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 2vj2_1_A DATA FIRST_RESID 187 DATA SEQUENCE cDDYYYGFGc NKFcRPRDDF FGHYAcDQNG NKTcMEGWMG PEcNRAIcRQ DATA SEQUENCE GcSPKHGScK LPGDcRcQYG WQGLYcDKcI PHPGcVHGIc NEPWQcLcET DATA SEQUENCE NWGGQLcDKD LNYcGTHQPc LNGGTcSNTG PDKYQcScPE GYSGPNcEI 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 187 c HA 0.000 nan 4.570 nan 0.000 0.325 187 c C 0.000 174.038 174.090 -0.086 0.000 1.270 187 c CA 0.000 56.276 56.329 -0.088 0.000 1.963 187 c CB 0.000 42.458 42.510 -0.086 0.000 2.134 188 D N 1.086 121.457 120.400 -0.048 0.000 2.371 188 D HA 0.157 4.799 4.640 0.003 0.000 0.242 188 D C -0.175 176.110 176.300 -0.025 0.000 1.218 188 D CA 0.241 54.234 54.000 -0.012 0.000 0.945 188 D CB 0.528 41.356 40.800 0.046 0.000 1.137 188 D HN 0.462 nan 8.370 nan 0.000 0.464 189 D N 0.037 120.376 120.400 -0.101 0.000 2.488 189 D HA -0.082 4.560 4.640 0.003 0.000 0.238 189 D C 0.393 176.523 176.300 -0.283 0.000 1.138 189 D CA 0.632 54.416 54.000 -0.360 0.000 0.873 189 D CB 0.322 40.793 40.800 -0.549 0.000 1.183 189 D HN 0.378 nan 8.370 nan 0.000 0.458 190 Y N -1.254 118.919 120.300 -0.213 0.000 4.894 190 Y HA -0.304 4.247 4.550 0.003 0.000 0.270 190 Y C -0.176 175.406 175.900 -0.530 0.000 0.930 190 Y CA 0.481 58.345 58.100 -0.394 0.000 1.814 190 Y CB -2.647 35.488 38.460 -0.542 0.000 1.235 190 Y HN 0.454 nan 8.280 nan 0.000 0.480 191 Y N -0.340 119.842 120.300 -0.197 0.000 2.342 191 Y HA 0.604 5.155 4.550 0.003 0.000 0.334 191 Y C 0.137 175.829 175.900 -0.347 0.000 1.067 191 Y CA -0.967 57.085 58.100 -0.080 0.000 1.128 191 Y CB 0.950 39.434 38.460 0.039 0.000 1.200 191 Y HN -0.054 nan 8.280 nan 0.000 0.464 192 Y N 0.393 120.809 120.300 0.193 0.000 2.605 192 Y HA 0.735 5.287 4.550 0.003 0.000 0.343 192 Y C 0.524 176.501 175.900 0.128 0.000 1.036 192 Y CA -0.666 57.502 58.100 0.113 0.000 1.065 192 Y CB 2.386 40.879 38.460 0.055 0.000 1.288 192 Y HN 0.785 nan 8.280 nan 0.000 0.481 193 G N 0.396 109.359 108.800 0.272 0.000 2.422 193 G HA2 -0.235 3.727 3.960 0.003 0.000 0.607 193 G HA3 -0.235 3.727 3.960 0.003 0.000 0.607 193 G C -0.428 174.592 174.900 0.200 0.000 1.270 193 G CA -0.175 45.057 45.100 0.220 0.000 0.992 193 G HN 0.758 nan 8.290 nan 0.000 0.499 194 F N 1.120 121.110 119.950 0.068 0.000 2.187 194 F HA 0.297 4.825 4.527 0.003 0.000 0.295 194 F C 2.304 178.123 175.800 0.032 0.000 1.091 194 F CA 2.497 60.523 58.000 0.043 0.000 1.308 194 F CB 0.061 39.082 39.000 0.034 0.000 1.030 194 F HN 0.719 nan 8.300 nan 0.000 0.487 195 G N -1.275 107.484 108.800 -0.068 0.000 3.189 195 G HA2 0.062 4.023 3.960 0.003 0.000 0.225 195 G HA3 0.062 4.023 3.960 0.003 0.000 0.225 195 G C 0.231 175.074 174.900 -0.096 0.000 1.159 195 G CA 0.422 45.416 45.100 -0.177 0.000 0.763 195 G HN 0.502 nan 8.290 nan 0.000 0.549 196 c N -0.317 118.270 118.600 -0.022 0.000 4.056 196 c HA -0.176 4.395 4.570 0.003 0.000 0.302 196 c C 1.437 175.579 174.090 0.087 0.000 1.356 196 c CA 0.658 57.006 56.329 0.032 0.000 2.074 196 c CB -2.866 39.591 42.510 -0.089 0.000 1.328 196 c HN 0.715 nan 8.230 nan 0.000 0.684 197 N N -0.015 118.798 118.700 0.188 0.000 2.454 197 N HA 0.030 4.772 4.740 0.003 0.000 0.177 197 N C 0.570 176.305 175.510 0.374 0.000 1.049 197 N CA 0.038 53.225 53.050 0.228 0.000 0.887 197 N CB 0.143 38.715 38.487 0.141 0.000 1.095 197 N HN 0.637 nan 8.380 nan 0.000 0.446 198 K N 1.161 121.764 120.400 0.339 0.000 2.349 198 K HA 0.109 4.430 4.320 0.003 0.000 0.288 198 K C -1.278 175.525 176.600 0.338 0.000 1.058 198 K CA -0.223 56.239 56.287 0.293 0.000 0.953 198 K CB 0.242 32.868 32.500 0.211 0.000 0.997 198 K HN -0.057 nan 8.250 nan 0.000 0.477 199 F N 4.777 124.761 119.950 0.058 0.000 2.421 199 F HA 0.436 4.965 4.527 0.003 0.000 0.337 199 F C -0.822 174.957 175.800 -0.036 0.000 1.105 199 F CA -0.464 57.433 58.000 -0.172 0.000 1.049 199 F CB 1.040 39.847 39.000 -0.322 0.000 1.139 199 F HN 0.522 nan 8.300 nan 0.000 0.479 200 c N 7.868 126.071 118.600 -0.662 0.000 2.716 200 c HA 0.625 5.196 4.570 0.003 0.000 0.366 200 c C -1.226 172.564 174.090 -0.501 0.000 1.073 200 c CA -0.634 55.463 56.329 -0.386 0.000 1.260 200 c CB 0.776 43.194 42.510 -0.153 0.000 1.755 200 c HN 1.013 nan 8.230 nan 0.000 0.475 201 R N 6.096 126.372 120.500 -0.374 0.000 2.538 201 R HA 0.551 4.892 4.340 0.003 0.000 0.292 201 R C -2.621 173.608 176.300 -0.117 0.000 1.008 201 R CA -1.164 54.713 56.100 -0.371 0.000 0.896 201 R CB 2.119 32.019 30.300 -0.666 0.000 1.187 201 R HN 0.587 nan 8.270 nan 0.000 0.440 202 P HA -0.019 nan 4.420 nan 0.000 0.264 202 P C -1.189 175.870 177.300 -0.403 0.000 1.183 202 P CA 0.226 63.200 63.100 -0.210 0.000 0.763 202 P CB 0.674 32.322 31.700 -0.087 0.000 0.807 203 R N 2.017 122.058 120.500 -0.766 0.000 2.621 203 R HA 0.371 4.713 4.340 0.003 0.000 0.284 203 R C -1.373 174.571 176.300 -0.592 0.000 0.998 203 R CA -0.507 55.188 56.100 -0.676 0.000 0.895 203 R CB 1.409 31.215 30.300 -0.825 0.000 1.195 203 R HN 0.251 nan 8.270 nan 0.000 0.450 204 D N 3.166 123.328 120.400 -0.396 0.000 2.656 204 D HA 0.202 4.844 4.640 0.003 0.000 0.303 204 D C -1.554 174.540 176.300 -0.343 0.000 1.199 204 D CA -0.228 53.570 54.000 -0.337 0.000 0.797 204 D CB 0.498 41.222 40.800 -0.127 0.000 1.170 204 D HN 0.636 nan 8.370 nan 0.000 0.509 205 D N -1.592 118.455 120.400 -0.589 0.000 2.798 205 D HA 0.159 4.801 4.640 0.003 0.000 0.308 205 D C 0.858 176.819 176.300 -0.564 0.000 1.187 205 D CA -0.785 52.980 54.000 -0.393 0.000 1.033 205 D CB -0.045 40.650 40.800 -0.175 0.000 1.445 205 D HN -0.072 nan 8.370 nan 0.000 0.550 206 F N -0.021 119.645 119.950 -0.473 0.000 2.154 206 F HA -0.078 4.450 4.527 0.003 0.000 0.301 206 F C 1.302 176.828 175.800 -0.456 0.000 1.087 206 F CA 1.373 59.097 58.000 -0.460 0.000 1.274 206 F CB -0.202 38.443 39.000 -0.592 0.000 1.009 206 F HN 0.241 nan 8.300 nan 0.000 0.485 207 F N 0.241 120.017 119.950 -0.291 0.000 2.456 207 F HA 0.306 4.835 4.527 0.003 0.000 0.298 207 F C 1.322 176.940 175.800 -0.302 0.000 1.104 207 F CA 0.684 58.497 58.000 -0.313 0.000 1.435 207 F CB -0.740 38.194 39.000 -0.109 0.000 1.078 207 F HN -0.005 nan 8.300 nan 0.000 0.546 208 G N -1.423 107.201 108.800 -0.294 0.000 2.655 208 G HA2 0.351 4.313 3.960 0.003 0.000 0.296 208 G HA3 0.351 4.313 3.960 0.003 0.000 0.296 208 G C -1.781 172.701 174.900 -0.697 0.000 1.485 208 G CA -0.727 44.221 45.100 -0.253 0.000 0.869 208 G HN 0.133 nan 8.290 nan 0.000 0.540 209 H N 1.361 120.205 119.070 -0.377 0.000 2.675 209 H HA 0.380 4.937 4.556 0.003 0.000 0.258 209 H C -1.032 174.185 175.328 -0.186 0.000 1.271 209 H CA -0.256 55.474 56.048 -0.529 0.000 1.462 209 H CB 0.943 29.984 29.762 -1.203 0.000 1.467 209 H HN 0.675 nan 8.280 nan 0.000 0.501 210 Y N 0.167 120.413 120.300 -0.090 0.000 2.644 210 Y HA 0.807 5.358 4.550 0.003 0.000 0.338 210 Y C -1.254 174.625 175.900 -0.034 0.000 1.119 210 Y CA -1.459 56.618 58.100 -0.038 0.000 1.060 210 Y CB 1.110 39.541 38.460 -0.049 0.000 1.294 210 Y HN 0.375 nan 8.280 nan 0.000 0.472 211 A N 0.168 123.109 122.820 0.203 0.000 2.430 211 A HA 0.781 5.103 4.320 0.003 0.000 0.300 211 A C -1.427 176.238 177.584 0.135 0.000 1.124 211 A CA -0.778 51.331 52.037 0.121 0.000 0.766 211 A CB 0.997 20.037 19.000 0.065 0.000 1.328 211 A HN 0.951 nan 8.150 nan 0.000 0.424 212 c N 1.247 119.891 118.600 0.073 0.000 2.341 212 c HA 0.565 5.136 4.570 0.003 0.000 0.338 212 c C 0.290 174.326 174.090 -0.090 0.000 1.257 212 c CA -0.571 55.740 56.329 -0.028 0.000 1.883 212 c CB 0.223 42.715 42.510 -0.029 0.000 2.334 212 c HN 0.881 nan 8.230 nan 0.000 0.524 213 D N 0.796 121.085 120.400 -0.185 0.000 2.414 213 D HA 0.060 4.702 4.640 0.003 0.000 0.259 213 D C 1.422 177.589 176.300 -0.222 0.000 1.269 213 D CA -0.207 53.696 54.000 -0.163 0.000 1.028 213 D CB 0.361 41.071 40.800 -0.149 0.000 1.093 213 D HN 0.721 nan 8.370 nan 0.000 0.545 214 Q N -0.025 119.715 119.800 -0.099 0.000 2.291 214 Q HA -0.111 4.231 4.340 0.003 0.000 0.205 214 Q C 0.352 176.321 176.000 -0.052 0.000 0.970 214 Q CA 1.069 56.866 55.803 -0.009 0.000 0.876 214 Q CB -0.057 28.698 28.738 0.029 0.000 0.935 214 Q HN 0.264 nan 8.270 nan 0.000 0.455 215 N N 0.356 118.951 118.700 -0.176 0.000 2.280 215 N HA 0.096 4.838 4.740 0.003 0.000 0.192 215 N C 0.610 175.886 175.510 -0.389 0.000 1.109 215 N CA 0.922 53.882 53.050 -0.150 0.000 0.855 215 N CB 1.160 39.601 38.487 -0.077 0.000 0.974 215 N HN 0.518 nan 8.380 nan 0.000 0.482 216 G N 1.178 109.433 108.800 -0.909 0.000 2.147 216 G HA2 -0.244 3.717 3.960 0.003 0.000 0.244 216 G HA3 -0.244 3.717 3.960 0.003 0.000 0.244 216 G C -0.212 174.440 174.900 -0.412 0.000 1.005 216 G CA -0.366 44.101 45.100 -1.055 0.000 0.713 216 G HN 0.235 nan 8.290 nan 0.000 0.515 217 N N 0.205 118.727 118.700 -0.296 0.000 2.530 217 N HA 0.291 5.033 4.740 0.003 0.000 0.277 217 N C 0.337 175.749 175.510 -0.164 0.000 1.168 217 N CA -0.140 52.802 53.050 -0.179 0.000 0.979 217 N CB 1.043 39.456 38.487 -0.123 0.000 1.141 217 N HN 0.337 nan 8.380 nan 0.000 0.459 218 K N 1.197 121.493 120.400 -0.173 0.000 2.127 218 K HA 0.096 4.417 4.320 0.003 0.000 0.261 218 K C -0.478 176.055 176.600 -0.111 0.000 1.129 218 K CA -0.319 55.834 56.287 -0.223 0.000 0.993 218 K CB -0.346 31.905 32.500 -0.414 0.000 1.410 218 K HN 0.512 nan 8.250 nan 0.000 0.380 219 T N 0.544 115.084 114.554 -0.023 0.000 2.744 219 T HA 0.265 4.616 4.350 0.003 0.000 0.291 219 T C 0.481 175.244 174.700 0.104 0.000 0.957 219 T CA -0.994 61.122 62.100 0.027 0.000 1.002 219 T CB 0.416 69.296 68.868 0.019 0.000 0.919 219 T HN 0.369 nan 8.240 nan 0.000 0.468 220 c N 4.529 123.199 118.600 0.117 0.000 2.689 220 c HA 0.311 4.882 4.570 0.003 0.000 0.409 220 c C 1.369 175.571 174.090 0.186 0.000 1.293 220 c CA -0.876 55.566 56.329 0.188 0.000 2.136 220 c CB -0.662 41.972 42.510 0.207 0.000 2.719 220 c HN 0.853 nan 8.230 nan 0.000 0.644 221 M N 1.322 121.057 119.600 0.226 0.000 2.198 221 M HA 0.122 4.603 4.480 0.003 0.000 0.315 221 M C 0.696 177.164 176.300 0.281 0.000 1.134 221 M CA 0.331 55.767 55.300 0.227 0.000 1.171 221 M CB 0.237 32.971 32.600 0.223 0.000 1.413 221 M HN 0.719 nan 8.290 nan 0.000 0.467 222 E N 0.346 120.659 120.200 0.189 0.000 2.480 222 E HA 0.067 4.418 4.350 0.003 0.000 0.258 222 E C 0.681 177.316 176.600 0.057 0.000 0.984 222 E CA 0.968 57.432 56.400 0.107 0.000 0.930 222 E CB 0.122 29.858 29.700 0.061 0.000 0.936 222 E HN 0.841 nan 8.360 nan 0.000 0.466 223 G N 3.688 112.454 108.800 -0.056 0.000 2.176 223 G HA2 -0.251 3.711 3.960 0.003 0.000 0.232 223 G HA3 -0.251 3.711 3.960 0.003 0.000 0.232 223 G C -0.660 173.931 174.900 -0.515 0.000 0.986 223 G CA 0.026 44.942 45.100 -0.306 0.000 0.643 223 G HN 0.534 nan 8.290 nan 0.000 0.522 224 W N 0.573 121.861 121.300 -0.019 0.000 2.761 224 W HA 0.814 5.476 4.660 0.003 0.000 0.340 224 W C 0.486 177.015 176.519 0.017 0.000 1.072 224 W CA -0.802 56.541 57.345 -0.003 0.000 1.215 224 W CB 1.271 30.745 29.460 0.023 0.000 1.420 224 W HN 0.331 nan 8.180 nan 0.000 0.519 225 M N 1.756 121.516 119.600 0.266 0.000 2.948 225 M HA 0.957 5.438 4.480 0.003 0.000 0.278 225 M C 0.093 176.477 176.300 0.139 0.000 1.293 225 M CA -0.548 54.843 55.300 0.152 0.000 0.777 225 M CB 1.948 34.593 32.600 0.076 0.000 1.713 225 M HN 0.839 nan 8.290 nan 0.000 0.444 226 G N 0.297 109.145 108.800 0.080 0.000 2.707 226 G HA2 -0.028 3.934 3.960 0.003 0.000 0.686 226 G HA3 -0.028 3.934 3.960 0.003 0.000 0.686 226 G C -2.578 172.340 174.900 0.031 0.000 1.315 226 G CA -0.369 44.764 45.100 0.054 0.000 0.832 226 G HN 0.689 nan 8.290 nan 0.000 0.573 227 P HA 0.013 nan 4.420 nan 0.000 0.223 227 P C 0.937 178.205 177.300 -0.053 0.000 1.151 227 P CA 1.559 64.644 63.100 -0.026 0.000 0.787 227 P CB 0.190 31.875 31.700 -0.025 0.000 0.788 228 E N -1.908 118.279 120.200 -0.022 0.000 2.498 228 E HA 0.131 4.483 4.350 0.003 0.000 0.203 228 E C 0.130 176.748 176.600 0.031 0.000 1.013 228 E CA -0.095 56.287 56.400 -0.030 0.000 0.927 228 E CB -0.149 29.545 29.700 -0.011 0.000 1.012 228 E HN 0.053 nan 8.360 nan 0.000 0.482 229 c N 2.476 121.120 118.600 0.073 0.000 4.397 229 c HA -0.145 4.426 4.570 0.003 0.000 0.291 229 c C 1.150 175.325 174.090 0.143 0.000 1.408 229 c CA 0.896 57.321 56.329 0.159 0.000 1.971 229 c CB -2.605 40.030 42.510 0.208 0.000 1.258 229 c HN 0.630 nan 8.230 nan 0.000 0.795 230 N N 0.292 119.060 118.700 0.112 0.000 2.203 230 N HA 0.057 4.798 4.740 0.003 0.000 0.207 230 N C 0.120 175.794 175.510 0.273 0.000 1.130 230 N CA 0.063 53.147 53.050 0.058 0.000 0.861 230 N CB 0.101 38.518 38.487 -0.118 0.000 1.005 230 N HN 0.775 nan 8.380 nan 0.000 0.507 231 R N 0.879 121.596 120.500 0.361 0.000 2.265 231 R HA 0.603 4.944 4.340 0.003 0.000 0.328 231 R C -0.850 175.633 176.300 0.305 0.000 0.969 231 R CA -0.566 55.707 56.100 0.288 0.000 0.832 231 R CB 0.902 31.289 30.300 0.145 0.000 1.139 231 R HN 0.118 nan 8.270 nan 0.000 0.457 232 A N 5.855 128.726 122.820 0.085 0.000 2.450 232 A HA 0.267 4.588 4.320 0.003 0.000 0.255 232 A C 0.162 177.602 177.584 -0.241 0.000 1.096 232 A CA -0.398 51.400 52.037 -0.399 0.000 0.778 232 A CB 0.158 18.839 19.000 -0.531 0.000 1.031 232 A HN 0.798 nan 8.150 nan 0.000 0.494 233 I N 2.617 123.007 120.570 -0.301 0.000 2.396 233 I HA 0.088 4.260 4.170 0.003 0.000 0.289 233 I C 0.347 176.358 176.117 -0.177 0.000 1.056 233 I CA -0.339 60.856 61.300 -0.176 0.000 1.365 233 I CB 0.395 38.311 38.000 -0.140 0.000 1.407 233 I HN 0.571 nan 8.210 nan 0.000 0.509 234 c N 5.285 123.820 118.600 -0.109 0.000 2.633 234 c HA 0.170 4.742 4.570 0.003 0.000 0.345 234 c C 1.265 175.321 174.090 -0.057 0.000 1.384 234 c CA -0.617 55.663 56.329 -0.082 0.000 2.418 234 c CB 0.235 42.717 42.510 -0.046 0.000 2.425 234 c HN 0.753 nan 8.230 nan 0.000 0.705 235 R N 1.048 121.529 120.500 -0.032 0.000 2.537 235 R HA -0.000 4.341 4.340 0.003 0.000 0.281 235 R C -0.043 176.298 176.300 0.068 0.000 0.988 235 R CA 0.241 56.347 56.100 0.011 0.000 1.077 235 R CB 0.238 30.543 30.300 0.008 0.000 0.932 235 R HN 0.634 nan 8.270 nan 0.000 0.409 236 Q N 2.861 122.701 119.800 0.067 0.000 2.276 236 Q HA 0.147 4.488 4.340 0.003 0.000 0.267 236 Q C 0.633 176.677 176.000 0.074 0.000 1.135 236 Q CA 1.651 57.483 55.803 0.048 0.000 0.910 236 Q CB 0.595 29.346 28.738 0.022 0.000 1.271 236 Q HN 0.888 nan 8.270 nan 0.000 0.417 237 G N 2.230 111.027 108.800 -0.005 0.000 2.192 237 G HA2 -0.250 3.712 3.960 0.003 0.000 0.193 237 G HA3 -0.250 3.712 3.960 0.003 0.000 0.193 237 G C 0.196 175.079 174.900 -0.029 0.000 0.999 237 G CA -0.340 44.658 45.100 -0.170 0.000 0.659 237 G HN 0.793 nan 8.290 nan 0.000 0.503 238 c N 2.168 120.855 118.600 0.145 0.000 2.634 238 c HA 0.580 5.151 4.570 0.003 0.000 0.418 238 c C 1.765 175.869 174.090 0.025 0.000 1.373 238 c CA 0.648 57.062 56.329 0.143 0.000 1.756 238 c CB -0.199 42.358 42.510 0.077 0.000 2.589 238 c HN 1.119 nan 8.230 nan 0.000 0.602 239 S N 7.268 122.978 115.700 0.016 0.000 2.596 239 S HA 0.108 4.580 4.470 0.003 0.000 0.298 239 S C -0.739 173.784 174.600 -0.129 0.000 1.255 239 S CA -0.577 57.575 58.200 -0.080 0.000 1.083 239 S CB 0.703 63.845 63.200 -0.097 0.000 0.837 239 S HN 0.816 nan 8.310 nan 0.000 0.499 240 P HA 0.048 nan 4.420 nan 0.000 0.233 240 P C 0.612 177.778 177.300 -0.222 0.000 1.167 240 P CA 0.696 63.706 63.100 -0.150 0.000 0.770 240 P CB 0.209 31.833 31.700 -0.127 0.000 0.837 241 K N -1.340 118.826 120.400 -0.389 0.000 2.350 241 K HA 0.046 4.367 4.320 0.003 0.000 0.196 241 K C 1.289 177.424 176.600 -0.774 0.000 1.084 241 K CA 0.394 56.304 56.287 -0.629 0.000 0.967 241 K CB 0.445 32.407 32.500 -0.896 0.000 0.950 241 K HN 0.120 nan 8.250 nan 0.000 0.512 242 H N -1.655 117.231 119.070 -0.307 0.000 3.233 242 H HA 0.284 4.841 4.556 0.003 0.000 0.263 242 H C 0.283 175.521 175.328 -0.149 0.000 1.168 242 H CA 0.034 55.880 56.048 -0.337 0.000 1.159 242 H CB 1.153 30.445 29.762 -0.784 0.000 1.593 242 H HN 0.105 nan 8.280 nan 0.000 0.580 243 G N 0.851 109.624 108.800 -0.045 0.000 2.473 243 G HA2 0.514 4.475 3.960 0.003 0.000 0.321 243 G HA3 0.514 4.475 3.960 0.003 0.000 0.321 243 G C -0.380 174.513 174.900 -0.010 0.000 1.200 243 G CA -0.355 44.743 45.100 -0.004 0.000 0.963 243 G HN 0.233 nan 8.290 nan 0.000 0.483 244 S N -1.735 113.968 115.700 0.005 0.000 2.705 244 S HA 0.760 5.231 4.470 0.003 0.000 0.280 244 S C -1.250 173.347 174.600 -0.005 0.000 1.174 244 S CA -0.816 57.386 58.200 0.003 0.000 0.823 244 S CB 1.759 64.972 63.200 0.022 0.000 1.162 244 S HN 0.879 nan 8.310 nan 0.000 0.487 245 c N 0.095 118.692 118.600 -0.005 0.000 2.783 245 c HA 0.725 5.296 4.570 0.003 0.000 0.312 245 c C 0.660 174.753 174.090 0.004 0.000 1.182 245 c CA -0.540 55.774 56.329 -0.024 0.000 1.432 245 c CB 1.857 44.332 42.510 -0.059 0.000 1.933 245 c HN 1.128 nan 8.230 nan 0.000 0.473 246 K N 0.740 121.138 120.400 -0.004 0.000 2.550 246 K HA 0.353 4.674 4.320 0.003 0.000 0.205 246 K C -0.824 175.791 176.600 0.025 0.000 1.429 246 K CA 0.024 56.341 56.287 0.050 0.000 0.997 246 K CB 0.751 33.291 32.500 0.067 0.000 1.328 246 K HN 0.351 nan 8.250 nan 0.000 0.546 247 L N 2.062 123.237 121.223 -0.080 0.000 2.455 247 L HA 0.429 4.771 4.340 0.003 0.000 0.264 247 L C -2.906 173.788 176.870 -0.293 0.000 0.968 247 L CA -2.124 52.609 54.840 -0.178 0.000 0.827 247 L CB 2.015 44.044 42.059 -0.049 0.000 1.317 247 L HN -0.148 nan 8.230 nan 0.000 0.407 248 P HA 0.328 nan 4.420 nan 0.000 0.279 248 P C -0.457 176.695 177.300 -0.246 0.000 1.239 248 P CA -0.313 62.532 63.100 -0.424 0.000 0.789 248 P CB 1.193 32.497 31.700 -0.659 0.000 0.933 249 G N 1.997 110.694 108.800 -0.172 0.000 4.373 249 G HA2 0.140 4.101 3.960 0.003 0.000 0.337 249 G HA3 0.140 4.101 3.960 0.003 0.000 0.337 249 G C -0.361 174.472 174.900 -0.111 0.000 1.442 249 G CA -0.143 44.862 45.100 -0.159 0.000 1.150 249 G HN 0.353 nan 8.290 nan 0.000 0.517 250 D N 0.165 120.499 120.400 -0.111 0.000 2.387 250 D HA 0.385 5.026 4.640 0.003 0.000 0.251 250 D C -0.296 175.970 176.300 -0.057 0.000 1.141 250 D CA -0.416 53.539 54.000 -0.076 0.000 0.987 250 D CB 2.063 42.825 40.800 -0.064 0.000 1.116 250 D HN 0.197 nan 8.370 nan 0.000 0.491 251 c N 3.114 121.689 118.600 -0.042 0.000 2.949 251 c HA 0.422 4.993 4.570 0.003 0.000 0.306 251 c C -0.486 173.601 174.090 -0.005 0.000 1.045 251 c CA -0.604 55.713 56.329 -0.020 0.000 1.414 251 c CB -0.875 41.626 42.510 -0.014 0.000 1.854 251 c HN 0.482 nan 8.230 nan 0.000 0.487 252 R N 3.164 123.669 120.500 0.008 0.000 2.340 252 R HA 0.480 4.821 4.340 0.003 0.000 0.300 252 R C -0.137 176.195 176.300 0.054 0.000 1.069 252 R CA -0.171 55.947 56.100 0.030 0.000 0.984 252 R CB 0.639 30.959 30.300 0.033 0.000 1.003 252 R HN 0.689 nan 8.270 nan 0.000 0.459 253 c N 2.416 121.062 118.600 0.077 0.000 2.463 253 c HA 0.160 4.731 4.570 0.003 0.000 0.380 253 c C 0.713 174.901 174.090 0.163 0.000 1.264 253 c CA -0.599 55.799 56.329 0.116 0.000 2.161 253 c CB 0.811 43.394 42.510 0.121 0.000 2.515 253 c HN 0.683 nan 8.230 nan 0.000 0.565 254 Q N 1.122 121.041 119.800 0.197 0.000 2.364 254 Q HA 0.050 4.392 4.340 0.003 0.000 0.267 254 Q C -0.819 175.396 176.000 0.358 0.000 0.999 254 Q CA -0.160 55.806 55.803 0.270 0.000 0.886 254 Q CB 0.408 29.313 28.738 0.279 0.000 1.243 254 Q HN 0.754 nan 8.270 nan 0.000 0.415 255 Y N 2.901 123.338 120.300 0.228 0.000 2.650 255 Y HA 0.182 4.734 4.550 0.003 0.000 0.331 255 Y C 1.059 177.081 175.900 0.203 0.000 1.165 255 Y CA 2.005 60.235 58.100 0.216 0.000 1.473 255 Y CB 0.218 38.809 38.460 0.217 0.000 1.224 255 Y HN 0.877 nan 8.280 nan 0.000 0.533 256 G N 3.066 111.537 108.800 -0.548 0.000 2.211 256 G HA2 -0.256 3.705 3.960 0.003 0.000 0.201 256 G HA3 -0.256 3.705 3.960 0.003 0.000 0.201 256 G C -0.599 173.654 174.900 -1.078 0.000 0.997 256 G CA -0.258 44.241 45.100 -1.001 0.000 0.652 256 G HN 0.593 nan 8.290 nan 0.000 0.500 257 W N 1.338 122.386 121.300 -0.419 0.000 2.781 257 W HA 0.748 5.409 4.660 0.003 0.000 0.345 257 W C 0.360 176.747 176.519 -0.220 0.000 1.085 257 W CA -0.437 56.712 57.345 -0.326 0.000 1.198 257 W CB 1.283 30.575 29.460 -0.281 0.000 1.423 257 W HN 0.443 nan 8.180 nan 0.000 0.532 258 Q N 1.564 121.400 119.800 0.061 0.000 2.693 258 Q HA 0.864 5.206 4.340 0.003 0.000 0.306 258 Q C -0.104 175.920 176.000 0.039 0.000 0.969 258 Q CA -0.846 54.961 55.803 0.007 0.000 0.757 258 Q CB 2.284 30.975 28.738 -0.079 0.000 1.494 258 Q HN 0.905 nan 8.270 nan 0.000 0.459 259 G N -0.350 108.449 108.800 -0.002 0.000 2.498 259 G HA2 -0.125 3.837 3.960 0.003 0.000 0.651 259 G HA3 -0.125 3.837 3.960 0.003 0.000 0.651 259 G C -0.367 174.489 174.900 -0.074 0.000 1.284 259 G CA -0.242 44.848 45.100 -0.017 0.000 0.950 259 G HN 0.752 nan 8.290 nan 0.000 0.511 260 L N -0.787 120.328 121.223 -0.180 0.000 2.156 260 L HA 0.298 4.640 4.340 0.003 0.000 0.208 260 L C 2.066 178.652 176.870 -0.474 0.000 1.095 260 L CA 2.070 56.672 54.840 -0.397 0.000 0.770 260 L CB -0.304 41.373 42.059 -0.637 0.000 0.914 260 L HN 0.614 nan 8.230 nan 0.000 0.439 261 Y N -3.231 117.068 120.300 -0.001 0.000 2.481 261 Y HA 0.219 4.770 4.550 0.003 0.000 0.247 261 Y C 1.349 177.250 175.900 0.001 0.000 1.151 261 Y CA -0.200 57.895 58.100 -0.008 0.000 1.238 261 Y CB -0.185 38.267 38.460 -0.014 0.000 1.179 261 Y HN 0.015 nan 8.280 nan 0.000 0.524 262 c N 2.499 121.169 118.600 0.117 0.000 4.365 262 c HA -0.207 4.364 4.570 0.003 0.000 0.299 262 c C 1.217 175.386 174.090 0.132 0.000 1.409 262 c CA 1.009 57.410 56.329 0.121 0.000 2.007 262 c CB -1.904 40.662 42.510 0.093 0.000 1.264 262 c HN 0.773 nan 8.230 nan 0.000 0.777 263 D N -1.358 119.144 120.400 0.169 0.000 2.407 263 D HA 0.061 4.702 4.640 0.003 0.000 0.208 263 D C 0.490 176.977 176.300 0.312 0.000 1.083 263 D CA 0.409 54.499 54.000 0.149 0.000 0.844 263 D CB 0.143 41.009 40.800 0.109 0.000 0.967 263 D HN 0.383 nan 8.370 nan 0.000 0.506 264 K N 1.368 121.944 120.400 0.293 0.000 2.183 264 K HA 0.289 4.611 4.320 0.003 0.000 0.274 264 K C 0.352 177.021 176.600 0.116 0.000 1.009 264 K CA -0.560 55.846 56.287 0.198 0.000 0.888 264 K CB 1.834 34.376 32.500 0.070 0.000 1.078 264 K HN 0.263 nan 8.250 nan 0.000 0.459 265 c N 1.737 120.220 118.600 -0.195 0.000 2.657 265 c HA 0.453 5.024 4.570 0.003 0.000 0.404 265 c C 0.923 174.662 174.090 -0.585 0.000 1.291 265 c CA -1.168 54.689 56.329 -0.787 0.000 2.218 265 c CB -0.767 41.150 42.510 -0.989 0.000 2.687 265 c HN 0.663 nan 8.230 nan 0.000 0.634 266 I N 4.363 124.442 120.570 -0.817 0.000 2.312 266 I HA 0.275 4.447 4.170 0.003 0.000 0.291 266 I C -1.645 174.083 176.117 -0.647 0.000 1.031 266 I CA -1.487 59.395 61.300 -0.698 0.000 1.293 266 I CB 0.763 38.233 38.000 -0.882 0.000 1.403 266 I HN 0.565 nan 8.210 nan 0.000 0.484 267 P HA -0.059 nan 4.420 nan 0.000 0.272 267 P C -0.444 176.852 177.300 -0.007 0.000 1.230 267 P CA -0.097 62.903 63.100 -0.167 0.000 0.788 267 P CB 0.484 32.120 31.700 -0.107 0.000 0.949 268 H N 3.642 122.738 119.070 0.043 0.000 3.046 268 H HA 0.079 4.637 4.556 0.003 0.000 0.303 268 H C -1.920 173.459 175.328 0.085 0.000 1.002 268 H CA -1.139 55.005 56.048 0.160 0.000 1.460 268 H CB -0.072 29.759 29.762 0.116 0.000 1.493 268 H HN 0.201 nan 8.280 nan 0.000 0.559 269 P HA 0.142 nan 4.420 nan 0.000 0.276 269 P C -0.223 177.037 177.300 -0.068 0.000 1.243 269 P CA -0.347 62.692 63.100 -0.103 0.000 0.768 269 P CB 0.896 32.537 31.700 -0.098 0.000 0.856 270 G N 2.761 111.589 108.800 0.047 0.000 2.588 270 G HA2 0.272 4.234 3.960 0.003 0.000 0.312 270 G HA3 0.272 4.234 3.960 0.003 0.000 0.312 270 G C -0.457 174.466 174.900 0.038 0.000 1.257 270 G CA -0.340 44.773 45.100 0.021 0.000 0.994 270 G HN 0.630 nan 8.290 nan 0.000 0.498 271 c N 3.971 122.593 118.600 0.036 0.000 2.627 271 c HA 0.344 4.915 4.570 0.003 0.000 0.404 271 c C 1.709 175.750 174.090 -0.082 0.000 1.340 271 c CA -0.307 56.026 56.329 0.006 0.000 1.758 271 c CB -0.634 41.885 42.510 0.015 0.000 2.501 271 c HN 0.554 nan 8.230 nan 0.000 0.588 272 V N 4.814 124.654 119.914 -0.124 0.000 2.365 272 V HA 0.035 4.156 4.120 0.003 0.000 0.232 272 V C 0.914 176.729 176.094 -0.465 0.000 1.065 272 V CA 1.136 63.261 62.300 -0.291 0.000 1.054 272 V CB -0.809 30.847 31.823 -0.278 0.000 0.685 272 V HN 0.827 nan 8.190 nan 0.000 0.480 273 H N 0.671 119.525 119.070 -0.359 0.000 2.557 273 H HA 0.618 5.176 4.556 0.003 0.000 0.236 273 H C 0.291 175.494 175.328 -0.207 0.000 1.676 273 H CA 0.591 56.372 56.048 -0.444 0.000 1.197 273 H CB -0.112 28.995 29.762 -1.091 0.000 1.604 273 H HN 0.531 nan 8.280 nan 0.000 0.509 274 G N 0.229 108.988 108.800 -0.070 0.000 2.677 274 G HA2 0.502 4.464 3.960 0.003 0.000 0.291 274 G HA3 0.502 4.464 3.960 0.003 0.000 0.291 274 G C -0.935 173.942 174.900 -0.037 0.000 1.435 274 G CA -0.837 44.252 45.100 -0.018 0.000 0.826 274 G HN 0.325 nan 8.290 nan 0.000 0.491 275 I N -2.405 118.151 120.570 -0.023 0.000 3.522 275 I HA 0.911 5.083 4.170 0.003 0.000 0.292 275 I C 0.089 176.176 176.117 -0.049 0.000 1.147 275 I CA -1.305 59.971 61.300 -0.041 0.000 1.032 275 I CB 1.968 39.951 38.000 -0.029 0.000 1.337 275 I HN 0.776 nan 8.210 nan 0.000 0.496 276 c N 0.184 118.739 118.600 -0.076 0.000 2.802 276 c HA 0.623 5.195 4.570 0.003 0.000 0.307 276 c C 0.175 174.211 174.090 -0.090 0.000 1.222 276 c CA -0.509 55.758 56.329 -0.103 0.000 1.580 276 c CB 1.508 43.905 42.510 -0.189 0.000 2.119 276 c HN 0.862 nan 8.230 nan 0.000 0.479 277 N N 0.014 118.667 118.700 -0.079 0.000 2.516 277 N HA 0.170 4.911 4.740 0.003 0.000 0.197 277 N C -0.020 175.451 175.510 -0.066 0.000 1.064 277 N CA 0.577 53.607 53.050 -0.033 0.000 0.866 277 N CB 0.237 38.729 38.487 0.009 0.000 1.255 277 N HN 0.752 nan 8.380 nan 0.000 0.447 278 E N 0.918 121.033 120.200 -0.141 0.000 2.281 278 E HA 0.407 4.758 4.350 0.003 0.000 0.262 278 E C -2.502 173.808 176.600 -0.482 0.000 0.933 278 E CA -2.096 54.159 56.400 -0.243 0.000 0.809 278 E CB 1.504 31.168 29.700 -0.059 0.000 1.242 278 E HN -0.022 nan 8.360 nan 0.000 0.418 279 P HA -0.091 nan 4.420 nan 0.000 0.266 279 P C -0.486 176.474 177.300 -0.566 0.000 1.195 279 P CA 0.356 62.834 63.100 -1.037 0.000 0.768 279 P CB 0.106 31.056 31.700 -1.250 0.000 0.838 280 W N -1.010 120.145 121.300 -0.241 0.000 3.456 280 W HA -0.198 4.463 4.660 0.002 0.000 0.314 280 W C 0.337 176.847 176.519 -0.016 0.000 1.192 280 W CA 0.089 57.384 57.345 -0.083 0.000 0.654 280 W CB -2.537 26.903 29.460 -0.034 0.000 2.251 280 W HN 0.423 nan 8.180 nan 0.000 1.360 281 Q N 0.018 119.837 119.800 0.032 0.000 2.212 281 Q HA 0.562 4.904 4.340 0.003 0.000 0.238 281 Q C 0.116 176.129 176.000 0.022 0.000 0.955 281 Q CA -0.312 55.501 55.803 0.017 0.000 0.906 281 Q CB 2.049 30.763 28.738 -0.040 0.000 1.215 281 Q HN 0.285 nan 8.270 nan 0.000 0.478 282 c N 2.655 121.261 118.600 0.009 0.000 3.493 282 c HA 0.375 4.946 4.570 0.003 0.000 0.228 282 c C -1.390 172.705 174.090 0.008 0.000 1.227 282 c CA -0.541 55.794 56.329 0.010 0.000 1.291 282 c CB -0.866 41.656 42.510 0.021 0.000 1.820 282 c HN 0.646 nan 8.230 nan 0.000 0.547 283 L N 3.740 124.966 121.223 0.005 0.000 2.369 283 L HA 0.315 4.656 4.340 0.003 0.000 0.279 283 L C 0.874 177.767 176.870 0.038 0.000 1.108 283 L CA 0.607 55.459 54.840 0.019 0.000 0.852 283 L CB 0.087 42.154 42.059 0.012 0.000 1.169 283 L HN 0.579 nan 8.230 nan 0.000 0.452 284 c N 2.652 121.289 118.600 0.062 0.000 2.700 284 c HA 0.195 4.766 4.570 0.003 0.000 0.397 284 c C 1.074 175.239 174.090 0.124 0.000 1.301 284 c CA -0.707 55.687 56.329 0.108 0.000 2.219 284 c CB -0.091 42.505 42.510 0.144 0.000 2.699 284 c HN 0.758 nan 8.230 nan 0.000 0.669 285 E N -0.184 120.128 120.200 0.187 0.000 2.302 285 E HA 0.439 4.790 4.350 0.003 0.000 0.255 285 E C -0.346 176.408 176.600 0.257 0.000 1.099 285 E CA -0.259 56.265 56.400 0.207 0.000 0.929 285 E CB 0.930 30.765 29.700 0.225 0.000 1.203 285 E HN 0.783 nan 8.360 nan 0.000 0.459 286 T N -0.434 114.236 114.554 0.193 0.000 2.771 286 T HA 0.452 4.803 4.350 0.003 0.000 0.281 286 T C -0.532 174.206 174.700 0.063 0.000 0.982 286 T CA -1.079 61.082 62.100 0.102 0.000 0.978 286 T CB 0.442 69.339 68.868 0.048 0.000 0.930 286 T HN 0.209 nan 8.240 nan 0.000 0.447 287 N N 3.038 121.643 118.700 -0.158 0.000 2.546 287 N HA 0.531 5.273 4.740 0.003 0.000 0.238 287 N C -1.583 173.627 175.510 -0.500 0.000 0.984 287 N CA -0.491 52.419 53.050 -0.233 0.000 0.935 287 N CB 0.628 38.968 38.487 -0.244 0.000 1.122 287 N HN 0.702 nan 8.380 nan 0.000 0.510 288 W N 0.837 122.132 121.300 -0.008 0.000 3.107 288 W HA 0.747 5.410 4.660 0.004 0.000 0.331 288 W C 0.226 176.762 176.519 0.027 0.000 1.204 288 W CA -0.814 56.533 57.345 0.003 0.000 1.184 288 W CB 2.269 31.731 29.460 0.003 0.000 1.421 288 W HN 0.424 nan 8.180 nan 0.000 0.544 289 G N -0.516 108.484 108.800 0.333 0.000 2.660 289 G HA2 0.540 4.501 3.960 0.003 0.000 0.290 289 G HA3 0.540 4.501 3.960 0.003 0.000 0.290 289 G C -0.522 174.497 174.900 0.199 0.000 1.432 289 G CA -0.064 45.156 45.100 0.200 0.000 0.807 289 G HN 0.841 nan 8.290 nan 0.000 0.485 290 G N -1.427 107.448 108.800 0.126 0.000 2.754 290 G HA2 0.103 4.064 3.960 0.003 0.000 0.205 290 G HA3 0.103 4.064 3.960 0.003 0.000 0.205 290 G C 1.099 176.030 174.900 0.052 0.000 1.213 290 G CA 1.113 46.263 45.100 0.084 0.000 0.616 290 G HN 0.636 nan 8.290 nan 0.000 0.900 291 Q N -0.282 119.539 119.800 0.034 0.000 2.008 291 Q HA 0.213 4.555 4.340 0.003 0.000 0.196 291 Q C 1.919 177.915 176.000 -0.007 0.000 0.973 291 Q CA 0.904 56.702 55.803 -0.009 0.000 0.826 291 Q CB -0.071 28.654 28.738 -0.021 0.000 0.894 291 Q HN 0.392 nan 8.270 nan 0.000 0.439 292 L N -0.344 120.900 121.223 0.034 0.000 2.667 292 L HA 0.184 4.526 4.340 0.003 0.000 0.232 292 L C 0.062 176.963 176.870 0.053 0.000 1.138 292 L CA -0.478 54.392 54.840 0.051 0.000 0.921 292 L CB 0.528 42.627 42.059 0.067 0.000 1.180 292 L HN 0.336 nan 8.230 nan 0.000 0.487 293 c N 2.189 120.841 118.600 0.086 0.000 4.056 293 c HA -0.136 4.435 4.570 0.003 0.000 0.302 293 c C 1.330 175.512 174.090 0.153 0.000 1.356 293 c CA 0.837 57.250 56.329 0.140 0.000 2.074 293 c CB -2.155 40.412 42.510 0.095 0.000 1.328 293 c HN 0.789 nan 8.230 nan 0.000 0.684 294 D N -1.202 119.326 120.400 0.215 0.000 2.473 294 D HA 0.069 4.711 4.640 0.003 0.000 0.242 294 D C 0.323 176.898 176.300 0.458 0.000 1.106 294 D CA 0.173 54.317 54.000 0.239 0.000 0.854 294 D CB 0.008 40.889 40.800 0.135 0.000 1.192 294 D HN 0.565 nan 8.370 nan 0.000 0.503 295 K N 1.247 121.884 120.400 0.395 0.000 2.297 295 K HA 0.202 4.524 4.320 0.003 0.000 0.286 295 K C -0.469 176.329 176.600 0.330 0.000 1.053 295 K CA -0.540 55.944 56.287 0.328 0.000 0.940 295 K CB 1.158 33.767 32.500 0.182 0.000 1.019 295 K HN -0.077 nan 8.250 nan 0.000 0.475 296 D N 3.103 123.612 120.400 0.181 0.000 2.348 296 D HA 0.039 4.681 4.640 0.003 0.000 0.253 296 D C 0.501 176.709 176.300 -0.154 0.000 1.161 296 D CA -0.046 53.791 54.000 -0.272 0.000 0.876 296 D CB 0.855 41.529 40.800 -0.210 0.000 1.160 296 D HN 0.411 nan 8.370 nan 0.000 0.459 297 L N 3.014 124.059 121.223 -0.296 0.000 2.529 297 L HA 0.134 4.476 4.340 0.003 0.000 0.223 297 L C 1.040 177.830 176.870 -0.133 0.000 1.113 297 L CA 0.167 54.917 54.840 -0.150 0.000 0.861 297 L CB -0.047 41.932 42.059 -0.132 0.000 1.012 297 L HN 0.289 nan 8.230 nan 0.000 0.461 298 N N -0.943 117.629 118.700 -0.215 0.000 2.735 298 N HA 0.016 4.758 4.740 0.003 0.000 0.312 298 N C 0.572 176.034 175.510 -0.081 0.000 1.843 298 N CA -0.333 52.632 53.050 -0.141 0.000 0.945 298 N CB 0.168 38.536 38.487 -0.199 0.000 1.299 298 N HN 0.086 nan 8.380 nan 0.000 0.489 299 Y N 0.115 120.360 120.300 -0.091 0.000 2.224 299 Y HA -0.186 4.365 4.550 0.002 0.000 0.289 299 Y C 2.072 177.956 175.900 -0.026 0.000 1.146 299 Y CA 1.604 59.702 58.100 -0.005 0.000 1.182 299 Y CB 0.125 38.592 38.460 0.011 0.000 0.983 299 Y HN 0.378 nan 8.280 nan 0.000 0.524 300 c N -0.392 118.262 118.600 0.091 0.000 2.440 300 c HA -0.079 4.493 4.570 0.003 0.000 0.278 300 c C 2.852 176.898 174.090 -0.073 0.000 1.295 300 c CA 1.475 57.801 56.329 -0.004 0.000 1.738 300 c CB -1.576 40.952 42.510 0.030 0.000 1.987 300 c HN 0.783 nan 8.230 nan 0.000 0.492 301 G N -0.821 107.927 108.800 -0.087 0.000 2.623 301 G HA2 -0.038 3.924 3.960 0.003 0.000 0.214 301 G HA3 -0.038 3.924 3.960 0.003 0.000 0.214 301 G C 1.582 176.381 174.900 -0.168 0.000 1.138 301 G CA 1.378 46.410 45.100 -0.113 0.000 0.794 301 G HN 0.530 nan 8.290 nan 0.000 0.535 302 T N -0.747 113.665 114.554 -0.236 0.000 3.021 302 T HA 0.124 4.475 4.350 0.003 0.000 0.245 302 T C 1.842 176.210 174.700 -0.554 0.000 1.028 302 T CA 0.851 62.721 62.100 -0.384 0.000 1.139 302 T CB -0.029 68.569 68.868 -0.450 0.000 0.884 302 T HN 0.394 nan 8.240 nan 0.000 0.457 303 H N 0.522 119.344 119.070 -0.413 0.000 2.594 303 H HA 0.353 4.910 4.556 0.002 0.000 0.274 303 H C 0.098 175.267 175.328 -0.265 0.000 0.982 303 H CA -0.180 55.626 56.048 -0.404 0.000 1.228 303 H CB 0.284 29.621 29.762 -0.709 0.000 1.447 303 H HN 0.131 nan 8.280 nan 0.000 0.485 304 Q N 0.679 120.401 119.800 -0.131 0.000 2.448 304 Q HA -0.112 4.230 4.340 0.003 0.000 0.357 304 Q C -2.045 173.894 176.000 -0.102 0.000 1.443 304 Q CA 0.081 55.821 55.803 -0.106 0.000 0.996 304 Q CB -0.573 28.114 28.738 -0.085 0.000 1.180 304 Q HN 0.482 nan 8.270 nan 0.000 0.338 305 P HA 0.037 nan 4.420 nan 0.000 0.245 305 P C -0.070 177.200 177.300 -0.050 0.000 1.203 305 P CA 0.287 63.301 63.100 -0.143 0.000 0.792 305 P CB 0.387 31.851 31.700 -0.393 0.000 0.997 306 c N 1.326 119.904 118.600 -0.037 0.000 2.482 306 c HA 0.375 4.947 4.570 0.003 0.000 0.378 306 c C 0.629 174.699 174.090 -0.034 0.000 1.284 306 c CA -0.523 55.809 56.329 0.006 0.000 1.826 306 c CB -1.631 40.894 42.510 0.025 0.000 2.473 306 c HN 0.083 nan 8.230 nan 0.000 0.562 307 L N 3.647 124.844 121.223 -0.045 0.000 2.448 307 L HA 0.440 4.782 4.340 0.003 0.000 0.258 307 L C 0.953 177.710 176.870 -0.189 0.000 1.104 307 L CA 0.482 55.267 54.840 -0.092 0.000 0.800 307 L CB 0.264 42.281 42.059 -0.070 0.000 1.241 307 L HN 0.674 nan 8.230 nan 0.000 0.472 308 N N 1.403 119.950 118.700 -0.256 0.000 2.727 308 N HA -0.201 4.541 4.740 0.003 0.000 0.249 308 N C 0.756 176.046 175.510 -0.366 0.000 1.048 308 N CA 1.017 53.788 53.050 -0.466 0.000 0.714 308 N CB -1.348 36.474 38.487 -1.109 0.000 0.959 308 N HN 1.048 nan 8.380 nan 0.000 0.544 309 G N -1.850 106.839 108.800 -0.186 0.000 2.160 309 G HA2 -0.170 3.792 3.960 0.003 0.000 0.244 309 G HA3 -0.170 3.792 3.960 0.003 0.000 0.244 309 G C 0.478 175.332 174.900 -0.076 0.000 1.022 309 G CA 0.433 45.469 45.100 -0.107 0.000 0.741 309 G HN 0.912 nan 8.290 nan 0.000 0.508 310 G N -0.147 108.606 108.800 -0.079 0.000 2.370 310 G HA2 0.586 4.548 3.960 0.003 0.000 0.272 310 G HA3 0.586 4.548 3.960 0.003 0.000 0.272 310 G C 0.172 175.064 174.900 -0.012 0.000 1.208 310 G CA 0.515 45.596 45.100 -0.033 0.000 0.856 310 G HN 0.528 nan 8.290 nan 0.000 0.500 311 T N 0.988 115.544 114.554 0.004 0.000 2.845 311 T HA 0.457 4.809 4.350 0.003 0.000 0.288 311 T C 0.417 175.135 174.700 0.029 0.000 0.980 311 T CA -0.363 61.743 62.100 0.010 0.000 1.071 311 T CB 0.806 69.678 68.868 0.008 0.000 0.941 311 T HN 0.926 nan 8.240 nan 0.000 0.487 312 c N 1.428 120.048 118.600 0.034 0.000 2.779 312 c HA 0.970 5.542 4.570 0.003 0.000 0.314 312 c C -0.106 174.018 174.090 0.056 0.000 1.231 312 c CA -1.001 55.368 56.329 0.067 0.000 1.652 312 c CB 1.097 43.670 42.510 0.104 0.000 2.198 312 c HN 0.929 nan 8.230 nan 0.000 0.483 313 S N 1.505 117.249 115.700 0.074 0.000 2.548 313 S HA 0.561 5.032 4.470 0.003 0.000 0.286 313 S C -1.275 173.371 174.600 0.077 0.000 1.098 313 S CA -0.573 57.660 58.200 0.055 0.000 0.930 313 S CB 1.036 64.255 63.200 0.032 0.000 1.070 313 S HN 0.850 nan 8.310 nan 0.000 0.480 314 N N 2.133 120.867 118.700 0.056 0.000 2.442 314 N HA 0.218 4.959 4.740 0.003 0.000 0.265 314 N C 0.271 175.799 175.510 0.030 0.000 1.138 314 N CA 0.154 53.239 53.050 0.059 0.000 0.956 314 N CB 1.203 39.709 38.487 0.031 0.000 1.067 314 N HN 0.884 nan 8.380 nan 0.000 0.474 315 T N -1.206 113.362 114.554 0.023 0.000 3.293 315 T HA 0.522 4.873 4.350 0.003 0.000 0.276 315 T C 0.654 175.344 174.700 -0.018 0.000 1.003 315 T CA -0.333 61.763 62.100 -0.007 0.000 0.916 315 T CB -0.011 68.841 68.868 -0.026 0.000 1.134 315 T HN 0.680 nan 8.240 nan 0.000 0.530 316 G N 1.999 110.795 108.800 -0.008 0.000 2.343 316 G HA2 0.193 4.155 3.960 0.003 0.000 0.465 316 G HA3 0.193 4.155 3.960 0.003 0.000 0.465 316 G C -3.227 171.669 174.900 -0.006 0.000 1.282 316 G CA -1.016 44.077 45.100 -0.011 0.000 0.996 316 G HN 0.168 nan 8.290 nan 0.000 0.521 317 P HA 0.307 nan 4.420 nan 0.000 0.266 317 P C -0.423 176.881 177.300 0.008 0.000 1.215 317 P CA 0.773 63.886 63.100 0.020 0.000 0.763 317 P CB 0.521 32.245 31.700 0.041 0.000 0.806 318 D N 0.638 121.053 120.400 0.023 0.000 2.837 318 D HA -0.182 4.460 4.640 0.003 0.000 0.230 318 D C -0.272 175.903 176.300 -0.208 0.000 1.152 318 D CA 1.428 55.395 54.000 -0.056 0.000 0.736 318 D CB -1.024 39.774 40.800 -0.004 0.000 1.084 318 D HN 0.570 nan 8.370 nan 0.000 0.429 319 K N -0.128 120.198 120.400 -0.124 0.000 2.427 319 K HA 0.560 4.881 4.320 0.003 0.000 0.252 319 K C -0.434 176.153 176.600 -0.022 0.000 0.931 319 K CA -0.940 55.259 56.287 -0.146 0.000 0.793 319 K CB 2.270 34.698 32.500 -0.121 0.000 1.211 319 K HN 0.117 nan 8.250 nan 0.000 0.426 320 Y N -1.107 119.098 120.300 -0.158 0.000 2.644 320 Y HA 0.480 5.031 4.550 0.002 0.000 0.338 320 Y C -1.423 174.446 175.900 -0.052 0.000 1.119 320 Y CA -1.128 56.930 58.100 -0.071 0.000 1.060 320 Y CB 1.711 40.161 38.460 -0.016 0.000 1.294 320 Y HN 0.468 nan 8.280 nan 0.000 0.472 321 Q N 1.823 121.690 119.800 0.112 0.000 2.294 321 Q HA 0.537 4.878 4.340 0.003 0.000 0.264 321 Q C -1.900 174.171 176.000 0.119 0.000 0.992 321 Q CA -0.564 55.255 55.803 0.026 0.000 0.747 321 Q CB 1.679 30.413 28.738 -0.006 0.000 1.262 321 Q HN 0.989 nan 8.270 nan 0.000 0.452 322 c N 2.495 121.169 118.600 0.123 0.000 2.435 322 c HA 0.492 5.063 4.570 0.003 0.000 0.375 322 c C 0.284 174.410 174.090 0.061 0.000 1.281 322 c CA -0.283 56.116 56.329 0.117 0.000 1.963 322 c CB 0.565 43.160 42.510 0.141 0.000 2.490 322 c HN 0.722 nan 8.230 nan 0.000 0.557 323 S N 2.284 118.013 115.700 0.049 0.000 2.423 323 S HA 0.293 4.765 4.470 0.003 0.000 0.317 323 S C -0.160 174.461 174.600 0.036 0.000 1.065 323 S CA -0.443 57.779 58.200 0.036 0.000 1.111 323 S CB 0.162 63.379 63.200 0.028 0.000 0.968 323 S HN 0.830 nan 8.310 nan 0.000 0.474 324 c N 4.859 123.487 118.600 0.046 0.000 2.463 324 c HA 0.558 5.130 4.570 0.003 0.000 0.380 324 c C -1.359 172.779 174.090 0.080 0.000 1.264 324 c CA -1.260 55.107 56.329 0.063 0.000 2.161 324 c CB -0.119 42.448 42.510 0.095 0.000 2.515 324 c HN 0.608 nan 8.230 nan 0.000 0.565 325 P HA 0.297 nan 4.420 nan 0.000 0.279 325 P C -0.647 176.753 177.300 0.166 0.000 1.282 325 P CA -0.446 62.728 63.100 0.125 0.000 0.788 325 P CB 0.355 32.135 31.700 0.133 0.000 1.139 326 E N -0.426 119.844 120.200 0.117 0.000 2.415 326 E HA 0.339 4.690 4.350 0.003 0.000 0.263 326 E C 1.121 177.736 176.600 0.025 0.000 0.995 326 E CA 1.454 57.892 56.400 0.063 0.000 0.915 326 E CB -0.640 29.080 29.700 0.033 0.000 0.951 326 E HN 0.696 nan 8.360 nan 0.000 0.449 327 G N 3.200 111.963 108.800 -0.063 0.000 2.213 327 G HA2 -0.271 3.690 3.960 0.003 0.000 0.236 327 G HA3 -0.271 3.690 3.960 0.003 0.000 0.236 327 G C -0.420 174.232 174.900 -0.414 0.000 0.991 327 G CA 0.189 45.135 45.100 -0.257 0.000 0.629 327 G HN 0.461 nan 8.290 nan 0.000 0.517 328 Y N 1.314 121.619 120.300 0.008 0.000 2.364 328 Y HA 0.712 5.262 4.550 -0.000 0.000 0.340 328 Y C 0.586 176.492 175.900 0.011 0.000 0.975 328 Y CA -0.402 57.705 58.100 0.011 0.000 1.089 328 Y CB 2.316 40.784 38.460 0.013 0.000 1.192 328 Y HN 0.153 nan 8.280 nan 0.000 0.454 329 S N 0.834 116.625 115.700 0.151 0.000 2.806 329 S HA 0.889 5.361 4.470 0.003 0.000 0.315 329 S C -0.233 174.420 174.600 0.089 0.000 1.127 329 S CA -0.403 57.852 58.200 0.091 0.000 0.918 329 S CB 1.847 65.074 63.200 0.046 0.000 1.240 329 S HN 1.169 nan 8.310 nan 0.000 0.552 330 G N 1.556 110.390 108.800 0.057 0.000 2.690 330 G HA2 -0.079 3.883 3.960 0.003 0.000 0.686 330 G HA3 -0.079 3.883 3.960 0.003 0.000 0.686 330 G C -2.463 172.464 174.900 0.046 0.000 1.277 330 G CA -0.483 44.645 45.100 0.048 0.000 0.799 330 G HN 0.438 nan 8.290 nan 0.000 0.613 331 P HA -0.060 nan 4.420 nan 0.000 0.221 331 P C 0.814 178.163 177.300 0.083 0.000 1.145 331 P CA 1.307 64.420 63.100 0.021 0.000 0.795 331 P CB 0.101 31.793 31.700 -0.013 0.000 0.775 332 N N -1.732 117.029 118.700 0.101 0.000 2.238 332 N HA 0.093 4.834 4.740 0.003 0.000 0.235 332 N C -0.180 175.371 175.510 0.068 0.000 1.209 332 N CA -0.118 53.007 53.050 0.125 0.000 0.879 332 N CB -0.242 38.324 38.487 0.132 0.000 1.136 332 N HN 0.026 nan 8.380 nan 0.000 0.517 333 c N 2.193 120.834 118.600 0.067 0.000 4.454 333 c HA -0.099 4.472 4.570 0.003 0.000 0.298 333 c C 1.343 175.476 174.090 0.072 0.000 1.384 333 c CA 0.333 56.701 56.329 0.065 0.000 2.002 333 c CB -2.270 40.238 42.510 -0.004 0.000 1.249 333 c HN 0.542 nan 8.230 nan 0.000 0.783 334 E N 0.718 120.972 120.200 0.091 0.000 2.394 334 E HA 0.496 4.848 4.350 0.003 0.000 0.191 334 E C 0.649 177.331 176.600 0.137 0.000 1.044 334 E CA 0.371 56.830 56.400 0.098 0.000 0.939 334 E CB 0.101 29.841 29.700 0.065 0.000 1.089 334 E HN 0.848 nan 8.360 nan 0.000 0.456 335 I N 0.000 120.684 120.570 0.191 0.000 2.984 335 I HA 0.000 4.172 4.170 0.003 0.000 0.288 335 I CA 0.000 61.380 61.300 0.133 0.000 1.566 335 I CB 0.000 38.062 38.000 0.104 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494