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 2iol_1_B DATA FIRST_RESID 322 DATA SEQUENCE QPVNHLVKEI DXLLKEYLLS GDISEAEHCL KELEVPHFHH ELVYEAIVXV DATA SEQUENCE LESTGESAFK XILDLLKSLW KSSTITIDQX KRGYERIYNE IPDINLDVPH DATA SEQUENCE SYSVLERFVE ECFQAGIISK QLRDLCP 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 322 Q HA 0.000 nan 4.340 nan 0.000 0.214 322 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 322 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 322 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 323 P HA 0.484 nan 4.420 nan 0.000 0.269 323 P C 0.227 177.490 177.300 -0.061 0.000 1.217 323 P CA -0.062 63.014 63.100 -0.039 0.000 0.783 323 P CB 0.652 32.332 31.700 -0.033 0.000 0.898 324 V N -0.353 119.495 119.914 -0.110 0.000 2.530 324 V HA 0.201 4.321 4.120 -0.000 0.000 0.282 324 V C 0.660 176.631 176.094 -0.206 0.000 1.048 324 V CA -1.185 61.032 62.300 -0.139 0.000 0.997 324 V CB 0.475 32.206 31.823 -0.154 0.000 0.987 324 V HN 0.656 nan 8.190 nan 0.000 0.477 325 N N 3.300 121.941 118.700 -0.097 0.000 2.438 325 N HA -0.013 4.727 4.740 -0.000 0.000 0.267 325 N C 1.010 176.486 175.510 -0.056 0.000 1.222 325 N CA 0.178 53.196 53.050 -0.055 0.000 0.930 325 N CB 0.308 38.809 38.487 0.023 0.000 1.083 325 N HN 0.799 nan 8.380 nan 0.000 0.476 326 H N 3.941 123.018 119.070 0.012 0.000 2.421 326 H HA -0.075 4.481 4.556 0.000 0.000 0.298 326 H C 1.527 176.877 175.328 0.036 0.000 1.087 326 H CA 1.101 57.160 56.048 0.019 0.000 1.330 326 H CB 0.558 30.323 29.762 0.005 0.000 1.388 326 H HN 0.543 nan 8.280 nan 0.000 0.526 327 L N -0.305 121.002 121.223 0.140 0.000 2.072 327 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 327 L C 2.689 179.709 176.870 0.250 0.000 1.079 327 L CA 0.419 55.349 54.840 0.150 0.000 0.752 327 L CB -0.458 41.611 42.059 0.016 0.000 0.906 327 L HN 0.017 nan 8.230 nan 0.000 0.436 328 V N 0.136 120.207 119.914 0.262 0.000 2.332 328 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 328 V C 2.710 178.873 176.094 0.115 0.000 1.055 328 V CA 1.695 64.122 62.300 0.211 0.000 1.038 328 V CB -0.527 31.398 31.823 0.170 0.000 0.651 328 V HN 0.397 nan 8.190 nan 0.000 0.450 329 K N -0.390 120.062 120.400 0.087 0.000 2.097 329 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 329 K C 2.137 178.781 176.600 0.073 0.000 1.050 329 K CA 1.166 57.490 56.287 0.061 0.000 0.938 329 K CB -0.085 32.439 32.500 0.040 0.000 0.718 329 K HN 0.470 nan 8.250 nan 0.000 0.442 330 E N 0.507 120.765 120.200 0.097 0.000 2.152 330 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 330 E C 2.165 178.805 176.600 0.066 0.000 0.983 330 E CA 0.623 57.073 56.400 0.084 0.000 0.818 330 E CB -0.112 29.644 29.700 0.093 0.000 0.758 330 E HN 0.347 nan 8.360 nan 0.000 0.467 331 I N 1.220 121.834 120.570 0.073 0.000 2.163 331 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 331 I C 1.460 177.588 176.117 0.019 0.000 1.081 331 I CA 0.459 61.780 61.300 0.036 0.000 1.353 331 I CB -0.205 37.811 38.000 0.026 0.000 1.054 331 I HN -0.011 nan 8.210 nan 0.000 0.407 335 L N 0.939 122.191 121.223 0.048 0.000 2.044 335 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 335 L C 2.195 179.132 176.870 0.110 0.000 1.075 335 L CA 1.679 56.566 54.840 0.079 0.000 0.747 335 L CB -0.325 41.746 42.059 0.021 0.000 0.903 335 L HN 0.212 nan 8.230 nan 0.000 0.435 336 K N -0.306 120.128 120.400 0.057 0.000 2.097 336 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 336 K C 2.031 178.651 176.600 0.034 0.000 1.049 336 K CA 1.311 57.619 56.287 0.035 0.000 0.933 336 K CB -0.076 32.434 32.500 0.018 0.000 0.717 336 K HN 0.081 nan 8.250 nan 0.000 0.442 337 E N 0.773 121.004 120.200 0.051 0.000 2.058 337 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 337 E C 1.802 178.442 176.600 0.066 0.000 0.997 337 E CA 1.408 57.837 56.400 0.049 0.000 0.801 337 E CB -0.367 29.367 29.700 0.056 0.000 0.746 337 E HN 0.359 nan 8.360 nan 0.000 0.450 338 Y N 0.645 120.942 120.300 -0.004 0.000 2.181 338 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 338 Y C 1.614 177.514 175.900 0.000 0.000 1.146 338 Y CA 1.551 59.650 58.100 -0.002 0.000 1.164 338 Y CB -0.153 38.304 38.460 -0.004 0.000 0.982 338 Y HN 0.057 nan 8.280 nan 0.000 0.515 339 L N 0.271 121.416 121.223 -0.131 0.000 2.711 339 L HA -0.081 4.259 4.340 -0.000 0.000 0.242 339 L C 1.279 178.059 176.870 -0.149 0.000 1.153 339 L CA 0.364 55.091 54.840 -0.189 0.000 0.898 339 L CB -0.354 41.679 42.059 -0.043 0.000 1.044 339 L HN 0.390 nan 8.230 nan 0.000 0.437 340 L N -1.944 119.199 121.223 -0.134 0.000 2.519 340 L HA 0.009 4.349 4.340 -0.000 0.000 0.194 340 L C 2.590 179.392 176.870 -0.114 0.000 1.072 340 L CA 0.759 55.543 54.840 -0.093 0.000 0.845 340 L CB -0.155 41.877 42.059 -0.046 0.000 1.138 340 L HN 0.225 nan 8.230 nan 0.000 0.487 341 S N -0.260 115.371 115.700 -0.115 0.000 2.325 341 S HA 0.063 4.533 4.470 -0.000 0.000 0.214 341 S C 1.592 176.104 174.600 -0.147 0.000 1.031 341 S CA 0.949 59.096 58.200 -0.089 0.000 0.972 341 S CB -0.198 62.987 63.200 -0.026 0.000 0.908 341 S HN 0.512 nan 8.310 nan 0.000 0.453 342 G N 0.957 109.583 108.800 -0.291 0.000 2.144 342 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 342 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 342 G C -0.405 174.514 174.900 0.031 0.000 0.988 342 G CA 0.105 45.004 45.100 -0.334 0.000 0.659 342 G HN 0.645 nan 8.290 nan 0.000 0.522 343 D N 0.308 120.798 120.400 0.150 0.000 2.396 343 D HA 0.509 5.149 4.640 -0.000 0.000 0.225 343 D C 1.685 178.166 176.300 0.301 0.000 1.121 343 D CA -0.586 53.535 54.000 0.201 0.000 0.853 343 D CB 0.444 41.310 40.800 0.109 0.000 1.043 343 D HN 0.176 nan 8.370 nan 0.000 0.500 344 I N 1.853 122.573 120.570 0.249 0.000 2.439 344 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 344 I C 2.375 178.513 176.117 0.035 0.000 1.139 344 I CA 0.452 61.794 61.300 0.069 0.000 1.438 344 I CB -0.005 38.020 38.000 0.042 0.000 1.085 344 I HN 0.295 nan 8.210 nan 0.000 0.427 345 S N 0.392 116.132 115.700 0.068 0.000 2.368 345 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 345 S C 2.068 176.723 174.600 0.091 0.000 1.030 345 S CA 1.989 60.230 58.200 0.068 0.000 0.999 345 S CB -0.209 63.031 63.200 0.067 0.000 0.844 345 S HN 0.546 nan 8.310 nan 0.000 0.459 346 E N 0.498 120.748 120.200 0.084 0.000 2.028 346 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 346 E C 2.169 178.819 176.600 0.083 0.000 0.988 346 E CA 1.080 57.528 56.400 0.079 0.000 0.799 346 E CB -0.529 29.207 29.700 0.059 0.000 0.755 346 E HN 0.539 nan 8.360 nan 0.000 0.447 347 A N 1.585 124.438 122.820 0.055 0.000 1.892 347 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 347 A C 2.190 179.755 177.584 -0.031 0.000 1.188 347 A CA 1.971 54.002 52.037 -0.009 0.000 0.631 347 A CB -0.862 18.060 19.000 -0.129 0.000 0.822 347 A HN 0.532 nan 8.150 nan 0.000 0.447 348 E N -1.228 118.954 120.200 -0.030 0.000 2.058 348 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 348 E C 2.040 178.641 176.600 0.001 0.000 0.997 348 E CA 1.446 57.822 56.400 -0.040 0.000 0.801 348 E CB -0.374 29.308 29.700 -0.029 0.000 0.746 348 E HN 0.766 nan 8.360 nan 0.000 0.450 349 H N 0.155 119.211 119.070 -0.023 0.000 2.353 349 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 349 H C 2.385 177.710 175.328 -0.005 0.000 1.090 349 H CA 1.509 57.552 56.048 -0.008 0.000 1.327 349 H CB -0.593 29.169 29.762 0.001 0.000 1.383 349 H HN 0.315 nan 8.280 nan 0.000 0.508 350 C N 0.436 119.835 119.300 0.166 0.000 2.413 350 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 350 C C 2.907 177.929 174.990 0.052 0.000 1.265 350 C CA 0.955 60.031 59.018 0.096 0.000 1.752 350 C CB -1.407 26.368 27.740 0.058 0.000 1.998 350 C HN 0.498 nan 8.230 nan 0.000 0.489 351 L N 1.226 122.452 121.223 0.005 0.000 2.072 351 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 351 L C 2.457 179.341 176.870 0.023 0.000 1.079 351 L CA 1.936 56.755 54.840 -0.035 0.000 0.752 351 L CB -0.758 41.198 42.059 -0.172 0.000 0.906 351 L HN 0.204 nan 8.230 nan 0.000 0.436 352 K N -0.320 120.083 120.400 0.005 0.000 2.148 352 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 352 K C 1.999 178.611 176.600 0.020 0.000 1.050 352 K CA 1.199 57.490 56.287 0.007 0.000 0.942 352 K CB -0.265 32.183 32.500 -0.086 0.000 0.724 352 K HN 0.360 nan 8.250 nan 0.000 0.446 353 E N 1.330 121.556 120.200 0.043 0.000 2.130 353 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 353 E C 1.934 178.565 176.600 0.052 0.000 0.998 353 E CA 1.006 57.445 56.400 0.066 0.000 0.806 353 E CB -0.179 29.581 29.700 0.100 0.000 0.738 353 E HN 0.205 nan 8.360 nan 0.000 0.459 354 L N 0.156 121.413 121.223 0.057 0.000 2.201 354 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 354 L C 0.392 177.290 176.870 0.046 0.000 1.105 354 L CA 1.001 55.874 54.840 0.056 0.000 0.775 354 L CB -0.426 41.678 42.059 0.075 0.000 0.913 354 L HN 0.175 nan 8.230 nan 0.000 0.440 355 E N -0.947 119.283 120.200 0.050 0.000 2.320 355 E HA -0.196 4.154 4.350 -0.000 0.000 0.234 355 E C -0.315 176.284 176.600 -0.001 0.000 1.183 355 E CA -0.032 56.385 56.400 0.029 0.000 0.713 355 E CB -1.477 28.239 29.700 0.026 0.000 1.226 355 E HN 0.156 nan 8.360 nan 0.000 0.382 356 V N 0.520 120.404 119.914 -0.051 0.000 2.647 356 V HA 0.103 4.223 4.120 -0.000 0.000 0.305 356 V C -1.307 174.455 176.094 -0.553 0.000 1.162 356 V CA -0.597 61.540 62.300 -0.271 0.000 1.248 356 V CB 0.970 32.725 31.823 -0.113 0.000 1.508 356 V HN 0.166 nan 8.190 nan 0.000 0.647 357 P HA -0.161 nan 4.420 nan 0.000 0.218 357 P C 1.272 178.250 177.300 -0.538 0.000 1.149 357 P CA 1.401 64.019 63.100 -0.803 0.000 0.817 357 P CB 0.049 31.558 31.700 -0.318 0.000 0.785 358 H N -3.641 115.356 119.070 -0.122 0.000 2.561 358 H HA 0.043 4.598 4.556 -0.000 0.000 0.278 358 H C 1.116 176.562 175.328 0.198 0.000 1.014 358 H CA 0.448 56.520 56.048 0.040 0.000 1.211 358 H CB -1.078 28.719 29.762 0.058 0.000 1.365 358 H HN 0.069 nan 8.280 nan 0.000 0.594 359 F N 0.672 120.389 119.950 -0.388 0.000 2.654 359 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 359 F C 0.926 176.548 175.800 -0.296 0.000 1.099 359 F CA -0.728 57.071 58.000 -0.336 0.000 1.270 359 F CB -0.084 38.733 39.000 -0.304 0.000 1.024 359 F HN 0.250 nan 8.300 nan 0.000 0.548 360 H N -1.906 117.048 119.070 -0.194 0.000 2.521 360 H HA -0.132 4.424 4.556 -0.000 0.000 0.286 360 H C 1.898 177.108 175.328 -0.197 0.000 1.034 360 H CA 1.116 57.059 56.048 -0.176 0.000 1.278 360 H CB 0.042 29.777 29.762 -0.045 0.000 1.386 360 H HN 0.503 nan 8.280 nan 0.000 0.567 361 H N -0.050 119.020 119.070 -0.000 0.000 2.457 361 H HA -0.062 4.494 4.556 0.000 0.000 0.297 361 H C 1.824 177.056 175.328 -0.161 0.000 1.092 361 H CA 1.085 57.104 56.048 -0.049 0.000 1.309 361 H CB -0.046 29.695 29.762 -0.034 0.000 1.382 361 H HN 0.228 nan 8.280 nan 0.000 0.535 362 E N 0.631 120.311 120.200 -0.867 0.000 2.106 362 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 362 E C 2.245 178.668 176.600 -0.294 0.000 0.984 362 E CA 0.873 56.873 56.400 -0.667 0.000 0.806 362 E CB -0.202 28.661 29.700 -1.395 0.000 0.750 362 E HN 0.556 nan 8.360 nan 0.000 0.458 363 L N 0.597 121.660 121.223 -0.268 0.000 2.012 363 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 363 L C 2.366 179.164 176.870 -0.121 0.000 1.073 363 L CA 1.107 55.852 54.840 -0.159 0.000 0.748 363 L CB -0.210 41.747 42.059 -0.169 0.000 0.891 363 L HN -0.071 nan 8.230 nan 0.000 0.431 364 V N -0.639 119.224 119.914 -0.084 0.000 2.255 364 V HA -0.371 3.749 4.120 -0.000 0.000 0.247 364 V C 2.228 178.228 176.094 -0.158 0.000 1.051 364 V CA 2.404 64.653 62.300 -0.085 0.000 1.018 364 V CB -1.048 30.774 31.823 -0.003 0.000 0.641 364 V HN 0.653 nan 8.190 nan 0.000 0.445 365 Y N 1.074 121.252 120.300 -0.204 0.000 2.145 365 Y HA -0.225 4.324 4.550 -0.000 0.000 0.286 365 Y C 2.600 178.379 175.900 -0.201 0.000 1.145 365 Y CA 2.171 60.146 58.100 -0.209 0.000 1.148 365 Y CB -0.294 38.081 38.460 -0.142 0.000 0.981 365 Y HN 0.318 nan 8.280 nan 0.000 0.507 366 E N 0.122 120.216 120.200 -0.176 0.000 2.077 366 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 366 E C 2.370 178.806 176.600 -0.274 0.000 0.989 366 E CA 0.940 57.201 56.400 -0.232 0.000 0.800 366 E CB -0.346 29.313 29.700 -0.069 0.000 0.746 366 E HN 0.614 nan 8.360 nan 0.000 0.452 367 A N 1.226 123.905 122.820 -0.235 0.000 1.908 367 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 367 A C 2.153 179.519 177.584 -0.364 0.000 1.181 367 A CA 1.207 53.105 52.037 -0.230 0.000 0.627 367 A CB -0.555 18.342 19.000 -0.172 0.000 0.818 367 A HN 0.143 nan 8.150 nan 0.000 0.445 368 I N -0.437 119.846 120.570 -0.479 0.000 2.353 368 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 368 I C 1.100 176.890 176.117 -0.545 0.000 1.119 368 I CA 0.055 60.967 61.300 -0.647 0.000 1.417 368 I CB -0.364 37.248 38.000 -0.646 0.000 1.078 368 I HN 0.059 nan 8.210 nan 0.000 0.421 372 L N 0.594 121.698 121.223 -0.200 0.000 2.109 372 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 372 L C 2.357 179.182 176.870 -0.074 0.000 1.086 372 L CA 2.013 56.780 54.840 -0.122 0.000 0.760 372 L CB -0.271 41.689 42.059 -0.165 0.000 0.910 372 L HN 0.463 nan 8.230 nan 0.000 0.437 373 E N -0.100 120.045 120.200 -0.092 0.000 2.112 373 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 373 E C 1.093 177.674 176.600 -0.033 0.000 0.979 373 E CA 0.573 56.937 56.400 -0.060 0.000 0.814 373 E CB 0.095 29.752 29.700 -0.072 0.000 0.762 373 E HN 0.442 nan 8.360 nan 0.000 0.460 374 S N 1.036 116.716 115.700 -0.033 0.000 2.579 374 S HA 0.097 4.567 4.470 -0.000 0.000 0.275 374 S C 0.214 174.817 174.600 0.005 0.000 1.345 374 S CA -0.572 57.620 58.200 -0.013 0.000 1.031 374 S CB 1.177 64.371 63.200 -0.011 0.000 0.892 374 S HN -0.104 nan 8.310 nan 0.000 0.529 375 T N 2.168 116.725 114.554 0.005 0.000 2.882 375 T HA 0.705 5.055 4.350 -0.000 0.000 0.287 375 T C 0.751 175.457 174.700 0.010 0.000 0.992 375 T CA 0.358 62.462 62.100 0.008 0.000 1.076 375 T CB 0.632 69.502 68.868 0.003 0.000 0.961 375 T HN 1.576 nan 8.240 nan 0.000 0.490 376 G N 1.893 110.698 108.800 0.008 0.000 2.549 376 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.404 376 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.404 376 G C -0.070 174.842 174.900 0.021 0.000 1.292 376 G CA -0.435 44.669 45.100 0.008 0.000 0.935 376 G HN 0.559 nan 8.290 nan 0.000 0.512 377 E N -0.584 119.629 120.200 0.022 0.000 2.514 377 E HA 0.074 4.424 4.350 -0.000 0.000 0.215 377 E C 2.562 179.221 176.600 0.098 0.000 0.946 377 E CA 0.951 57.371 56.400 0.034 0.000 1.038 377 E CB 0.678 30.363 29.700 -0.024 0.000 1.069 377 E HN 0.649 nan 8.360 nan 0.000 0.503 378 S N 1.354 117.096 115.700 0.069 0.000 2.368 378 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 378 S C 2.256 176.915 174.600 0.097 0.000 1.029 378 S CA 1.125 59.364 58.200 0.066 0.000 0.988 378 S CB -0.085 63.128 63.200 0.022 0.000 0.838 378 S HN 0.176 nan 8.310 nan 0.000 0.462 379 A N 1.221 124.097 122.820 0.094 0.000 1.877 379 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 379 A C 1.977 179.654 177.584 0.155 0.000 1.186 379 A CA 1.531 53.621 52.037 0.088 0.000 0.620 379 A CB -1.332 17.693 19.000 0.042 0.000 0.822 379 A HN 0.594 nan 8.150 nan 0.000 0.443 380 F N 0.986 120.973 119.950 0.060 0.000 2.043 380 F HA -0.173 4.353 4.527 -0.000 0.000 0.297 380 F C 1.362 177.299 175.800 0.228 0.000 1.118 380 F CA 1.843 59.932 58.000 0.149 0.000 1.202 380 F CB -0.294 38.788 39.000 0.137 0.000 0.965 380 F HN 0.108 nan 8.300 nan 0.000 0.482 384 L N 2.401 123.776 121.223 0.252 0.000 2.046 384 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 384 L C 1.894 178.802 176.870 0.064 0.000 1.077 384 L CA 2.360 57.249 54.840 0.081 0.000 0.747 384 L CB -0.569 41.464 42.059 -0.043 0.000 0.896 384 L HN 0.134 nan 8.230 nan 0.000 0.432 385 D N -0.508 119.962 120.400 0.116 0.000 2.144 385 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 385 D C 2.181 178.527 176.300 0.075 0.000 0.978 385 D CA 1.481 55.547 54.000 0.109 0.000 0.833 385 D CB -0.254 40.637 40.800 0.152 0.000 0.961 385 D HN 0.355 nan 8.370 nan 0.000 0.470 386 L N 0.792 122.043 121.223 0.046 0.000 1.994 386 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 386 L C 2.238 179.068 176.870 -0.066 0.000 1.071 386 L CA 1.476 56.224 54.840 -0.154 0.000 0.745 386 L CB -0.623 41.182 42.059 -0.423 0.000 0.892 386 L HN -0.017 nan 8.230 nan 0.000 0.431 387 L N -0.495 120.734 121.223 0.011 0.000 2.042 387 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 387 L C 2.685 179.620 176.870 0.109 0.000 1.076 387 L CA 1.747 56.630 54.840 0.072 0.000 0.749 387 L CB -0.760 41.374 42.059 0.125 0.000 0.893 387 L HN 0.368 nan 8.230 nan 0.000 0.432 388 K N 0.370 120.814 120.400 0.074 0.000 2.032 388 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 388 K C 2.379 179.061 176.600 0.136 0.000 1.048 388 K CA 2.083 58.427 56.287 0.095 0.000 0.927 388 K CB -0.035 32.493 32.500 0.046 0.000 0.712 388 K HN 0.389 nan 8.250 nan 0.000 0.441 389 S N 0.747 116.495 115.700 0.080 0.000 2.387 389 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 389 S C 2.123 176.751 174.600 0.047 0.000 1.026 389 S CA 0.706 58.941 58.200 0.057 0.000 0.972 389 S CB -0.568 62.648 63.200 0.027 0.000 0.814 389 S HN 0.298 nan 8.310 nan 0.000 0.477 390 L N -0.923 120.323 121.223 0.038 0.000 2.079 390 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 390 L C 2.565 179.483 176.870 0.080 0.000 1.081 390 L CA 1.668 56.521 54.840 0.022 0.000 0.752 390 L CB -0.503 41.550 42.059 -0.010 0.000 0.896 390 L HN 0.426 nan 8.230 nan 0.000 0.433 391 W N 1.225 122.517 121.300 -0.013 0.000 2.379 391 W HA -0.170 4.490 4.660 0.000 0.000 0.307 391 W C 2.585 179.101 176.519 -0.005 0.000 1.200 391 W CA 1.356 58.701 57.345 0.000 0.000 1.297 391 W CB 0.002 29.464 29.460 0.003 0.000 1.140 391 W HN -0.100 nan 8.180 nan 0.000 0.507 392 K N -0.261 120.192 120.400 0.089 0.000 2.211 392 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 392 K C 1.858 178.382 176.600 -0.127 0.000 1.050 392 K CA 1.512 57.776 56.287 -0.038 0.000 0.945 392 K CB -0.429 32.114 32.500 0.071 0.000 0.732 392 K HN 0.134 nan 8.250 nan 0.000 0.451 393 S N -0.222 115.420 115.700 -0.096 0.000 2.671 393 S HA 0.084 4.554 4.470 -0.000 0.000 0.220 393 S C 0.500 175.022 174.600 -0.129 0.000 0.951 393 S CA -0.033 58.111 58.200 -0.093 0.000 0.932 393 S CB 0.166 63.334 63.200 -0.053 0.000 0.777 393 S HN 0.129 nan 8.310 nan 0.000 0.508 394 S N -0.118 115.450 115.700 -0.221 0.000 3.380 394 S HA -0.178 4.292 4.470 -0.000 0.000 0.300 394 S C 1.068 175.597 174.600 -0.119 0.000 1.255 394 S CA 1.206 59.268 58.200 -0.231 0.000 0.963 394 S CB -2.267 60.826 63.200 -0.177 0.000 1.106 394 S HN 0.779 nan 8.310 nan 0.000 0.629 395 T N 0.719 115.228 114.554 -0.073 0.000 2.857 395 T HA 0.170 4.520 4.350 -0.000 0.000 0.266 395 T C 0.820 175.593 174.700 0.122 0.000 1.048 395 T CA 0.934 63.041 62.100 0.011 0.000 1.139 395 T CB 0.034 68.880 68.868 -0.038 0.000 0.874 395 T HN 0.522 nan 8.240 nan 0.000 0.455 396 I N 2.400 123.025 120.570 0.093 0.000 2.355 396 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 396 I C 0.083 176.295 176.117 0.159 0.000 0.999 396 I CA -0.695 60.729 61.300 0.206 0.000 1.163 396 I CB 1.758 39.912 38.000 0.257 0.000 1.316 396 I HN 0.050 nan 8.210 nan 0.000 0.454 397 T N 4.386 119.029 114.554 0.147 0.000 2.810 397 T HA 0.274 4.624 4.350 -0.000 0.000 0.277 397 T C 1.509 176.361 174.700 0.254 0.000 0.973 397 T CA -0.601 61.568 62.100 0.115 0.000 0.949 397 T CB 1.233 70.132 68.868 0.051 0.000 1.075 397 T HN 0.525 nan 8.240 nan 0.000 0.537 398 I N 0.281 121.007 120.570 0.260 0.000 2.361 398 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 398 I C 2.055 178.283 176.117 0.185 0.000 1.133 398 I CA 1.388 62.866 61.300 0.296 0.000 1.413 398 I CB -0.915 37.239 38.000 0.258 0.000 1.073 398 I HN 0.709 nan 8.210 nan 0.000 0.424 399 D N 0.516 121.001 120.400 0.143 0.000 2.183 399 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 399 D C 1.233 177.609 176.300 0.127 0.000 0.969 399 D CA 0.864 54.929 54.000 0.110 0.000 0.842 399 D CB -0.229 40.619 40.800 0.080 0.000 0.957 399 D HN 0.425 nan 8.370 nan 0.000 0.484 403 R N 1.900 122.444 120.500 0.074 0.000 2.073 403 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 403 R C 2.032 178.348 176.300 0.027 0.000 1.134 403 R CA 2.398 58.504 56.100 0.009 0.000 0.952 403 R CB -0.786 29.483 30.300 -0.051 0.000 0.850 403 R HN 0.298 nan 8.270 nan 0.000 0.433 404 G N -0.869 108.002 108.800 0.117 0.000 2.418 404 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.217 404 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.217 404 G C 1.021 175.904 174.900 -0.028 0.000 1.158 404 G CA 0.977 46.133 45.100 0.094 0.000 0.771 404 G HN 0.375 nan 8.290 nan 0.000 0.545 405 Y N 0.912 121.115 120.300 -0.163 0.000 2.200 405 Y HA 0.010 4.560 4.550 -0.000 0.000 0.290 405 Y C 2.889 178.346 175.900 -0.738 0.000 1.137 405 Y CA 1.430 59.257 58.100 -0.454 0.000 1.163 405 Y CB -0.212 37.961 38.460 -0.479 0.000 0.988 405 Y HN 0.281 nan 8.280 nan 0.000 0.518 406 E N -0.099 119.953 120.200 -0.247 0.000 2.085 406 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 406 E C 2.235 178.817 176.600 -0.029 0.000 0.994 406 E CA 1.244 57.582 56.400 -0.104 0.000 0.801 406 E CB -0.194 29.516 29.700 0.017 0.000 0.743 406 E HN 0.465 nan 8.360 nan 0.000 0.453 407 R N 0.318 120.797 120.500 -0.036 0.000 2.091 407 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 407 R C 2.377 178.740 176.300 0.105 0.000 1.136 407 R CA 1.028 57.127 56.100 -0.002 0.000 0.959 407 R CB -0.249 30.002 30.300 -0.081 0.000 0.856 407 R HN 0.169 nan 8.270 nan 0.000 0.437 408 I N 0.273 120.893 120.570 0.083 0.000 2.179 408 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 408 I C 2.165 178.366 176.117 0.140 0.000 1.088 408 I CA 1.609 62.943 61.300 0.057 0.000 1.357 408 I CB -1.182 36.734 38.000 -0.140 0.000 1.051 408 I HN 0.245 nan 8.210 nan 0.000 0.409 409 Y N 1.125 121.479 120.300 0.089 0.000 2.165 409 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 409 Y C 2.370 178.315 175.900 0.074 0.000 1.155 409 Y CA 1.349 59.503 58.100 0.089 0.000 1.164 409 Y CB -0.623 37.900 38.460 0.106 0.000 0.978 409 Y HN 0.359 nan 8.280 nan 0.000 0.513 410 N N -0.274 118.558 118.700 0.220 0.000 2.396 410 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 410 N C 1.204 176.773 175.510 0.099 0.000 1.028 410 N CA 0.784 53.914 53.050 0.134 0.000 0.893 410 N CB -0.001 38.540 38.487 0.090 0.000 0.967 410 N HN 0.423 nan 8.380 nan 0.000 0.440 411 E N -0.078 120.184 120.200 0.103 0.000 2.476 411 E HA 0.058 4.408 4.350 -0.000 0.000 0.199 411 E C 1.232 177.844 176.600 0.020 0.000 1.021 411 E CA -0.125 56.322 56.400 0.077 0.000 0.907 411 E CB 0.317 30.101 29.700 0.139 0.000 0.974 411 E HN 0.258 nan 8.360 nan 0.000 0.489 412 I N 2.014 122.581 120.570 -0.005 0.000 2.454 412 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 412 I C -1.270 174.688 176.117 -0.265 0.000 1.156 412 I CA 0.984 62.177 61.300 -0.179 0.000 1.433 412 I CB -0.286 37.563 38.000 -0.251 0.000 1.082 412 I HN 0.001 nan 8.210 nan 0.000 0.432 413 P HA -0.043 nan 4.420 nan 0.000 0.223 413 P C 0.851 178.151 177.300 -0.000 0.000 1.151 413 P CA 1.183 64.303 63.100 0.033 0.000 0.787 413 P CB 0.022 31.797 31.700 0.125 0.000 0.788 414 D N -0.912 119.481 120.400 -0.012 0.000 2.162 414 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 414 D C 1.908 178.188 176.300 -0.033 0.000 0.964 414 D CA 0.673 54.668 54.000 -0.008 0.000 0.847 414 D CB -0.688 40.118 40.800 0.010 0.000 0.988 414 D HN 0.124 nan 8.370 nan 0.000 0.480 415 I N 0.779 121.311 120.570 -0.063 0.000 2.226 415 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 415 I C 1.853 177.910 176.117 -0.100 0.000 1.100 415 I CA 0.930 62.180 61.300 -0.084 0.000 1.374 415 I CB -0.223 37.710 38.000 -0.113 0.000 1.057 415 I HN -0.060 nan 8.210 nan 0.000 0.413 416 N N 0.565 119.177 118.700 -0.147 0.000 2.520 416 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 416 N C 1.689 177.169 175.510 -0.050 0.000 1.068 416 N CA 0.658 53.634 53.050 -0.123 0.000 0.911 416 N CB 0.018 38.397 38.487 -0.181 0.000 0.961 416 N HN 0.278 nan 8.380 nan 0.000 0.446 417 L N -0.527 120.676 121.223 -0.035 0.000 1.973 417 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 417 L C 1.422 178.280 176.870 -0.020 0.000 1.073 417 L CA 1.178 56.008 54.840 -0.017 0.000 0.746 417 L CB -0.228 41.827 42.059 -0.006 0.000 0.891 417 L HN 0.174 nan 8.230 nan 0.000 0.433 418 D N -0.914 119.474 120.400 -0.020 0.000 2.328 418 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 418 D C -0.522 175.767 176.300 -0.017 0.000 1.072 418 D CA 0.361 54.352 54.000 -0.016 0.000 0.850 418 D CB 0.559 41.352 40.800 -0.011 0.000 0.922 418 D HN -0.032 nan 8.370 nan 0.000 0.516 419 V N 3.034 122.933 119.914 -0.025 0.000 2.454 419 V HA 0.260 4.380 4.120 -0.000 0.000 0.267 419 V C -2.294 173.787 176.094 -0.021 0.000 0.993 419 V CA -1.429 60.861 62.300 -0.018 0.000 0.836 419 V CB 1.572 33.379 31.823 -0.028 0.000 1.055 419 V HN -0.077 nan 8.190 nan 0.000 0.452 420 P HA 0.144 nan 4.420 nan 0.000 0.271 420 P C 0.347 177.629 177.300 -0.031 0.000 1.244 420 P CA 0.440 63.475 63.100 -0.108 0.000 0.793 420 P CB 0.279 31.860 31.700 -0.198 0.000 0.984 421 H N -2.310 116.793 119.070 0.055 0.000 3.010 421 H HA -0.122 4.434 4.556 0.000 0.000 0.272 421 H C 1.186 176.555 175.328 0.067 0.000 1.151 421 H CA 0.945 57.035 56.048 0.069 0.000 1.159 421 H CB -2.361 27.430 29.762 0.048 0.000 1.295 421 H HN 0.339 nan 8.280 nan 0.000 0.344 422 S N -0.807 114.946 115.700 0.088 0.000 2.428 422 S HA -0.063 4.407 4.470 -0.000 0.000 0.230 422 S C 1.767 176.380 174.600 0.022 0.000 1.014 422 S CA 0.709 58.917 58.200 0.014 0.000 0.957 422 S CB -0.128 63.015 63.200 -0.096 0.000 0.784 422 S HN 0.486 nan 8.310 nan 0.000 0.499 423 Y N 1.155 121.496 120.300 0.067 0.000 2.181 423 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 423 Y C 2.966 178.921 175.900 0.092 0.000 1.146 423 Y CA 1.342 59.484 58.100 0.069 0.000 1.164 423 Y CB -0.308 38.178 38.460 0.044 0.000 0.982 423 Y HN 0.302 nan 8.280 nan 0.000 0.515 424 S N -0.514 115.344 115.700 0.264 0.000 2.355 424 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 424 S C 2.094 176.812 174.600 0.196 0.000 1.031 424 S CA 1.488 59.807 58.200 0.197 0.000 0.993 424 S CB -0.782 62.520 63.200 0.171 0.000 0.859 424 S HN 0.185 nan 8.310 nan 0.000 0.453 425 V N 2.220 122.251 119.914 0.195 0.000 2.255 425 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 425 V C 2.527 178.810 176.094 0.317 0.000 1.051 425 V CA 1.971 64.421 62.300 0.248 0.000 1.018 425 V CB -0.940 30.997 31.823 0.191 0.000 0.641 425 V HN 0.558 nan 8.190 nan 0.000 0.445 426 L N 0.321 121.673 121.223 0.216 0.000 2.013 426 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 426 L C 2.460 179.515 176.870 0.308 0.000 1.073 426 L CA 2.431 57.408 54.840 0.228 0.000 0.753 426 L CB -0.837 41.316 42.059 0.157 0.000 0.890 426 L HN 0.446 nan 8.230 nan 0.000 0.432 427 E N -0.674 119.681 120.200 0.259 0.000 2.097 427 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 427 E C 2.315 179.056 176.600 0.235 0.000 1.000 427 E CA 1.491 58.020 56.400 0.214 0.000 0.804 427 E CB -0.053 29.745 29.700 0.164 0.000 0.740 427 E HN 0.521 nan 8.360 nan 0.000 0.454 428 R N -0.623 120.048 120.500 0.285 0.000 2.075 428 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 428 R C 2.337 178.930 176.300 0.489 0.000 1.126 428 R CA 1.244 57.541 56.100 0.329 0.000 0.963 428 R CB -0.431 30.035 30.300 0.277 0.000 0.858 428 R HN 0.225 nan 8.270 nan 0.000 0.435 429 F N 1.278 121.455 119.950 0.378 0.000 2.075 429 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 429 F C 2.222 178.098 175.800 0.128 0.000 1.113 429 F CA 1.294 59.348 58.000 0.089 0.000 1.218 429 F CB -0.370 38.517 39.000 -0.189 0.000 0.984 429 F HN -0.296 nan 8.300 nan 0.000 0.472 430 V N 0.316 120.414 119.914 0.307 0.000 2.282 430 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 430 V C 2.355 178.522 176.094 0.123 0.000 1.057 430 V CA 2.339 64.791 62.300 0.253 0.000 1.032 430 V CB -0.746 31.274 31.823 0.328 0.000 0.645 430 V HN 0.327 nan 8.190 nan 0.000 0.447 431 E N 0.080 120.362 120.200 0.136 0.000 2.085 431 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 431 E C 2.200 178.874 176.600 0.124 0.000 0.994 431 E CA 1.397 57.881 56.400 0.140 0.000 0.801 431 E CB -0.203 29.573 29.700 0.126 0.000 0.743 431 E HN 0.552 nan 8.360 nan 0.000 0.453 432 E N -0.473 119.763 120.200 0.060 0.000 2.150 432 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 432 E C 2.274 178.801 176.600 -0.122 0.000 0.985 432 E CA 0.939 57.334 56.400 -0.008 0.000 0.814 432 E CB -0.496 29.225 29.700 0.034 0.000 0.752 432 E HN 0.370 nan 8.360 nan 0.000 0.466 433 C N 0.433 119.606 119.300 -0.213 0.000 2.446 433 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 433 C C 2.503 177.413 174.990 -0.133 0.000 1.275 433 C CA 0.373 59.255 59.018 -0.227 0.000 1.727 433 C CB -1.202 26.400 27.740 -0.230 0.000 2.010 433 C HN 0.393 nan 8.230 nan 0.000 0.486 434 F N 1.559 121.402 119.950 -0.179 0.000 2.146 434 F HA -0.143 4.384 4.527 0.000 0.000 0.298 434 F C 2.545 178.281 175.800 -0.108 0.000 1.096 434 F CA 1.586 59.495 58.000 -0.150 0.000 1.275 434 F CB -0.524 38.412 39.000 -0.107 0.000 1.008 434 F HN 0.174 nan 8.300 nan 0.000 0.480 435 Q N 0.462 120.199 119.800 -0.105 0.000 2.181 435 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 435 Q C 2.272 178.144 176.000 -0.212 0.000 0.980 435 Q CA 1.401 57.100 55.803 -0.173 0.000 0.862 435 Q CB -0.878 27.847 28.738 -0.022 0.000 0.905 435 Q HN 0.556 nan 8.270 nan 0.000 0.429 436 A N -0.392 122.318 122.820 -0.183 0.000 2.208 436 A HA 0.302 4.622 4.320 -0.000 0.000 0.209 436 A C 1.523 179.001 177.584 -0.178 0.000 1.161 436 A CA 0.949 52.897 52.037 -0.148 0.000 0.782 436 A CB -0.193 18.738 19.000 -0.115 0.000 0.816 436 A HN 0.423 nan 8.150 nan 0.000 0.477 437 G N -0.029 108.599 108.800 -0.287 0.000 2.143 437 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 437 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 437 G C 0.762 175.460 174.900 -0.337 0.000 0.991 437 G CA 0.652 45.584 45.100 -0.280 0.000 0.689 437 G HN 1.340 nan 8.290 nan 0.000 0.522 438 I N -1.376 118.937 120.570 -0.429 0.000 3.860 438 I HA 0.569 4.739 4.170 -0.000 0.000 0.319 438 I C 0.853 176.372 176.117 -0.997 0.000 1.279 438 I CA -0.166 60.651 61.300 -0.804 0.000 1.220 438 I CB 0.110 37.828 38.000 -0.470 0.000 1.027 438 I HN 0.372 nan 8.210 nan 0.000 0.428 439 I N -0.755 119.468 120.570 -0.578 0.000 2.769 439 I HA 0.606 4.776 4.170 -0.000 0.000 0.298 439 I C 0.146 176.167 176.117 -0.159 0.000 1.128 439 I CA -0.897 60.133 61.300 -0.449 0.000 1.031 439 I CB 2.109 39.822 38.000 -0.478 0.000 1.235 439 I HN 0.071 nan 8.210 nan 0.000 0.423 440 S N 3.189 118.823 115.700 -0.109 0.000 2.589 440 S HA 0.138 4.608 4.470 -0.000 0.000 0.265 440 S C 0.944 175.624 174.600 0.134 0.000 1.342 440 S CA -0.119 58.100 58.200 0.032 0.000 1.005 440 S CB 1.274 64.479 63.200 0.009 0.000 0.909 440 S HN 0.966 nan 8.310 nan 0.000 0.555 441 K N 1.026 121.544 120.400 0.197 0.000 2.063 441 K HA -0.265 4.054 4.320 -0.000 0.000 0.208 441 K C 2.432 178.973 176.600 -0.098 0.000 1.048 441 K CA 1.932 58.224 56.287 0.008 0.000 0.928 441 K CB -0.420 32.130 32.500 0.084 0.000 0.713 441 K HN 0.900 nan 8.250 nan 0.000 0.442 442 Q N 0.396 120.180 119.800 -0.026 0.000 2.084 442 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 442 Q C 2.181 178.171 176.000 -0.017 0.000 0.978 442 Q CA 1.293 57.080 55.803 -0.027 0.000 0.844 442 Q CB -0.435 28.304 28.738 0.001 0.000 0.898 442 Q HN 0.312 nan 8.270 nan 0.000 0.426 443 L N 0.560 121.779 121.223 -0.007 0.000 2.056 443 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 443 L C 2.967 179.869 176.870 0.054 0.000 1.078 443 L CA 1.451 56.315 54.840 0.040 0.000 0.749 443 L CB -0.460 41.558 42.059 -0.068 0.000 0.901 443 L HN 0.425 nan 8.230 nan 0.000 0.433 444 R N 0.373 120.831 120.500 -0.070 0.000 2.080 444 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 444 R C 1.599 177.800 176.300 -0.166 0.000 1.137 444 R CA 2.132 58.147 56.100 -0.141 0.000 0.943 444 R CB -0.466 29.568 30.300 -0.442 0.000 0.846 444 R HN 0.380 nan 8.270 nan 0.000 0.431 445 D N 0.750 121.037 120.400 -0.188 0.000 2.264 445 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 445 D C 1.880 178.086 176.300 -0.156 0.000 0.966 445 D CA 0.586 54.484 54.000 -0.170 0.000 0.864 445 D CB -0.076 40.638 40.800 -0.144 0.000 0.933 445 D HN 0.287 nan 8.370 nan 0.000 0.499 446 L N 0.157 121.296 121.223 -0.141 0.000 2.376 446 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 446 L C 1.067 177.594 176.870 -0.571 0.000 1.133 446 L CA -0.156 54.570 54.840 -0.189 0.000 0.816 446 L CB -0.047 42.028 42.059 0.026 0.000 0.933 446 L HN 0.064 nan 8.230 nan 0.000 0.449 447 C N 2.477 121.327 119.300 -0.751 0.000 2.592 447 C HA 0.125 4.585 4.460 -0.000 0.000 0.408 447 C C -0.865 173.895 174.990 -0.384 0.000 1.436 447 C CA -1.784 56.696 59.018 -0.896 0.000 1.595 447 C CB -0.404 27.128 27.740 -0.346 0.000 2.487 447 C HN 0.195 nan 8.230 nan 0.000 0.610 448 P HA 0.000 nan 4.420 nan 0.000 0.216 448 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 448 P CB 0.000 31.766 31.700 0.109 0.000 0.726