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 1shw_1_B DATA FIRST_RESID 227 DATA SEQUENCE VEETLMDSTT ATAELGWMVH PPSGWEEVSG YDENMNTIRT YQVcNVFESS DATA SEQUENCE QNNWLRTKFI RRRGAHRIHV EMKFSVRDcS SIPSVPGScK ETFNLYYYEA DATA SEQUENCE DFDLATKTFP NWMENPWVKV DTIAADESFS QVDLGGRVMK INTEVRSFGP DATA SEQUENCE VSRNGFYLAF QDYGGcMSLI AVRVFYRKCP R 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 227 V HA 0.000 nan 4.120 nan 0.000 0.244 227 V C 0.000 176.009 176.094 -0.142 0.000 1.182 227 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 227 V CB 0.000 31.786 31.823 -0.061 0.000 1.184 228 E N 2.403 122.506 120.200 -0.162 0.000 2.384 228 E HA 0.441 4.790 4.350 -0.000 0.000 0.266 228 E C -0.814 175.638 176.600 -0.247 0.000 1.012 228 E CA 0.098 56.374 56.400 -0.206 0.000 0.901 228 E CB 0.960 30.487 29.700 -0.289 0.000 0.967 228 E HN 0.541 nan 8.360 nan 0.000 0.435 229 E N 1.997 121.988 120.200 -0.348 0.000 2.218 229 E HA 0.188 4.538 4.350 -0.000 0.000 0.263 229 E C -1.226 175.317 176.600 -0.095 0.000 0.879 229 E CA -0.542 55.652 56.400 -0.344 0.000 0.762 229 E CB 1.894 31.146 29.700 -0.746 0.000 1.166 229 E HN 0.321 nan 8.360 nan 0.000 0.415 230 T N 4.700 119.267 114.554 0.021 0.000 2.832 230 T HA 0.251 4.601 4.350 -0.000 0.000 0.296 230 T C 1.522 176.317 174.700 0.158 0.000 0.968 230 T CA -0.104 62.079 62.100 0.138 0.000 1.107 230 T CB 0.544 69.468 68.868 0.093 0.000 0.916 230 T HN 0.371 nan 8.240 nan 0.000 0.517 231 L N 2.177 123.524 121.223 0.206 0.000 2.463 231 L HA 0.432 4.772 4.340 -0.000 0.000 0.219 231 L C 0.634 177.547 176.870 0.072 0.000 1.088 231 L CA 0.342 55.268 54.840 0.143 0.000 0.849 231 L CB 0.217 42.377 42.059 0.167 0.000 1.012 231 L HN 0.464 nan 8.230 nan 0.000 0.468 232 M N -0.031 119.642 119.600 0.121 0.000 2.523 232 M HA 0.277 4.757 4.480 -0.000 0.000 0.287 232 M C -2.466 173.943 176.300 0.182 0.000 1.160 232 M CA -0.259 55.114 55.300 0.122 0.000 0.902 232 M CB 2.368 35.016 32.600 0.081 0.000 1.752 232 M HN -0.163 nan 8.290 nan 0.000 0.504 233 D N 1.613 122.125 120.400 0.187 0.000 2.470 233 D HA 0.308 4.948 4.640 -0.000 0.000 0.233 233 D C 0.649 177.068 176.300 0.198 0.000 1.372 233 D CA 0.291 54.406 54.000 0.192 0.000 0.994 233 D CB 1.415 42.297 40.800 0.138 0.000 1.377 233 D HN 0.639 nan 8.370 nan 0.000 0.586 234 S N 1.387 117.240 115.700 0.255 0.000 2.440 234 S HA -0.216 4.253 4.470 -0.000 0.000 0.238 234 S C 1.748 176.397 174.600 0.082 0.000 1.010 234 S CA 1.759 60.081 58.200 0.203 0.000 0.972 234 S CB -0.642 62.674 63.200 0.193 0.000 0.774 234 S HN 0.555 nan 8.310 nan 0.000 0.501 235 T N -0.303 114.301 114.554 0.084 0.000 3.035 235 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 235 T C 1.678 176.401 174.700 0.039 0.000 1.109 235 T CA 1.259 63.387 62.100 0.046 0.000 1.119 235 T CB -0.985 67.914 68.868 0.052 0.000 0.900 235 T HN 0.652 nan 8.240 nan 0.000 0.503 236 T N -1.585 113.003 114.554 0.056 0.000 3.144 236 T HA 0.625 4.975 4.350 -0.000 0.000 0.249 236 T C 2.021 176.749 174.700 0.045 0.000 1.089 236 T CA 0.268 62.396 62.100 0.047 0.000 0.989 236 T CB -0.164 68.737 68.868 0.055 0.000 0.992 236 T HN 0.398 nan 8.240 nan 0.000 0.540 237 A N 2.828 125.674 122.820 0.043 0.000 1.873 237 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 237 A C 2.043 179.640 177.584 0.022 0.000 1.193 237 A CA 2.331 54.391 52.037 0.038 0.000 0.629 237 A CB -1.744 17.262 19.000 0.011 0.000 0.826 237 A HN 1.497 nan 8.150 nan 0.000 0.447 238 T N -4.914 109.643 114.554 0.005 0.000 3.946 238 T HA 0.120 4.470 4.350 -0.000 0.000 0.356 238 T C 0.321 175.021 174.700 -0.001 0.000 0.758 238 T CA 1.595 63.696 62.100 0.001 0.000 1.911 238 T CB -2.466 66.409 68.868 0.010 0.000 1.835 238 T HN 2.415 nan 8.240 nan 0.000 0.807 239 A N -0.301 122.512 122.820 -0.011 0.000 5.813 239 A HA 0.668 4.988 4.320 -0.000 0.000 0.186 239 A C -0.988 176.577 177.584 -0.033 0.000 0.898 239 A CA -0.267 51.764 52.037 -0.011 0.000 0.822 239 A CB 0.199 19.206 19.000 0.012 0.000 2.156 239 A HN 1.066 nan 8.150 nan 0.000 1.053 240 E N 0.938 121.126 120.200 -0.020 0.000 2.183 240 E HA 0.577 4.927 4.350 -0.000 0.000 0.271 240 E C -0.042 176.544 176.600 -0.025 0.000 0.919 240 E CA -0.648 55.724 56.400 -0.047 0.000 0.781 240 E CB 1.488 31.172 29.700 -0.027 0.000 1.140 240 E HN 0.591 nan 8.360 nan 0.000 0.402 241 L N 1.970 123.130 121.223 -0.105 0.000 2.056 241 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 241 L C 1.580 178.520 176.870 0.116 0.000 1.078 241 L CA 1.248 56.014 54.840 -0.125 0.000 0.749 241 L CB -0.655 41.038 42.059 -0.609 0.000 0.901 241 L HN 0.966 nan 8.230 nan 0.000 0.433 242 G N -1.173 107.707 108.800 0.133 0.000 2.203 242 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.263 242 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.263 242 G C -0.174 174.989 174.900 0.437 0.000 1.012 242 G CA -0.169 45.083 45.100 0.253 0.000 0.749 242 G HN 0.152 nan 8.290 nan 0.000 0.512 243 W N -0.867 120.587 121.300 0.257 0.000 2.137 243 W HA 0.651 5.312 4.660 0.002 0.000 0.344 243 W C 0.727 177.326 176.519 0.133 0.000 1.286 243 W CA -1.306 56.122 57.345 0.139 0.000 1.240 243 W CB 0.126 29.532 29.460 -0.090 0.000 1.141 243 W HN 0.184 nan 8.180 nan 0.000 0.579 244 M N 2.465 122.278 119.600 0.356 0.000 2.217 244 M HA 0.322 4.802 4.480 -0.000 0.000 0.354 244 M C -1.076 175.366 176.300 0.237 0.000 1.225 244 M CA -0.103 55.379 55.300 0.303 0.000 1.137 244 M CB 0.543 33.367 32.600 0.372 0.000 1.576 244 M HN 0.071 nan 8.290 nan 0.000 0.461 245 V N 6.550 126.558 119.914 0.156 0.000 2.376 245 V HA 0.183 4.303 4.120 -0.000 0.000 0.287 245 V C 0.540 176.557 176.094 -0.129 0.000 1.015 245 V CA -0.516 61.828 62.300 0.073 0.000 0.834 245 V CB 0.669 32.590 31.823 0.163 0.000 1.001 245 V HN 1.049 nan 8.190 nan 0.000 0.428 246 H N 7.639 126.333 119.070 -0.627 0.000 2.274 246 H HA 0.021 4.577 4.556 0.000 0.000 0.296 246 H C -1.714 173.331 175.328 -0.471 0.000 1.061 246 H CA 1.465 56.858 56.048 -1.093 0.000 1.226 246 H CB -0.455 28.088 29.762 -2.031 0.000 1.370 246 H HN 0.428 nan 8.280 nan 0.000 0.507 247 P HA 0.141 nan 4.420 nan 0.000 0.286 247 P C -2.305 174.900 177.300 -0.160 0.000 1.321 247 P CA -1.273 61.578 63.100 -0.414 0.000 0.790 247 P CB 1.632 33.173 31.700 -0.265 0.000 0.897 248 P HA -0.171 nan 4.420 nan 0.000 0.219 248 P C 1.034 178.325 177.300 -0.015 0.000 1.146 248 P CA 1.420 64.499 63.100 -0.036 0.000 0.808 248 P CB -0.124 31.554 31.700 -0.037 0.000 0.779 249 S N -2.342 113.332 115.700 -0.044 0.000 2.701 249 S HA 0.214 4.684 4.470 -0.000 0.000 0.220 249 S C 1.373 175.948 174.600 -0.042 0.000 0.954 249 S CA 0.341 58.520 58.200 -0.036 0.000 0.936 249 S CB -0.862 62.311 63.200 -0.044 0.000 0.777 249 S HN 0.155 nan 8.310 nan 0.000 0.518 250 G N 0.687 109.474 108.800 -0.021 0.000 2.968 250 G HA2 0.424 4.384 3.960 -0.000 0.000 0.206 250 G HA3 0.424 4.384 3.960 -0.000 0.000 0.206 250 G C -0.547 174.333 174.900 -0.033 0.000 2.051 250 G CA -0.947 44.117 45.100 -0.060 0.000 0.773 250 G HN 0.494 nan 8.290 nan 0.000 0.741 251 W N 2.242 123.554 121.300 0.021 0.000 2.137 251 W HA 0.470 5.129 4.660 -0.002 0.000 0.344 251 W C 0.611 177.209 176.519 0.132 0.000 1.286 251 W CA 0.145 57.538 57.345 0.080 0.000 1.240 251 W CB 0.419 29.937 29.460 0.097 0.000 1.141 251 W HN 0.522 nan 8.180 nan 0.000 0.579 252 E N 0.226 120.689 120.200 0.439 0.000 2.372 252 E HA 0.266 4.616 4.350 -0.000 0.000 0.279 252 E C -1.524 175.083 176.600 0.012 0.000 0.946 252 E CA -1.107 55.429 56.400 0.226 0.000 0.769 252 E CB 1.568 31.314 29.700 0.076 0.000 1.230 252 E HN 0.468 nan 8.360 nan 0.000 0.442 253 E N 1.788 121.821 120.200 -0.277 0.000 2.289 253 E HA 0.381 4.731 4.350 -0.000 0.000 0.278 253 E C -1.128 175.234 176.600 -0.396 0.000 1.032 253 E CA -0.542 55.399 56.400 -0.765 0.000 0.854 253 E CB 1.326 30.577 29.700 -0.748 0.000 1.046 253 E HN 0.365 nan 8.360 nan 0.000 0.409 254 V N 2.532 122.210 119.914 -0.393 0.000 3.087 254 V HA 0.178 4.298 4.120 -0.000 0.000 0.306 254 V C -0.304 175.635 176.094 -0.257 0.000 1.187 254 V CA -0.966 61.184 62.300 -0.249 0.000 0.999 254 V CB 2.069 33.788 31.823 -0.173 0.000 1.049 254 V HN 0.730 nan 8.190 nan 0.000 0.431 255 S N 1.100 116.665 115.700 -0.226 0.000 2.564 255 S HA 0.694 5.164 4.470 -0.000 0.000 0.278 255 S C 0.182 174.592 174.600 -0.317 0.000 1.333 255 S CA 0.589 58.635 58.200 -0.257 0.000 1.048 255 S CB 0.550 63.607 63.200 -0.238 0.000 0.900 255 S HN 1.355 nan 8.310 nan 0.000 0.505 256 G N 2.236 110.814 108.800 -0.370 0.000 2.827 256 G HA2 0.637 4.597 3.960 -0.000 0.000 0.296 256 G HA3 0.637 4.597 3.960 -0.000 0.000 0.296 256 G C -2.213 172.379 174.900 -0.513 0.000 1.362 256 G CA -0.539 44.315 45.100 -0.410 0.000 0.809 256 G HN 0.611 nan 8.290 nan 0.000 0.522 257 Y N -0.332 119.936 120.300 -0.054 0.000 2.462 257 Y HA 0.506 5.056 4.550 0.000 0.000 0.346 257 Y C 0.010 175.887 175.900 -0.039 0.000 0.976 257 Y CA -1.109 56.963 58.100 -0.046 0.000 1.044 257 Y CB 2.250 40.680 38.460 -0.050 0.000 1.230 257 Y HN 0.702 nan 8.280 nan 0.000 0.455 258 D N 0.480 120.978 120.400 0.163 0.000 2.383 258 D HA 0.126 4.766 4.640 -0.000 0.000 0.248 258 D C 0.854 177.185 176.300 0.051 0.000 1.170 258 D CA 0.065 54.112 54.000 0.078 0.000 0.977 258 D CB 1.004 41.840 40.800 0.060 0.000 1.120 258 D HN 0.681 nan 8.370 nan 0.000 0.481 259 E N -0.206 120.010 120.200 0.026 0.000 2.110 259 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 259 E C 0.590 177.184 176.600 -0.010 0.000 0.988 259 E CA 1.045 57.446 56.400 0.003 0.000 0.804 259 E CB -0.155 29.546 29.700 0.000 0.000 0.745 259 E HN 0.478 nan 8.360 nan 0.000 0.458 260 N N 0.736 119.433 118.700 -0.004 0.000 2.416 260 N HA 0.069 4.808 4.740 -0.000 0.000 0.215 260 N C -0.476 175.018 175.510 -0.027 0.000 1.208 260 N CA -0.103 52.938 53.050 -0.015 0.000 0.834 260 N CB 0.221 38.703 38.487 -0.008 0.000 1.072 260 N HN -0.001 nan 8.380 nan 0.000 0.472 261 M N 0.637 120.215 119.600 -0.036 0.000 3.299 261 M HA -0.235 4.245 4.480 -0.000 0.000 0.169 261 M C -1.846 174.433 176.300 -0.036 0.000 1.347 261 M CA 0.243 55.490 55.300 -0.088 0.000 0.856 261 M CB -1.352 31.161 32.600 -0.144 0.000 1.266 261 M HN 0.275 nan 8.290 nan 0.000 0.639 262 N N 0.221 118.963 118.700 0.070 0.000 2.329 262 N HA 0.760 5.500 4.740 -0.000 0.000 0.282 262 N C -1.019 174.634 175.510 0.239 0.000 1.198 262 N CA -0.105 53.013 53.050 0.113 0.000 0.790 262 N CB 1.607 40.129 38.487 0.059 0.000 1.579 262 N HN 0.477 nan 8.380 nan 0.000 0.475 263 T N -0.729 113.939 114.554 0.190 0.000 2.817 263 T HA 0.729 5.079 4.350 -0.000 0.000 0.293 263 T C 0.353 175.054 174.700 0.001 0.000 0.964 263 T CA -0.463 61.696 62.100 0.098 0.000 1.085 263 T CB -0.323 68.582 68.868 0.062 0.000 0.921 263 T HN 0.503 nan 8.240 nan 0.000 0.502 264 I N -1.043 119.487 120.570 -0.067 0.000 3.458 264 I HA 0.719 4.889 4.170 -0.000 0.000 0.316 264 I C -1.025 175.009 176.117 -0.139 0.000 1.202 264 I CA -1.886 59.369 61.300 -0.074 0.000 0.929 264 I CB 1.933 39.909 38.000 -0.040 0.000 1.340 264 I HN 0.270 nan 8.210 nan 0.000 0.481 265 R N 1.874 122.283 120.500 -0.151 0.000 2.346 265 R HA 0.641 4.981 4.340 -0.000 0.000 0.311 265 R C -0.446 175.700 176.300 -0.258 0.000 0.983 265 R CA -0.345 55.616 56.100 -0.231 0.000 0.880 265 R CB 1.326 31.474 30.300 -0.253 0.000 1.100 265 R HN 0.957 nan 8.270 nan 0.000 0.453 266 T N -1.155 113.216 114.554 -0.304 0.000 2.864 266 T HA 0.656 5.006 4.350 -0.000 0.000 0.289 266 T C -0.886 173.600 174.700 -0.356 0.000 1.082 266 T CA -0.642 61.319 62.100 -0.233 0.000 1.009 266 T CB 1.382 70.173 68.868 -0.129 0.000 1.234 266 T HN 0.376 nan 8.240 nan 0.000 0.526 267 Y N 0.487 120.720 120.300 -0.112 0.000 2.499 267 Y HA 0.609 5.160 4.550 0.001 0.000 0.347 267 Y C -0.003 176.023 175.900 0.210 0.000 0.987 267 Y CA -0.625 57.492 58.100 0.029 0.000 1.044 267 Y CB 2.449 40.888 38.460 -0.035 0.000 1.245 267 Y HN 0.955 nan 8.280 nan 0.000 0.461 268 Q N 0.725 120.760 119.800 0.391 0.000 2.462 268 Q HA 0.889 5.229 4.340 -0.000 0.000 0.285 268 Q C -2.144 173.806 176.000 -0.085 0.000 1.035 268 Q CA -1.273 54.624 55.803 0.156 0.000 0.799 268 Q CB 2.832 31.589 28.738 0.032 0.000 1.452 268 Q HN 0.376 nan 8.270 nan 0.000 0.404 269 V N -1.472 118.187 119.914 -0.424 0.000 2.971 269 V HA 0.740 4.860 4.120 -0.000 0.000 0.309 269 V C -0.872 174.999 176.094 -0.372 0.000 1.130 269 V CA -0.866 61.095 62.300 -0.566 0.000 0.964 269 V CB 1.793 32.945 31.823 -1.119 0.000 1.029 269 V HN 1.072 nan 8.190 nan 0.000 0.427 270 c N 3.411 121.838 118.600 -0.289 0.000 2.808 270 c HA 0.352 4.922 4.570 -0.000 0.000 0.236 270 c C -0.261 173.681 174.090 -0.246 0.000 1.021 270 c CA -0.368 55.816 56.329 -0.241 0.000 0.966 270 c CB -0.921 41.475 42.510 -0.190 0.000 1.763 270 c HN 0.895 nan 8.230 nan 0.000 0.687 271 N N 1.688 120.254 118.700 -0.224 0.000 3.271 271 N HA 0.098 4.838 4.740 -0.000 0.000 0.303 271 N C 1.315 176.731 175.510 -0.156 0.000 1.415 271 N CA 0.183 53.128 53.050 -0.175 0.000 1.159 271 N CB 1.118 39.534 38.487 -0.119 0.000 1.432 271 N HN 0.724 nan 8.380 nan 0.000 0.521 272 V N -2.828 116.925 119.914 -0.268 0.000 3.380 272 V HA 0.129 4.249 4.120 -0.000 0.000 0.268 272 V C 1.016 177.131 176.094 0.035 0.000 1.168 272 V CA 1.027 63.215 62.300 -0.186 0.000 1.156 272 V CB -1.077 30.577 31.823 -0.281 0.000 0.785 272 V HN 0.260 nan 8.190 nan 0.000 0.487 273 F N -0.409 119.527 119.950 -0.023 0.000 2.695 273 F HA 0.455 4.982 4.527 -0.001 0.000 0.303 273 F C 1.067 176.859 175.800 -0.013 0.000 1.091 273 F CA -0.484 57.507 58.000 -0.016 0.000 1.300 273 F CB 0.692 39.682 39.000 -0.017 0.000 1.071 273 F HN 0.183 nan 8.300 nan 0.000 0.578 274 E N 1.343 121.630 120.200 0.145 0.000 2.171 274 E HA 0.216 4.566 4.350 -0.000 0.000 0.271 274 E C -0.313 176.325 176.600 0.063 0.000 0.916 274 E CA -0.169 56.280 56.400 0.082 0.000 0.774 274 E CB 2.098 31.823 29.700 0.042 0.000 1.128 274 E HN 0.062 nan 8.360 nan 0.000 0.403 275 S N 0.916 116.650 115.700 0.056 0.000 2.655 275 S HA 0.193 4.663 4.470 -0.000 0.000 0.265 275 S C 0.314 174.944 174.600 0.050 0.000 1.240 275 S CA -0.422 57.809 58.200 0.052 0.000 0.986 275 S CB 0.710 63.936 63.200 0.043 0.000 0.985 275 S HN 0.439 nan 8.310 nan 0.000 0.562 276 S N 0.589 116.323 115.700 0.057 0.000 3.559 276 S HA -0.123 4.347 4.470 -0.000 0.000 0.369 276 S C -0.177 174.471 174.600 0.081 0.000 0.987 276 S CA 0.526 58.767 58.200 0.067 0.000 1.187 276 S CB -1.523 61.711 63.200 0.057 0.000 0.914 276 S HN 0.692 nan 8.310 nan 0.000 0.480 277 Q N 1.349 121.202 119.800 0.088 0.000 2.314 277 Q HA 0.354 4.694 4.340 -0.000 0.000 0.258 277 Q C 0.613 176.707 176.000 0.156 0.000 0.954 277 Q CA 0.216 56.072 55.803 0.087 0.000 0.890 277 Q CB 0.611 29.376 28.738 0.046 0.000 1.210 277 Q HN 0.690 nan 8.270 nan 0.000 0.410 278 N N 2.909 121.711 118.700 0.170 0.000 2.732 278 N HA 0.093 4.833 4.740 -0.000 0.000 0.235 278 N C -1.282 174.429 175.510 0.335 0.000 1.466 278 N CA -0.151 53.069 53.050 0.284 0.000 0.751 278 N CB 0.376 39.061 38.487 0.330 0.000 1.317 278 N HN 0.356 nan 8.380 nan 0.000 0.525 279 N N 1.393 120.218 118.700 0.207 0.000 2.419 279 N HA 0.200 4.940 4.740 -0.000 0.000 0.264 279 N C -1.101 174.675 175.510 0.443 0.000 1.031 279 N CA 0.202 53.410 53.050 0.262 0.000 0.951 279 N CB 0.715 39.191 38.487 -0.019 0.000 1.101 279 N HN 0.331 nan 8.380 nan 0.000 0.488 280 W N 1.679 123.148 121.300 0.282 0.000 2.570 280 W HA 0.561 5.220 4.660 -0.001 0.000 0.337 280 W C -0.200 176.350 176.519 0.052 0.000 1.067 280 W CA -0.722 56.736 57.345 0.189 0.000 1.229 280 W CB 0.934 30.474 29.460 0.133 0.000 1.355 280 W HN 0.222 nan 8.180 nan 0.000 0.555 281 L N 3.405 124.629 121.223 0.002 0.000 2.439 281 L HA 0.584 4.924 4.340 -0.000 0.000 0.270 281 L C -0.885 175.980 176.870 -0.009 0.000 0.972 281 L CA -0.998 53.695 54.840 -0.246 0.000 0.836 281 L CB 1.475 42.879 42.059 -1.093 0.000 1.255 281 L HN 0.486 nan 8.230 nan 0.000 0.404 282 R N 2.551 123.117 120.500 0.109 0.000 2.494 282 R HA 0.666 5.006 4.340 -0.000 0.000 0.305 282 R C -0.302 175.957 176.300 -0.068 0.000 0.959 282 R CA -0.092 56.058 56.100 0.083 0.000 0.864 282 R CB 1.439 31.896 30.300 0.263 0.000 1.159 282 R HN 0.869 nan 8.270 nan 0.000 0.446 283 T N 0.635 114.974 114.554 -0.358 0.000 2.732 283 T HA 0.287 4.637 4.350 -0.000 0.000 0.287 283 T C 0.380 174.911 174.700 -0.282 0.000 0.993 283 T CA -0.587 60.908 62.100 -1.008 0.000 0.966 283 T CB 0.762 68.988 68.868 -1.070 0.000 1.047 283 T HN 0.363 nan 8.240 nan 0.000 0.527 284 K N -0.542 119.696 120.400 -0.270 0.000 2.140 284 K HA 0.452 4.771 4.320 -0.000 0.000 0.237 284 K C -0.337 176.298 176.600 0.060 0.000 1.045 284 K CA -0.710 55.641 56.287 0.105 0.000 0.896 284 K CB -0.064 32.532 32.500 0.160 0.000 1.122 284 K HN 0.566 nan 8.250 nan 0.000 0.503 285 F N 1.635 121.498 119.950 -0.145 0.000 2.495 285 F HA 0.256 4.782 4.527 -0.001 0.000 0.365 285 F C -0.242 175.290 175.800 -0.448 0.000 1.090 285 F CA -0.139 57.515 58.000 -0.577 0.000 1.235 285 F CB 0.160 38.905 39.000 -0.425 0.000 1.119 285 F HN 0.200 nan 8.300 nan 0.000 0.562 286 I N 7.317 127.204 120.570 -1.138 0.000 2.354 286 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 286 I C -0.053 175.368 176.117 -1.160 0.000 1.007 286 I CA -0.783 59.915 61.300 -1.003 0.000 1.167 286 I CB 1.164 38.469 38.000 -1.157 0.000 1.320 286 I HN 0.482 nan 8.210 nan 0.000 0.458 287 R N 4.584 124.688 120.500 -0.660 0.000 2.522 287 R HA 0.087 4.427 4.340 -0.000 0.000 0.284 287 R C 1.338 177.436 176.300 -0.337 0.000 1.032 287 R CA -0.037 55.795 56.100 -0.448 0.000 1.049 287 R CB 0.746 30.933 30.300 -0.187 0.000 0.956 287 R HN 0.565 nan 8.270 nan 0.000 0.422 288 R N 2.230 122.580 120.500 -0.250 0.000 2.092 288 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 288 R C 0.196 176.354 176.300 -0.235 0.000 1.119 288 R CA 1.146 57.161 56.100 -0.142 0.000 0.970 288 R CB 0.176 30.391 30.300 -0.142 0.000 0.864 288 R HN 0.589 nan 8.270 nan 0.000 0.440 289 R N -1.479 118.909 120.500 -0.187 0.000 3.741 289 R HA -0.175 4.165 4.340 -0.000 0.000 0.292 289 R C 0.408 176.558 176.300 -0.249 0.000 1.176 289 R CA 0.625 56.637 56.100 -0.147 0.000 0.794 289 R CB -2.178 28.111 30.300 -0.019 0.000 1.213 289 R HN 0.713 nan 8.270 nan 0.000 0.494 290 G N -1.948 106.640 108.800 -0.353 0.000 2.131 290 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.201 290 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.201 290 G C -0.015 174.476 174.900 -0.682 0.000 1.000 290 G CA 0.191 45.053 45.100 -0.397 0.000 0.680 290 G HN 0.799 nan 8.290 nan 0.000 0.514 291 A N -0.729 121.550 122.820 -0.902 0.000 2.337 291 A HA 0.898 5.218 4.320 -0.000 0.000 0.331 291 A C 0.588 177.685 177.584 -0.813 0.000 1.137 291 A CA -0.193 51.283 52.037 -0.935 0.000 0.807 291 A CB 0.911 19.237 19.000 -1.123 0.000 1.250 291 A HN 0.341 nan 8.150 nan 0.000 0.468 292 H N 0.258 119.156 119.070 -0.287 0.000 2.824 292 H HA 0.218 4.774 4.556 -0.000 0.000 0.238 292 H C 0.024 175.154 175.328 -0.330 0.000 0.931 292 H CA 0.103 55.999 56.048 -0.255 0.000 1.090 292 H CB 0.493 30.154 29.762 -0.168 0.000 1.433 292 H HN 0.459 nan 8.280 nan 0.000 0.437 293 R N 1.818 122.199 120.500 -0.198 0.000 2.198 293 R HA 0.268 4.608 4.340 -0.000 0.000 0.339 293 R C -0.893 175.095 176.300 -0.521 0.000 1.020 293 R CA -0.612 55.276 56.100 -0.352 0.000 0.864 293 R CB 0.279 30.453 30.300 -0.209 0.000 1.105 293 R HN 0.008 nan 8.270 nan 0.000 0.463 294 I N 3.417 123.427 120.570 -0.934 0.000 2.392 294 I HA 0.226 4.396 4.170 -0.000 0.000 0.295 294 I C 0.022 175.483 176.117 -1.093 0.000 0.985 294 I CA -0.587 60.102 61.300 -1.018 0.000 1.221 294 I CB 1.212 38.296 38.000 -1.525 0.000 1.366 294 I HN 0.411 nan 8.210 nan 0.000 0.467 295 H N 3.878 122.502 119.070 -0.744 0.000 2.469 295 H HA 0.696 5.252 4.556 -0.000 0.000 0.342 295 H C -0.951 174.029 175.328 -0.579 0.000 1.115 295 H CA -0.631 54.950 56.048 -0.778 0.000 1.204 295 H CB 1.717 30.651 29.762 -1.381 0.000 1.492 295 H HN 0.248 nan 8.280 nan 0.000 0.499 296 V N 2.986 122.838 119.914 -0.105 0.000 2.350 296 V HA 0.159 4.279 4.120 -0.000 0.000 0.285 296 V C -0.090 176.142 176.094 0.229 0.000 1.014 296 V CA -0.759 61.614 62.300 0.121 0.000 0.831 296 V CB 1.347 33.318 31.823 0.247 0.000 1.000 296 V HN 0.771 nan 8.190 nan 0.000 0.433 297 E N 5.633 126.024 120.200 0.317 0.000 2.115 297 E HA 0.577 4.927 4.350 -0.000 0.000 0.282 297 E C -1.009 175.799 176.600 0.346 0.000 0.987 297 E CA -0.528 56.085 56.400 0.355 0.000 0.797 297 E CB 0.989 30.933 29.700 0.406 0.000 1.086 297 E HN 0.649 nan 8.360 nan 0.000 0.397 298 M N 3.813 123.638 119.600 0.376 0.000 2.243 298 M HA 0.389 4.869 4.480 -0.000 0.000 0.324 298 M C -0.907 175.687 176.300 0.490 0.000 1.031 298 M CA -0.974 54.586 55.300 0.432 0.000 0.949 298 M CB 1.892 34.798 32.600 0.510 0.000 1.615 298 M HN 0.079 nan 8.290 nan 0.000 0.430 299 K N 3.775 124.408 120.400 0.388 0.000 2.274 299 K HA 0.792 5.112 4.320 -0.000 0.000 0.262 299 K C -1.206 175.616 176.600 0.369 0.000 0.961 299 K CA -0.127 56.323 56.287 0.273 0.000 0.833 299 K CB 1.041 33.630 32.500 0.148 0.000 1.102 299 K HN 0.565 nan 8.250 nan 0.000 0.436 300 F N -1.965 118.068 119.950 0.138 0.000 2.713 300 F HA 0.677 5.203 4.527 -0.001 0.000 0.311 300 F C -0.901 174.987 175.800 0.147 0.000 1.141 300 F CA -1.010 57.074 58.000 0.140 0.000 0.939 300 F CB 1.445 40.573 39.000 0.213 0.000 1.325 300 F HN 0.197 nan 8.300 nan 0.000 0.453 301 S N 1.146 117.016 115.700 0.283 0.000 2.500 301 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 301 S C -1.258 173.597 174.600 0.426 0.000 1.092 301 S CA -0.742 57.594 58.200 0.227 0.000 1.030 301 S CB 1.932 65.178 63.200 0.077 0.000 1.031 301 S HN 0.604 nan 8.310 nan 0.000 0.483 302 V N 3.059 123.241 119.914 0.448 0.000 2.531 302 V HA 0.484 4.604 4.120 -0.000 0.000 0.301 302 V C 0.056 176.282 176.094 0.221 0.000 1.034 302 V CA -0.919 61.601 62.300 0.368 0.000 0.865 302 V CB 1.712 33.749 31.823 0.357 0.000 0.995 302 V HN 0.822 nan 8.190 nan 0.000 0.424 303 R N 2.630 123.115 120.500 -0.026 0.000 2.490 303 R HA 0.230 4.570 4.340 -0.000 0.000 0.280 303 R C -0.074 176.043 176.300 -0.305 0.000 1.077 303 R CA -0.342 55.407 56.100 -0.585 0.000 1.065 303 R CB 0.651 30.580 30.300 -0.618 0.000 1.003 303 R HN 0.765 nan 8.270 nan 0.000 0.470 304 D N 3.276 123.471 120.400 -0.342 0.000 2.371 304 D HA -0.010 4.630 4.640 -0.000 0.000 0.256 304 D C 0.476 176.694 176.300 -0.136 0.000 1.193 304 D CA -0.221 53.683 54.000 -0.159 0.000 0.881 304 D CB 0.727 41.451 40.800 -0.126 0.000 1.143 304 D HN 0.575 nan 8.370 nan 0.000 0.473 305 c N 2.309 120.865 118.600 -0.073 0.000 2.409 305 c HA -0.136 4.433 4.570 -0.000 0.000 0.284 305 c C 2.507 176.576 174.090 -0.034 0.000 1.354 305 c CA 1.351 57.651 56.329 -0.048 0.000 1.787 305 c CB -1.264 41.238 42.510 -0.012 0.000 1.900 305 c HN 0.748 nan 8.230 nan 0.000 0.520 306 S N 0.470 116.150 115.700 -0.035 0.000 2.558 306 S HA -0.037 4.433 4.470 -0.000 0.000 0.217 306 S C 1.455 176.038 174.600 -0.027 0.000 0.975 306 S CA 0.954 59.143 58.200 -0.019 0.000 0.912 306 S CB -0.427 62.766 63.200 -0.012 0.000 0.776 306 S HN 0.708 nan 8.310 nan 0.000 0.526 307 S N 0.784 116.448 115.700 -0.060 0.000 2.605 307 S HA 0.401 4.871 4.470 -0.000 0.000 0.217 307 S C 0.269 174.836 174.600 -0.055 0.000 0.958 307 S CA -0.647 57.514 58.200 -0.065 0.000 0.919 307 S CB -0.651 62.479 63.200 -0.117 0.000 0.780 307 S HN 0.552 nan 8.310 nan 0.000 0.507 308 I N 2.297 122.845 120.570 -0.038 0.000 2.371 308 I HA 0.338 4.508 4.170 -0.000 0.000 0.282 308 I C -1.777 174.378 176.117 0.063 0.000 1.031 308 I CA -2.532 58.764 61.300 -0.006 0.000 1.180 308 I CB 1.514 39.489 38.000 -0.042 0.000 1.336 308 I HN -0.039 nan 8.210 nan 0.000 0.467 309 P HA -0.259 nan 4.420 nan 0.000 0.235 309 P C 0.286 177.646 177.300 0.099 0.000 0.775 309 P CA 1.338 64.490 63.100 0.086 0.000 1.099 309 P CB -0.027 31.735 31.700 0.103 0.000 0.733 310 S N -0.367 115.419 115.700 0.144 0.000 2.560 310 S HA 0.125 4.595 4.470 -0.000 0.000 0.323 310 S C 0.024 174.731 174.600 0.180 0.000 1.191 310 S CA -0.136 58.112 58.200 0.080 0.000 1.231 310 S CB -0.891 62.203 63.200 -0.176 0.000 1.224 310 S HN -0.053 nan 8.310 nan 0.000 0.545 311 V N 7.013 126.982 119.914 0.093 0.000 2.304 311 V HA 0.141 4.260 4.120 -0.000 0.000 0.262 311 V C -1.176 174.956 176.094 0.064 0.000 1.061 311 V CA -1.233 61.117 62.300 0.083 0.000 0.872 311 V CB 0.279 32.130 31.823 0.047 0.000 1.077 311 V HN 0.604 nan 8.190 nan 0.000 0.480 312 P HA 0.089 nan 4.420 nan 0.000 0.212 312 P C 1.213 178.539 177.300 0.043 0.000 1.180 312 P CA 1.641 64.777 63.100 0.060 0.000 0.906 312 P CB 0.173 31.924 31.700 0.085 0.000 0.782 313 G N -2.622 106.206 108.800 0.047 0.000 2.902 313 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.215 313 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.215 313 G C 0.964 175.888 174.900 0.039 0.000 0.976 313 G CA 0.457 45.578 45.100 0.035 0.000 0.794 313 G HN 0.421 nan 8.290 nan 0.000 0.557 314 S N -0.903 114.827 115.700 0.049 0.000 2.503 314 S HA 0.275 4.745 4.470 -0.000 0.000 0.215 314 S C 1.372 176.011 174.600 0.064 0.000 1.003 314 S CA 0.508 58.741 58.200 0.054 0.000 0.910 314 S CB -0.043 63.192 63.200 0.059 0.000 0.790 314 S HN 1.222 nan 8.310 nan 0.000 0.514 315 c N 2.935 121.567 118.600 0.053 0.000 2.563 315 c HA 0.551 5.121 4.570 -0.000 0.000 0.411 315 c C 0.299 174.426 174.090 0.062 0.000 1.386 315 c CA 0.082 56.436 56.329 0.041 0.000 1.703 315 c CB -0.333 42.188 42.510 0.019 0.000 2.596 315 c HN 0.613 nan 8.230 nan 0.000 0.605 316 K N 2.712 123.161 120.400 0.081 0.000 2.433 316 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 316 K C -0.222 176.435 176.600 0.096 0.000 1.015 316 K CA -0.262 56.101 56.287 0.128 0.000 0.860 316 K CB 1.172 33.843 32.500 0.284 0.000 1.359 316 K HN 0.725 nan 8.250 nan 0.000 0.452 317 E N 0.112 120.383 120.200 0.118 0.000 2.876 317 E HA 0.152 4.502 4.350 -0.000 0.000 0.208 317 E C -0.922 175.761 176.600 0.139 0.000 0.981 317 E CA -0.148 56.321 56.400 0.115 0.000 1.174 317 E CB 1.154 30.910 29.700 0.094 0.000 1.047 317 E HN 0.725 nan 8.360 nan 0.000 0.477 318 T N -1.581 113.056 114.554 0.138 0.000 2.887 318 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 318 T C -0.716 173.982 174.700 -0.003 0.000 1.087 318 T CA -0.914 61.212 62.100 0.043 0.000 1.009 318 T CB 1.531 70.448 68.868 0.081 0.000 1.203 318 T HN 0.085 nan 8.240 nan 0.000 0.518 319 F N -0.988 118.905 119.950 -0.095 0.000 2.631 319 F HA 0.745 5.273 4.527 0.001 0.000 0.308 319 F C -1.192 174.565 175.800 -0.071 0.000 1.097 319 F CA -1.318 56.546 58.000 -0.226 0.000 0.952 319 F CB 1.005 39.928 39.000 -0.128 0.000 1.307 319 F HN 0.482 nan 8.300 nan 0.000 0.450 320 N N 1.757 120.551 118.700 0.155 0.000 2.487 320 N HA 0.567 5.307 4.740 -0.000 0.000 0.292 320 N C -1.578 173.933 175.510 0.003 0.000 1.108 320 N CA -0.491 52.544 53.050 -0.024 0.000 0.956 320 N CB 2.239 40.657 38.487 -0.116 0.000 1.176 320 N HN 0.824 nan 8.380 nan 0.000 0.484 321 L N 2.084 123.187 121.223 -0.200 0.000 2.329 321 L HA 0.558 4.898 4.340 -0.000 0.000 0.279 321 L C -1.589 175.047 176.870 -0.390 0.000 1.014 321 L CA -0.381 54.333 54.840 -0.210 0.000 0.814 321 L CB 0.646 42.681 42.059 -0.040 0.000 1.257 321 L HN 0.421 nan 8.230 nan 0.000 0.424 322 Y N 3.644 123.796 120.300 -0.246 0.000 2.638 322 Y HA 0.691 5.241 4.550 -0.000 0.000 0.339 322 Y C -0.941 175.006 175.900 0.078 0.000 1.084 322 Y CA -0.614 57.450 58.100 -0.060 0.000 1.068 322 Y CB 1.810 40.316 38.460 0.076 0.000 1.294 322 Y HN 0.615 nan 8.280 nan 0.000 0.480 323 Y N -0.992 119.480 120.300 0.286 0.000 2.588 323 Y HA 0.755 5.305 4.550 -0.001 0.000 0.343 323 Y C -2.226 173.826 175.900 0.254 0.000 1.065 323 Y CA -2.062 56.151 58.100 0.189 0.000 1.038 323 Y CB 1.848 39.958 38.460 -0.583 0.000 1.297 323 Y HN 0.579 nan 8.280 nan 0.000 0.467 324 Y N 2.037 122.412 120.300 0.126 0.000 2.362 324 Y HA 0.376 4.926 4.550 -0.000 0.000 0.326 324 Y C -1.268 174.711 175.900 0.131 0.000 1.083 324 Y CA -0.936 57.005 58.100 -0.266 0.000 1.073 324 Y CB 1.622 39.399 38.460 -1.138 0.000 1.211 324 Y HN 0.846 nan 8.280 nan 0.000 0.433 325 E N 4.998 124.984 120.200 -0.357 0.000 2.248 325 E HA 0.903 5.253 4.350 -0.000 0.000 0.272 325 E C -1.313 175.105 176.600 -0.304 0.000 1.008 325 E CA -1.080 55.244 56.400 -0.127 0.000 0.856 325 E CB 2.246 31.931 29.700 -0.025 0.000 1.120 325 E HN 0.734 nan 8.360 nan 0.000 0.397 326 A N 1.921 124.761 122.820 0.034 0.000 2.604 326 A HA 0.258 4.578 4.320 -0.000 0.000 0.295 326 A C -0.493 177.209 177.584 0.196 0.000 1.067 326 A CA -0.735 51.381 52.037 0.132 0.000 0.683 326 A CB 1.670 20.869 19.000 0.331 0.000 1.281 326 A HN 0.687 nan 8.150 nan 0.000 0.407 327 D N -0.169 120.291 120.400 0.100 0.000 2.277 327 D HA 0.171 4.811 4.640 -0.000 0.000 0.208 327 D C -0.281 175.753 176.300 -0.443 0.000 0.962 327 D CA 1.708 55.609 54.000 -0.164 0.000 0.865 327 D CB 0.041 40.654 40.800 -0.310 0.000 0.939 327 D HN 0.404 nan 8.370 nan 0.000 0.510 328 F N -0.341 119.558 119.950 -0.084 0.000 2.631 328 F HA 0.222 4.749 4.527 -0.001 0.000 0.328 328 F C 1.271 176.611 175.800 -0.767 0.000 1.067 328 F CA -1.218 56.567 58.000 -0.359 0.000 0.969 328 F CB 0.805 39.664 39.000 -0.236 0.000 1.332 328 F HN -0.387 nan 8.300 nan 0.000 0.490 329 D N 0.306 120.216 120.400 -0.817 0.000 2.120 329 D HA -0.163 4.477 4.640 -0.000 0.000 0.216 329 D C 2.078 178.252 176.300 -0.210 0.000 0.999 329 D CA 2.693 56.221 54.000 -0.788 0.000 0.903 329 D CB -0.179 40.365 40.800 -0.426 0.000 1.104 329 D HN 0.735 nan 8.370 nan 0.000 0.466 330 L N -2.338 118.742 121.223 -0.239 0.000 5.198 330 L HA -0.252 4.088 4.340 -0.000 0.000 0.414 330 L C -0.134 176.363 176.870 -0.620 0.000 0.922 330 L CA 1.290 55.852 54.840 -0.463 0.000 1.585 330 L CB -1.619 40.106 42.059 -0.557 0.000 1.671 330 L HN 0.138 nan 8.230 nan 0.000 0.621 331 A N 0.471 123.120 122.820 -0.286 0.000 2.440 331 A HA 0.556 4.875 4.320 -0.000 0.000 0.251 331 A C 1.101 178.607 177.584 -0.129 0.000 1.089 331 A CA 0.510 52.341 52.037 -0.343 0.000 0.779 331 A CB 0.467 19.130 19.000 -0.562 0.000 1.022 331 A HN 0.632 nan 8.150 nan 0.000 0.492 332 T N -0.318 114.225 114.554 -0.017 0.000 3.330 332 T HA 0.325 4.675 4.350 -0.000 0.000 0.185 332 T C 0.969 175.766 174.700 0.161 0.000 0.874 332 T CA 0.674 62.834 62.100 0.100 0.000 1.268 332 T CB -0.017 68.963 68.868 0.187 0.000 1.866 332 T HN 0.753 nan 8.240 nan 0.000 0.395 333 K N -1.089 119.443 120.400 0.219 0.000 2.600 333 K HA 0.294 4.614 4.320 -0.000 0.000 0.210 333 K C 1.469 178.339 176.600 0.449 0.000 1.650 333 K CA 0.435 56.928 56.287 0.344 0.000 1.024 333 K CB 0.484 33.125 32.500 0.235 0.000 1.370 333 K HN 0.405 nan 8.250 nan 0.000 0.619 334 T N -0.902 113.809 114.554 0.262 0.000 3.057 334 T HA 0.174 4.524 4.350 -0.000 0.000 0.254 334 T C 1.025 175.708 174.700 -0.029 0.000 0.965 334 T CA -0.163 62.046 62.100 0.182 0.000 0.978 334 T CB -0.285 68.640 68.868 0.094 0.000 1.169 334 T HN 0.131 nan 8.240 nan 0.000 0.489 335 F N 4.080 123.940 119.950 -0.150 0.000 2.132 335 F HA -0.057 4.470 4.527 -0.001 0.000 0.294 335 F C -1.331 174.228 175.800 -0.403 0.000 1.157 335 F CA 1.904 59.762 58.000 -0.236 0.000 1.258 335 F CB -0.946 37.928 39.000 -0.210 0.000 0.927 335 F HN 0.196 nan 8.300 nan 0.000 0.535 336 P HA 0.101 nan 4.420 nan 0.000 0.284 336 P C -1.154 175.679 177.300 -0.778 0.000 1.343 336 P CA -0.195 62.510 63.100 -0.658 0.000 0.826 336 P CB 0.307 31.321 31.700 -1.143 0.000 0.956 337 N N 2.446 120.805 118.700 -0.568 0.000 2.237 337 N HA -0.135 4.605 4.740 -0.000 0.000 0.245 337 N C -0.393 174.721 175.510 -0.660 0.000 1.239 337 N CA 0.735 53.478 53.050 -0.511 0.000 0.842 337 N CB -0.007 38.303 38.487 -0.296 0.000 1.089 337 N HN 0.453 nan 8.380 nan 0.000 0.454 338 W N 3.596 124.525 121.300 -0.618 0.000 1.738 338 W HA 0.341 5.001 4.660 0.000 0.000 0.399 338 W C 0.213 176.006 176.519 -1.211 0.000 0.744 338 W CA -0.427 56.190 57.345 -1.213 0.000 1.695 338 W CB -0.619 27.946 29.460 -1.492 0.000 1.820 338 W HN 0.313 nan 8.180 nan 0.000 0.262 339 M N -1.735 117.477 119.600 -0.645 0.000 2.732 339 M HA 0.377 4.857 4.480 -0.000 0.000 0.272 339 M C 0.679 177.016 176.300 0.062 0.000 1.203 339 M CA -0.817 54.384 55.300 -0.165 0.000 0.841 339 M CB 1.851 34.422 32.600 -0.049 0.000 1.685 339 M HN -0.040 nan 8.290 nan 0.000 0.492 340 E N 1.612 121.931 120.200 0.199 0.000 2.171 340 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 340 E C 0.791 177.498 176.600 0.178 0.000 0.997 340 E CA 2.821 59.376 56.400 0.259 0.000 0.810 340 E CB -0.177 29.716 29.700 0.323 0.000 0.738 340 E HN 0.809 nan 8.360 nan 0.000 0.467 341 N N 0.091 118.849 118.700 0.096 0.000 2.003 341 N HA -0.162 4.578 4.740 -0.000 0.000 0.198 341 N C -1.026 174.495 175.510 0.018 0.000 1.073 341 N CA 2.004 55.080 53.050 0.043 0.000 0.875 341 N CB -0.754 37.734 38.487 0.002 0.000 1.074 341 N HN 0.318 nan 8.380 nan 0.000 0.435 342 P HA -0.094 nan 4.420 nan 0.000 0.219 342 P C -0.375 176.857 177.300 -0.114 0.000 1.150 342 P CA 0.967 64.001 63.100 -0.111 0.000 0.814 342 P CB -0.091 31.446 31.700 -0.272 0.000 0.787 343 W N 0.582 121.826 121.300 -0.094 0.000 2.238 343 W HA 0.241 4.901 4.660 -0.000 0.000 0.321 343 W C 0.136 176.664 176.519 0.015 0.000 1.293 343 W CA -0.290 57.028 57.345 -0.044 0.000 1.204 343 W CB 0.500 29.879 29.460 -0.135 0.000 1.167 343 W HN -0.347 nan 8.180 nan 0.000 0.553 344 V N 4.538 124.468 119.914 0.026 0.000 2.406 344 V HA 0.132 4.252 4.120 -0.000 0.000 0.272 344 V C 0.324 176.406 176.094 -0.019 0.000 1.043 344 V CA -1.385 60.805 62.300 -0.182 0.000 0.915 344 V CB 0.822 32.167 31.823 -0.797 0.000 0.988 344 V HN 0.368 nan 8.190 nan 0.000 0.466 345 K N 3.590 124.039 120.400 0.083 0.000 2.339 345 K HA 0.309 4.629 4.320 -0.000 0.000 0.286 345 K C 0.491 177.000 176.600 -0.152 0.000 1.050 345 K CA -0.336 55.831 56.287 -0.200 0.000 0.956 345 K CB 1.414 33.769 32.500 -0.241 0.000 0.990 345 K HN 0.485 nan 8.250 nan 0.000 0.475 346 V N 2.818 122.623 119.914 -0.181 0.000 2.426 346 V HA 0.004 4.124 4.120 -0.000 0.000 0.242 346 V C 0.404 176.459 176.094 -0.065 0.000 1.036 346 V CA 1.149 63.427 62.300 -0.037 0.000 1.044 346 V CB -0.304 31.528 31.823 0.015 0.000 0.688 346 V HN 0.992 nan 8.190 nan 0.000 0.462 347 D N -3.133 117.175 120.400 -0.153 0.000 2.913 347 D HA 0.146 4.786 4.640 -0.000 0.000 0.293 347 D C -1.092 175.104 176.300 -0.173 0.000 1.238 347 D CA -0.341 53.584 54.000 -0.124 0.000 0.738 347 D CB 1.120 41.887 40.800 -0.056 0.000 1.254 347 D HN -0.029 nan 8.370 nan 0.000 0.429 348 T N 1.646 116.122 114.554 -0.131 0.000 2.753 348 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 348 T C -0.127 174.453 174.700 -0.199 0.000 0.981 348 T CA -0.526 61.493 62.100 -0.136 0.000 0.956 348 T CB 0.147 68.981 68.868 -0.056 0.000 0.936 348 T HN 0.172 nan 8.240 nan 0.000 0.463 349 I N 3.444 123.761 120.570 -0.421 0.000 2.371 349 I HA 0.558 4.728 4.170 -0.000 0.000 0.290 349 I C 0.619 176.470 176.117 -0.444 0.000 1.028 349 I CA -0.955 60.036 61.300 -0.516 0.000 1.345 349 I CB 0.264 37.671 38.000 -0.988 0.000 1.407 349 I HN 0.591 nan 8.210 nan 0.000 0.501 350 A N 5.241 127.994 122.820 -0.112 0.000 2.356 350 A HA 0.906 5.226 4.320 -0.000 0.000 0.323 350 A C -0.307 177.426 177.584 0.248 0.000 1.119 350 A CA -0.638 51.423 52.037 0.040 0.000 0.790 350 A CB 1.485 20.510 19.000 0.042 0.000 1.273 350 A HN 0.799 nan 8.150 nan 0.000 0.452 351 A N 0.354 123.350 122.820 0.295 0.000 2.305 351 A HA 0.560 4.880 4.320 -0.000 0.000 0.322 351 A C 0.012 177.668 177.584 0.120 0.000 1.187 351 A CA -0.503 51.693 52.037 0.264 0.000 0.825 351 A CB 0.362 19.544 19.000 0.303 0.000 1.164 351 A HN 0.721 nan 8.150 nan 0.000 0.498 352 D N 0.466 120.902 120.400 0.059 0.000 2.277 352 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 352 D C -0.168 176.154 176.300 0.037 0.000 0.962 352 D CA 1.245 55.270 54.000 0.042 0.000 0.865 352 D CB 0.507 41.322 40.800 0.025 0.000 0.939 352 D HN 0.547 nan 8.370 nan 0.000 0.510 353 E N 0.573 120.793 120.200 0.032 0.000 2.283 353 E HA 0.195 4.545 4.350 -0.000 0.000 0.258 353 E C -0.834 175.818 176.600 0.088 0.000 0.893 353 E CA -0.254 56.174 56.400 0.047 0.000 0.798 353 E CB 2.032 31.749 29.700 0.027 0.000 1.242 353 E HN -0.018 nan 8.360 nan 0.000 0.414 354 S N 2.404 118.164 115.700 0.100 0.000 2.617 354 S HA 0.700 5.170 4.470 -0.000 0.000 0.283 354 S C -0.058 174.633 174.600 0.151 0.000 1.189 354 S CA -0.818 57.457 58.200 0.124 0.000 1.036 354 S CB 0.697 63.929 63.200 0.054 0.000 1.014 354 S HN 0.376 nan 8.310 nan 0.000 0.522 355 F N 0.155 120.123 119.950 0.030 0.000 2.450 355 F HA 0.824 5.351 4.527 -0.001 0.000 0.332 355 F C 0.813 176.625 175.800 0.020 0.000 1.093 355 F CA -0.762 57.250 58.000 0.020 0.000 1.003 355 F CB 1.945 40.955 39.000 0.017 0.000 1.151 355 F HN 0.613 nan 8.300 nan 0.000 0.474 356 S N 1.083 116.794 115.700 0.018 0.000 2.741 356 S HA 0.190 4.660 4.470 -0.000 0.000 0.245 356 S C 0.502 175.143 174.600 0.067 0.000 1.083 356 S CA 0.927 59.089 58.200 -0.064 0.000 0.873 356 S CB 0.028 63.209 63.200 -0.031 0.000 0.814 356 S HN 1.009 nan 8.310 nan 0.000 0.476 357 Q N -0.573 119.315 119.800 0.147 0.000 2.264 357 Q HA 0.080 4.420 4.340 -0.000 0.000 0.179 357 Q C 0.020 176.082 176.000 0.103 0.000 0.521 357 Q CA 0.764 56.648 55.803 0.134 0.000 0.829 357 Q CB -0.750 28.035 28.738 0.077 0.000 0.840 357 Q HN 0.815 nan 8.270 nan 0.000 0.257 358 V N 0.006 119.960 119.914 0.067 0.000 2.102 358 V HA -0.290 3.830 4.120 -0.000 0.000 0.121 358 V C -0.409 175.710 176.094 0.041 0.000 2.705 358 V CA 1.613 63.942 62.300 0.049 0.000 2.040 358 V CB -1.983 29.869 31.823 0.049 0.000 1.194 358 V HN 1.044 nan 8.190 nan 0.000 0.445 359 D N -1.315 119.102 120.400 0.029 0.000 10.847 359 D HA 0.085 4.725 4.640 -0.000 0.000 0.350 359 D C -0.162 176.146 176.300 0.013 0.000 3.129 359 D CA 1.370 55.380 54.000 0.018 0.000 2.659 359 D CB -0.474 40.334 40.800 0.014 0.000 1.194 359 D HN 2.069 nan 8.370 nan 0.000 0.939 360 L N -1.350 119.876 121.223 0.006 0.000 2.806 360 L HA 0.688 5.028 4.340 -0.000 0.000 0.319 360 L C 0.743 177.612 176.870 -0.001 0.000 1.307 360 L CA 0.112 54.955 54.840 0.004 0.000 0.710 360 L CB 0.572 42.634 42.059 0.005 0.000 1.093 360 L HN 0.661 nan 8.230 nan 0.000 0.546 361 G N -1.182 107.614 108.800 -0.006 0.000 4.195 361 G HA2 0.510 4.470 3.960 -0.000 0.000 0.150 361 G HA3 0.510 4.470 3.960 -0.000 0.000 0.150 361 G C 0.309 175.198 174.900 -0.018 0.000 1.058 361 G CA 0.519 45.613 45.100 -0.011 0.000 0.859 361 G HN 1.025 nan 8.290 nan 0.000 0.547 362 G N 0.402 109.190 108.800 -0.020 0.000 2.337 362 G HA2 0.474 4.434 3.960 -0.000 0.000 0.310 362 G HA3 0.474 4.434 3.960 -0.000 0.000 0.310 362 G C -0.742 174.137 174.900 -0.034 0.000 1.534 362 G CA -0.401 44.680 45.100 -0.031 0.000 0.982 362 G HN 0.827 nan 8.290 nan 0.000 0.672 363 R N 0.032 120.504 120.500 -0.047 0.000 2.522 363 R HA 0.355 4.694 4.340 -0.000 0.000 0.284 363 R C 0.847 177.119 176.300 -0.047 0.000 1.032 363 R CA 0.770 56.839 56.100 -0.052 0.000 1.049 363 R CB 0.756 31.014 30.300 -0.070 0.000 0.956 363 R HN 1.550 nan 8.270 nan 0.000 0.422 364 V N -0.607 119.284 119.914 -0.038 0.000 3.245 364 V HA 0.367 4.486 4.120 -0.000 0.000 0.246 364 V C 0.628 176.705 176.094 -0.029 0.000 1.487 364 V CA 0.033 62.313 62.300 -0.032 0.000 1.154 364 V CB 0.030 31.839 31.823 -0.024 0.000 0.971 364 V HN 0.717 nan 8.190 nan 0.000 0.443 365 M N 1.143 120.727 119.600 -0.028 0.000 2.387 365 M HA 0.588 5.067 4.480 -0.000 0.000 0.215 365 M C -0.969 175.317 176.300 -0.024 0.000 0.973 365 M CA -0.084 55.200 55.300 -0.025 0.000 0.924 365 M CB 1.690 34.281 32.600 -0.016 0.000 2.471 365 M HN 0.151 nan 8.290 nan 0.000 0.445 366 K N 3.850 124.227 120.400 -0.039 0.000 2.582 366 K HA 0.447 4.767 4.320 -0.000 0.000 0.191 366 K C -1.408 175.156 176.600 -0.061 0.000 1.593 366 K CA 0.186 56.453 56.287 -0.034 0.000 1.040 366 K CB 0.514 32.985 32.500 -0.050 0.000 1.374 366 K HN 0.697 nan 8.250 nan 0.000 0.608 367 I N 2.432 122.956 120.570 -0.076 0.000 2.315 367 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 367 I C -0.130 175.888 176.117 -0.164 0.000 1.006 367 I CA -0.739 60.497 61.300 -0.106 0.000 1.265 367 I CB 1.104 39.065 38.000 -0.065 0.000 1.387 367 I HN 0.082 nan 8.210 nan 0.000 0.475 368 N N 4.399 122.893 118.700 -0.343 0.000 2.513 368 N HA 0.356 5.096 4.740 -0.000 0.000 0.274 368 N C -0.584 174.691 175.510 -0.393 0.000 1.189 368 N CA -0.066 52.694 53.050 -0.482 0.000 0.975 368 N CB 1.682 39.589 38.487 -0.966 0.000 1.157 368 N HN 0.480 nan 8.380 nan 0.000 0.465 369 T N 1.479 115.933 114.554 -0.165 0.000 2.890 369 T HA 0.291 4.641 4.350 -0.000 0.000 0.295 369 T C -0.838 173.951 174.700 0.149 0.000 0.993 369 T CA -0.678 61.445 62.100 0.038 0.000 0.979 369 T CB 1.519 70.418 68.868 0.052 0.000 0.967 369 T HN 0.279 nan 8.240 nan 0.000 0.441 370 E N 2.215 122.607 120.200 0.321 0.000 2.272 370 E HA 0.593 4.943 4.350 -0.000 0.000 0.269 370 E C -1.070 175.705 176.600 0.290 0.000 0.877 370 E CA -0.673 55.918 56.400 0.318 0.000 0.755 370 E CB 2.787 32.748 29.700 0.435 0.000 1.192 370 E HN 0.327 nan 8.360 nan 0.000 0.422 371 V N 3.502 123.551 119.914 0.225 0.000 2.540 371 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 371 V C -0.042 176.159 176.094 0.177 0.000 1.035 371 V CA -0.845 61.588 62.300 0.223 0.000 0.873 371 V CB 1.905 33.870 31.823 0.236 0.000 0.992 371 V HN 0.452 nan 8.190 nan 0.000 0.428 372 R N 2.016 122.611 120.500 0.158 0.000 2.888 372 R HA 0.837 5.176 4.340 -0.000 0.000 0.264 372 R C -0.617 175.699 176.300 0.027 0.000 1.045 372 R CA -0.648 55.518 56.100 0.110 0.000 0.962 372 R CB 2.245 32.618 30.300 0.122 0.000 1.210 372 R HN 0.887 nan 8.270 nan 0.000 0.479 373 S N 0.024 115.697 115.700 -0.044 0.000 2.595 373 S HA 0.883 5.353 4.470 -0.000 0.000 0.281 373 S C -0.908 173.616 174.600 -0.127 0.000 1.117 373 S CA -0.760 57.254 58.200 -0.311 0.000 0.873 373 S CB 1.787 64.682 63.200 -0.509 0.000 1.108 373 S HN 0.493 nan 8.310 nan 0.000 0.477 374 F N -2.175 117.558 119.950 -0.362 0.000 2.693 374 F HA 0.877 5.404 4.527 -0.000 0.000 0.309 374 F C -0.059 175.491 175.800 -0.416 0.000 1.129 374 F CA -0.518 57.282 58.000 -0.333 0.000 0.948 374 F CB 1.177 39.941 39.000 -0.393 0.000 1.315 374 F HN 0.918 nan 8.300 nan 0.000 0.447 375 G N 1.137 109.849 108.800 -0.146 0.000 5.252 375 G HA2 0.323 4.283 3.960 -0.000 0.000 0.214 375 G HA3 0.323 4.283 3.960 -0.000 0.000 0.214 375 G C -2.246 172.599 174.900 -0.090 0.000 0.817 375 G CA -0.457 44.510 45.100 -0.222 0.000 0.715 375 G HN 0.561 nan 8.290 nan 0.000 0.480 376 P HA 0.082 nan 4.420 nan 0.000 0.224 376 P C 0.840 178.143 177.300 0.005 0.000 1.159 376 P CA 0.048 63.160 63.100 0.021 0.000 0.824 376 P CB 0.519 32.284 31.700 0.110 0.000 0.833 377 V N 1.882 121.763 119.914 -0.055 0.000 3.122 377 V HA -0.159 3.961 4.120 -0.000 0.000 0.281 377 V C 1.283 177.389 176.094 0.020 0.000 1.107 377 V CA 1.334 63.581 62.300 -0.088 0.000 1.241 377 V CB -1.474 30.167 31.823 -0.303 0.000 0.770 377 V HN 0.266 nan 8.190 nan 0.000 0.419 378 S N 3.359 119.074 115.700 0.025 0.000 2.649 378 S HA 0.212 4.682 4.470 -0.000 0.000 0.246 378 S C 0.785 175.386 174.600 0.001 0.000 1.057 378 S CA -0.500 57.736 58.200 0.059 0.000 1.051 378 S CB 0.511 63.736 63.200 0.043 0.000 1.018 378 S HN 0.672 nan 8.310 nan 0.000 0.569 379 R N 2.149 122.640 120.500 -0.015 0.000 2.583 379 R HA 0.329 4.669 4.340 -0.000 0.000 0.268 379 R C 0.806 177.082 176.300 -0.041 0.000 1.101 379 R CA -0.255 55.830 56.100 -0.024 0.000 1.180 379 R CB -0.197 30.098 30.300 -0.008 0.000 1.128 379 R HN 0.257 nan 8.270 nan 0.000 0.568 380 N N -0.730 117.940 118.700 -0.050 0.000 2.205 380 N HA -0.120 4.619 4.740 -0.000 0.000 0.186 380 N C 0.786 176.228 175.510 -0.112 0.000 1.015 380 N CA 1.358 54.373 53.050 -0.059 0.000 0.862 380 N CB 0.160 38.614 38.487 -0.055 0.000 0.986 380 N HN 0.649 nan 8.380 nan 0.000 0.429 381 G N -0.937 107.769 108.800 -0.157 0.000 2.682 381 G HA2 0.555 4.515 3.960 -0.000 0.000 0.303 381 G HA3 0.555 4.515 3.960 -0.000 0.000 0.303 381 G C -1.823 172.783 174.900 -0.491 0.000 1.341 381 G CA -0.771 43.865 45.100 -0.774 0.000 0.784 381 G HN 0.156 nan 8.290 nan 0.000 0.497 382 F N -2.326 117.112 119.950 -0.854 0.000 2.719 382 F HA 0.783 5.310 4.527 0.000 0.000 0.309 382 F C -2.010 173.556 175.800 -0.390 0.000 1.138 382 F CA -1.896 55.877 58.000 -0.380 0.000 0.943 382 F CB 0.956 39.895 39.000 -0.102 0.000 1.304 382 F HN 0.524 nan 8.300 nan 0.000 0.445 383 Y N 1.178 121.632 120.300 0.256 0.000 2.602 383 Y HA 0.799 5.348 4.550 -0.001 0.000 0.330 383 Y C -0.841 175.322 175.900 0.439 0.000 1.114 383 Y CA -1.286 56.956 58.100 0.237 0.000 1.182 383 Y CB 1.443 40.119 38.460 0.360 0.000 1.305 383 Y HN 0.561 nan 8.280 nan 0.000 0.502 384 L N 1.230 122.696 121.223 0.406 0.000 2.354 384 L HA 0.878 5.218 4.340 -0.000 0.000 0.269 384 L C -0.747 176.046 176.870 -0.129 0.000 1.005 384 L CA -1.004 53.936 54.840 0.167 0.000 0.819 384 L CB 1.863 43.900 42.059 -0.038 0.000 1.311 384 L HN 0.782 nan 8.230 nan 0.000 0.423 385 A N 2.333 124.874 122.820 -0.465 0.000 2.449 385 A HA 0.851 5.170 4.320 -0.000 0.000 0.302 385 A C -1.708 175.408 177.584 -0.779 0.000 1.048 385 A CA -0.353 51.284 52.037 -0.666 0.000 0.708 385 A CB 0.967 19.254 19.000 -1.189 0.000 1.274 385 A HN 0.371 nan 8.150 nan 0.000 0.410 386 F N 0.647 120.391 119.950 -0.344 0.000 2.507 386 F HA 0.617 5.144 4.527 0.000 0.000 0.325 386 F C 0.349 175.922 175.800 -0.378 0.000 1.116 386 F CA -0.343 57.464 58.000 -0.321 0.000 0.930 386 F CB 2.309 40.993 39.000 -0.528 0.000 1.146 386 F HN 0.638 nan 8.300 nan 0.000 0.447 387 Q N 2.750 122.470 119.800 -0.135 0.000 2.331 387 Q HA 0.337 4.677 4.340 -0.000 0.000 0.267 387 Q C -1.755 174.180 176.000 -0.109 0.000 1.006 387 Q CA -0.714 54.892 55.803 -0.328 0.000 0.818 387 Q CB 2.029 30.370 28.738 -0.661 0.000 1.276 387 Q HN 0.830 nan 8.270 nan 0.000 0.450 388 D N 2.143 122.511 120.400 -0.054 0.000 2.198 388 D HA 0.267 4.907 4.640 -0.000 0.000 0.247 388 D C -1.180 174.934 176.300 -0.310 0.000 1.010 388 D CA -0.456 53.334 54.000 -0.350 0.000 0.880 388 D CB 0.728 41.285 40.800 -0.405 0.000 1.209 388 D HN 0.549 nan 8.370 nan 0.000 0.451 389 Y N 1.344 121.658 120.300 0.022 0.000 2.666 389 Y HA 0.577 5.128 4.550 0.000 0.000 0.264 389 Y C 0.718 176.619 175.900 0.001 0.000 1.054 389 Y CA -0.953 57.162 58.100 0.025 0.000 1.121 389 Y CB 0.555 39.046 38.460 0.051 0.000 1.190 389 Y HN 0.608 nan 8.280 nan 0.000 0.587 390 G N -0.650 108.172 108.800 0.037 0.000 2.157 390 G HA2 0.078 4.038 3.960 -0.000 0.000 0.118 390 G HA3 0.078 4.038 3.960 -0.000 0.000 0.118 390 G C 0.244 175.130 174.900 -0.023 0.000 1.032 390 G CA -0.375 44.737 45.100 0.020 0.000 0.697 390 G HN 0.939 nan 8.290 nan 0.000 0.495 391 G N -1.491 107.253 108.800 -0.093 0.000 2.613 391 G HA2 0.549 4.509 3.960 -0.000 0.000 0.303 391 G HA3 0.549 4.509 3.960 -0.000 0.000 0.303 391 G C -0.184 174.625 174.900 -0.152 0.000 1.312 391 G CA -0.125 44.922 45.100 -0.088 0.000 1.036 391 G HN 1.152 nan 8.290 nan 0.000 0.513 392 c N 1.372 119.901 118.600 -0.118 0.000 2.534 392 c HA 0.774 5.344 4.570 -0.000 0.000 0.309 392 c C -0.043 174.021 174.090 -0.045 0.000 1.072 392 c CA -0.790 55.462 56.329 -0.128 0.000 1.441 392 c CB -1.762 40.667 42.510 -0.136 0.000 1.906 392 c HN 0.710 nan 8.230 nan 0.000 0.429 393 M N 3.070 122.627 119.600 -0.072 0.000 2.716 393 M HA 0.733 5.213 4.480 -0.000 0.000 0.278 393 M C -1.020 175.309 176.300 0.049 0.000 1.281 393 M CA -0.302 55.032 55.300 0.056 0.000 0.814 393 M CB 1.959 34.618 32.600 0.099 0.000 1.719 393 M HN 0.337 nan 8.290 nan 0.000 0.457 394 S N 1.071 116.869 115.700 0.164 0.000 2.672 394 S HA 0.600 5.070 4.470 -0.000 0.000 0.291 394 S C -1.685 173.035 174.600 0.200 0.000 1.145 394 S CA -0.660 57.638 58.200 0.164 0.000 1.013 394 S CB 1.551 64.816 63.200 0.109 0.000 1.017 394 S HN 0.713 nan 8.310 nan 0.000 0.487 395 L N 7.424 128.757 121.223 0.183 0.000 2.302 395 L HA 0.518 4.858 4.340 -0.000 0.000 0.285 395 L C 0.718 177.618 176.870 0.049 0.000 1.090 395 L CA 0.141 54.996 54.840 0.026 0.000 0.866 395 L CB -0.289 41.603 42.059 -0.278 0.000 1.244 395 L HN 0.852 nan 8.230 nan 0.000 0.435 396 I N 3.330 123.960 120.570 0.099 0.000 2.202 396 I HA 0.016 4.186 4.170 -0.000 0.000 0.242 396 I C 0.987 177.131 176.117 0.044 0.000 1.091 396 I CA 1.013 62.347 61.300 0.057 0.000 1.368 396 I CB -0.139 37.903 38.000 0.069 0.000 1.058 396 I HN 0.717 nan 8.210 nan 0.000 0.410 397 A N -0.224 122.652 122.820 0.093 0.000 2.594 397 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 397 A C -1.340 176.356 177.584 0.186 0.000 1.071 397 A CA -0.384 51.724 52.037 0.117 0.000 0.685 397 A CB 1.710 20.778 19.000 0.113 0.000 1.285 397 A HN -0.155 nan 8.150 nan 0.000 0.405 398 V N 1.240 121.304 119.914 0.251 0.000 2.569 398 V HA 0.641 4.760 4.120 -0.000 0.000 0.301 398 V C -0.206 176.081 176.094 0.322 0.000 1.044 398 V CA -0.453 62.046 62.300 0.332 0.000 0.874 398 V CB 1.704 33.804 31.823 0.462 0.000 1.002 398 V HN 0.917 nan 8.190 nan 0.000 0.424 399 R N 3.220 123.910 120.500 0.315 0.000 2.480 399 R HA 0.810 5.150 4.340 -0.000 0.000 0.306 399 R C -1.673 174.845 176.300 0.364 0.000 0.958 399 R CA -0.391 55.898 56.100 0.315 0.000 0.861 399 R CB 2.051 32.525 30.300 0.290 0.000 1.171 399 R HN 0.556 nan 8.270 nan 0.000 0.445 400 V N 6.085 126.193 119.914 0.324 0.000 2.459 400 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 400 V C -0.636 175.656 176.094 0.330 0.000 1.029 400 V CA -0.549 61.909 62.300 0.264 0.000 0.874 400 V CB 1.123 33.094 31.823 0.247 0.000 0.985 400 V HN 0.728 nan 8.190 nan 0.000 0.438 401 F N 3.853 123.906 119.950 0.172 0.000 2.713 401 F HA 0.877 5.404 4.527 -0.001 0.000 0.311 401 F C -1.270 174.662 175.800 0.220 0.000 1.141 401 F CA -1.503 56.582 58.000 0.143 0.000 0.939 401 F CB 1.538 40.558 39.000 0.034 0.000 1.325 401 F HN 0.556 nan 8.300 nan 0.000 0.453 402 Y N -0.760 119.689 120.300 0.248 0.000 2.609 402 Y HA 0.846 5.396 4.550 -0.001 0.000 0.342 402 Y C -1.399 174.635 175.900 0.223 0.000 1.058 402 Y CA -1.891 56.302 58.100 0.154 0.000 1.055 402 Y CB 1.688 40.152 38.460 0.005 0.000 1.292 402 Y HN 0.731 nan 8.280 nan 0.000 0.476 403 R N 1.763 122.405 120.500 0.236 0.000 2.343 403 R HA 0.380 4.720 4.340 -0.000 0.000 0.320 403 R C -1.092 175.295 176.300 0.146 0.000 0.956 403 R CA -0.962 55.184 56.100 0.076 0.000 0.836 403 R CB 1.681 32.046 30.300 0.109 0.000 1.151 403 R HN 0.690 nan 8.270 nan 0.000 0.450 404 K N 3.375 123.793 120.400 0.029 0.000 2.724 404 K HA 0.137 4.456 4.320 -0.000 0.000 0.198 404 K C -0.590 176.040 176.600 0.049 0.000 1.099 404 K CA -0.401 55.961 56.287 0.126 0.000 1.025 404 K CB 0.604 33.224 32.500 0.200 0.000 1.509 404 K HN 0.614 nan 8.250 nan 0.000 0.564 405 C N 3.515 122.842 119.300 0.046 0.000 2.419 405 C HA 0.063 4.523 4.460 -0.000 0.000 0.398 405 C C -0.788 174.216 174.990 0.023 0.000 1.498 405 C CA -1.222 57.810 59.018 0.024 0.000 1.494 405 C CB -0.036 27.721 27.740 0.027 0.000 2.485 405 C HN 0.684 nan 8.230 nan 0.000 0.608 406 P HA -0.053 nan 4.420 nan 0.000 0.225 406 P C 0.768 178.074 177.300 0.010 0.000 1.148 406 P CA 0.866 63.972 63.100 0.010 0.000 0.779 406 P CB 0.009 31.710 31.700 0.000 0.000 0.780 407 R N 0.000 120.506 120.500 0.010 0.000 2.786 407 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 407 R CA 0.000 56.105 56.100 0.009 0.000 0.921 407 R CB 0.000 30.304 30.300 0.007 0.000 0.687 407 R HN 0.000 nan 8.270 nan 0.000 0.535