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 2ios_1_A DATA FIRST_RESID 323 DATA SEQUENCE PVNHLVKEID MLLKEYLLSG DISEAEHXLK ELEVPHFHHE LVYEAIVMVL DATA SEQUENCE ESTGESAFKM ILDLLKSLWK SSTITIDQMK RGYERIYNEI PDINLDVPHS DATA SEQUENCE YSVLERFVEE CFQAGIISKQ LRDLXP 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 323 P HA 0.000 nan 4.420 nan 0.000 0.216 323 P C 0.000 177.265 177.300 -0.059 0.000 1.155 323 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 323 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 324 V N 1.561 121.418 119.914 -0.095 0.000 2.546 324 V HA 0.296 4.351 4.120 -0.107 0.000 0.284 324 V C 0.777 176.784 176.094 -0.144 0.000 1.050 324 V CA -0.676 61.571 62.300 -0.088 0.000 0.981 324 V CB 1.131 32.913 31.823 -0.069 0.000 0.990 324 V HN 0.725 nan 8.190 nan 0.000 0.474 325 N N 3.217 121.879 118.700 -0.064 0.000 2.294 325 N HA -0.105 4.571 4.740 -0.107 0.000 0.263 325 N C 1.106 176.594 175.510 -0.037 0.000 1.281 325 N CA 0.500 53.526 53.050 -0.039 0.000 0.846 325 N CB 0.322 38.814 38.487 0.007 0.000 1.061 325 N HN 0.685 nan 8.380 nan 0.000 0.478 326 H N 3.841 122.912 119.070 0.002 0.000 2.495 326 H HA -0.021 4.471 4.556 -0.107 0.000 0.287 326 H C 1.534 176.886 175.328 0.040 0.000 1.033 326 H CA 0.767 56.825 56.048 0.016 0.000 1.307 326 H CB 0.624 30.387 29.762 0.001 0.000 1.401 326 H HN 0.521 nan 8.280 nan 0.000 0.555 327 L N -0.251 121.063 121.223 0.152 0.000 2.072 327 L HA -0.117 4.159 4.340 -0.107 0.000 0.205 327 L C 2.625 179.663 176.870 0.280 0.000 1.079 327 L CA 0.462 55.416 54.840 0.190 0.000 0.752 327 L CB -0.381 41.744 42.059 0.109 0.000 0.906 327 L HN 0.038 nan 8.230 nan 0.000 0.436 328 V N 0.087 120.176 119.914 0.293 0.000 2.287 328 V HA -0.341 3.715 4.120 -0.107 0.000 0.248 328 V C 2.796 178.959 176.094 0.115 0.000 1.053 328 V CA 1.974 64.408 62.300 0.223 0.000 1.027 328 V CB -0.616 31.320 31.823 0.188 0.000 0.646 328 V HN 0.330 nan 8.190 nan 0.000 0.447 329 K N -1.100 119.349 120.400 0.083 0.000 2.032 329 K HA -0.171 4.085 4.320 -0.107 0.000 0.209 329 K C 2.162 178.805 176.600 0.072 0.000 1.048 329 K CA 1.414 57.735 56.287 0.056 0.000 0.927 329 K CB -0.510 32.008 32.500 0.030 0.000 0.712 329 K HN 0.625 nan 8.250 nan 0.000 0.441 330 E N 0.036 120.295 120.200 0.099 0.000 2.072 330 E HA -0.007 4.279 4.350 -0.107 0.000 0.191 330 E C 2.095 178.736 176.600 0.068 0.000 0.985 330 E CA 1.087 57.539 56.400 0.087 0.000 0.801 330 E CB -0.240 29.519 29.700 0.099 0.000 0.750 330 E HN 0.437 nan 8.360 nan 0.000 0.452 331 I N 1.035 121.651 120.570 0.076 0.000 2.252 331 I HA -0.265 3.841 4.170 -0.107 0.000 0.245 331 I C 2.314 178.439 176.117 0.013 0.000 1.102 331 I CA 1.368 62.686 61.300 0.030 0.000 1.385 331 I CB -0.220 37.784 38.000 0.007 0.000 1.064 331 I HN 0.038 nan 8.210 nan 0.000 0.414 332 D N 0.928 121.343 120.400 0.024 0.000 2.104 332 D HA -0.226 4.350 4.640 -0.107 0.000 0.194 332 D C 2.340 178.651 176.300 0.020 0.000 0.994 332 D CA 1.635 55.642 54.000 0.013 0.000 0.830 332 D CB 0.017 40.826 40.800 0.015 0.000 0.959 332 D HN 0.162 nan 8.370 nan 0.000 0.452 333 M N -0.240 119.378 119.600 0.030 0.000 2.080 333 M HA -0.145 4.271 4.480 -0.107 0.000 0.260 333 M C 2.395 178.719 176.300 0.040 0.000 1.068 333 M CA 1.082 56.402 55.300 0.033 0.000 1.109 333 M CB -0.406 32.217 32.600 0.039 0.000 1.342 333 M HN 0.197 nan 8.290 nan 0.000 0.405 334 L N 0.482 121.729 121.223 0.040 0.000 2.012 334 L HA -0.245 4.030 4.340 -0.107 0.000 0.210 334 L C 2.243 179.155 176.870 0.069 0.000 1.073 334 L CA 1.521 56.387 54.840 0.044 0.000 0.748 334 L CB -0.183 41.886 42.059 0.017 0.000 0.891 334 L HN 0.280 nan 8.230 nan 0.000 0.431 335 L N -0.734 120.520 121.223 0.051 0.000 2.072 335 L HA -0.202 4.074 4.340 -0.107 0.000 0.205 335 L C 2.639 179.573 176.870 0.107 0.000 1.079 335 L CA 1.287 56.178 54.840 0.086 0.000 0.752 335 L CB -0.441 41.633 42.059 0.025 0.000 0.906 335 L HN 0.205 nan 8.230 nan 0.000 0.436 336 K N -0.317 120.115 120.400 0.053 0.000 2.057 336 K HA -0.170 4.086 4.320 -0.107 0.000 0.207 336 K C 2.061 178.681 176.600 0.033 0.000 1.049 336 K CA 1.101 57.406 56.287 0.031 0.000 0.931 336 K CB -0.069 32.440 32.500 0.014 0.000 0.714 336 K HN 0.174 nan 8.250 nan 0.000 0.440 337 E N 0.238 120.471 120.200 0.055 0.000 2.110 337 E HA -0.207 4.079 4.350 -0.107 0.000 0.193 337 E C 1.854 178.500 176.600 0.078 0.000 0.988 337 E CA 1.131 57.564 56.400 0.055 0.000 0.804 337 E CB -0.301 29.439 29.700 0.066 0.000 0.745 337 E HN 0.385 nan 8.360 nan 0.000 0.458 338 Y N 1.231 121.529 120.300 -0.002 0.000 2.200 338 Y HA -0.109 4.449 4.550 0.014 0.000 0.290 338 Y C 2.135 178.035 175.900 0.001 0.000 1.137 338 Y CA 1.177 59.277 58.100 -0.000 0.000 1.163 338 Y CB -0.430 38.026 38.460 -0.007 0.000 0.988 338 Y HN -0.073 nan 8.280 nan 0.000 0.518 339 L N -0.370 120.714 121.223 -0.231 0.000 2.083 339 L HA -0.240 4.036 4.340 -0.107 0.000 0.209 339 L C 2.417 179.149 176.870 -0.230 0.000 1.083 339 L CA 1.218 55.871 54.840 -0.312 0.000 0.752 339 L CB -0.612 41.377 42.059 -0.117 0.000 0.899 339 L HN 0.303 nan 8.230 nan 0.000 0.433 340 L N -0.710 120.434 121.223 -0.132 0.000 2.093 340 L HA -0.152 4.124 4.340 -0.107 0.000 0.208 340 L C 2.700 179.512 176.870 -0.096 0.000 1.085 340 L CA 1.591 56.378 54.840 -0.088 0.000 0.755 340 L CB -0.428 41.607 42.059 -0.041 0.000 0.904 340 L HN 0.383 nan 8.230 nan 0.000 0.435 341 S N -1.456 114.180 115.700 -0.106 0.000 2.499 341 S HA 0.160 4.566 4.470 -0.107 0.000 0.225 341 S C 1.648 176.190 174.600 -0.097 0.000 1.050 341 S CA 0.436 58.598 58.200 -0.064 0.000 0.928 341 S CB 0.592 63.791 63.200 -0.001 0.000 0.803 341 S HN 0.442 nan 8.310 nan 0.000 0.506 342 G N 1.699 110.353 108.800 -0.243 0.000 2.155 342 G HA2 -0.247 3.649 3.960 -0.107 0.000 0.257 342 G HA3 -0.247 3.649 3.960 -0.107 0.000 0.257 342 G C -0.227 174.722 174.900 0.081 0.000 0.983 342 G CA 0.346 45.308 45.100 -0.230 0.000 0.676 342 G HN 0.635 nan 8.290 nan 0.000 0.528 343 D N 0.350 120.850 120.400 0.168 0.000 2.468 343 D HA 0.404 4.980 4.640 -0.107 0.000 0.218 343 D C 1.798 178.283 176.300 0.307 0.000 1.155 343 D CA -0.582 53.541 54.000 0.204 0.000 0.924 343 D CB -0.164 40.715 40.800 0.131 0.000 1.029 343 D HN 0.284 nan 8.370 nan 0.000 0.515 344 I N 1.583 122.316 120.570 0.272 0.000 2.252 344 I HA -0.234 3.871 4.170 -0.107 0.000 0.245 344 I C 2.332 178.462 176.117 0.021 0.000 1.102 344 I CA 0.479 61.830 61.300 0.084 0.000 1.385 344 I CB -0.125 37.908 38.000 0.054 0.000 1.064 344 I HN 0.290 nan 8.210 nan 0.000 0.414 345 S N 0.461 116.206 115.700 0.076 0.000 2.370 345 S HA -0.283 4.123 4.470 -0.107 0.000 0.226 345 S C 2.044 176.731 174.600 0.144 0.000 1.033 345 S CA 2.012 60.273 58.200 0.102 0.000 1.011 345 S CB -0.271 63.004 63.200 0.124 0.000 0.852 345 S HN 0.525 nan 8.310 nan 0.000 0.457 346 E N 0.302 120.576 120.200 0.123 0.000 2.110 346 E HA -0.098 4.188 4.350 -0.107 0.000 0.193 346 E C 2.076 178.726 176.600 0.082 0.000 0.988 346 E CA 1.029 57.500 56.400 0.119 0.000 0.804 346 E CB -0.425 29.337 29.700 0.105 0.000 0.745 346 E HN 0.579 nan 8.360 nan 0.000 0.458 347 A N 1.513 124.357 122.820 0.040 0.000 1.877 347 A HA -0.252 4.004 4.320 -0.107 0.000 0.216 347 A C 2.135 179.660 177.584 -0.097 0.000 1.186 347 A CA 1.692 53.704 52.037 -0.041 0.000 0.620 347 A CB -0.708 18.176 19.000 -0.193 0.000 0.822 347 A HN 0.510 nan 8.150 nan 0.000 0.443 348 E N -0.568 119.547 120.200 -0.141 0.000 2.070 348 E HA -0.203 4.083 4.350 -0.107 0.000 0.197 348 E C 0.565 177.016 176.600 -0.248 0.000 1.004 348 E CA 0.794 57.054 56.400 -0.232 0.000 0.805 348 E CB -0.266 29.251 29.700 -0.305 0.000 0.744 348 E HN 0.723 nan 8.360 nan 0.000 0.451 352 K N 0.532 120.944 120.400 0.020 0.000 2.103 352 K HA -0.113 4.143 4.320 -0.107 0.000 0.207 352 K C 1.469 178.118 176.600 0.081 0.000 1.048 352 K CA 1.915 58.240 56.287 0.062 0.000 0.930 352 K CB -0.059 32.459 32.500 0.031 0.000 0.716 352 K HN 0.438 nan 8.250 nan 0.000 0.444 353 E N 0.779 121.027 120.200 0.079 0.000 2.204 353 E HA -0.164 4.122 4.350 -0.107 0.000 0.195 353 E C 1.937 178.574 176.600 0.062 0.000 0.990 353 E CA 0.737 57.178 56.400 0.068 0.000 0.821 353 E CB -0.067 29.671 29.700 0.064 0.000 0.750 353 E HN 0.309 nan 8.360 nan 0.000 0.477 354 L N 0.595 121.863 121.223 0.075 0.000 2.141 354 L HA -0.119 4.157 4.340 -0.107 0.000 0.209 354 L C 0.515 177.429 176.870 0.074 0.000 1.094 354 L CA 0.744 55.633 54.840 0.080 0.000 0.763 354 L CB -0.440 41.686 42.059 0.111 0.000 0.908 354 L HN 0.125 nan 8.230 nan 0.000 0.437 355 E N -0.364 119.885 120.200 0.081 0.000 2.297 355 E HA -0.188 4.098 4.350 -0.107 0.000 0.228 355 E C -0.096 176.524 176.600 0.033 0.000 1.213 355 E CA 0.437 56.868 56.400 0.052 0.000 0.712 355 E CB -1.621 28.096 29.700 0.029 0.000 1.202 355 E HN 0.448 nan 8.360 nan 0.000 0.376 356 V N -3.557 116.393 119.914 0.060 0.000 2.592 356 V HA 0.220 4.276 4.120 -0.107 0.000 0.278 356 V C -1.401 174.598 176.094 -0.158 0.000 1.087 356 V CA -1.089 61.229 62.300 0.030 0.000 1.282 356 V CB 0.558 32.461 31.823 0.133 0.000 1.543 356 V HN -0.036 nan 8.190 nan 0.000 0.606 357 P HA -0.158 nan 4.420 nan 0.000 0.221 357 P C 1.457 178.519 177.300 -0.396 0.000 1.145 357 P CA 2.516 65.132 63.100 -0.807 0.000 0.795 357 P CB -0.089 31.385 31.700 -0.376 0.000 0.775 358 H N -2.172 116.830 119.070 -0.114 0.000 2.547 358 H HA 0.076 4.568 4.556 -0.107 0.000 0.272 358 H C 1.047 176.519 175.328 0.240 0.000 0.989 358 H CA 0.624 56.708 56.048 0.061 0.000 1.214 358 H CB -0.841 28.959 29.762 0.063 0.000 1.389 358 H HN 0.089 nan 8.280 nan 0.000 0.577 359 F N -0.112 119.803 119.950 -0.057 0.000 2.683 359 F HA 0.235 4.699 4.527 -0.104 0.000 0.306 359 F C 1.433 177.139 175.800 -0.158 0.000 1.102 359 F CA -0.686 57.225 58.000 -0.148 0.000 1.244 359 F CB -0.159 38.789 39.000 -0.087 0.000 1.029 359 F HN 0.539 nan 8.300 nan 0.000 0.545 360 H N -1.576 117.435 119.070 -0.098 0.000 2.457 360 H HA -0.165 4.329 4.556 -0.103 0.000 0.294 360 H C 1.969 177.182 175.328 -0.192 0.000 1.064 360 H CA 1.327 57.295 56.048 -0.133 0.000 1.330 360 H CB 0.022 29.777 29.762 -0.011 0.000 1.395 360 H HN 0.535 nan 8.280 nan 0.000 0.541 361 H N 0.222 119.308 119.070 0.027 0.000 2.426 361 H HA -0.161 4.331 4.556 -0.106 0.000 0.298 361 H C 2.051 177.285 175.328 -0.157 0.000 1.107 361 H CA 1.570 57.593 56.048 -0.041 0.000 1.298 361 H CB -0.132 29.615 29.762 -0.025 0.000 1.377 361 H HN 0.293 nan 8.280 nan 0.000 0.519 362 E N 0.983 120.625 120.200 -0.931 0.000 2.072 362 E HA -0.124 4.162 4.350 -0.107 0.000 0.191 362 E C 2.285 178.677 176.600 -0.347 0.000 0.985 362 E CA 1.063 56.991 56.400 -0.787 0.000 0.801 362 E CB -0.404 28.290 29.700 -1.676 0.000 0.750 362 E HN 0.580 nan 8.360 nan 0.000 0.452 363 L N -0.400 120.626 121.223 -0.329 0.000 2.012 363 L HA -0.177 4.099 4.340 -0.107 0.000 0.210 363 L C 2.241 179.028 176.870 -0.138 0.000 1.073 363 L CA 1.449 56.173 54.840 -0.192 0.000 0.748 363 L CB -0.309 41.629 42.059 -0.202 0.000 0.891 363 L HN 0.101 nan 8.230 nan 0.000 0.431 364 V N -0.746 119.110 119.914 -0.096 0.000 2.287 364 V HA -0.353 3.703 4.120 -0.107 0.000 0.248 364 V C 2.207 178.215 176.094 -0.144 0.000 1.053 364 V CA 2.268 64.518 62.300 -0.083 0.000 1.027 364 V CB -0.973 30.858 31.823 0.013 0.000 0.646 364 V HN 0.632 nan 8.190 nan 0.000 0.447 365 Y N 1.212 121.389 120.300 -0.205 0.000 2.114 365 Y HA -0.224 4.266 4.550 -0.100 0.000 0.284 365 Y C 2.579 178.359 175.900 -0.199 0.000 1.143 365 Y CA 2.136 60.112 58.100 -0.206 0.000 1.135 365 Y CB -0.319 38.053 38.460 -0.147 0.000 0.980 365 Y HN 0.327 nan 8.280 nan 0.000 0.499 366 E N 0.089 120.150 120.200 -0.232 0.000 2.085 366 E HA -0.236 4.050 4.350 -0.107 0.000 0.194 366 E C 2.358 178.778 176.600 -0.299 0.000 0.994 366 E CA 1.032 57.263 56.400 -0.282 0.000 0.801 366 E CB -0.362 29.274 29.700 -0.107 0.000 0.743 366 E HN 0.601 nan 8.360 nan 0.000 0.453 367 A N 1.292 123.965 122.820 -0.244 0.000 1.877 367 A HA -0.174 4.082 4.320 -0.107 0.000 0.216 367 A C 2.186 179.562 177.584 -0.348 0.000 1.186 367 A CA 1.165 53.068 52.037 -0.223 0.000 0.620 367 A CB -0.618 18.287 19.000 -0.158 0.000 0.822 367 A HN 0.135 nan 8.150 nan 0.000 0.443 368 I N -0.320 119.976 120.570 -0.456 0.000 2.286 368 I HA -0.204 3.902 4.170 -0.107 0.000 0.248 368 I C 2.299 178.103 176.117 -0.521 0.000 1.115 368 I CA 0.913 61.841 61.300 -0.620 0.000 1.392 368 I CB -0.330 37.290 38.000 -0.634 0.000 1.065 368 I HN 0.141 nan 8.210 nan 0.000 0.418 369 V N 0.752 120.349 119.914 -0.529 0.000 2.332 369 V HA -0.341 3.715 4.120 -0.107 0.000 0.248 369 V C 2.494 178.409 176.094 -0.298 0.000 1.055 369 V CA 2.052 64.090 62.300 -0.436 0.000 1.038 369 V CB -0.542 30.955 31.823 -0.543 0.000 0.651 369 V HN 0.408 nan 8.190 nan 0.000 0.450 370 M N -0.841 118.598 119.600 -0.268 0.000 2.108 370 M HA -0.174 4.242 4.480 -0.107 0.000 0.261 370 M C 2.209 178.407 176.300 -0.170 0.000 1.066 370 M CA 1.649 56.842 55.300 -0.178 0.000 1.107 370 M CB -0.610 31.911 32.600 -0.131 0.000 1.356 370 M HN 0.249 nan 8.290 nan 0.000 0.406 371 V N 0.996 120.758 119.914 -0.253 0.000 2.255 371 V HA -0.289 3.766 4.120 -0.107 0.000 0.247 371 V C 2.320 178.328 176.094 -0.144 0.000 1.051 371 V CA 1.902 64.062 62.300 -0.233 0.000 1.018 371 V CB -0.753 30.758 31.823 -0.520 0.000 0.641 371 V HN 0.475 nan 8.190 nan 0.000 0.445 372 L N -0.387 120.720 121.223 -0.195 0.000 2.079 372 L HA -0.200 4.076 4.340 -0.107 0.000 0.210 372 L C 2.407 179.234 176.870 -0.072 0.000 1.081 372 L CA 1.647 56.416 54.840 -0.118 0.000 0.752 372 L CB -0.569 41.395 42.059 -0.157 0.000 0.896 372 L HN 0.421 nan 8.230 nan 0.000 0.433 373 E N -0.415 119.730 120.200 -0.090 0.000 2.481 373 E HA -0.015 4.271 4.350 -0.107 0.000 0.195 373 E C 0.983 177.561 176.600 -0.038 0.000 1.047 373 E CA 0.147 56.510 56.400 -0.062 0.000 0.867 373 E CB 0.244 29.898 29.700 -0.076 0.000 0.858 373 E HN 0.485 nan 8.360 nan 0.000 0.513 374 S N -0.054 115.629 115.700 -0.030 0.000 2.655 374 S HA 0.312 4.718 4.470 -0.107 0.000 0.265 374 S C 0.270 174.875 174.600 0.008 0.000 1.240 374 S CA -0.708 57.486 58.200 -0.010 0.000 0.986 374 S CB 1.722 64.921 63.200 -0.001 0.000 0.985 374 S HN -0.170 nan 8.310 nan 0.000 0.562 375 T N 0.879 115.439 114.554 0.009 0.000 2.856 375 T HA 0.737 5.023 4.350 -0.107 0.000 0.283 375 T C 0.559 175.268 174.700 0.014 0.000 1.008 375 T CA 0.422 62.530 62.100 0.013 0.000 0.997 375 T CB 0.741 69.613 68.868 0.006 0.000 0.992 375 T HN 1.571 nan 8.240 nan 0.000 0.454 376 G N 2.306 111.112 108.800 0.010 0.000 2.642 376 G HA2 -0.199 3.697 3.960 -0.107 0.000 0.231 376 G HA3 -0.199 3.697 3.960 -0.107 0.000 0.231 376 G C 0.194 175.097 174.900 0.005 0.000 1.338 376 G CA 0.106 45.206 45.100 -0.001 0.000 0.883 376 G HN 0.743 nan 8.290 nan 0.000 0.570 377 E N -0.415 119.782 120.200 -0.005 0.000 2.481 377 E HA 0.194 4.480 4.350 -0.107 0.000 0.198 377 E C 2.332 178.977 176.600 0.076 0.000 1.027 377 E CA 0.571 56.968 56.400 -0.005 0.000 0.900 377 E CB 0.538 30.198 29.700 -0.068 0.000 0.993 377 E HN 0.389 nan 8.360 nan 0.000 0.482 378 S N 1.330 117.066 115.700 0.059 0.000 2.355 378 S HA -0.129 4.277 4.470 -0.107 0.000 0.222 378 S C 2.160 176.818 174.600 0.096 0.000 1.031 378 S CA 1.250 59.487 58.200 0.061 0.000 0.993 378 S CB -0.043 63.169 63.200 0.019 0.000 0.859 378 S HN 0.336 nan 8.310 nan 0.000 0.453 379 A N 0.859 123.732 122.820 0.088 0.000 1.877 379 A HA 0.013 4.269 4.320 -0.107 0.000 0.216 379 A C 1.964 179.645 177.584 0.162 0.000 1.186 379 A CA 1.621 53.705 52.037 0.078 0.000 0.620 379 A CB -1.224 17.794 19.000 0.030 0.000 0.822 379 A HN 0.648 nan 8.150 nan 0.000 0.443 380 F N 1.357 121.335 119.950 0.046 0.000 2.063 380 F HA -0.270 4.182 4.527 -0.124 0.000 0.298 380 F C 2.637 178.572 175.800 0.226 0.000 1.109 380 F CA 2.669 60.754 58.000 0.142 0.000 1.212 380 F CB -0.558 38.526 39.000 0.140 0.000 0.973 380 F HN 0.172 nan 8.300 nan 0.000 0.480 381 K N 0.348 121.061 120.400 0.522 0.000 2.026 381 K HA -0.158 4.098 4.320 -0.107 0.000 0.208 381 K C 2.258 179.008 176.600 0.250 0.000 1.048 381 K CA 1.790 58.296 56.287 0.365 0.000 0.929 381 K CB -0.623 32.017 32.500 0.233 0.000 0.713 381 K HN 0.557 nan 8.250 nan 0.000 0.439 382 M N -0.110 119.613 119.600 0.206 0.000 2.117 382 M HA -0.083 4.333 4.480 -0.107 0.000 0.262 382 M C 2.126 178.640 176.300 0.357 0.000 1.065 382 M CA 1.527 56.962 55.300 0.225 0.000 1.114 382 M CB -0.330 32.302 32.600 0.053 0.000 1.361 382 M HN 0.192 nan 8.290 nan 0.000 0.408 383 I N -0.089 120.645 120.570 0.273 0.000 2.286 383 I HA -0.190 3.916 4.170 -0.107 0.000 0.245 383 I C 2.391 178.655 176.117 0.245 0.000 1.104 383 I CA 1.013 62.448 61.300 0.225 0.000 1.397 383 I CB -1.224 36.813 38.000 0.061 0.000 1.072 383 I HN 0.288 nan 8.210 nan 0.000 0.417 384 L N 1.420 122.815 121.223 0.287 0.000 2.013 384 L HA -0.247 4.029 4.340 -0.107 0.000 0.212 384 L C 2.016 178.929 176.870 0.072 0.000 1.073 384 L CA 2.075 56.966 54.840 0.085 0.000 0.753 384 L CB -0.842 41.203 42.059 -0.024 0.000 0.890 384 L HN 0.157 nan 8.230 nan 0.000 0.432 385 D N -0.853 119.622 120.400 0.125 0.000 2.117 385 D HA -0.176 4.400 4.640 -0.107 0.000 0.197 385 D C 2.165 178.504 176.300 0.066 0.000 0.987 385 D CA 1.432 55.496 54.000 0.106 0.000 0.829 385 D CB -0.258 40.633 40.800 0.153 0.000 0.961 385 D HN 0.335 nan 8.370 nan 0.000 0.460 386 L N 0.515 121.764 121.223 0.044 0.000 1.989 386 L HA -0.123 4.153 4.340 -0.107 0.000 0.211 386 L C 2.151 178.983 176.870 -0.063 0.000 1.071 386 L CA 1.506 56.257 54.840 -0.148 0.000 0.749 386 L CB -0.479 41.347 42.059 -0.388 0.000 0.890 386 L HN 0.027 nan 8.230 nan 0.000 0.431 387 L N -0.997 120.234 121.223 0.014 0.000 2.141 387 L HA -0.187 4.089 4.340 -0.107 0.000 0.209 387 L C 2.560 179.489 176.870 0.097 0.000 1.094 387 L CA 1.143 56.021 54.840 0.062 0.000 0.763 387 L CB -0.530 41.600 42.059 0.118 0.000 0.908 387 L HN 0.264 nan 8.230 nan 0.000 0.437 388 K N -0.507 119.929 120.400 0.059 0.000 2.057 388 K HA -0.183 4.073 4.320 -0.107 0.000 0.207 388 K C 2.432 179.119 176.600 0.146 0.000 1.049 388 K CA 1.696 58.035 56.287 0.087 0.000 0.931 388 K CB -0.202 32.319 32.500 0.035 0.000 0.714 388 K HN 0.117 nan 8.250 nan 0.000 0.440 389 S N 0.889 116.634 115.700 0.074 0.000 2.357 389 S HA -0.027 4.379 4.470 -0.107 0.000 0.221 389 S C 1.898 176.518 174.600 0.033 0.000 1.031 389 S CA 0.747 58.974 58.200 0.046 0.000 0.982 389 S CB -0.136 63.063 63.200 -0.002 0.000 0.853 389 S HN 0.191 nan 8.310 nan 0.000 0.458 390 L N -0.511 120.722 121.223 0.015 0.000 2.201 390 L HA -0.034 4.242 4.340 -0.107 0.000 0.212 390 L C 2.256 179.156 176.870 0.051 0.000 1.105 390 L CA 1.207 56.037 54.840 -0.017 0.000 0.775 390 L CB -0.432 41.592 42.059 -0.058 0.000 0.913 390 L HN 0.525 nan 8.230 nan 0.000 0.440 391 W N 1.354 122.631 121.300 -0.038 0.000 2.409 391 W HA -0.144 4.450 4.660 -0.110 0.000 0.299 391 W C 2.398 178.904 176.519 -0.022 0.000 1.203 391 W CA 1.182 58.515 57.345 -0.020 0.000 1.298 391 W CB 0.150 29.600 29.460 -0.017 0.000 1.127 391 W HN -0.125 nan 8.180 nan 0.000 0.528 392 K N -0.129 120.323 120.400 0.086 0.000 2.217 392 K HA -0.087 4.169 4.320 -0.107 0.000 0.202 392 K C 1.995 178.491 176.600 -0.175 0.000 1.051 392 K CA 1.482 57.716 56.287 -0.088 0.000 0.952 392 K CB -0.378 32.193 32.500 0.117 0.000 0.736 392 K HN 0.171 nan 8.250 nan 0.000 0.453 393 S N -0.053 115.572 115.700 -0.124 0.000 2.593 393 S HA 0.047 4.453 4.470 -0.107 0.000 0.217 393 S C 0.587 175.097 174.600 -0.149 0.000 0.966 393 S CA 0.076 58.207 58.200 -0.115 0.000 0.914 393 S CB 0.068 63.214 63.200 -0.089 0.000 0.776 393 S HN 0.127 nan 8.310 nan 0.000 0.523 394 S N -0.073 115.489 115.700 -0.231 0.000 3.490 394 S HA -0.158 4.248 4.470 -0.107 0.000 0.301 394 S C 0.915 175.445 174.600 -0.116 0.000 1.233 394 S CA 1.101 59.163 58.200 -0.229 0.000 0.914 394 S CB -2.403 60.685 63.200 -0.187 0.000 1.047 394 S HN 0.752 nan 8.310 nan 0.000 0.602 395 T N 0.596 115.098 114.554 -0.087 0.000 2.978 395 T HA 0.249 4.535 4.350 -0.107 0.000 0.262 395 T C 0.781 175.528 174.700 0.078 0.000 1.063 395 T CA 0.768 62.858 62.100 -0.017 0.000 1.140 395 T CB 0.096 68.914 68.868 -0.084 0.000 0.886 395 T HN 0.511 nan 8.240 nan 0.000 0.470 396 I N 2.645 123.243 120.570 0.046 0.000 2.362 396 I HA 0.275 4.381 4.170 -0.107 0.000 0.289 396 I C 0.538 176.714 176.117 0.099 0.000 0.994 396 I CA -0.852 60.536 61.300 0.147 0.000 1.158 396 I CB 1.814 39.898 38.000 0.140 0.000 1.315 396 I HN 0.126 nan 8.210 nan 0.000 0.451 397 T N 1.991 116.612 114.554 0.111 0.000 2.847 397 T HA 0.276 4.562 4.350 -0.107 0.000 0.279 397 T C 1.192 175.985 174.700 0.154 0.000 0.984 397 T CA -0.566 61.572 62.100 0.064 0.000 0.988 397 T CB 1.657 70.549 68.868 0.040 0.000 1.040 397 T HN 0.492 nan 8.240 nan 0.000 0.528 398 I N 1.707 122.371 120.570 0.158 0.000 2.145 398 I HA -0.177 3.929 4.170 -0.107 0.000 0.244 398 I C 2.605 178.799 176.117 0.129 0.000 1.075 398 I CA 3.037 64.446 61.300 0.182 0.000 1.332 398 I CB -0.916 37.173 38.000 0.148 0.000 1.033 398 I HN 0.956 nan 8.210 nan 0.000 0.410 399 D N -1.230 119.229 120.400 0.098 0.000 2.144 399 D HA -0.212 4.364 4.640 -0.107 0.000 0.200 399 D C 1.983 178.345 176.300 0.103 0.000 0.978 399 D CA 1.348 55.396 54.000 0.080 0.000 0.833 399 D CB -0.469 40.365 40.800 0.058 0.000 0.961 399 D HN 0.465 nan 8.370 nan 0.000 0.470 400 Q N -1.275 118.607 119.800 0.137 0.000 2.083 400 Q HA 0.019 4.294 4.340 -0.107 0.000 0.198 400 Q C 2.254 178.378 176.000 0.208 0.000 0.969 400 Q CA 1.086 57.002 55.803 0.187 0.000 0.838 400 Q CB -0.323 28.543 28.738 0.213 0.000 0.900 400 Q HN 0.585 nan 8.270 nan 0.000 0.436 401 M N 1.177 120.904 119.600 0.211 0.000 2.117 401 M HA -0.186 4.230 4.480 -0.107 0.000 0.262 401 M C 2.261 178.692 176.300 0.219 0.000 1.065 401 M CA 2.452 57.902 55.300 0.250 0.000 1.114 401 M CB -0.386 32.340 32.600 0.210 0.000 1.361 401 M HN 0.131 nan 8.290 nan 0.000 0.408 402 K N -0.035 120.436 120.400 0.119 0.000 2.026 402 K HA -0.168 4.088 4.320 -0.107 0.000 0.208 402 K C 2.174 178.823 176.600 0.082 0.000 1.048 402 K CA 2.094 58.425 56.287 0.072 0.000 0.929 402 K CB -1.135 31.397 32.500 0.052 0.000 0.713 402 K HN 0.586 nan 8.250 nan 0.000 0.439 403 R N -0.363 120.181 120.500 0.072 0.000 2.081 403 R HA -0.057 4.219 4.340 -0.107 0.000 0.235 403 R C 2.696 179.019 176.300 0.038 0.000 1.131 403 R CA 1.584 57.690 56.100 0.010 0.000 0.960 403 R CB -0.783 29.469 30.300 -0.080 0.000 0.856 403 R HN 0.511 nan 8.270 nan 0.000 0.436 404 G N -0.673 108.209 108.800 0.137 0.000 2.421 404 G HA2 -0.271 3.625 3.960 -0.107 0.000 0.216 404 G HA3 -0.271 3.625 3.960 -0.107 0.000 0.216 404 G C 0.967 175.867 174.900 -0.000 0.000 1.171 404 G CA 0.710 45.879 45.100 0.115 0.000 0.775 404 G HN 0.320 nan 8.290 nan 0.000 0.543 405 Y N 0.885 121.095 120.300 -0.149 0.000 2.200 405 Y HA -0.007 4.480 4.550 -0.105 0.000 0.290 405 Y C 2.861 178.351 175.900 -0.682 0.000 1.137 405 Y CA 1.455 59.294 58.100 -0.435 0.000 1.163 405 Y CB -0.212 37.964 38.460 -0.475 0.000 0.988 405 Y HN 0.281 nan 8.280 nan 0.000 0.518 406 E N -0.258 119.824 120.200 -0.196 0.000 2.085 406 E HA -0.238 4.048 4.350 -0.107 0.000 0.194 406 E C 2.264 178.851 176.600 -0.021 0.000 0.994 406 E CA 1.162 57.519 56.400 -0.071 0.000 0.801 406 E CB -0.128 29.585 29.700 0.022 0.000 0.743 406 E HN 0.426 nan 8.360 nan 0.000 0.453 407 R N 0.274 120.751 120.500 -0.037 0.000 2.081 407 R HA -0.130 4.146 4.340 -0.107 0.000 0.235 407 R C 2.365 178.719 176.300 0.090 0.000 1.131 407 R CA 1.056 57.144 56.100 -0.021 0.000 0.960 407 R CB -0.215 30.004 30.300 -0.135 0.000 0.856 407 R HN 0.184 nan 8.270 nan 0.000 0.436 408 I N 0.125 120.746 120.570 0.085 0.000 2.179 408 I HA -0.309 3.797 4.170 -0.107 0.000 0.242 408 I C 2.131 178.332 176.117 0.139 0.000 1.088 408 I CA 1.680 63.020 61.300 0.067 0.000 1.357 408 I CB -1.123 36.805 38.000 -0.120 0.000 1.051 408 I HN 0.273 nan 8.210 nan 0.000 0.409 409 Y N 1.294 121.631 120.300 0.063 0.000 2.128 409 Y HA -0.284 4.202 4.550 -0.107 0.000 0.284 409 Y C 2.575 178.500 175.900 0.042 0.000 1.154 409 Y CA 0.813 58.946 58.100 0.056 0.000 1.149 409 Y CB -0.425 38.085 38.460 0.084 0.000 0.976 409 Y HN 0.314 nan 8.280 nan 0.000 0.505 410 N N 0.432 119.254 118.700 0.203 0.000 2.149 410 N HA -0.165 4.511 4.740 -0.107 0.000 0.188 410 N C 1.218 176.781 175.510 0.089 0.000 1.019 410 N CA 1.553 54.673 53.050 0.118 0.000 0.857 410 N CB -0.401 38.129 38.487 0.072 0.000 0.997 410 N HN 0.544 nan 8.380 nan 0.000 0.426 411 E N -0.328 119.925 120.200 0.089 0.000 2.452 411 E HA 0.070 4.355 4.350 -0.107 0.000 0.197 411 E C 1.483 178.090 176.600 0.011 0.000 1.022 411 E CA -0.297 56.143 56.400 0.067 0.000 0.890 411 E CB 0.119 29.890 29.700 0.118 0.000 0.918 411 E HN 0.137 nan 8.360 nan 0.000 0.496 412 I N 2.334 122.885 120.570 -0.030 0.000 2.248 412 I HA -0.206 3.900 4.170 -0.107 0.000 0.248 412 I C -1.159 174.811 176.117 -0.244 0.000 1.107 412 I CA 1.530 62.701 61.300 -0.215 0.000 1.373 412 I CB -0.547 37.239 38.000 -0.356 0.000 1.055 412 I HN -0.001 nan 8.210 nan 0.000 0.418 413 P HA -0.124 nan 4.420 nan 0.000 0.215 413 P C 1.430 178.766 177.300 0.060 0.000 1.157 413 P CA 2.423 65.591 63.100 0.114 0.000 0.868 413 P CB -0.502 31.288 31.700 0.150 0.000 0.788 414 D N -0.390 120.028 120.400 0.030 0.000 2.097 414 D HA -0.136 4.440 4.640 -0.107 0.000 0.197 414 D C 1.863 178.161 176.300 -0.002 0.000 0.984 414 D CA 1.287 55.300 54.000 0.021 0.000 0.826 414 D CB -1.347 39.468 40.800 0.025 0.000 0.973 414 D HN 0.116 nan 8.370 nan 0.000 0.460 415 I N 0.738 121.290 120.570 -0.030 0.000 2.194 415 I HA -0.235 3.871 4.170 -0.107 0.000 0.246 415 I C 2.468 178.552 176.117 -0.055 0.000 1.093 415 I CA 1.831 63.097 61.300 -0.055 0.000 1.355 415 I CB -0.296 37.647 38.000 -0.095 0.000 1.046 415 I HN 0.185 nan 8.210 nan 0.000 0.413 416 N N 0.937 119.601 118.700 -0.061 0.000 2.331 416 N HA -0.088 4.588 4.740 -0.107 0.000 0.180 416 N C 1.814 177.336 175.510 0.019 0.000 1.019 416 N CA 0.700 53.744 53.050 -0.011 0.000 0.881 416 N CB -0.072 38.462 38.487 0.078 0.000 0.972 416 N HN 0.257 nan 8.380 nan 0.000 0.435 417 L N -0.190 121.047 121.223 0.024 0.000 2.127 417 L HA -0.168 4.108 4.340 -0.107 0.000 0.211 417 L C 1.072 177.937 176.870 -0.007 0.000 1.089 417 L CA 1.213 56.061 54.840 0.014 0.000 0.757 417 L CB -0.294 41.776 42.059 0.018 0.000 0.899 417 L HN 0.253 nan 8.230 nan 0.000 0.434 418 D N -1.476 118.915 120.400 -0.015 0.000 2.380 418 D HA 0.094 4.670 4.640 -0.107 0.000 0.212 418 D C 0.263 176.544 176.300 -0.030 0.000 1.021 418 D CA 0.550 54.537 54.000 -0.021 0.000 0.884 418 D CB 0.907 41.696 40.800 -0.019 0.000 1.001 418 D HN 0.021 nan 8.370 nan 0.000 0.506 419 V N 3.319 123.211 119.914 -0.037 0.000 2.327 419 V HA 0.273 4.328 4.120 -0.107 0.000 0.272 419 V C -2.466 173.595 176.094 -0.056 0.000 1.019 419 V CA -1.701 60.575 62.300 -0.040 0.000 0.814 419 V CB 1.685 33.486 31.823 -0.036 0.000 1.040 419 V HN -0.137 nan 8.190 nan 0.000 0.440 420 P HA 0.187 nan 4.420 nan 0.000 0.269 420 P C 0.237 177.387 177.300 -0.250 0.000 1.209 420 P CA 0.529 63.458 63.100 -0.284 0.000 0.776 420 P CB 0.160 31.575 31.700 -0.475 0.000 0.876 421 H N -0.935 118.184 119.070 0.081 0.000 3.132 421 H HA -0.117 4.374 4.556 -0.109 0.000 0.237 421 H C 1.075 176.458 175.328 0.092 0.000 1.189 421 H CA 0.919 57.020 56.048 0.089 0.000 1.129 421 H CB -2.412 27.385 29.762 0.058 0.000 1.225 421 H HN 0.320 nan 8.280 nan 0.000 0.323 422 S N -0.610 115.167 115.700 0.129 0.000 2.402 422 S HA -0.080 4.326 4.470 -0.107 0.000 0.229 422 S C 1.787 176.419 174.600 0.055 0.000 1.021 422 S CA 1.039 59.267 58.200 0.048 0.000 0.974 422 S CB -0.162 63.000 63.200 -0.063 0.000 0.800 422 S HN 0.469 nan 8.310 nan 0.000 0.484 423 Y N 1.410 121.758 120.300 0.080 0.000 2.165 423 Y HA -0.170 4.317 4.550 -0.105 0.000 0.286 423 Y C 3.004 178.964 175.900 0.100 0.000 1.155 423 Y CA 1.474 59.622 58.100 0.081 0.000 1.164 423 Y CB -0.512 37.985 38.460 0.061 0.000 0.978 423 Y HN 0.273 nan 8.280 nan 0.000 0.513 424 S N -0.636 115.229 115.700 0.274 0.000 2.368 424 S HA -0.150 4.256 4.470 -0.107 0.000 0.224 424 S C 2.086 176.800 174.600 0.191 0.000 1.029 424 S CA 1.415 59.734 58.200 0.197 0.000 0.988 424 S CB -0.668 62.630 63.200 0.163 0.000 0.838 424 S HN 0.193 nan 8.310 nan 0.000 0.462 425 V N 1.918 121.948 119.914 0.193 0.000 2.358 425 V HA -0.079 3.977 4.120 -0.107 0.000 0.246 425 V C 2.436 178.706 176.094 0.293 0.000 1.047 425 V CA 1.658 64.102 62.300 0.241 0.000 1.035 425 V CB -0.771 31.166 31.823 0.190 0.000 0.658 425 V HN 0.498 nan 8.190 nan 0.000 0.452 426 L N 0.458 121.795 121.223 0.190 0.000 2.083 426 L HA -0.181 4.095 4.340 -0.107 0.000 0.209 426 L C 2.394 179.432 176.870 0.279 0.000 1.083 426 L CA 2.230 57.188 54.840 0.197 0.000 0.752 426 L CB -0.678 41.444 42.059 0.105 0.000 0.899 426 L HN 0.458 nan 8.230 nan 0.000 0.433 427 E N -0.852 119.491 120.200 0.239 0.000 2.106 427 E HA -0.223 4.063 4.350 -0.107 0.000 0.192 427 E C 2.301 179.041 176.600 0.234 0.000 0.984 427 E CA 0.857 57.381 56.400 0.207 0.000 0.806 427 E CB -0.015 29.781 29.700 0.159 0.000 0.750 427 E HN 0.480 nan 8.360 nan 0.000 0.458 428 R N -0.629 120.050 120.500 0.298 0.000 2.090 428 R HA -0.092 4.184 4.340 -0.107 0.000 0.228 428 R C 2.230 178.830 176.300 0.500 0.000 1.110 428 R CA 1.069 57.378 56.100 0.347 0.000 0.973 428 R CB -0.275 30.215 30.300 0.316 0.000 0.869 428 R HN 0.222 nan 8.270 nan 0.000 0.440 429 F N 1.029 121.187 119.950 0.348 0.000 2.084 429 F HA -0.189 4.270 4.527 -0.112 0.000 0.296 429 F C 2.161 178.001 175.800 0.067 0.000 1.111 429 F CA 1.197 59.181 58.000 -0.027 0.000 1.224 429 F CB -0.410 38.434 39.000 -0.259 0.000 0.991 429 F HN -0.303 nan 8.300 nan 0.000 0.471 430 V N 0.277 120.350 119.914 0.265 0.000 2.282 430 V HA -0.337 3.719 4.120 -0.107 0.000 0.249 430 V C 2.377 178.541 176.094 0.116 0.000 1.057 430 V CA 2.334 64.774 62.300 0.234 0.000 1.032 430 V CB -0.698 31.318 31.823 0.322 0.000 0.645 430 V HN 0.292 nan 8.190 nan 0.000 0.447 431 E N 0.058 120.335 120.200 0.129 0.000 2.077 431 E HA -0.190 4.096 4.350 -0.107 0.000 0.193 431 E C 2.266 178.933 176.600 0.110 0.000 0.989 431 E CA 1.337 57.818 56.400 0.135 0.000 0.800 431 E CB -0.224 29.553 29.700 0.129 0.000 0.746 431 E HN 0.593 nan 8.360 nan 0.000 0.452 432 E N -0.650 119.577 120.200 0.046 0.000 2.106 432 E HA -0.150 4.136 4.350 -0.107 0.000 0.192 432 E C 2.245 178.756 176.600 -0.149 0.000 0.984 432 E CA 0.998 57.385 56.400 -0.022 0.000 0.806 432 E CB -0.213 29.514 29.700 0.045 0.000 0.750 432 E HN 0.353 nan 8.360 nan 0.000 0.458 433 C N 0.468 119.617 119.300 -0.251 0.000 2.453 433 C HA -0.117 4.279 4.460 -0.107 0.000 0.277 433 C C 2.446 177.332 174.990 -0.174 0.000 1.262 433 C CA 0.206 59.062 59.018 -0.269 0.000 1.718 433 C CB -1.158 26.433 27.740 -0.249 0.000 2.031 433 C HN 0.383 nan 8.230 nan 0.000 0.480 434 F N 1.857 121.687 119.950 -0.199 0.000 2.095 434 F HA -0.204 4.258 4.527 -0.109 0.000 0.298 434 F C 2.583 178.297 175.800 -0.143 0.000 1.104 434 F CA 1.796 59.697 58.000 -0.166 0.000 1.232 434 F CB -0.586 38.352 39.000 -0.103 0.000 0.987 434 F HN 0.258 nan 8.300 nan 0.000 0.475 435 Q N -0.026 119.686 119.800 -0.146 0.000 2.226 435 Q HA -0.112 4.164 4.340 -0.107 0.000 0.204 435 Q C 2.271 178.130 176.000 -0.235 0.000 0.975 435 Q CA 1.304 56.989 55.803 -0.197 0.000 0.866 435 Q CB -0.838 27.872 28.738 -0.046 0.000 0.915 435 Q HN 0.538 nan 8.270 nan 0.000 0.440 436 A N -0.107 122.574 122.820 -0.232 0.000 2.208 436 A HA 0.310 4.566 4.320 -0.107 0.000 0.209 436 A C 1.519 178.918 177.584 -0.307 0.000 1.161 436 A CA 0.941 52.847 52.037 -0.219 0.000 0.782 436 A CB -0.132 18.755 19.000 -0.189 0.000 0.816 436 A HN 0.426 nan 8.150 nan 0.000 0.477 437 G N -0.160 108.381 108.800 -0.431 0.000 2.136 437 G HA2 -0.281 3.615 3.960 -0.107 0.000 0.242 437 G HA3 -0.281 3.615 3.960 -0.107 0.000 0.242 437 G C 0.686 175.132 174.900 -0.757 0.000 0.989 437 G CA 0.525 45.322 45.100 -0.504 0.000 0.682 437 G HN 1.301 nan 8.290 nan 0.000 0.522 438 I N -1.496 118.584 120.570 -0.817 0.000 3.956 438 I HA 0.570 4.676 4.170 -0.107 0.000 0.333 438 I C 0.861 176.421 176.117 -0.929 0.000 1.302 438 I CA -0.357 60.128 61.300 -1.358 0.000 1.122 438 I CB 0.127 37.546 38.000 -0.969 0.000 1.013 438 I HN 0.346 nan 8.210 nan 0.000 0.405 439 I N -0.617 119.647 120.570 -0.509 0.000 2.785 439 I HA 0.631 4.737 4.170 -0.107 0.000 0.302 439 I C 0.131 176.210 176.117 -0.064 0.000 1.069 439 I CA -0.908 60.209 61.300 -0.305 0.000 1.045 439 I CB 2.109 39.901 38.000 -0.345 0.000 1.236 439 I HN 0.065 nan 8.210 nan 0.000 0.429 440 S N 2.763 118.455 115.700 -0.013 0.000 2.584 440 S HA 0.173 4.579 4.470 -0.107 0.000 0.270 440 S C 0.875 175.598 174.600 0.205 0.000 1.346 440 S CA -0.433 57.827 58.200 0.099 0.000 1.018 440 S CB 1.418 64.651 63.200 0.055 0.000 0.899 440 S HN 0.913 nan 8.310 nan 0.000 0.542 441 K N 0.317 120.900 120.400 0.305 0.000 2.113 441 K HA -0.194 4.062 4.320 -0.107 0.000 0.208 441 K C 2.531 179.065 176.600 -0.111 0.000 1.047 441 K CA 1.683 57.966 56.287 -0.007 0.000 0.928 441 K CB -0.422 32.122 32.500 0.073 0.000 0.716 441 K HN 0.628 nan 8.250 nan 0.000 0.446 442 Q N 0.616 120.406 119.800 -0.016 0.000 2.020 442 Q HA -0.145 4.131 4.340 -0.107 0.000 0.202 442 Q C 2.167 178.163 176.000 -0.006 0.000 0.982 442 Q CA 1.629 57.422 55.803 -0.017 0.000 0.838 442 Q CB -0.586 28.160 28.738 0.013 0.000 0.899 442 Q HN 0.506 nan 8.270 nan 0.000 0.423 443 L N 1.006 122.238 121.223 0.014 0.000 2.042 443 L HA -0.111 4.165 4.340 -0.107 0.000 0.210 443 L C 2.667 179.585 176.870 0.081 0.000 1.076 443 L CA 2.168 57.046 54.840 0.063 0.000 0.749 443 L CB -0.729 41.309 42.059 -0.035 0.000 0.893 443 L HN 0.269 nan 8.230 nan 0.000 0.432 444 R N -0.194 120.276 120.500 -0.050 0.000 2.115 444 R HA -0.208 4.068 4.340 -0.107 0.000 0.239 444 R C 1.857 178.065 176.300 -0.153 0.000 1.133 444 R CA 2.261 58.272 56.100 -0.148 0.000 0.935 444 R CB -0.697 29.278 30.300 -0.541 0.000 0.853 444 R HN 0.451 nan 8.270 nan 0.000 0.433 445 D N 0.520 120.812 120.400 -0.178 0.000 2.219 445 D HA -0.032 4.544 4.640 -0.107 0.000 0.205 445 D C 1.054 177.273 176.300 -0.134 0.000 0.970 445 D CA 0.422 54.330 54.000 -0.153 0.000 0.851 445 D CB -0.063 40.659 40.800 -0.131 0.000 0.943 445 D HN 0.173 nan 8.370 nan 0.000 0.488 448 P HA 0.000 nan 4.420 nan 0.000 0.216 448 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 448 P CB 0.000 31.720 31.700 0.033 0.000 0.726