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 1y4h_1_B DATA FIRST_RESID 221 DATA SEQUENCE QVQYENTLKN FKIREQQFDN SWCAGFSMAA LLNATKNTDT YNAHDIMRTL DATA SEQUENCE YPEVSEQDLP NCATFPNQMI EYGKSQGRDI HYQEGVPSYN QVDQLTKDNV DATA SEQUENCE GIMILAQSVS QNPNDPHLGH ALAVVGNAKI NDQEKLIYWN PWDTELSIQD DATA SEQUENCE ADSSLLHLSF NRDYNWYGSM IGY 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 221 Q HA 0.000 nan 4.340 nan 0.000 0.214 221 Q C 0.000 176.017 176.000 0.029 0.000 1.003 221 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 221 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 222 V N 3.262 123.194 119.914 0.031 0.000 2.333 222 V HA 0.169 4.289 4.120 -0.001 0.000 0.274 222 V C 0.955 177.084 176.094 0.059 0.000 1.028 222 V CA -0.011 62.314 62.300 0.042 0.000 0.851 222 V CB 1.322 33.160 31.823 0.025 0.000 1.000 222 V HN 0.689 nan 8.190 nan 0.000 0.456 223 Q N 3.148 123.000 119.800 0.088 0.000 2.212 223 Q HA 0.099 4.439 4.340 -0.001 0.000 0.199 223 Q C -0.161 175.957 176.000 0.197 0.000 0.950 223 Q CA 1.109 56.980 55.803 0.113 0.000 0.863 223 Q CB 0.426 29.223 28.738 0.097 0.000 0.944 223 Q HN 0.777 nan 8.270 nan 0.000 0.465 224 Y N -0.379 119.951 120.300 0.050 0.000 2.519 224 Y HA 0.408 4.958 4.550 -0.000 0.000 0.336 224 Y C -1.867 174.072 175.900 0.066 0.000 1.089 224 Y CA -1.136 57.000 58.100 0.061 0.000 1.025 224 Y CB 1.756 40.270 38.460 0.090 0.000 1.318 224 Y HN -0.160 nan 8.280 nan 0.000 0.452 225 E N 4.130 123.978 120.200 -0.587 0.000 2.304 225 E HA 0.383 4.732 4.350 -0.001 0.000 0.277 225 E C -2.149 174.072 176.600 -0.631 0.000 0.898 225 E CA -0.763 55.364 56.400 -0.455 0.000 0.764 225 E CB 1.415 30.997 29.700 -0.197 0.000 1.216 225 E HN 0.606 nan 8.360 nan 0.000 0.419 226 N N 2.641 121.067 118.700 -0.457 0.000 2.577 226 N HA 0.301 5.041 4.740 -0.001 0.000 0.275 226 N C -1.802 173.613 175.510 -0.159 0.000 1.091 226 N CA -0.230 52.628 53.050 -0.321 0.000 0.843 226 N CB 1.545 39.862 38.487 -0.284 0.000 1.295 226 N HN 0.475 nan 8.380 nan 0.000 0.530 227 T N -0.007 114.476 114.554 -0.119 0.000 2.916 227 T HA 0.479 4.828 4.350 -0.001 0.000 0.292 227 T C 0.096 174.768 174.700 -0.047 0.000 1.064 227 T CA -0.920 61.127 62.100 -0.090 0.000 1.011 227 T CB 0.747 69.560 68.868 -0.091 0.000 1.152 227 T HN 0.259 nan 8.240 nan 0.000 0.510 228 L N 2.786 123.991 121.223 -0.031 0.000 2.584 228 L HA 0.085 4.424 4.340 -0.001 0.000 0.272 228 L C 1.878 178.789 176.870 0.068 0.000 1.195 228 L CA -0.272 54.589 54.840 0.035 0.000 0.920 228 L CB 0.354 42.465 42.059 0.087 0.000 1.173 228 L HN 0.843 nan 8.230 nan 0.000 0.489 229 K N 2.401 122.829 120.400 0.047 0.000 2.034 229 K HA -0.199 4.120 4.320 -0.001 0.000 0.214 229 K C 0.795 177.425 176.600 0.049 0.000 1.051 229 K CA 1.656 57.964 56.287 0.035 0.000 0.931 229 K CB -0.098 32.417 32.500 0.025 0.000 0.715 229 K HN 0.618 nan 8.250 nan 0.000 0.446 230 N N -0.003 118.734 118.700 0.062 0.000 2.238 230 N HA 0.052 4.792 4.740 -0.001 0.000 0.222 230 N C -0.520 175.009 175.510 0.032 0.000 1.133 230 N CA -0.156 52.915 53.050 0.035 0.000 0.854 230 N CB 0.196 38.693 38.487 0.016 0.000 1.041 230 N HN 0.024 nan 8.380 nan 0.000 0.510 231 F N 2.438 122.358 119.950 -0.051 0.000 2.538 231 F HA 0.105 4.631 4.527 -0.000 0.000 0.371 231 F C 0.533 176.265 175.800 -0.113 0.000 1.087 231 F CA 0.328 58.280 58.000 -0.079 0.000 1.250 231 F CB 0.534 39.489 39.000 -0.076 0.000 1.110 231 F HN -0.224 nan 8.300 nan 0.000 0.570 232 K N 7.170 127.143 120.400 -0.713 0.000 2.525 232 K HA 0.400 4.719 4.320 -0.001 0.000 0.254 232 K C -1.271 174.884 176.600 -0.743 0.000 0.934 232 K CA -0.731 55.280 56.287 -0.461 0.000 0.802 232 K CB 1.310 33.653 32.500 -0.262 0.000 1.295 232 K HN 0.634 nan 8.250 nan 0.000 0.433 233 I N 4.905 125.146 120.570 -0.548 0.000 2.505 233 I HA 0.102 4.272 4.170 -0.001 0.000 0.287 233 I C 1.131 177.039 176.117 -0.348 0.000 1.104 233 I CA 0.220 61.122 61.300 -0.663 0.000 1.387 233 I CB 0.607 38.282 38.000 -0.541 0.000 1.404 233 I HN 0.578 nan 8.210 nan 0.000 0.528 234 R N 4.547 124.875 120.500 -0.287 0.000 2.394 234 R HA 0.172 4.511 4.340 -0.001 0.000 0.220 234 R C -0.243 176.090 176.300 0.054 0.000 0.887 234 R CA 0.110 56.153 56.100 -0.095 0.000 1.034 234 R CB 0.674 30.918 30.300 -0.094 0.000 1.179 234 R HN 0.747 nan 8.270 nan 0.000 0.561 235 E N -0.071 120.223 120.200 0.156 0.000 2.430 235 E HA 0.282 4.631 4.350 -0.001 0.000 0.279 235 E C -1.497 175.373 176.600 0.450 0.000 1.003 235 E CA -0.981 55.630 56.400 0.351 0.000 0.801 235 E CB 1.633 31.620 29.700 0.478 0.000 1.313 235 E HN -0.174 nan 8.360 nan 0.000 0.459 236 Q N 1.014 121.016 119.800 0.336 0.000 2.331 236 Q HA 0.185 4.525 4.340 -0.001 0.000 0.272 236 Q C -1.512 174.182 176.000 -0.511 0.000 1.062 236 Q CA -0.722 55.050 55.803 -0.050 0.000 0.806 236 Q CB 2.413 31.115 28.738 -0.060 0.000 1.312 236 Q HN 0.583 nan 8.270 nan 0.000 0.431 237 Q N 3.397 122.566 119.800 -1.050 0.000 2.288 237 Q HA 0.235 4.574 4.340 -0.001 0.000 0.258 237 Q C -1.132 174.447 176.000 -0.701 0.000 0.957 237 Q CA 0.087 55.263 55.803 -1.045 0.000 0.919 237 Q CB 0.536 28.709 28.738 -0.942 0.000 1.185 237 Q HN 0.624 nan 8.270 nan 0.000 0.408 238 F N 0.861 120.721 119.950 -0.151 0.000 2.229 238 F HA 0.132 4.659 4.527 -0.001 0.000 0.199 238 F C 0.741 176.416 175.800 -0.208 0.000 1.184 238 F CA -0.327 57.576 58.000 -0.162 0.000 1.216 238 F CB 0.016 38.954 39.000 -0.104 0.000 1.633 238 F HN 0.582 nan 8.300 nan 0.000 0.431 239 D N 0.897 121.319 120.400 0.038 0.000 2.896 239 D HA 0.213 4.852 4.640 -0.001 0.000 0.240 239 D C -1.241 174.928 176.300 -0.219 0.000 1.193 239 D CA -0.075 53.860 54.000 -0.108 0.000 0.983 239 D CB -1.099 39.644 40.800 -0.096 0.000 1.074 239 D HN 0.541 nan 8.370 nan 0.000 0.496 240 N N -2.391 116.149 118.700 -0.266 0.000 2.927 240 N HA 0.271 5.011 4.740 -0.001 0.000 0.248 240 N C -0.871 174.494 175.510 -0.243 0.000 1.443 240 N CA -0.962 51.802 53.050 -0.478 0.000 0.870 240 N CB 0.907 38.685 38.487 -1.182 0.000 1.444 240 N HN -0.179 nan 8.380 nan 0.000 0.519 241 S N -0.524 115.062 115.700 -0.189 0.000 2.552 241 S HA 0.145 4.614 4.470 -0.001 0.000 0.246 241 S C -0.583 174.214 174.600 0.328 0.000 1.019 241 S CA -0.519 57.734 58.200 0.089 0.000 1.045 241 S CB -0.548 62.700 63.200 0.080 0.000 0.784 241 S HN 0.507 nan 8.310 nan 0.000 0.453 242 W N 0.901 122.326 121.300 0.208 0.000 3.305 242 W HA 0.223 4.882 4.660 -0.001 0.000 0.392 242 W C 1.701 178.398 176.519 0.296 0.000 1.121 242 W CA -1.906 55.557 57.345 0.196 0.000 1.909 242 W CB -1.836 27.716 29.460 0.153 0.000 1.065 242 W HN 0.499 nan 8.180 nan 0.000 0.714 243 C N -0.867 118.701 119.300 0.447 0.000 2.411 243 C HA 0.045 4.504 4.460 -0.001 0.000 0.279 243 C C 2.689 177.739 174.990 0.100 0.000 1.288 243 C CA 1.161 60.341 59.018 0.269 0.000 1.764 243 C CB -1.391 26.390 27.740 0.068 0.000 1.974 243 C HN 0.293 nan 8.230 nan 0.000 0.498 244 A N 1.593 124.450 122.820 0.062 0.000 1.968 244 A HA 0.270 4.590 4.320 -0.001 0.000 0.217 244 A C 2.478 180.029 177.584 -0.056 0.000 1.169 244 A CA 1.763 53.779 52.037 -0.035 0.000 0.638 244 A CB -1.380 17.606 19.000 -0.024 0.000 0.812 244 A HN 0.667 nan 8.150 nan 0.000 0.446 245 G N -1.114 107.666 108.800 -0.032 0.000 2.402 245 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.216 245 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.216 245 G C 1.334 176.153 174.900 -0.135 0.000 1.162 245 G CA 0.992 45.987 45.100 -0.176 0.000 0.777 245 G HN 0.412 nan 8.290 nan 0.000 0.539 246 F N 1.768 121.766 119.950 0.081 0.000 2.134 246 F HA -0.067 4.460 4.527 -0.001 0.000 0.299 246 F C 3.113 179.026 175.800 0.189 0.000 1.097 246 F CA 1.608 59.710 58.000 0.170 0.000 1.264 246 F CB -0.269 38.814 39.000 0.140 0.000 1.001 246 F HN 0.082 nan 8.300 nan 0.000 0.479 247 S N -0.184 115.633 115.700 0.195 0.000 2.357 247 S HA -0.153 4.316 4.470 -0.001 0.000 0.221 247 S C 2.071 176.654 174.600 -0.028 0.000 1.031 247 S CA 1.125 59.389 58.200 0.107 0.000 0.982 247 S CB -0.348 62.790 63.200 -0.102 0.000 0.853 247 S HN 0.277 nan 8.310 nan 0.000 0.458 248 M N 1.226 120.712 119.600 -0.190 0.000 2.108 248 M HA -0.137 4.342 4.480 -0.001 0.000 0.261 248 M C 2.469 178.657 176.300 -0.186 0.000 1.066 248 M CA 1.527 56.626 55.300 -0.336 0.000 1.107 248 M CB -0.568 31.846 32.600 -0.310 0.000 1.356 248 M HN 0.414 nan 8.290 nan 0.000 0.406 249 A N 0.201 122.973 122.820 -0.079 0.000 1.898 249 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 249 A C 2.342 179.904 177.584 -0.038 0.000 1.181 249 A CA 1.817 53.841 52.037 -0.022 0.000 0.620 249 A CB -0.853 18.173 19.000 0.044 0.000 0.819 249 A HN 0.499 nan 8.150 nan 0.000 0.442 250 A N -0.305 122.521 122.820 0.011 0.000 1.898 250 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 250 A C 2.163 179.700 177.584 -0.080 0.000 1.181 250 A CA 1.429 53.383 52.037 -0.139 0.000 0.620 250 A CB -0.558 18.360 19.000 -0.136 0.000 0.819 250 A HN 0.460 nan 8.150 nan 0.000 0.442 251 L N -0.737 120.516 121.223 0.050 0.000 2.027 251 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 251 L C 2.583 179.452 176.870 -0.001 0.000 1.074 251 L CA 1.049 55.941 54.840 0.087 0.000 0.745 251 L CB -0.559 41.511 42.059 0.020 0.000 0.898 251 L HN 0.351 nan 8.230 nan 0.000 0.433 252 L N -0.361 120.776 121.223 -0.144 0.000 2.017 252 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 252 L C 2.451 179.207 176.870 -0.190 0.000 1.073 252 L CA 1.076 55.733 54.840 -0.306 0.000 0.745 252 L CB -0.676 40.846 42.059 -0.896 0.000 0.894 252 L HN 0.344 nan 8.230 nan 0.000 0.432 253 N N 0.220 118.859 118.700 -0.102 0.000 2.094 253 N HA -0.193 4.547 4.740 -0.001 0.000 0.191 253 N C 1.814 177.313 175.510 -0.018 0.000 1.023 253 N CA 1.651 54.719 53.050 0.030 0.000 0.857 253 N CB -0.317 38.160 38.487 -0.016 0.000 1.013 253 N HN 0.361 nan 8.380 nan 0.000 0.426 254 A N 0.360 123.151 122.820 -0.047 0.000 1.873 254 A HA -0.134 4.185 4.320 -0.001 0.000 0.215 254 A C 2.376 179.989 177.584 0.049 0.000 1.186 254 A CA 2.409 54.456 52.037 0.015 0.000 0.616 254 A CB -1.122 17.962 19.000 0.140 0.000 0.823 254 A HN 0.518 nan 8.150 nan 0.000 0.442 255 T N -2.719 111.866 114.554 0.051 0.000 3.043 255 T HA 0.061 4.410 4.350 -0.001 0.000 0.263 255 T C 1.521 176.247 174.700 0.044 0.000 1.094 255 T CA 1.321 63.452 62.100 0.051 0.000 1.127 255 T CB -0.155 68.746 68.868 0.056 0.000 0.905 255 T HN 0.472 nan 8.240 nan 0.000 0.490 256 K N 0.934 121.363 120.400 0.049 0.000 2.404 256 K HA 0.170 4.490 4.320 -0.001 0.000 0.194 256 K C 0.479 177.116 176.600 0.062 0.000 1.023 256 K CA 0.017 56.346 56.287 0.071 0.000 1.094 256 K CB -0.032 32.548 32.500 0.133 0.000 0.841 256 K HN 0.246 nan 8.250 nan 0.000 0.523 257 N N 1.727 120.454 118.700 0.045 0.000 2.688 257 N HA -0.175 4.565 4.740 -0.001 0.000 0.258 257 N C -1.125 174.405 175.510 0.034 0.000 1.016 257 N CA 1.085 54.153 53.050 0.030 0.000 0.747 257 N CB -1.008 37.493 38.487 0.024 0.000 0.895 257 N HN 0.282 nan 8.380 nan 0.000 0.543 258 T N -1.131 113.453 114.554 0.050 0.000 2.716 258 T HA 0.582 4.931 4.350 -0.001 0.000 0.286 258 T C -0.381 174.343 174.700 0.040 0.000 1.052 258 T CA 0.192 62.323 62.100 0.052 0.000 1.024 258 T CB 0.883 69.803 68.868 0.087 0.000 1.349 258 T HN 0.263 nan 8.240 nan 0.000 0.525 259 D N -0.934 119.483 120.400 0.028 0.000 2.562 259 D HA 0.112 4.751 4.640 -0.001 0.000 0.246 259 D C 1.252 177.560 176.300 0.014 0.000 1.347 259 D CA 0.463 54.468 54.000 0.008 0.000 0.800 259 D CB -0.418 40.373 40.800 -0.016 0.000 1.111 259 D HN 0.547 nan 8.370 nan 0.000 0.508 260 T N -3.217 111.341 114.554 0.006 0.000 3.051 260 T HA 0.128 4.477 4.350 -0.001 0.000 0.255 260 T C 0.654 175.301 174.700 -0.090 0.000 1.085 260 T CA 0.010 62.071 62.100 -0.064 0.000 1.109 260 T CB -0.580 68.208 68.868 -0.134 0.000 0.921 260 T HN -0.005 nan 8.240 nan 0.000 0.488 261 Y N 3.888 124.187 120.300 -0.001 0.000 2.480 261 Y HA 0.394 4.944 4.550 -0.001 0.000 0.338 261 Y C 0.806 176.691 175.900 -0.025 0.000 1.220 261 Y CA -0.185 57.916 58.100 0.002 0.000 1.430 261 Y CB 0.388 38.861 38.460 0.022 0.000 1.311 261 Y HN 0.534 nan 8.280 nan 0.000 0.575 262 N N -0.727 118.034 118.700 0.102 0.000 2.598 262 N HA 0.521 5.260 4.740 -0.001 0.000 0.263 262 N C -0.358 175.071 175.510 -0.135 0.000 1.254 262 N CA -0.382 52.669 53.050 0.002 0.000 0.863 262 N CB 0.965 39.466 38.487 0.022 0.000 1.586 262 N HN 0.497 nan 8.380 nan 0.000 0.491 263 A N -0.019 122.599 122.820 -0.337 0.000 1.877 263 A HA -0.266 4.054 4.320 -0.001 0.000 0.216 263 A C 1.850 179.106 177.584 -0.546 0.000 1.186 263 A CA 1.825 53.515 52.037 -0.577 0.000 0.620 263 A CB -1.444 16.728 19.000 -1.381 0.000 0.822 263 A HN 0.904 nan 8.150 nan 0.000 0.443 264 H N -0.091 118.698 119.070 -0.467 0.000 2.352 264 H HA -0.158 4.398 4.556 -0.001 0.000 0.299 264 H C 1.201 176.243 175.328 -0.476 0.000 1.097 264 H CA 2.043 57.715 56.048 -0.626 0.000 1.311 264 H CB -0.137 29.530 29.762 -0.158 0.000 1.377 264 H HN 0.384 nan 8.280 nan 0.000 0.504 265 D N 0.409 120.663 120.400 -0.244 0.000 2.162 265 D HA -0.040 4.600 4.640 -0.001 0.000 0.203 265 D C 2.597 178.747 176.300 -0.249 0.000 0.967 265 D CA 0.566 54.457 54.000 -0.181 0.000 0.840 265 D CB -0.064 40.720 40.800 -0.026 0.000 0.972 265 D HN 0.450 nan 8.370 nan 0.000 0.482 266 I N 0.523 120.909 120.570 -0.306 0.000 2.142 266 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 266 I C 2.169 178.009 176.117 -0.462 0.000 1.078 266 I CA 0.804 61.837 61.300 -0.446 0.000 1.343 266 I CB -0.199 37.451 38.000 -0.582 0.000 1.046 266 I HN 0.001 nan 8.210 nan 0.000 0.405 267 M N 0.124 119.384 119.600 -0.566 0.000 2.149 267 M HA -0.207 4.272 4.480 -0.001 0.000 0.261 267 M C 2.338 178.442 176.300 -0.326 0.000 1.064 267 M CA 1.614 56.613 55.300 -0.502 0.000 1.102 267 M CB -1.553 30.423 32.600 -1.039 0.000 1.369 267 M HN 0.150 nan 8.290 nan 0.000 0.408 268 R N 0.567 120.786 120.500 -0.468 0.000 2.096 268 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 268 R C 1.964 178.188 176.300 -0.126 0.000 1.127 268 R CA 2.128 58.058 56.100 -0.283 0.000 0.968 268 R CB -1.194 28.899 30.300 -0.345 0.000 0.861 268 R HN 0.354 nan 8.270 nan 0.000 0.440 269 T N 1.089 115.570 114.554 -0.121 0.000 2.746 269 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 269 T C 1.674 176.341 174.700 -0.054 0.000 1.039 269 T CA 1.578 63.662 62.100 -0.027 0.000 1.142 269 T CB -0.149 68.777 68.868 0.097 0.000 0.866 269 T HN 0.167 nan 8.240 nan 0.000 0.444 270 L N -1.052 120.094 121.223 -0.129 0.000 2.156 270 L HA 0.025 4.364 4.340 -0.001 0.000 0.208 270 L C 0.385 176.962 176.870 -0.488 0.000 1.095 270 L CA 1.072 55.742 54.840 -0.282 0.000 0.770 270 L CB -0.113 41.742 42.059 -0.339 0.000 0.914 270 L HN 0.298 nan 8.230 nan 0.000 0.439 271 Y N -0.645 119.622 120.300 -0.054 0.000 2.562 271 Y HA 0.245 4.795 4.550 -0.001 0.000 0.363 271 Y C -1.559 174.322 175.900 -0.032 0.000 0.991 271 Y CA -2.174 55.911 58.100 -0.026 0.000 1.121 271 Y CB 0.147 38.591 38.460 -0.026 0.000 1.159 271 Y HN -0.048 nan 8.280 nan 0.000 0.651 272 P HA -0.130 nan 4.420 nan 0.000 0.223 272 P C 0.685 178.019 177.300 0.056 0.000 1.151 272 P CA 1.463 64.585 63.100 0.036 0.000 0.787 272 P CB 0.674 32.381 31.700 0.012 0.000 0.788 273 E N -0.580 119.668 120.200 0.080 0.000 2.472 273 E HA 0.104 4.453 4.350 -0.001 0.000 0.196 273 E C 0.537 177.187 176.600 0.083 0.000 1.033 273 E CA -0.111 56.332 56.400 0.072 0.000 0.886 273 E CB 0.217 29.955 29.700 0.064 0.000 0.944 273 E HN 0.125 nan 8.360 nan 0.000 0.492 274 V N 2.927 122.907 119.914 0.110 0.000 2.637 274 V HA 0.006 4.125 4.120 -0.001 0.000 0.296 274 V C 0.920 177.057 176.094 0.071 0.000 1.046 274 V CA -0.343 62.011 62.300 0.090 0.000 1.066 274 V CB 1.119 32.994 31.823 0.087 0.000 0.968 274 V HN 0.183 nan 8.190 nan 0.000 0.483 275 S N 2.682 118.419 115.700 0.062 0.000 2.568 275 S HA 0.055 4.525 4.470 -0.001 0.000 0.282 275 S C 1.025 175.674 174.600 0.083 0.000 1.338 275 S CA 0.061 58.299 58.200 0.064 0.000 1.045 275 S CB 0.934 64.166 63.200 0.053 0.000 0.873 275 S HN 0.782 nan 8.310 nan 0.000 0.516 276 E N 1.322 121.579 120.200 0.094 0.000 2.070 276 E HA -0.249 4.101 4.350 -0.001 0.000 0.197 276 E C 2.136 178.819 176.600 0.139 0.000 1.004 276 E CA 2.090 58.571 56.400 0.135 0.000 0.805 276 E CB -0.419 29.358 29.700 0.128 0.000 0.744 276 E HN 0.873 nan 8.360 nan 0.000 0.451 277 Q N -0.221 119.635 119.800 0.094 0.000 2.112 277 Q HA -0.203 4.136 4.340 -0.001 0.000 0.206 277 Q C 0.917 176.962 176.000 0.074 0.000 0.987 277 Q CA 1.942 57.789 55.803 0.074 0.000 0.858 277 Q CB -0.043 28.723 28.738 0.048 0.000 0.905 277 Q HN 0.298 nan 8.270 nan 0.000 0.420 278 D N -0.034 120.409 120.400 0.072 0.000 2.348 278 D HA -0.056 4.584 4.640 -0.001 0.000 0.211 278 D C 1.684 178.033 176.300 0.082 0.000 0.998 278 D CA 0.081 54.115 54.000 0.057 0.000 0.873 278 D CB 0.127 40.949 40.800 0.037 0.000 0.925 278 D HN 0.218 nan 8.370 nan 0.000 0.524 279 L N 1.390 122.705 121.223 0.152 0.000 2.079 279 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 279 L C -0.976 176.184 176.870 0.482 0.000 1.081 279 L CA 1.857 56.839 54.840 0.237 0.000 0.752 279 L CB -1.125 41.094 42.059 0.266 0.000 0.896 279 L HN -0.067 nan 8.230 nan 0.000 0.433 280 P HA -0.106 nan 4.420 nan 0.000 0.221 280 P C 0.751 178.022 177.300 -0.048 0.000 1.145 280 P CA 1.230 64.307 63.100 -0.038 0.000 0.795 280 P CB -0.111 31.471 31.700 -0.196 0.000 0.775 281 N N -1.790 116.931 118.700 0.036 0.000 2.412 281 N HA -0.008 4.732 4.740 -0.001 0.000 0.184 281 N C -0.085 175.425 175.510 0.000 0.000 1.101 281 N CA 0.255 53.302 53.050 -0.004 0.000 0.881 281 N CB -0.458 38.021 38.487 -0.014 0.000 0.969 281 N HN 0.151 nan 8.380 nan 0.000 0.459 282 C N 1.654 120.964 119.300 0.018 0.000 2.499 282 C HA 0.667 5.127 4.460 -0.001 0.000 0.386 282 C C 1.213 176.212 174.990 0.016 0.000 1.293 282 C CA -1.006 57.886 59.018 -0.211 0.000 1.884 282 C CB -0.294 27.004 27.740 -0.737 0.000 2.509 282 C HN 0.340 nan 8.230 nan 0.000 0.566 283 A N 3.481 126.290 122.820 -0.019 0.000 2.624 283 A HA 0.915 5.234 4.320 -0.001 0.000 0.267 283 A C -0.130 177.494 177.584 0.067 0.000 1.282 283 A CA -0.324 51.739 52.037 0.043 0.000 0.934 283 A CB 0.562 19.532 19.000 -0.051 0.000 1.510 283 A HN 0.725 nan 8.150 nan 0.000 0.477 284 T N 0.507 115.044 114.554 -0.029 0.000 2.848 284 T HA 0.583 4.933 4.350 -0.001 0.000 0.285 284 T C -1.081 173.564 174.700 -0.092 0.000 0.995 284 T CA 0.031 62.157 62.100 0.044 0.000 0.970 284 T CB 0.516 69.426 68.868 0.070 0.000 0.976 284 T HN 0.310 nan 8.240 nan 0.000 0.441 285 F N 2.732 122.751 119.950 0.115 0.000 2.379 285 F HA 0.366 4.892 4.527 -0.001 0.000 0.332 285 F C -1.345 174.495 175.800 0.068 0.000 1.096 285 F CA -2.318 55.733 58.000 0.085 0.000 1.105 285 F CB 0.642 39.683 39.000 0.069 0.000 1.189 285 F HN 0.379 nan 8.300 nan 0.000 0.515 286 P HA -0.211 nan 4.420 nan 0.000 0.216 286 P C 0.993 178.380 177.300 0.144 0.000 1.154 286 P CA 1.738 64.928 63.100 0.150 0.000 0.865 286 P CB 0.100 31.839 31.700 0.066 0.000 0.789 287 N N -1.007 117.778 118.700 0.140 0.000 2.060 287 N HA -0.216 4.523 4.740 -0.001 0.000 0.195 287 N C 1.743 177.316 175.510 0.104 0.000 1.028 287 N CA 1.422 54.527 53.050 0.090 0.000 0.861 287 N CB -0.430 38.080 38.487 0.038 0.000 1.029 287 N HN 0.314 nan 8.380 nan 0.000 0.428 288 Q N -0.695 119.193 119.800 0.147 0.000 2.245 288 Q HA 0.047 4.386 4.340 -0.001 0.000 0.201 288 Q C 1.860 177.965 176.000 0.175 0.000 0.955 288 Q CA 0.737 56.620 55.803 0.133 0.000 0.870 288 Q CB 0.047 28.866 28.738 0.136 0.000 0.945 288 Q HN 0.477 nan 8.270 nan 0.000 0.461 289 M N 0.071 119.784 119.600 0.189 0.000 2.086 289 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 289 M C 2.007 178.468 176.300 0.268 0.000 1.067 289 M CA 1.553 57.004 55.300 0.251 0.000 1.116 289 M CB -0.198 32.544 32.600 0.237 0.000 1.348 289 M HN 0.200 nan 8.290 nan 0.000 0.407 290 I N -0.405 120.266 120.570 0.168 0.000 2.286 290 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 290 I C 2.360 178.520 176.117 0.071 0.000 1.104 290 I CA 0.892 62.248 61.300 0.092 0.000 1.397 290 I CB -0.475 37.571 38.000 0.077 0.000 1.072 290 I HN 0.235 nan 8.210 nan 0.000 0.417 291 E N 0.215 120.467 120.200 0.088 0.000 2.150 291 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 291 E C 1.941 178.586 176.600 0.074 0.000 0.985 291 E CA 1.236 57.673 56.400 0.061 0.000 0.814 291 E CB -0.389 29.339 29.700 0.047 0.000 0.752 291 E HN 0.537 nan 8.360 nan 0.000 0.466 292 Y N 1.196 121.527 120.300 0.051 0.000 2.220 292 Y HA -0.061 4.488 4.550 -0.001 0.000 0.291 292 Y C 2.293 178.249 175.900 0.092 0.000 1.129 292 Y CA 1.678 59.818 58.100 0.067 0.000 1.161 292 Y CB -0.523 37.982 38.460 0.075 0.000 0.997 292 Y HN 0.035 nan 8.280 nan 0.000 0.522 293 G N 0.796 109.672 108.800 0.126 0.000 2.514 293 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.217 293 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.217 293 G C 1.793 176.616 174.900 -0.129 0.000 1.198 293 G CA 1.090 46.177 45.100 -0.022 0.000 0.780 293 G HN 0.245 nan 8.290 nan 0.000 0.565 294 K N 0.869 121.212 120.400 -0.095 0.000 2.071 294 K HA -0.227 4.093 4.320 -0.001 0.000 0.217 294 K C 2.968 179.502 176.600 -0.111 0.000 1.054 294 K CA 2.050 58.287 56.287 -0.084 0.000 0.937 294 K CB -0.737 31.734 32.500 -0.048 0.000 0.719 294 K HN 0.527 nan 8.250 nan 0.000 0.454 295 S N 0.679 116.281 115.700 -0.163 0.000 2.469 295 S HA -0.095 4.374 4.470 -0.001 0.000 0.238 295 S C 1.456 175.940 174.600 -0.192 0.000 0.998 295 S CA 0.770 58.864 58.200 -0.177 0.000 0.957 295 S CB 0.040 63.115 63.200 -0.208 0.000 0.764 295 S HN 0.219 nan 8.310 nan 0.000 0.514 296 Q N 0.654 120.312 119.800 -0.236 0.000 2.280 296 Q HA 0.327 4.667 4.340 -0.001 0.000 0.201 296 Q C 1.158 177.124 176.000 -0.056 0.000 0.890 296 Q CA 0.509 56.235 55.803 -0.128 0.000 0.947 296 Q CB 0.153 28.795 28.738 -0.159 0.000 1.081 296 Q HN 0.754 nan 8.270 nan 0.000 0.502 297 G N 1.717 110.476 108.800 -0.069 0.000 2.149 297 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.235 297 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.235 297 G C -0.189 174.684 174.900 -0.046 0.000 1.018 297 G CA -0.207 44.868 45.100 -0.042 0.000 0.728 297 G HN 0.044 nan 8.290 nan 0.000 0.508 298 R N 0.135 120.590 120.500 -0.074 0.000 2.599 298 R HA 0.459 4.799 4.340 -0.001 0.000 0.295 298 R C -1.278 174.953 176.300 -0.115 0.000 0.963 298 R CA -1.046 54.996 56.100 -0.097 0.000 0.883 298 R CB 1.532 31.751 30.300 -0.136 0.000 1.171 298 R HN 0.203 nan 8.270 nan 0.000 0.450 299 D N 3.271 123.617 120.400 -0.090 0.000 2.380 299 D HA 0.196 4.836 4.640 -0.001 0.000 0.230 299 D C -0.309 175.942 176.300 -0.081 0.000 1.154 299 D CA -0.366 53.598 54.000 -0.060 0.000 0.859 299 D CB 0.542 41.336 40.800 -0.010 0.000 1.045 299 D HN 0.220 nan 8.370 nan 0.000 0.495 300 I N 5.295 125.788 120.570 -0.128 0.000 2.359 300 I HA 0.222 4.391 4.170 -0.001 0.000 0.294 300 I C 0.424 176.536 176.117 -0.008 0.000 0.987 300 I CA -0.669 60.506 61.300 -0.208 0.000 1.225 300 I CB 0.958 38.760 38.000 -0.330 0.000 1.366 300 I HN 0.466 nan 8.210 nan 0.000 0.466 301 H N 4.867 123.918 119.070 -0.033 0.000 2.637 301 H HA 0.359 4.915 4.556 -0.001 0.000 0.363 301 H C -1.618 173.770 175.328 0.100 0.000 1.131 301 H CA -0.845 55.226 56.048 0.039 0.000 1.183 301 H CB 1.573 31.345 29.762 0.016 0.000 1.637 301 H HN 0.516 nan 8.280 nan 0.000 0.531 302 Y N 2.019 122.390 120.300 0.120 0.000 2.319 302 Y HA 0.204 4.753 4.550 -0.001 0.000 0.328 302 Y C -0.170 175.810 175.900 0.133 0.000 1.133 302 Y CA -0.242 57.914 58.100 0.094 0.000 1.265 302 Y CB 1.105 39.629 38.460 0.107 0.000 1.218 302 Y HN 0.759 nan 8.280 nan 0.000 0.508 303 Q N 5.210 124.615 119.800 -0.658 0.000 2.292 303 Q HA 0.294 4.633 4.340 -0.001 0.000 0.270 303 Q C -1.318 174.225 176.000 -0.761 0.000 1.024 303 Q CA -0.718 54.795 55.803 -0.484 0.000 0.768 303 Q CB 1.174 29.809 28.738 -0.172 0.000 1.250 303 Q HN 0.776 nan 8.270 nan 0.000 0.447 304 E N 1.876 121.776 120.200 -0.500 0.000 2.392 304 E HA 0.450 4.799 4.350 -0.001 0.000 0.264 304 E C 0.237 176.746 176.600 -0.151 0.000 1.024 304 E CA 0.745 57.012 56.400 -0.222 0.000 0.903 304 E CB 0.782 30.512 29.700 0.049 0.000 0.963 304 E HN 0.937 nan 8.360 nan 0.000 0.432 305 G N 0.524 109.270 108.800 -0.091 0.000 2.685 305 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.387 305 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.387 305 G C -0.620 174.051 174.900 -0.382 0.000 1.324 305 G CA -0.695 44.306 45.100 -0.165 0.000 0.878 305 G HN 0.440 nan 8.290 nan 0.000 0.527 306 V N 2.889 122.474 119.914 -0.549 0.000 2.498 306 V HA 0.496 4.615 4.120 -0.001 0.000 0.279 306 V C -1.035 174.739 176.094 -0.533 0.000 1.048 306 V CA -0.528 61.200 62.300 -0.953 0.000 0.967 306 V CB 1.217 32.450 31.823 -0.984 0.000 0.988 306 V HN 0.782 nan 8.190 nan 0.000 0.473 307 P HA 0.174 nan 4.420 nan 0.000 0.275 307 P C -0.089 177.109 177.300 -0.170 0.000 1.227 307 P CA -0.162 62.816 63.100 -0.203 0.000 0.781 307 P CB 0.823 32.470 31.700 -0.089 0.000 0.906 308 S N 2.212 117.856 115.700 -0.093 0.000 2.580 308 S HA -0.055 4.414 4.470 -0.001 0.000 0.266 308 S C 1.169 175.792 174.600 0.038 0.000 1.354 308 S CA -0.279 57.904 58.200 -0.029 0.000 1.008 308 S CB 0.000 63.196 63.200 -0.007 0.000 0.898 308 S HN 0.530 nan 8.310 nan 0.000 0.555 309 Y N 2.324 122.599 120.300 -0.041 0.000 2.165 309 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 309 Y C 2.044 177.950 175.900 0.010 0.000 1.155 309 Y CA 2.373 60.471 58.100 -0.004 0.000 1.164 309 Y CB -0.586 37.876 38.460 0.003 0.000 0.978 309 Y HN 0.695 nan 8.280 nan 0.000 0.513 310 N N 0.325 119.077 118.700 0.086 0.000 2.120 310 N HA -0.217 4.523 4.740 -0.001 0.000 0.188 310 N C 1.895 177.376 175.510 -0.047 0.000 1.024 310 N CA 1.596 54.645 53.050 -0.002 0.000 0.852 310 N CB -0.628 37.885 38.487 0.042 0.000 1.003 310 N HN 0.595 nan 8.380 nan 0.000 0.424 311 Q N 0.638 120.423 119.800 -0.026 0.000 2.050 311 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 311 Q C 1.767 177.745 176.000 -0.035 0.000 0.980 311 Q CA 1.247 57.036 55.803 -0.023 0.000 0.840 311 Q CB 0.094 28.822 28.738 -0.016 0.000 0.898 311 Q HN 0.098 nan 8.270 nan 0.000 0.424 312 V N 1.185 121.067 119.914 -0.054 0.000 2.332 312 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 312 V C 1.851 177.889 176.094 -0.094 0.000 1.055 312 V CA 2.248 64.515 62.300 -0.054 0.000 1.038 312 V CB -0.734 31.064 31.823 -0.042 0.000 0.651 312 V HN 0.503 nan 8.190 nan 0.000 0.450 313 D N -0.826 119.466 120.400 -0.180 0.000 2.104 313 D HA -0.247 4.393 4.640 -0.001 0.000 0.194 313 D C 2.278 178.544 176.300 -0.058 0.000 0.994 313 D CA 1.526 55.435 54.000 -0.151 0.000 0.830 313 D CB -0.132 40.530 40.800 -0.229 0.000 0.959 313 D HN 0.394 nan 8.370 nan 0.000 0.452 314 Q N 0.243 120.016 119.800 -0.046 0.000 2.050 314 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 314 Q C 2.406 178.403 176.000 -0.005 0.000 0.980 314 Q CA 1.136 56.929 55.803 -0.016 0.000 0.840 314 Q CB -0.388 28.344 28.738 -0.010 0.000 0.898 314 Q HN 0.423 nan 8.270 nan 0.000 0.424 315 L N 0.336 121.557 121.223 -0.004 0.000 2.017 315 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 315 L C 2.635 179.511 176.870 0.009 0.000 1.073 315 L CA 1.777 56.623 54.840 0.009 0.000 0.745 315 L CB -0.782 41.286 42.059 0.016 0.000 0.894 315 L HN 0.218 nan 8.230 nan 0.000 0.432 316 T N -0.511 114.041 114.554 -0.003 0.000 2.684 316 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 316 T C 1.915 176.616 174.700 0.000 0.000 1.036 316 T CA 1.410 63.507 62.100 -0.005 0.000 1.148 316 T CB -0.140 68.711 68.868 -0.029 0.000 0.863 316 T HN 0.243 nan 8.240 nan 0.000 0.436 317 K N 0.635 121.035 120.400 0.000 0.000 2.209 317 K HA -0.075 4.245 4.320 -0.001 0.000 0.204 317 K C 1.500 178.108 176.600 0.012 0.000 1.048 317 K CA 1.072 57.365 56.287 0.009 0.000 0.940 317 K CB 0.010 32.520 32.500 0.016 0.000 0.729 317 K HN 0.205 nan 8.250 nan 0.000 0.451 318 D N 0.265 120.673 120.400 0.013 0.000 2.349 318 D HA -0.045 4.594 4.640 -0.001 0.000 0.224 318 D C -0.183 176.129 176.300 0.020 0.000 1.029 318 D CA 0.303 54.312 54.000 0.016 0.000 0.879 318 D CB -0.083 40.727 40.800 0.016 0.000 0.906 318 D HN 0.071 nan 8.370 nan 0.000 0.528 319 N N -0.093 118.621 118.700 0.023 0.000 2.758 319 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 319 N C -1.382 174.151 175.510 0.038 0.000 1.076 319 N CA 0.219 53.288 53.050 0.032 0.000 0.696 319 N CB -1.144 37.361 38.487 0.030 0.000 0.979 319 N HN -0.076 nan 8.380 nan 0.000 0.550 320 V N -0.091 119.845 119.914 0.037 0.000 2.417 320 V HA 0.763 4.882 4.120 -0.001 0.000 0.291 320 V C 1.272 177.403 176.094 0.062 0.000 1.024 320 V CA -0.287 62.038 62.300 0.042 0.000 0.861 320 V CB 1.635 33.475 31.823 0.029 0.000 0.985 320 V HN 0.321 nan 8.190 nan 0.000 0.436 321 G N 4.359 113.221 108.800 0.103 0.000 2.400 321 G HA2 0.718 4.678 3.960 -0.001 0.000 0.301 321 G HA3 0.718 4.678 3.960 -0.001 0.000 0.301 321 G C -0.861 174.151 174.900 0.187 0.000 1.154 321 G CA -0.448 44.742 45.100 0.149 0.000 0.852 321 G HN 0.620 nan 8.290 nan 0.000 0.511 322 I N 1.339 121.993 120.570 0.140 0.000 2.466 322 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 322 I C -0.051 176.109 176.117 0.072 0.000 1.026 322 I CA -0.517 60.860 61.300 0.128 0.000 1.078 322 I CB 2.278 40.338 38.000 0.100 0.000 1.249 322 I HN 0.404 nan 8.210 nan 0.000 0.429 323 M N 7.179 126.829 119.600 0.082 0.000 2.238 323 M HA 0.555 5.035 4.480 -0.001 0.000 0.350 323 M C -1.043 175.175 176.300 -0.137 0.000 1.138 323 M CA -0.370 54.881 55.300 -0.082 0.000 1.040 323 M CB 1.076 33.589 32.600 -0.145 0.000 1.639 323 M HN 0.457 nan 8.290 nan 0.000 0.451 324 I N 6.094 126.448 120.570 -0.361 0.000 2.416 324 I HA 0.167 4.337 4.170 -0.001 0.000 0.288 324 I C -0.696 175.113 176.117 -0.513 0.000 1.051 324 I CA -0.317 60.590 61.300 -0.655 0.000 1.375 324 I CB 0.583 37.857 38.000 -1.210 0.000 1.407 324 I HN 0.631 nan 8.210 nan 0.000 0.516 325 L N 6.911 127.867 121.223 -0.444 0.000 2.287 325 L HA 0.698 5.038 4.340 -0.001 0.000 0.287 325 L C 0.095 176.578 176.870 -0.645 0.000 1.022 325 L CA -0.383 54.162 54.840 -0.492 0.000 0.814 325 L CB 1.294 43.054 42.059 -0.499 0.000 1.217 325 L HN 0.664 nan 8.230 nan 0.000 0.420 326 A N 3.876 126.519 122.820 -0.296 0.000 2.384 326 A HA 0.811 5.130 4.320 -0.001 0.000 0.312 326 A C -1.058 176.773 177.584 0.413 0.000 1.113 326 A CA -0.523 51.532 52.037 0.030 0.000 0.779 326 A CB 2.335 21.303 19.000 -0.053 0.000 1.307 326 A HN 0.695 nan 8.150 nan 0.000 0.436 327 Q N 0.257 120.346 119.800 0.482 0.000 2.340 327 Q HA 0.521 4.860 4.340 -0.001 0.000 0.276 327 Q C -0.504 175.491 176.000 -0.008 0.000 1.048 327 Q CA -0.504 55.478 55.803 0.298 0.000 0.832 327 Q CB 2.013 30.828 28.738 0.128 0.000 1.373 327 Q HN 1.077 nan 8.270 nan 0.000 0.409 328 S N 0.661 116.140 115.700 -0.367 0.000 2.600 328 S HA 0.409 4.879 4.470 -0.001 0.000 0.265 328 S C 0.136 174.695 174.600 -0.069 0.000 1.325 328 S CA -0.684 57.219 58.200 -0.495 0.000 1.002 328 S CB 0.922 63.773 63.200 -0.581 0.000 0.921 328 S HN 0.407 nan 8.310 nan 0.000 0.554 329 V N 1.956 121.842 119.914 -0.046 0.000 2.607 329 V HA 0.390 4.509 4.120 -0.001 0.000 0.289 329 V C 0.732 176.850 176.094 0.039 0.000 1.053 329 V CA -0.518 61.816 62.300 0.057 0.000 0.996 329 V CB 1.373 33.211 31.823 0.025 0.000 0.995 329 V HN 0.993 nan 8.190 nan 0.000 0.476 330 S N 2.988 118.707 115.700 0.031 0.000 2.489 330 S HA 0.179 4.649 4.470 -0.001 0.000 0.277 330 S C 0.903 175.467 174.600 -0.060 0.000 1.230 330 S CA -0.625 57.498 58.200 -0.128 0.000 1.053 330 S CB 1.104 64.080 63.200 -0.373 0.000 0.955 330 S HN 0.719 nan 8.310 nan 0.000 0.488 331 Q N 2.771 122.538 119.800 -0.055 0.000 2.119 331 Q HA 0.021 4.360 4.340 -0.001 0.000 0.201 331 Q C 0.415 176.396 176.000 -0.032 0.000 0.972 331 Q CA 1.280 57.065 55.803 -0.030 0.000 0.847 331 Q CB -0.364 28.359 28.738 -0.025 0.000 0.903 331 Q HN 0.916 nan 8.270 nan 0.000 0.433 332 N N -2.816 115.855 118.700 -0.050 0.000 2.972 332 N HA 0.208 4.947 4.740 -0.001 0.000 0.262 332 N C -2.693 172.776 175.510 -0.069 0.000 1.478 332 N CA -1.634 51.390 53.050 -0.044 0.000 0.841 332 N CB 0.507 38.976 38.487 -0.030 0.000 1.512 332 N HN -0.387 nan 8.380 nan 0.000 0.548 333 P HA -0.041 nan 4.420 nan 0.000 0.222 333 P C -0.003 177.251 177.300 -0.077 0.000 1.142 333 P CA 1.111 64.171 63.100 -0.066 0.000 0.788 333 P CB 0.033 31.711 31.700 -0.037 0.000 0.767 334 N N -1.074 117.587 118.700 -0.066 0.000 2.336 334 N HA -0.023 4.716 4.740 -0.001 0.000 0.189 334 N C 0.059 175.524 175.510 -0.075 0.000 1.113 334 N CA 0.492 53.506 53.050 -0.060 0.000 0.858 334 N CB -0.199 38.264 38.487 -0.040 0.000 0.970 334 N HN 0.153 nan 8.380 nan 0.000 0.471 335 D N 1.695 122.032 120.400 -0.106 0.000 2.396 335 D HA 0.241 4.881 4.640 -0.001 0.000 0.225 335 D C -2.569 173.629 176.300 -0.170 0.000 1.121 335 D CA -2.220 51.713 54.000 -0.112 0.000 0.853 335 D CB 1.199 41.937 40.800 -0.104 0.000 1.043 335 D HN -0.074 nan 8.370 nan 0.000 0.500 336 P HA -0.013 nan 4.420 nan 0.000 0.261 336 P C -0.316 176.927 177.300 -0.094 0.000 1.183 336 P CA 0.166 63.205 63.100 -0.102 0.000 0.761 336 P CB 0.208 31.887 31.700 -0.034 0.000 0.785 337 H N 2.599 121.655 119.070 -0.022 0.000 2.928 337 H HA 0.100 4.656 4.556 -0.001 0.000 0.338 337 H C 0.363 175.691 175.328 -0.000 0.000 1.047 337 H CA 0.456 56.487 56.048 -0.028 0.000 1.435 337 H CB 0.231 29.981 29.762 -0.020 0.000 1.428 337 H HN 0.307 nan 8.280 nan 0.000 0.590 338 L N 2.481 123.782 121.223 0.130 0.000 2.296 338 L HA 0.387 4.726 4.340 -0.001 0.000 0.286 338 L C 1.128 178.162 176.870 0.273 0.000 1.023 338 L CA -0.786 54.152 54.840 0.163 0.000 0.812 338 L CB 1.626 43.778 42.059 0.155 0.000 1.223 338 L HN 0.572 nan 8.230 nan 0.000 0.421 339 G N 0.421 109.377 108.800 0.260 0.000 2.389 339 G HA2 0.501 4.460 3.960 -0.001 0.000 0.317 339 G HA3 0.501 4.460 3.960 -0.001 0.000 0.317 339 G C -1.560 173.543 174.900 0.339 0.000 1.137 339 G CA -0.095 45.182 45.100 0.296 0.000 0.870 339 G HN 0.626 nan 8.290 nan 0.000 0.496 340 H N -0.205 118.930 119.070 0.109 0.000 2.954 340 H HA 0.660 5.215 4.556 -0.001 0.000 0.361 340 H C -0.641 174.546 175.328 -0.236 0.000 1.122 340 H CA -0.106 55.854 56.048 -0.148 0.000 1.217 340 H CB 1.786 31.225 29.762 -0.538 0.000 1.776 340 H HN 0.738 nan 8.280 nan 0.000 0.533 341 A N 4.083 126.573 122.820 -0.550 0.000 2.324 341 A HA 0.743 5.062 4.320 -0.001 0.000 0.330 341 A C -1.399 175.709 177.584 -0.794 0.000 1.165 341 A CA -0.428 51.290 52.037 -0.533 0.000 0.813 341 A CB 0.557 19.389 19.000 -0.280 0.000 1.197 341 A HN 0.465 nan 8.150 nan 0.000 0.484 342 L N 0.143 120.979 121.223 -0.646 0.000 2.322 342 L HA 0.856 5.196 4.340 -0.001 0.000 0.252 342 L C 0.142 176.797 176.870 -0.359 0.000 1.055 342 L CA -0.392 54.092 54.840 -0.593 0.000 0.849 342 L CB 1.898 43.566 42.059 -0.651 0.000 1.446 342 L HN 0.829 nan 8.230 nan 0.000 0.416 343 A N 0.065 122.788 122.820 -0.161 0.000 2.343 343 A HA 0.781 5.100 4.320 -0.001 0.000 0.316 343 A C -0.867 176.681 177.584 -0.060 0.000 1.104 343 A CA -0.648 51.376 52.037 -0.022 0.000 0.768 343 A CB 1.193 20.365 19.000 0.286 0.000 1.213 343 A HN 0.364 nan 8.150 nan 0.000 0.456 344 V N 2.967 122.826 119.914 -0.091 0.000 2.686 344 V HA 0.131 4.250 4.120 -0.001 0.000 0.295 344 V C 1.018 177.018 176.094 -0.157 0.000 1.055 344 V CA 0.157 62.422 62.300 -0.058 0.000 1.050 344 V CB 1.307 33.148 31.823 0.031 0.000 0.984 344 V HN 0.729 nan 8.190 nan 0.000 0.482 345 V N 2.694 122.475 119.914 -0.222 0.000 3.455 345 V HA 0.561 4.680 4.120 -0.001 0.000 0.250 345 V C 0.996 176.966 176.094 -0.207 0.000 1.230 345 V CA 1.244 63.284 62.300 -0.433 0.000 1.105 345 V CB 0.161 31.600 31.823 -0.640 0.000 0.850 345 V HN 1.136 nan 8.190 nan 0.000 0.461 346 G N 0.779 109.520 108.800 -0.099 0.000 2.513 346 G HA2 0.190 4.149 3.960 -0.001 0.000 0.182 346 G HA3 0.190 4.149 3.960 -0.001 0.000 0.182 346 G C -1.860 173.035 174.900 -0.009 0.000 1.190 346 G CA 0.082 45.147 45.100 -0.058 0.000 0.987 346 G HN 0.390 nan 8.290 nan 0.000 0.479 347 N N 0.045 118.729 118.700 -0.027 0.000 2.610 347 N HA 0.820 5.560 4.740 -0.001 0.000 0.264 347 N C -0.703 174.874 175.510 0.111 0.000 1.348 347 N CA 0.047 53.125 53.050 0.048 0.000 0.819 347 N CB 1.877 40.278 38.487 -0.143 0.000 1.521 347 N HN 1.942 nan 8.380 nan 0.000 0.497 348 A N -0.045 122.973 122.820 0.329 0.000 2.610 348 A HA 0.609 4.929 4.320 -0.001 0.000 0.291 348 A C -1.542 176.287 177.584 0.409 0.000 1.086 348 A CA -0.826 51.394 52.037 0.305 0.000 0.677 348 A CB 1.573 20.648 19.000 0.125 0.000 1.278 348 A HN 0.682 nan 8.150 nan 0.000 0.414 349 K N 1.037 121.645 120.400 0.347 0.000 2.274 349 K HA 0.754 5.073 4.320 -0.001 0.000 0.262 349 K C -1.599 175.073 176.600 0.121 0.000 0.961 349 K CA -0.331 56.067 56.287 0.185 0.000 0.833 349 K CB 0.766 33.372 32.500 0.176 0.000 1.102 349 K HN 0.585 nan 8.250 nan 0.000 0.436 350 I N 3.815 124.426 120.570 0.068 0.000 2.534 350 I HA 0.174 4.343 4.170 -0.001 0.000 0.288 350 I C -0.513 175.622 176.117 0.029 0.000 1.077 350 I CA -1.018 60.312 61.300 0.050 0.000 1.051 350 I CB 1.882 39.911 38.000 0.049 0.000 1.234 350 I HN 0.719 nan 8.210 nan 0.000 0.425 351 N N 4.803 123.518 118.700 0.025 0.000 2.707 351 N HA -0.229 4.511 4.740 -0.001 0.000 0.253 351 N C -0.191 175.322 175.510 0.005 0.000 0.998 351 N CA 1.299 54.358 53.050 0.014 0.000 0.751 351 N CB -1.000 37.494 38.487 0.012 0.000 0.920 351 N HN 0.814 nan 8.380 nan 0.000 0.539 352 D N -2.079 118.324 120.400 0.005 0.000 3.077 352 D HA -0.208 4.432 4.640 -0.001 0.000 0.217 352 D C -0.254 176.022 176.300 -0.039 0.000 1.162 352 D CA 1.187 55.178 54.000 -0.014 0.000 0.943 352 D CB -0.842 39.949 40.800 -0.015 0.000 1.122 352 D HN 0.667 nan 8.370 nan 0.000 0.413 353 Q N 0.219 119.999 119.800 -0.034 0.000 2.312 353 Q HA 0.416 4.755 4.340 -0.001 0.000 0.263 353 Q C -0.098 175.846 176.000 -0.093 0.000 0.995 353 Q CA -0.563 55.204 55.803 -0.060 0.000 0.853 353 Q CB 1.867 30.590 28.738 -0.025 0.000 1.300 353 Q HN 0.114 nan 8.270 nan 0.000 0.448 354 E N 2.700 122.775 120.200 -0.208 0.000 2.324 354 E HA 0.126 4.475 4.350 -0.001 0.000 0.271 354 E C -0.522 176.031 176.600 -0.077 0.000 1.028 354 E CA 0.090 56.263 56.400 -0.379 0.000 0.890 354 E CB 0.618 29.824 29.700 -0.822 0.000 1.004 354 E HN 0.124 nan 8.360 nan 0.000 0.431 355 K N 2.697 123.171 120.400 0.124 0.000 2.385 355 K HA 0.519 4.838 4.320 -0.001 0.000 0.248 355 K C -0.535 176.245 176.600 0.300 0.000 0.955 355 K CA -0.766 55.637 56.287 0.194 0.000 0.816 355 K CB 1.832 34.424 32.500 0.153 0.000 1.250 355 K HN 0.375 nan 8.250 nan 0.000 0.434 356 L N 2.318 123.701 121.223 0.266 0.000 2.334 356 L HA 0.577 4.917 4.340 -0.001 0.000 0.276 356 L C -0.042 176.983 176.870 0.260 0.000 1.014 356 L CA -1.031 53.971 54.840 0.270 0.000 0.815 356 L CB 1.249 43.500 42.059 0.319 0.000 1.268 356 L HN 0.397 nan 8.230 nan 0.000 0.428 357 I N 2.488 123.161 120.570 0.173 0.000 2.377 357 I HA 0.397 4.567 4.170 -0.001 0.000 0.293 357 I C -0.879 175.295 176.117 0.096 0.000 0.987 357 I CA -0.609 60.739 61.300 0.080 0.000 1.185 357 I CB 1.391 39.380 38.000 -0.019 0.000 1.341 357 I HN 0.490 nan 8.210 nan 0.000 0.455 358 Y N 3.826 124.088 120.300 -0.064 0.000 2.615 358 Y HA 0.633 5.182 4.550 -0.001 0.000 0.341 358 Y C -1.814 174.070 175.900 -0.027 0.000 1.089 358 Y CA -1.594 56.437 58.100 -0.115 0.000 1.049 358 Y CB 1.083 39.429 38.460 -0.190 0.000 1.296 358 Y HN 0.560 nan 8.280 nan 0.000 0.470 359 W N 3.952 125.186 121.300 -0.110 0.000 2.475 359 W HA 0.498 5.157 4.660 -0.001 0.000 0.320 359 W C -1.330 175.160 176.519 -0.048 0.000 1.022 359 W CA -1.375 55.909 57.345 -0.103 0.000 1.240 359 W CB 1.396 30.880 29.460 0.039 0.000 1.328 359 W HN 0.666 nan 8.180 nan 0.000 0.439 360 N N 7.372 125.772 118.700 -0.501 0.000 2.430 360 N HA 0.215 4.954 4.740 -0.001 0.000 0.265 360 N C -1.698 172.986 175.510 -1.377 0.000 1.100 360 N CA -1.905 50.684 53.050 -0.769 0.000 0.961 360 N CB 1.914 40.141 38.487 -0.434 0.000 1.075 360 N HN 0.183 nan 8.380 nan 0.000 0.478 361 P HA -0.085 nan 4.420 nan 0.000 0.218 361 P C 0.696 177.593 177.300 -0.672 0.000 1.146 361 P CA 1.037 63.246 63.100 -1.484 0.000 0.813 361 P CB 0.021 31.147 31.700 -0.957 0.000 0.778 362 W N -0.214 120.774 121.300 -0.520 0.000 2.538 362 W HA 0.003 4.663 4.660 -0.001 0.000 0.254 362 W C 0.067 176.431 176.519 -0.259 0.000 1.249 362 W CA 0.320 57.437 57.345 -0.380 0.000 1.253 362 W CB -1.251 28.092 29.460 -0.194 0.000 1.130 362 W HN 0.074 nan 8.180 nan 0.000 0.618 363 D N -1.408 118.990 120.400 -0.002 0.000 2.350 363 D HA 0.178 4.817 4.640 -0.001 0.000 0.238 363 D C 1.182 177.654 176.300 0.287 0.000 0.989 363 D CA -0.185 53.886 54.000 0.119 0.000 0.921 363 D CB 1.445 42.296 40.800 0.085 0.000 1.297 363 D HN -0.213 nan 8.370 nan 0.000 0.490 364 T N -2.694 111.983 114.554 0.205 0.000 3.163 364 T HA 0.191 4.540 4.350 -0.001 0.000 0.252 364 T C 0.321 175.114 174.700 0.154 0.000 1.056 364 T CA -0.209 62.009 62.100 0.197 0.000 0.947 364 T CB -0.186 68.757 68.868 0.125 0.000 1.016 364 T HN 0.543 nan 8.240 nan 0.000 0.554 365 E N 0.425 120.735 120.200 0.182 0.000 2.449 365 E HA 0.597 4.946 4.350 -0.001 0.000 0.278 365 E C -1.254 175.426 176.600 0.134 0.000 0.992 365 E CA -1.277 55.187 56.400 0.106 0.000 0.807 365 E CB 1.062 30.789 29.700 0.044 0.000 1.350 365 E HN 0.106 nan 8.360 nan 0.000 0.462 366 L N 0.759 122.005 121.223 0.038 0.000 2.439 366 L HA 0.487 4.827 4.340 -0.001 0.000 0.259 366 L C 0.029 176.796 176.870 -0.172 0.000 1.129 366 L CA -0.610 54.204 54.840 -0.044 0.000 0.803 366 L CB 1.412 43.427 42.059 -0.074 0.000 1.161 366 L HN 0.550 nan 8.230 nan 0.000 0.462 367 S N 0.681 116.138 115.700 -0.405 0.000 2.599 367 S HA 0.680 5.149 4.470 -0.001 0.000 0.294 367 S C -0.645 173.687 174.600 -0.445 0.000 1.094 367 S CA -0.551 57.326 58.200 -0.539 0.000 0.931 367 S CB 2.107 64.674 63.200 -1.055 0.000 1.093 367 S HN 0.310 nan 8.310 nan 0.000 0.488 368 I N 2.133 122.607 120.570 -0.160 0.000 2.404 368 I HA 0.460 4.630 4.170 -0.001 0.000 0.293 368 I C -0.487 175.778 176.117 0.246 0.000 0.992 368 I CA -0.539 60.794 61.300 0.055 0.000 1.149 368 I CB 1.821 39.851 38.000 0.051 0.000 1.315 368 I HN 0.426 nan 8.210 nan 0.000 0.446 369 Q N 4.732 124.741 119.800 0.348 0.000 2.337 369 Q HA 0.321 4.661 4.340 -0.001 0.000 0.266 369 Q C -1.294 174.835 176.000 0.215 0.000 1.023 369 Q CA -0.622 55.383 55.803 0.335 0.000 0.829 369 Q CB 1.505 30.474 28.738 0.384 0.000 1.306 369 Q HN 0.400 nan 8.270 nan 0.000 0.449 370 D N 2.915 123.411 120.400 0.160 0.000 2.487 370 D HA 0.092 4.732 4.640 -0.001 0.000 0.243 370 D C 0.499 176.846 176.300 0.078 0.000 1.154 370 D CA 0.671 54.731 54.000 0.101 0.000 0.876 370 D CB 1.252 42.099 40.800 0.078 0.000 1.161 370 D HN 0.729 nan 8.370 nan 0.000 0.478 371 A N 3.441 126.298 122.820 0.061 0.000 1.978 371 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 371 A C 1.451 179.020 177.584 -0.025 0.000 1.170 371 A CA 1.505 53.570 52.037 0.046 0.000 0.636 371 A CB -0.189 18.859 19.000 0.079 0.000 0.810 371 A HN 0.618 nan 8.150 nan 0.000 0.448 372 D N -1.120 119.266 120.400 -0.023 0.000 2.319 372 D HA 0.145 4.784 4.640 -0.001 0.000 0.230 372 D C 0.307 176.585 176.300 -0.036 0.000 1.094 372 D CA 0.540 54.516 54.000 -0.040 0.000 0.856 372 D CB -0.279 40.502 40.800 -0.032 0.000 0.915 372 D HN 0.138 nan 8.370 nan 0.000 0.517 373 S N -0.635 115.048 115.700 -0.028 0.000 2.500 373 S HA 0.422 4.891 4.470 -0.001 0.000 0.301 373 S C 0.584 175.161 174.600 -0.038 0.000 1.092 373 S CA -0.426 57.767 58.200 -0.013 0.000 1.030 373 S CB 1.450 64.671 63.200 0.034 0.000 1.031 373 S HN 0.147 nan 8.310 nan 0.000 0.483 374 S N 4.029 119.708 115.700 -0.035 0.000 2.556 374 S HA 0.229 4.699 4.470 -0.001 0.000 0.216 374 S C 0.133 174.769 174.600 0.060 0.000 0.970 374 S CA -0.278 57.917 58.200 -0.008 0.000 0.912 374 S CB -0.246 62.934 63.200 -0.032 0.000 0.790 374 S HN 0.552 nan 8.310 nan 0.000 0.504 375 L N 2.762 123.985 121.223 0.000 0.000 2.255 375 L HA 0.544 4.883 4.340 -0.001 0.000 0.289 375 L C -0.841 175.906 176.870 -0.205 0.000 1.046 375 L CA -0.713 54.076 54.840 -0.084 0.000 0.816 375 L CB 0.590 42.574 42.059 -0.124 0.000 1.197 375 L HN 0.267 nan 8.230 nan 0.000 0.427 376 L N 5.727 126.865 121.223 -0.141 0.000 2.276 376 L HA 0.350 4.690 4.340 -0.001 0.000 0.286 376 L C -0.235 176.552 176.870 -0.139 0.000 1.061 376 L CA -0.464 54.299 54.840 -0.129 0.000 0.807 376 L CB 0.504 42.475 42.059 -0.147 0.000 1.177 376 L HN 0.507 nan 8.230 nan 0.000 0.429 377 H N 5.643 124.808 119.070 0.158 0.000 2.724 377 H HA 0.369 4.924 4.556 -0.001 0.000 0.278 377 H C -0.103 175.325 175.328 0.168 0.000 1.159 377 H CA -0.298 55.845 56.048 0.158 0.000 1.254 377 H CB 0.661 30.499 29.762 0.127 0.000 1.412 377 H HN 0.424 nan 8.280 nan 0.000 0.488 378 L N 1.397 122.776 121.223 0.259 0.000 2.431 378 L HA 0.219 4.558 4.340 -0.001 0.000 0.260 378 L C 1.100 178.121 176.870 0.252 0.000 1.098 378 L CA -0.839 54.120 54.840 0.199 0.000 0.800 378 L CB 0.769 42.860 42.059 0.054 0.000 1.210 378 L HN 0.495 nan 8.230 nan 0.000 0.465 379 S N -0.700 115.152 115.700 0.254 0.000 2.572 379 S HA 0.128 4.598 4.470 -0.001 0.000 0.267 379 S C 0.128 174.931 174.600 0.338 0.000 1.361 379 S CA -0.337 57.966 58.200 0.172 0.000 1.009 379 S CB 0.015 63.267 63.200 0.086 0.000 0.888 379 S HN 0.541 nan 8.310 nan 0.000 0.553 380 F N -0.436 119.595 119.950 0.135 0.000 3.057 380 F HA -0.203 4.324 4.527 -0.001 0.000 0.287 380 F C 0.669 176.534 175.800 0.108 0.000 0.834 380 F CA 0.626 58.674 58.000 0.080 0.000 1.147 380 F CB -2.684 36.317 39.000 0.003 0.000 1.245 380 F HN 0.797 nan 8.300 nan 0.000 0.509 381 N N -0.174 118.650 118.700 0.206 0.000 2.727 381 N HA -0.224 4.515 4.740 -0.001 0.000 0.249 381 N C -0.394 175.264 175.510 0.246 0.000 1.048 381 N CA 1.073 54.239 53.050 0.192 0.000 0.714 381 N CB -0.401 38.166 38.487 0.133 0.000 0.959 381 N HN 0.333 nan 8.380 nan 0.000 0.544 382 R N 1.080 121.784 120.500 0.340 0.000 2.255 382 R HA 0.322 4.661 4.340 -0.001 0.000 0.326 382 R C -0.286 176.252 176.300 0.398 0.000 0.986 382 R CA -0.511 55.823 56.100 0.390 0.000 0.847 382 R CB 0.884 31.548 30.300 0.606 0.000 1.111 382 R HN 0.007 nan 8.270 nan 0.000 0.452 383 D N 2.389 122.958 120.400 0.282 0.000 2.198 383 D HA 0.303 4.942 4.640 -0.001 0.000 0.245 383 D C -0.464 175.944 176.300 0.180 0.000 1.079 383 D CA 0.070 54.204 54.000 0.223 0.000 0.854 383 D CB 0.828 41.718 40.800 0.149 0.000 1.148 383 D HN 0.240 nan 8.370 nan 0.000 0.456 384 Y N 0.543 120.849 120.300 0.011 0.000 2.536 384 Y HA 0.274 4.824 4.550 -0.001 0.000 0.347 384 Y C 0.516 176.423 175.900 0.012 0.000 1.000 384 Y CA -0.940 57.173 58.100 0.021 0.000 1.051 384 Y CB 1.635 40.090 38.460 -0.009 0.000 1.259 384 Y HN 0.220 nan 8.280 nan 0.000 0.468 385 N N 1.816 120.626 118.700 0.183 0.000 2.426 385 N HA 0.040 4.780 4.740 -0.001 0.000 0.275 385 N C -1.267 174.406 175.510 0.271 0.000 1.019 385 N CA -0.465 52.693 53.050 0.181 0.000 0.941 385 N CB 0.627 39.204 38.487 0.150 0.000 1.123 385 N HN 0.648 nan 8.380 nan 0.000 0.486 386 W N 7.310 128.603 121.300 -0.011 0.000 2.585 386 W HA 0.083 4.744 4.660 0.001 0.000 0.337 386 W C -0.179 176.323 176.519 -0.029 0.000 1.226 386 W CA -0.898 56.388 57.345 -0.098 0.000 1.463 386 W CB -0.578 28.784 29.460 -0.163 0.000 1.458 386 W HN 0.587 nan 8.180 nan 0.000 0.458 387 Y N 3.794 124.291 120.300 0.327 0.000 2.503 387 Y HA 0.543 5.093 4.550 -0.001 0.000 0.278 387 Y C 0.874 176.908 175.900 0.223 0.000 1.111 387 Y CA 0.365 58.585 58.100 0.200 0.000 1.270 387 Y CB -0.247 38.296 38.460 0.139 0.000 1.063 387 Y HN 0.266 nan 8.280 nan 0.000 0.548 388 G N -0.635 108.195 108.800 0.049 0.000 2.441 388 G HA2 0.514 4.474 3.960 -0.001 0.000 0.294 388 G HA3 0.514 4.474 3.960 -0.001 0.000 0.294 388 G C -1.738 173.219 174.900 0.095 0.000 1.393 388 G CA -0.642 44.485 45.100 0.044 0.000 0.796 388 G HN 0.131 nan 8.290 nan 0.000 0.494 389 S N -0.251 115.429 115.700 -0.032 0.000 2.564 389 S HA 0.679 5.148 4.470 -0.001 0.000 0.274 389 S C -0.705 173.934 174.600 0.065 0.000 1.124 389 S CA -0.806 57.445 58.200 0.085 0.000 0.869 389 S CB 1.802 65.106 63.200 0.174 0.000 1.105 389 S HN 0.550 nan 8.310 nan 0.000 0.472 390 M N 2.702 122.387 119.600 0.141 0.000 2.061 390 M HA 0.469 4.948 4.480 -0.001 0.000 0.346 390 M C -0.923 175.424 176.300 0.079 0.000 1.112 390 M CA -0.184 55.213 55.300 0.162 0.000 1.021 390 M CB 0.115 32.916 32.600 0.335 0.000 1.530 390 M HN 0.567 nan 8.290 nan 0.000 0.437 391 I N 1.625 122.068 120.570 -0.211 0.000 2.359 391 I HA 0.592 4.762 4.170 -0.001 0.000 0.294 391 I C 1.006 176.865 176.117 -0.429 0.000 0.987 391 I CA -0.132 60.979 61.300 -0.314 0.000 1.225 391 I CB 1.717 39.425 38.000 -0.487 0.000 1.366 391 I HN 0.948 nan 8.210 nan 0.000 0.466 392 G N 3.895 112.549 108.800 -0.243 0.000 2.321 392 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.174 392 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.174 392 G C -0.141 174.604 174.900 -0.258 0.000 1.008 392 G CA -0.718 44.244 45.100 -0.231 0.000 0.739 392 G HN 0.463 nan 8.290 nan 0.000 0.502 393 Y N 0.000 120.283 120.300 -0.029 0.000 2.660 393 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 393 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 393 Y CB 0.000 38.449 38.460 -0.019 0.000 1.050 393 Y HN 0.000 nan 8.280 nan 0.000 0.758