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 3f75_1_P DATA FIRST_RESID 108 DATA SEQUENCE WKEAHFQDAF SSFQAMYAKS YATEEEKQRR YAIFKNNLVY IHTHNQQGYS DATA SEQUENCE YSLKMNHFGD LSRDEFRRKY LGFKK 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 108 W HA 0.000 nan 4.660 nan 0.000 0.000 108 W C 0.000 176.447 176.519 -0.119 0.000 0.000 108 W CA 0.000 57.157 57.345 -0.313 0.000 0.000 108 W CB 0.000 29.030 29.460 -0.716 0.000 0.000 109 K N 0.756 121.258 120.400 0.169 0.000 2.098 109 K HA 0.171 4.490 4.320 -0.001 0.000 0.244 109 K C 1.020 177.785 176.600 0.276 0.000 1.014 109 K CA -0.422 55.980 56.287 0.192 0.000 0.917 109 K CB 1.255 33.836 32.500 0.135 0.000 1.072 109 K HN 0.484 nan 8.250 nan 0.000 0.477 110 E N 1.490 121.882 120.200 0.319 0.000 2.085 110 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 110 E C 1.598 178.400 176.600 0.336 0.000 0.994 110 E CA 1.991 58.636 56.400 0.407 0.000 0.801 110 E CB -0.203 29.667 29.700 0.283 0.000 0.743 110 E HN 0.641 nan 8.360 nan 0.000 0.453 111 A N 0.491 123.436 122.820 0.208 0.000 1.978 111 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 111 A C 2.272 179.923 177.584 0.112 0.000 1.170 111 A CA 1.883 54.006 52.037 0.142 0.000 0.636 111 A CB -1.024 18.034 19.000 0.096 0.000 0.810 111 A HN 0.597 nan 8.150 nan 0.000 0.448 112 H N -1.444 117.618 119.070 -0.013 0.000 2.321 112 H HA -0.150 4.406 4.556 -0.001 0.000 0.300 112 H C 1.818 177.085 175.328 -0.102 0.000 1.087 112 H CA 2.054 57.994 56.048 -0.180 0.000 1.319 112 H CB -0.304 29.197 29.762 -0.435 0.000 1.379 112 H HN 0.444 nan 8.280 nan 0.000 0.501 113 F N 1.637 121.617 119.950 0.051 0.000 2.134 113 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 113 F C 3.020 178.996 175.800 0.293 0.000 1.097 113 F CA 1.311 59.402 58.000 0.151 0.000 1.264 113 F CB -0.615 38.543 39.000 0.263 0.000 1.001 113 F HN 0.251 nan 8.300 nan 0.000 0.479 114 Q N -0.069 119.986 119.800 0.425 0.000 2.084 114 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 114 Q C 1.846 177.938 176.000 0.153 0.000 0.978 114 Q CA 1.629 57.582 55.803 0.249 0.000 0.844 114 Q CB -0.285 28.526 28.738 0.123 0.000 0.898 114 Q HN 0.332 nan 8.270 nan 0.000 0.426 115 D N 0.389 120.823 120.400 0.058 0.000 2.117 115 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 115 D C 1.772 178.071 176.300 -0.002 0.000 0.987 115 D CA 1.364 55.360 54.000 -0.007 0.000 0.829 115 D CB -0.234 40.527 40.800 -0.064 0.000 0.961 115 D HN 0.264 nan 8.370 nan 0.000 0.460 116 A N 0.276 123.079 122.820 -0.029 0.000 1.933 116 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 116 A C 2.050 179.769 177.584 0.225 0.000 1.175 116 A CA 0.920 53.011 52.037 0.091 0.000 0.628 116 A CB -0.844 18.189 19.000 0.055 0.000 0.814 116 A HN 0.228 nan 8.150 nan 0.000 0.444 117 F N 1.194 121.143 119.950 -0.002 0.000 2.206 117 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 117 F C 2.505 178.242 175.800 -0.105 0.000 1.090 117 F CA 1.405 59.191 58.000 -0.357 0.000 1.323 117 F CB -0.394 38.539 39.000 -0.112 0.000 1.028 117 F HN 0.194 nan 8.300 nan 0.000 0.492 118 S N -0.371 115.298 115.700 -0.052 0.000 2.368 118 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 118 S C 2.203 176.727 174.600 -0.126 0.000 1.030 118 S CA 1.443 59.563 58.200 -0.132 0.000 0.999 118 S CB -0.557 62.608 63.200 -0.058 0.000 0.844 118 S HN 0.400 nan 8.310 nan 0.000 0.459 119 S N 1.339 117.006 115.700 -0.055 0.000 2.368 119 S HA -0.083 4.387 4.470 -0.001 0.000 0.225 119 S C 1.535 176.108 174.600 -0.044 0.000 1.030 119 S CA 1.192 59.365 58.200 -0.044 0.000 0.999 119 S CB -0.477 62.725 63.200 0.004 0.000 0.844 119 S HN 0.578 nan 8.310 nan 0.000 0.459 120 F N 2.415 122.278 119.950 -0.145 0.000 2.102 120 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 120 F C 2.432 178.149 175.800 -0.138 0.000 1.105 120 F CA 1.595 59.552 58.000 -0.073 0.000 1.239 120 F CB -0.552 38.332 39.000 -0.194 0.000 0.991 120 F HN 0.157 nan 8.300 nan 0.000 0.474 121 Q N 0.119 119.719 119.800 -0.334 0.000 2.084 121 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 121 Q C 2.486 178.290 176.000 -0.326 0.000 0.978 121 Q CA 1.564 57.122 55.803 -0.409 0.000 0.844 121 Q CB -0.551 27.946 28.738 -0.402 0.000 0.898 121 Q HN 0.574 nan 8.270 nan 0.000 0.426 122 A N 0.966 123.631 122.820 -0.259 0.000 1.873 122 A HA -0.191 4.128 4.320 -0.001 0.000 0.215 122 A C 2.034 179.457 177.584 -0.268 0.000 1.186 122 A CA 1.412 53.318 52.037 -0.218 0.000 0.616 122 A CB -0.570 18.332 19.000 -0.164 0.000 0.823 122 A HN 0.398 nan 8.150 nan 0.000 0.442 123 M N -1.843 117.543 119.600 -0.355 0.000 2.117 123 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 123 M C 1.006 176.914 176.300 -0.653 0.000 1.065 123 M CA 1.734 56.717 55.300 -0.528 0.000 1.114 123 M CB -0.039 32.144 32.600 -0.696 0.000 1.361 123 M HN 0.483 nan 8.290 nan 0.000 0.408 124 Y N -0.237 119.858 120.300 -0.341 0.000 2.507 124 Y HA 0.518 5.067 4.550 -0.002 0.000 0.254 124 Y C 0.997 176.719 175.900 -0.297 0.000 1.171 124 Y CA -0.018 57.883 58.100 -0.331 0.000 1.238 124 Y CB -0.349 37.825 38.460 -0.476 0.000 1.148 124 Y HN 0.363 nan 8.280 nan 0.000 0.525 125 A N 0.390 123.094 122.820 -0.193 0.000 2.745 125 A HA -0.231 4.089 4.320 -0.001 0.000 0.296 125 A C 0.030 177.484 177.584 -0.217 0.000 1.500 125 A CA 0.457 52.387 52.037 -0.179 0.000 0.766 125 A CB -1.812 17.115 19.000 -0.122 0.000 1.030 125 A HN 0.222 nan 8.150 nan 0.000 0.489 126 K N 0.934 121.152 120.400 -0.303 0.000 2.276 126 K HA 0.501 4.820 4.320 -0.001 0.000 0.285 126 K C 0.424 176.696 176.600 -0.546 0.000 1.062 126 K CA 0.588 56.633 56.287 -0.403 0.000 0.918 126 K CB 1.360 33.643 32.500 -0.361 0.000 1.055 126 K HN 0.939 nan 8.250 nan 0.000 0.477 127 S N 2.016 117.325 115.700 -0.652 0.000 2.632 127 S HA 0.710 5.180 4.470 -0.001 0.000 0.289 127 S C -1.165 172.952 174.600 -0.806 0.000 1.115 127 S CA -0.867 56.978 58.200 -0.591 0.000 0.889 127 S CB 0.917 63.964 63.200 -0.256 0.000 1.116 127 S HN 0.428 nan 8.310 nan 0.000 0.486 128 Y N -0.345 119.978 120.300 0.039 0.000 2.421 128 Y HA 0.695 5.244 4.550 -0.001 0.000 0.339 128 Y C 0.906 176.834 175.900 0.048 0.000 0.996 128 Y CA -0.834 57.305 58.100 0.065 0.000 1.046 128 Y CB 1.892 40.416 38.460 0.107 0.000 1.226 128 Y HN 0.895 nan 8.280 nan 0.000 0.445 129 A N 1.460 124.387 122.820 0.179 0.000 2.066 129 A HA 0.089 4.408 4.320 -0.001 0.000 0.218 129 A C 0.903 178.549 177.584 0.103 0.000 1.157 129 A CA 1.583 53.685 52.037 0.108 0.000 0.670 129 A CB -0.439 18.610 19.000 0.082 0.000 0.804 129 A HN 0.694 nan 8.150 nan 0.000 0.453 130 T N -4.846 109.785 114.554 0.129 0.000 2.906 130 T HA 0.514 4.863 4.350 -0.001 0.000 0.295 130 T C 0.250 175.007 174.700 0.096 0.000 1.061 130 T CA -0.120 62.036 62.100 0.093 0.000 1.000 130 T CB 1.828 70.739 68.868 0.072 0.000 1.103 130 T HN -0.024 nan 8.240 nan 0.000 0.486 131 E N 0.753 120.994 120.200 0.067 0.000 2.150 131 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 131 E C 1.873 178.494 176.600 0.035 0.000 0.985 131 E CA 1.897 58.329 56.400 0.054 0.000 0.814 131 E CB -0.148 29.575 29.700 0.040 0.000 0.752 131 E HN 0.879 nan 8.360 nan 0.000 0.466 132 E N 0.152 120.372 120.200 0.033 0.000 2.051 132 E HA -0.280 4.069 4.350 -0.001 0.000 0.192 132 E C 1.941 178.547 176.600 0.009 0.000 0.991 132 E CA 1.507 57.919 56.400 0.020 0.000 0.799 132 E CB -0.256 29.458 29.700 0.023 0.000 0.748 132 E HN 0.177 nan 8.360 nan 0.000 0.449 133 E N 1.253 121.469 120.200 0.028 0.000 2.051 133 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 133 E C 2.021 178.542 176.600 -0.132 0.000 0.991 133 E CA 1.754 58.161 56.400 0.011 0.000 0.799 133 E CB -0.162 29.605 29.700 0.112 0.000 0.748 133 E HN 0.295 nan 8.360 nan 0.000 0.449 134 K N 0.046 120.373 120.400 -0.121 0.000 2.032 134 K HA -0.249 4.071 4.320 -0.001 0.000 0.209 134 K C 2.334 178.841 176.600 -0.154 0.000 1.048 134 K CA 1.856 57.989 56.287 -0.257 0.000 0.927 134 K CB -0.206 32.314 32.500 0.035 0.000 0.712 134 K HN 0.375 nan 8.250 nan 0.000 0.441 135 Q N 0.320 120.083 119.800 -0.061 0.000 2.124 135 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 135 Q C 2.210 178.179 176.000 -0.050 0.000 0.977 135 Q CA 1.330 57.121 55.803 -0.020 0.000 0.850 135 Q CB -0.436 28.305 28.738 0.005 0.000 0.901 135 Q HN 0.250 nan 8.270 nan 0.000 0.429 136 R N 0.599 121.058 120.500 -0.070 0.000 2.073 136 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 136 R C 2.350 178.588 176.300 -0.103 0.000 1.134 136 R CA 1.266 57.323 56.100 -0.072 0.000 0.952 136 R CB 0.019 30.296 30.300 -0.039 0.000 0.850 136 R HN 0.199 nan 8.270 nan 0.000 0.433 137 R N -0.435 119.974 120.500 -0.152 0.000 2.115 137 R HA -0.151 4.188 4.340 -0.001 0.000 0.230 137 R C 2.104 178.292 176.300 -0.186 0.000 1.111 137 R CA 1.063 57.092 56.100 -0.118 0.000 0.976 137 R CB -0.786 29.352 30.300 -0.269 0.000 0.870 137 R HN 0.364 nan 8.270 nan 0.000 0.445 138 Y N 1.640 121.577 120.300 -0.606 0.000 2.181 138 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 138 Y C 2.257 177.880 175.900 -0.462 0.000 1.146 138 Y CA 1.121 58.605 58.100 -1.026 0.000 1.164 138 Y CB -0.513 37.409 38.460 -0.898 0.000 0.982 138 Y HN 0.044 nan 8.280 nan 0.000 0.515 139 A N 0.344 122.927 122.820 -0.394 0.000 1.902 139 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 139 A C 2.364 179.766 177.584 -0.303 0.000 1.181 139 A CA 1.951 53.751 52.037 -0.394 0.000 0.623 139 A CB -1.123 17.741 19.000 -0.227 0.000 0.818 139 A HN 0.541 nan 8.150 nan 0.000 0.443 140 I N -1.842 118.614 120.570 -0.190 0.000 2.179 140 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 140 I C 2.358 178.394 176.117 -0.134 0.000 1.088 140 I CA 1.613 62.836 61.300 -0.128 0.000 1.357 140 I CB -0.391 37.578 38.000 -0.051 0.000 1.051 140 I HN 0.459 nan 8.210 nan 0.000 0.409 141 F N 2.189 121.979 119.950 -0.267 0.000 2.095 141 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 141 F C 2.475 178.129 175.800 -0.243 0.000 1.104 141 F CA 1.824 59.662 58.000 -0.270 0.000 1.232 141 F CB -0.270 38.571 39.000 -0.265 0.000 0.987 141 F HN -0.153 nan 8.300 nan 0.000 0.475 142 K N 0.046 120.213 120.400 -0.389 0.000 2.032 142 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 142 K C 1.845 178.206 176.600 -0.398 0.000 1.048 142 K CA 1.579 57.539 56.287 -0.545 0.000 0.927 142 K CB -0.455 31.516 32.500 -0.881 0.000 0.712 142 K HN 0.291 nan 8.250 nan 0.000 0.441 143 N N 1.173 119.681 118.700 -0.320 0.000 2.104 143 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 143 N C 1.472 176.916 175.510 -0.110 0.000 1.024 143 N CA 1.128 54.065 53.050 -0.188 0.000 0.853 143 N CB -0.475 37.913 38.487 -0.166 0.000 1.008 143 N HN 0.208 nan 8.380 nan 0.000 0.424 144 N N 0.870 119.468 118.700 -0.170 0.000 2.142 144 N HA -0.098 4.641 4.740 -0.001 0.000 0.186 144 N C 1.793 177.272 175.510 -0.051 0.000 1.023 144 N CA 0.348 53.331 53.050 -0.112 0.000 0.852 144 N CB -0.525 37.859 38.487 -0.173 0.000 0.998 144 N HN 0.164 nan 8.380 nan 0.000 0.424 145 L N 1.033 122.125 121.223 -0.219 0.000 2.017 145 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 145 L C 2.049 179.061 176.870 0.238 0.000 1.073 145 L CA 1.252 56.047 54.840 -0.075 0.000 0.745 145 L CB -0.573 41.335 42.059 -0.252 0.000 0.894 145 L HN -0.101 nan 8.230 nan 0.000 0.432 146 V N -1.167 118.887 119.914 0.234 0.000 2.343 146 V HA -0.329 3.790 4.120 -0.001 0.000 0.247 146 V C 2.267 178.483 176.094 0.204 0.000 1.051 146 V CA 1.992 64.444 62.300 0.252 0.000 1.036 146 V CB -0.935 30.980 31.823 0.155 0.000 0.654 146 V HN 0.612 nan 8.190 nan 0.000 0.451 147 Y N 0.562 120.897 120.300 0.057 0.000 2.128 147 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 147 Y C 2.234 178.198 175.900 0.107 0.000 1.154 147 Y CA 1.869 60.005 58.100 0.059 0.000 1.149 147 Y CB -0.224 38.236 38.460 0.001 0.000 0.976 147 Y HN 0.183 nan 8.280 nan 0.000 0.505 148 I N -0.799 119.858 120.570 0.145 0.000 2.142 148 I HA -0.349 3.820 4.170 -0.001 0.000 0.240 148 I C 2.458 178.639 176.117 0.107 0.000 1.078 148 I CA 1.894 63.246 61.300 0.087 0.000 1.343 148 I CB -0.642 37.448 38.000 0.150 0.000 1.046 148 I HN 0.289 nan 8.210 nan 0.000 0.405 149 H N 0.882 120.017 119.070 0.109 0.000 2.319 149 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 149 H C 2.227 177.556 175.328 0.002 0.000 1.092 149 H CA 2.489 58.607 56.048 0.117 0.000 1.302 149 H CB -0.344 29.549 29.762 0.219 0.000 1.373 149 H HN 0.146 nan 8.280 nan 0.000 0.497 150 T N 0.218 114.699 114.554 -0.122 0.000 2.708 150 T HA -0.205 4.145 4.350 -0.001 0.000 0.266 150 T C 1.907 176.489 174.700 -0.197 0.000 1.037 150 T CA 1.459 63.429 62.100 -0.216 0.000 1.146 150 T CB -0.502 68.295 68.868 -0.117 0.000 0.865 150 T HN 0.530 nan 8.240 nan 0.000 0.435 151 H N 1.501 120.404 119.070 -0.278 0.000 2.319 151 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 151 H C 1.930 177.211 175.328 -0.078 0.000 1.092 151 H CA 1.439 57.384 56.048 -0.172 0.000 1.302 151 H CB -0.083 29.458 29.762 -0.369 0.000 1.373 151 H HN 0.198 nan 8.280 nan 0.000 0.497 152 N N 0.792 119.496 118.700 0.007 0.000 2.520 152 N HA -0.092 4.647 4.740 -0.001 0.000 0.185 152 N C 1.406 176.833 175.510 -0.137 0.000 1.068 152 N CA 0.510 53.543 53.050 -0.027 0.000 0.911 152 N CB -0.005 38.490 38.487 0.013 0.000 0.961 152 N HN 0.475 nan 8.380 nan 0.000 0.446 153 Q N -0.009 119.653 119.800 -0.230 0.000 2.425 153 Q HA 0.119 4.458 4.340 -0.001 0.000 0.204 153 Q C 0.999 176.830 176.000 -0.282 0.000 0.933 153 Q CA 0.331 55.983 55.803 -0.252 0.000 0.939 153 Q CB 0.203 28.760 28.738 -0.302 0.000 1.044 153 Q HN 0.507 nan 8.270 nan 0.000 0.513 154 Q N -0.384 119.186 119.800 -0.384 0.000 2.360 154 Q HA 0.213 4.553 4.340 -0.001 0.000 0.202 154 Q C 0.277 175.855 176.000 -0.704 0.000 0.915 154 Q CA 0.317 55.771 55.803 -0.582 0.000 0.943 154 Q CB 0.598 28.870 28.738 -0.776 0.000 1.064 154 Q HN 0.472 nan 8.270 nan 0.000 0.511 155 G N 0.780 109.280 108.800 -0.500 0.000 2.198 155 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.257 155 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.257 155 G C -0.399 174.279 174.900 -0.370 0.000 1.042 155 G CA -0.169 44.715 45.100 -0.360 0.000 0.791 155 G HN 0.224 nan 8.290 nan 0.000 0.502 156 Y N 0.219 120.370 120.300 -0.249 0.000 2.296 156 Y HA 0.405 4.955 4.550 -0.001 0.000 0.343 156 Y C 2.077 177.865 175.900 -0.187 0.000 1.292 156 Y CA 0.243 58.174 58.100 -0.282 0.000 1.490 156 Y CB 0.573 38.673 38.460 -0.600 0.000 1.359 156 Y HN 0.082 nan 8.280 nan 0.000 0.599 157 S N -0.437 115.337 115.700 0.124 0.000 2.481 157 S HA -0.057 4.412 4.470 -0.001 0.000 0.231 157 S C -0.539 174.177 174.600 0.194 0.000 0.996 157 S CA 0.720 59.013 58.200 0.155 0.000 0.942 157 S CB -0.617 62.715 63.200 0.221 0.000 0.768 157 S HN 0.582 nan 8.310 nan 0.000 0.520 158 Y N 0.076 120.464 120.300 0.146 0.000 2.576 158 Y HA 0.781 5.330 4.550 -0.001 0.000 0.346 158 Y C -0.311 175.676 175.900 0.144 0.000 1.018 158 Y CA -1.709 56.456 58.100 0.109 0.000 1.050 158 Y CB 0.809 39.310 38.460 0.069 0.000 1.280 158 Y HN -0.056 nan 8.280 nan 0.000 0.474 159 S N 2.409 118.204 115.700 0.158 0.000 2.718 159 S HA 0.822 5.291 4.470 -0.001 0.000 0.300 159 S C -0.996 173.717 174.600 0.189 0.000 1.117 159 S CA -0.872 57.393 58.200 0.110 0.000 1.002 159 S CB 1.438 64.695 63.200 0.094 0.000 1.092 159 S HN 0.765 nan 8.310 nan 0.000 0.542 160 L N 0.563 121.862 121.223 0.126 0.000 2.319 160 L HA 0.710 5.049 4.340 -0.001 0.000 0.267 160 L C -0.199 176.734 176.870 0.105 0.000 1.011 160 L CA -0.819 54.085 54.840 0.107 0.000 0.818 160 L CB 1.953 44.033 42.059 0.034 0.000 1.316 160 L HN 0.775 nan 8.230 nan 0.000 0.432 161 K N 1.765 122.228 120.400 0.104 0.000 2.523 161 K HA 0.386 4.705 4.320 -0.001 0.000 0.257 161 K C -1.004 175.668 176.600 0.121 0.000 0.932 161 K CA -0.889 55.467 56.287 0.116 0.000 0.812 161 K CB 2.399 34.965 32.500 0.109 0.000 1.326 161 K HN 0.464 nan 8.250 nan 0.000 0.433 162 M N 3.415 123.105 119.600 0.151 0.000 2.246 162 M HA 0.065 4.544 4.480 -0.001 0.000 0.327 162 M C -0.567 175.861 176.300 0.214 0.000 1.090 162 M CA 1.083 56.497 55.300 0.191 0.000 1.087 162 M CB -0.005 32.755 32.600 0.268 0.000 1.587 162 M HN 0.795 nan 8.290 nan 0.000 0.444 163 N N 0.691 119.492 118.700 0.168 0.000 3.449 163 N HA 0.200 4.939 4.740 -0.001 0.000 0.312 163 N C -0.095 175.184 175.510 -0.385 0.000 1.582 163 N CA -0.016 53.009 53.050 -0.041 0.000 0.850 163 N CB -0.054 38.344 38.487 -0.149 0.000 1.822 163 N HN 0.754 nan 8.380 nan 0.000 0.577 164 H N -1.814 116.735 119.070 -0.869 0.000 2.559 164 H HA 0.161 4.717 4.556 -0.001 0.000 0.273 164 H C -0.276 174.731 175.328 -0.536 0.000 1.000 164 H CA 0.358 55.758 56.048 -1.081 0.000 1.195 164 H CB -0.324 28.891 29.762 -0.912 0.000 1.368 164 H HN 0.296 nan 8.280 nan 0.000 0.592 165 F N 1.375 121.384 119.950 0.097 0.000 2.732 165 F HA 0.304 4.830 4.527 -0.002 0.000 0.303 165 F C 2.291 178.082 175.800 -0.015 0.000 1.110 165 F CA 0.055 58.032 58.000 -0.039 0.000 1.355 165 F CB 0.085 38.938 39.000 -0.245 0.000 1.081 165 F HN 0.271 nan 8.300 nan 0.000 0.565 166 G N 0.495 109.458 108.800 0.272 0.000 2.462 166 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.220 166 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.220 166 G C 1.102 176.042 174.900 0.066 0.000 1.121 166 G CA 1.196 46.376 45.100 0.133 0.000 0.758 166 G HN 0.429 nan 8.290 nan 0.000 0.559 167 D N -0.329 120.217 120.400 0.244 0.000 2.427 167 D HA 0.155 4.794 4.640 -0.001 0.000 0.224 167 D C 0.467 176.880 176.300 0.188 0.000 1.157 167 D CA -0.303 53.851 54.000 0.256 0.000 0.828 167 D CB -0.315 40.798 40.800 0.522 0.000 0.974 167 D HN 0.228 nan 8.370 nan 0.000 0.498 168 L N 0.878 122.169 121.223 0.114 0.000 2.334 168 L HA 0.405 4.744 4.340 -0.001 0.000 0.276 168 L C 0.711 177.582 176.870 0.002 0.000 1.014 168 L CA -1.049 53.834 54.840 0.073 0.000 0.815 168 L CB 1.957 44.042 42.059 0.044 0.000 1.268 168 L HN -0.046 nan 8.230 nan 0.000 0.428 169 S N 1.435 117.147 115.700 0.020 0.000 2.645 169 S HA 0.266 4.736 4.470 -0.001 0.000 0.266 169 S C 0.981 175.591 174.600 0.017 0.000 1.258 169 S CA -0.542 57.650 58.200 -0.014 0.000 0.990 169 S CB 1.450 64.649 63.200 -0.002 0.000 0.967 169 S HN 0.757 nan 8.310 nan 0.000 0.556 170 R N 0.430 120.923 120.500 -0.011 0.000 2.091 170 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 170 R C 1.136 177.495 176.300 0.099 0.000 1.136 170 R CA 2.182 58.309 56.100 0.046 0.000 0.959 170 R CB -0.684 29.611 30.300 -0.008 0.000 0.856 170 R HN 0.758 nan 8.270 nan 0.000 0.437 171 D N 0.281 120.716 120.400 0.058 0.000 2.117 171 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 171 D C 1.769 178.124 176.300 0.092 0.000 0.987 171 D CA 1.502 55.537 54.000 0.058 0.000 0.829 171 D CB -0.139 40.683 40.800 0.037 0.000 0.961 171 D HN 0.460 nan 8.370 nan 0.000 0.460 172 E N -0.413 119.861 120.200 0.123 0.000 2.072 172 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 172 E C 1.905 178.678 176.600 0.288 0.000 0.985 172 E CA 0.336 56.846 56.400 0.184 0.000 0.801 172 E CB -0.178 29.633 29.700 0.185 0.000 0.750 172 E HN 0.187 nan 8.360 nan 0.000 0.452 173 F N 2.140 122.115 119.950 0.042 0.000 2.095 173 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 173 F C 2.414 178.262 175.800 0.080 0.000 1.104 173 F CA 1.808 59.791 58.000 -0.027 0.000 1.232 173 F CB -0.152 38.722 39.000 -0.210 0.000 0.987 173 F HN -0.210 nan 8.300 nan 0.000 0.475 174 R N 0.204 120.680 120.500 -0.041 0.000 2.081 174 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 174 R C 2.443 178.691 176.300 -0.087 0.000 1.131 174 R CA 1.509 57.526 56.100 -0.140 0.000 0.960 174 R CB -0.294 29.986 30.300 -0.033 0.000 0.856 174 R HN 0.248 nan 8.270 nan 0.000 0.436 175 R N -0.375 120.123 120.500 -0.002 0.000 2.148 175 R HA -0.003 4.336 4.340 -0.001 0.000 0.223 175 R C 1.454 177.727 176.300 -0.045 0.000 1.088 175 R CA 1.074 57.169 56.100 -0.009 0.000 0.985 175 R CB 0.206 30.520 30.300 0.024 0.000 0.880 175 R HN 0.113 nan 8.270 nan 0.000 0.451 176 K N -1.514 118.861 120.400 -0.043 0.000 2.502 176 K HA 0.107 4.426 4.320 -0.001 0.000 0.211 176 K C 0.409 176.738 176.600 -0.451 0.000 1.259 176 K CA 0.377 56.520 56.287 -0.241 0.000 0.983 176 K CB 0.903 33.208 32.500 -0.325 0.000 1.054 176 K HN 0.168 nan 8.250 nan 0.000 0.572 177 Y N 0.004 120.187 120.300 -0.194 0.000 2.531 177 Y HA 0.177 4.726 4.550 -0.001 0.000 0.249 177 Y C 1.007 176.720 175.900 -0.313 0.000 1.168 177 Y CA -0.297 57.670 58.100 -0.221 0.000 1.226 177 Y CB 0.650 38.952 38.460 -0.263 0.000 1.177 177 Y HN -0.151 nan 8.280 nan 0.000 0.527 178 L N -1.202 119.903 121.223 -0.197 0.000 2.806 178 L HA 0.693 5.032 4.340 -0.001 0.000 0.203 178 L C 1.651 178.483 176.870 -0.063 0.000 1.435 178 L CA 0.917 55.658 54.840 -0.165 0.000 2.687 178 L CB -0.455 41.471 42.059 -0.222 0.000 2.525 178 L HN 0.024 nan 8.230 nan 0.000 0.963 179 G N -1.145 107.638 108.800 -0.029 0.000 2.234 179 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.153 179 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.153 179 G C -0.212 174.710 174.900 0.037 0.000 1.013 179 G CA -0.250 44.843 45.100 -0.010 0.000 0.712 179 G HN 0.146 nan 8.290 nan 0.000 0.491 180 F N 2.180 122.097 119.950 -0.055 0.000 2.424 180 F HA 0.721 5.247 4.527 -0.001 0.000 0.356 180 F C 0.224 176.001 175.800 -0.038 0.000 1.110 180 F CA -0.507 57.469 58.000 -0.040 0.000 1.161 180 F CB 1.009 39.988 39.000 -0.036 0.000 1.115 180 F HN -0.059 nan 8.300 nan 0.000 0.507 181 K N 7.109 127.096 120.400 -0.687 0.000 2.579 181 K HA 0.252 4.571 4.320 -0.001 0.000 0.250 181 K C -0.734 175.467 176.600 -0.665 0.000 0.952 181 K CA -0.756 55.250 56.287 -0.470 0.000 0.857 181 K CB 1.211 33.559 32.500 -0.254 0.000 1.123 181 K HN 0.719 nan 8.250 nan 0.000 0.433 182 K N 0.000 120.097 120.400 -0.505 0.000 2.780 182 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 182 K CA 0.000 56.090 56.287 -0.329 0.000 0.838 182 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543