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 3cnc_1_F DATA FIRST_RESID 158 DATA SEQUENCE IENNTLWTGA KPSANCVIKE GEDSPDCKLT LVLVKNGGLI NGYITLMGAS DATA SEQUENCE EYTNTLFKNN QVTIDVNLAF DNTGQIITYL SSLKSNLNFK DNQNMATGTI DATA SEQUENCE TSAKGFMPST TAYPFITYAT ETLNEDYIYG ECYYKSTNGT LFPLKVTVTL DATA SEQUENCE NRRMLASGMA YAMNFSWSLN AEEAPETTEV TLITSPFFFS YIREDD 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 158 I HA 0.000 nan 4.170 nan 0.000 0.288 158 I C 0.000 176.076 176.117 -0.068 0.000 1.063 158 I CA 0.000 61.300 61.300 0.000 0.000 1.566 158 I CB 0.000 38.029 38.000 0.048 0.000 1.214 159 E N 4.749 124.883 120.200 -0.110 0.000 2.103 159 E HA 0.177 4.528 4.350 0.000 0.000 0.254 159 E C 0.321 176.766 176.600 -0.257 0.000 0.940 159 E CA -0.319 55.976 56.400 -0.175 0.000 0.771 159 E CB 0.485 30.074 29.700 -0.186 0.000 1.153 159 E HN 0.644 nan 8.360 nan 0.000 0.428 160 N N 2.365 120.817 118.700 -0.414 0.000 2.535 160 N HA -0.106 4.635 4.740 0.000 0.000 0.203 160 N C 0.560 175.840 175.510 -0.385 0.000 1.301 160 N CA 0.016 52.528 53.050 -0.896 0.000 0.859 160 N CB 0.042 37.911 38.487 -1.030 0.000 1.055 160 N HN 0.238 nan 8.380 nan 0.000 0.457 161 N N -0.667 117.949 118.700 -0.140 0.000 2.184 161 N HA -0.000 4.740 4.740 0.000 0.000 0.206 161 N C -0.868 174.760 175.510 0.197 0.000 1.151 161 N CA -0.115 52.926 53.050 -0.014 0.000 0.878 161 N CB 0.428 38.839 38.487 -0.126 0.000 1.014 161 N HN -0.050 nan 8.380 nan 0.000 0.512 162 T N 1.629 116.277 114.554 0.157 0.000 2.847 162 T HA 0.374 4.724 4.350 0.000 0.000 0.291 162 T C -1.281 173.445 174.700 0.043 0.000 0.998 162 T CA -0.534 61.615 62.100 0.081 0.000 0.967 162 T CB 1.652 70.350 68.868 -0.283 0.000 0.954 162 T HN 0.066 nan 8.240 nan 0.000 0.441 163 L N 6.631 127.837 121.223 -0.027 0.000 2.295 163 L HA 0.779 5.119 4.340 0.000 0.000 0.281 163 L C -1.239 175.731 176.870 0.167 0.000 1.018 163 L CA -0.368 54.350 54.840 -0.203 0.000 0.841 163 L CB 0.100 41.617 42.059 -0.903 0.000 1.218 163 L HN 0.739 nan 8.230 nan 0.000 0.424 164 W N 2.834 124.137 121.300 0.004 0.000 3.060 164 W HA 0.608 5.268 4.660 0.000 0.000 0.346 164 W C 0.208 176.751 176.519 0.039 0.000 1.194 164 W CA -0.573 56.803 57.345 0.051 0.000 1.105 164 W CB 0.265 29.763 29.460 0.063 0.000 1.487 164 W HN 0.451 nan 8.180 nan 0.000 0.592 165 T N -1.112 113.429 114.554 -0.023 0.000 3.086 165 T HA 0.472 4.823 4.350 0.000 0.000 0.250 165 T C 0.791 175.156 174.700 -0.558 0.000 1.074 165 T CA 0.643 62.627 62.100 -0.193 0.000 0.988 165 T CB -0.749 68.063 68.868 -0.094 0.000 0.988 165 T HN 1.933 nan 8.240 nan 0.000 0.530 166 G N 0.883 108.836 108.800 -1.412 0.000 2.690 166 G HA2 0.356 4.317 3.960 0.000 0.000 0.686 166 G HA3 0.356 4.317 3.960 0.000 0.000 0.686 166 G C -0.165 173.980 174.900 -1.259 0.000 1.277 166 G CA -0.650 43.334 45.100 -1.861 0.000 0.799 166 G HN 1.010 nan 8.290 nan 0.000 0.613 167 A N 1.332 123.478 122.820 -1.123 0.000 2.425 167 A HA 0.645 4.965 4.320 0.000 0.000 0.242 167 A C 1.210 178.639 177.584 -0.259 0.000 1.077 167 A CA 0.883 52.663 52.037 -0.428 0.000 0.781 167 A CB 0.147 19.058 19.000 -0.148 0.000 1.020 167 A HN 1.778 nan 8.150 nan 0.000 0.494 168 K N 0.230 120.555 120.400 -0.125 0.000 4.166 168 K HA -0.133 4.187 4.320 0.000 0.000 0.276 168 K C -2.124 174.413 176.600 -0.105 0.000 0.808 168 K CA 0.870 57.109 56.287 -0.080 0.000 0.717 168 K CB -1.783 30.692 32.500 -0.043 0.000 1.774 168 K HN 0.743 nan 8.250 nan 0.000 0.427 169 P HA 0.187 nan 4.420 nan 0.000 0.276 169 P C 0.110 177.364 177.300 -0.076 0.000 1.252 169 P CA -0.506 62.525 63.100 -0.116 0.000 0.802 169 P CB 0.856 32.475 31.700 -0.135 0.000 1.035 170 S N -0.519 115.140 115.700 -0.068 0.000 2.655 170 S HA 0.447 4.917 4.470 0.000 0.000 0.265 170 S C 0.266 174.834 174.600 -0.052 0.000 1.240 170 S CA -0.407 57.762 58.200 -0.052 0.000 0.986 170 S CB 0.178 63.351 63.200 -0.045 0.000 0.985 170 S HN 0.687 nan 8.310 nan 0.000 0.562 171 A N 1.564 124.357 122.820 -0.046 0.000 2.584 171 A HA 0.167 4.487 4.320 0.000 0.000 0.239 171 A C 0.659 178.215 177.584 -0.046 0.000 1.043 171 A CA 0.343 52.352 52.037 -0.047 0.000 0.756 171 A CB -0.565 18.410 19.000 -0.042 0.000 0.963 171 A HN 0.913 nan 8.150 nan 0.000 0.511 172 N N -0.413 118.258 118.700 -0.048 0.000 1.899 172 N HA 0.128 4.868 4.740 0.000 0.000 0.223 172 N C -0.549 174.936 175.510 -0.042 0.000 1.411 172 N CA 0.306 53.329 53.050 -0.044 0.000 0.737 172 N CB -0.221 38.237 38.487 -0.048 0.000 1.100 172 N HN 0.590 nan 8.380 nan 0.000 0.527 173 C N 0.639 119.911 119.300 -0.046 0.000 2.707 173 C HA 0.836 5.297 4.460 0.000 0.000 0.313 173 C C -1.026 173.936 174.990 -0.047 0.000 1.209 173 C CA -0.381 58.611 59.018 -0.043 0.000 1.635 173 C CB 1.314 29.026 27.740 -0.047 0.000 2.206 173 C HN 0.117 nan 8.230 nan 0.000 0.485 174 V N 6.689 126.578 119.914 -0.040 0.000 2.444 174 V HA 0.432 4.552 4.120 0.000 0.000 0.294 174 V C 0.111 176.183 176.094 -0.038 0.000 1.022 174 V CA -0.173 62.098 62.300 -0.048 0.000 0.850 174 V CB 1.411 33.204 31.823 -0.050 0.000 0.992 174 V HN 0.840 nan 8.190 nan 0.000 0.426 175 I N 2.798 123.343 120.570 -0.041 0.000 2.685 175 I HA 0.166 4.336 4.170 0.000 0.000 0.251 175 I C 1.437 177.541 176.117 -0.021 0.000 1.102 175 I CA 0.613 61.908 61.300 -0.010 0.000 1.442 175 I CB -0.123 37.883 38.000 0.010 0.000 1.194 175 I HN 0.532 nan 8.210 nan 0.000 0.448 176 K N 2.343 122.669 120.400 -0.123 0.000 2.561 176 K HA -0.090 4.230 4.320 0.000 0.000 0.280 176 K C -0.052 176.440 176.600 -0.181 0.000 0.975 176 K CA -0.003 56.092 56.287 -0.321 0.000 1.024 176 K CB 0.383 32.459 32.500 -0.707 0.000 0.883 176 K HN 0.023 nan 8.250 nan 0.000 0.496 177 E N 1.866 121.978 120.200 -0.146 0.000 2.502 177 E HA -0.062 4.288 4.350 0.000 0.000 0.261 177 E C 0.676 177.224 176.600 -0.086 0.000 0.974 177 E CA 1.047 57.400 56.400 -0.078 0.000 0.936 177 E CB 0.266 29.937 29.700 -0.049 0.000 0.926 177 E HN 0.873 nan 8.360 nan 0.000 0.459 178 G N 3.262 112.030 108.800 -0.053 0.000 2.473 178 G HA2 -0.298 3.662 3.960 0.000 0.000 0.307 178 G HA3 -0.298 3.662 3.960 0.000 0.000 0.307 178 G C 0.305 175.169 174.900 -0.061 0.000 0.937 178 G CA 0.706 45.779 45.100 -0.046 0.000 0.947 178 G HN 0.373 nan 8.290 nan 0.000 0.513 179 E N -0.889 119.263 120.200 -0.079 0.000 2.280 179 E HA 0.307 4.657 4.350 0.000 0.000 0.264 179 E C 0.720 177.285 176.600 -0.059 0.000 1.064 179 E CA -0.747 55.601 56.400 -0.087 0.000 0.900 179 E CB 0.949 30.571 29.700 -0.130 0.000 1.123 179 E HN 0.190 nan 8.360 nan 0.000 0.418 180 D N -0.270 120.098 120.400 -0.052 0.000 2.615 180 D HA -0.017 4.623 4.640 0.000 0.000 0.259 180 D C 0.284 176.562 176.300 -0.037 0.000 0.999 180 D CA 0.445 54.424 54.000 -0.036 0.000 0.938 180 D CB 0.356 41.139 40.800 -0.029 0.000 1.121 180 D HN 0.352 nan 8.370 nan 0.000 0.487 181 S N 1.682 117.356 115.700 -0.044 0.000 2.565 181 S HA 0.406 4.876 4.470 0.000 0.000 0.274 181 S C -2.692 171.879 174.600 -0.048 0.000 1.309 181 S CA -1.300 56.875 58.200 -0.041 0.000 1.043 181 S CB 1.407 64.584 63.200 -0.039 0.000 0.939 181 S HN -0.197 nan 8.310 nan 0.000 0.504 182 P HA 0.084 nan 4.420 nan 0.000 0.260 182 P C -0.068 177.204 177.300 -0.048 0.000 1.185 182 P CA 0.158 63.231 63.100 -0.045 0.000 0.763 182 P CB 0.272 31.948 31.700 -0.041 0.000 0.776 183 D N 1.724 122.093 120.400 -0.052 0.000 2.398 183 D HA 0.082 4.722 4.640 0.000 0.000 0.210 183 D C 0.159 176.429 176.300 -0.050 0.000 1.094 183 D CA -0.136 53.837 54.000 -0.045 0.000 0.839 183 D CB -0.458 40.315 40.800 -0.045 0.000 0.963 183 D HN 0.370 nan 8.370 nan 0.000 0.506 184 C N -0.476 118.786 119.300 -0.063 0.000 3.303 184 C HA 0.582 5.042 4.460 0.000 0.000 0.340 184 C C -1.636 173.305 174.990 -0.082 0.000 1.274 184 C CA -1.198 57.770 59.018 -0.083 0.000 1.234 184 C CB 0.934 28.603 27.740 -0.118 0.000 1.532 184 C HN -0.010 nan 8.230 nan 0.000 0.483 185 K N 1.907 122.256 120.400 -0.086 0.000 2.284 185 K HA 0.550 4.870 4.320 0.000 0.000 0.287 185 K C -0.683 175.868 176.600 -0.081 0.000 1.081 185 K CA -0.257 55.985 56.287 -0.074 0.000 0.910 185 K CB 1.214 33.677 32.500 -0.062 0.000 1.088 185 K HN 0.588 nan 8.250 nan 0.000 0.478 186 L N 2.818 124.002 121.223 -0.065 0.000 2.272 186 L HA 0.290 4.630 4.340 0.000 0.000 0.289 186 L C -0.781 176.081 176.870 -0.014 0.000 1.032 186 L CA 0.311 55.123 54.840 -0.048 0.000 0.810 186 L CB 1.543 43.583 42.059 -0.031 0.000 1.205 186 L HN 0.467 nan 8.230 nan 0.000 0.422 187 T N 6.872 121.442 114.554 0.027 0.000 2.788 187 T HA 0.573 4.923 4.350 0.000 0.000 0.296 187 T C -0.933 173.873 174.700 0.176 0.000 1.009 187 T CA -0.145 62.006 62.100 0.085 0.000 0.949 187 T CB 0.646 69.605 68.868 0.151 0.000 0.946 187 T HN 0.501 nan 8.240 nan 0.000 0.453 188 L N 5.125 126.456 121.223 0.180 0.000 2.410 188 L HA 0.800 5.140 4.340 0.000 0.000 0.270 188 L C -1.413 175.665 176.870 0.347 0.000 0.983 188 L CA -0.622 54.375 54.840 0.261 0.000 0.822 188 L CB 1.821 43.992 42.059 0.187 0.000 1.285 188 L HN 0.401 nan 8.230 nan 0.000 0.409 189 V N 6.169 126.334 119.914 0.418 0.000 2.483 189 V HA 0.537 4.657 4.120 0.000 0.000 0.297 189 V C -0.481 175.794 176.094 0.302 0.000 1.027 189 V CA -0.511 62.031 62.300 0.403 0.000 0.855 189 V CB 1.670 33.708 31.823 0.357 0.000 0.995 189 V HN 0.620 nan 8.190 nan 0.000 0.424 190 L N 5.183 126.573 121.223 0.279 0.000 2.362 190 L HA 0.778 5.118 4.340 0.000 0.000 0.275 190 L C -0.938 176.088 176.870 0.260 0.000 0.998 190 L CA -0.810 54.184 54.840 0.257 0.000 0.820 190 L CB 2.195 44.474 42.059 0.365 0.000 1.270 190 L HN 0.357 nan 8.230 nan 0.000 0.415 191 V N 2.723 122.705 119.914 0.113 0.000 2.638 191 V HA 0.314 4.435 4.120 0.000 0.000 0.306 191 V C -0.113 175.921 176.094 -0.101 0.000 1.052 191 V CA -0.985 61.344 62.300 0.049 0.000 0.885 191 V CB 2.287 34.085 31.823 -0.042 0.000 0.999 191 V HN 0.637 nan 8.190 nan 0.000 0.424 192 K N 3.100 123.380 120.400 -0.201 0.000 2.368 192 K HA 0.279 4.599 4.320 0.000 0.000 0.282 192 K C -0.235 176.231 176.600 -0.223 0.000 1.035 192 K CA 0.050 56.137 56.287 -0.333 0.000 0.973 192 K CB 0.299 32.509 32.500 -0.483 0.000 0.957 192 K HN 0.588 nan 8.250 nan 0.000 0.474 193 N N 2.079 120.654 118.700 -0.209 0.000 2.710 193 N HA 0.192 4.932 4.740 0.000 0.000 0.244 193 N C -0.210 175.213 175.510 -0.145 0.000 1.321 193 N CA 0.706 53.659 53.050 -0.161 0.000 0.758 193 N CB 0.803 39.200 38.487 -0.150 0.000 1.284 193 N HN 0.783 nan 8.380 nan 0.000 0.530 194 G N 1.645 110.363 108.800 -0.137 0.000 2.574 194 G HA2 -0.310 3.651 3.960 0.000 0.000 0.286 194 G HA3 -0.310 3.651 3.960 0.000 0.000 0.286 194 G C 0.925 175.753 174.900 -0.119 0.000 1.212 194 G CA 0.089 45.121 45.100 -0.113 0.000 0.979 194 G HN 0.797 nan 8.290 nan 0.000 0.557 195 G N -0.144 108.600 108.800 -0.093 0.000 2.882 195 G HA2 0.436 4.396 3.960 0.000 0.000 0.206 195 G HA3 0.436 4.396 3.960 0.000 0.000 0.206 195 G C 0.615 175.460 174.900 -0.091 0.000 1.155 195 G CA 1.059 46.110 45.100 -0.083 0.000 0.800 195 G HN 0.670 nan 8.290 nan 0.000 0.524 196 L N -0.175 120.969 121.223 -0.131 0.000 2.283 196 L HA 0.580 4.920 4.340 0.000 0.000 0.259 196 L C -0.656 176.042 176.870 -0.286 0.000 1.027 196 L CA -1.298 53.436 54.840 -0.177 0.000 0.828 196 L CB 2.102 44.076 42.059 -0.141 0.000 1.380 196 L HN -0.177 nan 8.230 nan 0.000 0.425 197 I N 1.061 121.349 120.570 -0.470 0.000 2.530 197 I HA 0.313 4.483 4.170 0.000 0.000 0.297 197 I C -0.551 175.282 176.117 -0.473 0.000 1.011 197 I CA -0.384 60.589 61.300 -0.544 0.000 1.107 197 I CB 1.768 39.184 38.000 -0.974 0.000 1.285 197 I HN 0.631 nan 8.210 nan 0.000 0.436 198 N N 3.215 121.723 118.700 -0.320 0.000 2.424 198 N HA 0.564 5.305 4.740 0.000 0.000 0.271 198 N C -0.156 175.156 175.510 -0.330 0.000 0.985 198 N CA -0.316 52.557 53.050 -0.296 0.000 0.921 198 N CB 2.168 40.542 38.487 -0.188 0.000 1.149 198 N HN 0.818 nan 8.380 nan 0.000 0.492 199 G N 1.301 109.696 108.800 -0.674 0.000 2.420 199 G HA2 0.423 4.383 3.960 0.000 0.000 0.331 199 G HA3 0.423 4.383 3.960 0.000 0.000 0.331 199 G C -1.839 172.839 174.900 -0.370 0.000 1.168 199 G CA -0.239 44.354 45.100 -0.845 0.000 0.936 199 G HN 0.557 nan 8.290 nan 0.000 0.479 200 Y N 1.912 122.213 120.300 0.001 0.000 2.331 200 Y HA 0.661 5.211 4.550 0.000 0.000 0.326 200 Y C -1.185 174.914 175.900 0.331 0.000 1.020 200 Y CA -1.077 57.176 58.100 0.254 0.000 1.136 200 Y CB 1.542 40.156 38.460 0.256 0.000 1.157 200 Y HN 0.546 nan 8.280 nan 0.000 0.444 201 I N 5.797 126.460 120.570 0.155 0.000 2.545 201 I HA 0.635 4.805 4.170 0.000 0.000 0.292 201 I C -1.231 174.894 176.117 0.014 0.000 1.040 201 I CA -0.152 61.234 61.300 0.143 0.000 1.068 201 I CB 2.052 40.121 38.000 0.116 0.000 1.251 201 I HN 0.728 nan 8.210 nan 0.000 0.424 202 T N 7.078 121.664 114.554 0.053 0.000 2.900 202 T HA 0.624 4.975 4.350 0.000 0.000 0.303 202 T C -1.187 173.491 174.700 -0.037 0.000 1.142 202 T CA -0.525 61.586 62.100 0.018 0.000 1.007 202 T CB 1.821 70.701 68.868 0.020 0.000 1.156 202 T HN 0.357 nan 8.240 nan 0.000 0.490 203 L N 2.526 123.658 121.223 -0.151 0.000 2.431 203 L HA 0.676 5.016 4.340 0.000 0.000 0.266 203 L C -0.844 175.907 176.870 -0.199 0.000 0.978 203 L CA -0.749 53.931 54.840 -0.268 0.000 0.822 203 L CB 2.266 43.965 42.059 -0.599 0.000 1.310 203 L HN 0.504 nan 8.230 nan 0.000 0.409 204 M N 2.611 122.115 119.600 -0.160 0.000 2.060 204 M HA 0.416 4.896 4.480 0.000 0.000 0.275 204 M C 0.025 176.248 176.300 -0.128 0.000 0.919 204 M CA -0.393 54.836 55.300 -0.118 0.000 0.970 204 M CB 1.404 33.968 32.600 -0.060 0.000 1.670 204 M HN 0.697 nan 8.290 nan 0.000 0.440 205 G N 2.748 111.449 108.800 -0.165 0.000 2.464 205 G HA2 0.370 4.330 3.960 0.000 0.000 0.231 205 G HA3 0.370 4.330 3.960 0.000 0.000 0.231 205 G C 0.108 174.953 174.900 -0.092 0.000 1.267 205 G CA 0.303 45.315 45.100 -0.147 0.000 0.863 205 G HN 0.947 nan 8.290 nan 0.000 0.559 206 A N 0.735 123.512 122.820 -0.071 0.000 2.843 206 A HA 0.643 4.963 4.320 0.000 0.000 0.248 206 A C 0.290 177.854 177.584 -0.034 0.000 0.904 206 A CA 0.460 52.467 52.037 -0.049 0.000 1.091 206 A CB 0.045 19.017 19.000 -0.047 0.000 1.208 206 A HN 1.919 nan 8.150 nan 0.000 0.476 207 S N -1.692 113.992 115.700 -0.027 0.000 2.542 207 S HA 0.362 4.832 4.470 0.000 0.000 0.276 207 S C 0.334 174.940 174.600 0.009 0.000 1.148 207 S CA 0.075 58.274 58.200 -0.002 0.000 0.886 207 S CB 1.145 64.353 63.200 0.013 0.000 1.109 207 S HN 0.288 nan 8.310 nan 0.000 0.458 208 E N 0.690 120.899 120.200 0.015 0.000 2.187 208 E HA -0.266 4.084 4.350 0.000 0.000 0.199 208 E C 1.284 177.894 176.600 0.016 0.000 1.004 208 E CA 1.984 58.389 56.400 0.008 0.000 0.813 208 E CB -0.224 29.485 29.700 0.015 0.000 0.736 208 E HN 0.759 nan 8.360 nan 0.000 0.468 209 Y N 0.952 121.212 120.300 -0.067 0.000 2.133 209 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 209 Y C 2.655 178.490 175.900 -0.108 0.000 1.134 209 Y CA 2.480 60.535 58.100 -0.074 0.000 1.133 209 Y CB -0.708 37.712 38.460 -0.066 0.000 0.987 209 Y HN 0.162 nan 8.280 nan 0.000 0.502 210 T N -1.496 113.070 114.554 0.020 0.000 2.777 210 T HA -0.153 4.197 4.350 0.000 0.000 0.266 210 T C 1.287 175.817 174.700 -0.284 0.000 1.040 210 T CA 1.455 63.462 62.100 -0.155 0.000 1.141 210 T CB -0.599 68.216 68.868 -0.089 0.000 0.868 210 T HN 0.275 nan 8.240 nan 0.000 0.444 211 N N 1.030 119.616 118.700 -0.189 0.000 2.413 211 N HA 0.165 4.905 4.740 0.000 0.000 0.207 211 N C 0.721 176.132 175.510 -0.166 0.000 1.206 211 N CA 0.358 53.300 53.050 -0.179 0.000 0.832 211 N CB 0.081 38.510 38.487 -0.097 0.000 1.037 211 N HN 0.493 nan 8.380 nan 0.000 0.467 212 T N -0.918 113.501 114.554 -0.225 0.000 3.028 212 T HA 0.251 4.601 4.350 0.000 0.000 0.262 212 T C 1.694 176.256 174.700 -0.230 0.000 0.916 212 T CA -0.301 61.687 62.100 -0.187 0.000 0.873 212 T CB 0.562 69.333 68.868 -0.162 0.000 1.232 212 T HN 0.032 nan 8.240 nan 0.000 0.529 213 L N 0.600 121.610 121.223 -0.354 0.000 2.189 213 L HA 0.009 4.349 4.340 0.000 0.000 0.214 213 L C 1.255 178.111 176.870 -0.024 0.000 1.097 213 L CA 1.544 56.203 54.840 -0.303 0.000 0.764 213 L CB -0.511 41.310 42.059 -0.396 0.000 0.900 213 L HN 0.345 nan 8.230 nan 0.000 0.436 214 F N -0.039 119.721 119.950 -0.316 0.000 2.757 214 F HA 0.038 4.565 4.527 0.000 0.000 0.292 214 F C 1.542 177.192 175.800 -0.249 0.000 1.204 214 F CA -0.201 57.594 58.000 -0.343 0.000 1.417 214 F CB 0.043 38.725 39.000 -0.529 0.000 1.001 214 F HN 0.044 nan 8.300 nan 0.000 0.508 215 K N -0.053 120.333 120.400 -0.024 0.000 2.358 215 K HA 0.116 4.437 4.320 0.000 0.000 0.200 215 K C -0.115 176.444 176.600 -0.070 0.000 1.030 215 K CA 0.073 56.329 56.287 -0.051 0.000 1.097 215 K CB 0.308 32.780 32.500 -0.047 0.000 0.862 215 K HN 0.162 nan 8.250 nan 0.000 0.534 216 N N 1.275 119.928 118.700 -0.079 0.000 2.362 216 N HA 0.055 4.796 4.740 0.000 0.000 0.298 216 N C 0.074 175.503 175.510 -0.135 0.000 1.048 216 N CA -0.272 52.729 53.050 -0.083 0.000 0.858 216 N CB 1.300 39.751 38.487 -0.061 0.000 1.218 216 N HN 0.208 nan 8.380 nan 0.000 0.488 217 N N 0.113 118.740 118.700 -0.122 0.000 2.515 217 N HA -0.099 4.641 4.740 0.000 0.000 0.185 217 N C -0.455 174.978 175.510 -0.127 0.000 1.109 217 N CA 0.428 53.388 53.050 -0.150 0.000 0.903 217 N CB 0.358 38.793 38.487 -0.087 0.000 0.969 217 N HN 0.459 nan 8.380 nan 0.000 0.450 218 Q N 1.472 121.218 119.800 -0.089 0.000 2.616 218 Q HA 0.373 4.713 4.340 0.000 0.000 0.250 218 Q C -1.569 174.413 176.000 -0.031 0.000 0.991 218 Q CA -0.533 55.236 55.803 -0.056 0.000 0.707 218 Q CB 2.287 31.004 28.738 -0.034 0.000 1.247 218 Q HN 0.066 nan 8.270 nan 0.000 0.491 219 V N 0.695 120.600 119.914 -0.014 0.000 2.823 219 V HA 0.646 4.766 4.120 0.000 0.000 0.312 219 V C -0.126 176.015 176.094 0.078 0.000 1.072 219 V CA -0.668 61.660 62.300 0.047 0.000 0.937 219 V CB 2.344 34.251 31.823 0.140 0.000 1.013 219 V HN 0.545 nan 8.190 nan 0.000 0.430 220 T N 4.275 118.877 114.554 0.080 0.000 3.066 220 T HA 0.557 4.908 4.350 0.000 0.000 0.318 220 T C -0.512 174.257 174.700 0.115 0.000 0.979 220 T CA -0.120 62.042 62.100 0.102 0.000 1.025 220 T CB 0.516 69.427 68.868 0.072 0.000 1.002 220 T HN 0.418 nan 8.240 nan 0.000 0.453 221 I N 2.751 123.419 120.570 0.162 0.000 2.440 221 I HA 0.449 4.620 4.170 0.000 0.000 0.294 221 I C -0.017 176.262 176.117 0.270 0.000 0.995 221 I CA -0.536 60.854 61.300 0.150 0.000 1.306 221 I CB 1.027 39.042 38.000 0.025 0.000 1.407 221 I HN 0.444 nan 8.210 nan 0.000 0.501 222 D N 4.744 125.268 120.400 0.207 0.000 2.787 222 D HA 0.422 5.063 4.640 0.000 0.000 0.246 222 D C -1.190 175.246 176.300 0.227 0.000 1.150 222 D CA -0.182 53.957 54.000 0.231 0.000 0.864 222 D CB 3.164 44.044 40.800 0.132 0.000 1.481 222 D HN 0.058 nan 8.370 nan 0.000 0.509 223 V N 3.594 123.701 119.914 0.321 0.000 2.409 223 V HA 0.278 4.398 4.120 0.000 0.000 0.290 223 V C -0.443 175.801 176.094 0.250 0.000 1.017 223 V CA -0.840 61.626 62.300 0.278 0.000 0.841 223 V CB 1.551 33.604 31.823 0.384 0.000 1.003 223 V HN 0.394 nan 8.190 nan 0.000 0.426 224 N N 5.048 123.829 118.700 0.135 0.000 2.399 224 N HA 0.677 5.417 4.740 0.000 0.000 0.295 224 N C -1.241 174.295 175.510 0.044 0.000 1.048 224 N CA -0.527 52.572 53.050 0.083 0.000 0.886 224 N CB 2.748 41.255 38.487 0.034 0.000 1.185 224 N HN 0.308 nan 8.380 nan 0.000 0.487 225 L N 1.390 122.636 121.223 0.038 0.000 2.381 225 L HA 0.628 4.968 4.340 0.000 0.000 0.274 225 L C -0.303 176.456 176.870 -0.185 0.000 0.988 225 L CA -0.848 53.928 54.840 -0.105 0.000 0.824 225 L CB 1.558 43.645 42.059 0.046 0.000 1.263 225 L HN 0.638 nan 8.230 nan 0.000 0.410 226 A N 3.429 126.016 122.820 -0.389 0.000 2.343 226 A HA 0.911 5.231 4.320 0.000 0.000 0.316 226 A C -1.289 176.035 177.584 -0.434 0.000 1.104 226 A CA -0.300 51.597 52.037 -0.233 0.000 0.768 226 A CB 0.660 19.566 19.000 -0.157 0.000 1.213 226 A HN 0.418 nan 8.150 nan 0.000 0.456 227 F N 0.653 120.656 119.950 0.088 0.000 2.577 227 F HA 0.485 5.013 4.527 0.000 0.000 0.318 227 F C 0.432 176.292 175.800 0.099 0.000 1.065 227 F CA -0.686 57.384 58.000 0.116 0.000 0.929 227 F CB 1.830 40.967 39.000 0.228 0.000 1.237 227 F HN 0.754 nan 8.300 nan 0.000 0.468 228 D N -0.971 119.591 120.400 0.270 0.000 2.478 228 D HA 0.109 4.749 4.640 0.000 0.000 0.274 228 D C 0.665 177.083 176.300 0.197 0.000 1.234 228 D CA -0.527 53.562 54.000 0.149 0.000 1.069 228 D CB -0.004 40.854 40.800 0.096 0.000 1.113 228 D HN 0.664 nan 8.370 nan 0.000 0.571 229 N N -2.171 116.595 118.700 0.110 0.000 2.585 229 N HA -0.166 4.574 4.740 0.000 0.000 0.188 229 N C 0.373 176.034 175.510 0.251 0.000 1.102 229 N CA 0.931 54.061 53.050 0.133 0.000 0.920 229 N CB -0.432 38.096 38.487 0.068 0.000 0.963 229 N HN 0.511 nan 8.380 nan 0.000 0.447 230 T N -4.652 110.043 114.554 0.236 0.000 3.339 230 T HA 0.444 4.795 4.350 0.000 0.000 0.292 230 T C 1.025 175.852 174.700 0.213 0.000 1.012 230 T CA -0.119 62.106 62.100 0.209 0.000 0.937 230 T CB 0.272 69.225 68.868 0.141 0.000 1.164 230 T HN 0.266 nan 8.240 nan 0.000 0.509 231 G N 1.833 110.805 108.800 0.287 0.000 2.203 231 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 231 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 231 G C -0.137 174.950 174.900 0.312 0.000 1.012 231 G CA -0.035 45.190 45.100 0.208 0.000 0.749 231 G HN 0.658 nan 8.290 nan 0.000 0.512 232 Q N -0.355 119.638 119.800 0.322 0.000 2.230 232 Q HA 0.479 4.819 4.340 0.000 0.000 0.253 232 Q C 0.752 176.897 176.000 0.243 0.000 0.919 232 Q CA -0.923 55.022 55.803 0.236 0.000 0.908 232 Q CB 1.519 30.324 28.738 0.112 0.000 1.245 232 Q HN 0.251 nan 8.270 nan 0.000 0.437 233 I N 3.037 123.666 120.570 0.098 0.000 2.533 233 I HA 0.054 4.224 4.170 0.000 0.000 0.284 233 I C 0.482 176.484 176.117 -0.192 0.000 1.109 233 I CA -0.029 61.156 61.300 -0.192 0.000 1.412 233 I CB 0.189 38.084 38.000 -0.176 0.000 1.396 233 I HN 0.500 nan 8.210 nan 0.000 0.543 234 I N 6.994 127.382 120.570 -0.303 0.000 2.276 234 I HA 0.026 4.196 4.170 0.000 0.000 0.290 234 I C 1.676 177.542 176.117 -0.418 0.000 1.109 234 I CA -0.206 60.863 61.300 -0.384 0.000 1.229 234 I CB 0.668 38.374 38.000 -0.490 0.000 1.452 234 I HN 0.648 nan 8.210 nan 0.000 0.497 235 T N 2.165 116.556 114.554 -0.272 0.000 2.778 235 T HA -0.291 4.059 4.350 0.000 0.000 0.269 235 T C 1.568 176.197 174.700 -0.118 0.000 1.050 235 T CA 1.549 63.552 62.100 -0.163 0.000 1.137 235 T CB -0.557 68.273 68.868 -0.063 0.000 0.860 235 T HN 0.664 nan 8.240 nan 0.000 0.468 236 Y N 0.763 121.035 120.300 -0.046 0.000 2.578 236 Y HA 0.531 5.081 4.550 0.000 0.000 0.297 236 Y C 1.495 177.371 175.900 -0.041 0.000 1.176 236 Y CA -0.670 57.406 58.100 -0.039 0.000 1.315 236 Y CB -0.537 37.904 38.460 -0.032 0.000 1.031 236 Y HN 0.212 nan 8.280 nan 0.000 0.524 237 L N -0.356 120.727 121.223 -0.234 0.000 2.966 237 L HA 0.356 4.696 4.340 0.000 0.000 0.262 237 L C -0.024 176.773 176.870 -0.121 0.000 1.165 237 L CA -0.080 54.681 54.840 -0.132 0.000 0.978 237 L CB 0.377 42.299 42.059 -0.228 0.000 1.337 237 L HN -0.011 nan 8.230 nan 0.000 0.563 238 S N -1.660 113.960 115.700 -0.132 0.000 2.634 238 S HA 0.333 4.803 4.470 0.000 0.000 0.296 238 S C 0.835 175.398 174.600 -0.061 0.000 1.104 238 S CA -0.564 57.569 58.200 -0.111 0.000 0.920 238 S CB 2.211 65.298 63.200 -0.188 0.000 1.111 238 S HN -0.028 nan 8.310 nan 0.000 0.493 239 S N 0.599 116.281 115.700 -0.030 0.000 2.406 239 S HA 0.010 4.480 4.470 0.000 0.000 0.228 239 S C 0.608 175.193 174.600 -0.025 0.000 1.020 239 S CA 0.329 58.522 58.200 -0.012 0.000 0.965 239 S CB -0.272 62.943 63.200 0.025 0.000 0.798 239 S HN 0.520 nan 8.310 nan 0.000 0.488 240 L N 2.883 124.086 121.223 -0.034 0.000 2.361 240 L HA 0.248 4.588 4.340 0.000 0.000 0.278 240 L C 0.639 177.475 176.870 -0.056 0.000 1.113 240 L CA 0.206 55.023 54.840 -0.039 0.000 0.849 240 L CB 0.408 42.447 42.059 -0.033 0.000 1.155 240 L HN -0.221 nan 8.230 nan 0.000 0.452 241 K N 2.233 122.607 120.400 -0.044 0.000 2.374 241 K HA 0.216 4.536 4.320 0.000 0.000 0.196 241 K C -0.077 176.501 176.600 -0.038 0.000 1.023 241 K CA 0.335 56.597 56.287 -0.041 0.000 1.103 241 K CB -0.065 32.416 32.500 -0.031 0.000 0.848 241 K HN 0.698 nan 8.250 nan 0.000 0.528 242 S N 0.593 116.270 115.700 -0.038 0.000 2.647 242 S HA 0.310 4.780 4.470 0.000 0.000 0.300 242 S C -0.333 174.250 174.600 -0.029 0.000 1.129 242 S CA -1.144 57.037 58.200 -0.033 0.000 1.029 242 S CB 1.555 64.735 63.200 -0.033 0.000 1.007 242 S HN 0.052 nan 8.310 nan 0.000 0.484 243 N N 2.247 120.930 118.700 -0.028 0.000 2.283 243 N HA 0.051 4.792 4.740 0.000 0.000 0.236 243 N C -0.292 175.217 175.510 -0.002 0.000 1.252 243 N CA 0.196 53.237 53.050 -0.015 0.000 0.856 243 N CB 0.029 38.504 38.487 -0.019 0.000 1.099 243 N HN 0.702 nan 8.380 nan 0.000 0.444 244 L N 1.642 122.883 121.223 0.030 0.000 2.456 244 L HA 0.390 4.730 4.340 0.000 0.000 0.257 244 L C 0.810 177.659 176.870 -0.035 0.000 1.162 244 L CA -0.408 54.457 54.840 0.042 0.000 0.808 244 L CB 0.537 42.658 42.059 0.105 0.000 1.136 244 L HN 0.629 nan 8.230 nan 0.000 0.466 245 N N -0.681 118.022 118.700 0.005 0.000 3.020 245 N HA 0.418 5.158 4.740 0.000 0.000 0.248 245 N C -1.219 174.337 175.510 0.076 0.000 1.480 245 N CA -0.612 52.371 53.050 -0.112 0.000 0.874 245 N CB 1.384 39.845 38.487 -0.044 0.000 1.433 245 N HN 0.253 nan 8.380 nan 0.000 0.530 246 F N 1.087 121.065 119.950 0.047 0.000 2.444 246 F HA 0.187 4.714 4.527 0.000 0.000 0.331 246 F C 1.515 177.324 175.800 0.015 0.000 1.167 246 F CA -0.473 57.511 58.000 -0.026 0.000 1.262 246 F CB 0.677 39.665 39.000 -0.020 0.000 1.196 246 F HN 0.180 nan 8.300 nan 0.000 0.583 247 K N 1.762 122.136 120.400 -0.045 0.000 2.379 247 K HA 0.020 4.340 4.320 0.000 0.000 0.284 247 K C -1.132 175.489 176.600 0.034 0.000 1.044 247 K CA -0.246 55.890 56.287 -0.252 0.000 0.974 247 K CB 0.479 32.503 32.500 -0.795 0.000 0.962 247 K HN 0.514 nan 8.250 nan 0.000 0.474 248 D N 4.485 125.011 120.400 0.210 0.000 2.378 248 D HA 0.214 4.854 4.640 0.000 0.000 0.265 248 D C -0.550 175.863 176.300 0.189 0.000 1.229 248 D CA -0.180 53.915 54.000 0.158 0.000 0.914 248 D CB -0.029 40.870 40.800 0.165 0.000 1.140 248 D HN 0.837 nan 8.370 nan 0.000 0.516 249 N N 1.137 119.912 118.700 0.126 0.000 1.258 249 N HA -0.240 4.500 4.740 0.000 0.000 0.141 249 N C 0.348 176.033 175.510 0.292 0.000 0.811 249 N CA 1.077 54.210 53.050 0.139 0.000 0.960 249 N CB -0.573 37.979 38.487 0.109 0.000 1.205 249 N HN 0.371 nan 8.380 nan 0.000 0.527 250 Q N 1.418 121.377 119.800 0.266 0.000 2.320 250 Q HA 0.277 4.618 4.340 0.000 0.000 0.201 250 Q C -0.439 175.685 176.000 0.207 0.000 0.910 250 Q CA 0.491 56.484 55.803 0.317 0.000 0.946 250 Q CB -0.286 28.535 28.738 0.138 0.000 1.062 250 Q HN 0.390 nan 8.270 nan 0.000 0.503 251 N N -0.379 118.501 118.700 0.300 0.000 2.653 251 N HA 0.409 5.149 4.740 0.000 0.000 0.294 251 N C -0.218 175.495 175.510 0.338 0.000 1.305 251 N CA -0.644 52.488 53.050 0.137 0.000 0.827 251 N CB 0.838 39.375 38.487 0.082 0.000 1.415 251 N HN -0.008 nan 8.380 nan 0.000 0.546 252 M N 0.969 120.657 119.600 0.147 0.000 2.250 252 M HA 0.339 4.819 4.480 0.000 0.000 0.344 252 M C 0.305 176.731 176.300 0.211 0.000 1.150 252 M CA -0.526 54.930 55.300 0.260 0.000 1.147 252 M CB 1.010 33.651 32.600 0.069 0.000 1.498 252 M HN 0.566 nan 8.290 nan 0.000 0.461 253 A N 2.284 125.239 122.820 0.225 0.000 2.450 253 A HA 0.331 4.651 4.320 0.000 0.000 0.255 253 A C -0.028 177.607 177.584 0.085 0.000 1.096 253 A CA -0.231 51.901 52.037 0.159 0.000 0.778 253 A CB -0.071 19.052 19.000 0.205 0.000 1.031 253 A HN 0.776 nan 8.150 nan 0.000 0.494 254 T N 1.846 116.443 114.554 0.071 0.000 2.832 254 T HA 0.588 4.938 4.350 0.000 0.000 0.296 254 T C 0.623 175.346 174.700 0.037 0.000 0.968 254 T CA 1.053 63.178 62.100 0.042 0.000 1.107 254 T CB 0.696 69.587 68.868 0.039 0.000 0.916 254 T HN 1.944 nan 8.240 nan 0.000 0.517 255 G N 2.331 111.142 108.800 0.018 0.000 2.354 255 G HA2 0.114 4.074 3.960 0.000 0.000 0.582 255 G HA3 0.114 4.074 3.960 0.000 0.000 0.582 255 G C -0.674 174.222 174.900 -0.007 0.000 1.316 255 G CA -1.115 43.995 45.100 0.017 0.000 0.995 255 G HN 0.704 nan 8.290 nan 0.000 0.573 256 T N 0.682 115.237 114.554 0.001 0.000 2.845 256 T HA 0.582 4.932 4.350 0.000 0.000 0.288 256 T C 0.630 175.315 174.700 -0.025 0.000 0.980 256 T CA 0.003 62.095 62.100 -0.013 0.000 1.071 256 T CB 0.944 69.816 68.868 0.008 0.000 0.941 256 T HN 0.521 nan 8.240 nan 0.000 0.487 257 I N 3.077 123.599 120.570 -0.081 0.000 2.307 257 I HA 0.171 4.341 4.170 0.000 0.000 0.289 257 I C 0.492 176.607 176.117 -0.004 0.000 1.021 257 I CA -0.525 60.704 61.300 -0.119 0.000 1.224 257 I CB 0.928 38.696 38.000 -0.387 0.000 1.376 257 I HN 0.535 nan 8.210 nan 0.000 0.470 258 T N 5.083 119.681 114.554 0.075 0.000 2.776 258 T HA 0.122 4.472 4.350 0.000 0.000 0.292 258 T C 0.168 174.945 174.700 0.127 0.000 0.921 258 T CA 0.186 62.340 62.100 0.091 0.000 1.038 258 T CB 0.074 68.998 68.868 0.093 0.000 0.910 258 T HN 0.750 nan 8.240 nan 0.000 0.536 259 S N 2.112 117.880 115.700 0.114 0.000 3.098 259 S HA -0.097 4.373 4.470 0.000 0.000 0.854 259 S C 0.427 175.152 174.600 0.208 0.000 1.004 259 S CA 0.122 58.410 58.200 0.146 0.000 1.292 259 S CB -0.752 62.531 63.200 0.139 0.000 0.932 259 S HN 1.162 nan 8.310 nan 0.000 0.283 260 A N 4.991 127.931 122.820 0.201 0.000 2.594 260 A HA 0.373 4.693 4.320 0.000 0.000 0.292 260 A C 1.188 178.942 177.584 0.283 0.000 1.026 260 A CA 0.558 52.776 52.037 0.302 0.000 0.983 260 A CB 0.056 19.098 19.000 0.069 0.000 1.233 260 A HN 0.804 nan 8.150 nan 0.000 0.519 261 K N 0.237 120.749 120.400 0.186 0.000 2.211 261 K HA -0.134 4.186 4.320 0.000 0.000 0.204 261 K C 1.718 178.321 176.600 0.005 0.000 1.047 261 K CA 1.590 57.922 56.287 0.076 0.000 0.935 261 K CB -0.239 32.331 32.500 0.117 0.000 0.728 261 K HN 0.464 nan 8.250 nan 0.000 0.452 262 G N -0.144 108.703 108.800 0.078 0.000 2.484 262 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 262 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 262 G C 0.854 175.663 174.900 -0.152 0.000 1.130 262 G CA 0.146 45.202 45.100 -0.074 0.000 0.784 262 G HN 0.247 nan 8.290 nan 0.000 0.543 263 F N 0.480 120.399 119.950 -0.052 0.000 2.797 263 F HA 0.408 4.935 4.527 0.000 0.000 0.302 263 F C 1.363 177.139 175.800 -0.039 0.000 1.130 263 F CA -0.103 57.881 58.000 -0.027 0.000 1.387 263 F CB -0.005 39.000 39.000 0.009 0.000 1.107 263 F HN -0.048 nan 8.300 nan 0.000 0.577 264 M N 0.510 120.078 119.600 -0.053 0.000 2.283 264 M HA 0.300 4.780 4.480 0.000 0.000 0.314 264 M C -2.412 173.826 176.300 -0.104 0.000 1.153 264 M CA -2.316 52.799 55.300 -0.308 0.000 1.084 264 M CB 0.123 32.123 32.600 -1.001 0.000 1.468 264 M HN -0.317 nan 8.290 nan 0.000 0.474 265 P HA 0.047 nan 4.420 nan 0.000 0.276 265 P C -0.329 177.055 177.300 0.141 0.000 1.243 265 P CA -0.020 63.068 63.100 -0.019 0.000 0.768 265 P CB 0.468 31.994 31.700 -0.291 0.000 0.856 266 S N 2.603 118.453 115.700 0.250 0.000 2.546 266 S HA -0.006 4.464 4.470 0.000 0.000 0.290 266 S C 1.475 176.140 174.600 0.108 0.000 1.262 266 S CA 0.348 58.622 58.200 0.123 0.000 1.083 266 S CB -0.390 62.819 63.200 0.015 0.000 0.859 266 S HN 0.592 nan 8.310 nan 0.000 0.495 267 T N 2.120 116.762 114.554 0.146 0.000 3.118 267 T HA -0.009 4.341 4.350 0.000 0.000 0.260 267 T C 1.476 176.191 174.700 0.026 0.000 1.139 267 T CA 1.056 63.221 62.100 0.109 0.000 1.085 267 T CB -0.353 68.652 68.868 0.229 0.000 0.934 267 T HN 0.604 nan 8.240 nan 0.000 0.518 268 T N 1.324 115.870 114.554 -0.012 0.000 2.976 268 T HA 0.366 4.716 4.350 0.000 0.000 0.257 268 T C 2.386 176.998 174.700 -0.147 0.000 1.051 268 T CA 0.739 62.810 62.100 -0.049 0.000 1.141 268 T CB -0.354 68.492 68.868 -0.037 0.000 0.881 268 T HN 0.560 nan 8.240 nan 0.000 0.461 269 A N 0.622 123.261 122.820 -0.301 0.000 1.911 269 A HA 0.209 4.529 4.320 0.000 0.000 0.212 269 A C 0.293 177.460 177.584 -0.694 0.000 1.189 269 A CA 0.428 52.112 52.037 -0.590 0.000 0.639 269 A CB -0.291 18.136 19.000 -0.955 0.000 0.839 269 A HN 0.584 nan 8.150 nan 0.000 0.449 270 Y N 0.332 120.582 120.300 -0.083 0.000 2.842 270 Y HA 0.417 4.967 4.550 0.000 0.000 0.334 270 Y C -2.718 173.046 175.900 -0.227 0.000 1.019 270 Y CA -2.997 55.004 58.100 -0.166 0.000 1.258 270 Y CB 0.364 38.687 38.460 -0.228 0.000 1.106 270 Y HN 0.138 nan 8.280 nan 0.000 0.545 271 P HA 0.059 nan 4.420 nan 0.000 0.273 271 P C -0.636 176.573 177.300 -0.153 0.000 1.250 271 P CA -0.008 63.051 63.100 -0.067 0.000 0.793 271 P CB 0.850 32.553 31.700 0.006 0.000 1.011 272 F N -0.362 119.595 119.950 0.011 0.000 2.425 272 F HA 0.395 4.922 4.527 0.000 0.000 0.331 272 F C 0.876 176.662 175.800 -0.024 0.000 1.085 272 F CA -0.916 57.076 58.000 -0.014 0.000 1.028 272 F CB 0.740 39.730 39.000 -0.016 0.000 1.177 272 F HN 0.070 nan 8.300 nan 0.000 0.487 273 I N 1.512 122.199 120.570 0.195 0.000 2.692 273 I HA -0.001 4.169 4.170 0.000 0.000 0.284 273 I C 0.950 177.098 176.117 0.052 0.000 1.159 273 I CA 0.619 61.938 61.300 0.032 0.000 1.423 273 I CB 0.742 38.724 38.000 -0.030 0.000 1.380 273 I HN 0.664 nan 8.210 nan 0.000 0.580 274 T N 4.051 118.629 114.554 0.039 0.000 3.041 274 T HA 0.195 4.545 4.350 0.000 0.000 0.276 274 T C -0.708 174.115 174.700 0.206 0.000 0.948 274 T CA -0.186 61.991 62.100 0.128 0.000 0.885 274 T CB 0.094 69.074 68.868 0.186 0.000 1.175 274 T HN 0.553 nan 8.240 nan 0.000 0.529 275 Y N -1.773 118.549 120.300 0.037 0.000 2.521 275 Y HA 0.786 5.336 4.550 0.000 0.000 0.332 275 Y C 0.789 176.709 175.900 0.033 0.000 1.121 275 Y CA -1.148 56.970 58.100 0.030 0.000 1.037 275 Y CB 0.548 39.024 38.460 0.026 0.000 1.330 275 Y HN -0.122 nan 8.280 nan 0.000 0.452 276 A N 1.395 124.257 122.820 0.070 0.000 1.870 276 A HA -0.271 4.050 4.320 0.000 0.000 0.219 276 A C 1.784 179.332 177.584 -0.060 0.000 1.286 276 A CA 2.819 54.860 52.037 0.006 0.000 0.682 276 A CB -1.542 17.499 19.000 0.068 0.000 0.844 276 A HN 1.028 nan 8.150 nan 0.000 0.460 277 T N 0.226 114.836 114.554 0.094 0.000 3.829 277 T HA 0.080 4.430 4.350 0.000 0.000 0.251 277 T C 0.241 174.942 174.700 0.002 0.000 1.030 277 T CA 0.473 62.638 62.100 0.108 0.000 0.954 277 T CB -0.991 68.010 68.868 0.221 0.000 1.120 277 T HN 0.515 nan 8.240 nan 0.000 0.633 278 E N 0.508 120.418 120.200 -0.484 0.000 2.081 278 E HA 0.231 4.581 4.350 0.000 0.000 0.276 278 E C 1.307 177.786 176.600 -0.202 0.000 0.950 278 E CA -0.345 55.695 56.400 -0.600 0.000 0.776 278 E CB 0.904 29.853 29.700 -1.251 0.000 1.094 278 E HN 0.461 nan 8.360 nan 0.000 0.402 279 T N 1.980 116.507 114.554 -0.044 0.000 2.937 279 T HA 0.024 4.374 4.350 0.000 0.000 0.260 279 T C 1.196 175.943 174.700 0.079 0.000 1.051 279 T CA -0.131 61.988 62.100 0.031 0.000 1.141 279 T CB -0.242 68.661 68.868 0.058 0.000 0.879 279 T HN 0.608 nan 8.240 nan 0.000 0.459 280 L N 2.146 123.404 121.223 0.058 0.000 3.887 280 L HA -0.173 4.168 4.340 0.000 0.000 0.546 280 L C 0.452 177.416 176.870 0.157 0.000 1.196 280 L CA -0.281 54.600 54.840 0.068 0.000 0.777 280 L CB -1.416 40.644 42.059 0.000 0.000 1.346 280 L HN 0.348 nan 8.230 nan 0.000 0.810 281 N N 0.820 119.642 118.700 0.203 0.000 2.515 281 N HA -0.070 4.670 4.740 0.000 0.000 0.185 281 N C 1.230 176.931 175.510 0.319 0.000 1.109 281 N CA 1.031 54.283 53.050 0.337 0.000 0.903 281 N CB 0.222 38.829 38.487 0.200 0.000 0.969 281 N HN 0.637 nan 8.380 nan 0.000 0.450 282 E N -0.022 120.288 120.200 0.184 0.000 2.511 282 E HA -0.016 4.334 4.350 0.000 0.000 0.196 282 E C 0.169 176.868 176.600 0.163 0.000 1.066 282 E CA 0.423 56.923 56.400 0.167 0.000 0.871 282 E CB -0.015 29.757 29.700 0.121 0.000 0.863 282 E HN 0.158 nan 8.360 nan 0.000 0.520 283 D N -0.563 119.850 120.400 0.022 0.000 2.328 283 D HA 0.030 4.670 4.640 0.000 0.000 0.221 283 D C -0.761 175.201 176.300 -0.562 0.000 1.072 283 D CA 0.249 54.096 54.000 -0.255 0.000 0.850 283 D CB 0.082 40.629 40.800 -0.422 0.000 0.922 283 D HN 0.210 nan 8.370 nan 0.000 0.516 284 Y N -0.099 120.060 120.300 -0.234 0.000 2.393 284 Y HA 0.512 5.062 4.550 0.000 0.000 0.341 284 Y C 0.161 175.712 175.900 -0.582 0.000 0.988 284 Y CA -0.955 56.853 58.100 -0.486 0.000 1.078 284 Y CB 1.672 39.776 38.460 -0.593 0.000 1.203 284 Y HN -0.291 nan 8.280 nan 0.000 0.453 285 I N 3.700 123.970 120.570 -0.500 0.000 2.433 285 I HA 0.368 4.538 4.170 0.000 0.000 0.292 285 I C -1.253 174.590 176.117 -0.455 0.000 1.001 285 I CA -0.853 60.257 61.300 -0.318 0.000 1.119 285 I CB 1.311 39.238 38.000 -0.121 0.000 1.289 285 I HN 0.540 nan 8.210 nan 0.000 0.438 286 Y N 3.840 124.183 120.300 0.072 0.000 2.468 286 Y HA 0.823 5.373 4.550 0.000 0.000 0.342 286 Y C 0.651 176.619 175.900 0.113 0.000 1.021 286 Y CA -0.535 57.580 58.100 0.024 0.000 1.079 286 Y CB 2.169 40.625 38.460 -0.006 0.000 1.226 286 Y HN 0.640 nan 8.280 nan 0.000 0.460 287 G N 0.781 109.718 108.800 0.227 0.000 2.694 287 G HA2 0.548 4.508 3.960 0.000 0.000 0.246 287 G HA3 0.548 4.508 3.960 0.000 0.000 0.246 287 G C -1.780 173.194 174.900 0.125 0.000 1.205 287 G CA -0.737 44.559 45.100 0.327 0.000 0.891 287 G HN 0.619 nan 8.290 nan 0.000 0.515 288 E N -1.902 118.422 120.200 0.207 0.000 2.389 288 E HA 0.488 4.839 4.350 0.000 0.000 0.281 288 E C -0.881 175.747 176.600 0.047 0.000 1.072 288 E CA -0.711 55.678 56.400 -0.017 0.000 0.845 288 E CB 1.438 31.099 29.700 -0.065 0.000 1.239 288 E HN 1.275 nan 8.360 nan 0.000 0.434 289 C N 0.287 119.501 119.300 -0.143 0.000 3.321 289 C HA 0.865 5.325 4.460 0.000 0.000 0.363 289 C C -1.435 173.364 174.990 -0.318 0.000 1.705 289 C CA -0.610 58.406 59.018 -0.004 0.000 1.298 289 C CB 0.268 28.128 27.740 0.199 0.000 2.086 289 C HN 0.746 nan 8.230 nan 0.000 0.438 290 Y N -1.302 119.118 120.300 0.201 0.000 2.638 290 Y HA 0.672 5.222 4.550 0.000 0.000 0.339 290 Y C -0.830 175.249 175.900 0.297 0.000 1.084 290 Y CA -0.828 57.409 58.100 0.228 0.000 1.068 290 Y CB 1.309 39.863 38.460 0.157 0.000 1.294 290 Y HN 0.863 nan 8.280 nan 0.000 0.480 291 Y N 1.522 122.052 120.300 0.383 0.000 2.361 291 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 291 Y C -0.951 175.161 175.900 0.355 0.000 0.965 291 Y CA -1.549 56.758 58.100 0.344 0.000 1.091 291 Y CB 1.488 40.204 38.460 0.427 0.000 1.182 291 Y HN 0.564 nan 8.280 nan 0.000 0.450 292 K N 5.271 125.416 120.400 -0.424 0.000 2.253 292 K HA 0.421 4.741 4.320 0.000 0.000 0.277 292 K C -0.174 176.019 176.600 -0.679 0.000 1.053 292 K CA -0.398 55.688 56.287 -0.336 0.000 0.892 292 K CB 0.648 33.050 32.500 -0.163 0.000 1.102 292 K HN 0.861 nan 8.250 nan 0.000 0.469 293 S N 2.547 118.079 115.700 -0.280 0.000 2.634 293 S HA 0.048 4.518 4.470 0.000 0.000 0.261 293 S C 1.178 175.769 174.600 -0.015 0.000 1.271 293 S CA -0.318 57.840 58.200 -0.070 0.000 0.985 293 S CB 1.097 64.510 63.200 0.354 0.000 0.968 293 S HN 0.614 nan 8.310 nan 0.000 0.568 294 T N 2.044 116.639 114.554 0.068 0.000 2.720 294 T HA -0.170 4.180 4.350 0.000 0.000 0.268 294 T C 1.723 176.447 174.700 0.039 0.000 1.037 294 T CA 1.910 64.040 62.100 0.052 0.000 1.144 294 T CB -0.926 67.985 68.868 0.071 0.000 0.864 294 T HN 0.872 nan 8.240 nan 0.000 0.444 295 N N 0.543 119.278 118.700 0.058 0.000 2.467 295 N HA 0.122 4.862 4.740 0.000 0.000 0.184 295 N C 1.441 176.962 175.510 0.018 0.000 1.106 295 N CA 0.749 53.823 53.050 0.040 0.000 0.892 295 N CB 0.216 38.734 38.487 0.052 0.000 0.969 295 N HN 0.513 nan 8.380 nan 0.000 0.454 296 G N 0.785 109.591 108.800 0.011 0.000 2.184 296 G HA2 -0.260 3.700 3.960 0.000 0.000 0.206 296 G HA3 -0.260 3.700 3.960 0.000 0.000 0.206 296 G C 0.142 175.017 174.900 -0.041 0.000 0.995 296 G CA 0.243 45.332 45.100 -0.019 0.000 0.651 296 G HN 0.662 nan 8.290 nan 0.000 0.511 297 T N 0.050 114.582 114.554 -0.037 0.000 2.856 297 T HA 0.680 5.030 4.350 0.000 0.000 0.292 297 T C 0.408 174.993 174.700 -0.190 0.000 0.980 297 T CA -0.668 61.334 62.100 -0.163 0.000 1.091 297 T CB 1.659 70.350 68.868 -0.294 0.000 0.936 297 T HN 0.484 nan 8.240 nan 0.000 0.503 298 L N 3.473 124.575 121.223 -0.202 0.000 2.276 298 L HA 0.476 4.816 4.340 0.000 0.000 0.286 298 L C -0.594 176.218 176.870 -0.096 0.000 1.061 298 L CA -0.840 53.981 54.840 -0.033 0.000 0.807 298 L CB 0.433 42.487 42.059 -0.008 0.000 1.177 298 L HN 0.628 nan 8.230 nan 0.000 0.429 299 F N 3.919 123.992 119.950 0.205 0.000 2.443 299 F HA 0.467 4.994 4.527 0.000 0.000 0.335 299 F C -1.909 173.988 175.800 0.162 0.000 1.104 299 F CA -2.509 55.582 58.000 0.151 0.000 1.013 299 F CB 1.286 40.327 39.000 0.069 0.000 1.136 299 F HN 0.282 nan 8.300 nan 0.000 0.470 300 P HA 0.277 nan 4.420 nan 0.000 0.280 300 P C -1.120 176.144 177.300 -0.059 0.000 1.244 300 P CA -0.161 62.879 63.100 -0.100 0.000 0.784 300 P CB 1.441 33.106 31.700 -0.057 0.000 0.913 301 L N 3.423 124.557 121.223 -0.147 0.000 2.316 301 L HA 0.393 4.734 4.340 0.000 0.000 0.280 301 L C 0.674 177.492 176.870 -0.086 0.000 1.006 301 L CA -0.811 54.023 54.840 -0.010 0.000 0.836 301 L CB 1.532 43.689 42.059 0.163 0.000 1.221 301 L HN 0.213 nan 8.230 nan 0.000 0.418 302 K N 2.699 123.057 120.400 -0.069 0.000 2.416 302 K HA 0.335 4.655 4.320 0.000 0.000 0.283 302 K C -0.599 175.891 176.600 -0.184 0.000 1.037 302 K CA -0.256 55.969 56.287 -0.103 0.000 0.995 302 K CB 1.368 33.831 32.500 -0.062 0.000 0.938 302 K HN 0.256 nan 8.250 nan 0.000 0.475 303 V N 3.052 122.767 119.914 -0.332 0.000 2.459 303 V HA 0.281 4.401 4.120 0.000 0.000 0.295 303 V C -0.132 175.688 176.094 -0.456 0.000 1.029 303 V CA -0.615 61.294 62.300 -0.651 0.000 0.874 303 V CB 1.939 32.951 31.823 -1.352 0.000 0.985 303 V HN 0.781 nan 8.190 nan 0.000 0.438 304 T N 3.812 118.105 114.554 -0.434 0.000 2.876 304 T HA 0.669 5.020 4.350 0.000 0.000 0.289 304 T C -0.747 173.677 174.700 -0.461 0.000 1.014 304 T CA -0.448 61.474 62.100 -0.297 0.000 0.986 304 T CB 1.894 70.718 68.868 -0.073 0.000 1.021 304 T HN 0.348 nan 8.240 nan 0.000 0.458 305 V N 2.819 122.430 119.914 -0.506 0.000 2.540 305 V HA 0.573 4.693 4.120 0.000 0.000 0.302 305 V C -0.119 175.619 176.094 -0.594 0.000 1.035 305 V CA -0.756 61.125 62.300 -0.698 0.000 0.873 305 V CB 2.111 33.470 31.823 -0.773 0.000 0.992 305 V HN 1.004 nan 8.190 nan 0.000 0.428 306 T N 6.250 120.432 114.554 -0.619 0.000 2.797 306 T HA 0.676 5.027 4.350 0.000 0.000 0.279 306 T C -0.493 173.841 174.700 -0.609 0.000 0.991 306 T CA -0.348 61.382 62.100 -0.617 0.000 0.979 306 T CB 1.022 69.616 68.868 -0.458 0.000 0.943 306 T HN 0.361 nan 8.240 nan 0.000 0.444 307 L N 4.278 125.110 121.223 -0.651 0.000 2.313 307 L HA 0.438 4.778 4.340 0.000 0.000 0.283 307 L C 0.575 177.151 176.870 -0.490 0.000 1.013 307 L CA -0.946 53.526 54.840 -0.613 0.000 0.816 307 L CB 1.099 42.604 42.059 -0.924 0.000 1.236 307 L HN 0.667 nan 8.230 nan 0.000 0.419 308 N N 2.368 120.827 118.700 -0.402 0.000 1.156 308 N HA -0.378 4.363 4.740 0.000 0.000 0.125 308 N C 1.186 176.408 175.510 -0.481 0.000 0.726 308 N CA 1.717 54.380 53.050 -0.645 0.000 0.887 308 N CB -0.454 37.306 38.487 -1.211 0.000 1.163 308 N HN 0.845 nan 8.380 nan 0.000 0.564 309 R N -0.167 119.947 120.500 -0.642 0.000 1.193 309 R HA -0.257 4.083 4.340 0.000 0.000 0.018 309 R C -0.677 175.741 176.300 0.196 0.000 0.960 309 R CA 2.078 58.069 56.100 -0.181 0.000 1.987 309 R CB -0.858 29.296 30.300 -0.245 0.000 0.132 309 R HN 0.668 nan 8.270 nan 0.000 0.732 310 R N 1.186 121.797 120.500 0.185 0.000 2.246 310 R HA 0.383 4.724 4.340 0.000 0.000 0.332 310 R C -0.516 175.914 176.300 0.216 0.000 0.974 310 R CA -0.366 55.845 56.100 0.184 0.000 0.837 310 R CB 1.338 31.678 30.300 0.067 0.000 1.145 310 R HN 0.224 nan 8.270 nan 0.000 0.467 311 M N 4.034 123.677 119.600 0.071 0.000 2.216 311 M HA 0.179 4.659 4.480 0.000 0.000 0.356 311 M C 0.241 176.498 176.300 -0.071 0.000 1.205 311 M CA -0.036 55.177 55.300 -0.145 0.000 1.122 311 M CB 0.869 33.181 32.600 -0.481 0.000 1.571 311 M HN 0.614 nan 8.290 nan 0.000 0.464 312 L N 2.487 123.678 121.223 -0.054 0.000 2.471 312 L HA 0.455 4.795 4.340 0.000 0.000 0.186 312 L C 0.938 177.795 176.870 -0.022 0.000 1.191 312 L CA -0.054 54.772 54.840 -0.023 0.000 0.835 312 L CB -0.591 41.467 42.059 -0.001 0.000 1.092 312 L HN 0.752 nan 8.230 nan 0.000 0.495 313 A N -0.123 122.692 122.820 -0.009 0.000 2.239 313 A HA 0.336 4.656 4.320 0.000 0.000 0.303 313 A C 1.258 178.828 177.584 -0.023 0.000 1.114 313 A CA 0.284 52.333 52.037 0.019 0.000 0.871 313 A CB 0.659 19.724 19.000 0.109 0.000 1.201 313 A HN 0.358 nan 8.150 nan 0.000 0.506 314 S N -0.774 114.922 115.700 -0.007 0.000 2.406 314 S HA 0.006 4.476 4.470 0.000 0.000 0.228 314 S C 1.296 175.874 174.600 -0.036 0.000 1.020 314 S CA 1.030 59.211 58.200 -0.031 0.000 0.965 314 S CB -0.437 62.754 63.200 -0.015 0.000 0.798 314 S HN 1.339 nan 8.310 nan 0.000 0.488 315 G N 0.864 109.664 108.800 -0.001 0.000 3.496 315 G HA2 0.471 4.431 3.960 0.000 0.000 0.273 315 G HA3 0.471 4.431 3.960 0.000 0.000 0.273 315 G C -0.221 174.658 174.900 -0.035 0.000 1.279 315 G CA -0.524 44.574 45.100 -0.004 0.000 1.041 315 G HN 0.468 nan 8.290 nan 0.000 0.539 316 M N 1.165 120.717 119.600 -0.081 0.000 2.114 316 M HA 0.565 5.045 4.480 0.000 0.000 0.332 316 M C 0.874 177.060 176.300 -0.190 0.000 1.014 316 M CA -0.551 54.690 55.300 -0.098 0.000 0.956 316 M CB 1.919 34.460 32.600 -0.099 0.000 1.551 316 M HN 0.090 nan 8.290 nan 0.000 0.427 317 A N 4.835 127.552 122.820 -0.172 0.000 1.993 317 A HA 0.270 4.590 4.320 0.000 0.000 0.207 317 A C -0.347 176.878 177.584 -0.599 0.000 1.224 317 A CA 0.738 52.492 52.037 -0.471 0.000 0.749 317 A CB 0.397 19.057 19.000 -0.566 0.000 0.884 317 A HN 0.765 nan 8.150 nan 0.000 0.467 318 Y N -2.077 118.429 120.300 0.343 0.000 2.581 318 Y HA 0.672 5.222 4.550 0.000 0.000 0.345 318 Y C -0.086 176.062 175.900 0.414 0.000 1.036 318 Y CA -0.770 57.570 58.100 0.400 0.000 1.042 318 Y CB 1.917 40.503 38.460 0.210 0.000 1.289 318 Y HN 0.180 nan 8.280 nan 0.000 0.471 319 A N 2.434 125.513 122.820 0.431 0.000 2.398 319 A HA 0.799 5.119 4.320 0.000 0.000 0.301 319 A C -1.448 176.186 177.584 0.083 0.000 1.041 319 A CA -0.631 51.564 52.037 0.263 0.000 0.711 319 A CB 1.485 20.601 19.000 0.193 0.000 1.240 319 A HN 0.812 nan 8.150 nan 0.000 0.420 320 M N 3.564 123.240 119.600 0.126 0.000 2.060 320 M HA 0.349 4.829 4.480 0.000 0.000 0.275 320 M C -1.666 174.551 176.300 -0.140 0.000 0.919 320 M CA -0.352 54.909 55.300 -0.065 0.000 0.970 320 M CB 1.015 33.721 32.600 0.178 0.000 1.670 320 M HN 0.751 nan 8.290 nan 0.000 0.440 321 N N 3.942 122.407 118.700 -0.392 0.000 2.362 321 N HA 0.573 5.313 4.740 0.000 0.000 0.298 321 N C -1.743 173.395 175.510 -0.619 0.000 1.048 321 N CA -0.131 52.739 53.050 -0.301 0.000 0.858 321 N CB 1.643 40.030 38.487 -0.167 0.000 1.218 321 N HN 0.406 nan 8.380 nan 0.000 0.488 322 F N 0.343 120.198 119.950 -0.158 0.000 2.507 322 F HA 0.411 4.938 4.527 0.000 0.000 0.325 322 F C 0.410 176.037 175.800 -0.288 0.000 1.116 322 F CA -0.820 56.957 58.000 -0.371 0.000 0.930 322 F CB 1.704 40.409 39.000 -0.491 0.000 1.146 322 F HN 0.285 nan 8.300 nan 0.000 0.447 323 S N 2.363 117.893 115.700 -0.284 0.000 2.647 323 S HA 0.510 4.980 4.470 0.000 0.000 0.300 323 S C -1.483 173.011 174.600 -0.177 0.000 1.129 323 S CA -0.815 57.349 58.200 -0.060 0.000 1.029 323 S CB 0.863 64.053 63.200 -0.016 0.000 1.007 323 S HN 0.618 nan 8.310 nan 0.000 0.484 324 W N 1.929 123.204 121.300 -0.043 0.000 2.417 324 W HA 0.574 5.234 4.660 0.000 0.000 0.317 324 W C 0.273 176.778 176.519 -0.023 0.000 1.121 324 W CA -0.734 56.576 57.345 -0.058 0.000 1.208 324 W CB 2.087 31.524 29.460 -0.038 0.000 1.253 324 W HN 0.704 nan 8.180 nan 0.000 0.533 325 S N 3.997 119.785 115.700 0.147 0.000 2.552 325 S HA 0.516 4.987 4.470 0.000 0.000 0.314 325 S C -1.300 173.335 174.600 0.060 0.000 1.099 325 S CA -0.622 57.630 58.200 0.086 0.000 1.070 325 S CB 0.741 63.955 63.200 0.023 0.000 0.998 325 S HN 0.380 nan 8.310 nan 0.000 0.474 326 L N 4.836 126.082 121.223 0.039 0.000 2.317 326 L HA 0.787 5.127 4.340 0.000 0.000 0.281 326 L C -0.564 176.268 176.870 -0.063 0.000 1.024 326 L CA 0.030 54.835 54.840 -0.059 0.000 0.810 326 L CB 1.603 43.528 42.059 -0.224 0.000 1.240 326 L HN 0.772 nan 8.230 nan 0.000 0.427 327 N N 3.575 122.241 118.700 -0.056 0.000 2.785 327 N HA 0.534 5.274 4.740 0.000 0.000 0.224 327 N C -1.324 174.181 175.510 -0.008 0.000 1.448 327 N CA 0.198 53.226 53.050 -0.036 0.000 0.748 327 N CB 0.788 39.263 38.487 -0.020 0.000 1.385 327 N HN 0.838 nan 8.380 nan 0.000 0.538 328 A N 0.303 123.113 122.820 -0.016 0.000 2.239 328 A HA 0.499 4.819 4.320 0.000 0.000 0.303 328 A C 1.126 178.734 177.584 0.039 0.000 1.114 328 A CA -0.307 51.769 52.037 0.065 0.000 0.871 328 A CB 0.557 19.646 19.000 0.149 0.000 1.201 328 A HN 0.440 nan 8.150 nan 0.000 0.506 329 E N 0.097 120.341 120.200 0.074 0.000 2.072 329 E HA -0.088 4.262 4.350 0.000 0.000 0.191 329 E C 0.212 176.832 176.600 0.033 0.000 0.985 329 E CA 1.514 57.942 56.400 0.046 0.000 0.801 329 E CB 0.104 29.836 29.700 0.054 0.000 0.750 329 E HN 0.789 nan 8.360 nan 0.000 0.452 330 E N -1.427 118.804 120.200 0.052 0.000 2.433 330 E HA 0.598 4.948 4.350 0.000 0.000 0.278 330 E C -1.151 175.424 176.600 -0.041 0.000 0.976 330 E CA -0.881 55.528 56.400 0.014 0.000 0.793 330 E CB 1.193 30.915 29.700 0.036 0.000 1.311 330 E HN -0.063 nan 8.360 nan 0.000 0.460 331 A N 1.872 124.641 122.820 -0.084 0.000 2.566 331 A HA 0.175 4.495 4.320 0.000 0.000 0.245 331 A C -1.672 175.783 177.584 -0.214 0.000 1.056 331 A CA -0.674 51.261 52.037 -0.170 0.000 0.757 331 A CB -0.412 18.526 19.000 -0.103 0.000 0.979 331 A HN 0.528 nan 8.150 nan 0.000 0.508 332 P HA -0.087 nan 4.420 nan 0.000 0.215 332 P C 0.318 177.581 177.300 -0.062 0.000 1.153 332 P CA 1.303 64.069 63.100 -0.557 0.000 0.853 332 P CB 0.290 31.421 31.700 -0.950 0.000 0.788 333 E N -2.507 117.671 120.200 -0.037 0.000 2.355 333 E HA 0.345 4.695 4.350 0.000 0.000 0.261 333 E C 0.326 176.934 176.600 0.014 0.000 0.943 333 E CA -0.253 56.175 56.400 0.045 0.000 0.806 333 E CB 1.001 30.759 29.700 0.096 0.000 1.286 333 E HN -0.245 nan 8.360 nan 0.000 0.424 334 T N -0.428 114.142 114.554 0.026 0.000 2.980 334 T HA 0.145 4.495 4.350 0.000 0.000 0.252 334 T C 0.332 175.037 174.700 0.009 0.000 0.962 334 T CA 0.312 62.419 62.100 0.012 0.000 0.932 334 T CB 0.573 69.451 68.868 0.018 0.000 1.188 334 T HN 0.320 nan 8.240 nan 0.000 0.500 335 T N 1.497 116.063 114.554 0.019 0.000 2.889 335 T HA 0.429 4.779 4.350 0.000 0.000 0.278 335 T C -0.467 174.238 174.700 0.008 0.000 0.995 335 T CA -0.744 61.364 62.100 0.013 0.000 0.966 335 T CB 1.721 70.601 68.868 0.021 0.000 1.237 335 T HN 0.153 nan 8.240 nan 0.000 0.591 336 E N 1.014 121.214 120.200 0.001 0.000 2.152 336 E HA 0.473 4.824 4.350 0.000 0.000 0.285 336 E C -1.529 175.074 176.600 0.006 0.000 1.043 336 E CA -0.435 55.957 56.400 -0.012 0.000 0.839 336 E CB 0.343 30.033 29.700 -0.017 0.000 1.069 336 E HN 0.257 nan 8.360 nan 0.000 0.399 337 V N 3.752 123.672 119.914 0.011 0.000 2.760 337 V HA 0.182 4.302 4.120 0.000 0.000 0.309 337 V C -0.113 175.996 176.094 0.024 0.000 1.077 337 V CA -1.067 61.261 62.300 0.046 0.000 0.910 337 V CB 2.137 34.034 31.823 0.123 0.000 1.008 337 V HN 0.764 nan 8.190 nan 0.000 0.424 338 T N 5.131 119.700 114.554 0.025 0.000 2.822 338 T HA 0.108 4.459 4.350 0.000 0.000 0.288 338 T C -0.107 174.601 174.700 0.014 0.000 0.991 338 T CA 0.316 62.414 62.100 -0.003 0.000 1.176 338 T CB -0.094 68.779 68.868 0.008 0.000 0.951 338 T HN 0.500 nan 8.240 nan 0.000 0.526 339 L N 6.031 127.185 121.223 -0.115 0.000 2.361 339 L HA 0.460 4.800 4.340 0.000 0.000 0.278 339 L C -0.622 176.188 176.870 -0.100 0.000 1.113 339 L CA 0.352 55.054 54.840 -0.230 0.000 0.849 339 L CB -0.069 41.681 42.059 -0.515 0.000 1.155 339 L HN 0.592 nan 8.230 nan 0.000 0.452 340 I N 4.652 125.281 120.570 0.098 0.000 2.468 340 I HA 0.277 4.447 4.170 0.000 0.000 0.285 340 I C -0.326 175.892 176.117 0.169 0.000 1.039 340 I CA -0.588 60.768 61.300 0.094 0.000 1.074 340 I CB 2.014 40.084 38.000 0.115 0.000 1.228 340 I HN 0.640 nan 8.210 nan 0.000 0.436 341 T N 1.840 116.412 114.554 0.029 0.000 2.767 341 T HA 0.410 4.760 4.350 0.000 0.000 0.284 341 T C 0.327 175.105 174.700 0.131 0.000 0.973 341 T CA -0.733 61.423 62.100 0.093 0.000 0.996 341 T CB 1.294 70.112 68.868 -0.084 0.000 0.927 341 T HN 0.605 nan 8.240 nan 0.000 0.456 342 S N 3.798 119.617 115.700 0.198 0.000 2.563 342 S HA 0.234 4.704 4.470 0.000 0.000 0.284 342 S C -2.450 172.196 174.600 0.077 0.000 1.331 342 S CA -0.946 57.352 58.200 0.164 0.000 1.047 342 S CB -0.639 62.711 63.200 0.250 0.000 0.859 342 S HN 0.613 nan 8.310 nan 0.000 0.514 343 P HA 0.152 nan 4.420 nan 0.000 0.264 343 P C -0.902 176.074 177.300 -0.540 0.000 1.179 343 P CA 0.161 63.035 63.100 -0.376 0.000 0.763 343 P CB 0.074 31.591 31.700 -0.305 0.000 0.806 344 F N 4.614 124.173 119.950 -0.652 0.000 2.507 344 F HA 0.601 5.128 4.527 0.000 0.000 0.325 344 F C -1.418 174.154 175.800 -0.380 0.000 1.116 344 F CA -1.160 56.546 58.000 -0.490 0.000 0.930 344 F CB 0.787 39.711 39.000 -0.126 0.000 1.146 344 F HN 0.136 nan 8.300 nan 0.000 0.447 345 F N 6.604 126.218 119.950 -0.560 0.000 2.507 345 F HA 0.767 5.294 4.527 0.000 0.000 0.327 345 F C -0.647 174.873 175.800 -0.468 0.000 1.068 345 F CA -1.005 56.779 58.000 -0.359 0.000 0.965 345 F CB 1.685 40.593 39.000 -0.154 0.000 1.192 345 F HN 0.500 nan 8.300 nan 0.000 0.476 346 F N -1.581 118.279 119.950 -0.150 0.000 2.807 346 F HA 0.782 5.310 4.527 0.000 0.000 0.316 346 F C -1.409 174.418 175.800 0.045 0.000 1.162 346 F CA -1.042 56.906 58.000 -0.087 0.000 0.910 346 F CB 1.269 40.239 39.000 -0.048 0.000 1.314 346 F HN 0.323 nan 8.300 nan 0.000 0.454 347 S N 0.034 115.827 115.700 0.155 0.000 2.579 347 S HA 0.807 5.277 4.470 0.000 0.000 0.272 347 S C -1.999 172.735 174.600 0.224 0.000 1.141 347 S CA -0.822 57.382 58.200 0.006 0.000 0.843 347 S CB 2.228 65.399 63.200 -0.048 0.000 1.122 347 S HN 1.115 nan 8.310 nan 0.000 0.468 348 Y N -1.115 119.255 120.300 0.117 0.000 2.581 348 Y HA 0.636 5.186 4.550 0.000 0.000 0.337 348 Y C -1.076 174.931 175.900 0.178 0.000 1.108 348 Y CA -1.492 56.709 58.100 0.169 0.000 1.033 348 Y CB 0.314 38.816 38.460 0.070 0.000 1.318 348 Y HN 0.495 nan 8.280 nan 0.000 0.459 349 I N 4.665 125.517 120.570 0.469 0.000 2.662 349 I HA 0.107 4.277 4.170 0.000 0.000 0.285 349 I C 0.647 176.965 176.117 0.334 0.000 1.161 349 I CA 0.181 61.628 61.300 0.245 0.000 1.415 349 I CB 0.220 38.274 38.000 0.089 0.000 1.385 349 I HN 0.852 nan 8.210 nan 0.000 0.552 350 R N 4.693 125.270 120.500 0.128 0.000 2.549 350 R HA 0.469 4.809 4.340 0.000 0.000 0.267 350 R C -0.344 175.986 176.300 0.051 0.000 1.045 350 R CA -0.776 55.398 56.100 0.122 0.000 1.115 350 R CB 1.159 31.436 30.300 -0.038 0.000 1.121 350 R HN 0.460 nan 8.270 nan 0.000 0.543 351 E N 1.227 121.436 120.200 0.015 0.000 2.331 351 E HA 0.080 4.430 4.350 0.000 0.000 0.272 351 E C -0.860 175.719 176.600 -0.035 0.000 1.036 351 E CA -0.355 56.032 56.400 -0.022 0.000 0.864 351 E CB 0.753 30.368 29.700 -0.141 0.000 1.035 351 E HN 0.454 nan 8.360 nan 0.000 0.408 352 D N 3.123 123.519 120.400 -0.006 0.000 2.406 352 D HA 0.007 4.647 4.640 0.000 0.000 0.234 352 D C -0.330 175.965 176.300 -0.008 0.000 1.196 352 D CA 0.382 54.376 54.000 -0.011 0.000 0.881 352 D CB 0.338 41.144 40.800 0.010 0.000 1.205 352 D HN 0.463 nan 8.370 nan 0.000 0.453 353 D N 0.000 120.390 120.400 -0.016 0.000 6.856 353 D HA 0.000 4.640 4.640 0.000 0.000 0.175 353 D CA 0.000 54.002 54.000 0.004 0.000 0.868 353 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 353 D HN 0.000 nan 8.370 nan 0.000 0.683