 nan 8.270 nan 0.000 0.392 133 K N 5.819 126.207 120.400 -0.020 0.000 2.687 133 K HA 0.252 4.571 4.320 -0.001 0.000 0.197 133 K C -2.242 174.334 176.600 -0.040 0.000 1.049 133 K CA -1.556 54.741 56.287 0.017 0.000 1.030 133 K CB 1.568 34.059 32.500 -0.015 0.000 1.261 133 K HN 0.426 nan 8.250 nan 0.000 0.565 134 P HA -0.019 nan 4.420 nan 0.000 0.242 134 P C -0.655 176.244 177.300 -0.669 0.000 1.197 134 P CA 0.464 63.296 63.100 -0.447 0.000 0.765 134 P CB 0.094 31.405 31.700 -0.649 0.000 0.936 135 F N 0.126 120.120 119.950 0.074 0.000 2.403 135 F HA 0.423 4.950 4.527 -0.001 0.000 0.355 135 F C 0.633 176.541 175.800 0.180 0.000 1.119 135 F CA -0.888 57.181 58.000 0.116 0.000 1.007 135 F CB 1.371 40.448 39.000 0.127 0.000 1.194 135 F HN -0.270 nan 8.300 nan 0.000 0.443 136 Q N 2.607 122.556 119.800 0.249 0.000 2.282 136 Q HA 0.418 4.758 4.340 -0.001 0.000 0.260 136 Q C -0.907 175.249 176.000 0.260 0.000 0.964 136 Q CA -0.783 55.153 55.803 0.221 0.000 0.880 136 Q CB 1.942 30.739 28.738 0.099 0.000 1.286 136 Q HN 0.863 nan 8.270 nan 0.000 0.445 137 C N 6.009 125.503 119.300 0.323 0.000 2.442 137 C HA 0.280 4.739 4.460 -0.001 0.000 0.362 137 C C 1.597 176.706 174.990 0.199 0.000 1.242 137 C CA -0.483 58.733 59.018 0.331 0.000 1.741 137 C CB -0.706 27.366 27.740 0.552 0.000 2.378 137 C HN 1.042 nan 8.230 nan 0.000 0.549 138 R N 4.368 124.951 120.500 0.139 0.000 2.357 138 R HA -0.036 4.303 4.340 -0.001 0.000 0.202 138 R C 1.010 177.329 176.300 0.032 0.000 1.047 138 R CA 1.245 57.389 56.100 0.075 0.000 1.034 138 R CB -0.244 30.091 30.300 0.059 0.000 0.875 138 R HN 0.786 nan 8.270 nan 0.000 0.473 139 I N 0.622 121.201 120.570 0.014 0.000 2.556 139 I HA -0.112 4.057 4.170 -0.001 0.000 0.251 139 I C 2.031 178.071 176.117 -0.128 0.000 1.105 139 I CA 0.621 61.844 61.300 -0.128 0.000 1.436 139 I CB 0.105 37.892 38.000 -0.355 0.000 1.139 139 I HN 0.367 nan 8.210 nan 0.000 0.438 140 C N -1.017 118.267 119.300 -0.027 0.000 3.183 140 C HA 0.443 4.902 4.460 -0.001 0.000 0.285 140 C C 1.291 176.336 174.990 0.092 0.000 1.313 140 C CA -0.552 58.502 59.018 0.060 0.000 1.711 140 C CB 0.315 28.190 27.740 0.225 0.000 2.135 140 C HN 0.583 nan 8.230 nan 0.000 0.651 141 M N -0.219 119.437 119.600 0.093 0.000 2.907 141 M HA -0.169 4.310 4.480 -0.001 0.000 0.186 141 M C 0.432 176.756 176.300 0.041 0.000 0.631 141 M CA 1.036 56.374 55.300 0.064 0.000 0.700 141 M CB -2.006 30.612 32.600 0.029 0.000 2.523 141 M HN 0.768 nan 8.290 nan 0.000 0.323 142 R N 0.860 121.395 120.500 0.059 0.000 2.641 142 R HA 0.390 4.729 4.340 -0.001 0.000 0.269 142 R C -0.234 175.942 176.300 -0.206 0.000 1.074 142 R CA 0.064 56.092 56.100 -0.120 0.000 1.133 142 R CB 0.539 30.716 30.300 -0.205 0.000 1.029 142 R HN 0.473 nan 8.270 nan 0.000 0.488 143 N N 1.275 119.731 118.700 -0.407 0.000 2.417 143 N HA 0.381 5.121 4.740 -0.001 0.000 0.300 143 N C -1.558 173.545 175.510 -0.677 0.000 1.102 143 N CA -0.406 52.458 53.050 -0.309 0.000 0.886 143 N CB 1.257 39.647 38.487 -0.163 0.000 1.203 143 N HN 0.268 nan 8.380 nan 0.000 0.496 144 F N -0.629 119.363 119.950 0.070 0.000 2.588 144 F HA 0.273 4.800 4.527 -0.001 0.000 0.314 144 F C 1.315 177.233 175.800 0.197 0.000 1.069 144 F CA -0.852 57.209 58.000 0.101 0.000 0.931 144 F CB 1.883 40.941 39.000 0.097 0.000 1.260 144 F HN 0.506 nan 8.300 nan 0.000 0.465 145 S N 0.669 116.567 115.700 0.331 0.000 2.461 145 S HA 0.199 4.668 4.470 -0.001 0.000 0.228 145 S C 0.466 175.264 174.600 0.331 0.000 1.005 145 S CA 0.278 58.642 58.200 0.273 0.000 0.942 145 S CB -0.128 63.166 63.200 0.156 0.000 0.776 145 S HN 0.611 nan 8.310 nan 0.000 0.514 146 R N 0.515 121.142 120.500 0.213 0.000 2.725 146 R HA 0.426 4.765 4.340 -0.001 0.000 0.277 146 R C 0.700 176.666 176.300 -0.557 0.000 0.987 146 R CA 0.165 56.144 56.100 -0.202 0.000 0.901 146 R CB 1.601 31.734 30.300 -0.279 0.000 1.207 146 R HN 0.280 nan 8.270 nan 0.000 0.463 147 S N 0.349 115.345 115.700 -1.173 0.000 2.383 147 S HA -0.184 4.285 4.470 -0.001 0.000 0.227 147 S C 1.326 175.668 174.600 -0.430 0.000 1.026 147 S CA 1.592 59.207 58.200 -0.976 0.000 0.981 147 S CB -0.220 62.419 63.200 -0.935 0.000 0.818 147 S HN 0.785 nan 8.310 nan 0.000 0.472 148 D N 1.085 121.250 120.400 -0.391 0.000 2.183 148 D HA -0.180 4.459 4.640 -0.001 0.000 0.203 148 D C 1.498 177.718 176.300 -0.132 0.000 0.969 148 D CA 1.206 55.058 54.000 -0.247 0.000 0.842 148 D CB -0.870 39.772 40.800 -0.263 0.000 0.957 148 D HN 0.452 nan 8.370 nan 0.000 0.484 149 H N -0.174 118.791 119.070 -0.174 0.000 2.502 149 H HA 0.108 4.663 4.556 -0.001 0.000 0.283 149 H C 1.992 177.097 175.328 -0.371 0.000 1.015 149 H CA 0.385 56.325 56.048 -0.180 0.000 1.298 149 H CB -0.035 29.677 29.762 -0.085 0.000 1.411 149 H HN 0.209 nan 8.280 nan 0.000 0.556 150 L N 0.136 121.191 121.223 -0.280 0.000 2.131 150 L HA -0.030 4.309 4.340 -0.001 0.000 0.206 150 L C 2.025 178.791 176.870 -0.173 0.000 1.087 150 L CA 1.476 56.064 54.840 -0.420 0.000 0.767 150 L CB -0.662 41.315 42.059 -0.137 0.000 0.917 150 L HN -0.003 nan 8.230 nan 0.000 0.441 151 T N -0.551 113.939 114.554 -0.106 0.000 2.684 151 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 151 T C 1.760 176.436 174.700 -0.040 0.000 1.036 151 T CA 2.169 64.239 62.100 -0.049 0.000 1.148 151 T CB -0.671 68.173 68.868 -0.039 0.000 0.863 151 T HN 0.698 nan 8.240 nan 0.000 0.436 152 T N -0.065 114.468 114.554 -0.035 0.000 2.951 152 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 152 T C 1.791 176.445 174.700 -0.076 0.000 1.073 152 T CA 1.573 63.662 62.100 -0.019 0.000 1.134 152 T CB -0.556 68.324 68.868 0.021 0.000 0.884 152 T HN 0.590 nan 8.240 nan 0.000 0.479 153 H N 1.644 120.578 119.070 -0.226 0.000 2.321 153 H HA 0.113 4.669 4.556 -0.001 0.000 0.300 153 H C 1.944 177.133 175.328 -0.231 0.000 1.087 153 H CA 1.634 57.512 56.048 -0.283 0.000 1.319 153 H CB -0.714 28.692 29.762 -0.595 0.000 1.379 153 H HN 0.385 nan 8.280 nan 0.000 0.501 154 I N 0.514 120.900 120.570 -0.307 0.000 2.423 154 I HA -0.266 3.903 4.170 -0.001 0.000 0.254 154 I C 2.262 178.266 176.117 -0.188 0.000 1.151 154 I CA 1.272 62.467 61.300 -0.175 0.000 1.421 154 I CB -0.310 37.718 38.000 0.046 0.000 1.079 154 I HN 0.321 nan 8.210 nan 0.000 0.431 155 R N 0.265 120.665 120.500 -0.167 0.000 2.241 155 R HA -0.121 4.218 4.340 -0.001 0.000 0.224 155 R C 2.251 178.458 176.300 -0.154 0.000 1.101 155 R CA 1.716 57.751 56.100 -0.108 0.000 0.995 155 R CB -0.580 29.689 30.300 -0.052 0.000 0.870 155 R HN 0.540 nan 8.270 nan 0.000 0.463 156 T N -2.179 112.187 114.554 -0.313 0.000 3.023 156 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 156 T C 1.509 176.043 174.700 -0.276 0.000 1.093 156 T CA 0.784 62.695 62.100 -0.316 0.000 1.129 156 T CB -0.074 68.545 68.868 -0.415 0.000 0.899 156 T HN 0.258 nan 8.240 nan 0.000 0.491 157 H N 1.760 120.744 119.070 -0.143 0.000 2.344 157 H HA 0.112 4.668 4.556 -0.001 0.000 0.307 157 H C 2.917 178.210 175.328 -0.057 0.000 1.057 157 H CA 2.024 58.020 56.048 -0.086 0.000 1.373 157 H CB -0.782 28.933 29.762 -0.079 0.000 1.421 157 H HN 0.624 nan 8.280 nan 0.000 0.532 158 T N -2.201 112.396 114.554 0.072 0.000 3.023 158 T HA 0.115 4.464 4.350 -0.001 0.000 0.266 158 T C 1.808 176.504 174.700 -0.007 0.000 1.093 158 T CA 1.154 63.269 62.100 0.025 0.000 1.129 158 T CB -0.273 68.603 68.868 0.014 0.000 0.899 158 T HN 0.558 nan 8.240 nan 0.000 0.491 159 G N 1.301 110.086 108.800 -0.026 0.000 2.159 159 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.256 159 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.256 159 G C -0.169 174.704 174.900 -0.044 0.000 0.977 159 G CA 0.271 45.348 45.100 -0.038 0.000 0.652 159 G HN 0.885 nan 8.290 nan 0.000 0.531 160 E N 0.764 120.939 120.200 -0.041 0.000 2.415 160 E HA 0.365 4.714 4.350 -0.001 0.000 0.263 160 E C -0.011 176.559 176.600 -0.050 0.000 0.995 160 E CA 0.194 56.565 56.400 -0.050 0.000 0.915 160 E CB 0.139 29.811 29.700 -0.047 0.000 0.951 160 E HN 0.352 nan 8.360 nan 0.000 0.449 161 K N 5.873 126.230 120.400 -0.071 0.000 2.701 161 K HA 0.217 4.536 4.320 -0.001 0.000 0.212 161 K C -2.202 174.321 176.600 -0.128 0.000 1.035 161 K CA -1.523 54.729 56.287 -0.058 0.000 1.048 161 K CB 1.693 34.151 32.500 -0.071 0.000 1.234 161 K HN 0.335 nan 8.250 nan 0.000 0.540 162 P HA -0.017 nan 4.420 nan 0.000 0.241 162 P C -0.517 176.359 177.300 -0.706 0.000 1.191 162 P CA 0.436 63.207 63.100 -0.548 0.000 0.771 162 P CB 0.127 31.354 31.700 -0.788 0.000 0.929 163 F N 0.660 120.651 119.950 0.069 0.000 2.375 163 F HA 0.589 5.116 4.527 -0.000 0.000 0.361 163 F C 0.617 176.514 175.800 0.161 0.000 1.117 163 F CA -1.490 56.575 58.000 0.109 0.000 1.037 163 F CB 0.819 39.893 39.000 0.123 0.000 1.192 163 F HN -0.197 nan 8.300 nan 0.000 0.452 164 A N 2.130 125.091 122.820 0.234 0.000 2.305 164 A HA 0.513 4.832 4.320 -0.001 0.000 0.322 164 A C -0.397 177.328 177.584 0.235 0.000 1.187 164 A CA -0.752 51.400 52.037 0.192 0.000 0.825 164 A CB 0.717 19.767 19.000 0.083 0.000 1.164 164 A HN 0.937 nan 8.150 nan 0.000 0.498 165 C N 2.279 121.748 119.300 0.281 0.000 2.648 165 C HA 0.152 4.611 4.460 -0.001 0.000 0.419 165 C C 1.165 176.265 174.990 0.183 0.000 1.352 165 C CA -0.137 59.067 59.018 0.310 0.000 1.816 165 C CB -0.910 27.129 27.740 0.499 0.000 2.598 165 C HN 0.885 nan 8.230 nan 0.000 0.598 166 D N 3.166 123.648 120.400 0.138 0.000 2.219 166 D HA -0.087 4.552 4.640 -0.001 0.000 0.205 166 D C 1.861 178.169 176.300 0.014 0.000 0.970 166 D CA 1.329 55.369 54.000 0.068 0.000 0.851 166 D CB 0.193 41.025 40.800 0.054 0.000 0.943 166 D HN 0.606 nan 8.370 nan 0.000 0.488 167 I N 0.432 120.984 120.570 -0.029 0.000 2.385 167 I HA -0.101 4.068 4.170 -0.001 0.000 0.244 167 I C 2.507 178.524 176.117 -0.167 0.000 1.089 167 I CA 0.779 61.960 61.300 -0.199 0.000 1.410 167 I CB -1.039 36.607 38.000 -0.589 0.000 1.117 167 I HN 0.148 nan 8.210 nan 0.000 0.429 168 C N -0.445 118.817 119.300 -0.064 0.000 3.228 168 C HA 0.621 5.081 4.460 -0.001 0.000 0.290 168 C C 1.759 176.798 174.990 0.081 0.000 1.301 168 C CA 0.115 59.160 59.018 0.046 0.000 1.703 168 C CB -0.106 27.757 27.740 0.205 0.000 2.141 168 C HN 0.694 nan 8.230 nan 0.000 0.656 169 G N 1.402 110.260 108.800 0.097 0.000 2.162 169 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 169 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 169 G C 0.238 175.162 174.900 0.039 0.000 0.976 169 G CA 0.430 45.569 45.100 0.065 0.000 0.655 169 G HN 0.958 nan 8.290 nan 0.000 0.533 170 R N 0.891 121.421 120.500 0.051 0.000 2.489 170 R HA 0.396 4.735 4.340 -0.001 0.000 0.287 170 R C 0.397 176.555 176.300 -0.236 0.000 1.053 170 R CA 0.145 56.162 56.100 -0.138 0.000 1.036 170 R CB 0.255 30.410 30.300 -0.242 0.000 0.966 170 R HN 0.322 nan 8.270 nan 0.000 0.432 171 K N 3.548 123.715 120.400 -0.388 0.000 2.118 171 K HA 0.331 4.650 4.320 -0.001 0.000 0.267 171 K C -0.993 175.188 176.600 -0.698 0.000 0.991 171 K CA -0.271 55.821 56.287 -0.324 0.000 0.916 171 K CB 1.020 33.414 32.500 -0.177 0.000 1.041 171 K HN 0.317 nan 8.250 nan 0.000 0.455 172 F N -0.702 119.273 119.950 0.042 0.000 2.599 172 F HA 0.321 4.847 4.527 -0.001 0.000 0.311 172 F C 0.735 176.636 175.800 0.169 0.000 1.076 172 F CA -0.926 57.121 58.000 0.078 0.000 0.937 172 F CB 1.782 40.833 39.000 0.084 0.000 1.282 172 F HN 0.588 nan 8.300 nan 0.000 0.460 173 A N 1.592 124.597 122.820 0.309 0.000 2.067 173 A HA 0.194 4.513 4.320 -0.001 0.000 0.217 173 A C 0.807 178.625 177.584 0.390 0.000 1.156 173 A CA 0.824 53.007 52.037 0.243 0.000 0.683 173 A CB -0.076 18.990 19.000 0.110 0.000 0.808 173 A HN 0.627 nan 8.150 nan 0.000 0.455 174 R N -0.951 119.750 120.500 0.335 0.000 2.750 174 R HA 0.345 4.685 4.340 -0.001 0.000 0.281 174 R C 0.914 177.046 176.300 -0.279 0.000 0.972 174 R CA 0.356 56.496 56.100 0.066 0.000 0.912 174 R CB 1.533 31.828 30.300 -0.009 0.000 1.187 174 R HN 0.326 nan 8.270 nan 0.000 0.464 175 S N 0.183 115.325 115.700 -0.930 0.000 2.402 175 S HA -0.165 4.305 4.470 -0.001 0.000 0.229 175 S C 1.250 175.605 174.600 -0.408 0.000 1.021 175 S CA 1.440 59.081 58.200 -0.932 0.000 0.974 175 S CB -0.188 62.392 63.200 -1.033 0.000 0.800 175 S HN 0.775 nan 8.310 nan 0.000 0.484 176 D N 1.644 121.866 120.400 -0.297 0.000 2.224 176 D HA -0.149 4.491 4.640 -0.001 0.000 0.205 176 D C 1.575 177.745 176.300 -0.217 0.000 0.965 176 D CA 0.949 54.828 54.000 -0.203 0.000 0.852 176 D CB -0.450 40.267 40.800 -0.139 0.000 0.947 176 D HN 0.579 nan 8.370 nan 0.000 0.494 177 E N 0.369 120.428 120.200 -0.234 0.000 2.106 177 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 177 E C 2.354 178.501 176.600 -0.756 0.000 0.984 177 E CA 0.335 56.539 56.400 -0.327 0.000 0.806 177 E CB 0.029 29.659 29.700 -0.116 0.000 0.750 177 E HN 0.145 nan 8.360 nan 0.000 0.458 178 R N 1.622 121.700 120.500 -0.703 0.000 2.075 178 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 178 R C 2.217 178.336 176.300 -0.301 0.000 1.126 178 R CA 1.353 57.050 56.100 -0.671 0.000 0.963 178 R CB -0.070 30.154 30.300 -0.127 0.000 0.858 178 R HN 0.004 nan 8.270 nan 0.000 0.435 179 K N 0.574 120.838 120.400 -0.226 0.000 2.057 179 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 179 K C 2.213 178.733 176.600 -0.134 0.000 1.049 179 K CA 1.549 57.753 56.287 -0.138 0.000 0.931 179 K CB -0.193 32.230 32.500 -0.127 0.000 0.714 179 K HN 0.045 nan 8.250 nan 0.000 0.440 180 R N -0.439 119.960 120.500 -0.168 0.000 2.115 180 R HA -0.181 4.158 4.340 -0.001 0.000 0.230 180 R C 2.264 178.485 176.300 -0.132 0.000 1.111 180 R CA 1.801 57.820 56.100 -0.134 0.000 0.976 180 R CB -0.249 29.977 30.300 -0.125 0.000 0.870 180 R HN 0.454 nan 8.270 nan 0.000 0.445 181 H N -0.474 118.424 119.070 -0.287 0.000 2.343 181 H HA 0.044 4.599 4.556 -0.001 0.000 0.303 181 H C 1.554 176.798 175.328 -0.140 0.000 1.068 181 H CA 2.187 58.101 56.048 -0.223 0.000 1.359 181 H CB -0.200 29.360 29.762 -0.337 0.000 1.402 181 H HN 0.044 nan 8.280 nan 0.000 0.515 182 T N 1.495 115.952 114.554 -0.161 0.000 2.721 182 T HA -0.254 4.095 4.350 -0.001 0.000 0.268 182 T C 1.677 176.303 174.700 -0.123 0.000 1.038 182 T CA 2.014 64.078 62.100 -0.061 0.000 1.145 182 T CB -0.270 68.640 68.868 0.070 0.000 0.858 182 T HN 0.665 nan 8.240 nan 0.000 0.459 183 K N 1.984 122.292 120.400 -0.155 0.000 2.442 183 K HA 0.043 4.362 4.320 -0.001 0.000 0.198 183 K C 2.179 178.675 176.600 -0.173 0.000 1.042 183 K CA 0.943 57.158 56.287 -0.119 0.000 0.958 183 K CB -0.781 31.666 32.500 -0.088 0.000 0.766 183 K HN 0.592 nan 8.250 nan 0.000 0.474 184 I N -1.638 118.727 120.570 -0.341 0.000 3.001 184 I HA -0.087 4.082 4.170 -0.001 0.000 0.268 184 I C 1.171 177.104 176.117 -0.305 0.000 1.267 184 I CA 0.662 61.760 61.300 -0.336 0.000 1.472 184 I CB -0.445 37.312 38.000 -0.404 0.000 1.089 184 I HN 0.091 nan 8.210 nan 0.000 0.468 185 H N 1.745 120.740 119.070 -0.126 0.000 2.551 185 H HA 0.365 4.921 4.556 -0.001 0.000 0.266 185 H C 0.648 175.949 175.328 -0.045 0.000 0.977 185 H CA 0.263 56.268 56.048 -0.072 0.000 1.163 185 H CB 0.049 29.773 29.762 -0.062 0.000 1.381 185 H HN 0.364 nan 8.280 nan 0.000 0.581 186 L N 1.574 122.819 121.223 0.036 0.000 2.360 186 L HA 0.451 4.790 4.340 -0.001 0.000 0.271 186 L C 0.749 177.620 176.870 0.002 0.000 1.057 186 L CA -0.469 54.382 54.840 0.020 0.000 0.803 186 L CB 1.456 43.515 42.059 0.001 0.000 1.207 186 L HN 0.183 nan 8.230 nan 0.000 0.445 187 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 56.099 56.100 -0.001 0.000 0.921 187 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535