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 3p5e_1_A DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS ARFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVP 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 198 G C 0.000 175.057 174.900 0.261 0.000 0.946 198 G CA 0.000 45.245 45.100 0.241 0.000 0.502 199 W N 1.888 123.349 121.300 0.268 0.000 2.316 199 W HA 0.603 5.263 4.660 0.001 0.000 0.321 199 W C 0.686 177.499 176.519 0.490 0.000 1.203 199 W CA -0.400 57.182 57.345 0.396 0.000 1.214 199 W CB 1.284 30.922 29.460 0.296 0.000 1.169 199 W HN 0.265 nan 8.180 nan 0.000 0.561 200 K N 2.385 123.251 120.400 0.778 0.000 2.138 200 K HA 0.329 4.649 4.320 -0.001 0.000 0.263 200 K C -1.319 175.748 176.600 0.778 0.000 0.965 200 K CA -1.108 55.587 56.287 0.680 0.000 0.868 200 K CB 1.588 34.416 32.500 0.547 0.000 1.083 200 K HN 0.365 nan 8.250 nan 0.000 0.443 201 Y N 2.699 123.214 120.300 0.359 0.000 2.330 201 Y HA 0.463 5.012 4.550 -0.002 0.000 0.336 201 Y C -1.435 174.443 175.900 -0.038 0.000 1.036 201 Y CA -1.123 56.971 58.100 -0.010 0.000 1.125 201 Y CB 0.732 39.027 38.460 -0.274 0.000 1.194 201 Y HN 0.545 nan 8.280 nan 0.000 0.469 202 F N 6.179 125.527 119.950 -1.003 0.000 2.689 202 F HA 0.332 4.861 4.527 0.003 0.000 0.332 202 F C -0.584 174.698 175.800 -0.863 0.000 1.209 202 F CA -1.309 56.083 58.000 -1.013 0.000 1.028 202 F CB 1.054 39.114 39.000 -1.567 0.000 1.291 202 F HN 0.619 nan 8.300 nan 0.000 0.500 203 K N 4.972 124.563 120.400 -1.347 0.000 3.490 203 K HA -0.189 4.130 4.320 -0.001 0.000 0.273 203 K C 0.878 177.137 176.600 -0.568 0.000 0.916 203 K CA 1.076 56.797 56.287 -0.944 0.000 0.718 203 K CB -1.528 30.306 32.500 -1.110 0.000 1.477 203 K HN 1.482 nan 8.250 nan 0.000 0.452 204 G N -0.616 107.848 108.800 -0.560 0.000 2.176 204 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.253 204 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.253 204 G C -0.180 174.667 174.900 -0.087 0.000 0.979 204 G CA 0.222 45.242 45.100 -0.133 0.000 0.641 204 G HN 0.472 nan 8.290 nan 0.000 0.530 205 N N -0.687 117.834 118.700 -0.298 0.000 2.262 205 N HA 0.681 5.421 4.740 -0.001 0.000 0.295 205 N C -1.295 174.100 175.510 -0.192 0.000 1.161 205 N CA -0.452 52.492 53.050 -0.176 0.000 0.767 205 N CB 1.465 39.794 38.487 -0.263 0.000 1.499 205 N HN -0.016 nan 8.380 nan 0.000 0.476 206 F N 1.117 121.144 119.950 0.129 0.000 2.425 206 F HA 0.459 4.985 4.527 -0.001 0.000 0.331 206 F C -0.279 175.774 175.800 0.421 0.000 1.085 206 F CA -0.277 57.971 58.000 0.413 0.000 1.028 206 F CB 0.875 40.094 39.000 0.365 0.000 1.177 206 F HN 0.310 nan 8.300 nan 0.000 0.487 207 Y N 1.461 122.304 120.300 0.906 0.000 2.425 207 Y HA 0.370 4.919 4.550 -0.002 0.000 0.344 207 Y C -1.236 174.852 175.900 0.315 0.000 0.969 207 Y CA -1.169 57.282 58.100 0.584 0.000 1.052 207 Y CB 1.724 40.485 38.460 0.502 0.000 1.215 207 Y HN 0.473 nan 8.280 nan 0.000 0.451 208 Y N 3.765 123.906 120.300 -0.264 0.000 2.345 208 Y HA 0.523 5.073 4.550 -0.001 0.000 0.331 208 Y C -1.646 174.017 175.900 -0.394 0.000 0.959 208 Y CA -1.581 56.111 58.100 -0.681 0.000 1.204 208 Y CB 0.445 38.016 38.460 -1.482 0.000 1.135 208 Y HN 0.534 nan 8.280 nan 0.000 0.477 209 F N 5.199 124.742 119.950 -0.679 0.000 2.350 209 F HA 0.263 4.789 4.527 -0.002 0.000 0.365 209 F C 0.814 176.160 175.800 -0.756 0.000 1.122 209 F CA -0.606 57.051 58.000 -0.571 0.000 1.139 209 F CB 0.854 39.556 39.000 -0.497 0.000 1.220 209 F HN 0.547 nan 8.300 nan 0.000 0.499 210 S N 3.899 119.220 115.700 -0.632 0.000 2.584 210 S HA 0.263 4.733 4.470 -0.001 0.000 0.270 210 S C 0.637 174.994 174.600 -0.404 0.000 1.346 210 S CA -0.589 57.127 58.200 -0.807 0.000 1.018 210 S CB 0.916 63.184 63.200 -1.553 0.000 0.899 210 S HN 0.713 nan 8.310 nan 0.000 0.542 211 L N 0.544 121.577 121.223 -0.316 0.000 2.590 211 L HA 0.365 4.704 4.340 -0.001 0.000 0.227 211 L C 0.070 176.864 176.870 -0.128 0.000 1.099 211 L CA -0.089 54.649 54.840 -0.170 0.000 0.872 211 L CB -0.223 41.768 42.059 -0.112 0.000 1.088 211 L HN 0.749 nan 8.230 nan 0.000 0.479 212 I N -3.404 117.083 120.570 -0.139 0.000 2.569 212 I HA 0.614 4.783 4.170 -0.001 0.000 0.296 212 I C -2.856 173.271 176.117 0.015 0.000 1.028 212 I CA -2.594 58.676 61.300 -0.050 0.000 1.082 212 I CB 1.438 39.434 38.000 -0.006 0.000 1.264 212 I HN -0.241 nan 8.210 nan 0.000 0.429 213 P HA 0.453 nan 4.420 nan 0.000 0.282 213 P C -1.346 176.078 177.300 0.206 0.000 1.249 213 P CA -0.471 62.712 63.100 0.139 0.000 0.806 213 P CB 1.339 33.062 31.700 0.038 0.000 0.984 214 K N -0.162 120.431 120.400 0.322 0.000 2.533 214 K HA 0.420 4.740 4.320 -0.001 0.000 0.272 214 K C 0.019 176.823 176.600 0.339 0.000 0.985 214 K CA -0.708 55.713 56.287 0.223 0.000 0.876 214 K CB 1.620 34.160 32.500 0.067 0.000 1.452 214 K HN 0.455 nan 8.250 nan 0.000 0.439 215 T N -2.254 112.436 114.554 0.226 0.000 2.795 215 T HA -0.042 4.307 4.350 -0.001 0.000 0.314 215 T C 1.003 175.727 174.700 0.041 0.000 1.069 215 T CA -0.205 62.060 62.100 0.275 0.000 1.071 215 T CB 0.427 69.398 68.868 0.171 0.000 0.988 215 T HN 0.772 nan 8.240 nan 0.000 0.543 216 W N 0.709 121.686 121.300 -0.539 0.000 2.317 216 W HA -0.218 4.441 4.660 -0.001 0.000 0.318 216 W C 2.194 178.484 176.519 -0.381 0.000 1.227 216 W CA 1.524 58.254 57.345 -1.025 0.000 1.269 216 W CB -0.593 28.123 29.460 -1.239 0.000 1.155 216 W HN 0.833 nan 8.180 nan 0.000 0.484 217 Y N 0.689 121.021 120.300 0.053 0.000 2.242 217 Y HA -0.166 4.383 4.550 -0.001 0.000 0.291 217 Y C 2.637 178.446 175.900 -0.153 0.000 1.137 217 Y CA 2.230 60.337 58.100 0.012 0.000 1.181 217 Y CB -0.865 37.684 38.460 0.149 0.000 0.989 217 Y HN -0.159 nan 8.280 nan 0.000 0.527 218 S N 0.056 115.643 115.700 -0.188 0.000 2.382 218 S HA -0.180 4.289 4.470 -0.001 0.000 0.228 218 S C 2.268 176.621 174.600 -0.412 0.000 1.027 218 S CA 0.902 58.950 58.200 -0.253 0.000 0.991 218 S CB -0.695 62.459 63.200 -0.076 0.000 0.823 218 S HN 0.615 nan 8.310 nan 0.000 0.469 219 A N 1.624 124.107 122.820 -0.562 0.000 1.865 219 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 219 A C 2.030 179.133 177.584 -0.802 0.000 1.191 219 A CA 2.026 53.437 52.037 -1.044 0.000 0.623 219 A CB -0.783 17.605 19.000 -1.019 0.000 0.826 219 A HN 0.486 nan 8.150 nan 0.000 0.444 220 E N 0.097 119.836 120.200 -0.769 0.000 2.085 220 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 220 E C 2.096 178.432 176.600 -0.440 0.000 0.994 220 E CA 2.024 58.056 56.400 -0.614 0.000 0.801 220 E CB -0.404 28.849 29.700 -0.746 0.000 0.743 220 E HN 0.709 nan 8.360 nan 0.000 0.453 221 Q N -1.081 118.383 119.800 -0.561 0.000 2.124 221 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 221 Q C 2.048 177.914 176.000 -0.224 0.000 0.977 221 Q CA 1.411 56.974 55.803 -0.401 0.000 0.850 221 Q CB -0.289 28.181 28.738 -0.447 0.000 0.901 221 Q HN 0.402 nan 8.270 nan 0.000 0.429 222 F N 0.469 120.216 119.950 -0.338 0.000 2.102 222 F HA -0.297 4.230 4.527 -0.001 0.000 0.298 222 F C 2.222 177.934 175.800 -0.148 0.000 1.105 222 F CA 1.347 59.222 58.000 -0.208 0.000 1.239 222 F CB -0.324 38.556 39.000 -0.199 0.000 0.991 222 F HN 0.081 nan 8.300 nan 0.000 0.474 223 c N -0.356 118.269 118.600 0.042 0.000 2.413 223 c HA -0.173 4.397 4.570 -0.001 0.000 0.276 223 c C 2.826 176.837 174.090 -0.132 0.000 1.236 223 c CA 1.111 57.466 56.329 0.043 0.000 1.735 223 c CB -1.278 41.272 42.510 0.067 0.000 2.031 223 c HN 0.428 nan 8.230 nan 0.000 0.474 224 V N 1.955 121.749 119.914 -0.200 0.000 2.407 224 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 224 V C 2.619 178.582 176.094 -0.218 0.000 1.055 224 V CA 2.456 64.612 62.300 -0.241 0.000 1.049 224 V CB -0.851 30.856 31.823 -0.193 0.000 0.662 224 V HN 0.794 nan 8.190 nan 0.000 0.455 225 S N 0.241 115.793 115.700 -0.247 0.000 2.474 225 S HA -0.113 4.357 4.470 -0.001 0.000 0.235 225 S C 1.557 175.992 174.600 -0.275 0.000 0.997 225 S CA 0.665 58.709 58.200 -0.259 0.000 0.949 225 S CB -0.209 62.806 63.200 -0.309 0.000 0.766 225 S HN 0.526 nan 8.310 nan 0.000 0.517 226 R N 1.445 121.775 120.500 -0.282 0.000 2.609 226 R HA 0.303 4.643 4.340 -0.001 0.000 0.326 226 R C 0.046 176.256 176.300 -0.150 0.000 1.090 226 R CA 0.066 56.050 56.100 -0.193 0.000 1.072 226 R CB -1.389 28.855 30.300 -0.094 0.000 1.330 226 R HN 0.481 nan 8.270 nan 0.000 0.572 227 N N 0.945 119.541 118.700 -0.173 0.000 2.740 227 N HA -0.196 4.543 4.740 -0.001 0.000 0.248 227 N C -0.969 174.443 175.510 -0.164 0.000 1.062 227 N CA 0.956 53.902 53.050 -0.174 0.000 0.704 227 N CB -0.744 37.642 38.487 -0.169 0.000 0.968 227 N HN 0.528 nan 8.380 nan 0.000 0.547 228 S N -2.001 113.597 115.700 -0.169 0.000 2.819 228 S HA 0.728 5.197 4.470 -0.001 0.000 0.299 228 S C -0.952 173.484 174.600 -0.272 0.000 1.192 228 S CA -0.925 57.222 58.200 -0.089 0.000 0.847 228 S CB 2.518 65.839 63.200 0.201 0.000 1.224 228 S HN 0.214 nan 8.310 nan 0.000 0.537 229 H N -0.695 118.427 119.070 0.086 0.000 3.016 229 H HA 0.462 5.018 4.556 -0.001 0.000 0.362 229 H C -0.849 174.521 175.328 0.069 0.000 1.233 229 H CA -0.690 55.388 56.048 0.050 0.000 1.124 229 H CB 1.330 31.131 29.762 0.064 0.000 1.850 229 H HN 0.561 nan 8.280 nan 0.000 0.549 230 L N 1.355 122.671 121.223 0.155 0.000 2.543 230 L HA -0.042 4.298 4.340 -0.001 0.000 0.285 230 L C 1.241 178.229 176.870 0.196 0.000 1.236 230 L CA 0.635 55.550 54.840 0.124 0.000 0.871 230 L CB 0.237 42.266 42.059 -0.049 0.000 1.121 230 L HN 0.508 nan 8.230 nan 0.000 0.501 231 T N 2.325 116.987 114.554 0.179 0.000 2.930 231 T HA 0.162 4.512 4.350 -0.001 0.000 0.306 231 T C 0.410 175.130 174.700 0.034 0.000 1.045 231 T CA -0.680 61.498 62.100 0.129 0.000 1.134 231 T CB 0.389 69.368 68.868 0.185 0.000 0.961 231 T HN 0.746 nan 8.240 nan 0.000 0.545 232 S N 3.123 118.705 115.700 -0.197 0.000 2.645 232 S HA 0.652 5.122 4.470 -0.001 0.000 0.266 232 S C -0.530 173.625 174.600 -0.743 0.000 1.258 232 S CA -0.856 56.795 58.200 -0.915 0.000 0.990 232 S CB 1.256 63.911 63.200 -0.907 0.000 0.967 232 S HN 0.571 nan 8.310 nan 0.000 0.556 233 V N 1.471 120.724 119.914 -1.101 0.000 2.482 233 V HA 0.488 4.608 4.120 -0.001 0.000 0.295 233 V C 0.603 176.640 176.094 -0.095 0.000 1.026 233 V CA -0.206 61.931 62.300 -0.273 0.000 0.856 233 V CB 1.176 33.089 31.823 0.150 0.000 1.001 233 V HN 1.189 nan 8.190 nan 0.000 0.424 234 T N -1.032 113.508 114.554 -0.022 0.000 3.043 234 T HA 0.349 4.699 4.350 -0.001 0.000 0.272 234 T C 0.391 175.184 174.700 0.154 0.000 0.990 234 T CA 0.394 62.533 62.100 0.065 0.000 0.897 234 T CB 0.304 69.167 68.868 -0.010 0.000 1.111 234 T HN 0.886 nan 8.240 nan 0.000 0.529 235 S N -0.539 115.258 115.700 0.162 0.000 2.588 235 S HA 0.445 4.915 4.470 -0.001 0.000 0.269 235 S C 0.478 175.200 174.600 0.203 0.000 1.157 235 S CA -0.560 57.764 58.200 0.207 0.000 0.824 235 S CB 1.810 65.095 63.200 0.142 0.000 1.126 235 S HN 0.101 nan 8.310 nan 0.000 0.464 236 E N 1.113 121.489 120.200 0.293 0.000 2.077 236 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 236 E C 1.879 178.538 176.600 0.099 0.000 0.989 236 E CA 1.923 58.474 56.400 0.250 0.000 0.800 236 E CB -0.259 29.588 29.700 0.244 0.000 0.746 236 E HN 0.754 nan 8.360 nan 0.000 0.452 237 S N 0.069 115.844 115.700 0.124 0.000 2.383 237 S HA -0.216 4.254 4.470 -0.001 0.000 0.227 237 S C 2.025 176.678 174.600 0.088 0.000 1.026 237 S CA 1.337 59.623 58.200 0.144 0.000 0.981 237 S CB -0.214 63.131 63.200 0.243 0.000 0.818 237 S HN 0.399 nan 8.310 nan 0.000 0.472 238 E N 0.909 121.183 120.200 0.124 0.000 2.072 238 E HA -0.215 4.135 4.350 -0.001 0.000 0.190 238 E C 2.291 178.814 176.600 -0.128 0.000 0.982 238 E CA 1.105 57.518 56.400 0.022 0.000 0.803 238 E CB -0.248 29.551 29.700 0.165 0.000 0.755 238 E HN 0.628 nan 8.360 nan 0.000 0.453 239 Q N 1.202 120.894 119.800 -0.179 0.000 2.061 239 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 239 Q C 1.894 177.809 176.000 -0.140 0.000 0.984 239 Q CA 2.248 57.907 55.803 -0.239 0.000 0.846 239 Q CB -0.148 28.205 28.738 -0.640 0.000 0.902 239 Q HN 0.360 nan 8.270 nan 0.000 0.421 240 E N -1.144 118.953 120.200 -0.171 0.000 2.051 240 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 240 E C 1.710 177.964 176.600 -0.577 0.000 0.991 240 E CA 1.134 57.301 56.400 -0.387 0.000 0.799 240 E CB -0.350 29.228 29.700 -0.205 0.000 0.748 240 E HN 0.492 nan 8.360 nan 0.000 0.449 241 F N 1.283 120.848 119.950 -0.643 0.000 2.095 241 F HA -0.208 4.320 4.527 0.002 0.000 0.298 241 F C 1.779 177.226 175.800 -0.587 0.000 1.104 241 F CA 1.486 59.010 58.000 -0.793 0.000 1.232 241 F CB -0.257 37.835 39.000 -1.513 0.000 0.987 241 F HN 0.007 nan 8.300 nan 0.000 0.475 242 L N -0.514 120.362 121.223 -0.578 0.000 2.005 242 L HA -0.232 4.107 4.340 -0.001 0.000 0.207 242 L C 2.652 179.350 176.870 -0.285 0.000 1.072 242 L CA 1.861 56.449 54.840 -0.419 0.000 0.744 242 L CB -1.325 40.644 42.059 -0.150 0.000 0.895 242 L HN 0.435 nan 8.230 nan 0.000 0.433 243 Y N 0.132 120.299 120.300 -0.221 0.000 2.314 243 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 243 Y C 2.258 178.043 175.900 -0.191 0.000 1.129 243 Y CA 0.626 58.638 58.100 -0.146 0.000 1.201 243 Y CB -0.723 37.681 38.460 -0.093 0.000 0.999 243 Y HN -0.053 nan 8.280 nan 0.000 0.541 244 K N 0.150 120.129 120.400 -0.701 0.000 2.057 244 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 244 K C 1.960 178.298 176.600 -0.437 0.000 1.050 244 K CA 1.900 57.873 56.287 -0.524 0.000 0.935 244 K CB -0.372 31.760 32.500 -0.613 0.000 0.715 244 K HN 0.361 nan 8.250 nan 0.000 0.439 245 T N 1.184 115.346 114.554 -0.653 0.000 2.867 245 T HA -0.082 4.267 4.350 -0.001 0.000 0.268 245 T C 1.966 176.246 174.700 -0.699 0.000 1.057 245 T CA 1.141 62.736 62.100 -0.841 0.000 1.136 245 T CB -0.161 67.840 68.868 -1.445 0.000 0.874 245 T HN 0.288 nan 8.240 nan 0.000 0.466 246 A N 0.972 123.556 122.820 -0.393 0.000 2.070 246 A HA 0.316 4.636 4.320 -0.001 0.000 0.220 246 A C 2.112 179.715 177.584 0.032 0.000 1.159 246 A CA 1.240 53.209 52.037 -0.112 0.000 0.656 246 A CB -1.275 17.775 19.000 0.084 0.000 0.800 246 A HN 0.796 nan 8.150 nan 0.000 0.453 247 G N -2.021 106.741 108.800 -0.063 0.000 2.341 247 G HA2 0.112 4.072 3.960 -0.001 0.000 0.292 247 G HA3 0.112 4.072 3.960 -0.001 0.000 0.292 247 G C 1.480 176.395 174.900 0.024 0.000 1.021 247 G CA 1.027 46.106 45.100 -0.035 0.000 0.905 247 G HN 2.121 nan 8.290 nan 0.000 0.508 248 G N -2.225 106.612 108.800 0.061 0.000 2.176 248 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 248 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 248 G C 0.436 175.359 174.900 0.037 0.000 0.979 248 G CA 0.555 45.680 45.100 0.042 0.000 0.641 248 G HN 1.283 nan 8.290 nan 0.000 0.530 249 L N 0.541 121.814 121.223 0.083 0.000 2.399 249 L HA 0.623 4.963 4.340 -0.001 0.000 0.265 249 L C 0.982 177.844 176.870 -0.014 0.000 1.089 249 L CA -1.159 53.681 54.840 -0.001 0.000 0.802 249 L CB 1.228 43.245 42.059 -0.069 0.000 1.180 249 L HN 0.013 nan 8.230 nan 0.000 0.454 250 I N 1.325 121.779 120.570 -0.193 0.000 2.371 250 I HA 0.206 4.375 4.170 -0.001 0.000 0.290 250 I C -1.018 174.841 176.117 -0.431 0.000 1.028 250 I CA -0.060 61.061 61.300 -0.297 0.000 1.345 250 I CB 0.416 38.110 38.000 -0.510 0.000 1.407 250 I HN 0.354 nan 8.210 nan 0.000 0.501 251 Y N 3.832 123.999 120.300 -0.221 0.000 2.406 251 Y HA 0.287 4.837 4.550 0.000 0.000 0.340 251 Y C -0.490 175.390 175.900 -0.033 0.000 0.975 251 Y CA -0.741 57.306 58.100 -0.089 0.000 1.056 251 Y CB 1.370 39.819 38.460 -0.018 0.000 1.210 251 Y HN 0.497 nan 8.280 nan 0.000 0.448 252 W N 5.855 127.317 121.300 0.270 0.000 2.257 252 W HA 0.327 4.986 4.660 -0.001 0.000 0.337 252 W C 0.320 176.982 176.519 0.238 0.000 1.321 252 W CA -0.223 57.295 57.345 0.289 0.000 1.267 252 W CB 0.368 30.026 29.460 0.330 0.000 1.187 252 W HN 0.372 nan 8.180 nan 0.000 0.565 253 I N -0.313 120.588 120.570 0.551 0.000 3.436 253 I HA 0.748 4.918 4.170 -0.001 0.000 0.300 253 I C 1.145 177.575 176.117 0.523 0.000 1.131 253 I CA -1.241 60.288 61.300 0.381 0.000 1.001 253 I CB 1.209 39.339 38.000 0.217 0.000 1.305 253 I HN 0.481 nan 8.210 nan 0.000 0.494 254 G N 1.742 110.856 108.800 0.523 0.000 3.155 254 G HA2 0.230 4.189 3.960 -0.001 0.000 0.213 254 G HA3 0.230 4.189 3.960 -0.001 0.000 0.213 254 G C 0.364 175.712 174.900 0.746 0.000 1.196 254 G CA -0.210 45.283 45.100 0.655 0.000 0.846 254 G HN 0.372 nan 8.290 nan 0.000 0.516 255 L N 1.062 122.568 121.223 0.471 0.000 2.360 255 L HA 0.461 4.800 4.340 -0.001 0.000 0.276 255 L C 0.465 177.436 176.870 0.169 0.000 1.121 255 L CA 0.104 54.960 54.840 0.027 0.000 0.845 255 L CB 1.421 43.281 42.059 -0.333 0.000 1.143 255 L HN 0.063 nan 8.230 nan 0.000 0.452 256 T N 2.970 117.567 114.554 0.072 0.000 2.802 256 T HA 0.317 4.666 4.350 -0.001 0.000 0.311 256 T C -0.971 173.486 174.700 -0.405 0.000 1.405 256 T CA -0.845 61.102 62.100 -0.254 0.000 1.016 256 T CB 1.353 69.819 68.868 -0.671 0.000 1.352 256 T HN 0.439 nan 8.240 nan 0.000 0.498 257 K N 1.280 121.276 120.400 -0.673 0.000 2.185 257 K HA 0.744 5.063 4.320 -0.001 0.000 0.271 257 K C -0.545 175.792 176.600 -0.439 0.000 1.013 257 K CA -0.603 55.245 56.287 -0.733 0.000 0.943 257 K CB 1.318 33.298 32.500 -0.866 0.000 0.998 257 K HN 0.651 nan 8.250 nan 0.000 0.468 258 A N 1.238 123.838 122.820 -0.366 0.000 2.498 258 A HA 0.798 5.118 4.320 -0.001 0.000 0.298 258 A C -0.407 177.051 177.584 -0.208 0.000 1.075 258 A CA -0.159 51.739 52.037 -0.232 0.000 0.714 258 A CB 1.582 20.496 19.000 -0.143 0.000 1.299 258 A HN 0.800 nan 8.150 nan 0.000 0.407 259 G N 0.168 108.873 108.800 -0.159 0.000 2.755 259 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.686 259 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.686 259 G C 0.532 175.338 174.900 -0.157 0.000 1.427 259 G CA 0.062 45.083 45.100 -0.131 0.000 0.873 259 G HN 1.162 nan 8.290 nan 0.000 0.580 260 M N 0.374 119.901 119.600 -0.122 0.000 2.202 260 M HA -0.058 4.422 4.480 -0.001 0.000 0.262 260 M C 2.030 178.248 176.300 -0.137 0.000 1.063 260 M CA 1.918 57.144 55.300 -0.123 0.000 1.097 260 M CB -0.310 32.237 32.600 -0.088 0.000 1.382 260 M HN 0.570 nan 8.290 nan 0.000 0.413 261 E N 0.347 120.473 120.200 -0.124 0.000 2.511 261 E HA 0.055 4.404 4.350 -0.001 0.000 0.196 261 E C 1.249 177.749 176.600 -0.166 0.000 1.066 261 E CA 0.716 57.047 56.400 -0.115 0.000 0.871 261 E CB -0.399 29.255 29.700 -0.076 0.000 0.863 261 E HN 0.658 nan 8.360 nan 0.000 0.520 262 G N 2.522 111.178 108.800 -0.241 0.000 2.246 262 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.273 262 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.273 262 G C -0.429 174.208 174.900 -0.438 0.000 1.055 262 G CA 0.196 45.074 45.100 -0.370 0.000 0.851 262 G HN 0.151 nan 8.290 nan 0.000 0.500 263 D N -0.632 119.573 120.400 -0.325 0.000 2.382 263 D HA 0.306 4.946 4.640 -0.001 0.000 0.245 263 D C 0.928 176.939 176.300 -0.482 0.000 1.120 263 D CA 0.061 53.897 54.000 -0.272 0.000 0.890 263 D CB 0.500 41.230 40.800 -0.116 0.000 1.201 263 D HN 0.337 nan 8.370 nan 0.000 0.433 264 W N 1.053 122.088 121.300 -0.442 0.000 2.150 264 W HA 0.253 4.913 4.660 -0.001 0.000 0.341 264 W C 0.969 176.943 176.519 -0.910 0.000 1.276 264 W CA -0.052 56.826 57.345 -0.778 0.000 1.238 264 W CB 0.578 29.386 29.460 -1.086 0.000 1.128 264 W HN 0.253 nan 8.180 nan 0.000 0.581 265 S N 0.575 115.983 115.700 -0.487 0.000 2.615 265 S HA 0.592 5.061 4.470 -0.001 0.000 0.269 265 S C -1.775 172.704 174.600 -0.202 0.000 1.161 265 S CA -1.322 56.736 58.200 -0.236 0.000 0.817 265 S CB 0.883 64.032 63.200 -0.083 0.000 1.131 265 S HN 0.458 nan 8.310 nan 0.000 0.467 266 W N 0.822 122.259 121.300 0.229 0.000 2.478 266 W HA 0.588 5.248 4.660 0.001 0.000 0.318 266 W C 1.286 177.890 176.519 0.141 0.000 1.062 266 W CA -0.852 56.620 57.345 0.210 0.000 1.210 266 W CB 1.886 31.475 29.460 0.214 0.000 1.325 266 W HN 0.616 nan 8.180 nan 0.000 0.496 267 V N 2.981 123.161 119.914 0.442 0.000 2.759 267 V HA -0.245 3.874 4.120 -0.001 0.000 0.256 267 V C 1.603 177.666 176.094 -0.051 0.000 1.080 267 V CA 2.525 64.981 62.300 0.259 0.000 1.101 267 V CB -0.386 31.677 31.823 0.400 0.000 0.698 267 V HN 0.712 nan 8.190 nan 0.000 0.477 268 D N -1.828 118.533 120.400 -0.064 0.000 2.349 268 D HA -0.036 4.603 4.640 -0.001 0.000 0.224 268 D C 0.745 177.004 176.300 -0.067 0.000 1.029 268 D CA 0.712 54.524 54.000 -0.313 0.000 0.879 268 D CB -0.224 40.514 40.800 -0.103 0.000 0.906 268 D HN 0.502 nan 8.370 nan 0.000 0.528 269 D N -1.174 119.272 120.400 0.076 0.000 3.006 269 D HA -0.143 4.497 4.640 -0.001 0.000 0.205 269 D C -0.597 175.807 176.300 0.174 0.000 1.075 269 D CA 1.000 55.075 54.000 0.125 0.000 1.000 269 D CB -2.164 38.676 40.800 0.067 0.000 1.097 269 D HN 0.276 nan 8.370 nan 0.000 0.426 270 T N 2.446 117.118 114.554 0.198 0.000 2.831 270 T HA 0.219 4.569 4.350 -0.001 0.000 0.291 270 T C -2.222 172.714 174.700 0.395 0.000 0.981 270 T CA -0.413 61.812 62.100 0.207 0.000 1.174 270 T CB 0.901 69.790 68.868 0.035 0.000 0.929 270 T HN -0.035 nan 8.240 nan 0.000 0.532 271 P HA 0.089 nan 4.420 nan 0.000 0.264 271 P C -0.532 177.059 177.300 0.485 0.000 1.193 271 P CA -0.284 63.014 63.100 0.330 0.000 0.763 271 P CB 0.215 32.043 31.700 0.214 0.000 0.810 272 F N 3.817 123.971 119.950 0.340 0.000 2.438 272 F HA 0.266 4.793 4.527 -0.000 0.000 0.356 272 F C 0.595 176.566 175.800 0.286 0.000 1.099 272 F CA -0.361 57.840 58.000 0.335 0.000 1.185 272 F CB 0.370 39.424 39.000 0.090 0.000 1.115 272 F HN 0.165 nan 8.300 nan 0.000 0.526 273 N N 6.330 124.908 118.700 -0.203 0.000 2.589 273 N HA 0.074 4.813 4.740 -0.001 0.000 0.232 273 N C 0.810 176.210 175.510 -0.183 0.000 1.015 273 N CA -0.099 52.905 53.050 -0.076 0.000 0.931 273 N CB 0.966 39.452 38.487 -0.001 0.000 1.150 273 N HN 0.861 nan 8.380 nan 0.000 0.512 274 K N 2.409 122.863 120.400 0.091 0.000 2.103 274 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 274 K C 1.056 177.732 176.600 0.127 0.000 1.048 274 K CA 1.219 57.654 56.287 0.247 0.000 0.930 274 K CB 0.291 32.994 32.500 0.339 0.000 0.716 274 K HN 0.306 nan 8.250 nan 0.000 0.444 275 V N 1.052 121.005 119.914 0.065 0.000 2.323 275 V HA -0.174 3.945 4.120 -0.001 0.000 0.244 275 V C 2.295 178.368 176.094 -0.036 0.000 1.041 275 V CA 1.462 63.778 62.300 0.026 0.000 1.025 275 V CB -0.297 31.541 31.823 0.025 0.000 0.656 275 V HN 0.378 nan 8.190 nan 0.000 0.451 276 Q N 0.308 120.076 119.800 -0.053 0.000 2.369 276 Q HA -0.051 4.288 4.340 -0.001 0.000 0.206 276 Q C 2.365 178.215 176.000 -0.250 0.000 0.963 276 Q CA 1.509 57.246 55.803 -0.111 0.000 0.894 276 Q CB -0.158 28.561 28.738 -0.032 0.000 0.965 276 Q HN 0.801 nan 8.270 nan 0.000 0.475 277 S N -1.108 114.491 115.700 -0.169 0.000 2.535 277 S HA 0.236 4.706 4.470 -0.001 0.000 0.214 277 S C 1.952 176.437 174.600 -0.192 0.000 0.980 277 S CA 0.372 58.473 58.200 -0.165 0.000 0.907 277 S CB 0.222 63.466 63.200 0.074 0.000 0.790 277 S HN 0.251 nan 8.310 nan 0.000 0.510 278 A N 3.657 126.438 122.820 -0.066 0.000 1.948 278 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 278 A C 2.290 179.844 177.584 -0.051 0.000 1.177 278 A CA 1.651 53.732 52.037 0.073 0.000 0.636 278 A CB -0.792 18.223 19.000 0.026 0.000 0.815 278 A HN 0.789 nan 8.150 nan 0.000 0.449 279 R N -2.132 118.159 120.500 -0.348 0.000 2.323 279 R HA 0.104 4.443 4.340 -0.001 0.000 0.198 279 R C 0.524 176.603 176.300 -0.369 0.000 0.988 279 R CA 0.778 56.667 56.100 -0.353 0.000 1.041 279 R CB -0.307 29.747 30.300 -0.411 0.000 0.926 279 R HN 0.374 nan 8.270 nan 0.000 0.476 280 F N -0.512 119.147 119.950 -0.485 0.000 2.731 280 F HA 0.312 4.838 4.527 -0.001 0.000 0.298 280 F C 0.213 175.385 175.800 -1.048 0.000 1.106 280 F CA -1.536 55.859 58.000 -1.007 0.000 1.329 280 F CB -0.224 37.654 39.000 -1.871 0.000 1.100 280 F HN -0.054 nan 8.300 nan 0.000 0.592 281 W N 1.026 122.132 121.300 -0.323 0.000 2.251 281 W HA 0.421 5.081 4.660 0.000 0.000 0.329 281 W C 0.302 176.778 176.519 -0.071 0.000 1.234 281 W CA -0.714 56.584 57.345 -0.078 0.000 1.228 281 W CB 0.259 29.730 29.460 0.018 0.000 1.135 281 W HN -0.287 nan 8.180 nan 0.000 0.576 282 I N 4.950 125.669 120.570 0.248 0.000 2.775 282 I HA -0.055 4.115 4.170 -0.001 0.000 0.290 282 I C -1.661 174.531 176.117 0.125 0.000 1.203 282 I CA -1.409 59.970 61.300 0.132 0.000 1.433 282 I CB 0.044 38.114 38.000 0.116 0.000 1.354 282 I HN 0.001 nan 8.210 nan 0.000 0.579 283 P HA -0.030 nan 4.420 nan 0.000 0.260 283 P C 0.739 178.057 177.300 0.030 0.000 1.172 283 P CA 0.972 64.094 63.100 0.037 0.000 0.760 283 P CB 0.439 32.148 31.700 0.015 0.000 0.773 284 G N 1.760 110.565 108.800 0.010 0.000 2.234 284 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.235 284 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.235 284 G C 0.031 174.914 174.900 -0.029 0.000 0.997 284 G CA -0.338 44.758 45.100 -0.007 0.000 0.623 284 G HN 0.516 nan 8.290 nan 0.000 0.514 285 E N 1.499 121.690 120.200 -0.015 0.000 2.227 285 E HA 0.515 4.864 4.350 -0.001 0.000 0.268 285 E C -2.536 173.785 176.600 -0.465 0.000 0.990 285 E CA -1.972 54.375 56.400 -0.090 0.000 0.856 285 E CB 1.701 31.501 29.700 0.166 0.000 1.159 285 E HN 0.238 nan 8.360 nan 0.000 0.401 286 P HA 0.093 nan 4.420 nan 0.000 0.276 286 P C 0.019 177.191 177.300 -0.214 0.000 1.230 286 P CA -0.136 62.601 63.100 -0.605 0.000 0.776 286 P CB 0.601 31.796 31.700 -0.842 0.000 0.888 287 N N 1.463 120.130 118.700 -0.056 0.000 2.181 287 N HA -0.053 4.686 4.740 -0.001 0.000 0.207 287 N C 0.181 175.709 175.510 0.029 0.000 1.182 287 N CA -0.271 52.770 53.050 -0.014 0.000 0.893 287 N CB -0.884 37.602 38.487 -0.002 0.000 1.032 287 N HN 0.244 nan 8.380 nan 0.000 0.513 288 N N 0.629 119.374 118.700 0.074 0.000 2.642 288 N HA -0.202 4.537 4.740 -0.001 0.000 0.269 288 N C -0.763 174.776 175.510 0.048 0.000 1.073 288 N CA 0.718 53.820 53.050 0.087 0.000 0.748 288 N CB -1.310 37.232 38.487 0.093 0.000 0.894 288 N HN 0.619 nan 8.380 nan 0.000 0.548 289 A N 1.249 124.096 122.820 0.044 0.000 2.440 289 A HA 0.567 4.887 4.320 -0.001 0.000 0.251 289 A C 1.721 179.313 177.584 0.013 0.000 1.089 289 A CA 0.477 52.533 52.037 0.031 0.000 0.779 289 A CB -0.013 19.011 19.000 0.041 0.000 1.022 289 A HN 1.711 nan 8.150 nan 0.000 0.492 290 G N 1.955 110.763 108.800 0.013 0.000 2.212 290 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.267 290 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.267 290 G C 0.510 175.412 174.900 0.003 0.000 1.002 290 G CA 0.872 45.976 45.100 0.007 0.000 0.729 290 G HN 1.877 nan 8.290 nan 0.000 0.517 291 N N -0.475 118.233 118.700 0.013 0.000 2.714 291 N HA -0.221 4.519 4.740 -0.001 0.000 0.252 291 N C 0.244 175.763 175.510 0.015 0.000 1.014 291 N CA 1.516 54.589 53.050 0.039 0.000 0.735 291 N CB -1.217 37.295 38.487 0.042 0.000 0.924 291 N HN 0.948 nan 8.380 nan 0.000 0.540 292 N N -0.136 118.482 118.700 -0.137 0.000 2.453 292 N HA 0.036 4.776 4.740 -0.001 0.000 0.267 292 N C -1.446 173.728 175.510 -0.560 0.000 1.482 292 N CA -0.124 52.697 53.050 -0.381 0.000 0.841 292 N CB 0.395 38.798 38.487 -0.138 0.000 1.408 292 N HN 0.255 nan 8.380 nan 0.000 0.490 293 E N 0.925 120.813 120.200 -0.519 0.000 2.256 293 E HA 0.191 4.541 4.350 -0.001 0.000 0.243 293 E C -0.677 175.905 176.600 -0.029 0.000 0.925 293 E CA -0.508 55.791 56.400 -0.169 0.000 0.748 293 E CB 0.623 30.377 29.700 0.089 0.000 1.206 293 E HN 0.322 nan 8.360 nan 0.000 0.428 294 H N -0.075 119.013 119.070 0.031 0.000 2.674 294 H HA 0.255 4.811 4.556 -0.001 0.000 0.274 294 H C -0.049 175.137 175.328 -0.237 0.000 1.121 294 H CA -0.457 55.463 56.048 -0.213 0.000 1.132 294 H CB 0.259 29.845 29.762 -0.293 0.000 1.606 294 H HN 0.290 nan 8.280 nan 0.000 0.558 295 c N -0.016 118.659 118.600 0.124 0.000 2.889 295 c HA 0.833 5.402 4.570 -0.001 0.000 0.307 295 c C 0.946 175.313 174.090 0.463 0.000 1.251 295 c CA -0.798 55.509 56.329 -0.036 0.000 1.593 295 c CB 1.933 44.006 42.510 -0.729 0.000 2.104 295 c HN 0.586 nan 8.230 nan 0.000 0.476 296 G N 1.480 110.529 108.800 0.414 0.000 2.524 296 G HA2 0.706 4.666 3.960 -0.001 0.000 0.310 296 G HA3 0.706 4.666 3.960 -0.001 0.000 0.310 296 G C -1.339 173.835 174.900 0.457 0.000 1.279 296 G CA -0.382 44.901 45.100 0.306 0.000 0.974 296 G HN 0.897 nan 8.290 nan 0.000 0.484 297 N N -0.450 118.376 118.700 0.209 0.000 2.469 297 N HA 0.530 5.270 4.740 -0.001 0.000 0.286 297 N C -1.025 174.493 175.510 0.015 0.000 1.275 297 N CA -1.039 52.058 53.050 0.078 0.000 0.790 297 N CB 1.508 39.781 38.487 -0.356 0.000 1.446 297 N HN 0.356 nan 8.380 nan 0.000 0.501 298 I N 0.661 121.267 120.570 0.060 0.000 2.337 298 I HA 0.170 4.340 4.170 -0.001 0.000 0.291 298 I C 1.248 177.384 176.117 0.032 0.000 1.046 298 I CA -0.132 61.253 61.300 0.142 0.000 1.324 298 I CB 1.020 39.132 38.000 0.186 0.000 1.409 298 I HN 0.776 nan 8.210 nan 0.000 0.494 299 K N 5.587 126.002 120.400 0.024 0.000 2.353 299 K HA 0.356 4.675 4.320 -0.001 0.000 0.206 299 K C 0.530 177.116 176.600 -0.024 0.000 1.191 299 K CA 0.045 56.300 56.287 -0.052 0.000 0.897 299 K CB 0.517 32.977 32.500 -0.068 0.000 1.283 299 K HN 0.603 nan 8.250 nan 0.000 0.477 300 A N 2.954 125.760 122.820 -0.023 0.000 2.309 300 A HA 0.415 4.734 4.320 -0.001 0.000 0.298 300 A C -2.475 175.022 177.584 -0.145 0.000 1.165 300 A CA -1.659 50.336 52.037 -0.070 0.000 0.821 300 A CB 0.457 19.410 19.000 -0.078 0.000 1.102 300 A HN 0.226 nan 8.150 nan 0.000 0.500 301 P HA 0.174 nan 4.420 nan 0.000 0.244 301 P C -0.501 176.406 177.300 -0.655 0.000 1.769 301 P CA 0.474 63.437 63.100 -0.230 0.000 1.102 301 P CB 0.141 31.846 31.700 0.007 0.000 1.937 302 S N 1.776 116.784 115.700 -1.154 0.000 2.567 302 S HA 0.258 4.727 4.470 -0.001 0.000 0.270 302 S C 0.837 174.893 174.600 -0.907 0.000 1.152 302 S CA -0.705 56.928 58.200 -0.946 0.000 0.835 302 S CB 0.676 63.647 63.200 -0.382 0.000 1.115 302 S HN 0.101 nan 8.310 nan 0.000 0.459 303 L N 1.479 122.461 121.223 -0.402 0.000 2.129 303 L HA -0.071 4.268 4.340 -0.001 0.000 0.212 303 L C 0.894 177.709 176.870 -0.091 0.000 1.087 303 L CA 1.288 56.091 54.840 -0.062 0.000 0.757 303 L CB -0.216 41.904 42.059 0.102 0.000 0.896 303 L HN 0.676 nan 8.230 nan 0.000 0.434 304 Q N -0.783 118.929 119.800 -0.146 0.000 2.566 304 Q HA 0.277 4.617 4.340 -0.001 0.000 0.221 304 Q C 0.557 176.470 176.000 -0.145 0.000 1.195 304 Q CA 0.055 55.784 55.803 -0.124 0.000 0.967 304 Q CB 1.101 29.799 28.738 -0.067 0.000 1.337 304 Q HN 0.262 nan 8.270 nan 0.000 0.553 305 A N 2.106 124.816 122.820 -0.183 0.000 2.074 305 A HA 0.131 4.451 4.320 -0.001 0.000 0.200 305 A C -0.306 177.352 177.584 0.124 0.000 1.335 305 A CA -0.213 51.779 52.037 -0.074 0.000 0.922 305 A CB 0.484 19.456 19.000 -0.047 0.000 0.972 305 A HN 0.531 nan 8.150 nan 0.000 0.475 306 W N 0.858 122.126 121.300 -0.053 0.000 2.261 306 W HA 0.585 5.244 4.660 -0.002 0.000 0.323 306 W C 0.041 176.627 176.519 0.111 0.000 1.243 306 W CA -1.014 56.268 57.345 -0.105 0.000 1.210 306 W CB -0.100 29.030 29.460 -0.549 0.000 1.149 306 W HN 0.301 nan 8.180 nan 0.000 0.562 307 N N 1.947 120.841 118.700 0.323 0.000 2.238 307 N HA 0.185 4.925 4.740 -0.001 0.000 0.302 307 N C -1.418 174.289 175.510 0.328 0.000 1.072 307 N CA -0.544 52.697 53.050 0.317 0.000 0.792 307 N CB 1.314 39.886 38.487 0.141 0.000 1.425 307 N HN 0.318 nan 8.380 nan 0.000 0.478 308 D N 1.503 122.117 120.400 0.357 0.000 2.264 308 D HA 0.563 5.202 4.640 -0.001 0.000 0.250 308 D C -0.851 175.628 176.300 0.297 0.000 1.113 308 D CA -0.526 53.684 54.000 0.351 0.000 0.871 308 D CB 1.341 42.386 40.800 0.408 0.000 1.167 308 D HN 0.540 nan 8.370 nan 0.000 0.447 309 A N 2.771 125.817 122.820 0.377 0.000 2.527 309 A HA 0.688 5.008 4.320 -0.001 0.000 0.293 309 A C -2.909 174.921 177.584 0.408 0.000 1.117 309 A CA -1.777 50.478 52.037 0.362 0.000 0.723 309 A CB 1.379 20.599 19.000 0.366 0.000 1.313 309 A HN 0.412 nan 8.150 nan 0.000 0.411 310 P HA 0.189 nan 4.420 nan 0.000 0.267 310 P C 0.557 178.069 177.300 0.354 0.000 1.205 310 P CA -0.170 63.050 63.100 0.200 0.000 0.765 310 P CB 0.340 32.121 31.700 0.134 0.000 0.828 311 c N 1.616 120.302 118.600 0.144 0.000 2.409 311 c HA -0.107 4.463 4.570 -0.001 0.000 0.284 311 c C 1.704 175.902 174.090 0.180 0.000 1.354 311 c CA 1.006 57.362 56.329 0.045 0.000 1.787 311 c CB -1.274 41.173 42.510 -0.104 0.000 1.900 311 c HN 0.604 nan 8.230 nan 0.000 0.520 312 D N 0.219 120.734 120.400 0.191 0.000 2.339 312 D HA 0.042 4.681 4.640 -0.001 0.000 0.217 312 D C 0.790 177.211 176.300 0.202 0.000 1.050 312 D CA 0.421 54.524 54.000 0.171 0.000 0.856 312 D CB -0.040 40.819 40.800 0.099 0.000 0.922 312 D HN 0.534 nan 8.370 nan 0.000 0.518 313 K N 1.290 121.870 120.400 0.301 0.000 2.295 313 K HA 0.117 4.436 4.320 -0.001 0.000 0.270 313 K C 0.026 176.712 176.600 0.143 0.000 1.011 313 K CA -0.105 56.255 56.287 0.121 0.000 0.953 313 K CB 0.662 33.187 32.500 0.041 0.000 0.956 313 K HN -0.077 nan 8.250 nan 0.000 0.477 314 T N 0.681 115.125 114.554 -0.184 0.000 2.767 314 T HA 0.558 4.908 4.350 -0.001 0.000 0.288 314 T C -0.523 173.892 174.700 -0.475 0.000 0.963 314 T CA -0.658 61.395 62.100 -0.079 0.000 1.019 314 T CB 0.195 69.044 68.868 -0.033 0.000 0.923 314 T HN 0.271 nan 8.240 nan 0.000 0.468 315 F N 0.652 120.645 119.950 0.072 0.000 2.643 315 F HA 0.534 5.060 4.527 -0.001 0.000 0.314 315 F C 0.126 175.923 175.800 -0.005 0.000 1.096 315 F CA -1.628 56.258 58.000 -0.192 0.000 0.953 315 F CB 1.447 40.041 39.000 -0.677 0.000 1.345 315 F HN 0.496 nan 8.300 nan 0.000 0.468 316 L N 1.559 122.799 121.223 0.028 0.000 2.472 316 L HA 0.206 4.545 4.340 -0.001 0.000 0.273 316 L C -0.561 176.431 176.870 0.203 0.000 1.254 316 L CA 0.286 55.067 54.840 -0.099 0.000 0.823 316 L CB 0.061 41.743 42.059 -0.628 0.000 1.096 316 L HN 0.622 nan 8.230 nan 0.000 0.521 317 F N -1.081 119.026 119.950 0.263 0.000 2.686 317 F HA 0.730 5.256 4.527 -0.001 0.000 0.311 317 F C -1.084 174.841 175.800 0.208 0.000 1.128 317 F CA -1.249 56.947 58.000 0.327 0.000 0.946 317 F CB 1.118 40.278 39.000 0.266 0.000 1.336 317 F HN 0.046 nan 8.300 nan 0.000 0.457 318 I N 2.359 123.088 120.570 0.264 0.000 2.410 318 I HA 0.417 4.586 4.170 -0.001 0.000 0.286 318 I C -0.929 175.273 176.117 0.142 0.000 1.009 318 I CA -0.597 60.640 61.300 -0.106 0.000 1.111 318 I CB 1.538 39.247 38.000 -0.484 0.000 1.262 318 I HN 0.696 nan 8.210 nan 0.000 0.443 319 c N 4.991 123.708 118.600 0.195 0.000 2.405 319 c HA 0.479 5.049 4.570 -0.001 0.000 0.365 319 c C 0.320 174.559 174.090 0.248 0.000 1.233 319 c CA -0.601 55.888 56.329 0.268 0.000 2.230 319 c CB 0.985 43.707 42.510 0.354 0.000 2.443 319 c HN 0.689 nan 8.230 nan 0.000 0.556 320 K N 2.148 122.678 120.400 0.217 0.000 2.426 320 K HA 0.584 4.903 4.320 -0.001 0.000 0.254 320 K C -0.917 175.754 176.600 0.118 0.000 0.936 320 K CA -0.419 55.875 56.287 0.012 0.000 0.801 320 K CB 1.052 33.473 32.500 -0.132 0.000 1.139 320 K HN 0.844 nan 8.250 nan 0.000 0.424 321 R N 5.338 125.903 120.500 0.108 0.000 2.532 321 R HA 0.432 4.772 4.340 -0.001 0.000 0.297 321 R C -2.686 173.651 176.300 0.061 0.000 0.984 321 R CA -1.830 54.304 56.100 0.058 0.000 0.884 321 R CB 1.763 32.008 30.300 -0.092 0.000 1.182 321 R HN 0.425 nan 8.270 nan 0.000 0.442 322 P HA -0.003 nan 4.420 nan 0.000 0.275 322 P C -1.461 175.939 177.300 0.167 0.000 1.228 322 P CA -0.177 62.964 63.100 0.069 0.000 0.786 322 P CB 0.540 32.257 31.700 0.028 0.000 0.927 323 Y N 2.812 123.174 120.300 0.102 0.000 2.336 323 Y HA 0.311 4.859 4.550 -0.004 0.000 0.335 323 Y C -0.600 175.337 175.900 0.063 0.000 1.046 323 Y CA -0.398 57.789 58.100 0.145 0.000 1.198 323 Y CB 0.645 39.215 38.460 0.184 0.000 1.182 323 Y HN 0.044 nan 8.280 nan 0.000 0.502 324 V N 9.285 128.856 119.914 -0.571 0.000 2.293 324 V HA 0.320 4.439 4.120 -0.001 0.000 0.275 324 V C -1.769 173.865 176.094 -0.765 0.000 1.021 324 V CA -1.582 60.416 62.300 -0.504 0.000 0.815 324 V CB 0.174 31.844 31.823 -0.255 0.000 1.025 324 V HN 0.776 nan 8.190 nan 0.000 0.448 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.880 63.100 -0.366 0.000 0.800 325 P CB 0.000 31.670 31.700 -0.049 0.000 0.726