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_A 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 0.000 175.995 176.000 -0.008 0.000 1.003 322 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 322 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 323 P HA 0.443 nan 4.420 nan 0.000 0.268 323 P C 0.114 177.385 177.300 -0.050 0.000 1.208 323 P CA -0.369 62.713 63.100 -0.031 0.000 0.777 323 P CB 0.974 32.662 31.700 -0.020 0.000 0.875 324 V N 0.365 120.222 119.914 -0.095 0.000 2.421 324 V HA 0.087 4.209 4.120 0.002 0.000 0.271 324 V C 0.650 176.647 176.094 -0.161 0.000 1.031 324 V CA -1.002 61.228 62.300 -0.117 0.000 1.032 324 V CB -0.122 31.611 31.823 -0.150 0.000 1.009 324 V HN 0.595 nan 8.190 nan 0.000 0.477 325 N N 3.948 122.615 118.700 -0.056 0.000 2.414 325 N HA -0.083 4.658 4.740 0.002 0.000 0.268 325 N C 1.070 176.575 175.510 -0.008 0.000 1.286 325 N CA 0.225 53.270 53.050 -0.009 0.000 0.896 325 N CB 0.259 38.777 38.487 0.052 0.000 1.093 325 N HN 0.793 nan 8.380 nan 0.000 0.480 326 H N 3.828 122.911 119.070 0.021 0.000 2.489 326 H HA -0.094 4.463 4.556 0.002 0.000 0.295 326 H C 1.584 176.937 175.328 0.041 0.000 1.082 326 H CA 1.002 57.065 56.048 0.024 0.000 1.295 326 H CB 0.573 30.340 29.762 0.009 0.000 1.380 326 H HN 0.562 nan 8.280 nan 0.000 0.548 327 L N -0.413 120.899 121.223 0.149 0.000 2.072 327 L HA -0.117 4.224 4.340 0.002 0.000 0.205 327 L C 2.651 179.669 176.870 0.247 0.000 1.079 327 L CA 0.389 55.329 54.840 0.167 0.000 0.752 327 L CB -0.282 41.810 42.059 0.056 0.000 0.906 327 L HN 0.026 nan 8.230 nan 0.000 0.436 328 V N -0.131 119.926 119.914 0.239 0.000 2.332 328 V HA -0.288 3.833 4.120 0.002 0.000 0.248 328 V C 2.626 178.779 176.094 0.098 0.000 1.055 328 V CA 1.614 64.020 62.300 0.176 0.000 1.038 328 V CB -0.543 31.364 31.823 0.141 0.000 0.651 328 V HN 0.383 nan 8.190 nan 0.000 0.450 329 K N -0.251 120.192 120.400 0.071 0.000 2.057 329 K HA -0.167 4.154 4.320 0.002 0.000 0.207 329 K C 2.171 178.811 176.600 0.067 0.000 1.049 329 K CA 1.294 57.609 56.287 0.046 0.000 0.931 329 K CB -0.337 32.170 32.500 0.011 0.000 0.714 329 K HN 0.497 nan 8.250 nan 0.000 0.440 330 E N 0.707 120.963 120.200 0.094 0.000 2.077 330 E HA -0.138 4.213 4.350 0.002 0.000 0.193 330 E C 2.212 178.851 176.600 0.065 0.000 0.989 330 E CA 0.859 57.309 56.400 0.084 0.000 0.800 330 E CB -0.291 29.466 29.700 0.094 0.000 0.746 330 E HN 0.335 nan 8.360 nan 0.000 0.452 331 I N 1.270 121.881 120.570 0.070 0.000 2.252 331 I HA -0.193 3.978 4.170 0.002 0.000 0.245 331 I C 1.439 177.566 176.117 0.017 0.000 1.102 331 I CA 0.475 61.795 61.300 0.034 0.000 1.385 331 I CB -0.107 37.905 38.000 0.021 0.000 1.064 331 I HN 0.007 nan 8.210 nan 0.000 0.414 335 L N 1.242 122.498 121.223 0.054 0.000 2.027 335 L HA -0.112 4.229 4.340 0.002 0.000 0.206 335 L C 2.270 179.207 176.870 0.110 0.000 1.074 335 L CA 1.769 56.661 54.840 0.087 0.000 0.745 335 L CB -0.360 41.716 42.059 0.028 0.000 0.898 335 L HN 0.244 nan 8.230 nan 0.000 0.433 336 K N -0.365 120.070 120.400 0.057 0.000 2.147 336 K HA -0.230 4.091 4.320 0.002 0.000 0.205 336 K C 2.041 178.662 176.600 0.036 0.000 1.049 336 K CA 1.319 57.628 56.287 0.035 0.000 0.936 336 K CB -0.033 32.478 32.500 0.018 0.000 0.722 336 K HN 0.096 nan 8.250 nan 0.000 0.446 337 E N 0.548 120.782 120.200 0.057 0.000 2.107 337 E HA -0.195 4.156 4.350 0.002 0.000 0.191 337 E C 1.741 178.381 176.600 0.067 0.000 0.982 337 E CA 1.086 57.517 56.400 0.052 0.000 0.809 337 E CB -0.301 29.435 29.700 0.059 0.000 0.756 337 E HN 0.339 nan 8.360 nan 0.000 0.459 338 Y N 0.718 121.020 120.300 0.005 0.000 2.224 338 Y HA -0.081 4.470 4.550 0.002 0.000 0.289 338 Y C 1.767 177.672 175.900 0.009 0.000 1.146 338 Y CA 1.610 59.715 58.100 0.008 0.000 1.182 338 Y CB -0.249 38.215 38.460 0.005 0.000 0.983 338 Y HN 0.060 nan 8.280 nan 0.000 0.524 339 L N -0.398 120.690 121.223 -0.224 0.000 2.275 339 L HA -0.205 4.136 4.340 0.002 0.000 0.215 339 L C 2.207 178.949 176.870 -0.213 0.000 1.119 339 L CA 0.859 55.535 54.840 -0.274 0.000 0.790 339 L CB -0.428 41.580 42.059 -0.084 0.000 0.919 339 L HN 0.336 nan 8.230 nan 0.000 0.443 340 L N -1.060 120.079 121.223 -0.139 0.000 2.102 340 L HA -0.089 4.252 4.340 0.002 0.000 0.202 340 L C 2.698 179.505 176.870 -0.104 0.000 1.076 340 L CA 1.452 56.236 54.840 -0.092 0.000 0.761 340 L CB -0.438 41.594 42.059 -0.045 0.000 0.921 340 L HN 0.310 nan 8.230 nan 0.000 0.444 341 S N -1.102 114.533 115.700 -0.108 0.000 2.475 341 S HA 0.144 4.615 4.470 0.002 0.000 0.224 341 S C 1.651 176.193 174.600 -0.096 0.000 1.042 341 S CA 0.473 58.633 58.200 -0.067 0.000 0.935 341 S CB 0.497 63.691 63.200 -0.010 0.000 0.801 341 S HN 0.479 nan 8.310 nan 0.000 0.509 342 G N 1.647 110.305 108.800 -0.236 0.000 2.155 342 G HA2 -0.251 3.710 3.960 0.002 0.000 0.257 342 G HA3 -0.251 3.710 3.960 0.002 0.000 0.257 342 G C -0.223 174.743 174.900 0.110 0.000 0.983 342 G CA 0.293 45.253 45.100 -0.234 0.000 0.676 342 G HN 0.614 nan 8.290 nan 0.000 0.528 343 D N 0.282 120.781 120.400 0.164 0.000 2.402 343 D HA 0.381 5.022 4.640 0.002 0.000 0.235 343 D C 1.772 178.246 176.300 0.290 0.000 1.226 343 D CA -0.433 53.682 54.000 0.192 0.000 0.918 343 D CB -0.133 40.740 40.800 0.121 0.000 1.043 343 D HN 0.296 nan 8.370 nan 0.000 0.506 344 I N 1.770 122.486 120.570 0.242 0.000 2.252 344 I HA -0.231 3.940 4.170 0.002 0.000 0.245 344 I C 2.378 178.525 176.117 0.050 0.000 1.102 344 I CA 0.454 61.806 61.300 0.088 0.000 1.385 344 I CB -0.090 37.943 38.000 0.054 0.000 1.064 344 I HN 0.302 nan 8.210 nan 0.000 0.414 345 S N 0.484 116.239 115.700 0.093 0.000 2.353 345 S HA -0.307 4.164 4.470 0.002 0.000 0.222 345 S C 2.082 176.803 174.600 0.201 0.000 1.035 345 S CA 2.085 60.363 58.200 0.130 0.000 1.025 345 S CB -0.311 62.974 63.200 0.142 0.000 0.902 345 S HN 0.476 nan 8.310 nan 0.000 0.440 346 E N 0.288 120.579 120.200 0.153 0.000 2.070 346 E HA -0.194 4.157 4.350 0.002 0.000 0.197 346 E C 2.115 178.786 176.600 0.119 0.000 1.004 346 E CA 1.236 57.713 56.400 0.128 0.000 0.805 346 E CB -0.427 29.327 29.700 0.091 0.000 0.744 346 E HN 0.599 nan 8.360 nan 0.000 0.451 347 A N 1.084 123.951 122.820 0.080 0.000 1.877 347 A HA -0.254 4.067 4.320 0.002 0.000 0.216 347 A C 2.086 179.655 177.584 -0.025 0.000 1.186 347 A CA 1.777 53.818 52.037 0.006 0.000 0.620 347 A CB -0.666 18.265 19.000 -0.115 0.000 0.822 347 A HN 0.462 nan 8.150 nan 0.000 0.443 348 E N -1.188 118.990 120.200 -0.036 0.000 2.077 348 E HA -0.267 4.084 4.350 0.002 0.000 0.193 348 E C 1.815 178.375 176.600 -0.066 0.000 0.989 348 E CA 1.465 57.818 56.400 -0.079 0.000 0.800 348 E CB -0.199 29.438 29.700 -0.106 0.000 0.746 348 E HN 0.811 nan 8.360 nan 0.000 0.452 349 H N -0.863 118.199 119.070 -0.014 0.000 2.321 349 H HA -0.132 4.425 4.556 0.002 0.000 0.300 349 H C 2.347 177.676 175.328 0.002 0.000 1.087 349 H CA 1.891 57.938 56.048 -0.001 0.000 1.319 349 H CB -0.151 29.614 29.762 0.005 0.000 1.379 349 H HN 0.257 nan 8.280 nan 0.000 0.501 350 C N -0.047 119.334 119.300 0.136 0.000 2.429 350 C HA -0.122 4.339 4.460 0.002 0.000 0.277 350 C C 2.747 177.765 174.990 0.047 0.000 1.262 350 C CA 0.700 59.764 59.018 0.077 0.000 1.733 350 C CB -0.979 26.796 27.740 0.059 0.000 2.010 350 C HN 0.491 nan 8.230 nan 0.000 0.483 351 L N 1.586 122.815 121.223 0.010 0.000 1.994 351 L HA -0.144 4.197 4.340 0.002 0.000 0.208 351 L C 2.422 179.322 176.870 0.050 0.000 1.071 351 L CA 1.938 56.768 54.840 -0.018 0.000 0.745 351 L CB -0.751 41.223 42.059 -0.142 0.000 0.892 351 L HN 0.271 nan 8.230 nan 0.000 0.431 352 K N -0.492 119.930 120.400 0.036 0.000 2.209 352 K HA -0.166 4.155 4.320 0.002 0.000 0.204 352 K C 1.832 178.469 176.600 0.062 0.000 1.048 352 K CA 1.581 57.905 56.287 0.062 0.000 0.940 352 K CB -0.182 32.321 32.500 0.006 0.000 0.729 352 K HN 0.522 nan 8.250 nan 0.000 0.451 353 E N 0.749 120.986 120.200 0.062 0.000 2.347 353 E HA -0.092 4.259 4.350 0.002 0.000 0.196 353 E C 1.792 178.421 176.600 0.050 0.000 1.008 353 E CA 0.479 56.913 56.400 0.058 0.000 0.852 353 E CB 0.001 29.741 29.700 0.065 0.000 0.783 353 E HN 0.315 nan 8.360 nan 0.000 0.505 354 L N 0.575 121.834 121.223 0.060 0.000 2.291 354 L HA -0.074 4.267 4.340 0.002 0.000 0.214 354 L C 0.490 177.382 176.870 0.036 0.000 1.120 354 L CA 0.605 55.477 54.840 0.055 0.000 0.799 354 L CB -0.355 41.752 42.059 0.081 0.000 0.925 354 L HN 0.113 nan 8.230 nan 0.000 0.446 355 E N -0.676 119.547 120.200 0.038 0.000 2.320 355 E HA -0.212 4.139 4.350 0.002 0.000 0.234 355 E C -0.089 176.482 176.600 -0.048 0.000 1.183 355 E CA 0.058 56.462 56.400 0.007 0.000 0.713 355 E CB -1.139 28.569 29.700 0.014 0.000 1.226 355 E HN 0.153 nan 8.360 nan 0.000 0.382 356 V N 0.438 120.292 119.914 -0.100 0.000 2.666 356 V HA 0.114 4.235 4.120 0.002 0.000 0.306 356 V C -1.458 174.283 176.094 -0.589 0.000 1.156 356 V CA -0.836 61.273 62.300 -0.319 0.000 1.274 356 V CB 0.905 32.655 31.823 -0.121 0.000 1.536 356 V HN 0.143 nan 8.190 nan 0.000 0.640 357 P HA -0.183 nan 4.420 nan 0.000 0.218 357 P C 1.145 178.133 177.300 -0.520 0.000 1.148 357 P CA 1.589 64.172 63.100 -0.862 0.000 0.822 357 P CB -0.014 31.468 31.700 -0.365 0.000 0.784 358 H N -4.080 114.924 119.070 -0.111 0.000 2.556 358 H HA 0.120 4.677 4.556 0.002 0.000 0.268 358 H C 1.034 176.492 175.328 0.216 0.000 0.996 358 H CA 0.161 56.242 56.048 0.055 0.000 1.157 358 H CB -1.075 28.722 29.762 0.059 0.000 1.355 358 H HN 0.051 nan 8.280 nan 0.000 0.597 359 F N 0.555 120.301 119.950 -0.339 0.000 2.661 359 F HA 0.251 4.779 4.527 0.001 0.000 0.306 359 F C 1.063 176.730 175.800 -0.222 0.000 1.094 359 F CA -0.672 57.159 58.000 -0.281 0.000 1.254 359 F CB -0.105 38.746 39.000 -0.249 0.000 1.040 359 F HN 0.277 nan 8.300 nan 0.000 0.562 360 H N -1.662 117.317 119.070 -0.151 0.000 2.489 360 H HA -0.169 4.388 4.556 0.002 0.000 0.293 360 H C 1.943 177.172 175.328 -0.166 0.000 1.066 360 H CA 1.278 57.241 56.048 -0.141 0.000 1.305 360 H CB 0.040 29.784 29.762 -0.030 0.000 1.386 360 H HN 0.518 nan 8.280 nan 0.000 0.551 361 H N 0.049 119.129 119.070 0.017 0.000 2.457 361 H HA -0.120 4.437 4.556 0.002 0.000 0.297 361 H C 2.042 177.275 175.328 -0.159 0.000 1.092 361 H CA 1.480 57.501 56.048 -0.044 0.000 1.309 361 H CB -0.078 29.667 29.762 -0.028 0.000 1.382 361 H HN 0.280 nan 8.280 nan 0.000 0.535 362 E N 0.884 120.579 120.200 -0.841 0.000 2.072 362 E HA -0.105 4.246 4.350 0.002 0.000 0.191 362 E C 2.229 178.642 176.600 -0.312 0.000 0.985 362 E CA 0.934 56.906 56.400 -0.713 0.000 0.801 362 E CB -0.362 28.383 29.700 -1.591 0.000 0.750 362 E HN 0.524 nan 8.360 nan 0.000 0.452 363 L N -0.326 120.724 121.223 -0.289 0.000 2.012 363 L HA -0.187 4.154 4.340 0.002 0.000 0.210 363 L C 2.230 179.025 176.870 -0.126 0.000 1.073 363 L CA 1.529 56.268 54.840 -0.169 0.000 0.748 363 L CB -0.401 41.547 42.059 -0.186 0.000 0.891 363 L HN 0.099 nan 8.230 nan 0.000 0.431 364 V N -0.752 119.109 119.914 -0.090 0.000 2.255 364 V HA -0.370 3.751 4.120 0.002 0.000 0.247 364 V C 2.239 178.247 176.094 -0.144 0.000 1.051 364 V CA 2.352 64.603 62.300 -0.081 0.000 1.018 364 V CB -1.028 30.800 31.823 0.009 0.000 0.641 364 V HN 0.668 nan 8.190 nan 0.000 0.445 365 Y N 1.244 121.421 120.300 -0.204 0.000 2.097 365 Y HA -0.265 4.286 4.550 0.002 0.000 0.282 365 Y C 2.596 178.374 175.900 -0.204 0.000 1.152 365 Y CA 2.267 60.243 58.100 -0.208 0.000 1.136 365 Y CB -0.354 38.019 38.460 -0.145 0.000 0.975 365 Y HN 0.347 nan 8.280 nan 0.000 0.498 366 E N 0.091 120.185 120.200 -0.177 0.000 2.085 366 E HA -0.238 4.113 4.350 0.002 0.000 0.194 366 E C 2.362 178.796 176.600 -0.277 0.000 0.994 366 E CA 0.976 57.227 56.400 -0.248 0.000 0.801 366 E CB -0.367 29.277 29.700 -0.093 0.000 0.743 366 E HN 0.616 nan 8.360 nan 0.000 0.453 367 A N 1.369 124.049 122.820 -0.234 0.000 1.877 367 A HA -0.172 4.149 4.320 0.002 0.000 0.216 367 A C 2.195 179.568 177.584 -0.352 0.000 1.186 367 A CA 1.142 53.046 52.037 -0.221 0.000 0.620 367 A CB -0.602 18.302 19.000 -0.160 0.000 0.822 367 A HN 0.128 nan 8.150 nan 0.000 0.443 368 I N -0.134 120.154 120.570 -0.470 0.000 2.226 368 I HA -0.150 4.021 4.170 0.002 0.000 0.245 368 I C 1.199 176.992 176.117 -0.540 0.000 1.100 368 I CA 0.233 61.142 61.300 -0.652 0.000 1.374 368 I CB -0.600 36.993 38.000 -0.678 0.000 1.057 368 I HN 0.069 nan 8.210 nan 0.000 0.413 372 L N 0.795 121.896 121.223 -0.203 0.000 2.083 372 L HA -0.115 4.226 4.340 0.002 0.000 0.209 372 L C 2.158 178.984 176.870 -0.073 0.000 1.083 372 L CA 2.155 56.921 54.840 -0.123 0.000 0.752 372 L CB -0.349 41.609 42.059 -0.168 0.000 0.899 372 L HN 0.492 nan 8.230 nan 0.000 0.433 373 E N -0.275 119.870 120.200 -0.091 0.000 2.435 373 E HA -0.021 4.330 4.350 0.002 0.000 0.195 373 E C 0.988 177.569 176.600 -0.031 0.000 1.029 373 E CA 0.175 56.539 56.400 -0.060 0.000 0.865 373 E CB 0.213 29.869 29.700 -0.075 0.000 0.833 373 E HN 0.457 nan 8.360 nan 0.000 0.510 374 S N 0.283 115.969 115.700 -0.023 0.000 2.603 374 S HA 0.196 4.667 4.470 0.002 0.000 0.268 374 S C 0.230 174.840 174.600 0.016 0.000 1.317 374 S CA -0.633 57.566 58.200 -0.001 0.000 1.012 374 S CB 1.625 64.834 63.200 0.015 0.000 0.926 374 S HN -0.173 nan 8.310 nan 0.000 0.539 375 T N 2.085 116.647 114.554 0.015 0.000 2.794 375 T HA 0.693 5.044 4.350 0.002 0.000 0.280 375 T C 0.812 175.521 174.700 0.014 0.000 0.987 375 T CA 0.512 62.620 62.100 0.015 0.000 0.993 375 T CB 0.575 69.448 68.868 0.008 0.000 0.939 375 T HN 1.516 nan 8.240 nan 0.000 0.449 376 G N 2.940 111.744 108.800 0.007 0.000 2.525 376 G HA2 -0.187 3.774 3.960 0.002 0.000 0.248 376 G HA3 -0.187 3.774 3.960 0.002 0.000 0.248 376 G C 0.231 175.130 174.900 -0.001 0.000 1.238 376 G CA 0.041 45.137 45.100 -0.007 0.000 0.926 376 G HN 0.624 nan 8.290 nan 0.000 0.574 377 E N 0.006 120.203 120.200 -0.003 0.000 2.541 377 E HA 0.094 4.445 4.350 0.002 0.000 0.219 377 E C 2.607 179.262 176.600 0.092 0.000 0.922 377 E CA 0.927 57.327 56.400 -0.001 0.000 1.095 377 E CB 0.536 30.186 29.700 -0.082 0.000 1.112 377 E HN 0.576 nan 8.360 nan 0.000 0.516 378 S N 1.646 117.386 115.700 0.066 0.000 2.356 378 S HA -0.108 4.363 4.470 0.002 0.000 0.223 378 S C 2.315 176.978 174.600 0.104 0.000 1.032 378 S CA 1.059 59.300 58.200 0.068 0.000 1.005 378 S CB -0.300 62.914 63.200 0.023 0.000 0.867 378 S HN 0.218 nan 8.310 nan 0.000 0.449 379 A N 1.410 124.291 122.820 0.102 0.000 1.902 379 A HA 0.044 4.365 4.320 0.002 0.000 0.217 379 A C 1.960 179.658 177.584 0.191 0.000 1.181 379 A CA 1.500 53.598 52.037 0.102 0.000 0.623 379 A CB -1.165 17.868 19.000 0.054 0.000 0.818 379 A HN 0.514 nan 8.150 nan 0.000 0.443 380 F N 0.960 120.955 119.950 0.076 0.000 2.065 380 F HA -0.114 4.414 4.527 0.002 0.000 0.298 380 F C 1.278 177.220 175.800 0.236 0.000 1.112 380 F CA 1.518 59.623 58.000 0.175 0.000 1.212 380 F CB -0.300 38.793 39.000 0.154 0.000 0.975 380 F HN 0.076 nan 8.300 nan 0.000 0.476 384 L N 2.518 123.884 121.223 0.239 0.000 1.990 384 L HA -0.177 4.164 4.340 0.002 0.000 0.213 384 L C 1.920 178.809 176.870 0.032 0.000 1.072 384 L CA 2.472 57.316 54.840 0.007 0.000 0.755 384 L CB -0.652 41.327 42.059 -0.133 0.000 0.889 384 L HN 0.171 nan 8.230 nan 0.000 0.432 385 D N -0.807 119.651 120.400 0.098 0.000 2.144 385 D HA -0.180 4.461 4.640 0.002 0.000 0.199 385 D C 2.158 178.495 176.300 0.061 0.000 0.984 385 D CA 1.494 55.551 54.000 0.095 0.000 0.834 385 D CB -0.271 40.618 40.800 0.148 0.000 0.955 385 D HN 0.353 nan 8.370 nan 0.000 0.465 386 L N 0.515 121.756 121.223 0.031 0.000 2.017 386 L HA -0.095 4.246 4.340 0.002 0.000 0.208 386 L C 2.139 178.962 176.870 -0.078 0.000 1.073 386 L CA 1.425 56.159 54.840 -0.176 0.000 0.745 386 L CB -0.524 41.260 42.059 -0.457 0.000 0.894 386 L HN 0.015 nan 8.230 nan 0.000 0.432 387 L N -0.788 120.434 121.223 -0.001 0.000 2.083 387 L HA -0.234 4.107 4.340 0.002 0.000 0.209 387 L C 2.590 179.514 176.870 0.089 0.000 1.083 387 L CA 1.459 56.332 54.840 0.054 0.000 0.752 387 L CB -0.563 41.562 42.059 0.111 0.000 0.899 387 L HN 0.289 nan 8.230 nan 0.000 0.433 388 K N -0.649 119.784 120.400 0.054 0.000 2.025 388 K HA -0.158 4.163 4.320 0.002 0.000 0.207 388 K C 2.428 179.111 176.600 0.138 0.000 1.049 388 K CA 1.564 57.899 56.287 0.081 0.000 0.933 388 K CB -0.235 32.282 32.500 0.029 0.000 0.714 388 K HN 0.076 nan 8.250 nan 0.000 0.438 389 S N 1.008 116.751 115.700 0.072 0.000 2.356 389 S HA -0.081 4.390 4.470 0.002 0.000 0.223 389 S C 1.909 176.535 174.600 0.044 0.000 1.032 389 S CA 1.019 59.249 58.200 0.049 0.000 1.005 389 S CB -0.213 62.991 63.200 0.008 0.000 0.867 389 S HN 0.186 nan 8.310 nan 0.000 0.449 390 L N -0.744 120.499 121.223 0.032 0.000 2.093 390 L HA -0.065 4.276 4.340 0.002 0.000 0.208 390 L C 2.308 179.225 176.870 0.078 0.000 1.085 390 L CA 1.436 56.284 54.840 0.013 0.000 0.755 390 L CB -0.527 41.516 42.059 -0.027 0.000 0.904 390 L HN 0.501 nan 8.230 nan 0.000 0.435 391 W N 1.511 122.796 121.300 -0.025 0.000 2.379 391 W HA -0.184 4.476 4.660 0.002 0.000 0.307 391 W C 2.484 178.995 176.519 -0.014 0.000 1.200 391 W CA 1.407 58.747 57.345 -0.008 0.000 1.297 391 W CB 0.067 29.525 29.460 -0.002 0.000 1.140 391 W HN -0.112 nan 8.180 nan 0.000 0.507 392 K N -0.132 120.358 120.400 0.150 0.000 2.211 392 K HA -0.116 4.205 4.320 0.002 0.000 0.203 392 K C 1.914 178.438 176.600 -0.127 0.000 1.050 392 K CA 1.522 57.799 56.287 -0.016 0.000 0.945 392 K CB -0.404 32.166 32.500 0.118 0.000 0.732 392 K HN 0.166 nan 8.250 nan 0.000 0.451 393 S N -0.232 115.412 115.700 -0.095 0.000 2.631 393 S HA 0.078 4.549 4.470 0.002 0.000 0.217 393 S C 0.549 175.066 174.600 -0.138 0.000 0.958 393 S CA 0.023 58.161 58.200 -0.103 0.000 0.920 393 S CB 0.133 63.291 63.200 -0.071 0.000 0.776 393 S HN 0.129 nan 8.310 nan 0.000 0.517 394 S N -0.059 115.509 115.700 -0.220 0.000 3.380 394 S HA -0.190 4.281 4.470 0.002 0.000 0.300 394 S C 1.080 175.618 174.600 -0.103 0.000 1.255 394 S CA 1.239 59.310 58.200 -0.214 0.000 0.963 394 S CB -2.379 60.717 63.200 -0.172 0.000 1.106 394 S HN 0.758 nan 8.310 nan 0.000 0.629 395 T N 0.785 115.299 114.554 -0.066 0.000 2.812 395 T HA 0.150 4.501 4.350 0.002 0.000 0.264 395 T C 0.825 175.584 174.700 0.098 0.000 1.042 395 T CA 0.972 63.074 62.100 0.003 0.000 1.140 395 T CB 0.001 68.842 68.868 -0.046 0.000 0.870 395 T HN 0.513 nan 8.240 nan 0.000 0.445 396 I N 1.858 122.469 120.570 0.069 0.000 2.330 396 I HA 0.220 4.391 4.170 0.002 0.000 0.289 396 I C 0.317 176.508 176.117 0.123 0.000 1.001 396 I CA -0.524 60.872 61.300 0.161 0.000 1.193 396 I CB 1.621 39.725 38.000 0.173 0.000 1.345 396 I HN -0.034 nan 8.210 nan 0.000 0.461 397 T N 5.503 120.134 114.554 0.128 0.000 2.813 397 T HA 0.091 4.442 4.350 0.002 0.000 0.297 397 T C 1.469 176.271 174.700 0.171 0.000 1.036 397 T CA -0.288 61.862 62.100 0.082 0.000 1.044 397 T CB 1.012 69.924 68.868 0.074 0.000 0.993 397 T HN 0.405 nan 8.240 nan 0.000 0.535 398 I N 1.851 122.517 120.570 0.160 0.000 2.163 398 I HA -0.144 4.027 4.170 0.002 0.000 0.243 398 I C 2.141 178.358 176.117 0.166 0.000 1.085 398 I CA 1.954 63.391 61.300 0.227 0.000 1.347 398 I CB -0.655 37.456 38.000 0.185 0.000 1.044 398 I HN 0.793 nan 8.210 nan 0.000 0.408 399 D N -0.198 120.276 120.400 0.124 0.000 2.323 399 D HA -0.118 4.523 4.640 0.002 0.000 0.209 399 D C 1.084 177.457 176.300 0.122 0.000 0.973 399 D CA 0.233 54.294 54.000 0.102 0.000 0.874 399 D CB -0.117 40.728 40.800 0.075 0.000 0.930 399 D HN 0.296 nan 8.370 nan 0.000 0.521 403 R N 0.897 121.441 120.500 0.073 0.000 2.075 403 R HA -0.009 4.332 4.340 0.002 0.000 0.232 403 R C 1.984 178.297 176.300 0.022 0.000 1.126 403 R CA 2.104 58.203 56.100 -0.002 0.000 0.963 403 R CB -0.460 29.786 30.300 -0.090 0.000 0.858 403 R HN 0.373 nan 8.270 nan 0.000 0.435 404 G N -0.353 108.522 108.800 0.125 0.000 2.446 404 G HA2 -0.288 3.674 3.960 0.002 0.000 0.217 404 G HA3 -0.288 3.674 3.960 0.002 0.000 0.217 404 G C 0.978 175.878 174.900 0.001 0.000 1.168 404 G CA 0.877 46.042 45.100 0.108 0.000 0.771 404 G HN 0.342 nan 8.290 nan 0.000 0.551 405 Y N 0.944 121.153 120.300 -0.152 0.000 2.242 405 Y HA 0.019 4.570 4.550 0.002 0.000 0.291 405 Y C 2.875 178.380 175.900 -0.658 0.000 1.137 405 Y CA 1.407 59.253 58.100 -0.424 0.000 1.181 405 Y CB -0.164 38.007 38.460 -0.482 0.000 0.989 405 Y HN 0.303 nan 8.280 nan 0.000 0.527 406 E N -0.243 119.840 120.200 -0.195 0.000 2.110 406 E HA -0.215 4.136 4.350 0.002 0.000 0.193 406 E C 2.224 178.818 176.600 -0.009 0.000 0.988 406 E CA 1.044 57.401 56.400 -0.071 0.000 0.804 406 E CB -0.127 29.585 29.700 0.020 0.000 0.745 406 E HN 0.451 nan 8.360 nan 0.000 0.458 407 R N 0.425 120.908 120.500 -0.028 0.000 2.073 407 R HA -0.125 4.216 4.340 0.002 0.000 0.234 407 R C 2.399 178.762 176.300 0.105 0.000 1.134 407 R CA 1.088 57.184 56.100 -0.005 0.000 0.952 407 R CB -0.307 29.934 30.300 -0.098 0.000 0.850 407 R HN 0.161 nan 8.270 nan 0.000 0.433 408 I N 0.396 121.028 120.570 0.104 0.000 2.151 408 I HA -0.335 3.836 4.170 0.002 0.000 0.243 408 I C 2.196 178.403 176.117 0.151 0.000 1.080 408 I CA 1.769 63.108 61.300 0.066 0.000 1.339 408 I CB -1.133 36.791 38.000 -0.126 0.000 1.039 408 I HN 0.288 nan 8.210 nan 0.000 0.409 409 Y N 0.539 120.884 120.300 0.074 0.000 2.274 409 Y HA -0.293 4.258 4.550 0.001 0.000 0.290 409 Y C 2.596 178.532 175.900 0.059 0.000 1.145 409 Y CA 1.170 59.313 58.100 0.072 0.000 1.203 409 Y CB -0.415 38.102 38.460 0.094 0.000 0.984 409 Y HN 0.334 nan 8.280 nan 0.000 0.533 410 N N 0.564 119.388 118.700 0.207 0.000 2.142 410 N HA -0.167 4.574 4.740 0.002 0.000 0.186 410 N C 1.310 176.878 175.510 0.097 0.000 1.023 410 N CA 1.457 54.582 53.050 0.125 0.000 0.852 410 N CB -0.078 38.456 38.487 0.078 0.000 0.998 410 N HN 0.282 nan 8.380 nan 0.000 0.424 411 E N -0.687 119.571 120.200 0.097 0.000 2.474 411 E HA 0.003 4.354 4.350 0.002 0.000 0.194 411 E C 1.378 177.988 176.600 0.016 0.000 1.041 411 E CA -0.169 56.275 56.400 0.073 0.000 0.874 411 E CB 0.142 29.920 29.700 0.131 0.000 0.914 411 E HN 0.387 nan 8.360 nan 0.000 0.498 412 I N 2.421 122.983 120.570 -0.013 0.000 2.335 412 I HA -0.176 3.995 4.170 0.002 0.000 0.251 412 I C -1.053 174.905 176.117 -0.265 0.000 1.129 412 I CA 1.270 62.457 61.300 -0.189 0.000 1.402 412 I CB -0.385 37.449 38.000 -0.277 0.000 1.069 412 I HN 0.027 nan 8.210 nan 0.000 0.424 413 P HA -0.127 nan 4.420 nan 0.000 0.219 413 P C 1.035 178.343 177.300 0.014 0.000 1.150 413 P CA 1.496 64.628 63.100 0.053 0.000 0.814 413 P CB -0.163 31.619 31.700 0.137 0.000 0.787 414 D N 0.095 120.497 120.400 0.003 0.000 2.117 414 D HA -0.074 4.567 4.640 0.002 0.000 0.198 414 D C 2.192 178.479 176.300 -0.023 0.000 0.982 414 D CA 0.965 54.967 54.000 0.003 0.000 0.828 414 D CB -0.460 40.350 40.800 0.016 0.000 0.967 414 D HN 0.245 nan 8.370 nan 0.000 0.464 415 I N 0.840 121.376 120.570 -0.057 0.000 2.252 415 I HA -0.236 3.935 4.170 0.002 0.000 0.245 415 I C 2.138 178.201 176.117 -0.090 0.000 1.102 415 I CA 0.861 62.112 61.300 -0.081 0.000 1.385 415 I CB -0.287 37.641 38.000 -0.120 0.000 1.064 415 I HN -0.075 nan 8.210 nan 0.000 0.414 416 N N 1.059 119.683 118.700 -0.128 0.000 2.309 416 N HA -0.137 4.604 4.740 0.002 0.000 0.182 416 N C 1.894 177.391 175.510 -0.022 0.000 1.018 416 N CA 0.627 53.623 53.050 -0.088 0.000 0.876 416 N CB 0.011 38.433 38.487 -0.109 0.000 0.972 416 N HN 0.245 nan 8.380 nan 0.000 0.434 417 L N -0.234 120.983 121.223 -0.010 0.000 2.093 417 L HA -0.096 4.245 4.340 0.002 0.000 0.208 417 L C 1.036 177.898 176.870 -0.014 0.000 1.085 417 L CA 1.223 56.062 54.840 -0.001 0.000 0.755 417 L CB -0.068 41.996 42.059 0.009 0.000 0.904 417 L HN 0.215 nan 8.230 nan 0.000 0.435 418 D N -1.546 118.841 120.400 -0.020 0.000 2.301 418 D HA 0.079 4.720 4.640 0.002 0.000 0.206 418 D C 0.120 176.406 176.300 -0.025 0.000 0.979 418 D CA 0.574 54.562 54.000 -0.020 0.000 0.874 418 D CB 0.655 41.444 40.800 -0.019 0.000 0.968 418 D HN 0.025 nan 8.370 nan 0.000 0.510 419 V N 3.145 123.039 119.914 -0.033 0.000 2.305 419 V HA 0.275 4.396 4.120 0.002 0.000 0.275 419 V C -2.393 173.682 176.094 -0.032 0.000 1.020 419 V CA -1.748 60.536 62.300 -0.028 0.000 0.811 419 V CB 1.602 33.406 31.823 -0.032 0.000 1.031 419 V HN -0.140 nan 8.190 nan 0.000 0.439 420 P HA 0.149 nan 4.420 nan 0.000 0.268 420 P C 0.455 177.702 177.300 -0.088 0.000 1.208 420 P CA 0.472 63.484 63.100 -0.146 0.000 0.777 420 P CB 0.169 31.723 31.700 -0.243 0.000 0.875 421 H N -1.212 117.897 119.070 0.065 0.000 3.641 421 H HA -0.152 4.406 4.556 0.002 0.000 0.193 421 H C 1.371 176.746 175.328 0.078 0.000 1.013 421 H CA 1.169 57.263 56.048 0.076 0.000 1.212 421 H CB -2.178 27.615 29.762 0.051 0.000 1.089 421 H HN 0.325 nan 8.280 nan 0.000 0.339 422 S N -0.291 115.475 115.700 0.109 0.000 2.383 422 S HA -0.165 4.306 4.470 0.002 0.000 0.229 422 S C 1.772 176.392 174.600 0.033 0.000 1.030 422 S CA 1.488 59.703 58.200 0.025 0.000 1.002 422 S CB -0.307 62.838 63.200 -0.091 0.000 0.829 422 S HN 0.504 nan 8.310 nan 0.000 0.467 423 Y N 1.076 121.419 120.300 0.071 0.000 2.207 423 Y HA -0.165 4.386 4.550 0.001 0.000 0.287 423 Y C 2.994 178.951 175.900 0.094 0.000 1.156 423 Y CA 1.416 59.559 58.100 0.072 0.000 1.182 423 Y CB -0.348 38.142 38.460 0.050 0.000 0.979 423 Y HN 0.278 nan 8.280 nan 0.000 0.521 424 S N -0.761 115.100 115.700 0.269 0.000 2.371 424 S HA -0.134 4.337 4.470 0.002 0.000 0.224 424 S C 2.082 176.798 174.600 0.194 0.000 1.029 424 S CA 1.229 59.549 58.200 0.200 0.000 0.978 424 S CB -0.630 62.672 63.200 0.169 0.000 0.833 424 S HN 0.188 nan 8.310 nan 0.000 0.466 425 V N 2.126 122.156 119.914 0.194 0.000 2.343 425 V HA -0.103 4.018 4.120 0.002 0.000 0.247 425 V C 2.438 178.716 176.094 0.307 0.000 1.051 425 V CA 1.725 64.176 62.300 0.252 0.000 1.036 425 V CB -0.764 31.183 31.823 0.206 0.000 0.654 425 V HN 0.490 nan 8.190 nan 0.000 0.451 426 L N 0.543 121.886 121.223 0.201 0.000 2.017 426 L HA -0.194 4.147 4.340 0.002 0.000 0.208 426 L C 2.481 179.523 176.870 0.287 0.000 1.073 426 L CA 2.465 57.427 54.840 0.203 0.000 0.745 426 L CB -0.788 41.347 42.059 0.127 0.000 0.894 426 L HN 0.478 nan 8.230 nan 0.000 0.432 427 E N -0.583 119.764 120.200 0.245 0.000 2.070 427 E HA -0.290 4.061 4.350 0.002 0.000 0.197 427 E C 2.289 179.031 176.600 0.236 0.000 1.004 427 E CA 1.627 58.154 56.400 0.210 0.000 0.805 427 E CB -0.101 29.694 29.700 0.160 0.000 0.744 427 E HN 0.514 nan 8.360 nan 0.000 0.451 428 R N -0.663 120.010 120.500 0.288 0.000 2.092 428 R HA -0.119 4.222 4.340 0.002 0.000 0.231 428 R C 2.357 178.936 176.300 0.465 0.000 1.119 428 R CA 1.297 57.599 56.100 0.336 0.000 0.970 428 R CB -0.463 30.023 30.300 0.311 0.000 0.864 428 R HN 0.247 nan 8.270 nan 0.000 0.440 429 F N 1.353 121.500 119.950 0.329 0.000 2.075 429 F HA -0.200 4.329 4.527 0.002 0.000 0.297 429 F C 2.189 178.032 175.800 0.070 0.000 1.113 429 F CA 1.264 59.248 58.000 -0.026 0.000 1.218 429 F CB -0.310 38.526 39.000 -0.274 0.000 0.984 429 F HN -0.299 nan 8.300 nan 0.000 0.472 430 V N 0.267 120.373 119.914 0.319 0.000 2.282 430 V HA -0.341 3.780 4.120 0.002 0.000 0.249 430 V C 2.343 178.523 176.094 0.143 0.000 1.057 430 V CA 2.332 64.795 62.300 0.271 0.000 1.032 430 V CB -0.747 31.279 31.823 0.339 0.000 0.645 430 V HN 0.315 nan 8.190 nan 0.000 0.447 431 E N -0.024 120.263 120.200 0.146 0.000 2.110 431 E HA -0.186 4.165 4.350 0.002 0.000 0.193 431 E C 2.235 178.905 176.600 0.116 0.000 0.988 431 E CA 1.165 57.654 56.400 0.150 0.000 0.804 431 E CB -0.189 29.591 29.700 0.134 0.000 0.745 431 E HN 0.549 nan 8.360 nan 0.000 0.458 432 E N -0.373 119.851 120.200 0.041 0.000 2.077 432 E HA -0.160 4.191 4.350 0.002 0.000 0.193 432 E C 2.280 178.793 176.600 -0.145 0.000 0.989 432 E CA 1.127 57.502 56.400 -0.042 0.000 0.800 432 E CB -0.495 29.172 29.700 -0.056 0.000 0.746 432 E HN 0.366 nan 8.360 nan 0.000 0.452 433 C N 0.560 119.724 119.300 -0.226 0.000 2.425 433 C HA -0.115 4.346 4.460 0.002 0.000 0.277 433 C C 2.486 177.388 174.990 -0.146 0.000 1.280 433 C CA 0.232 59.112 59.018 -0.230 0.000 1.744 433 C CB -1.232 26.397 27.740 -0.186 0.000 1.989 433 C HN 0.353 nan 8.230 nan 0.000 0.491 434 F N 1.775 121.618 119.950 -0.179 0.000 2.102 434 F HA -0.161 4.367 4.527 0.002 0.000 0.298 434 F C 2.550 178.272 175.800 -0.129 0.000 1.105 434 F CA 1.703 59.611 58.000 -0.153 0.000 1.239 434 F CB -0.574 38.370 39.000 -0.094 0.000 0.991 434 F HN 0.194 nan 8.300 nan 0.000 0.474 435 Q N 0.189 119.886 119.800 -0.172 0.000 2.226 435 Q HA -0.093 4.248 4.340 0.002 0.000 0.204 435 Q C 2.314 178.178 176.000 -0.227 0.000 0.975 435 Q CA 1.238 56.910 55.803 -0.218 0.000 0.866 435 Q CB -0.858 27.844 28.738 -0.060 0.000 0.915 435 Q HN 0.541 nan 8.270 nan 0.000 0.440 436 A N -0.161 122.532 122.820 -0.211 0.000 2.167 436 A HA 0.245 4.566 4.320 0.002 0.000 0.214 436 A C 1.593 179.028 177.584 -0.249 0.000 1.151 436 A CA 1.139 53.061 52.037 -0.191 0.000 0.735 436 A CB -0.222 18.676 19.000 -0.171 0.000 0.802 436 A HN 0.437 nan 8.150 nan 0.000 0.467 437 G N -0.327 108.254 108.800 -0.365 0.000 2.141 437 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 437 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 437 G C 0.752 175.280 174.900 -0.619 0.000 0.982 437 G CA 0.530 45.390 45.100 -0.399 0.000 0.662 437 G HN 1.301 nan 8.290 nan 0.000 0.527 438 I N -1.079 119.059 120.570 -0.721 0.000 3.883 438 I HA 0.569 4.740 4.170 0.002 0.000 0.326 438 I C 0.878 176.381 176.117 -1.023 0.000 1.283 438 I CA -0.175 60.344 61.300 -1.302 0.000 1.161 438 I CB 0.066 37.529 38.000 -0.893 0.000 1.012 438 I HN 0.389 nan 8.210 nan 0.000 0.421 439 I N -0.821 119.424 120.570 -0.542 0.000 2.865 439 I HA 0.624 4.795 4.170 0.002 0.000 0.302 439 I C 0.048 176.123 176.117 -0.070 0.000 1.140 439 I CA -0.866 60.234 61.300 -0.333 0.000 1.021 439 I CB 2.174 39.946 38.000 -0.380 0.000 1.233 439 I HN 0.059 nan 8.210 nan 0.000 0.427 440 S N 3.029 118.713 115.700 -0.026 0.000 2.600 440 S HA 0.227 4.698 4.470 0.002 0.000 0.265 440 S C 0.864 175.550 174.600 0.144 0.000 1.325 440 S CA -0.431 57.819 58.200 0.083 0.000 1.002 440 S CB 1.500 64.727 63.200 0.045 0.000 0.921 440 S HN 0.913 nan 8.310 nan 0.000 0.554 441 K N 0.687 121.195 120.400 0.180 0.000 2.103 441 K HA -0.243 4.078 4.320 0.002 0.000 0.207 441 K C 2.457 178.980 176.600 -0.129 0.000 1.048 441 K CA 1.931 58.188 56.287 -0.049 0.000 0.930 441 K CB -0.347 32.174 32.500 0.035 0.000 0.716 441 K HN 0.888 nan 8.250 nan 0.000 0.444 442 Q N 0.200 119.977 119.800 -0.037 0.000 2.123 442 Q HA -0.116 4.225 4.340 0.002 0.000 0.199 442 Q C 2.119 178.113 176.000 -0.010 0.000 0.966 442 Q CA 0.955 56.740 55.803 -0.029 0.000 0.845 442 Q CB -0.288 28.451 28.738 0.001 0.000 0.907 442 Q HN 0.284 nan 8.270 nan 0.000 0.439 443 L N 0.736 121.960 121.223 0.002 0.000 2.056 443 L HA -0.133 4.208 4.340 0.002 0.000 0.207 443 L C 2.993 179.912 176.870 0.082 0.000 1.078 443 L CA 1.463 56.337 54.840 0.057 0.000 0.749 443 L CB -0.456 41.569 42.059 -0.057 0.000 0.901 443 L HN 0.419 nan 8.230 nan 0.000 0.433 444 R N 0.355 120.816 120.500 -0.065 0.000 2.083 444 R HA -0.220 4.121 4.340 0.002 0.000 0.237 444 R C 1.582 177.794 176.300 -0.147 0.000 1.137 444 R CA 2.188 58.203 56.100 -0.141 0.000 0.951 444 R CB -0.456 29.543 30.300 -0.502 0.000 0.851 444 R HN 0.404 nan 8.270 nan 0.000 0.434 445 D N 0.741 121.039 120.400 -0.170 0.000 2.219 445 D HA -0.101 4.540 4.640 0.002 0.000 0.205 445 D C 1.944 178.166 176.300 -0.130 0.000 0.970 445 D CA 0.682 54.594 54.000 -0.147 0.000 0.851 445 D CB -0.104 40.620 40.800 -0.127 0.000 0.943 445 D HN 0.298 nan 8.370 nan 0.000 0.488 446 L N 0.354 121.519 121.223 -0.097 0.000 2.465 446 L HA -0.030 4.312 4.340 0.002 0.000 0.224 446 L C 1.155 177.689 176.870 -0.561 0.000 1.145 446 L CA -0.167 54.585 54.840 -0.148 0.000 0.834 446 L CB -0.071 42.039 42.059 0.085 0.000 0.944 446 L HN 0.052 nan 8.230 nan 0.000 0.451 447 C N 2.341 121.220 119.300 -0.701 0.000 2.592 447 C HA 0.123 4.584 4.460 0.002 0.000 0.408 447 C C -0.976 173.762 174.990 -0.420 0.000 1.436 447 C CA -1.753 56.719 59.018 -0.909 0.000 1.595 447 C CB -0.403 27.152 27.740 -0.307 0.000 2.487 447 C HN 0.170 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 63.063 63.100 -0.062 0.000 0.800 448 P CB 0.000 31.751 31.700 0.084 0.000 0.726