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 3oad_1_B DATA FIRST_RESID 171 DATA SEQUENCE SLGGQIVLGG SDPQHYEGNF HYINLIKTGV WQIQMKGVSV GSSTLLcEDG DATA SEQUENCE cLALVDTGAS YISGSTSSIE KLMEALGAKK RLFDYVVKcN EGPTLPDISF DATA SEQUENCE HLGGKEYTLT SADYVFQESY SSKKLcTLAI HAMDIPPPTG PTWALGATFI DATA SEQUENCE RKFYTEFDRR NNRIGFALAR H 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.619 174.600 0.032 0.000 1.055 171 S CA 0.000 58.221 58.200 0.034 0.000 1.107 171 S CB 0.000 63.217 63.200 0.028 0.000 0.593 172 L N 5.698 126.944 121.223 0.037 0.000 2.276 172 L HA 0.780 5.115 4.340 -0.008 0.000 0.286 172 L C 1.269 178.145 176.870 0.010 0.000 1.061 172 L CA 0.609 55.463 54.840 0.023 0.000 0.807 172 L CB 1.030 43.104 42.059 0.025 0.000 1.177 172 L HN 0.784 nan 8.230 nan 0.000 0.429 173 G N 2.876 111.680 108.800 0.006 0.000 2.511 173 G HA2 0.431 4.386 3.960 -0.008 0.000 0.217 173 G HA3 0.431 4.386 3.960 -0.008 0.000 0.217 173 G C 0.530 175.429 174.900 -0.002 0.000 1.133 173 G CA 0.637 45.742 45.100 0.008 0.000 0.792 173 G HN 1.167 nan 8.290 nan 0.000 0.539 174 G N -1.755 107.028 108.800 -0.029 0.000 2.343 174 G HA2 0.444 4.399 3.960 -0.008 0.000 0.289 174 G HA3 0.444 4.399 3.960 -0.008 0.000 0.289 174 G C -1.912 172.957 174.900 -0.052 0.000 1.295 174 G CA -0.157 44.912 45.100 -0.052 0.000 0.869 174 G HN 0.534 nan 8.290 nan 0.000 0.522 175 Q N -0.706 119.073 119.800 -0.036 0.000 2.443 175 Q HA 0.524 4.859 4.340 -0.008 0.000 0.258 175 Q C -2.008 174.010 176.000 0.030 0.000 0.967 175 Q CA -0.771 55.039 55.803 0.012 0.000 0.951 175 Q CB 2.362 31.129 28.738 0.049 0.000 1.459 175 Q HN 0.945 nan 8.270 nan 0.000 0.415 176 I N 3.402 123.993 120.570 0.034 0.000 2.460 176 I HA 0.580 4.745 4.170 -0.008 0.000 0.298 176 I C -1.266 174.896 176.117 0.074 0.000 0.989 176 I CA -0.862 60.458 61.300 0.033 0.000 1.173 176 I CB 1.569 39.569 38.000 0.001 0.000 1.338 176 I HN 0.464 nan 8.210 nan 0.000 0.456 177 V N 7.977 127.951 119.914 0.100 0.000 2.409 177 V HA 0.363 4.478 4.120 -0.008 0.000 0.291 177 V C -0.134 176.012 176.094 0.087 0.000 1.020 177 V CA -0.619 61.752 62.300 0.119 0.000 0.848 177 V CB 1.406 33.343 31.823 0.191 0.000 0.990 177 V HN 0.524 nan 8.190 nan 0.000 0.430 178 L N 4.721 125.984 121.223 0.067 0.000 2.265 178 L HA 0.724 5.059 4.340 -0.008 0.000 0.288 178 L C 1.232 178.140 176.870 0.062 0.000 1.058 178 L CA 0.340 55.213 54.840 0.054 0.000 0.809 178 L CB 0.947 43.030 42.059 0.039 0.000 1.179 178 L HN 0.938 nan 8.230 nan 0.000 0.429 179 G N 1.999 110.837 108.800 0.064 0.000 2.218 179 G HA2 -0.047 3.908 3.960 -0.008 0.000 0.216 179 G HA3 -0.047 3.908 3.960 -0.008 0.000 0.216 179 G C 0.213 175.159 174.900 0.076 0.000 0.994 179 G CA -0.232 44.906 45.100 0.062 0.000 0.637 179 G HN 1.163 nan 8.290 nan 0.000 0.505 180 G N -1.131 107.730 108.800 0.101 0.000 2.450 180 G HA2 0.815 4.770 3.960 -0.008 0.000 0.273 180 G HA3 0.815 4.770 3.960 -0.008 0.000 0.273 180 G C -0.498 174.526 174.900 0.208 0.000 1.221 180 G CA 0.922 46.103 45.100 0.136 0.000 0.900 180 G HN 1.847 nan 8.290 nan 0.000 0.483 181 S N -0.962 114.911 115.700 0.289 0.000 2.627 181 S HA 0.702 5.168 4.470 -0.008 0.000 0.283 181 S C -2.037 172.800 174.600 0.395 0.000 1.127 181 S CA -0.570 57.916 58.200 0.477 0.000 0.863 181 S CB 2.673 66.275 63.200 0.670 0.000 1.121 181 S HN 0.633 nan 8.310 nan 0.000 0.479 182 D N 0.899 121.562 120.400 0.440 0.000 2.441 182 D HA 0.482 5.118 4.640 -0.008 0.000 0.231 182 D C -2.008 174.152 176.300 -0.233 0.000 1.073 182 D CA -2.298 51.795 54.000 0.156 0.000 0.850 182 D CB 1.799 42.739 40.800 0.234 0.000 1.062 182 D HN 0.169 nan 8.370 nan 0.000 0.524 183 P HA -0.122 nan 4.420 nan 0.000 0.225 183 P C 1.210 178.035 177.300 -0.792 0.000 1.148 183 P CA 0.880 63.362 63.100 -1.029 0.000 0.779 183 P CB 0.080 31.462 31.700 -0.531 0.000 0.780 184 Q N -0.833 118.646 119.800 -0.534 0.000 2.364 184 Q HA -0.163 4.172 4.340 -0.008 0.000 0.207 184 Q C 0.701 176.346 176.000 -0.592 0.000 0.970 184 Q CA 1.504 56.987 55.803 -0.534 0.000 0.888 184 Q CB -0.759 27.672 28.738 -0.512 0.000 0.951 184 Q HN 0.395 nan 8.270 nan 0.000 0.469 185 H N -0.956 117.933 119.070 -0.302 0.000 2.784 185 H HA 0.231 4.782 4.556 -0.008 0.000 0.273 185 H C -0.873 174.337 175.328 -0.196 0.000 1.112 185 H CA -0.430 55.515 56.048 -0.171 0.000 1.162 185 H CB 0.543 30.335 29.762 0.051 0.000 1.586 185 H HN 0.407 nan 8.280 nan 0.000 0.548 186 Y N -0.975 119.119 120.300 -0.344 0.000 2.677 186 Y HA 0.568 5.114 4.550 -0.007 0.000 0.334 186 Y C -1.188 174.544 175.900 -0.279 0.000 1.154 186 Y CA -1.559 56.332 58.100 -0.349 0.000 1.070 186 Y CB 1.355 39.448 38.460 -0.611 0.000 1.294 186 Y HN 0.025 nan 8.280 nan 0.000 0.475 187 E N 0.474 120.696 120.200 0.036 0.000 2.392 187 E HA 0.665 5.010 4.350 -0.008 0.000 0.269 187 E C 0.148 176.757 176.600 0.015 0.000 0.924 187 E CA -0.993 55.387 56.400 -0.032 0.000 0.784 187 E CB 2.178 31.848 29.700 -0.049 0.000 1.292 187 E HN 1.340 nan 8.360 nan 0.000 0.447 188 G N 1.609 110.392 108.800 -0.028 0.000 2.547 188 G HA2 -0.268 3.688 3.960 -0.008 0.000 0.271 188 G HA3 -0.268 3.688 3.960 -0.008 0.000 0.271 188 G C -0.651 174.210 174.900 -0.065 0.000 1.209 188 G CA 0.082 45.161 45.100 -0.036 0.000 0.959 188 G HN 0.669 nan 8.290 nan 0.000 0.563 189 N N -0.521 118.088 118.700 -0.153 0.000 2.265 189 N HA 0.568 5.303 4.740 -0.008 0.000 0.300 189 N C -0.737 174.524 175.510 -0.414 0.000 1.148 189 N CA -0.597 52.321 53.050 -0.219 0.000 0.772 189 N CB 1.338 39.745 38.487 -0.133 0.000 1.434 189 N HN 0.263 nan 8.380 nan 0.000 0.481 190 F N 1.216 120.954 119.950 -0.353 0.000 2.608 190 F HA 0.033 4.555 4.527 -0.007 0.000 0.380 190 F C 1.089 176.495 175.800 -0.657 0.000 1.083 190 F CA 0.567 58.227 58.000 -0.568 0.000 1.266 190 F CB 0.051 38.562 39.000 -0.815 0.000 1.076 190 F HN 0.288 nan 8.300 nan 0.000 0.574 191 H N 2.275 121.299 119.070 -0.076 0.000 2.457 191 H HA 0.426 4.977 4.556 -0.009 0.000 0.335 191 H C -1.075 174.160 175.328 -0.155 0.000 1.115 191 H CA -0.563 55.473 56.048 -0.020 0.000 1.219 191 H CB 0.959 30.818 29.762 0.161 0.000 1.471 191 H HN 0.441 nan 8.280 nan 0.000 0.491 192 Y N 1.579 122.009 120.300 0.217 0.000 2.549 192 Y HA 0.489 5.034 4.550 -0.008 0.000 0.339 192 Y C -0.613 175.326 175.900 0.066 0.000 1.053 192 Y CA -1.011 57.121 58.100 0.055 0.000 1.105 192 Y CB 1.262 39.721 38.460 -0.001 0.000 1.258 192 Y HN 0.400 nan 8.280 nan 0.000 0.478 193 I N 1.469 122.147 120.570 0.181 0.000 2.512 193 I HA 0.201 4.366 4.170 -0.008 0.000 0.287 193 I C -0.461 175.705 176.117 0.081 0.000 1.069 193 I CA -0.702 60.669 61.300 0.119 0.000 1.056 193 I CB 1.492 39.555 38.000 0.104 0.000 1.229 193 I HN 0.562 nan 8.210 nan 0.000 0.429 194 N N 5.345 124.081 118.700 0.061 0.000 2.345 194 N HA 0.142 4.878 4.740 -0.008 0.000 0.243 194 N C -0.578 174.953 175.510 0.035 0.000 1.246 194 N CA -0.086 52.983 53.050 0.033 0.000 0.863 194 N CB 0.623 39.120 38.487 0.015 0.000 1.096 194 N HN 0.397 nan 8.380 nan 0.000 0.446 195 L N 2.750 123.987 121.223 0.024 0.000 2.452 195 L HA 0.085 4.420 4.340 -0.008 0.000 0.267 195 L C 1.709 178.575 176.870 -0.005 0.000 1.188 195 L CA -0.322 54.527 54.840 0.015 0.000 0.821 195 L CB 0.483 42.522 42.059 -0.033 0.000 1.102 195 L HN 0.594 nan 8.230 nan 0.000 0.470 196 I N 0.890 121.459 120.570 -0.001 0.000 2.202 196 I HA -0.190 3.975 4.170 -0.008 0.000 0.242 196 I C 0.720 176.822 176.117 -0.025 0.000 1.091 196 I CA 1.540 62.835 61.300 -0.007 0.000 1.368 196 I CB -0.183 37.819 38.000 0.002 0.000 1.058 196 I HN 0.654 nan 8.210 nan 0.000 0.410 197 K N -0.563 119.812 120.400 -0.041 0.000 2.469 197 K HA 0.447 4.762 4.320 -0.008 0.000 0.254 197 K C -0.469 176.067 176.600 -0.107 0.000 0.939 197 K CA -0.705 55.545 56.287 -0.062 0.000 0.812 197 K CB 1.595 34.064 32.500 -0.052 0.000 1.301 197 K HN -0.262 nan 8.250 nan 0.000 0.433 198 T N 0.358 114.836 114.554 -0.125 0.000 2.903 198 T HA 0.380 4.725 4.350 -0.008 0.000 0.314 198 T C 1.065 175.661 174.700 -0.174 0.000 1.078 198 T CA 1.705 63.693 62.100 -0.187 0.000 1.114 198 T CB 0.101 68.875 68.868 -0.157 0.000 0.987 198 T HN 0.965 nan 8.240 nan 0.000 0.548 199 G N 1.973 110.634 108.800 -0.232 0.000 2.612 199 G HA2 -0.099 3.856 3.960 -0.008 0.000 0.200 199 G HA3 -0.099 3.856 3.960 -0.008 0.000 0.200 199 G C -0.037 174.742 174.900 -0.202 0.000 1.053 199 G CA 0.066 45.059 45.100 -0.178 0.000 0.707 199 G HN 1.205 nan 8.290 nan 0.000 0.497 200 V N 0.661 120.439 119.914 -0.226 0.000 2.808 200 V HA 0.685 4.800 4.120 -0.008 0.000 0.308 200 V C -1.037 174.955 176.094 -0.171 0.000 1.099 200 V CA -0.980 61.228 62.300 -0.154 0.000 0.920 200 V CB 1.533 33.332 31.823 -0.040 0.000 1.014 200 V HN 0.425 nan 8.190 nan 0.000 0.425 201 W N 5.110 126.431 121.300 0.035 0.000 1.303 201 W HA 0.405 5.064 4.660 -0.000 0.000 0.478 201 W C 0.557 177.128 176.519 0.086 0.000 0.604 201 W CA 0.081 57.476 57.345 0.084 0.000 2.319 201 W CB 0.053 29.583 29.460 0.116 0.000 1.443 201 W HN 0.538 nan 8.180 nan 0.000 0.249 202 Q N 2.256 122.182 119.800 0.211 0.000 2.337 202 Q HA 0.562 4.897 4.340 -0.008 0.000 0.270 202 Q C -0.379 175.685 176.000 0.107 0.000 1.043 202 Q CA -0.791 55.100 55.803 0.146 0.000 0.794 202 Q CB 1.742 30.535 28.738 0.090 0.000 1.281 202 Q HN 0.406 nan 8.270 nan 0.000 0.446 203 I N -0.774 119.853 120.570 0.094 0.000 2.957 203 I HA 0.555 4.720 4.170 -0.008 0.000 0.310 203 I C -0.603 175.537 176.117 0.038 0.000 1.063 203 I CA -1.320 60.018 61.300 0.063 0.000 1.033 203 I CB 1.802 39.845 38.000 0.071 0.000 1.230 203 I HN 0.472 nan 8.210 nan 0.000 0.447 204 Q N 2.765 122.578 119.800 0.021 0.000 2.313 204 Q HA 0.369 4.704 4.340 -0.008 0.000 0.266 204 Q C -0.828 175.157 176.000 -0.026 0.000 0.989 204 Q CA 0.260 56.063 55.803 0.001 0.000 0.890 204 Q CB 0.992 29.724 28.738 -0.010 0.000 1.200 204 Q HN 0.724 nan 8.270 nan 0.000 0.396 205 M N 3.746 123.324 119.600 -0.037 0.000 2.404 205 M HA 0.345 4.820 4.480 -0.008 0.000 0.338 205 M C -0.532 175.715 176.300 -0.090 0.000 1.150 205 M CA -0.072 55.181 55.300 -0.078 0.000 1.016 205 M CB 1.129 33.657 32.600 -0.121 0.000 1.672 205 M HN 0.610 nan 8.290 nan 0.000 0.448 206 K N 2.375 122.697 120.400 -0.130 0.000 2.414 206 K HA 0.456 4.771 4.320 -0.008 0.000 0.204 206 K C -0.370 176.244 176.600 0.025 0.000 1.026 206 K CA -0.123 56.089 56.287 -0.126 0.000 1.108 206 K CB 1.033 33.276 32.500 -0.428 0.000 0.855 206 K HN 0.906 nan 8.250 nan 0.000 0.517 207 G N 0.428 109.223 108.800 -0.008 0.000 2.301 207 G HA2 0.031 3.986 3.960 -0.008 0.000 0.290 207 G HA3 0.031 3.986 3.960 -0.008 0.000 0.290 207 G C -1.599 173.211 174.900 -0.151 0.000 1.669 207 G CA -1.025 44.054 45.100 -0.035 0.000 0.945 207 G HN -0.092 nan 8.290 nan 0.000 0.710 208 V N 1.579 121.336 119.914 -0.262 0.000 2.357 208 V HA 0.656 4.771 4.120 -0.008 0.000 0.284 208 V C 0.626 176.532 176.094 -0.312 0.000 1.018 208 V CA -0.565 61.463 62.300 -0.453 0.000 0.841 208 V CB 1.455 32.884 31.823 -0.656 0.000 0.991 208 V HN 0.838 nan 8.190 nan 0.000 0.437 209 S N 3.544 119.046 115.700 -0.330 0.000 2.585 209 S HA 0.628 5.093 4.470 -0.008 0.000 0.277 209 S C -0.246 174.226 174.600 -0.213 0.000 1.241 209 S CA -0.478 57.591 58.200 -0.218 0.000 1.041 209 S CB 1.637 64.731 63.200 -0.176 0.000 0.987 209 S HN 0.496 nan 8.310 nan 0.000 0.512 210 V N 2.997 122.832 119.914 -0.131 0.000 2.357 210 V HA 0.712 4.828 4.120 -0.008 0.000 0.281 210 V C 0.705 176.767 176.094 -0.053 0.000 1.015 210 V CA 0.247 62.491 62.300 -0.094 0.000 0.827 210 V CB 0.028 31.806 31.823 -0.074 0.000 1.018 210 V HN 1.233 nan 8.190 nan 0.000 0.432 211 G N 4.841 113.619 108.800 -0.037 0.000 2.488 211 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.237 211 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.237 211 G C 0.682 175.558 174.900 -0.041 0.000 1.209 211 G CA 0.284 45.370 45.100 -0.023 0.000 0.929 211 G HN 1.488 nan 8.290 nan 0.000 0.578 212 S N -0.524 115.154 115.700 -0.038 0.000 2.577 212 S HA 0.539 5.004 4.470 -0.008 0.000 0.219 212 S C 0.866 175.432 174.600 -0.057 0.000 0.962 212 S CA 1.085 59.255 58.200 -0.050 0.000 0.921 212 S CB -0.003 63.173 63.200 -0.041 0.000 0.789 212 S HN 2.152 nan 8.310 nan 0.000 0.497 213 S N 1.012 116.680 115.700 -0.054 0.000 2.509 213 S HA 0.524 4.989 4.470 -0.008 0.000 0.297 213 S C -0.321 174.240 174.600 -0.065 0.000 1.118 213 S CA -0.532 57.637 58.200 -0.051 0.000 1.074 213 S CB 1.274 64.453 63.200 -0.035 0.000 1.038 213 S HN 0.148 nan 8.310 nan 0.000 0.498 214 T N 5.398 119.916 114.554 -0.059 0.000 2.863 214 T HA 0.211 4.556 4.350 -0.008 0.000 0.299 214 T C 1.117 175.791 174.700 -0.043 0.000 0.973 214 T CA -0.550 61.512 62.100 -0.063 0.000 0.994 214 T CB 0.112 68.950 68.868 -0.051 0.000 0.961 214 T HN 0.526 nan 8.240 nan 0.000 0.552 215 L N 2.751 123.944 121.223 -0.049 0.000 2.156 215 L HA 0.277 4.612 4.340 -0.008 0.000 0.208 215 L C 0.521 177.393 176.870 0.003 0.000 1.095 215 L CA 1.544 56.371 54.840 -0.022 0.000 0.770 215 L CB -0.438 41.606 42.059 -0.025 0.000 0.914 215 L HN 0.545 nan 8.230 nan 0.000 0.439 216 L N -3.480 117.741 121.223 -0.004 0.000 2.491 216 L HA 0.273 4.608 4.340 -0.008 0.000 0.254 216 L C 0.546 177.429 176.870 0.022 0.000 1.048 216 L CA -0.569 54.301 54.840 0.050 0.000 0.855 216 L CB 2.121 44.267 42.059 0.145 0.000 1.466 216 L HN -0.113 nan 8.230 nan 0.000 0.409 217 c N 0.998 119.648 118.600 0.083 0.000 4.365 217 c HA -0.136 4.429 4.570 -0.008 0.000 0.299 217 c C 1.479 175.584 174.090 0.025 0.000 1.409 217 c CA 0.823 57.187 56.329 0.058 0.000 2.007 217 c CB -1.885 40.596 42.510 -0.050 0.000 1.264 217 c HN 0.982 nan 8.230 nan 0.000 0.777 218 E N 0.146 120.366 120.200 0.033 0.000 2.285 218 E HA 0.047 4.392 4.350 -0.008 0.000 0.194 218 E C 1.107 177.722 176.600 0.026 0.000 0.997 218 E CA 1.369 57.783 56.400 0.024 0.000 0.845 218 E CB -0.085 29.627 29.700 0.021 0.000 0.782 218 E HN 0.726 nan 8.360 nan 0.000 0.491 219 D N 0.472 120.889 120.400 0.029 0.000 2.643 219 D HA 0.272 4.907 4.640 -0.008 0.000 0.244 219 D C 0.232 176.545 176.300 0.023 0.000 1.257 219 D CA 0.474 54.489 54.000 0.025 0.000 0.831 219 D CB 0.277 41.094 40.800 0.027 0.000 1.043 219 D HN 0.165 nan 8.370 nan 0.000 0.488 220 G N 0.979 109.789 108.800 0.016 0.000 2.757 220 G HA2 -0.097 3.859 3.960 -0.008 0.000 0.686 220 G HA3 -0.097 3.859 3.960 -0.008 0.000 0.686 220 G C 0.107 175.029 174.900 0.037 0.000 1.452 220 G CA -0.502 44.603 45.100 0.009 0.000 0.922 220 G HN 0.630 nan 8.290 nan 0.000 0.588 221 c N 0.384 119.007 118.600 0.039 0.000 3.284 221 c HA 0.840 5.405 4.570 -0.008 0.000 0.348 221 c C -0.305 173.837 174.090 0.086 0.000 1.448 221 c CA -1.264 55.123 56.329 0.097 0.000 1.223 221 c CB 0.757 43.379 42.510 0.187 0.000 1.588 221 c HN 1.282 nan 8.230 nan 0.000 0.451 222 L N 1.588 122.898 121.223 0.146 0.000 2.334 222 L HA 0.825 5.160 4.340 -0.008 0.000 0.272 222 L C 0.325 177.291 176.870 0.159 0.000 1.020 222 L CA -0.448 54.462 54.840 0.118 0.000 0.812 222 L CB 1.534 43.654 42.059 0.101 0.000 1.264 222 L HN 1.095 nan 8.230 nan 0.000 0.439 223 A N 2.573 125.450 122.820 0.095 0.000 2.385 223 A HA 0.639 4.954 4.320 -0.008 0.000 0.290 223 A C -1.233 176.399 177.584 0.081 0.000 1.094 223 A CA -0.435 51.650 52.037 0.078 0.000 0.729 223 A CB 1.237 20.208 19.000 -0.047 0.000 1.194 223 A HN 0.535 nan 8.150 nan 0.000 0.442 224 L N 3.457 124.744 121.223 0.108 0.000 2.305 224 L HA 0.561 4.896 4.340 -0.008 0.000 0.281 224 L C -0.429 176.515 176.870 0.124 0.000 1.085 224 L CA 0.109 55.028 54.840 0.131 0.000 0.813 224 L CB 1.493 43.627 42.059 0.125 0.000 1.157 224 L HN 0.413 nan 8.230 nan 0.000 0.436 225 V N 4.870 124.906 119.914 0.204 0.000 2.288 225 V HA 0.269 4.384 4.120 -0.008 0.000 0.266 225 V C -0.358 175.882 176.094 0.242 0.000 1.048 225 V CA -0.518 61.923 62.300 0.235 0.000 0.842 225 V CB 0.553 32.563 31.823 0.312 0.000 1.064 225 V HN 0.676 nan 8.190 nan 0.000 0.472 226 D N 3.545 124.038 120.400 0.156 0.000 2.473 226 D HA 0.169 4.804 4.640 -0.008 0.000 0.226 226 D C 1.494 177.836 176.300 0.072 0.000 1.089 226 D CA -0.023 54.033 54.000 0.093 0.000 0.883 226 D CB 1.825 42.681 40.800 0.093 0.000 1.029 226 D HN 0.606 nan 8.370 nan 0.000 0.517 227 T N -0.187 114.371 114.554 0.006 0.000 2.881 227 T HA -0.054 4.291 4.350 -0.008 0.000 0.270 227 T C 1.689 176.380 174.700 -0.014 0.000 1.068 227 T CA 0.776 62.874 62.100 -0.003 0.000 1.131 227 T CB -0.048 68.761 68.868 -0.099 0.000 0.871 227 T HN 0.299 nan 8.240 nan 0.000 0.479 228 G N 0.802 109.587 108.800 -0.026 0.000 3.210 228 G HA2 0.527 4.483 3.960 -0.008 0.000 0.220 228 G HA3 0.527 4.483 3.960 -0.008 0.000 0.220 228 G C 0.264 175.161 174.900 -0.005 0.000 1.200 228 G CA -0.017 45.070 45.100 -0.022 0.000 0.834 228 G HN 0.853 nan 8.290 nan 0.000 0.524 229 A N -0.358 122.471 122.820 0.016 0.000 2.330 229 A HA 0.667 4.982 4.320 -0.008 0.000 0.327 229 A C 1.241 178.815 177.584 -0.018 0.000 1.155 229 A CA -0.174 51.877 52.037 0.023 0.000 0.803 229 A CB 1.338 20.393 19.000 0.091 0.000 1.208 229 A HN 0.118 nan 8.150 nan 0.000 0.477 230 S N 0.540 116.157 115.700 -0.138 0.000 2.383 230 S HA 0.018 4.483 4.470 -0.008 0.000 0.227 230 S C 0.133 174.642 174.600 -0.152 0.000 1.026 230 S CA 1.317 59.340 58.200 -0.294 0.000 0.981 230 S CB -0.329 62.424 63.200 -0.745 0.000 0.818 230 S HN 0.674 nan 8.310 nan 0.000 0.472 231 Y N -0.289 120.050 120.300 0.066 0.000 2.630 231 Y HA 0.568 5.112 4.550 -0.009 0.000 0.337 231 Y C 0.049 176.054 175.900 0.174 0.000 1.051 231 Y CA -2.346 55.816 58.100 0.103 0.000 1.121 231 Y CB 0.448 38.900 38.460 -0.013 0.000 1.299 231 Y HN -0.066 nan 8.280 nan 0.000 0.498 232 I N 1.928 122.734 120.570 0.394 0.000 2.416 232 I HA 0.248 4.413 4.170 -0.008 0.000 0.288 232 I C -0.135 176.199 176.117 0.361 0.000 1.051 232 I CA 0.031 61.516 61.300 0.308 0.000 1.375 232 I CB 0.571 38.725 38.000 0.256 0.000 1.407 232 I HN 0.591 nan 8.210 nan 0.000 0.516 233 S N 4.952 120.833 115.700 0.302 0.000 2.513 233 S HA 0.871 5.336 4.470 -0.008 0.000 0.299 233 S C -0.393 174.164 174.600 -0.072 0.000 1.087 233 S CA -0.608 57.681 58.200 0.148 0.000 1.012 233 S CB 2.035 65.283 63.200 0.080 0.000 1.044 233 S HN 0.715 nan 8.310 nan 0.000 0.485 234 G N 1.062 109.587 108.800 -0.458 0.000 2.788 234 G HA2 0.638 4.593 3.960 -0.008 0.000 0.293 234 G HA3 0.638 4.593 3.960 -0.008 0.000 0.293 234 G C -0.177 174.333 174.900 -0.650 0.000 1.305 234 G CA -0.564 43.859 45.100 -1.127 0.000 1.005 234 G HN 1.330 nan 8.290 nan 0.000 0.496 235 S N -1.126 114.189 115.700 -0.641 0.000 2.576 235 S HA 0.134 4.599 4.470 -0.008 0.000 0.272 235 S C 1.425 175.866 174.600 -0.265 0.000 1.352 235 S CA 0.659 58.657 58.200 -0.338 0.000 1.021 235 S CB 0.900 63.950 63.200 -0.250 0.000 0.887 235 S HN 0.513 nan 8.310 nan 0.000 0.542 236 T N 1.862 116.322 114.554 -0.156 0.000 2.720 236 T HA -0.156 4.189 4.350 -0.008 0.000 0.268 236 T C 2.260 176.912 174.700 -0.081 0.000 1.037 236 T CA 1.876 63.921 62.100 -0.091 0.000 1.144 236 T CB -0.796 68.044 68.868 -0.046 0.000 0.864 236 T HN 0.917 nan 8.240 nan 0.000 0.444 237 S N 1.251 116.901 115.700 -0.084 0.000 2.383 237 S HA -0.091 4.374 4.470 -0.008 0.000 0.227 237 S C 2.274 176.834 174.600 -0.068 0.000 1.026 237 S CA 1.449 59.615 58.200 -0.056 0.000 0.981 237 S CB -0.510 62.666 63.200 -0.039 0.000 0.818 237 S HN 0.400 nan 8.310 nan 0.000 0.472 238 S N 2.003 117.626 115.700 -0.129 0.000 2.355 238 S HA 0.118 4.584 4.470 -0.008 0.000 0.222 238 S C 1.848 176.369 174.600 -0.131 0.000 1.031 238 S CA 1.192 59.321 58.200 -0.117 0.000 0.993 238 S CB -0.403 62.619 63.200 -0.297 0.000 0.859 238 S HN 0.444 nan 8.310 nan 0.000 0.453 239 I N 2.023 122.456 120.570 -0.229 0.000 2.439 239 I HA -0.070 4.095 4.170 -0.008 0.000 0.251 239 I C 2.291 178.277 176.117 -0.219 0.000 1.139 239 I CA 1.051 62.214 61.300 -0.229 0.000 1.438 239 I CB -1.364 36.483 38.000 -0.255 0.000 1.085 239 I HN 0.372 nan 8.210 nan 0.000 0.427 240 E N 0.960 121.094 120.200 -0.109 0.000 2.070 240 E HA -0.288 4.058 4.350 -0.008 0.000 0.197 240 E C 2.172 178.741 176.600 -0.052 0.000 1.004 240 E CA 1.615 57.992 56.400 -0.039 0.000 0.805 240 E CB -0.074 29.636 29.700 0.017 0.000 0.744 240 E HN 0.379 nan 8.360 nan 0.000 0.451 241 K N 0.554 120.930 120.400 -0.040 0.000 2.002 241 K HA -0.176 4.139 4.320 -0.008 0.000 0.209 241 K C 2.220 178.800 176.600 -0.032 0.000 1.048 241 K CA 0.927 57.203 56.287 -0.019 0.000 0.930 241 K CB -0.202 32.302 32.500 0.007 0.000 0.714 241 K HN 0.002 nan 8.250 nan 0.000 0.438 242 L N 0.903 122.104 121.223 -0.037 0.000 2.043 242 L HA -0.234 4.102 4.340 -0.008 0.000 0.212 242 L C 2.086 178.891 176.870 -0.108 0.000 1.075 242 L CA 1.809 56.621 54.840 -0.046 0.000 0.752 242 L CB -0.338 41.716 42.059 -0.008 0.000 0.891 242 L HN 0.305 nan 8.230 nan 0.000 0.432 243 M N -1.153 118.327 119.600 -0.200 0.000 2.156 243 M HA -0.126 4.349 4.480 -0.008 0.000 0.264 243 M C 2.179 178.437 176.300 -0.071 0.000 1.067 243 M CA 1.201 56.359 55.300 -0.237 0.000 1.131 243 M CB -1.282 30.946 32.600 -0.620 0.000 1.368 243 M HN 0.316 nan 8.290 nan 0.000 0.416 244 E N 0.584 120.761 120.200 -0.037 0.000 2.068 244 E HA -0.221 4.124 4.350 -0.008 0.000 0.207 244 E C 1.917 178.519 176.600 0.003 0.000 1.032 244 E CA 2.040 58.441 56.400 0.003 0.000 0.839 244 E CB -0.173 29.529 29.700 0.003 0.000 0.758 244 E HN 0.491 nan 8.360 nan 0.000 0.457 245 A N 0.272 123.085 122.820 -0.010 0.000 2.070 245 A HA -0.110 4.205 4.320 -0.008 0.000 0.220 245 A C 2.152 179.739 177.584 0.006 0.000 1.159 245 A CA 0.943 52.977 52.037 -0.005 0.000 0.656 245 A CB -0.316 18.675 19.000 -0.015 0.000 0.800 245 A HN 0.200 nan 8.150 nan 0.000 0.453 246 L N -1.769 119.458 121.223 0.006 0.000 2.607 246 L HA 0.267 4.602 4.340 -0.008 0.000 0.228 246 L C 1.652 178.554 176.870 0.053 0.000 1.123 246 L CA 0.475 55.337 54.840 0.037 0.000 0.890 246 L CB 0.041 42.124 42.059 0.041 0.000 1.103 246 L HN 0.493 nan 8.230 nan 0.000 0.468 247 G N 0.591 109.418 108.800 0.045 0.000 2.155 247 G HA2 -0.312 3.644 3.960 -0.008 0.000 0.257 247 G HA3 -0.312 3.644 3.960 -0.008 0.000 0.257 247 G C 0.438 175.384 174.900 0.077 0.000 0.983 247 G CA 0.206 45.338 45.100 0.054 0.000 0.676 247 G HN 0.508 nan 8.290 nan 0.000 0.528 248 A N -0.679 122.198 122.820 0.095 0.000 2.371 248 A HA 0.717 5.033 4.320 -0.008 0.000 0.257 248 A C 0.404 178.124 177.584 0.226 0.000 1.089 248 A CA 0.377 52.509 52.037 0.157 0.000 0.794 248 A CB 0.562 19.661 19.000 0.166 0.000 1.029 248 A HN 0.334 nan 8.150 nan 0.000 0.488 249 K N 0.975 121.500 120.400 0.208 0.000 2.159 249 K HA 0.314 4.629 4.320 -0.008 0.000 0.266 249 K C -0.098 176.512 176.600 0.016 0.000 0.975 249 K CA -0.291 56.075 56.287 0.132 0.000 0.865 249 K CB 1.335 33.867 32.500 0.052 0.000 1.087 249 K HN 0.639 nan 8.250 nan 0.000 0.446 250 K N 3.338 123.660 120.400 -0.130 0.000 2.339 250 K HA 0.182 4.497 4.320 -0.008 0.000 0.286 250 K C -0.410 175.978 176.600 -0.353 0.000 1.050 250 K CA 0.052 56.015 56.287 -0.539 0.000 0.956 250 K CB 0.510 32.811 32.500 -0.331 0.000 0.990 250 K HN 0.481 nan 8.250 nan 0.000 0.475 251 R N 2.765 123.019 120.500 -0.410 0.000 2.943 251 R HA 0.239 4.574 4.340 -0.008 0.000 0.246 251 R C 1.053 177.164 176.300 -0.315 0.000 1.201 251 R CA -0.905 55.034 56.100 -0.269 0.000 1.056 251 R CB 0.366 30.562 30.300 -0.173 0.000 1.243 251 R HN 0.463 nan 8.270 nan 0.000 0.498 252 L N 0.197 121.189 121.223 -0.385 0.000 2.129 252 L HA -0.141 4.194 4.340 -0.008 0.000 0.212 252 L C 0.821 177.312 176.870 -0.631 0.000 1.087 252 L CA 2.062 56.517 54.840 -0.642 0.000 0.757 252 L CB -0.010 41.423 42.059 -1.043 0.000 0.896 252 L HN 0.564 nan 8.230 nan 0.000 0.434 253 F N -2.312 117.615 119.950 -0.038 0.000 2.834 253 F HA 0.262 4.784 4.527 -0.009 0.000 0.332 253 F C 0.205 176.032 175.800 0.045 0.000 1.056 253 F CA -0.873 57.140 58.000 0.022 0.000 1.178 253 F CB 0.079 39.102 39.000 0.039 0.000 1.037 253 F HN 0.110 nan 8.300 nan 0.000 0.580 254 D N -1.935 118.527 120.400 0.103 0.000 2.615 254 D HA 0.237 4.872 4.640 -0.008 0.000 0.267 254 D C -1.444 174.805 176.300 -0.084 0.000 1.236 254 D CA -0.618 53.437 54.000 0.092 0.000 0.839 254 D CB 1.055 41.930 40.800 0.125 0.000 1.380 254 D HN -0.129 nan 8.370 nan 0.000 0.433 255 Y N -0.650 119.680 120.300 0.051 0.000 2.387 255 Y HA 0.529 5.074 4.550 -0.008 0.000 0.336 255 Y C 0.415 176.346 175.900 0.052 0.000 1.067 255 Y CA -0.764 57.362 58.100 0.044 0.000 1.114 255 Y CB 2.135 40.619 38.460 0.041 0.000 1.208 255 Y HN 0.442 nan 8.280 nan 0.000 0.458 256 V N 1.359 121.382 119.914 0.181 0.000 2.914 256 V HA 0.934 5.049 4.120 -0.008 0.000 0.314 256 V C -0.745 175.426 176.094 0.129 0.000 1.084 256 V CA -1.051 61.328 62.300 0.132 0.000 0.963 256 V CB 1.271 33.139 31.823 0.074 0.000 1.025 256 V HN 0.635 nan 8.190 nan 0.000 0.432 257 V N -0.184 119.793 119.914 0.105 0.000 3.103 257 V HA 0.680 4.795 4.120 -0.008 0.000 0.318 257 V C -0.195 175.932 176.094 0.056 0.000 1.114 257 V CA -1.143 61.207 62.300 0.083 0.000 1.020 257 V CB 1.778 33.653 31.823 0.085 0.000 1.085 257 V HN 0.977 nan 8.190 nan 0.000 0.446 258 K N 0.517 120.945 120.400 0.047 0.000 2.298 258 K HA 0.272 4.588 4.320 -0.008 0.000 0.280 258 K C 0.819 177.436 176.600 0.028 0.000 1.032 258 K CA -0.148 56.160 56.287 0.035 0.000 0.958 258 K CB 1.130 33.651 32.500 0.035 0.000 0.978 258 K HN 0.866 nan 8.250 nan 0.000 0.472 259 c N 2.178 120.786 118.600 0.013 0.000 2.413 259 c HA -0.142 4.423 4.570 -0.008 0.000 0.277 259 c C 2.343 176.434 174.090 0.002 0.000 1.265 259 c CA 1.154 57.471 56.329 -0.021 0.000 1.752 259 c CB -1.105 41.374 42.510 -0.052 0.000 1.998 259 c HN 0.922 nan 8.230 nan 0.000 0.489 260 N N 1.836 120.568 118.700 0.054 0.000 2.443 260 N HA -0.173 4.562 4.740 -0.008 0.000 0.184 260 N C 1.252 176.813 175.510 0.085 0.000 1.037 260 N CA 1.644 54.756 53.050 0.102 0.000 0.896 260 N CB -0.625 37.912 38.487 0.085 0.000 0.959 260 N HN 0.783 nan 8.380 nan 0.000 0.442 261 E N -0.265 119.968 120.200 0.055 0.000 2.452 261 E HA 0.127 4.472 4.350 -0.008 0.000 0.197 261 E C 1.959 178.580 176.600 0.036 0.000 1.022 261 E CA 0.301 56.730 56.400 0.048 0.000 0.890 261 E CB -0.343 29.384 29.700 0.045 0.000 0.918 261 E HN 0.295 nan 8.360 nan 0.000 0.496 262 G N 3.211 112.020 108.800 0.016 0.000 2.649 262 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.220 262 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.220 262 G C -0.605 174.276 174.900 -0.032 0.000 1.189 262 G CA 1.239 46.323 45.100 -0.028 0.000 0.777 262 G HN 0.338 nan 8.290 nan 0.000 0.602 263 P HA 0.027 nan 4.420 nan 0.000 0.230 263 P C 1.713 179.019 177.300 0.011 0.000 1.158 263 P CA 1.895 65.015 63.100 0.033 0.000 0.769 263 P CB -0.063 31.708 31.700 0.119 0.000 0.807 264 T N -5.157 109.408 114.554 0.019 0.000 3.001 264 T HA 0.186 4.531 4.350 -0.008 0.000 0.251 264 T C 0.730 175.447 174.700 0.028 0.000 1.040 264 T CA -0.222 61.891 62.100 0.021 0.000 0.985 264 T CB -0.631 68.254 68.868 0.028 0.000 1.011 264 T HN -0.079 nan 8.240 nan 0.000 0.509 265 L N 3.330 124.571 121.223 0.029 0.000 2.543 265 L HA 0.200 4.535 4.340 -0.008 0.000 0.285 265 L C -1.733 175.195 176.870 0.098 0.000 1.236 265 L CA -1.353 53.532 54.840 0.075 0.000 0.871 265 L CB 0.101 42.219 42.059 0.098 0.000 1.121 265 L HN 0.178 nan 8.230 nan 0.000 0.501 266 P HA 0.094 nan 4.420 nan 0.000 0.274 266 P C -1.002 176.404 177.300 0.176 0.000 1.231 266 P CA -0.635 62.529 63.100 0.106 0.000 0.790 266 P CB 0.551 32.290 31.700 0.064 0.000 0.951 267 D N 0.958 121.432 120.400 0.123 0.000 2.548 267 D HA 0.036 4.671 4.640 -0.008 0.000 0.231 267 D C 0.222 176.572 176.300 0.084 0.000 1.142 267 D CA 0.968 55.050 54.000 0.136 0.000 0.866 267 D CB -0.004 40.836 40.800 0.068 0.000 1.190 267 D HN 0.241 nan 8.370 nan 0.000 0.469 268 I N 1.433 122.052 120.570 0.083 0.000 2.406 268 I HA 0.187 4.352 4.170 -0.008 0.000 0.290 268 I C -0.130 175.895 176.117 -0.154 0.000 0.999 268 I CA -0.480 60.745 61.300 -0.126 0.000 1.124 268 I CB 1.582 39.422 38.000 -0.266 0.000 1.289 268 I HN 0.072 nan 8.210 nan 0.000 0.441 269 S N 5.545 121.051 115.700 -0.324 0.000 2.503 269 S HA 0.653 5.118 4.470 -0.008 0.000 0.301 269 S C -0.833 173.482 174.600 -0.476 0.000 1.087 269 S CA -0.469 57.599 58.200 -0.220 0.000 1.042 269 S CB 1.158 64.295 63.200 -0.105 0.000 1.043 269 S HN 0.273 nan 8.310 nan 0.000 0.489 270 F N 1.820 121.812 119.950 0.071 0.000 2.427 270 F HA 0.305 4.826 4.527 -0.009 0.000 0.348 270 F C 0.610 176.486 175.800 0.127 0.000 1.125 270 F CA -0.678 57.331 58.000 0.015 0.000 0.989 270 F CB 0.883 39.872 39.000 -0.018 0.000 1.165 270 F HN 0.632 nan 8.300 nan 0.000 0.442 271 H N 5.377 124.479 119.070 0.054 0.000 2.934 271 H HA 0.506 5.058 4.556 -0.007 0.000 0.273 271 H C -1.125 174.256 175.328 0.089 0.000 1.121 271 H CA -0.320 55.758 56.048 0.049 0.000 1.451 271 H CB 0.446 30.193 29.762 -0.024 0.000 1.469 271 H HN 0.579 nan 8.280 nan 0.000 0.476 272 L N 5.667 127.084 121.223 0.322 0.000 2.446 272 L HA 0.285 4.621 4.340 -0.008 0.000 0.268 272 L C 0.898 177.914 176.870 0.245 0.000 0.975 272 L CA -0.147 54.812 54.840 0.199 0.000 0.848 272 L CB 1.811 43.943 42.059 0.123 0.000 1.225 272 L HN 1.032 nan 8.230 nan 0.000 0.410 273 G N 2.714 111.561 108.800 0.079 0.000 2.565 273 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.295 273 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.295 273 G C 0.792 175.731 174.900 0.066 0.000 1.165 273 G CA 0.358 45.509 45.100 0.085 0.000 0.977 273 G HN 0.915 nan 8.290 nan 0.000 0.546 274 G N 0.264 109.114 108.800 0.084 0.000 2.985 274 G HA2 0.445 4.400 3.960 -0.008 0.000 0.209 274 G HA3 0.445 4.400 3.960 -0.008 0.000 0.209 274 G C 0.649 175.572 174.900 0.039 0.000 1.165 274 G CA 1.381 46.511 45.100 0.050 0.000 0.776 274 G HN 0.665 nan 8.290 nan 0.000 0.541 275 K N 0.135 120.569 120.400 0.056 0.000 2.443 275 K HA 0.395 4.710 4.320 -0.008 0.000 0.251 275 K C -0.940 175.611 176.600 -0.081 0.000 0.972 275 K CA -0.788 55.407 56.287 -0.153 0.000 0.833 275 K CB 1.919 34.111 32.500 -0.514 0.000 1.317 275 K HN -0.105 nan 8.250 nan 0.000 0.441 276 E N 1.472 121.516 120.200 -0.260 0.000 2.227 276 E HA 0.174 4.519 4.350 -0.008 0.000 0.282 276 E C -1.101 175.268 176.600 -0.386 0.000 1.015 276 E CA -0.193 56.090 56.400 -0.194 0.000 0.823 276 E CB 0.833 30.427 29.700 -0.177 0.000 1.081 276 E HN 0.383 nan 8.360 nan 0.000 0.396 277 Y N 0.967 121.263 120.300 -0.007 0.000 2.478 277 Y HA 0.193 4.739 4.550 -0.008 0.000 0.329 277 Y C 0.250 176.306 175.900 0.261 0.000 0.967 277 Y CA -0.431 57.621 58.100 -0.081 0.000 1.255 277 Y CB 1.395 39.723 38.460 -0.220 0.000 1.103 277 Y HN 0.120 nan 8.280 nan 0.000 0.497 278 T N 5.519 120.300 114.554 0.378 0.000 2.758 278 T HA 0.530 4.875 4.350 -0.008 0.000 0.285 278 T C -0.234 174.672 174.700 0.343 0.000 0.981 278 T CA -0.605 61.677 62.100 0.304 0.000 0.965 278 T CB 0.356 69.312 68.868 0.148 0.000 0.927 278 T HN 0.349 nan 8.240 nan 0.000 0.448 279 L N 3.743 125.169 121.223 0.338 0.000 2.317 279 L HA 0.533 4.868 4.340 -0.008 0.000 0.281 279 L C 1.270 178.301 176.870 0.268 0.000 1.024 279 L CA -0.997 54.014 54.840 0.285 0.000 0.810 279 L CB 1.516 43.818 42.059 0.405 0.000 1.240 279 L HN 0.698 nan 8.230 nan 0.000 0.427 280 T N -2.052 112.592 114.554 0.149 0.000 2.852 280 T HA 0.160 4.505 4.350 -0.008 0.000 0.281 280 T C 1.266 175.907 174.700 -0.099 0.000 0.993 280 T CA -0.073 62.074 62.100 0.078 0.000 0.933 280 T CB 1.254 70.122 68.868 -0.000 0.000 1.187 280 T HN 0.657 nan 8.240 nan 0.000 0.559 281 S N 0.276 115.802 115.700 -0.289 0.000 2.402 281 S HA -0.031 4.434 4.470 -0.008 0.000 0.229 281 S C 2.410 176.685 174.600 -0.542 0.000 1.021 281 S CA 0.605 58.368 58.200 -0.728 0.000 0.974 281 S CB -1.262 61.692 63.200 -0.409 0.000 0.800 281 S HN 1.028 nan 8.310 nan 0.000 0.484 282 A N 2.196 124.848 122.820 -0.279 0.000 2.076 282 A HA -0.139 4.176 4.320 -0.008 0.000 0.220 282 A C 1.781 179.232 177.584 -0.222 0.000 1.160 282 A CA 1.646 53.559 52.037 -0.207 0.000 0.653 282 A CB -0.546 18.378 19.000 -0.126 0.000 0.801 282 A HN 0.544 nan 8.150 nan 0.000 0.455 283 D N -2.117 118.163 120.400 -0.200 0.000 2.305 283 D HA 0.019 4.654 4.640 -0.008 0.000 0.206 283 D C 1.142 177.409 176.300 -0.055 0.000 0.974 283 D CA 1.383 55.320 54.000 -0.104 0.000 0.871 283 D CB -0.027 40.773 40.800 0.000 0.000 0.947 283 D HN 0.851 nan 8.370 nan 0.000 0.516 284 Y N -1.494 118.740 120.300 -0.110 0.000 2.499 284 Y HA 0.406 4.952 4.550 -0.007 0.000 0.253 284 Y C 0.016 175.807 175.900 -0.182 0.000 1.105 284 Y CA -0.542 57.484 58.100 -0.122 0.000 1.240 284 Y CB 0.219 38.684 38.460 0.009 0.000 1.289 284 Y HN -0.366 nan 8.280 nan 0.000 0.534 285 V N 2.466 122.127 119.914 -0.421 0.000 2.394 285 V HA 0.212 4.327 4.120 -0.008 0.000 0.282 285 V C -0.755 175.183 176.094 -0.259 0.000 1.031 285 V CA -0.592 61.560 62.300 -0.247 0.000 0.881 285 V CB 0.728 32.406 31.823 -0.240 0.000 0.982 285 V HN 0.132 nan 8.190 nan 0.000 0.451 286 F N 3.292 123.229 119.950 -0.022 0.000 2.509 286 F HA 0.268 4.790 4.527 -0.009 0.000 0.350 286 F C 0.940 176.691 175.800 -0.083 0.000 1.220 286 F CA -0.167 57.816 58.000 -0.027 0.000 1.151 286 F CB 0.476 39.486 39.000 0.015 0.000 1.379 286 F HN 0.459 nan 8.300 nan 0.000 0.610 287 Q N 2.631 122.425 119.800 -0.009 0.000 2.815 287 Q HA 0.065 4.400 4.340 -0.008 0.000 0.235 287 Q C 0.930 176.835 176.000 -0.158 0.000 1.354 287 Q CA 0.411 56.112 55.803 -0.171 0.000 0.953 287 Q CB -0.128 28.459 28.738 -0.252 0.000 1.613 287 Q HN 0.612 nan 8.270 nan 0.000 0.572 288 E N -0.236 119.908 120.200 -0.092 0.000 2.385 288 E HA 0.081 4.426 4.350 -0.008 0.000 0.194 288 E C -0.048 176.495 176.600 -0.095 0.000 1.013 288 E CA 0.148 56.518 56.400 -0.051 0.000 0.866 288 E CB 0.594 30.289 29.700 -0.008 0.000 0.832 288 E HN 0.386 nan 8.360 nan 0.000 0.500 289 S N -1.751 113.831 115.700 -0.197 0.000 2.643 289 S HA 0.310 4.775 4.470 -0.008 0.000 0.270 289 S C -1.337 173.031 174.600 -0.386 0.000 1.166 289 S CA -0.671 57.431 58.200 -0.165 0.000 0.815 289 S CB 0.517 63.688 63.200 -0.048 0.000 1.139 289 S HN 0.092 nan 8.310 nan 0.000 0.472 290 Y N 0.899 121.208 120.300 0.016 0.000 2.557 290 Y HA 0.429 4.974 4.550 -0.008 0.000 0.247 290 Y C 1.086 176.993 175.900 0.012 0.000 1.164 290 Y CA -0.133 57.974 58.100 0.011 0.000 1.218 290 Y CB 0.802 39.266 38.460 0.005 0.000 1.210 290 Y HN 0.522 nan 8.280 nan 0.000 0.529 291 S N 0.208 115.972 115.700 0.106 0.000 2.537 291 S HA 0.122 4.587 4.470 -0.008 0.000 0.275 291 S C 1.335 175.966 174.600 0.052 0.000 1.272 291 S CA 0.023 58.268 58.200 0.076 0.000 1.050 291 S CB 0.835 64.067 63.200 0.054 0.000 0.961 291 S HN 0.387 nan 8.310 nan 0.000 0.496 292 S N 4.157 119.887 115.700 0.049 0.000 2.474 292 S HA -0.028 4.437 4.470 -0.008 0.000 0.235 292 S C 1.174 175.791 174.600 0.029 0.000 0.997 292 S CA 0.576 58.799 58.200 0.038 0.000 0.949 292 S CB -0.328 62.893 63.200 0.035 0.000 0.766 292 S HN 0.783 nan 8.310 nan 0.000 0.517 293 K N 1.074 121.491 120.400 0.028 0.000 2.418 293 K HA 0.203 4.519 4.320 -0.008 0.000 0.195 293 K C 0.300 176.911 176.600 0.019 0.000 1.035 293 K CA 0.567 56.867 56.287 0.021 0.000 1.003 293 K CB 0.186 32.699 32.500 0.020 0.000 0.793 293 K HN 0.276 nan 8.250 nan 0.000 0.494 294 K N 0.999 121.410 120.400 0.019 0.000 2.324 294 K HA 0.360 4.675 4.320 -0.008 0.000 0.253 294 K C -0.736 175.872 176.600 0.013 0.000 0.932 294 K CA -0.600 55.695 56.287 0.013 0.000 0.799 294 K CB 2.183 34.689 32.500 0.009 0.000 1.154 294 K HN -0.081 nan 8.250 nan 0.000 0.425 295 L N 1.900 123.132 121.223 0.015 0.000 2.289 295 L HA 0.403 4.739 4.340 -0.008 0.000 0.285 295 L C -0.311 176.574 176.870 0.025 0.000 1.049 295 L CA -0.914 53.940 54.840 0.022 0.000 0.804 295 L CB 1.300 43.375 42.059 0.026 0.000 1.195 295 L HN 0.514 nan 8.230 nan 0.000 0.428 296 c N 1.547 120.168 118.600 0.034 0.000 2.319 296 c HA 0.444 5.009 4.570 -0.008 0.000 0.335 296 c C 0.833 174.985 174.090 0.104 0.000 1.274 296 c CA -0.569 55.792 56.329 0.054 0.000 1.806 296 c CB 0.993 43.515 42.510 0.020 0.000 2.329 296 c HN 0.774 nan 8.230 nan 0.000 0.524 297 T N 4.462 119.105 114.554 0.148 0.000 2.900 297 T HA 0.314 4.659 4.350 -0.008 0.000 0.307 297 T C -0.078 174.782 174.700 0.268 0.000 1.065 297 T CA -0.070 62.150 62.100 0.199 0.000 1.105 297 T CB 0.287 69.266 68.868 0.185 0.000 0.979 297 T HN 0.403 nan 8.240 nan 0.000 0.544 298 L N 1.546 122.896 121.223 0.212 0.000 2.309 298 L HA 0.530 4.865 4.340 -0.008 0.000 0.282 298 L C 0.975 177.878 176.870 0.054 0.000 1.036 298 L CA -1.152 53.800 54.840 0.187 0.000 0.806 298 L CB 1.204 43.382 42.059 0.197 0.000 1.220 298 L HN 0.771 nan 8.230 nan 0.000 0.429 299 A N 5.219 128.068 122.820 0.048 0.000 2.426 299 A HA 0.449 4.764 4.320 -0.008 0.000 0.247 299 A C 0.179 177.714 177.584 -0.083 0.000 1.389 299 A CA 0.258 52.264 52.037 -0.051 0.000 1.129 299 A CB -0.984 18.089 19.000 0.122 0.000 0.928 299 A HN 0.575 nan 8.150 nan 0.000 0.557 300 I N 1.159 121.635 120.570 -0.156 0.000 2.571 300 I HA 0.329 4.494 4.170 -0.008 0.000 0.289 300 I C -0.718 175.454 176.117 0.092 0.000 1.115 300 I CA -0.743 60.583 61.300 0.043 0.000 1.045 300 I CB 1.974 40.010 38.000 0.060 0.000 1.238 300 I HN 0.501 nan 8.210 nan 0.000 0.424 301 H N 4.568 123.648 119.070 0.017 0.000 2.928 301 H HA 0.781 5.332 4.556 -0.008 0.000 0.371 301 H C -1.324 174.046 175.328 0.071 0.000 1.186 301 H CA -1.518 54.584 56.048 0.090 0.000 1.134 301 H CB 1.510 31.346 29.762 0.124 0.000 1.824 301 H HN 0.603 nan 8.280 nan 0.000 0.554 302 A N 3.129 125.920 122.820 -0.049 0.000 2.409 302 A HA 0.490 4.805 4.320 -0.008 0.000 0.267 302 A C 0.082 177.458 177.584 -0.347 0.000 1.127 302 A CA -0.423 51.510 52.037 -0.174 0.000 0.795 302 A CB -0.486 18.500 19.000 -0.023 0.000 1.061 302 A HN 0.809 nan 8.150 nan 0.000 0.502 303 M N 3.418 122.817 119.600 -0.335 0.000 2.271 303 M HA 0.344 4.819 4.480 -0.008 0.000 0.285 303 M C -1.965 174.240 176.300 -0.159 0.000 1.059 303 M CA -0.524 54.630 55.300 -0.243 0.000 0.940 303 M CB 1.826 34.274 32.600 -0.252 0.000 1.636 303 M HN 0.574 nan 8.290 nan 0.000 0.460 304 D N 6.630 126.968 120.400 -0.103 0.000 2.359 304 D HA 0.385 5.020 4.640 -0.008 0.000 0.230 304 D C -0.544 175.726 176.300 -0.049 0.000 1.118 304 D CA 0.090 54.041 54.000 -0.081 0.000 0.844 304 D CB 1.333 42.095 40.800 -0.063 0.000 1.059 304 D HN 0.610 nan 8.370 nan 0.000 0.493 305 I N 4.448 124.992 120.570 -0.043 0.000 2.331 305 I HA 0.189 4.354 4.170 -0.008 0.000 0.292 305 I C -2.055 174.056 176.117 -0.010 0.000 0.998 305 I CA -1.819 59.471 61.300 -0.016 0.000 1.267 305 I CB 1.509 39.508 38.000 -0.002 0.000 1.386 305 I HN 0.031 nan 8.210 nan 0.000 0.476 306 P HA 0.339 nan 4.420 nan 0.000 0.279 306 P C -2.641 174.660 177.300 0.002 0.000 1.252 306 P CA -2.186 60.912 63.100 -0.002 0.000 0.811 306 P CB -0.037 31.662 31.700 -0.002 0.000 1.035 307 P HA -0.013 nan 4.420 nan 0.000 0.263 307 P C -1.580 175.722 177.300 0.003 0.000 1.175 307 P CA -0.166 62.937 63.100 0.003 0.000 0.761 307 P CB -0.659 31.042 31.700 0.002 0.000 0.794 308 P HA -0.072 nan 4.420 nan 0.000 0.215 308 P C 1.289 178.594 177.300 0.008 0.000 1.160 308 P CA 1.324 64.426 63.100 0.003 0.000 0.869 308 P CB -0.354 31.344 31.700 -0.002 0.000 0.782 309 T N -0.408 114.153 114.554 0.012 0.000 2.624 309 T HA -0.077 4.268 4.350 -0.008 0.000 0.268 309 T C 1.269 175.986 174.700 0.029 0.000 1.041 309 T CA 1.771 63.885 62.100 0.023 0.000 1.159 309 T CB -1.084 67.801 68.868 0.029 0.000 0.863 309 T HN 0.300 nan 8.240 nan 0.000 0.434 310 G N 1.173 109.985 108.800 0.021 0.000 2.521 310 G HA2 0.540 4.495 3.960 -0.008 0.000 0.323 310 G HA3 0.540 4.495 3.960 -0.008 0.000 0.323 310 G C -2.967 171.940 174.900 0.012 0.000 1.211 310 G CA -1.669 43.441 45.100 0.018 0.000 0.979 310 G HN 0.049 nan 8.290 nan 0.000 0.490 311 P HA 0.236 nan 4.420 nan 0.000 0.263 311 P C -0.210 177.108 177.300 0.030 0.000 1.195 311 P CA 0.406 63.506 63.100 -0.001 0.000 0.762 311 P CB 1.155 32.851 31.700 -0.008 0.000 0.799 312 T N 2.497 117.066 114.554 0.026 0.000 2.868 312 T HA 0.494 4.840 4.350 -0.008 0.000 0.306 312 T C -1.306 173.448 174.700 0.090 0.000 1.224 312 T CA -0.674 61.489 62.100 0.104 0.000 1.012 312 T CB 0.391 69.322 68.868 0.106 0.000 1.221 312 T HN 0.065 nan 8.240 nan 0.000 0.499 313 W N 1.862 123.175 121.300 0.021 0.000 2.093 313 W HA 0.628 5.281 4.660 -0.010 0.000 0.352 313 W C 0.392 176.915 176.519 0.007 0.000 1.294 313 W CA -0.200 57.158 57.345 0.022 0.000 1.290 313 W CB 0.462 29.941 29.460 0.033 0.000 1.149 313 W HN 0.827 nan 8.180 nan 0.000 0.606 314 A N 2.232 125.203 122.820 0.252 0.000 2.359 314 A HA 0.692 5.007 4.320 -0.008 0.000 0.303 314 A C -1.448 176.201 177.584 0.108 0.000 1.066 314 A CA -0.830 51.298 52.037 0.151 0.000 0.730 314 A CB 0.622 19.702 19.000 0.133 0.000 1.211 314 A HN 0.614 nan 8.150 nan 0.000 0.439 315 L N 4.077 125.291 121.223 -0.016 0.000 2.315 315 L HA 0.441 4.777 4.340 -0.008 0.000 0.278 315 L C 1.132 178.036 176.870 0.056 0.000 1.088 315 L CA -0.394 54.359 54.840 -0.146 0.000 0.899 315 L CB 0.541 42.215 42.059 -0.641 0.000 1.277 315 L HN 0.904 nan 8.230 nan 0.000 0.431 316 G N 1.218 110.101 108.800 0.139 0.000 2.624 316 G HA2 0.333 4.288 3.960 -0.008 0.000 0.217 316 G HA3 0.333 4.288 3.960 -0.008 0.000 0.217 316 G C 1.049 176.060 174.900 0.185 0.000 1.506 316 G CA 0.336 45.531 45.100 0.159 0.000 1.072 316 G HN 0.567 nan 8.290 nan 0.000 0.568 317 A N -1.514 121.391 122.820 0.140 0.000 2.066 317 A HA 0.067 4.382 4.320 -0.008 0.000 0.218 317 A C 2.389 180.059 177.584 0.143 0.000 1.157 317 A CA 2.271 54.381 52.037 0.123 0.000 0.670 317 A CB -0.874 18.164 19.000 0.064 0.000 0.804 317 A HN 0.485 nan 8.150 nan 0.000 0.453 318 T N -1.018 113.650 114.554 0.190 0.000 2.759 318 T HA -0.144 4.201 4.350 -0.008 0.000 0.269 318 T C 1.543 176.342 174.700 0.166 0.000 1.042 318 T CA 1.743 63.955 62.100 0.186 0.000 1.140 318 T CB -0.310 68.716 68.868 0.263 0.000 0.864 318 T HN 0.543 nan 8.240 nan 0.000 0.455 319 F N 0.749 120.727 119.950 0.046 0.000 2.220 319 F HA 0.237 4.760 4.527 -0.006 0.000 0.290 319 F C 1.870 177.716 175.800 0.077 0.000 1.080 319 F CA 0.470 58.484 58.000 0.023 0.000 1.318 319 F CB -0.134 38.798 39.000 -0.113 0.000 1.063 319 F HN -0.000 nan 8.300 nan 0.000 0.498 320 I N 0.316 121.053 120.570 0.279 0.000 2.361 320 I HA -0.269 3.896 4.170 -0.008 0.000 0.251 320 I C 2.385 178.555 176.117 0.088 0.000 1.133 320 I CA 1.068 62.493 61.300 0.208 0.000 1.413 320 I CB -0.466 37.665 38.000 0.218 0.000 1.073 320 I HN 0.070 nan 8.210 nan 0.000 0.424 321 R N 0.654 121.190 120.500 0.059 0.000 2.105 321 R HA -0.214 4.121 4.340 -0.008 0.000 0.239 321 R C 2.281 178.597 176.300 0.027 0.000 1.135 321 R CA 1.479 57.619 56.100 0.067 0.000 0.967 321 R CB -0.196 30.115 30.300 0.019 0.000 0.861 321 R HN 0.290 nan 8.270 nan 0.000 0.442 322 K N -0.581 119.688 120.400 -0.218 0.000 2.186 322 K HA -0.005 4.310 4.320 -0.008 0.000 0.202 322 K C -0.415 175.736 176.600 -0.749 0.000 1.052 322 K CA 0.711 56.666 56.287 -0.554 0.000 0.965 322 K CB 0.392 32.335 32.500 -0.928 0.000 0.746 322 K HN -0.089 nan 8.250 nan 0.000 0.457 323 F N 0.894 120.753 119.950 -0.152 0.000 2.443 323 F HA 0.205 4.727 4.527 -0.008 0.000 0.369 323 F C -0.686 175.210 175.800 0.160 0.000 1.090 323 F CA -1.445 56.519 58.000 -0.060 0.000 1.129 323 F CB 0.225 38.984 39.000 -0.401 0.000 1.367 323 F HN -0.089 nan 8.300 nan 0.000 0.465 324 Y N 2.380 122.807 120.300 0.212 0.000 2.987 324 Y HA 0.084 4.630 4.550 -0.008 0.000 0.339 324 Y C 0.255 176.318 175.900 0.272 0.000 1.272 324 Y CA 0.797 59.016 58.100 0.198 0.000 1.562 324 Y CB 0.292 38.842 38.460 0.149 0.000 1.253 324 Y HN 0.542 nan 8.280 nan 0.000 0.604 325 T N 7.167 121.616 114.554 -0.176 0.000 2.881 325 T HA 0.238 4.583 4.350 -0.008 0.000 0.290 325 T C -1.247 173.188 174.700 -0.442 0.000 1.000 325 T CA -0.890 61.096 62.100 -0.189 0.000 0.978 325 T CB 1.265 70.013 68.868 -0.202 0.000 0.997 325 T HN 0.624 nan 8.240 nan 0.000 0.443 326 E N 2.375 122.199 120.200 -0.627 0.000 2.158 326 E HA 0.493 4.838 4.350 -0.008 0.000 0.271 326 E C -1.333 174.795 176.600 -0.787 0.000 0.911 326 E CA -0.711 55.324 56.400 -0.607 0.000 0.767 326 E CB 0.791 30.001 29.700 -0.817 0.000 1.120 326 E HN 0.448 nan 8.360 nan 0.000 0.405 327 F N 3.087 122.783 119.950 -0.423 0.000 2.388 327 F HA 0.220 4.741 4.527 -0.009 0.000 0.358 327 F C 0.153 175.828 175.800 -0.210 0.000 1.122 327 F CA -0.856 56.775 58.000 -0.615 0.000 1.056 327 F CB 1.168 39.424 39.000 -1.239 0.000 1.155 327 F HN 0.302 nan 8.300 nan 0.000 0.461 328 D N 3.444 123.958 120.400 0.189 0.000 2.441 328 D HA 0.256 4.892 4.640 -0.008 0.000 0.231 328 D C 0.941 177.417 176.300 0.293 0.000 1.073 328 D CA -0.381 53.722 54.000 0.172 0.000 0.850 328 D CB 0.876 41.677 40.800 0.001 0.000 1.062 328 D HN 0.312 nan 8.370 nan 0.000 0.524 329 R N 2.911 123.569 120.500 0.263 0.000 2.075 329 R HA -0.031 4.304 4.340 -0.008 0.000 0.226 329 R C 1.797 178.127 176.300 0.050 0.000 1.114 329 R CA 0.582 56.785 56.100 0.172 0.000 0.972 329 R CB -0.370 30.030 30.300 0.168 0.000 0.869 329 R HN 0.376 nan 8.270 nan 0.000 0.437 330 R N 1.587 122.107 120.500 0.034 0.000 2.113 330 R HA -0.148 4.187 4.340 -0.008 0.000 0.244 330 R C 0.995 177.279 176.300 -0.026 0.000 1.142 330 R CA 2.332 58.430 56.100 -0.003 0.000 0.953 330 R CB -0.430 29.864 30.300 -0.010 0.000 0.860 330 R HN 0.302 nan 8.270 nan 0.000 0.438 331 N N -0.100 118.578 118.700 -0.037 0.000 2.236 331 N HA 0.108 4.843 4.740 -0.008 0.000 0.196 331 N C -0.745 174.736 175.510 -0.048 0.000 1.114 331 N CA 0.161 53.171 53.050 -0.067 0.000 0.859 331 N CB 0.458 38.864 38.487 -0.135 0.000 0.982 331 N HN 0.174 nan 8.380 nan 0.000 0.493 332 N N 1.588 120.278 118.700 -0.018 0.000 2.688 332 N HA -0.184 4.552 4.740 -0.008 0.000 0.258 332 N C -0.858 174.665 175.510 0.022 0.000 1.016 332 N CA 0.917 53.949 53.050 -0.029 0.000 0.747 332 N CB -0.748 37.688 38.487 -0.084 0.000 0.895 332 N HN 0.592 nan 8.380 nan 0.000 0.543 333 R N -1.008 119.548 120.500 0.094 0.000 2.869 333 R HA 0.822 5.158 4.340 -0.008 0.000 0.263 333 R C -0.583 175.810 176.300 0.154 0.000 1.066 333 R CA -0.900 55.253 56.100 0.088 0.000 0.960 333 R CB 1.491 31.781 30.300 -0.017 0.000 1.221 333 R HN 0.034 nan 8.270 nan 0.000 0.474 334 I N -0.015 120.568 120.570 0.022 0.000 2.608 334 I HA 0.538 4.703 4.170 -0.008 0.000 0.295 334 I C -0.358 175.501 176.117 -0.431 0.000 1.049 334 I CA -1.022 60.091 61.300 -0.312 0.000 1.063 334 I CB 2.564 40.270 38.000 -0.490 0.000 1.248 334 I HN 0.883 nan 8.210 nan 0.000 0.424 335 G N 4.633 113.011 108.800 -0.702 0.000 2.566 335 G HA2 0.746 4.701 3.960 -0.008 0.000 0.311 335 G HA3 0.746 4.701 3.960 -0.008 0.000 0.311 335 G C -1.531 173.022 174.900 -0.577 0.000 1.322 335 G CA -0.252 44.367 45.100 -0.801 0.000 0.969 335 G HN 0.244 nan 8.290 nan 0.000 0.490 336 F N 0.826 120.815 119.950 0.065 0.000 2.495 336 F HA 0.799 5.321 4.527 -0.009 0.000 0.327 336 F C 0.488 176.410 175.800 0.205 0.000 1.103 336 F CA -0.926 57.181 58.000 0.179 0.000 0.949 336 F CB 2.598 41.605 39.000 0.012 0.000 1.142 336 F HN 0.687 nan 8.300 nan 0.000 0.457 337 A N 3.146 126.173 122.820 0.346 0.000 2.498 337 A HA 0.647 4.962 4.320 -0.008 0.000 0.298 337 A C -1.465 176.313 177.584 0.324 0.000 1.075 337 A CA -0.786 51.275 52.037 0.041 0.000 0.714 337 A CB 1.538 20.124 19.000 -0.689 0.000 1.299 337 A HN 0.808 nan 8.150 nan 0.000 0.407 338 L N 1.966 123.364 121.223 0.292 0.000 2.455 338 L HA 0.387 4.722 4.340 -0.008 0.000 0.272 338 L C 0.858 177.805 176.870 0.128 0.000 1.174 338 L CA -0.196 54.792 54.840 0.247 0.000 0.869 338 L CB 0.950 43.109 42.059 0.167 0.000 1.130 338 L HN 0.918 nan 8.230 nan 0.000 0.474 339 A N 6.754 129.605 122.820 0.052 0.000 2.450 339 A HA 0.286 4.601 4.320 -0.008 0.000 0.255 339 A C 0.134 177.646 177.584 -0.120 0.000 1.096 339 A CA -0.357 51.672 52.037 -0.015 0.000 0.778 339 A CB 0.179 19.105 19.000 -0.123 0.000 1.031 339 A HN 0.779 nan 8.150 nan 0.000 0.494 340 R N 2.055 122.481 120.500 -0.123 0.000 2.210 340 R HA 0.314 4.649 4.340 -0.008 0.000 0.338 340 R C -0.734 175.462 176.300 -0.173 0.000 1.062 340 R CA 0.000 56.039 56.100 -0.101 0.000 0.902 340 R CB 0.340 30.587 30.300 -0.088 0.000 1.050 340 R HN 0.897 nan 8.270 nan 0.000 0.461 341 H N 0.000 119.096 119.070 0.043 0.000 2.539 341 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 341 H CA 0.000 56.075 56.048 0.045 0.000 1.023 341 H CB 0.000 29.769 29.762 0.011 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496