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 1p4l_1_D DATA FIRST_RESID 138 DATA SEQUENCE RGVKYWFcYS TKcYYFIMNK TTWSGcKANc QHYGVPILKI EDEDELKFLQ DATA SEQUENCE RHVIPGNYWI GLSYDKKKKE WAWIDNGPSK LDMKIKKMNF KSRGcVFLSK DATA SEQUENCE ARIEDIDcNI PYYcIcGKKL DK 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 138 R HA 0.000 nan 4.340 nan 0.000 0.208 138 R C 0.000 176.347 176.300 0.079 0.000 0.893 138 R CA 0.000 56.130 56.100 0.051 0.000 0.921 138 R CB 0.000 30.322 30.300 0.036 0.000 0.687 139 G N 1.703 110.545 108.800 0.071 0.000 3.116 139 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.685 139 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.685 139 G C -0.759 174.201 174.900 0.101 0.000 1.327 139 G CA -0.009 45.145 45.100 0.090 0.000 1.107 139 G HN 0.283 nan 8.290 nan 0.000 0.591 140 V N 3.778 123.741 119.914 0.082 0.000 2.383 140 V HA 0.637 4.757 4.120 -0.000 0.000 0.275 140 V C 0.571 176.749 176.094 0.140 0.000 1.036 140 V CA 0.185 62.540 62.300 0.092 0.000 0.889 140 V CB 1.287 33.136 31.823 0.043 0.000 0.985 140 V HN 0.949 nan 8.190 nan 0.000 0.459 141 K N 3.913 124.427 120.400 0.191 0.000 2.283 141 K HA 0.781 5.101 4.320 -0.000 0.000 0.257 141 K C -1.760 175.055 176.600 0.358 0.000 1.066 141 K CA -0.944 55.511 56.287 0.280 0.000 0.891 141 K CB 2.218 34.869 32.500 0.251 0.000 1.438 141 K HN 0.422 nan 8.250 nan 0.000 0.464 142 Y N 1.165 121.628 120.300 0.270 0.000 2.380 142 Y HA 0.301 4.851 4.550 -0.000 0.000 0.320 142 Y C -2.306 173.705 175.900 0.184 0.000 1.272 142 Y CA -1.169 57.023 58.100 0.154 0.000 1.165 142 Y CB 0.943 39.469 38.460 0.110 0.000 1.319 142 Y HN 0.673 nan 8.280 nan 0.000 0.443 143 W N 7.370 128.764 121.300 0.156 0.000 2.819 143 W HA 0.788 5.448 4.660 -0.000 0.000 0.337 143 W C -2.215 174.527 176.519 0.373 0.000 1.077 143 W CA -1.948 55.438 57.345 0.068 0.000 1.226 143 W CB 1.390 30.415 29.460 -0.725 0.000 1.419 143 W HN 0.737 nan 8.180 nan 0.000 0.502 144 F N 2.652 122.788 119.950 0.312 0.000 2.596 144 F HA 0.580 5.107 4.527 -0.000 0.000 0.311 144 F C -1.274 174.752 175.800 0.377 0.000 1.116 144 F CA -0.497 57.605 58.000 0.171 0.000 0.957 144 F CB 1.293 40.342 39.000 0.082 0.000 1.250 144 F HN 0.388 nan 8.300 nan 0.000 0.444 145 c N 4.578 123.283 118.600 0.175 0.000 2.370 145 c HA 0.583 5.153 4.570 -0.000 0.000 0.354 145 c C -1.094 173.117 174.090 0.201 0.000 1.218 145 c CA -0.538 55.947 56.329 0.260 0.000 2.154 145 c CB 0.618 43.193 42.510 0.108 0.000 2.391 145 c HN 0.748 nan 8.230 nan 0.000 0.540 146 Y N 1.908 122.308 120.300 0.167 0.000 2.396 146 Y HA 0.526 5.076 4.550 -0.000 0.000 0.332 146 Y C 0.531 176.370 175.900 -0.102 0.000 1.034 146 Y CA 0.835 58.883 58.100 -0.087 0.000 1.057 146 Y CB 1.482 39.574 38.460 -0.614 0.000 1.220 146 Y HN 1.005 nan 8.280 nan 0.000 0.440 147 S N 3.022 118.234 115.700 -0.814 0.000 4.151 147 S HA -0.282 4.188 4.470 -0.000 0.000 0.603 147 S C 0.449 174.893 174.600 -0.261 0.000 1.878 147 S CA 2.021 59.859 58.200 -0.603 0.000 4.246 147 S CB -1.796 61.031 63.200 -0.622 0.000 0.211 147 S HN 0.977 nan 8.310 nan 0.000 0.469 148 T N 3.376 117.827 114.554 -0.171 0.000 3.393 148 T HA 0.553 4.903 4.350 -0.000 0.000 0.255 148 T C -0.645 174.014 174.700 -0.069 0.000 1.008 148 T CA -0.242 61.798 62.100 -0.099 0.000 1.053 148 T CB -0.173 68.644 68.868 -0.085 0.000 1.120 148 T HN 0.512 nan 8.240 nan 0.000 0.538 149 K N 0.089 120.455 120.400 -0.057 0.000 2.587 149 K HA 0.614 4.934 4.320 -0.000 0.000 0.276 149 K C -1.469 175.082 176.600 -0.081 0.000 0.956 149 K CA -0.785 55.439 56.287 -0.105 0.000 0.857 149 K CB 1.947 34.347 32.500 -0.167 0.000 1.431 149 K HN 0.104 nan 8.250 nan 0.000 0.420 150 c N 1.093 119.601 118.600 -0.153 0.000 2.707 150 c HA 0.676 5.246 4.570 -0.000 0.000 0.313 150 c C -1.050 172.973 174.090 -0.112 0.000 1.209 150 c CA -0.856 55.510 56.329 0.062 0.000 1.635 150 c CB 0.420 43.038 42.510 0.180 0.000 2.206 150 c HN 0.713 nan 8.230 nan 0.000 0.485 151 Y N -0.841 119.726 120.300 0.445 0.000 2.598 151 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 151 Y C -0.585 175.578 175.900 0.438 0.000 1.038 151 Y CA -0.803 57.536 58.100 0.399 0.000 1.100 151 Y CB 1.016 39.721 38.460 0.409 0.000 1.281 151 Y HN 0.607 nan 8.280 nan 0.000 0.488 152 Y N 0.875 121.418 120.300 0.406 0.000 2.350 152 Y HA 0.520 5.070 4.550 -0.000 0.000 0.338 152 Y C -1.472 174.562 175.900 0.224 0.000 0.961 152 Y CA -0.927 57.414 58.100 0.403 0.000 1.100 152 Y CB 1.077 39.671 38.460 0.224 0.000 1.179 152 Y HN 0.417 nan 8.280 nan 0.000 0.454 153 F N 5.493 125.736 119.950 0.489 0.000 2.366 153 F HA 0.399 4.926 4.527 -0.000 0.000 0.366 153 F C -0.795 175.226 175.800 0.369 0.000 1.096 153 F CA -0.926 57.310 58.000 0.393 0.000 1.060 153 F CB 0.489 39.645 39.000 0.259 0.000 1.282 153 F HN 0.248 nan 8.300 nan 0.000 0.450 154 I N 4.848 125.669 120.570 0.419 0.000 2.308 154 I HA 0.144 4.314 4.170 -0.000 0.000 0.293 154 I C 0.568 176.763 176.117 0.129 0.000 1.078 154 I CA -0.001 61.461 61.300 0.270 0.000 1.292 154 I CB 0.582 38.710 38.000 0.214 0.000 1.423 154 I HN 0.416 nan 8.210 nan 0.000 0.493 155 M N 4.767 124.383 119.600 0.027 0.000 3.092 155 M HA 0.198 4.678 4.480 -0.000 0.000 0.228 155 M C -0.290 175.725 176.300 -0.476 0.000 1.301 155 M CA 0.140 55.236 55.300 -0.339 0.000 1.216 155 M CB -1.725 30.788 32.600 -0.144 0.000 1.356 155 M HN 0.407 nan 8.290 nan 0.000 0.463 156 N N 1.344 119.863 118.700 -0.302 0.000 2.448 156 N HA 0.222 4.962 4.740 -0.000 0.000 0.279 156 N C -0.890 174.551 175.510 -0.114 0.000 1.025 156 N CA -0.592 52.348 53.050 -0.184 0.000 0.898 156 N CB 1.421 39.885 38.487 -0.038 0.000 1.303 156 N HN 0.185 nan 8.380 nan 0.000 0.495 157 K N 0.580 120.920 120.400 -0.100 0.000 2.484 157 K HA 0.286 4.606 4.320 -0.000 0.000 0.280 157 K C -0.203 176.455 176.600 0.097 0.000 1.013 157 K CA -0.167 56.156 56.287 0.060 0.000 1.029 157 K CB 0.084 32.626 32.500 0.071 0.000 0.902 157 K HN 0.460 nan 8.250 nan 0.000 0.481 158 T N -1.328 113.343 114.554 0.195 0.000 2.762 158 T HA 0.404 4.754 4.350 -0.000 0.000 0.301 158 T C -0.038 174.839 174.700 0.294 0.000 1.299 158 T CA -0.779 61.425 62.100 0.174 0.000 1.005 158 T CB 1.108 70.048 68.868 0.119 0.000 1.377 158 T HN 0.729 nan 8.240 nan 0.000 0.504 159 T N -1.743 112.902 114.554 0.152 0.000 2.770 159 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 159 T C 0.838 175.393 174.700 -0.241 0.000 0.981 159 T CA -0.533 61.626 62.100 0.099 0.000 0.955 159 T CB 0.478 69.366 68.868 0.035 0.000 1.060 159 T HN 0.754 nan 8.240 nan 0.000 0.531 160 W N 0.942 121.726 121.300 -0.861 0.000 2.317 160 W HA -0.196 4.464 4.660 -0.000 0.000 0.318 160 W C 2.906 179.193 176.519 -0.387 0.000 1.227 160 W CA 3.141 59.877 57.345 -1.015 0.000 1.269 160 W CB -0.735 28.173 29.460 -0.921 0.000 1.155 160 W HN 0.881 nan 8.180 nan 0.000 0.484 161 S N -0.391 115.294 115.700 -0.024 0.000 2.419 161 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 161 S C 2.055 176.578 174.600 -0.127 0.000 1.019 161 S CA 1.389 59.568 58.200 -0.036 0.000 0.982 161 S CB -1.506 61.718 63.200 0.040 0.000 0.789 161 S HN 0.375 nan 8.310 nan 0.000 0.490 162 G N 0.941 109.675 108.800 -0.110 0.000 2.491 162 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 162 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 162 G C 1.568 176.420 174.900 -0.081 0.000 1.180 162 G CA 1.223 46.288 45.100 -0.057 0.000 0.774 162 G HN 0.658 nan 8.290 nan 0.000 0.562 163 c N -0.047 118.461 118.600 -0.154 0.000 2.496 163 c HA 0.104 4.674 4.570 -0.000 0.000 0.281 163 c C 2.652 176.626 174.090 -0.195 0.000 1.250 163 c CA 1.032 57.282 56.329 -0.131 0.000 1.717 163 c CB -0.906 41.511 42.510 -0.156 0.000 2.082 163 c HN 0.559 nan 8.230 nan 0.000 0.472 164 K N 1.060 121.215 120.400 -0.409 0.000 2.117 164 K HA -0.309 4.011 4.320 -0.000 0.000 0.215 164 K C 1.978 178.497 176.600 -0.136 0.000 1.053 164 K CA 2.181 58.269 56.287 -0.333 0.000 0.935 164 K CB -0.367 31.877 32.500 -0.428 0.000 0.719 164 K HN 0.497 nan 8.250 nan 0.000 0.460 165 A N 1.084 123.839 122.820 -0.108 0.000 1.825 165 A HA -0.206 4.114 4.320 -0.000 0.000 0.214 165 A C 1.845 179.414 177.584 -0.025 0.000 1.206 165 A CA 1.841 53.846 52.037 -0.054 0.000 0.609 165 A CB -1.046 17.919 19.000 -0.058 0.000 0.851 165 A HN 0.506 nan 8.150 nan 0.000 0.445 166 N N -0.535 118.151 118.700 -0.023 0.000 2.027 166 N HA -0.260 4.479 4.740 -0.000 0.000 0.200 166 N C 1.889 177.453 175.510 0.091 0.000 1.042 166 N CA 1.909 54.977 53.050 0.030 0.000 0.871 166 N CB -0.474 38.078 38.487 0.109 0.000 1.063 166 N HN 0.556 nan 8.380 nan 0.000 0.438 167 c N 1.402 120.041 118.600 0.065 0.000 2.318 167 c HA -0.210 4.360 4.570 -0.000 0.000 0.272 167 c C 2.810 176.922 174.090 0.036 0.000 1.156 167 c CA 1.543 57.904 56.329 0.055 0.000 1.783 167 c CB -1.460 41.059 42.510 0.014 0.000 2.023 167 c HN 0.632 nan 8.230 nan 0.000 0.437 168 Q N -0.490 119.317 119.800 0.012 0.000 2.437 168 Q HA -0.201 4.139 4.340 -0.000 0.000 0.210 168 Q C 1.867 177.854 176.000 -0.021 0.000 0.972 168 Q CA 1.540 57.343 55.803 0.000 0.000 0.903 168 Q CB -0.688 28.050 28.738 -0.001 0.000 0.967 168 Q HN 0.838 nan 8.270 nan 0.000 0.486 169 H N -0.154 118.843 119.070 -0.122 0.000 2.512 169 H HA -0.027 4.529 4.556 -0.000 0.000 0.279 169 H C 0.321 175.468 175.328 -0.301 0.000 0.999 169 H CA 0.724 56.639 56.048 -0.221 0.000 1.283 169 H CB 0.229 29.805 29.762 -0.310 0.000 1.421 169 H HN 0.388 nan 8.280 nan 0.000 0.554 170 Y N -0.179 120.030 120.300 -0.151 0.000 2.457 170 Y HA 0.199 4.749 4.550 -0.000 0.000 0.263 170 Y C 1.441 177.213 175.900 -0.214 0.000 1.164 170 Y CA 0.238 58.184 58.100 -0.256 0.000 1.274 170 Y CB 0.741 38.911 38.460 -0.484 0.000 1.097 170 Y HN 0.336 nan 8.280 nan 0.000 0.523 171 G N 1.092 109.861 108.800 -0.052 0.000 2.324 171 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 171 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 171 G C -0.782 174.125 174.900 0.012 0.000 1.079 171 G CA 0.300 45.380 45.100 -0.033 0.000 1.026 171 G HN 0.154 nan 8.290 nan 0.000 0.506 172 V N 0.277 120.208 119.914 0.028 0.000 2.559 172 V HA 0.342 4.462 4.120 -0.000 0.000 0.289 172 V C -1.982 174.150 176.094 0.062 0.000 1.036 172 V CA -1.554 60.785 62.300 0.065 0.000 0.887 172 V CB 2.355 34.258 31.823 0.133 0.000 1.022 172 V HN 0.184 nan 8.190 nan 0.000 0.442 173 P HA -0.029 nan 4.420 nan 0.000 0.266 173 P C 0.087 177.434 177.300 0.077 0.000 1.180 173 P CA 0.084 63.222 63.100 0.063 0.000 0.765 173 P CB 0.486 32.232 31.700 0.077 0.000 0.806 174 I N 4.338 124.935 120.570 0.046 0.000 2.668 174 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 174 I C 0.440 176.651 176.117 0.156 0.000 1.168 174 I CA -0.428 60.893 61.300 0.036 0.000 1.424 174 I CB -0.402 37.504 38.000 -0.157 0.000 1.377 174 I HN 0.232 nan 8.210 nan 0.000 0.560 175 L N 8.730 130.072 121.223 0.198 0.000 2.654 175 L HA -0.119 4.221 4.340 -0.000 0.000 0.309 175 L C -0.025 177.066 176.870 0.367 0.000 1.267 175 L CA 1.194 56.198 54.840 0.273 0.000 0.866 175 L CB -0.039 42.198 42.059 0.297 0.000 1.108 175 L HN 0.763 nan 8.230 nan 0.000 0.516 176 K N 5.233 125.819 120.400 0.311 0.000 2.535 176 K HA 0.434 4.754 4.320 -0.000 0.000 0.250 176 K C -1.345 175.248 176.600 -0.013 0.000 0.948 176 K CA -0.639 55.794 56.287 0.243 0.000 0.796 176 K CB 0.943 33.514 32.500 0.119 0.000 1.216 176 K HN 0.631 nan 8.250 nan 0.000 0.432 177 I N 4.404 124.823 120.570 -0.251 0.000 2.325 177 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 177 I C 1.177 177.053 176.117 -0.402 0.000 1.019 177 I CA -0.381 60.820 61.300 -0.166 0.000 1.302 177 I CB 1.400 39.451 38.000 0.085 0.000 1.401 177 I HN 0.664 nan 8.210 nan 0.000 0.485 178 E N 4.104 124.202 120.200 -0.170 0.000 2.086 178 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 178 E C -0.256 176.291 176.600 -0.087 0.000 0.975 178 E CA 0.995 57.297 56.400 -0.163 0.000 0.813 178 E CB 0.167 29.823 29.700 -0.074 0.000 0.768 178 E HN 0.813 nan 8.360 nan 0.000 0.457 179 D N -2.015 118.379 120.400 -0.010 0.000 2.596 179 D HA 0.044 4.684 4.640 -0.000 0.000 0.262 179 D C 0.640 176.973 176.300 0.055 0.000 1.210 179 D CA -0.493 53.519 54.000 0.021 0.000 0.873 179 D CB 0.350 41.167 40.800 0.028 0.000 1.408 179 D HN -0.111 nan 8.370 nan 0.000 0.441 180 E N 0.195 120.427 120.200 0.054 0.000 2.160 180 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 180 E C 0.352 176.999 176.600 0.078 0.000 0.991 180 E CA 1.267 57.703 56.400 0.061 0.000 0.810 180 E CB -0.320 29.408 29.700 0.047 0.000 0.742 180 E HN 0.422 nan 8.360 nan 0.000 0.466 181 D N 1.446 121.902 120.400 0.092 0.000 2.084 181 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 181 D C 1.917 178.329 176.300 0.186 0.000 0.990 181 D CA 1.456 55.533 54.000 0.128 0.000 0.826 181 D CB -0.366 40.512 40.800 0.130 0.000 0.971 181 D HN 0.421 nan 8.370 nan 0.000 0.453 182 E N 0.242 120.563 120.200 0.201 0.000 2.118 182 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 182 E C 2.165 178.899 176.600 0.222 0.000 0.992 182 E CA 0.468 57.034 56.400 0.276 0.000 0.804 182 E CB -0.016 29.837 29.700 0.254 0.000 0.741 182 E HN 0.061 nan 8.360 nan 0.000 0.458 183 L N 1.311 122.615 121.223 0.134 0.000 2.027 183 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 183 L C 2.069 178.948 176.870 0.015 0.000 1.074 183 L CA 1.830 56.714 54.840 0.073 0.000 0.745 183 L CB -0.310 41.791 42.059 0.070 0.000 0.898 183 L HN -0.060 nan 8.230 nan 0.000 0.433 184 K N -1.235 119.188 120.400 0.038 0.000 2.032 184 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 184 K C 2.066 178.635 176.600 -0.052 0.000 1.048 184 K CA 2.021 58.309 56.287 0.000 0.000 0.927 184 K CB -0.520 32.003 32.500 0.038 0.000 0.712 184 K HN 0.347 nan 8.250 nan 0.000 0.441 185 F N 1.752 121.615 119.950 -0.144 0.000 2.046 185 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 185 F C 1.711 177.338 175.800 -0.287 0.000 1.123 185 F CA 1.467 59.281 58.000 -0.310 0.000 1.199 185 F CB -0.538 38.118 39.000 -0.573 0.000 0.972 185 F HN -0.092 nan 8.300 nan 0.000 0.474 186 L N 0.124 120.992 121.223 -0.592 0.000 2.042 186 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 186 L C 2.616 179.196 176.870 -0.483 0.000 1.076 186 L CA 1.805 56.269 54.840 -0.627 0.000 0.749 186 L CB -0.860 41.037 42.059 -0.271 0.000 0.893 186 L HN 0.311 nan 8.230 nan 0.000 0.432 187 Q N -0.569 119.044 119.800 -0.312 0.000 2.291 187 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 187 Q C 2.238 178.069 176.000 -0.282 0.000 0.970 187 Q CA 1.029 56.683 55.803 -0.249 0.000 0.876 187 Q CB 0.079 28.730 28.738 -0.145 0.000 0.935 187 Q HN 0.516 nan 8.270 nan 0.000 0.455 188 R N -0.960 119.342 120.500 -0.330 0.000 2.140 188 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 188 R C 2.217 178.284 176.300 -0.388 0.000 1.059 188 R CA 0.630 56.555 56.100 -0.292 0.000 1.000 188 R CB -0.137 30.037 30.300 -0.211 0.000 0.910 188 R HN 0.339 nan 8.270 nan 0.000 0.455 189 H N 0.996 119.645 119.070 -0.702 0.000 2.317 189 H HA 0.081 4.636 4.556 -0.000 0.000 0.304 189 H C 0.343 175.256 175.328 -0.692 0.000 1.067 189 H CA 0.615 56.173 56.048 -0.817 0.000 1.352 189 H CB 0.102 29.055 29.762 -1.348 0.000 1.398 189 H HN -0.137 nan 8.280 nan 0.000 0.510 190 V N 2.201 121.545 119.914 -0.951 0.000 2.975 190 V HA -0.200 3.920 4.120 -0.000 0.000 0.300 190 V C 0.931 176.696 176.094 -0.549 0.000 1.186 190 V CA 0.851 62.665 62.300 -0.810 0.000 1.311 190 V CB 0.317 31.754 31.823 -0.643 0.000 0.917 190 V HN 0.244 nan 8.190 nan 0.000 0.512 191 I N 5.910 126.285 120.570 -0.324 0.000 2.428 191 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 191 I C -1.984 174.121 176.117 -0.020 0.000 1.019 191 I CA -1.875 59.335 61.300 -0.150 0.000 1.351 191 I CB 1.386 39.351 38.000 -0.060 0.000 1.412 191 I HN 0.513 nan 8.210 nan 0.000 0.513 192 P HA -0.049 nan 4.420 nan 0.000 0.255 192 P C -0.048 177.164 177.300 -0.147 0.000 1.141 192 P CA 0.719 63.763 63.100 -0.094 0.000 0.767 192 P CB 0.008 31.652 31.700 -0.093 0.000 0.726 193 G N 2.592 111.283 108.800 -0.182 0.000 2.352 193 G HA2 0.123 4.083 3.960 -0.000 0.000 0.302 193 G HA3 0.123 4.083 3.960 -0.000 0.000 0.302 193 G C -1.670 172.960 174.900 -0.449 0.000 1.370 193 G CA -0.975 43.849 45.100 -0.460 0.000 0.918 193 G HN 0.367 nan 8.290 nan 0.000 0.610 194 N N -0.503 117.730 118.700 -0.778 0.000 2.456 194 N HA 0.720 5.460 4.740 -0.000 0.000 0.288 194 N C -1.412 173.626 175.510 -0.786 0.000 1.059 194 N CA -0.167 52.386 53.050 -0.828 0.000 0.946 194 N CB 1.198 38.689 38.487 -1.660 0.000 1.150 194 N HN 0.461 nan 8.380 nan 0.000 0.479 195 Y N -0.245 119.809 120.300 -0.410 0.000 2.442 195 Y HA 0.371 4.921 4.550 -0.000 0.000 0.344 195 Y C -0.524 175.405 175.900 0.049 0.000 0.976 195 Y CA -1.000 57.045 58.100 -0.092 0.000 1.040 195 Y CB 0.886 39.369 38.460 0.038 0.000 1.228 195 Y HN 0.472 nan 8.280 nan 0.000 0.451 196 W N 5.056 126.582 121.300 0.376 0.000 2.202 196 W HA 0.605 5.265 4.660 -0.000 0.000 0.332 196 W C -0.115 176.591 176.519 0.312 0.000 1.263 196 W CA -0.454 57.129 57.345 0.397 0.000 1.223 196 W CB 0.812 30.464 29.460 0.321 0.000 1.128 196 W HN 0.377 nan 8.180 nan 0.000 0.573 197 I N -0.253 120.741 120.570 0.706 0.000 2.769 197 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 197 I C 0.574 177.064 176.117 0.621 0.000 1.128 197 I CA -1.424 60.186 61.300 0.517 0.000 1.031 197 I CB 1.851 40.124 38.000 0.454 0.000 1.235 197 I HN 0.528 nan 8.210 nan 0.000 0.423 198 G N 4.652 113.769 108.800 0.528 0.000 2.729 198 G HA2 0.315 4.275 3.960 -0.000 0.000 0.275 198 G HA3 0.315 4.275 3.960 -0.000 0.000 0.275 198 G C -0.544 174.671 174.900 0.525 0.000 0.677 198 G CA 0.286 45.768 45.100 0.637 0.000 2.102 198 G HN 0.545 nan 8.290 nan 0.000 0.567 199 L N 1.763 123.219 121.223 0.387 0.000 2.617 199 L HA 0.538 4.878 4.340 -0.000 0.000 0.259 199 L C -0.240 176.681 176.870 0.085 0.000 0.995 199 L CA -0.728 54.041 54.840 -0.118 0.000 0.899 199 L CB 1.344 43.023 42.059 -0.634 0.000 1.181 199 L HN 0.247 nan 8.230 nan 0.000 0.437 200 S N 2.493 118.162 115.700 -0.052 0.000 2.632 200 S HA 0.651 5.121 4.470 -0.000 0.000 0.289 200 S C -0.722 173.666 174.600 -0.353 0.000 1.115 200 S CA -0.698 57.357 58.200 -0.241 0.000 0.889 200 S CB 1.419 64.067 63.200 -0.921 0.000 1.116 200 S HN 0.440 nan 8.310 nan 0.000 0.486 201 Y N 1.352 120.964 120.300 -1.147 0.000 2.326 201 Y HA 0.394 4.944 4.550 -0.000 0.000 0.333 201 Y C -0.005 175.491 175.900 -0.673 0.000 1.240 201 Y CA 0.055 57.357 58.100 -1.330 0.000 1.365 201 Y CB 0.788 38.204 38.460 -1.740 0.000 1.289 201 Y HN 0.790 nan 8.280 nan 0.000 0.548 202 D N 4.954 124.749 120.400 -1.007 0.000 2.441 202 D HA 0.093 4.733 4.640 -0.000 0.000 0.231 202 D C 0.557 176.418 176.300 -0.731 0.000 1.073 202 D CA -0.323 53.282 54.000 -0.658 0.000 0.850 202 D CB 1.414 41.942 40.800 -0.453 0.000 1.062 202 D HN 0.589 nan 8.370 nan 0.000 0.524 203 K N 4.019 124.197 120.400 -0.371 0.000 2.160 203 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 203 K C 1.228 177.718 176.600 -0.184 0.000 1.047 203 K CA 1.589 57.773 56.287 -0.172 0.000 0.930 203 K CB 0.201 32.654 32.500 -0.078 0.000 0.720 203 K HN 0.231 nan 8.250 nan 0.000 0.450 204 K N 0.766 121.045 120.400 -0.202 0.000 1.997 204 K HA 0.001 4.321 4.320 -0.000 0.000 0.212 204 K C 1.560 178.056 176.600 -0.173 0.000 1.033 204 K CA 0.999 57.198 56.287 -0.146 0.000 0.950 204 K CB -0.585 31.844 32.500 -0.118 0.000 0.751 204 K HN 0.066 nan 8.250 nan 0.000 0.444 205 K N 2.282 122.558 120.400 -0.207 0.000 2.732 205 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 205 K C -0.499 175.949 176.600 -0.252 0.000 0.992 205 K CA 0.215 56.387 56.287 -0.192 0.000 1.035 205 K CB -0.651 31.745 32.500 -0.172 0.000 0.843 205 K HN 0.219 nan 8.250 nan 0.000 0.488 206 K N 1.170 121.397 120.400 -0.287 0.000 3.333 206 K HA -0.276 4.044 4.320 -0.000 0.000 0.267 206 K C -0.196 176.228 176.600 -0.293 0.000 0.863 206 K CA 1.149 57.289 56.287 -0.245 0.000 0.646 206 K CB -1.396 31.075 32.500 -0.049 0.000 1.499 206 K HN 0.535 nan 8.250 nan 0.000 0.461 207 E N -0.657 119.111 120.200 -0.720 0.000 2.374 207 E HA 0.144 4.494 4.350 -0.000 0.000 0.281 207 E C -1.445 174.914 176.600 -0.402 0.000 1.170 207 E CA -0.934 55.244 56.400 -0.370 0.000 0.919 207 E CB 0.394 30.067 29.700 -0.045 0.000 1.218 207 E HN 0.171 nan 8.360 nan 0.000 0.425 208 W N 1.436 122.697 121.300 -0.065 0.000 2.190 208 W HA 0.589 5.249 4.660 0.000 0.000 0.330 208 W C 0.388 176.833 176.519 -0.122 0.000 1.299 208 W CA 0.749 58.049 57.345 -0.075 0.000 1.215 208 W CB 1.377 30.821 29.460 -0.027 0.000 1.147 208 W HN 0.611 nan 8.180 nan 0.000 0.563 209 A N 2.663 125.518 122.820 0.058 0.000 2.594 209 A HA 0.689 5.009 4.320 -0.000 0.000 0.295 209 A C -1.827 175.748 177.584 -0.016 0.000 1.071 209 A CA -1.096 50.964 52.037 0.037 0.000 0.685 209 A CB 0.358 19.388 19.000 0.050 0.000 1.285 209 A HN 0.606 nan 8.150 nan 0.000 0.405 210 W N 0.917 122.312 121.300 0.159 0.000 2.183 210 W HA 0.377 5.037 4.660 -0.000 0.000 0.348 210 W C 1.485 178.114 176.519 0.183 0.000 1.257 210 W CA -0.333 57.124 57.345 0.187 0.000 1.324 210 W CB 0.356 29.911 29.460 0.159 0.000 1.144 210 W HN 0.558 nan 8.180 nan 0.000 0.622 211 I N 2.218 123.081 120.570 0.489 0.000 2.423 211 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 211 I C 1.752 178.025 176.117 0.260 0.000 1.151 211 I CA 1.943 63.462 61.300 0.365 0.000 1.421 211 I CB -0.865 37.343 38.000 0.347 0.000 1.079 211 I HN 0.545 nan 8.210 nan 0.000 0.431 212 D N -0.859 119.697 120.400 0.259 0.000 2.328 212 D HA -0.118 4.522 4.640 -0.000 0.000 0.221 212 D C 0.822 177.221 176.300 0.164 0.000 1.072 212 D CA 0.009 54.111 54.000 0.171 0.000 0.850 212 D CB -1.124 39.754 40.800 0.130 0.000 0.922 212 D HN 0.487 nan 8.370 nan 0.000 0.516 213 N N -0.358 118.471 118.700 0.214 0.000 2.710 213 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 213 N C 0.239 175.849 175.510 0.166 0.000 1.059 213 N CA 0.336 53.495 53.050 0.183 0.000 0.720 213 N CB -0.902 37.653 38.487 0.114 0.000 0.983 213 N HN 0.478 nan 8.380 nan 0.000 0.544 214 G N -0.214 108.702 108.800 0.193 0.000 2.667 214 G HA2 0.692 4.652 3.960 -0.000 0.000 0.310 214 G HA3 0.692 4.652 3.960 -0.000 0.000 0.310 214 G C -2.720 172.271 174.900 0.152 0.000 1.259 214 G CA -0.772 44.404 45.100 0.127 0.000 1.019 214 G HN 0.132 nan 8.290 nan 0.000 0.496 215 P HA 0.449 nan 4.420 nan 0.000 0.280 215 P C -0.842 176.413 177.300 -0.074 0.000 1.272 215 P CA -0.334 62.809 63.100 0.073 0.000 0.819 215 P CB 2.095 33.831 31.700 0.060 0.000 1.122 216 S N -0.611 115.054 115.700 -0.058 0.000 2.548 216 S HA 0.352 4.822 4.470 -0.000 0.000 0.286 216 S C 0.416 174.991 174.600 -0.041 0.000 1.098 216 S CA -0.702 57.385 58.200 -0.188 0.000 0.930 216 S CB 1.114 64.084 63.200 -0.383 0.000 1.070 216 S HN 0.229 nan 8.310 nan 0.000 0.480 217 K N 1.937 122.304 120.400 -0.054 0.000 2.525 217 K HA 0.230 4.550 4.320 -0.000 0.000 0.192 217 K C -0.054 176.559 176.600 0.022 0.000 1.029 217 K CA 0.134 56.418 56.287 -0.005 0.000 1.029 217 K CB -0.157 32.337 32.500 -0.009 0.000 0.814 217 K HN 0.346 nan 8.250 nan 0.000 0.503 218 L N 1.924 123.167 121.223 0.033 0.000 2.342 218 L HA 0.047 4.387 4.340 -0.000 0.000 0.285 218 L C 0.607 177.548 176.870 0.117 0.000 1.095 218 L CA 0.226 55.118 54.840 0.085 0.000 0.843 218 L CB 0.713 42.852 42.059 0.133 0.000 1.201 218 L HN 0.024 nan 8.230 nan 0.000 0.445 219 D N 4.043 124.490 120.400 0.077 0.000 2.378 219 D HA -0.088 4.552 4.640 -0.000 0.000 0.227 219 D C 1.013 177.343 176.300 0.050 0.000 1.012 219 D CA 0.100 54.138 54.000 0.062 0.000 0.905 219 D CB -0.003 40.822 40.800 0.041 0.000 0.895 219 D HN 0.577 nan 8.370 nan 0.000 0.532 220 M N -0.387 119.247 119.600 0.057 0.000 2.301 220 M HA -0.086 4.394 4.480 -0.000 0.000 0.404 220 M C -0.204 176.079 176.300 -0.028 0.000 1.497 220 M CA 1.051 56.356 55.300 0.008 0.000 0.867 220 M CB 0.418 33.025 32.600 0.012 0.000 2.037 220 M HN -0.319 nan 8.290 nan 0.000 0.496 221 K N 6.230 126.600 120.400 -0.051 0.000 3.413 221 K HA 0.314 4.634 4.320 -0.000 0.000 0.180 221 K C 0.084 176.640 176.600 -0.073 0.000 1.038 221 K CA -0.116 56.136 56.287 -0.059 0.000 0.864 221 K CB 0.067 32.557 32.500 -0.016 0.000 0.739 221 K HN 0.923 nan 8.250 nan 0.000 0.477 222 I N 0.460 120.962 120.570 -0.113 0.000 3.616 222 I HA 0.018 4.188 4.170 -0.000 0.000 0.306 222 I C 0.494 176.535 176.117 -0.126 0.000 1.232 222 I CA -0.264 60.967 61.300 -0.115 0.000 1.182 222 I CB -0.639 37.277 38.000 -0.140 0.000 1.007 222 I HN 0.016 nan 8.210 nan 0.000 0.479 223 K N 3.167 123.501 120.400 -0.110 0.000 5.705 223 K HA -0.201 4.119 4.320 -0.000 0.000 0.638 223 K C -0.605 175.939 176.600 -0.093 0.000 1.874 223 K CA 1.129 57.371 56.287 -0.075 0.000 1.442 223 K CB 0.078 32.556 32.500 -0.037 0.000 1.832 223 K HN 0.664 nan 8.250 nan 0.000 0.290 224 K N 2.674 123.030 120.400 -0.073 0.000 1.850 224 K HA 0.315 4.635 4.320 -0.000 0.000 0.251 224 K C 0.803 177.507 176.600 0.173 0.000 0.971 224 K CA -0.375 55.907 56.287 -0.008 0.000 0.853 224 K CB -0.094 32.261 32.500 -0.241 0.000 1.870 224 K HN 0.438 nan 8.250 nan 0.000 0.704 225 M N 2.186 121.972 119.600 0.309 0.000 2.907 225 M HA -0.136 4.344 4.480 -0.000 0.000 0.175 225 M C -0.513 175.601 176.300 -0.310 0.000 0.823 225 M CA 0.969 56.279 55.300 0.016 0.000 1.344 225 M CB -1.358 31.174 32.600 -0.114 0.000 1.299 225 M HN 0.387 nan 8.290 nan 0.000 0.516 226 N N -0.507 118.165 118.700 -0.047 0.000 2.471 226 N HA 0.447 5.187 4.740 -0.000 0.000 0.288 226 N C -0.036 175.569 175.510 0.158 0.000 1.220 226 N CA 0.129 53.172 53.050 -0.012 0.000 0.893 226 N CB 0.897 39.474 38.487 0.151 0.000 1.256 226 N HN 0.353 nan 8.380 nan 0.000 0.534 227 F N 0.826 120.762 119.950 -0.024 0.000 2.354 227 F HA -0.036 4.490 4.527 -0.000 0.000 0.730 227 F C -1.387 174.405 175.800 -0.013 0.000 0.532 227 F CA 0.576 58.570 58.000 -0.011 0.000 1.258 227 F CB -0.835 38.151 39.000 -0.023 0.000 2.034 227 F HN 0.634 nan 8.300 nan 0.000 0.274 228 K N 0.325 120.710 120.400 -0.025 0.000 2.222 228 K HA 0.501 4.821 4.320 -0.000 0.000 0.369 228 K C -0.209 176.246 176.600 -0.242 0.000 1.625 228 K CA 0.685 56.868 56.287 -0.174 0.000 1.097 228 K CB 0.542 32.889 32.500 -0.254 0.000 1.406 228 K HN 0.732 nan 8.250 nan 0.000 0.474 229 S N 0.979 116.576 115.700 -0.171 0.000 6.612 229 S HA 0.280 4.750 4.470 -0.000 0.000 0.085 229 S C 0.444 174.967 174.600 -0.128 0.000 1.265 229 S CA -0.513 57.593 58.200 -0.158 0.000 1.330 229 S CB 0.384 63.475 63.200 -0.181 0.000 1.817 229 S HN 0.353 nan 8.310 nan 0.000 0.551 230 R N 1.136 121.514 120.500 -0.202 0.000 3.013 230 R HA 0.543 4.883 4.340 -0.000 0.000 0.091 230 R C 0.138 176.286 176.300 -0.253 0.000 0.490 230 R CA 0.707 56.715 56.100 -0.153 0.000 0.287 230 R CB 0.284 30.516 30.300 -0.113 0.000 0.283 230 R HN 0.671 nan 8.270 nan 0.000 0.316 231 G N 0.099 108.757 108.800 -0.236 0.000 3.000 231 G HA2 0.404 4.364 3.960 -0.000 0.000 0.170 231 G HA3 0.404 4.364 3.960 -0.000 0.000 0.170 231 G C -0.569 174.278 174.900 -0.089 0.000 1.160 231 G CA 0.184 45.071 45.100 -0.354 0.000 0.945 231 G HN 0.712 nan 8.290 nan 0.000 0.593 232 c N -1.396 117.116 118.600 -0.145 0.000 0.229 232 c HA 0.099 4.669 4.570 -0.000 0.000 0.073 232 c C 0.617 175.044 174.090 0.561 0.000 0.239 232 c CA -0.284 56.118 56.329 0.122 0.000 0.561 232 c CB -1.787 40.617 42.510 -0.176 0.000 3.216 232 c HN 0.757 nan 8.230 nan 0.000 1.116 233 V N 3.043 123.318 119.914 0.602 0.000 2.876 233 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 233 V C -0.228 176.238 176.094 0.621 0.000 1.085 233 V CA -0.398 62.165 62.300 0.438 0.000 0.945 233 V CB 1.871 33.769 31.823 0.125 0.000 1.017 233 V HN 0.876 nan 8.190 nan 0.000 0.428 234 F N 3.238 123.288 119.950 0.167 0.000 2.620 234 F HA 0.958 5.485 4.527 -0.000 0.000 0.320 234 F C -1.231 174.513 175.800 -0.093 0.000 1.069 234 F CA -1.514 56.442 58.000 -0.074 0.000 0.953 234 F CB 1.625 40.187 39.000 -0.732 0.000 1.322 234 F HN 0.458 nan 8.300 nan 0.000 0.479 235 L N 1.972 123.385 121.223 0.317 0.000 2.323 235 L HA 0.929 5.269 4.340 -0.000 0.000 0.265 235 L C -0.788 176.193 176.870 0.184 0.000 1.012 235 L CA -0.139 54.811 54.840 0.183 0.000 0.820 235 L CB 2.247 44.365 42.059 0.098 0.000 1.334 235 L HN 1.085 nan 8.230 nan 0.000 0.427 236 S N 0.513 116.258 115.700 0.075 0.000 2.615 236 S HA 0.432 4.902 4.470 -0.000 0.000 0.269 236 S C -0.168 174.402 174.600 -0.050 0.000 1.161 236 S CA -0.982 57.230 58.200 0.020 0.000 0.817 236 S CB 1.292 64.508 63.200 0.027 0.000 1.131 236 S HN 0.613 nan 8.310 nan 0.000 0.467 237 K N 0.260 120.611 120.400 -0.082 0.000 2.633 237 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 237 K C 0.918 177.466 176.600 -0.086 0.000 1.033 237 K CA 0.850 57.069 56.287 -0.114 0.000 0.980 237 K CB -0.285 32.138 32.500 -0.129 0.000 0.800 237 K HN 0.698 nan 8.250 nan 0.000 0.493 238 A N 0.618 123.403 122.820 -0.059 0.000 2.709 238 A HA 0.177 4.497 4.320 -0.000 0.000 0.212 238 A C -0.051 177.509 177.584 -0.040 0.000 1.280 238 A CA -0.472 51.535 52.037 -0.049 0.000 1.034 238 A CB 0.611 19.584 19.000 -0.045 0.000 1.255 238 A HN 0.085 nan 8.150 nan 0.000 0.547 239 R N -1.151 119.329 120.500 -0.034 0.000 2.817 239 R HA 0.742 5.082 4.340 -0.000 0.000 0.268 239 R C -1.964 174.297 176.300 -0.065 0.000 1.027 239 R CA -0.760 55.311 56.100 -0.049 0.000 0.928 239 R CB 1.895 32.170 30.300 -0.043 0.000 1.228 239 R HN 0.205 nan 8.270 nan 0.000 0.469 240 I N 1.072 121.566 120.570 -0.127 0.000 2.534 240 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 240 I C -1.537 174.393 176.117 -0.312 0.000 1.094 240 I CA -0.107 61.095 61.300 -0.163 0.000 1.055 240 I CB 1.867 39.820 38.000 -0.077 0.000 1.225 240 I HN 0.648 nan 8.210 nan 0.000 0.435 241 E N 4.809 124.657 120.200 -0.587 0.000 2.356 241 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 241 E C -1.779 174.420 176.600 -0.668 0.000 0.904 241 E CA -0.692 55.295 56.400 -0.689 0.000 0.757 241 E CB 1.656 30.853 29.700 -0.838 0.000 1.232 241 E HN 0.603 nan 8.360 nan 0.000 0.442 242 D N 3.667 123.851 120.400 -0.361 0.000 2.225 242 D HA 0.466 5.106 4.640 -0.000 0.000 0.248 242 D C -0.083 176.253 176.300 0.059 0.000 1.096 242 D CA -0.270 53.680 54.000 -0.083 0.000 0.863 242 D CB 1.432 42.202 40.800 -0.051 0.000 1.156 242 D HN 0.482 nan 8.370 nan 0.000 0.450 243 I N -0.139 120.596 120.570 0.275 0.000 3.176 243 I HA 0.086 4.256 4.170 -0.000 0.000 0.311 243 I C -1.205 175.177 176.117 0.441 0.000 1.373 243 I CA -0.945 60.568 61.300 0.355 0.000 0.938 243 I CB 2.391 40.699 38.000 0.513 0.000 1.322 243 I HN 0.266 nan 8.210 nan 0.000 0.499 244 D N 2.046 122.655 120.400 0.349 0.000 2.571 244 D HA -0.052 4.588 4.640 -0.000 0.000 0.231 244 D C 0.804 177.374 176.300 0.451 0.000 1.133 244 D CA 0.381 54.554 54.000 0.287 0.000 0.862 244 D CB 0.886 41.803 40.800 0.196 0.000 1.179 244 D HN 0.545 nan 8.370 nan 0.000 0.474 245 c N 3.237 121.958 118.600 0.202 0.000 2.500 245 c HA 0.015 4.585 4.570 -0.000 0.000 0.273 245 c C 1.817 175.940 174.090 0.055 0.000 1.428 245 c CA -0.102 56.227 56.329 0.000 0.000 1.766 245 c CB -1.158 41.247 42.510 -0.175 0.000 1.817 245 c HN 0.630 nan 8.230 nan 0.000 0.543 246 N N 0.988 119.775 118.700 0.144 0.000 2.327 246 N HA 0.156 4.896 4.740 -0.000 0.000 0.231 246 N C -0.471 175.120 175.510 0.136 0.000 1.130 246 N CA -0.024 53.094 53.050 0.114 0.000 0.845 246 N CB 0.146 38.667 38.487 0.057 0.000 1.073 246 N HN 0.339 nan 8.380 nan 0.000 0.496 247 I N 1.751 122.463 120.570 0.236 0.000 2.392 247 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 247 I C -2.358 173.692 176.117 -0.111 0.000 0.985 247 I CA -2.651 58.619 61.300 -0.051 0.000 1.221 247 I CB 1.238 39.056 38.000 -0.303 0.000 1.366 247 I HN -0.225 nan 8.210 nan 0.000 0.467 248 P HA 0.282 nan 4.420 nan 0.000 0.275 248 P C -1.167 176.014 177.300 -0.198 0.000 1.276 248 P CA 0.480 63.557 63.100 -0.038 0.000 0.782 248 P CB 0.142 31.838 31.700 -0.007 0.000 0.851 249 Y N 0.916 121.281 120.300 0.109 0.000 2.773 249 Y HA 0.440 4.990 4.550 -0.000 0.000 0.323 249 Y C 0.765 176.753 175.900 0.147 0.000 1.183 249 Y CA -1.306 56.675 58.100 -0.199 0.000 1.144 249 Y CB 1.195 39.081 38.460 -0.956 0.000 1.340 249 Y HN 0.221 nan 8.280 nan 0.000 0.531 250 Y N -0.496 119.723 120.300 -0.134 0.000 2.334 250 Y HA 0.371 4.921 4.550 -0.000 0.000 0.325 250 Y C -0.162 175.840 175.900 0.170 0.000 1.308 250 Y CA -0.921 57.101 58.100 -0.131 0.000 1.389 250 Y CB 0.927 38.960 38.460 -0.711 0.000 1.328 250 Y HN 0.291 nan 8.280 nan 0.000 0.532 251 c N 2.834 121.671 118.600 0.394 0.000 2.435 251 c HA 0.591 5.161 4.570 -0.000 0.000 0.333 251 c C -0.578 173.702 174.090 0.318 0.000 1.202 251 c CA -0.701 55.846 56.329 0.364 0.000 1.830 251 c CB 0.668 43.327 42.510 0.247 0.000 2.326 251 c HN 0.398 nan 8.230 nan 0.000 0.507 252 I N 2.231 122.930 120.570 0.214 0.000 2.500 252 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 252 I C -0.664 175.525 176.117 0.121 0.000 1.063 252 I CA -0.049 61.269 61.300 0.030 0.000 1.062 252 I CB 1.130 39.089 38.000 -0.068 0.000 1.223 252 I HN 0.626 nan 8.210 nan 0.000 0.435 253 c N 4.505 123.203 118.600 0.163 0.000 2.322 253 c HA 0.770 5.340 4.570 -0.000 0.000 0.324 253 c C 0.900 175.125 174.090 0.225 0.000 1.284 253 c CA -0.664 55.783 56.329 0.196 0.000 1.606 253 c CB 0.842 43.472 42.510 0.201 0.000 2.251 253 c HN 0.933 nan 8.230 nan 0.000 0.502 254 G N 2.340 111.236 108.800 0.159 0.000 2.343 254 G HA2 0.544 4.504 3.960 -0.000 0.000 0.319 254 G HA3 0.544 4.504 3.960 -0.000 0.000 0.319 254 G C -0.768 174.106 174.900 -0.043 0.000 1.126 254 G CA -0.282 44.819 45.100 0.000 0.000 0.889 254 G HN 0.741 nan 8.290 nan 0.000 0.457 255 K N 2.782 123.101 120.400 -0.135 0.000 2.579 255 K HA 0.217 4.537 4.320 -0.000 0.000 0.225 255 K C -0.483 176.059 176.600 -0.098 0.000 0.992 255 K CA -0.767 55.485 56.287 -0.059 0.000 1.018 255 K CB 0.490 32.998 32.500 0.013 0.000 1.249 255 K HN 0.283 nan 8.250 nan 0.000 0.489 256 K N 4.636 124.989 120.400 -0.078 0.000 2.315 256 K HA 0.024 4.344 4.320 -0.000 0.000 0.281 256 K C 1.284 177.856 176.600 -0.047 0.000 1.086 256 K CA 0.074 56.321 56.287 -0.067 0.000 1.042 256 K CB 0.083 32.557 32.500 -0.044 0.000 0.949 256 K HN 0.503 nan 8.250 nan 0.000 0.450 257 L N 1.539 122.732 121.223 -0.050 0.000 2.012 257 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 257 L C 1.094 177.945 176.870 -0.033 0.000 1.073 257 L CA 1.484 56.302 54.840 -0.037 0.000 0.748 257 L CB -0.613 41.425 42.059 -0.035 0.000 0.891 257 L HN 0.692 nan 8.230 nan 0.000 0.431 258 D N 0.532 120.911 120.400 -0.035 0.000 2.401 258 D HA -0.204 4.436 4.640 -0.000 0.000 0.217 258 D C 0.883 177.169 176.300 -0.024 0.000 0.978 258 D CA 0.750 54.732 54.000 -0.030 0.000 0.951 258 D CB -0.757 40.024 40.800 -0.032 0.000 0.879 258 D HN 0.522 nan 8.370 nan 0.000 0.497 259 K N 0.000 120.387 120.400 -0.022 0.000 2.780 259 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 259 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 259 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543