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 2r6y_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSXXXXXX XXXXXSMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMXXXXXXP LYDLLLEMLD 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.886 176.870 0.026 0.000 1.165 306 L CA 0.000 54.853 54.840 0.022 0.000 0.813 306 L CB 0.000 42.073 42.059 0.024 0.000 0.961 307 A N 3.192 126.039 122.820 0.044 0.000 1.986 307 A HA -0.114 4.206 4.320 0.000 0.000 0.220 307 A C 1.626 179.221 177.584 0.018 0.000 1.171 307 A CA 1.688 53.742 52.037 0.029 0.000 0.640 307 A CB -0.207 18.818 19.000 0.041 0.000 0.811 307 A HN 0.652 nan 8.150 nan 0.000 0.451 308 L N 0.065 121.309 121.223 0.036 0.000 2.478 308 L HA -0.042 4.298 4.340 0.000 0.000 0.223 308 L C 2.110 178.987 176.870 0.011 0.000 1.140 308 L CA 1.160 56.016 54.840 0.026 0.000 0.842 308 L CB -0.129 41.959 42.059 0.049 0.000 0.953 308 L HN 0.576 nan 8.230 nan 0.000 0.452 309 S N -1.559 114.145 115.700 0.007 0.000 2.603 309 S HA 0.262 4.733 4.470 0.000 0.000 0.232 309 S C 0.510 175.104 174.600 -0.010 0.000 1.016 309 S CA -0.542 57.657 58.200 -0.001 0.000 0.976 309 S CB -0.056 63.145 63.200 0.002 0.000 0.921 309 S HN 0.131 nan 8.310 nan 0.000 0.516 310 L N 3.573 124.788 121.223 -0.013 0.000 2.456 310 L HA 0.278 4.618 4.340 0.000 0.000 0.272 310 L C 1.185 178.032 176.870 -0.039 0.000 1.189 310 L CA -0.344 54.482 54.840 -0.023 0.000 0.846 310 L CB 0.509 42.554 42.059 -0.022 0.000 1.111 310 L HN 0.330 nan 8.230 nan 0.000 0.475 311 T N -0.456 114.067 114.554 -0.052 0.000 2.726 311 T HA 0.267 4.618 4.350 0.000 0.000 0.294 311 T C 1.278 175.911 174.700 -0.112 0.000 1.013 311 T CA -0.175 61.872 62.100 -0.087 0.000 0.996 311 T CB 1.204 70.015 68.868 -0.095 0.000 1.016 311 T HN 0.647 nan 8.240 nan 0.000 0.529 312 A N 0.884 123.584 122.820 -0.200 0.000 1.873 312 A HA -0.154 4.166 4.320 0.000 0.000 0.218 312 A C 2.064 179.571 177.584 -0.129 0.000 1.193 312 A CA 1.988 53.889 52.037 -0.227 0.000 0.629 312 A CB -1.182 17.478 19.000 -0.566 0.000 0.826 312 A HN 0.906 nan 8.150 nan 0.000 0.447 313 D N -0.743 119.572 120.400 -0.141 0.000 2.144 313 D HA -0.136 4.504 4.640 0.000 0.000 0.199 313 D C 2.176 178.469 176.300 -0.012 0.000 0.984 313 D CA 1.442 55.430 54.000 -0.020 0.000 0.834 313 D CB -0.365 40.436 40.800 0.002 0.000 0.955 313 D HN 0.658 nan 8.370 nan 0.000 0.465 314 Q N -0.532 119.250 119.800 -0.031 0.000 2.123 314 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 314 Q C 2.047 178.037 176.000 -0.016 0.000 0.966 314 Q CA 0.761 56.553 55.803 -0.019 0.000 0.845 314 Q CB -0.051 28.673 28.738 -0.023 0.000 0.907 314 Q HN 0.145 nan 8.270 nan 0.000 0.439 315 M N 0.126 119.710 119.600 -0.026 0.000 2.065 315 M HA -0.166 4.314 4.480 0.000 0.000 0.259 315 M C 1.914 178.207 176.300 -0.010 0.000 1.069 315 M CA 1.571 56.858 55.300 -0.023 0.000 1.110 315 M CB -0.406 32.175 32.600 -0.031 0.000 1.328 315 M HN 0.017 nan 8.290 nan 0.000 0.405 316 V N -0.455 119.459 119.914 0.001 0.000 2.255 316 V HA -0.287 3.833 4.120 0.000 0.000 0.247 316 V C 2.576 178.678 176.094 0.013 0.000 1.051 316 V CA 2.198 64.505 62.300 0.012 0.000 1.018 316 V CB -1.387 30.456 31.823 0.034 0.000 0.641 316 V HN 0.754 nan 8.190 nan 0.000 0.445 317 S N 0.198 115.906 115.700 0.015 0.000 2.359 317 S HA -0.231 4.240 4.470 0.000 0.000 0.224 317 S C 2.113 176.723 174.600 0.017 0.000 1.035 317 S CA 1.931 60.142 58.200 0.017 0.000 1.018 317 S CB -0.439 62.770 63.200 0.015 0.000 0.876 317 S HN 0.618 nan 8.310 nan 0.000 0.448 318 A N 1.318 124.142 122.820 0.008 0.000 1.933 318 A HA 0.083 4.403 4.320 0.000 0.000 0.218 318 A C 2.317 179.908 177.584 0.012 0.000 1.175 318 A CA 1.531 53.571 52.037 0.004 0.000 0.628 318 A CB -0.762 18.232 19.000 -0.010 0.000 0.814 318 A HN 0.605 nan 8.150 nan 0.000 0.444 319 L N -0.870 120.362 121.223 0.014 0.000 2.109 319 L HA -0.092 4.249 4.340 0.000 0.000 0.207 319 L C 2.519 179.434 176.870 0.075 0.000 1.086 319 L CA 0.693 55.559 54.840 0.044 0.000 0.760 319 L CB -0.502 41.572 42.059 0.025 0.000 0.910 319 L HN 0.352 nan 8.230 nan 0.000 0.437 320 L N 0.409 121.660 121.223 0.045 0.000 2.046 320 L HA -0.232 4.108 4.340 0.000 0.000 0.208 320 L C 2.809 179.717 176.870 0.063 0.000 1.077 320 L CA 1.802 56.671 54.840 0.048 0.000 0.747 320 L CB -1.244 40.836 42.059 0.034 0.000 0.896 320 L HN 0.432 nan 8.230 nan 0.000 0.432 321 D N -0.232 120.202 120.400 0.057 0.000 2.178 321 D HA -0.000 4.640 4.640 0.000 0.000 0.201 321 D C 2.071 178.422 176.300 0.085 0.000 0.980 321 D CA 1.192 55.227 54.000 0.059 0.000 0.842 321 D CB -0.246 40.579 40.800 0.042 0.000 0.948 321 D HN 0.457 nan 8.370 nan 0.000 0.472 322 A N -0.183 122.703 122.820 0.111 0.000 2.208 322 A HA 0.188 4.509 4.320 0.000 0.000 0.209 322 A C 1.083 178.852 177.584 0.307 0.000 1.161 322 A CA 0.224 52.363 52.037 0.171 0.000 0.782 322 A CB 0.026 19.092 19.000 0.110 0.000 0.816 322 A HN 0.327 nan 8.150 nan 0.000 0.477 323 E N 1.731 122.058 120.200 0.213 0.000 2.529 323 E HA 0.092 4.442 4.350 0.000 0.000 0.259 323 E C -2.060 174.603 176.600 0.104 0.000 0.966 323 E CA -0.973 55.507 56.400 0.133 0.000 0.937 323 E CB 0.387 30.130 29.700 0.072 0.000 0.923 323 E HN 0.392 nan 8.360 nan 0.000 0.468 324 P HA 0.282 nan 4.420 nan 0.000 0.276 324 P C -2.416 174.869 177.300 -0.025 0.000 1.261 324 P CA -1.226 61.899 63.100 0.042 0.000 0.800 324 P CB -0.221 31.489 31.700 0.017 0.000 1.066 325 P HA 0.294 nan 4.420 nan 0.000 0.274 325 P C -0.131 177.104 177.300 -0.108 0.000 1.237 325 P CA -0.183 62.854 63.100 -0.106 0.000 0.793 325 P CB 0.629 32.220 31.700 -0.181 0.000 0.977 326 I N 1.846 122.382 120.570 -0.058 0.000 2.363 326 I HA 0.109 4.279 4.170 0.000 0.000 0.292 326 I C 0.817 176.892 176.117 -0.071 0.000 1.075 326 I CA -0.291 60.964 61.300 -0.074 0.000 1.333 326 I CB -0.001 37.954 38.000 -0.074 0.000 1.415 326 I HN 0.086 nan 8.210 nan 0.000 0.502 327 L N 6.568 127.742 121.223 -0.080 0.000 2.439 327 L HA 0.351 4.691 4.340 0.000 0.000 0.259 327 L C -0.669 176.170 176.870 -0.052 0.000 1.129 327 L CA -0.616 54.221 54.840 -0.004 0.000 0.803 327 L CB 0.594 42.658 42.059 0.007 0.000 1.161 327 L HN 0.378 nan 8.230 nan 0.000 0.462 328 Y N -0.137 120.168 120.300 0.009 0.000 2.420 328 Y HA 0.231 4.781 4.550 0.001 0.000 0.334 328 Y C 0.762 176.678 175.900 0.027 0.000 1.094 328 Y CA 0.013 58.123 58.100 0.017 0.000 1.126 328 Y CB 2.025 40.492 38.460 0.012 0.000 1.217 328 Y HN 0.550 nan 8.280 nan 0.000 0.462 342 M N 1.505 121.089 119.600 -0.027 0.000 2.098 342 M HA 0.099 4.579 4.480 0.000 0.000 0.262 342 M C 1.878 178.144 176.300 -0.057 0.000 1.072 342 M CA 1.384 56.656 55.300 -0.047 0.000 1.133 342 M CB -0.705 31.866 32.600 -0.049 0.000 1.344 342 M HN 0.395 nan 8.290 nan 0.000 0.414 343 M N -0.131 119.446 119.600 -0.038 0.000 2.202 343 M HA -0.087 4.393 4.480 0.000 0.000 0.262 343 M C 2.240 178.525 176.300 -0.025 0.000 1.063 343 M CA 1.479 56.759 55.300 -0.032 0.000 1.097 343 M CB -2.091 30.495 32.600 -0.024 0.000 1.382 343 M HN 0.334 nan 8.290 nan 0.000 0.413 344 G N 0.168 108.956 108.800 -0.021 0.000 2.433 344 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 344 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 344 G C 1.687 176.581 174.900 -0.011 0.000 1.186 344 G CA 0.485 45.577 45.100 -0.013 0.000 0.779 344 G HN 0.415 nan 8.290 nan 0.000 0.543 345 L N -0.133 121.079 121.223 -0.019 0.000 2.056 345 L HA 0.015 4.356 4.340 0.000 0.000 0.207 345 L C 2.949 179.807 176.870 -0.020 0.000 1.078 345 L CA 0.531 55.362 54.840 -0.015 0.000 0.749 345 L CB -0.413 41.632 42.059 -0.023 0.000 0.901 345 L HN 0.183 nan 8.230 nan 0.000 0.433 346 L N -0.877 120.311 121.223 -0.057 0.000 2.046 346 L HA -0.191 4.149 4.340 0.000 0.000 0.208 346 L C 2.629 179.507 176.870 0.013 0.000 1.077 346 L CA 1.436 56.237 54.840 -0.065 0.000 0.747 346 L CB -0.797 41.166 42.059 -0.161 0.000 0.896 346 L HN 0.256 nan 8.230 nan 0.000 0.432 347 T N -0.709 113.853 114.554 0.014 0.000 2.708 347 T HA -0.199 4.151 4.350 0.000 0.000 0.266 347 T C 1.800 176.521 174.700 0.034 0.000 1.037 347 T CA 1.561 63.681 62.100 0.034 0.000 1.146 347 T CB -0.365 68.513 68.868 0.017 0.000 0.865 347 T HN 0.363 nan 8.240 nan 0.000 0.435 348 N N 1.125 119.840 118.700 0.024 0.000 2.104 348 N HA -0.121 4.619 4.740 0.000 0.000 0.190 348 N C 2.053 177.591 175.510 0.047 0.000 1.024 348 N CA 1.147 54.214 53.050 0.029 0.000 0.853 348 N CB -0.288 38.214 38.487 0.025 0.000 1.008 348 N HN 0.243 nan 8.380 nan 0.000 0.424 349 L N 1.413 122.668 121.223 0.054 0.000 2.046 349 L HA -0.024 4.317 4.340 0.000 0.000 0.208 349 L C 2.404 179.329 176.870 0.093 0.000 1.077 349 L CA 2.032 56.917 54.840 0.075 0.000 0.747 349 L CB -1.064 41.042 42.059 0.079 0.000 0.896 349 L HN 0.217 nan 8.230 nan 0.000 0.432 350 A N -0.968 121.914 122.820 0.103 0.000 1.898 350 A HA -0.172 4.149 4.320 0.000 0.000 0.216 350 A C 1.968 179.605 177.584 0.088 0.000 1.181 350 A CA 1.625 53.744 52.037 0.135 0.000 0.620 350 A CB -0.783 18.332 19.000 0.192 0.000 0.819 350 A HN 0.511 nan 8.150 nan 0.000 0.442 351 D N -0.442 119.985 120.400 0.045 0.000 2.144 351 D HA -0.106 4.535 4.640 0.000 0.000 0.199 351 D C 2.146 178.462 176.300 0.027 0.000 0.984 351 D CA 1.007 55.008 54.000 0.001 0.000 0.834 351 D CB -0.282 40.511 40.800 -0.011 0.000 0.955 351 D HN 0.423 nan 8.370 nan 0.000 0.465 352 R N 0.393 120.932 120.500 0.065 0.000 2.115 352 R HA 0.002 4.342 4.340 0.000 0.000 0.226 352 R C 2.084 178.491 176.300 0.179 0.000 1.100 352 R CA 0.652 56.816 56.100 0.107 0.000 0.980 352 R CB 0.021 30.392 30.300 0.119 0.000 0.875 352 R HN 0.283 nan 8.270 nan 0.000 0.445 353 E N 0.569 120.858 120.200 0.149 0.000 2.150 353 E HA -0.191 4.159 4.350 0.000 0.000 0.193 353 E C 1.857 178.554 176.600 0.162 0.000 0.985 353 E CA 0.705 57.203 56.400 0.163 0.000 0.814 353 E CB -0.004 29.768 29.700 0.120 0.000 0.752 353 E HN 0.101 nan 8.360 nan 0.000 0.466 354 L N 0.550 121.836 121.223 0.105 0.000 2.083 354 L HA -0.175 4.165 4.340 0.000 0.000 0.209 354 L C 2.156 179.059 176.870 0.054 0.000 1.083 354 L CA 1.236 56.115 54.840 0.065 0.000 0.752 354 L CB -0.137 41.897 42.059 -0.041 0.000 0.899 354 L HN -0.052 nan 8.230 nan 0.000 0.433 355 V N -0.746 119.184 119.914 0.027 0.000 2.343 355 V HA -0.304 3.817 4.120 0.000 0.000 0.247 355 V C 2.460 178.514 176.094 -0.067 0.000 1.051 355 V CA 1.929 64.198 62.300 -0.051 0.000 1.036 355 V CB -1.011 30.744 31.823 -0.113 0.000 0.654 355 V HN 0.554 nan 8.190 nan 0.000 0.451 356 H N -1.119 117.987 119.070 0.060 0.000 2.462 356 H HA -0.001 4.555 4.556 0.000 0.000 0.292 356 H C 2.208 177.614 175.328 0.129 0.000 1.049 356 H CA 1.602 57.699 56.048 0.081 0.000 1.334 356 H CB 0.035 29.839 29.762 0.070 0.000 1.404 356 H HN 0.386 nan 8.280 nan 0.000 0.544 357 M N 0.652 120.391 119.600 0.232 0.000 2.175 357 M HA -0.127 4.353 4.480 0.000 0.000 0.264 357 M C 1.973 178.454 176.300 0.303 0.000 1.063 357 M CA 1.305 56.772 55.300 0.278 0.000 1.119 357 M CB -0.086 32.640 32.600 0.210 0.000 1.377 357 M HN 0.098 nan 8.290 nan 0.000 0.415 358 I N 0.915 121.578 120.570 0.156 0.000 2.264 358 I HA -0.346 3.825 4.170 0.000 0.000 0.248 358 I C 1.936 178.085 176.117 0.054 0.000 1.111 358 I CA 1.122 62.470 61.300 0.079 0.000 1.382 358 I CB -0.531 37.493 38.000 0.041 0.000 1.060 358 I HN 0.381 nan 8.210 nan 0.000 0.418 359 N N -0.238 118.516 118.700 0.089 0.000 2.106 359 N HA -0.227 4.514 4.740 0.000 0.000 0.188 359 N C 1.437 176.998 175.510 0.085 0.000 1.029 359 N CA 1.131 54.226 53.050 0.075 0.000 0.848 359 N CB -0.488 38.054 38.487 0.092 0.000 1.007 359 N HN 0.497 nan 8.380 nan 0.000 0.423 360 W N 2.069 123.358 121.300 -0.019 0.000 2.335 360 W HA -0.147 4.513 4.660 0.001 0.000 0.311 360 W C 2.157 178.599 176.519 -0.128 0.000 1.213 360 W CA 2.432 59.748 57.345 -0.050 0.000 1.274 360 W CB -0.594 28.842 29.460 -0.040 0.000 1.148 360 W HN 0.061 nan 8.180 nan 0.000 0.498 361 A N 0.737 123.250 122.820 -0.511 0.000 1.933 361 A HA -0.206 4.114 4.320 0.000 0.000 0.218 361 A C 1.961 179.080 177.584 -0.775 0.000 1.175 361 A CA 1.951 53.309 52.037 -1.131 0.000 0.628 361 A CB -0.755 17.661 19.000 -0.973 0.000 0.814 361 A HN 0.430 nan 8.150 nan 0.000 0.444 362 K N -0.676 119.553 120.400 -0.285 0.000 2.362 362 K HA -0.058 4.262 4.320 0.000 0.000 0.200 362 K C 1.686 178.237 176.600 -0.082 0.000 1.046 362 K CA 1.026 57.294 56.287 -0.031 0.000 0.952 362 K CB -0.078 32.435 32.500 0.022 0.000 0.753 362 K HN 0.410 nan 8.250 nan 0.000 0.466 363 R N 0.468 120.844 120.500 -0.206 0.000 2.334 363 R HA 0.106 4.446 4.340 0.000 0.000 0.216 363 R C -0.065 176.090 176.300 -0.241 0.000 0.905 363 R CA -0.100 55.899 56.100 -0.168 0.000 1.064 363 R CB 0.536 30.773 30.300 -0.105 0.000 1.046 363 R HN -0.105 nan 8.270 nan 0.000 0.508 364 V N 4.147 123.812 119.914 -0.414 0.000 2.446 364 V HA 0.094 4.214 4.120 0.000 0.000 0.276 364 V C -2.053 173.963 176.094 -0.131 0.000 1.030 364 V CA -1.622 60.457 62.300 -0.368 0.000 1.033 364 V CB 0.736 32.192 31.823 -0.611 0.000 0.993 364 V HN -0.020 nan 8.190 nan 0.000 0.477 365 P HA 0.155 nan 4.420 nan 0.000 0.263 365 P C 1.041 178.359 177.300 0.030 0.000 1.175 365 P CA 1.549 64.639 63.100 -0.016 0.000 0.761 365 P CB 0.505 32.191 31.700 -0.022 0.000 0.794 366 G N 2.146 111.007 108.800 0.102 0.000 2.284 366 G HA2 -0.375 3.585 3.960 0.000 0.000 0.230 366 G HA3 -0.375 3.585 3.960 0.000 0.000 0.230 366 G C 0.883 175.960 174.900 0.295 0.000 1.021 366 G CA 0.237 45.475 45.100 0.229 0.000 0.619 366 G HN 0.504 nan 8.290 nan 0.000 0.510 367 F N 2.358 122.318 119.950 0.017 0.000 2.146 367 F HA 0.044 4.572 4.527 0.000 0.000 0.298 367 F C 2.755 178.558 175.800 0.005 0.000 1.096 367 F CA 2.861 60.855 58.000 -0.009 0.000 1.275 367 F CB -0.202 38.721 39.000 -0.129 0.000 1.008 367 F HN 0.447 nan 8.300 nan 0.000 0.480 368 V N -2.267 117.692 119.914 0.074 0.000 2.759 368 V HA -0.188 3.932 4.120 0.000 0.000 0.256 368 V C 1.699 177.731 176.094 -0.104 0.000 1.080 368 V CA 1.917 64.195 62.300 -0.037 0.000 1.101 368 V CB -1.030 30.805 31.823 0.020 0.000 0.698 368 V HN 0.203 nan 8.190 nan 0.000 0.477 369 D N 1.023 121.375 120.400 -0.079 0.000 2.311 369 D HA 0.005 4.645 4.640 0.000 0.000 0.212 369 D C 0.942 177.110 176.300 -0.221 0.000 0.972 369 D CA 0.874 54.770 54.000 -0.174 0.000 0.887 369 D CB -0.198 40.426 40.800 -0.293 0.000 0.915 369 D HN 0.466 nan 8.370 nan 0.000 0.497 370 L N 0.655 121.758 121.223 -0.200 0.000 2.439 370 L HA 0.163 4.503 4.340 0.000 0.000 0.259 370 L C 1.260 178.002 176.870 -0.213 0.000 1.129 370 L CA -0.715 54.011 54.840 -0.191 0.000 0.803 370 L CB 0.736 42.673 42.059 -0.204 0.000 1.161 370 L HN -0.075 nan 8.230 nan 0.000 0.462 371 T N -1.647 112.795 114.554 -0.185 0.000 2.855 371 T HA 0.044 4.395 4.350 0.000 0.000 0.314 371 T C 1.200 175.778 174.700 -0.205 0.000 1.077 371 T CA -0.367 61.634 62.100 -0.164 0.000 1.095 371 T CB 0.673 69.471 68.868 -0.117 0.000 0.987 371 T HN 0.551 nan 8.240 nan 0.000 0.546 372 L N 0.845 121.931 121.223 -0.227 0.000 2.012 372 L HA -0.161 4.179 4.340 0.000 0.000 0.210 372 L C 2.927 179.605 176.870 -0.320 0.000 1.073 372 L CA 1.621 56.279 54.840 -0.303 0.000 0.748 372 L CB -0.504 41.327 42.059 -0.380 0.000 0.891 372 L HN 0.792 nan 8.230 nan 0.000 0.431 373 H N -0.719 118.318 119.070 -0.055 0.000 2.387 373 H HA -0.151 4.405 4.556 0.000 0.000 0.299 373 H C 1.811 177.130 175.328 -0.014 0.000 1.090 373 H CA 1.533 57.590 56.048 0.015 0.000 1.332 373 H CB -0.192 29.613 29.762 0.071 0.000 1.386 373 H HN 0.438 nan 8.280 nan 0.000 0.516 374 D N 0.958 121.320 120.400 -0.063 0.000 2.097 374 D HA -0.109 4.532 4.640 0.000 0.000 0.197 374 D C 2.287 178.620 176.300 0.055 0.000 0.984 374 D CA 0.644 54.560 54.000 -0.140 0.000 0.826 374 D CB -0.276 40.252 40.800 -0.454 0.000 0.973 374 D HN 0.422 nan 8.370 nan 0.000 0.460 375 Q N 0.262 119.974 119.800 -0.147 0.000 2.096 375 Q HA -0.159 4.182 4.340 0.000 0.000 0.208 375 Q C 2.353 178.430 176.000 0.128 0.000 0.993 375 Q CA 1.334 57.022 55.803 -0.191 0.000 0.862 375 Q CB -0.166 28.371 28.738 -0.335 0.000 0.915 375 Q HN 0.177 nan 8.270 nan 0.000 0.416 376 V N 0.350 120.274 119.914 0.016 0.000 2.343 376 V HA -0.276 3.844 4.120 0.000 0.000 0.247 376 V C 2.295 178.441 176.094 0.086 0.000 1.051 376 V CA 2.028 64.287 62.300 -0.069 0.000 1.036 376 V CB -0.839 30.703 31.823 -0.468 0.000 0.654 376 V HN 0.522 nan 8.190 nan 0.000 0.451 377 H N 0.120 119.286 119.070 0.161 0.000 2.353 377 H HA -0.104 4.452 4.556 0.000 0.000 0.300 377 H C 2.243 177.748 175.328 0.294 0.000 1.090 377 H CA 1.912 58.139 56.048 0.298 0.000 1.327 377 H CB 0.000 30.012 29.762 0.416 0.000 1.383 377 H HN 0.343 nan 8.280 nan 0.000 0.508 378 L N 0.302 121.749 121.223 0.374 0.000 2.012 378 L HA -0.219 4.121 4.340 0.000 0.000 0.210 378 L C 2.991 179.991 176.870 0.216 0.000 1.073 378 L CA 1.021 56.034 54.840 0.288 0.000 0.748 378 L CB -0.492 41.827 42.059 0.432 0.000 0.891 378 L HN 0.234 nan 8.230 nan 0.000 0.431 379 L N -0.507 120.873 121.223 0.262 0.000 2.056 379 L HA -0.202 4.138 4.340 0.000 0.000 0.207 379 L C 2.643 179.677 176.870 0.273 0.000 1.078 379 L CA 1.117 56.101 54.840 0.241 0.000 0.749 379 L CB -0.469 41.712 42.059 0.204 0.000 0.901 379 L HN 0.316 nan 8.230 nan 0.000 0.433 380 E N -0.438 119.880 120.200 0.196 0.000 2.118 380 E HA -0.279 4.071 4.350 0.000 0.000 0.195 380 E C 2.270 179.030 176.600 0.267 0.000 0.992 380 E CA 1.576 58.124 56.400 0.247 0.000 0.804 380 E CB 0.072 29.869 29.700 0.161 0.000 0.741 380 E HN 0.372 nan 8.360 nan 0.000 0.458 381 S N -0.943 114.801 115.700 0.074 0.000 2.439 381 S HA 0.092 4.563 4.470 0.000 0.000 0.224 381 S C 1.760 176.356 174.600 -0.007 0.000 1.029 381 S CA 0.721 58.914 58.200 -0.013 0.000 0.946 381 S CB 0.220 63.329 63.200 -0.152 0.000 0.797 381 S HN 0.327 nan 8.310 nan 0.000 0.504 382 A N 1.345 124.200 122.820 0.058 0.000 2.220 382 A HA 0.239 4.559 4.320 0.000 0.000 0.211 382 A C 1.879 179.470 177.584 0.010 0.000 1.176 382 A CA 0.312 52.362 52.037 0.022 0.000 0.834 382 A CB -0.826 18.222 19.000 0.079 0.000 0.868 382 A HN 0.895 nan 8.150 nan 0.000 0.488 383 W N -0.319 121.006 121.300 0.041 0.000 2.338 383 W HA -0.204 4.457 4.660 0.002 0.000 0.304 383 W C 1.193 177.731 176.519 0.031 0.000 1.212 383 W CA 1.308 58.679 57.345 0.044 0.000 1.264 383 W CB -1.084 28.405 29.460 0.049 0.000 1.142 383 W HN 0.286 nan 8.180 nan 0.000 0.512 384 L N 1.936 122.520 121.223 -1.065 0.000 2.109 384 L HA -0.093 4.248 4.340 0.000 0.000 0.207 384 L C 2.596 179.258 176.870 -0.346 0.000 1.086 384 L CA 2.093 56.403 54.840 -0.884 0.000 0.760 384 L CB -0.951 40.367 42.059 -1.235 0.000 0.910 384 L HN -0.015 nan 8.230 nan 0.000 0.437 385 E N -0.362 119.677 120.200 -0.269 0.000 2.085 385 E HA -0.256 4.094 4.350 0.000 0.000 0.194 385 E C 2.229 178.785 176.600 -0.074 0.000 0.994 385 E CA 1.795 58.118 56.400 -0.129 0.000 0.801 385 E CB -0.273 29.375 29.700 -0.088 0.000 0.743 385 E HN 0.550 nan 8.360 nan 0.000 0.453 386 I N 1.022 121.555 120.570 -0.061 0.000 2.179 386 I HA -0.284 3.887 4.170 0.000 0.000 0.242 386 I C 2.401 178.484 176.117 -0.056 0.000 1.088 386 I CA 1.001 62.252 61.300 -0.081 0.000 1.357 386 I CB -0.241 37.712 38.000 -0.078 0.000 1.051 386 I HN 0.102 nan 8.210 nan 0.000 0.409 387 L N -0.288 120.936 121.223 0.001 0.000 2.042 387 L HA -0.255 4.085 4.340 0.000 0.000 0.210 387 L C 2.640 179.511 176.870 0.002 0.000 1.076 387 L CA 1.597 56.458 54.840 0.036 0.000 0.749 387 L CB -0.419 41.711 42.059 0.119 0.000 0.893 387 L HN 0.312 nan 8.230 nan 0.000 0.432 388 M N -0.950 118.632 119.600 -0.029 0.000 2.156 388 M HA -0.208 4.272 4.480 0.000 0.000 0.264 388 M C 2.346 178.650 176.300 0.006 0.000 1.067 388 M CA 1.647 56.919 55.300 -0.046 0.000 1.131 388 M CB -0.209 32.348 32.600 -0.070 0.000 1.368 388 M HN 0.213 nan 8.290 nan 0.000 0.416 389 I N 0.180 120.791 120.570 0.067 0.000 2.394 389 I HA -0.168 4.002 4.170 0.000 0.000 0.251 389 I C 2.192 178.536 176.117 0.378 0.000 1.136 389 I CA 1.339 62.782 61.300 0.239 0.000 1.425 389 I CB -0.288 37.856 38.000 0.240 0.000 1.079 389 I HN 0.284 nan 8.210 nan 0.000 0.425 390 G N 0.939 109.885 108.800 0.244 0.000 2.404 390 G HA2 -0.288 3.672 3.960 0.000 0.000 0.215 390 G HA3 -0.288 3.672 3.960 0.000 0.000 0.215 390 G C 1.548 176.506 174.900 0.096 0.000 1.174 390 G CA 0.807 46.047 45.100 0.235 0.000 0.780 390 G HN 0.379 nan 8.290 nan 0.000 0.537 391 L N 0.888 122.102 121.223 -0.015 0.000 1.990 391 L HA -0.101 4.239 4.340 0.000 0.000 0.213 391 L C 2.898 179.672 176.870 -0.160 0.000 1.072 391 L CA 1.722 56.457 54.840 -0.176 0.000 0.755 391 L CB -0.715 41.154 42.059 -0.317 0.000 0.889 391 L HN 0.084 nan 8.230 nan 0.000 0.432 392 V N -0.684 119.189 119.914 -0.068 0.000 2.407 392 V HA -0.311 3.810 4.120 0.000 0.000 0.248 392 V C 2.155 178.306 176.094 0.096 0.000 1.055 392 V CA 2.094 64.364 62.300 -0.050 0.000 1.049 392 V CB -0.848 30.922 31.823 -0.088 0.000 0.662 392 V HN 0.781 nan 8.190 nan 0.000 0.455 393 W N 2.400 123.692 121.300 -0.014 0.000 2.388 393 W HA -0.177 4.483 4.660 -0.000 0.000 0.294 393 W C 2.494 178.880 176.519 -0.223 0.000 1.212 393 W CA 1.783 59.019 57.345 -0.181 0.000 1.271 393 W CB -0.110 28.878 29.460 -0.787 0.000 1.126 393 W HN 0.322 nan 8.180 nan 0.000 0.535 394 R N 0.079 120.434 120.500 -0.243 0.000 2.236 394 R HA 0.050 4.390 4.340 0.000 0.000 0.208 394 R C 1.551 177.706 176.300 -0.241 0.000 1.036 394 R CA 1.359 57.272 56.100 -0.313 0.000 1.001 394 R CB -0.791 29.415 30.300 -0.157 0.000 0.896 394 R HN -0.096 nan 8.270 nan 0.000 0.464 395 S N 0.910 116.484 115.700 -0.210 0.000 2.593 395 S HA 0.154 4.625 4.470 0.000 0.000 0.217 395 S C 1.561 176.103 174.600 -0.097 0.000 0.966 395 S CA 0.103 58.224 58.200 -0.133 0.000 0.914 395 S CB 0.038 63.118 63.200 -0.199 0.000 0.776 395 S HN 0.247 nan 8.310 nan 0.000 0.523 396 M N 1.210 120.688 119.600 -0.204 0.000 2.149 396 M HA -0.112 4.368 4.480 0.000 0.000 0.261 396 M C 1.535 177.714 176.300 -0.202 0.000 1.064 396 M CA 1.238 56.412 55.300 -0.209 0.000 1.102 396 M CB -0.257 32.135 32.600 -0.348 0.000 1.369 396 M HN 0.131 nan 8.290 nan 0.000 0.408 397 E N -1.169 118.878 120.200 -0.254 0.000 2.403 397 E HA 0.021 4.371 4.350 0.000 0.000 0.188 397 E C -0.263 175.977 176.600 -0.600 0.000 1.056 397 E CA 0.148 56.318 56.400 -0.383 0.000 0.892 397 E CB -0.549 28.889 29.700 -0.437 0.000 1.049 397 E HN 0.493 nan 8.360 nan 0.000 0.465 398 H N -0.461 118.536 119.070 -0.122 0.000 2.379 398 H HA 0.270 4.826 4.556 0.000 0.000 0.229 398 H C -2.717 172.571 175.328 -0.066 0.000 1.423 398 H CA -2.344 53.653 56.048 -0.086 0.000 1.375 398 H CB 0.596 30.306 29.762 -0.087 0.000 1.592 398 H HN 0.191 nan 8.280 nan 0.000 0.507 399 P HA -0.039 nan 4.420 nan 0.000 0.262 399 P C 1.230 178.544 177.300 0.024 0.000 1.182 399 P CA 1.392 64.486 63.100 -0.010 0.000 0.761 399 P CB 0.565 32.246 31.700 -0.031 0.000 0.795 400 G N 1.860 110.678 108.800 0.030 0.000 2.189 400 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 400 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 400 G C -0.067 174.899 174.900 0.110 0.000 0.975 400 G CA 0.192 45.329 45.100 0.062 0.000 0.644 400 G HN 0.572 nan 8.290 nan 0.000 0.537 401 K N -0.492 119.967 120.400 0.098 0.000 2.375 401 K HA 0.717 5.038 4.320 0.000 0.000 0.249 401 K C -0.469 176.138 176.600 0.012 0.000 0.942 401 K CA -0.975 55.383 56.287 0.119 0.000 0.806 401 K CB 2.181 34.738 32.500 0.096 0.000 1.227 401 K HN 0.083 nan 8.250 nan 0.000 0.430 402 L N 2.912 124.121 121.223 -0.023 0.000 2.265 402 L HA 0.276 4.616 4.340 0.000 0.000 0.289 402 L C -0.459 176.258 176.870 -0.256 0.000 1.033 402 L CA -0.999 53.653 54.840 -0.313 0.000 0.814 402 L CB 0.914 42.543 42.059 -0.717 0.000 1.203 402 L HN 0.325 nan 8.230 nan 0.000 0.423 403 L N 4.095 125.118 121.223 -0.333 0.000 2.399 403 L HA 0.198 4.538 4.340 0.000 0.000 0.257 403 L C 0.578 177.283 176.870 -0.274 0.000 1.236 403 L CA 0.481 55.152 54.840 -0.280 0.000 1.144 403 L CB -0.489 41.358 42.059 -0.353 0.000 1.379 403 L HN 0.406 nan 8.230 nan 0.000 0.414 404 F N 2.077 121.949 119.950 -0.130 0.000 2.126 404 F HA 0.025 4.552 4.527 0.000 0.000 0.299 404 F C 1.474 177.203 175.800 -0.118 0.000 1.096 404 F CA 1.228 59.168 58.000 -0.101 0.000 1.255 404 F CB -0.183 38.781 39.000 -0.060 0.000 0.997 404 F HN 0.549 nan 8.300 nan 0.000 0.479 405 A N -1.776 121.053 122.820 0.016 0.000 2.606 405 A HA 0.525 4.845 4.320 0.000 0.000 0.293 405 A C -2.116 175.326 177.584 -0.236 0.000 1.082 405 A CA -1.141 50.804 52.037 -0.153 0.000 0.685 405 A CB 0.535 19.465 19.000 -0.117 0.000 1.284 405 A HN -0.157 nan 8.150 nan 0.000 0.408 406 P HA -0.121 nan 4.420 nan 0.000 0.221 406 P C 0.603 177.822 177.300 -0.136 0.000 1.145 406 P CA 1.708 64.619 63.100 -0.316 0.000 0.795 406 P CB 0.079 31.522 31.700 -0.428 0.000 0.775 407 N N -1.330 117.318 118.700 -0.087 0.000 2.238 407 N HA 0.103 4.843 4.740 0.000 0.000 0.222 407 N C -0.206 175.325 175.510 0.034 0.000 1.133 407 N CA -0.088 52.995 53.050 0.055 0.000 0.854 407 N CB -0.117 38.488 38.487 0.197 0.000 1.041 407 N HN 0.060 nan 8.380 nan 0.000 0.510 408 L N 0.905 122.133 121.223 0.007 0.000 2.470 408 L HA 0.486 4.826 4.340 0.000 0.000 0.256 408 L C -1.544 175.379 176.870 0.088 0.000 1.357 408 L CA -0.543 54.328 54.840 0.052 0.000 0.902 408 L CB 0.938 43.035 42.059 0.064 0.000 1.121 408 L HN 0.150 nan 8.230 nan 0.000 0.507 409 L N 3.585 124.837 121.223 0.049 0.000 2.280 409 L HA 0.684 5.024 4.340 0.000 0.000 0.287 409 L C -1.427 175.516 176.870 0.122 0.000 1.023 409 L CA -0.208 54.656 54.840 0.040 0.000 0.819 409 L CB 0.838 42.849 42.059 -0.080 0.000 1.212 409 L HN 0.404 nan 8.230 nan 0.000 0.420 410 L N 3.924 125.295 121.223 0.247 0.000 2.362 410 L HA 0.577 4.918 4.340 0.000 0.000 0.271 410 L C -0.852 176.273 176.870 0.425 0.000 1.002 410 L CA -1.002 54.037 54.840 0.331 0.000 0.818 410 L CB 1.922 44.251 42.059 0.449 0.000 1.298 410 L HN 0.595 nan 8.230 nan 0.000 0.420 411 D N 0.124 120.652 120.400 0.215 0.000 2.440 411 D HA 0.251 4.892 4.640 0.000 0.000 0.258 411 D C 0.930 177.094 176.300 -0.227 0.000 1.092 411 D CA -0.933 53.140 54.000 0.123 0.000 1.016 411 D CB 0.837 41.658 40.800 0.035 0.000 1.141 411 D HN 0.555 nan 8.370 nan 0.000 0.552 412 R N 0.480 120.818 120.500 -0.270 0.000 2.120 412 R HA -0.143 4.198 4.340 0.000 0.000 0.234 412 R C 0.820 176.808 176.300 -0.520 0.000 1.123 412 R CA 1.026 56.741 56.100 -0.643 0.000 0.975 412 R CB -0.667 29.503 30.300 -0.217 0.000 0.866 412 R HN 0.397 nan 8.270 nan 0.000 0.446 413 N N 1.321 119.856 118.700 -0.274 0.000 2.120 413 N HA -0.199 4.541 4.740 0.000 0.000 0.188 413 N C 1.760 177.149 175.510 -0.201 0.000 1.024 413 N CA 1.728 54.665 53.050 -0.188 0.000 0.852 413 N CB -0.251 38.173 38.487 -0.106 0.000 1.003 413 N HN 0.530 nan 8.380 nan 0.000 0.424 414 Q N 0.358 120.031 119.800 -0.211 0.000 2.119 414 Q HA -0.021 4.320 4.340 0.000 0.000 0.201 414 Q C 2.354 178.222 176.000 -0.222 0.000 0.972 414 Q CA 1.262 56.973 55.803 -0.154 0.000 0.847 414 Q CB -0.310 28.392 28.738 -0.060 0.000 0.903 414 Q HN 0.433 nan 8.270 nan 0.000 0.433 415 G N 1.455 109.932 108.800 -0.538 0.000 2.442 415 G HA2 -0.278 3.683 3.960 0.000 0.000 0.219 415 G HA3 -0.278 3.683 3.960 0.000 0.000 0.219 415 G C 1.269 176.011 174.900 -0.263 0.000 1.141 415 G CA 0.720 45.492 45.100 -0.547 0.000 0.763 415 G HN 0.208 nan 8.290 nan 0.000 0.554 416 K N 0.621 120.859 120.400 -0.271 0.000 2.152 416 K HA -0.100 4.220 4.320 0.000 0.000 0.206 416 K C 2.720 179.270 176.600 -0.084 0.000 1.048 416 K CA 1.214 57.415 56.287 -0.143 0.000 0.933 416 K CB -0.136 32.286 32.500 -0.130 0.000 0.721 416 K HN 0.388 nan 8.250 nan 0.000 0.447 417 S N 0.320 115.969 115.700 -0.086 0.000 2.584 417 S HA -0.051 4.420 4.470 0.000 0.000 0.240 417 S C 0.433 175.023 174.600 -0.017 0.000 0.975 417 S CA 0.151 58.323 58.200 -0.047 0.000 0.949 417 S CB 0.001 63.173 63.200 -0.048 0.000 0.761 417 S HN -0.049 nan 8.310 nan 0.000 0.536 418 V N 1.732 121.644 119.914 -0.003 0.000 2.448 418 V HA 0.657 4.778 4.120 0.000 0.000 0.295 418 V C 0.278 176.413 176.094 0.068 0.000 1.025 418 V CA -0.461 61.868 62.300 0.048 0.000 0.859 418 V CB 0.894 32.772 31.823 0.092 0.000 0.988 418 V HN 0.522 nan 8.190 nan 0.000 0.431 419 E N 2.333 122.585 120.200 0.088 0.000 2.452 419 E HA 0.403 4.754 4.350 0.000 0.000 0.261 419 E C 1.460 178.166 176.600 0.177 0.000 0.987 419 E CA 0.480 56.938 56.400 0.096 0.000 0.926 419 E CB 0.090 29.841 29.700 0.086 0.000 0.934 419 E HN 2.144 nan 8.360 nan 0.000 0.452 420 G N 1.381 110.209 108.800 0.046 0.000 2.179 420 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 420 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 420 G C 1.167 175.774 174.900 -0.489 0.000 0.977 420 G CA 1.551 46.582 45.100 -0.114 0.000 0.641 420 G HN 1.570 nan 8.290 nan 0.000 0.533 421 M N -0.220 119.194 119.600 -0.310 0.000 2.421 421 M HA 0.388 4.869 4.480 0.000 0.000 0.258 421 M C 2.166 178.463 176.300 -0.006 0.000 1.122 421 M CA 1.167 56.310 55.300 -0.261 0.000 1.078 421 M CB 0.157 32.737 32.600 -0.032 0.000 1.380 421 M HN 0.237 nan 8.290 nan 0.000 0.499 422 V N 1.495 121.396 119.914 -0.022 0.000 2.282 422 V HA -0.242 3.879 4.120 0.000 0.000 0.249 422 V C 2.549 178.681 176.094 0.063 0.000 1.057 422 V CA 2.316 64.620 62.300 0.008 0.000 1.032 422 V CB -1.756 30.037 31.823 -0.049 0.000 0.645 422 V HN 0.603 nan 8.190 nan 0.000 0.447 423 E N 1.079 121.285 120.200 0.011 0.000 2.077 423 E HA -0.196 4.155 4.350 0.000 0.000 0.193 423 E C 2.177 178.798 176.600 0.035 0.000 0.989 423 E CA 1.763 58.174 56.400 0.019 0.000 0.800 423 E CB -0.614 29.085 29.700 -0.003 0.000 0.746 423 E HN 0.626 nan 8.360 nan 0.000 0.452 424 I N 0.347 120.926 120.570 0.016 0.000 2.286 424 I HA -0.169 4.002 4.170 0.000 0.000 0.245 424 I C 2.383 178.538 176.117 0.062 0.000 1.104 424 I CA 0.690 61.997 61.300 0.010 0.000 1.397 424 I CB -0.343 37.640 38.000 -0.028 0.000 1.072 424 I HN -0.115 nan 8.210 nan 0.000 0.417 425 F N 1.798 121.741 119.950 -0.013 0.000 2.120 425 F HA -0.332 4.195 4.527 -0.001 0.000 0.300 425 F C 2.257 178.051 175.800 -0.010 0.000 1.095 425 F CA 1.966 59.977 58.000 0.018 0.000 1.249 425 F CB -0.248 38.770 39.000 0.030 0.000 0.995 425 F HN 0.135 nan 8.300 nan 0.000 0.480 426 D N -0.431 120.109 120.400 0.233 0.000 2.117 426 D HA -0.169 4.472 4.640 0.000 0.000 0.198 426 D C 2.426 178.752 176.300 0.043 0.000 0.982 426 D CA 1.425 55.502 54.000 0.129 0.000 0.828 426 D CB -0.346 40.502 40.800 0.081 0.000 0.967 426 D HN 0.314 nan 8.370 nan 0.000 0.464 427 M N 0.188 119.802 119.600 0.024 0.000 2.108 427 M HA -0.157 4.323 4.480 0.000 0.000 0.261 427 M C 2.391 178.649 176.300 -0.070 0.000 1.066 427 M CA 1.163 56.456 55.300 -0.012 0.000 1.107 427 M CB -0.371 32.236 32.600 0.013 0.000 1.356 427 M HN -0.002 nan 8.290 nan 0.000 0.406 428 L N 0.105 121.272 121.223 -0.094 0.000 2.017 428 L HA -0.228 4.112 4.340 0.000 0.000 0.208 428 L C 2.435 179.192 176.870 -0.189 0.000 1.073 428 L CA 1.241 55.973 54.840 -0.180 0.000 0.745 428 L CB -0.706 41.190 42.059 -0.271 0.000 0.894 428 L HN 0.305 nan 8.230 nan 0.000 0.432 429 L N -0.424 120.721 121.223 -0.131 0.000 2.013 429 L HA -0.271 4.069 4.340 0.000 0.000 0.212 429 L C 2.879 179.690 176.870 -0.098 0.000 1.073 429 L CA 1.431 56.219 54.840 -0.086 0.000 0.753 429 L CB -0.817 41.257 42.059 0.024 0.000 0.890 429 L HN 0.289 nan 8.230 nan 0.000 0.432 430 A N -0.536 122.232 122.820 -0.088 0.000 1.933 430 A HA -0.205 4.116 4.320 0.000 0.000 0.218 430 A C 2.345 179.827 177.584 -0.170 0.000 1.175 430 A CA 2.342 54.316 52.037 -0.105 0.000 0.628 430 A CB -0.919 18.026 19.000 -0.091 0.000 0.814 430 A HN 0.447 nan 8.150 nan 0.000 0.444 431 T N -0.682 113.736 114.554 -0.227 0.000 2.746 431 T HA -0.128 4.222 4.350 0.000 0.000 0.267 431 T C 2.239 176.647 174.700 -0.487 0.000 1.039 431 T CA 1.587 63.456 62.100 -0.386 0.000 1.142 431 T CB -0.382 68.239 68.868 -0.412 0.000 0.866 431 T HN 0.465 nan 8.240 nan 0.000 0.444 432 S N 0.896 116.400 115.700 -0.326 0.000 2.370 432 S HA -0.144 4.326 4.470 0.000 0.000 0.226 432 S C 2.379 176.915 174.600 -0.107 0.000 1.033 432 S CA 1.594 59.669 58.200 -0.208 0.000 1.011 432 S CB -0.505 62.602 63.200 -0.156 0.000 0.852 432 S HN 0.524 nan 8.310 nan 0.000 0.457 433 S N 1.107 116.745 115.700 -0.103 0.000 2.368 433 S HA -0.109 4.361 4.470 0.000 0.000 0.225 433 S C 1.890 176.473 174.600 -0.028 0.000 1.030 433 S CA 1.411 59.577 58.200 -0.057 0.000 0.999 433 S CB -0.458 62.709 63.200 -0.055 0.000 0.844 433 S HN 0.457 nan 8.310 nan 0.000 0.459 434 R N 1.017 121.480 120.500 -0.062 0.000 2.091 434 R HA -0.037 4.303 4.340 0.000 0.000 0.238 434 R C 1.783 178.177 176.300 0.158 0.000 1.136 434 R CA 1.450 57.547 56.100 -0.004 0.000 0.959 434 R CB -0.853 29.404 30.300 -0.072 0.000 0.856 434 R HN 0.304 nan 8.270 nan 0.000 0.437 435 F N 0.702 120.656 119.950 0.006 0.000 2.095 435 F HA -0.112 4.416 4.527 0.001 0.000 0.298 435 F C 2.419 178.219 175.800 0.000 0.000 1.104 435 F CA 1.533 59.554 58.000 0.035 0.000 1.232 435 F CB -1.016 38.024 39.000 0.067 0.000 0.987 435 F HN 0.132 nan 8.300 nan 0.000 0.475 436 R N 0.006 120.598 120.500 0.153 0.000 2.080 436 R HA -0.239 4.101 4.340 0.000 0.000 0.236 436 R C 2.563 178.884 176.300 0.034 0.000 1.137 436 R CA 2.315 58.436 56.100 0.035 0.000 0.943 436 R CB -0.545 29.744 30.300 -0.018 0.000 0.846 436 R HN 0.219 nan 8.270 nan 0.000 0.431 437 M N 0.436 120.060 119.600 0.041 0.000 2.082 437 M HA -0.150 4.330 4.480 0.000 0.000 0.258 437 M C 2.123 178.448 176.300 0.041 0.000 1.069 437 M CA 1.947 57.265 55.300 0.030 0.000 1.102 437 M CB -0.679 31.937 32.600 0.026 0.000 1.336 437 M HN 0.438 nan 8.290 nan 0.000 0.404 438 M N -0.059 119.586 119.600 0.075 0.000 2.619 438 M HA 0.085 4.565 4.480 0.000 0.000 0.251 438 M C 0.880 177.210 176.300 0.050 0.000 1.106 438 M CA 0.694 56.036 55.300 0.069 0.000 1.086 438 M CB -0.681 31.984 32.600 0.108 0.000 1.465 438 M HN 0.650 nan 8.290 nan 0.000 0.506 439 N N 2.085 120.813 118.700 0.047 0.000 2.696 439 N HA -0.174 4.566 4.740 0.000 0.000 0.256 439 N C -0.841 174.696 175.510 0.046 0.000 1.031 439 N CA 0.141 53.209 53.050 0.030 0.000 0.730 439 N CB -1.097 37.398 38.487 0.013 0.000 0.894 439 N HN 0.295 nan 8.380 nan 0.000 0.544 440 L N 0.923 122.183 121.223 0.062 0.000 2.601 440 L HA 0.048 4.388 4.340 0.000 0.000 0.277 440 L C 0.582 177.560 176.870 0.181 0.000 1.219 440 L CA 0.820 55.693 54.840 0.056 0.000 0.915 440 L CB 0.442 42.446 42.059 -0.090 0.000 1.160 440 L HN 0.242 nan 8.230 nan 0.000 0.494 441 Q N 3.478 123.345 119.800 0.112 0.000 2.260 441 Q HA 0.261 4.601 4.340 0.000 0.000 0.238 441 Q C 1.095 177.146 176.000 0.085 0.000 0.948 441 Q CA 0.474 56.361 55.803 0.140 0.000 0.895 441 Q CB 1.206 29.977 28.738 0.055 0.000 1.218 441 Q HN 0.869 nan 8.270 nan 0.000 0.470 442 G N 1.467 110.334 108.800 0.111 0.000 2.442 442 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 442 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 442 G C 0.938 175.758 174.900 -0.133 0.000 1.141 442 G CA 0.764 45.770 45.100 -0.157 0.000 0.763 442 G HN 0.524 nan 8.290 nan 0.000 0.554 443 E N 0.708 120.880 120.200 -0.047 0.000 2.110 443 E HA -0.031 4.319 4.350 0.000 0.000 0.193 443 E C 2.388 178.946 176.600 -0.070 0.000 0.988 443 E CA 1.077 57.453 56.400 -0.041 0.000 0.804 443 E CB -0.161 29.535 29.700 -0.007 0.000 0.745 443 E HN 0.610 nan 8.360 nan 0.000 0.458 444 E N -0.388 119.767 120.200 -0.075 0.000 2.072 444 E HA -0.125 4.225 4.350 0.000 0.000 0.190 444 E C 1.804 178.311 176.600 -0.156 0.000 0.982 444 E CA 0.635 56.981 56.400 -0.090 0.000 0.803 444 E CB -0.227 29.432 29.700 -0.069 0.000 0.755 444 E HN 0.237 nan 8.360 nan 0.000 0.453 445 F N 2.149 121.863 119.950 -0.395 0.000 2.065 445 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 445 F C 2.265 177.838 175.800 -0.378 0.000 1.112 445 F CA 1.832 59.509 58.000 -0.539 0.000 1.212 445 F CB -0.581 37.746 39.000 -1.122 0.000 0.975 445 F HN -0.085 nan 8.300 nan 0.000 0.476 446 V N -1.401 118.221 119.914 -0.487 0.000 2.407 446 V HA -0.277 3.844 4.120 0.000 0.000 0.248 446 V C 2.428 178.358 176.094 -0.274 0.000 1.055 446 V CA 1.716 63.747 62.300 -0.448 0.000 1.049 446 V CB -2.003 29.724 31.823 -0.160 0.000 0.662 446 V HN 0.567 nan 8.190 nan 0.000 0.455 447 C N 0.261 119.446 119.300 -0.192 0.000 2.413 447 C HA -0.061 4.399 4.460 0.000 0.000 0.276 447 C C 2.799 177.704 174.990 -0.140 0.000 1.236 447 C CA 1.419 60.363 59.018 -0.123 0.000 1.735 447 C CB -1.278 26.410 27.740 -0.086 0.000 2.031 447 C HN 0.614 nan 8.230 nan 0.000 0.474 448 L N 0.424 121.529 121.223 -0.198 0.000 2.017 448 L HA -0.192 4.148 4.340 0.000 0.000 0.208 448 L C 2.757 179.522 176.870 -0.176 0.000 1.073 448 L CA 1.577 56.322 54.840 -0.159 0.000 0.745 448 L CB -0.754 41.215 42.059 -0.151 0.000 0.894 448 L HN 0.400 nan 8.230 nan 0.000 0.432 449 K N -0.350 119.840 120.400 -0.351 0.000 2.097 449 K HA -0.154 4.166 4.320 0.000 0.000 0.206 449 K C 2.267 178.898 176.600 0.052 0.000 1.049 449 K CA 1.571 57.682 56.287 -0.293 0.000 0.933 449 K CB 0.054 32.147 32.500 -0.678 0.000 0.717 449 K HN 0.175 nan 8.250 nan 0.000 0.442 450 S N 1.018 116.765 115.700 0.078 0.000 2.383 450 S HA -0.070 4.401 4.470 0.000 0.000 0.227 450 S C 1.873 176.483 174.600 0.017 0.000 1.026 450 S CA 0.899 59.157 58.200 0.097 0.000 0.981 450 S CB -0.124 63.080 63.200 0.007 0.000 0.818 450 S HN 0.231 nan 8.310 nan 0.000 0.472 451 I N 1.380 121.939 120.570 -0.020 0.000 2.208 451 I HA -0.210 3.960 4.170 0.000 0.000 0.245 451 I C 2.018 178.125 176.117 -0.017 0.000 1.097 451 I CA 1.193 62.474 61.300 -0.032 0.000 1.363 451 I CB -0.380 37.596 38.000 -0.040 0.000 1.051 451 I HN 0.260 nan 8.210 nan 0.000 0.413 452 I N 0.108 120.679 120.570 0.001 0.000 2.163 452 I HA -0.320 3.850 4.170 0.000 0.000 0.243 452 I C 2.540 178.679 176.117 0.037 0.000 1.085 452 I CA 1.345 62.652 61.300 0.011 0.000 1.347 452 I CB -0.321 37.685 38.000 0.009 0.000 1.044 452 I HN 0.270 nan 8.210 nan 0.000 0.408 453 L N 0.720 121.999 121.223 0.093 0.000 2.046 453 L HA -0.180 4.160 4.340 0.000 0.000 0.208 453 L C 2.192 179.111 176.870 0.082 0.000 1.077 453 L CA 1.920 56.823 54.840 0.105 0.000 0.747 453 L CB -0.426 41.668 42.059 0.058 0.000 0.896 453 L HN 0.135 nan 8.230 nan 0.000 0.432 454 L N -0.559 120.688 121.223 0.039 0.000 2.240 454 L HA -0.075 4.266 4.340 0.000 0.000 0.211 454 L C 2.319 179.148 176.870 -0.069 0.000 1.106 454 L CA 1.139 55.997 54.840 0.030 0.000 0.793 454 L CB -0.586 41.469 42.059 -0.007 0.000 0.927 454 L HN 0.499 nan 8.230 nan 0.000 0.446 455 N N -0.676 117.965 118.700 -0.098 0.000 2.402 455 N HA -0.080 4.661 4.740 0.000 0.000 0.174 455 N C 1.728 177.099 175.510 -0.231 0.000 1.027 455 N CA 0.637 53.565 53.050 -0.202 0.000 0.891 455 N CB 0.387 38.789 38.487 -0.142 0.000 1.016 455 N HN 0.115 nan 8.380 nan 0.000 0.439 456 S N -0.478 115.153 115.700 -0.114 0.000 2.402 456 S HA 0.005 4.475 4.470 0.000 0.000 0.229 456 S C 1.617 176.162 174.600 -0.093 0.000 1.021 456 S CA 1.096 59.245 58.200 -0.086 0.000 0.974 456 S CB -0.066 63.109 63.200 -0.040 0.000 0.800 456 S HN 0.542 nan 8.310 nan 0.000 0.484 457 G N 0.005 108.748 108.800 -0.095 0.000 3.126 457 G HA2 0.126 4.086 3.960 0.000 0.000 0.224 457 G HA3 0.126 4.086 3.960 0.000 0.000 0.224 457 G C 1.138 175.994 174.900 -0.075 0.000 1.142 457 G CA -0.037 45.047 45.100 -0.028 0.000 0.759 457 G HN 0.340 nan 8.290 nan 0.000 0.550 458 V N 0.247 119.895 119.914 -0.442 0.000 2.427 458 V HA -0.127 3.993 4.120 0.000 0.000 0.248 458 V C 2.174 177.903 176.094 -0.609 0.000 1.051 458 V CA 1.515 63.297 62.300 -0.862 0.000 1.048 458 V CB -0.395 30.993 31.823 -0.726 0.000 0.666 458 V HN 0.470 nan 8.190 nan 0.000 0.456 459 Y N 0.668 120.865 120.300 -0.171 0.000 2.519 459 Y HA 0.051 4.601 4.550 0.000 0.000 0.287 459 Y C 2.417 178.308 175.900 -0.014 0.000 1.128 459 Y CA 1.027 59.083 58.100 -0.075 0.000 1.282 459 Y CB -0.900 37.543 38.460 -0.029 0.000 1.027 459 Y HN 0.505 nan 8.280 nan 0.000 0.551 460 T N -3.213 111.429 114.554 0.146 0.000 3.145 460 T HA 0.163 4.513 4.350 0.000 0.000 0.255 460 T C 0.466 175.236 174.700 0.116 0.000 1.039 460 T CA -0.262 61.959 62.100 0.202 0.000 0.928 460 T CB -0.753 68.290 68.868 0.292 0.000 1.029 460 T HN -0.210 nan 8.240 nan 0.000 0.554 465 T N -0.114 114.445 114.554 0.009 0.000 2.912 465 T HA 0.641 4.991 4.350 0.000 0.000 0.280 465 T C 1.559 176.259 174.700 -0.000 0.000 0.989 465 T CA -0.814 61.284 62.100 -0.004 0.000 0.995 465 T CB 0.662 69.518 68.868 -0.019 0.000 1.077 465 T HN 0.112 nan 8.240 nan 0.000 0.531 466 L N -0.164 121.055 121.223 -0.007 0.000 2.056 466 L HA -0.000 4.340 4.340 0.000 0.000 0.207 466 L C 2.810 179.675 176.870 -0.008 0.000 1.078 466 L CA 1.330 56.167 54.840 -0.006 0.000 0.749 466 L CB -0.716 41.337 42.059 -0.010 0.000 0.901 466 L HN 0.638 nan 8.230 nan 0.000 0.433 467 K N 0.940 121.328 120.400 -0.021 0.000 2.057 467 K HA -0.155 4.165 4.320 0.000 0.000 0.207 467 K C 2.365 178.949 176.600 -0.026 0.000 1.049 467 K CA 1.842 58.109 56.287 -0.033 0.000 0.931 467 K CB -0.470 31.997 32.500 -0.056 0.000 0.714 467 K HN 0.344 nan 8.250 nan 0.000 0.440 468 S N 0.507 116.195 115.700 -0.020 0.000 2.374 468 S HA -0.191 4.279 4.470 0.000 0.000 0.227 468 S C 2.073 176.725 174.600 0.088 0.000 1.037 468 S CA 1.357 59.576 58.200 0.032 0.000 1.024 468 S CB -0.734 62.501 63.200 0.057 0.000 0.861 468 S HN 0.340 nan 8.310 nan 0.000 0.456 469 L N 1.014 122.270 121.223 0.056 0.000 2.012 469 L HA -0.137 4.203 4.340 0.000 0.000 0.210 469 L C 3.127 180.035 176.870 0.064 0.000 1.073 469 L CA 1.968 56.842 54.840 0.057 0.000 0.748 469 L CB -0.583 41.495 42.059 0.030 0.000 0.891 469 L HN 0.385 nan 8.230 nan 0.000 0.431 470 E N -0.200 120.027 120.200 0.045 0.000 2.077 470 E HA -0.191 4.159 4.350 0.000 0.000 0.193 470 E C 2.063 178.715 176.600 0.087 0.000 0.989 470 E CA 0.961 57.387 56.400 0.044 0.000 0.800 470 E CB -0.126 29.578 29.700 0.006 0.000 0.746 470 E HN 0.493 nan 8.360 nan 0.000 0.452 471 E N 0.879 121.135 120.200 0.092 0.000 2.047 471 E HA -0.137 4.213 4.350 0.000 0.000 0.191 471 E C 2.080 178.842 176.600 0.271 0.000 0.987 471 E CA 0.785 57.283 56.400 0.164 0.000 0.799 471 E CB -0.176 29.578 29.700 0.089 0.000 0.752 471 E HN 0.237 nan 8.360 nan 0.000 0.449 472 K N 0.724 121.281 120.400 0.261 0.000 2.063 472 K HA -0.189 4.131 4.320 0.000 0.000 0.208 472 K C 1.985 178.682 176.600 0.162 0.000 1.048 472 K CA 1.576 57.989 56.287 0.209 0.000 0.928 472 K CB -0.162 32.446 32.500 0.181 0.000 0.713 472 K HN 0.038 nan 8.250 nan 0.000 0.442 473 D N 0.085 120.566 120.400 0.135 0.000 2.097 473 D HA -0.207 4.434 4.640 0.000 0.000 0.195 473 D C 1.938 178.335 176.300 0.162 0.000 0.989 473 D CA 1.363 55.426 54.000 0.106 0.000 0.827 473 D CB 0.025 40.864 40.800 0.065 0.000 0.966 473 D HN 0.242 nan 8.370 nan 0.000 0.456 474 H N 0.042 119.157 119.070 0.076 0.000 2.290 474 H HA -0.073 4.483 4.556 0.001 0.000 0.298 474 H C 2.086 177.463 175.328 0.081 0.000 1.087 474 H CA 1.982 58.069 56.048 0.065 0.000 1.291 474 H CB -0.526 29.261 29.762 0.041 0.000 1.369 474 H HN 0.231 nan 8.280 nan 0.000 0.492 475 I N -0.289 120.259 120.570 -0.037 0.000 2.118 475 I HA -0.385 3.785 4.170 0.000 0.000 0.241 475 I C 2.525 178.607 176.117 -0.058 0.000 1.070 475 I CA 1.986 63.230 61.300 -0.095 0.000 1.327 475 I CB -0.569 37.435 38.000 0.007 0.000 1.034 475 I HN 0.454 nan 8.210 nan 0.000 0.405 476 H N 1.183 120.220 119.070 -0.054 0.000 2.289 476 H HA -0.195 4.361 4.556 0.000 0.000 0.296 476 H C 2.497 177.798 175.328 -0.046 0.000 1.091 476 H CA 2.015 58.045 56.048 -0.030 0.000 1.274 476 H CB 0.033 29.803 29.762 0.012 0.000 1.364 476 H HN 0.120 nan 8.280 nan 0.000 0.490 477 R N -0.218 120.371 120.500 0.149 0.000 2.083 477 R HA -0.123 4.217 4.340 0.000 0.000 0.237 477 R C 2.488 178.752 176.300 -0.059 0.000 1.137 477 R CA 1.522 57.664 56.100 0.069 0.000 0.951 477 R CB -0.464 29.886 30.300 0.082 0.000 0.851 477 R HN 0.256 nan 8.270 nan 0.000 0.434 478 V N 1.838 121.661 119.914 -0.150 0.000 2.295 478 V HA -0.249 3.871 4.120 0.000 0.000 0.246 478 V C 2.473 178.492 176.094 -0.126 0.000 1.049 478 V CA 1.713 63.917 62.300 -0.159 0.000 1.024 478 V CB -0.554 31.120 31.823 -0.248 0.000 0.648 478 V HN 0.267 nan 8.190 nan 0.000 0.447 479 L N -0.085 121.051 121.223 -0.145 0.000 2.013 479 L HA -0.268 4.072 4.340 0.000 0.000 0.212 479 L C 2.467 179.248 176.870 -0.148 0.000 1.073 479 L CA 1.928 56.681 54.840 -0.145 0.000 0.753 479 L CB -0.844 41.111 42.059 -0.174 0.000 0.890 479 L HN 0.351 nan 8.230 nan 0.000 0.432 480 D N -0.206 120.080 120.400 -0.191 0.000 2.123 480 D HA -0.216 4.424 4.640 0.000 0.000 0.196 480 D C 2.140 178.396 176.300 -0.072 0.000 0.992 480 D CA 1.229 55.145 54.000 -0.139 0.000 0.833 480 D CB -0.043 40.688 40.800 -0.114 0.000 0.954 480 D HN 0.127 nan 8.370 nan 0.000 0.455 481 K N 0.400 120.762 120.400 -0.063 0.000 2.032 481 K HA -0.066 4.254 4.320 0.000 0.000 0.209 481 K C 2.130 178.702 176.600 -0.045 0.000 1.048 481 K CA 0.766 57.026 56.287 -0.046 0.000 0.927 481 K CB -0.259 32.214 32.500 -0.045 0.000 0.712 481 K HN 0.116 nan 8.250 nan 0.000 0.441 482 I N 0.082 120.619 120.570 -0.056 0.000 2.226 482 I HA -0.284 3.886 4.170 0.000 0.000 0.245 482 I C 1.973 178.069 176.117 -0.035 0.000 1.100 482 I CA 1.421 62.693 61.300 -0.047 0.000 1.374 482 I CB -0.488 37.477 38.000 -0.057 0.000 1.057 482 I HN 0.206 nan 8.210 nan 0.000 0.413 483 T N 0.309 114.838 114.554 -0.042 0.000 2.684 483 T HA -0.201 4.150 4.350 0.000 0.000 0.267 483 T C 1.514 176.212 174.700 -0.004 0.000 1.036 483 T CA 1.750 63.835 62.100 -0.026 0.000 1.148 483 T CB -0.379 68.467 68.868 -0.036 0.000 0.863 483 T HN 0.335 nan 8.240 nan 0.000 0.436 484 D N 0.968 121.365 120.400 -0.006 0.000 2.133 484 D HA -0.089 4.552 4.640 0.000 0.000 0.195 484 D C 2.334 178.657 176.300 0.038 0.000 0.997 484 D CA 1.400 55.408 54.000 0.012 0.000 0.840 484 D CB -0.725 40.072 40.800 -0.005 0.000 0.947 484 D HN 0.367 nan 8.370 nan 0.000 0.452 485 T N 1.416 115.982 114.554 0.020 0.000 2.674 485 T HA -0.096 4.254 4.350 0.000 0.000 0.265 485 T C 2.322 177.065 174.700 0.072 0.000 1.039 485 T CA 0.581 62.709 62.100 0.046 0.000 1.150 485 T CB -0.481 68.392 68.868 0.008 0.000 0.864 485 T HN 0.102 nan 8.240 nan 0.000 0.427 486 L N 0.550 121.790 121.223 0.029 0.000 2.021 486 L HA -0.144 4.196 4.340 0.000 0.000 0.215 486 L C 2.582 179.470 176.870 0.031 0.000 1.074 486 L CA 1.182 56.033 54.840 0.019 0.000 0.760 486 L CB -0.630 41.430 42.059 0.001 0.000 0.889 486 L HN 0.256 nan 8.230 nan 0.000 0.433 487 I N -0.927 119.670 120.570 0.044 0.000 2.226 487 I HA -0.336 3.834 4.170 0.000 0.000 0.245 487 I C 2.561 178.712 176.117 0.057 0.000 1.100 487 I CA 1.630 62.957 61.300 0.045 0.000 1.374 487 I CB -1.371 36.660 38.000 0.051 0.000 1.057 487 I HN 0.493 nan 8.210 nan 0.000 0.413 488 H N 1.719 120.787 119.070 -0.004 0.000 2.319 488 H HA -0.178 4.379 4.556 0.000 0.000 0.299 488 H C 2.388 177.713 175.328 -0.005 0.000 1.092 488 H CA 1.711 57.757 56.048 -0.004 0.000 1.302 488 H CB -0.109 29.650 29.762 -0.005 0.000 1.373 488 H HN 0.234 nan 8.280 nan 0.000 0.497 489 L N 0.115 121.283 121.223 -0.091 0.000 2.043 489 L HA -0.261 4.079 4.340 0.000 0.000 0.212 489 L C 3.020 179.819 176.870 -0.117 0.000 1.075 489 L CA 1.591 56.358 54.840 -0.122 0.000 0.752 489 L CB -0.346 41.701 42.059 -0.021 0.000 0.891 489 L HN 0.356 nan 8.230 nan 0.000 0.432 490 M N -1.346 118.211 119.600 -0.073 0.000 2.236 490 M HA -0.092 4.388 4.480 0.000 0.000 0.266 490 M C 2.480 178.739 176.300 -0.069 0.000 1.070 490 M CA 1.446 56.713 55.300 -0.055 0.000 1.137 490 M CB -0.348 32.236 32.600 -0.028 0.000 1.378 490 M HN 0.291 nan 8.290 nan 0.000 0.426 491 A N 0.470 123.240 122.820 -0.083 0.000 1.873 491 A HA -0.157 4.164 4.320 0.000 0.000 0.215 491 A C 2.263 179.777 177.584 -0.116 0.000 1.186 491 A CA 1.868 53.856 52.037 -0.082 0.000 0.616 491 A CB -0.682 18.285 19.000 -0.055 0.000 0.823 491 A HN 0.292 nan 8.150 nan 0.000 0.442 492 K N -0.693 119.582 120.400 -0.208 0.000 2.034 492 K HA -0.152 4.168 4.320 0.000 0.000 0.214 492 K C 2.348 178.886 176.600 -0.103 0.000 1.051 492 K CA 1.418 57.593 56.287 -0.185 0.000 0.931 492 K CB -1.336 31.000 32.500 -0.273 0.000 0.715 492 K HN 0.814 nan 8.250 nan 0.000 0.446 493 A N -0.663 122.102 122.820 -0.092 0.000 2.234 493 A HA 0.145 4.465 4.320 0.000 0.000 0.216 493 A C 1.740 179.297 177.584 -0.045 0.000 1.167 493 A CA 1.554 53.557 52.037 -0.056 0.000 0.698 493 A CB -1.060 17.913 19.000 -0.046 0.000 0.779 493 A HN 1.088 nan 8.150 nan 0.000 0.475 494 G N -1.669 107.100 108.800 -0.050 0.000 2.147 494 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 494 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 494 G C 0.049 174.928 174.900 -0.035 0.000 1.005 494 G CA 0.211 45.288 45.100 -0.038 0.000 0.713 494 G HN 0.482 nan 8.290 nan 0.000 0.515 495 L N 1.284 122.483 121.223 -0.040 0.000 2.452 495 L HA 0.378 4.718 4.340 0.000 0.000 0.267 495 L C 1.691 178.535 176.870 -0.044 0.000 1.188 495 L CA 0.262 55.077 54.840 -0.041 0.000 0.821 495 L CB 0.120 42.152 42.059 -0.045 0.000 1.102 495 L HN 0.442 nan 8.230 nan 0.000 0.470 496 T N -1.268 113.256 114.554 -0.050 0.000 2.813 496 T HA 0.210 4.560 4.350 0.000 0.000 0.297 496 T C 1.443 176.101 174.700 -0.070 0.000 1.036 496 T CA -0.696 61.373 62.100 -0.052 0.000 1.044 496 T CB 0.969 69.804 68.868 -0.055 0.000 0.993 496 T HN 0.467 nan 8.240 nan 0.000 0.535 497 L N 0.376 121.568 121.223 -0.051 0.000 2.013 497 L HA -0.209 4.131 4.340 0.000 0.000 0.212 497 L C 3.251 180.022 176.870 -0.165 0.000 1.073 497 L CA 2.002 56.816 54.840 -0.043 0.000 0.753 497 L CB -0.660 41.408 42.059 0.016 0.000 0.890 497 L HN 0.867 nan 8.230 nan 0.000 0.432 498 Q N -0.153 119.499 119.800 -0.247 0.000 2.061 498 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 498 Q C 2.238 177.836 176.000 -0.671 0.000 0.984 498 Q CA 1.906 57.331 55.803 -0.630 0.000 0.846 498 Q CB -0.060 28.525 28.738 -0.254 0.000 0.902 498 Q HN 0.540 nan 8.270 nan 0.000 0.421 499 Q N -0.177 119.446 119.800 -0.295 0.000 2.135 499 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 499 Q C 2.170 178.082 176.000 -0.146 0.000 0.981 499 Q CA 1.808 57.505 55.803 -0.178 0.000 0.856 499 Q CB 0.004 28.683 28.738 -0.099 0.000 0.902 499 Q HN 0.494 nan 8.270 nan 0.000 0.425 500 Q N -0.586 119.133 119.800 -0.136 0.000 2.050 500 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 500 Q C 2.143 178.143 176.000 0.000 0.000 0.980 500 Q CA 1.742 57.513 55.803 -0.053 0.000 0.840 500 Q CB -0.263 28.461 28.738 -0.023 0.000 0.898 500 Q HN 0.713 nan 8.270 nan 0.000 0.424 501 H N -0.488 118.587 119.070 0.009 0.000 2.389 501 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 501 H C 1.716 177.052 175.328 0.014 0.000 1.081 501 H CA 0.936 56.991 56.048 0.011 0.000 1.345 501 H CB -0.050 29.718 29.762 0.011 0.000 1.393 501 H HN 0.283 nan 8.280 nan 0.000 0.520 502 Q N 0.747 120.610 119.800 0.104 0.000 2.050 502 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 502 Q C 2.645 178.683 176.000 0.064 0.000 0.980 502 Q CA 1.561 57.425 55.803 0.103 0.000 0.840 502 Q CB -0.059 28.682 28.738 0.006 0.000 0.898 502 Q HN 0.450 nan 8.270 nan 0.000 0.424 503 R N 0.460 120.977 120.500 0.028 0.000 2.075 503 R HA -0.148 4.192 4.340 0.000 0.000 0.232 503 R C 2.293 178.620 176.300 0.046 0.000 1.126 503 R CA 0.822 56.941 56.100 0.032 0.000 0.963 503 R CB -0.254 30.053 30.300 0.011 0.000 0.858 503 R HN 0.207 nan 8.270 nan 0.000 0.435 504 L N 0.975 122.227 121.223 0.048 0.000 1.990 504 L HA -0.181 4.159 4.340 0.000 0.000 0.213 504 L C 2.283 179.189 176.870 0.059 0.000 1.072 504 L CA 2.386 57.256 54.840 0.050 0.000 0.755 504 L CB -0.792 41.301 42.059 0.057 0.000 0.889 504 L HN 0.273 nan 8.230 nan 0.000 0.432 505 A N -1.357 121.508 122.820 0.074 0.000 1.877 505 A HA -0.224 4.096 4.320 0.000 0.000 0.216 505 A C 2.146 179.774 177.584 0.074 0.000 1.186 505 A CA 1.669 53.748 52.037 0.070 0.000 0.620 505 A CB -0.609 18.437 19.000 0.077 0.000 0.822 505 A HN 0.639 nan 8.150 nan 0.000 0.443 506 Q N -0.272 119.575 119.800 0.079 0.000 2.124 506 Q HA -0.087 4.254 4.340 0.000 0.000 0.202 506 Q C 2.178 178.247 176.000 0.114 0.000 0.977 506 Q CA 1.144 57.002 55.803 0.091 0.000 0.850 506 Q CB -0.441 28.347 28.738 0.083 0.000 0.901 506 Q HN 0.733 nan 8.270 nan 0.000 0.429 507 L N 0.046 121.330 121.223 0.101 0.000 2.027 507 L HA -0.149 4.191 4.340 0.000 0.000 0.206 507 L C 2.419 179.358 176.870 0.116 0.000 1.074 507 L CA 0.798 55.708 54.840 0.117 0.000 0.745 507 L CB -0.526 41.572 42.059 0.064 0.000 0.898 507 L HN 0.187 nan 8.230 nan 0.000 0.433 508 L N -0.420 120.851 121.223 0.080 0.000 2.083 508 L HA -0.226 4.115 4.340 0.000 0.000 0.209 508 L C 2.501 179.415 176.870 0.074 0.000 1.083 508 L CA 1.117 55.996 54.840 0.065 0.000 0.752 508 L CB -0.532 41.553 42.059 0.043 0.000 0.899 508 L HN 0.293 nan 8.230 nan 0.000 0.433 509 L N -0.395 120.879 121.223 0.086 0.000 2.141 509 L HA -0.197 4.144 4.340 0.000 0.000 0.209 509 L C 2.472 179.438 176.870 0.160 0.000 1.094 509 L CA 1.083 55.975 54.840 0.087 0.000 0.763 509 L CB -0.380 41.738 42.059 0.099 0.000 0.908 509 L HN 0.223 nan 8.230 nan 0.000 0.437 510 I N -0.145 120.553 120.570 0.213 0.000 2.286 510 I HA -0.308 3.862 4.170 0.000 0.000 0.248 510 I C 2.359 178.599 176.117 0.206 0.000 1.115 510 I CA 1.193 62.657 61.300 0.273 0.000 1.392 510 I CB -0.217 37.956 38.000 0.289 0.000 1.065 510 I HN 0.232 nan 8.210 nan 0.000 0.418 511 L N -0.329 120.979 121.223 0.143 0.000 2.129 511 L HA -0.240 4.101 4.340 0.000 0.000 0.212 511 L C 2.581 179.479 176.870 0.046 0.000 1.087 511 L CA 1.129 56.023 54.840 0.090 0.000 0.757 511 L CB -0.722 41.372 42.059 0.058 0.000 0.896 511 L HN 0.214 nan 8.230 nan 0.000 0.434 512 S N -1.587 114.110 115.700 -0.005 0.000 2.383 512 S HA -0.125 4.345 4.470 0.000 0.000 0.227 512 S C 1.848 176.380 174.600 -0.114 0.000 1.026 512 S CA 0.641 58.784 58.200 -0.095 0.000 0.981 512 S CB -0.263 62.811 63.200 -0.209 0.000 0.818 512 S HN 0.477 nan 8.310 nan 0.000 0.472 513 H N 0.645 119.740 119.070 0.041 0.000 2.423 513 H HA 0.071 4.626 4.556 -0.001 0.000 0.297 513 H C 2.063 177.423 175.328 0.054 0.000 1.075 513 H CA 1.037 57.117 56.048 0.053 0.000 1.342 513 H CB -0.289 29.481 29.762 0.013 0.000 1.395 513 H HN 0.380 nan 8.280 nan 0.000 0.530 514 I N 0.537 121.186 120.570 0.130 0.000 2.252 514 I HA -0.230 3.940 4.170 0.000 0.000 0.245 514 I C 2.827 178.956 176.117 0.021 0.000 1.102 514 I CA 0.855 62.187 61.300 0.053 0.000 1.385 514 I CB -0.068 37.964 38.000 0.053 0.000 1.064 514 I HN 0.032 nan 8.210 nan 0.000 0.414 515 R N 0.571 121.087 120.500 0.027 0.000 2.083 515 R HA -0.272 4.068 4.340 0.000 0.000 0.237 515 R C 2.379 178.695 176.300 0.027 0.000 1.137 515 R CA 1.997 58.102 56.100 0.009 0.000 0.951 515 R CB -0.818 29.491 30.300 0.015 0.000 0.851 515 R HN 0.403 nan 8.270 nan 0.000 0.434 516 H N -0.218 118.836 119.070 -0.027 0.000 2.290 516 H HA -0.078 4.479 4.556 0.002 0.000 0.298 516 H C 1.878 177.199 175.328 -0.012 0.000 1.087 516 H CA 2.671 58.709 56.048 -0.015 0.000 1.291 516 H CB -0.223 29.540 29.762 0.002 0.000 1.369 516 H HN 0.202 nan 8.280 nan 0.000 0.492 517 M N -0.865 118.679 119.600 -0.093 0.000 2.108 517 M HA -0.214 4.266 4.480 0.000 0.000 0.261 517 M C 2.665 178.878 176.300 -0.146 0.000 1.066 517 M CA 1.847 57.061 55.300 -0.143 0.000 1.107 517 M CB -0.390 32.171 32.600 -0.064 0.000 1.356 517 M HN 0.336 nan 8.290 nan 0.000 0.406 518 S N 0.769 116.392 115.700 -0.128 0.000 2.359 518 S HA -0.168 4.302 4.470 0.000 0.000 0.224 518 S C 1.666 176.176 174.600 -0.151 0.000 1.035 518 S CA 1.690 59.791 58.200 -0.165 0.000 1.018 518 S CB -0.345 62.742 63.200 -0.188 0.000 0.876 518 S HN 0.449 nan 8.310 nan 0.000 0.448 519 N N 1.448 120.072 118.700 -0.127 0.000 2.104 519 N HA -0.071 4.670 4.740 0.000 0.000 0.190 519 N C 1.696 177.144 175.510 -0.103 0.000 1.024 519 N CA 1.156 54.146 53.050 -0.099 0.000 0.853 519 N CB -0.342 38.108 38.487 -0.063 0.000 1.008 519 N HN 0.435 nan 8.380 nan 0.000 0.424 520 K N 0.571 120.867 120.400 -0.174 0.000 2.057 520 K HA 0.013 4.333 4.320 0.000 0.000 0.206 520 K C 2.135 178.718 176.600 -0.028 0.000 1.050 520 K CA 0.874 57.082 56.287 -0.131 0.000 0.935 520 K CB -0.968 31.393 32.500 -0.231 0.000 0.715 520 K HN 0.228 nan 8.250 nan 0.000 0.439 521 G N 2.258 111.035 108.800 -0.038 0.000 2.491 521 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 521 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 521 G C 1.577 176.522 174.900 0.075 0.000 1.180 521 G CA 1.169 46.292 45.100 0.039 0.000 0.774 521 G HN 0.128 nan 8.290 nan 0.000 0.562 522 M N 0.555 120.159 119.600 0.007 0.000 2.108 522 M HA -0.074 4.406 4.480 0.000 0.000 0.261 522 M C 2.392 178.758 176.300 0.111 0.000 1.066 522 M CA 1.399 56.732 55.300 0.054 0.000 1.107 522 M CB -1.189 31.416 32.600 0.007 0.000 1.356 522 M HN 0.420 nan 8.290 nan 0.000 0.406 523 E N -0.890 119.361 120.200 0.085 0.000 2.051 523 E HA -0.223 4.128 4.350 0.000 0.000 0.192 523 E C 2.078 178.796 176.600 0.198 0.000 0.991 523 E CA 1.079 57.550 56.400 0.118 0.000 0.799 523 E CB -0.448 29.298 29.700 0.077 0.000 0.748 523 E HN 0.615 nan 8.360 nan 0.000 0.449 524 H N 1.078 120.193 119.070 0.075 0.000 2.319 524 H HA -0.116 4.440 4.556 0.001 0.000 0.299 524 H C 2.218 177.604 175.328 0.098 0.000 1.092 524 H CA 1.313 57.407 56.048 0.076 0.000 1.302 524 H CB 0.008 29.800 29.762 0.052 0.000 1.373 524 H HN 0.109 nan 8.280 nan 0.000 0.497 525 L N -0.238 120.980 121.223 -0.008 0.000 2.046 525 L HA -0.222 4.118 4.340 0.000 0.000 0.208 525 L C 2.589 179.484 176.870 0.042 0.000 1.077 525 L CA 1.384 56.204 54.840 -0.034 0.000 0.747 525 L CB -0.631 41.490 42.059 0.103 0.000 0.896 525 L HN 0.322 nan 8.230 nan 0.000 0.432 526 Y N 0.722 121.027 120.300 0.008 0.000 2.421 526 Y HA -0.175 4.375 4.550 0.000 0.000 0.292 526 Y C 2.499 178.402 175.900 0.005 0.000 1.136 526 Y CA 1.006 59.119 58.100 0.022 0.000 1.255 526 Y CB -0.019 38.467 38.460 0.044 0.000 0.991 526 Y HN 0.191 nan 8.280 nan 0.000 0.552 527 S N 0.782 116.527 115.700 0.075 0.000 2.840 527 S HA 0.244 4.715 4.470 0.000 0.000 0.235 527 S C 0.045 174.599 174.600 -0.076 0.000 0.968 527 S CA -0.006 58.198 58.200 0.007 0.000 1.026 527 S CB -1.311 61.947 63.200 0.097 0.000 0.788 527 S HN 0.495 nan 8.310 nan 0.000 0.487 536 L N 1.173 122.445 121.223 0.080 0.000 2.127 536 L HA -0.127 4.213 4.340 0.000 0.000 0.211 536 L C 1.898 178.805 176.870 0.062 0.000 1.089 536 L CA 1.923 56.775 54.840 0.019 0.000 0.757 536 L CB -0.843 41.200 42.059 -0.027 0.000 0.899 536 L HN 0.624 nan 8.230 nan 0.000 0.434 537 Y N 0.995 121.315 120.300 0.034 0.000 2.053 537 Y HA -0.362 4.188 4.550 0.000 0.000 0.277 537 Y C 2.211 178.138 175.900 0.045 0.000 1.159 537 Y CA 2.365 60.500 58.100 0.059 0.000 1.125 537 Y CB -0.608 37.903 38.460 0.084 0.000 0.969 537 Y HN 0.384 nan 8.280 nan 0.000 0.492 538 D N -0.088 120.498 120.400 0.311 0.000 2.133 538 D HA -0.227 4.414 4.640 0.000 0.000 0.195 538 D C 2.031 178.363 176.300 0.054 0.000 0.997 538 D CA 1.589 55.702 54.000 0.190 0.000 0.840 538 D CB -0.587 40.297 40.800 0.141 0.000 0.947 538 D HN 0.353 nan 8.370 nan 0.000 0.452 539 L N 0.133 121.365 121.223 0.016 0.000 2.056 539 L HA -0.030 4.310 4.340 0.000 0.000 0.207 539 L C 1.905 178.737 176.870 -0.064 0.000 1.078 539 L CA 1.397 56.218 54.840 -0.032 0.000 0.749 539 L CB -0.520 41.505 42.059 -0.055 0.000 0.901 539 L HN 0.072 nan 8.230 nan 0.000 0.433 540 L N -1.427 119.739 121.223 -0.096 0.000 2.046 540 L HA -0.205 4.135 4.340 0.000 0.000 0.208 540 L C 2.434 179.234 176.870 -0.116 0.000 1.077 540 L CA 0.792 55.566 54.840 -0.109 0.000 0.747 540 L CB -0.746 41.236 42.059 -0.128 0.000 0.896 540 L HN 0.318 nan 8.230 nan 0.000 0.432 541 L N 0.043 121.170 121.223 -0.161 0.000 2.012 541 L HA -0.223 4.117 4.340 0.000 0.000 0.210 541 L C 2.442 179.272 176.870 -0.068 0.000 1.073 541 L CA 1.810 56.566 54.840 -0.140 0.000 0.748 541 L CB -0.594 41.406 42.059 -0.099 0.000 0.891 541 L HN 0.235 nan 8.230 nan 0.000 0.431 542 E N -0.995 119.182 120.200 -0.038 0.000 2.058 542 E HA -0.285 4.065 4.350 0.000 0.000 0.194 542 E C 2.202 178.783 176.600 -0.032 0.000 0.997 542 E CA 1.891 58.276 56.400 -0.025 0.000 0.801 542 E CB -0.263 29.427 29.700 -0.015 0.000 0.746 542 E HN 0.531 nan 8.360 nan 0.000 0.450 543 M N 0.138 119.715 119.600 -0.039 0.000 2.229 543 M HA -0.129 4.352 4.480 0.000 0.000 0.264 543 M C 2.187 178.471 176.300 -0.026 0.000 1.063 543 M CA 1.077 56.356 55.300 -0.034 0.000 1.114 543 M CB 0.003 32.581 32.600 -0.038 0.000 1.387 543 M HN 0.126 nan 8.290 nan 0.000 0.420 544 L N -0.089 121.115 121.223 -0.032 0.000 2.162 544 L HA -0.013 4.327 4.340 0.000 0.000 0.205 544 L C 1.538 178.388 176.870 -0.033 0.000 1.086 544 L CA 0.438 55.267 54.840 -0.018 0.000 0.778 544 L CB -1.052 40.994 42.059 -0.021 0.000 0.928 544 L HN 0.305 nan 8.230 nan 0.000 0.446 545 D N 0.000 120.370 120.400 -0.050 0.000 6.856 545 D HA 0.000 4.640 4.640 0.000 0.000 0.175 545 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 545 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 545 D HN 0.000 nan 8.370 nan 0.000 0.683