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 3ocm_1_A DATA FIRST_RESID 314 DATA SEQUENCE AFGVEERNXV SGVLTLAERS IRSIXTPRTD VSWVNIDDDA ATIRQQLTAA DATA SEQUENCE PHSFFPVCRG SLDEVVGIGR AKDLVADLIT EGRVRRNRLR DPIIVHESIG DATA SEQUENCE ILRLXDTLKR SRGQLVLVAD EFGAIEGLVT PIDVFEAIAG EFPDEDELP 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 314 A HA 0.000 nan 4.320 nan 0.000 0.244 314 A C 0.000 177.150 177.584 -0.723 0.000 1.274 314 A CA 0.000 51.690 52.037 -0.578 0.000 0.836 314 A CB 0.000 18.466 19.000 -0.891 0.000 0.831 315 F N 0.035 119.990 119.950 0.008 0.000 2.538 315 F HA 0.756 5.283 4.527 0.000 0.000 0.325 315 F C 0.906 176.710 175.800 0.008 0.000 1.066 315 F CA -0.300 57.706 58.000 0.010 0.000 0.946 315 F CB 1.819 40.825 39.000 0.011 0.000 1.199 315 F HN 0.295 nan 8.300 nan 0.000 0.473 316 G N 0.086 109.004 108.800 0.198 0.000 3.251 316 G HA2 0.402 4.362 3.960 0.000 0.000 0.248 316 G HA3 0.402 4.362 3.960 0.000 0.000 0.248 316 G C 0.084 175.035 174.900 0.085 0.000 1.320 316 G CA -0.290 44.873 45.100 0.105 0.000 0.982 316 G HN 0.588 nan 8.290 nan 0.000 0.575 317 V N 0.055 120.000 119.914 0.051 0.000 2.343 317 V HA -0.107 4.013 4.120 0.000 0.000 0.247 317 V C 2.679 178.791 176.094 0.030 0.000 1.051 317 V CA 3.135 65.454 62.300 0.033 0.000 1.036 317 V CB -0.605 31.228 31.823 0.018 0.000 0.654 317 V HN 0.763 nan 8.190 nan 0.000 0.451 318 E N 0.182 120.403 120.200 0.035 0.000 2.058 318 E HA -0.254 4.096 4.350 0.000 0.000 0.194 318 E C 2.092 178.715 176.600 0.038 0.000 0.997 318 E CA 1.892 58.310 56.400 0.030 0.000 0.801 318 E CB -0.300 29.422 29.700 0.037 0.000 0.746 318 E HN 0.706 nan 8.360 nan 0.000 0.450 319 E N 0.450 120.688 120.200 0.064 0.000 2.077 319 E HA -0.111 4.239 4.350 0.000 0.000 0.193 319 E C 2.072 178.673 176.600 0.000 0.000 0.989 319 E CA 0.954 57.380 56.400 0.043 0.000 0.800 319 E CB -0.013 29.738 29.700 0.084 0.000 0.746 319 E HN 0.109 nan 8.360 nan 0.000 0.452 320 R N 0.743 121.252 120.500 0.015 0.000 2.091 320 R HA -0.057 4.283 4.340 0.000 0.000 0.238 320 R C 0.711 177.007 176.300 -0.007 0.000 1.136 320 R CA 0.670 56.768 56.100 -0.003 0.000 0.959 320 R CB -0.307 30.001 30.300 0.014 0.000 0.856 320 R HN 0.169 nan 8.270 nan 0.000 0.437 324 S N 1.283 116.973 115.700 -0.016 0.000 2.370 324 S HA -0.118 4.352 4.470 0.000 0.000 0.226 324 S C 1.974 176.571 174.600 -0.006 0.000 1.033 324 S CA 2.063 60.257 58.200 -0.011 0.000 1.011 324 S CB -0.476 62.719 63.200 -0.009 0.000 0.852 324 S HN 0.787 nan 8.310 nan 0.000 0.457 325 G N 1.392 110.191 108.800 -0.002 0.000 2.446 325 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 325 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 325 G C 1.473 176.380 174.900 0.011 0.000 1.168 325 G CA 1.089 46.192 45.100 0.004 0.000 0.771 325 G HN 0.421 nan 8.290 nan 0.000 0.551 326 V N 1.103 121.025 119.914 0.013 0.000 2.332 326 V HA -0.109 4.011 4.120 0.000 0.000 0.248 326 V C 2.727 178.824 176.094 0.004 0.000 1.055 326 V CA 1.377 63.685 62.300 0.014 0.000 1.038 326 V CB -0.383 31.446 31.823 0.010 0.000 0.651 326 V HN 0.345 nan 8.190 nan 0.000 0.450 327 L N 0.655 121.877 121.223 -0.003 0.000 2.622 327 L HA -0.031 4.309 4.340 0.000 0.000 0.233 327 L C 1.975 178.843 176.870 -0.003 0.000 1.156 327 L CA 1.389 56.225 54.840 -0.005 0.000 0.866 327 L CB -0.698 41.355 42.059 -0.010 0.000 0.980 327 L HN 0.594 nan 8.230 nan 0.000 0.448 328 T N -5.632 108.922 114.554 0.000 0.000 3.040 328 T HA 0.187 4.537 4.350 0.000 0.000 0.266 328 T C 1.577 176.279 174.700 0.004 0.000 1.005 328 T CA -0.273 61.828 62.100 0.001 0.000 0.906 328 T CB 0.153 69.021 68.868 0.000 0.000 1.082 328 T HN 0.091 nan 8.240 nan 0.000 0.531 329 L N 1.179 122.405 121.223 0.006 0.000 2.012 329 L HA -0.020 4.320 4.340 0.000 0.000 0.210 329 L C 3.155 180.028 176.870 0.006 0.000 1.073 329 L CA 1.743 56.589 54.840 0.009 0.000 0.748 329 L CB -0.659 41.408 42.059 0.013 0.000 0.891 329 L HN 0.456 nan 8.230 nan 0.000 0.431 330 A N -0.767 122.055 122.820 0.003 0.000 2.178 330 A HA -0.175 4.145 4.320 0.000 0.000 0.218 330 A C 2.001 179.586 177.584 0.002 0.000 1.157 330 A CA 1.387 53.425 52.037 0.002 0.000 0.689 330 A CB -0.329 18.671 19.000 0.000 0.000 0.787 330 A HN 0.520 nan 8.150 nan 0.000 0.465 331 E N -0.721 119.481 120.200 0.002 0.000 2.364 331 E HA 0.051 4.401 4.350 0.000 0.000 0.196 331 E C 0.436 177.037 176.600 0.003 0.000 0.990 331 E CA -0.216 56.186 56.400 0.002 0.000 0.886 331 E CB 0.246 29.947 29.700 0.001 0.000 0.866 331 E HN 0.499 nan 8.360 nan 0.000 0.493 332 R N 1.387 121.889 120.500 0.003 0.000 2.531 332 R HA 0.224 4.564 4.340 0.000 0.000 0.273 332 R C 0.218 176.520 176.300 0.003 0.000 1.070 332 R CA -0.194 55.908 56.100 0.003 0.000 1.112 332 R CB 1.158 31.461 30.300 0.004 0.000 1.049 332 R HN -0.003 nan 8.270 nan 0.000 0.508 333 S N 0.936 116.637 115.700 0.001 0.000 2.646 333 S HA 0.228 4.698 4.470 0.000 0.000 0.276 333 S C 1.428 176.025 174.600 -0.005 0.000 1.222 333 S CA -0.838 57.361 58.200 -0.001 0.000 1.014 333 S CB 0.861 64.060 63.200 -0.002 0.000 0.991 333 S HN 0.590 nan 8.310 nan 0.000 0.533 334 I N 0.815 121.380 120.570 -0.009 0.000 2.264 334 I HA -0.189 3.981 4.170 0.000 0.000 0.248 334 I C 2.924 179.029 176.117 -0.021 0.000 1.111 334 I CA 1.478 62.768 61.300 -0.016 0.000 1.382 334 I CB -0.360 37.626 38.000 -0.024 0.000 1.060 334 I HN 0.802 nan 8.210 nan 0.000 0.418 335 R N 1.173 121.659 120.500 -0.024 0.000 2.117 335 R HA -0.218 4.122 4.340 0.000 0.000 0.243 335 R C 2.416 178.708 176.300 -0.014 0.000 1.143 335 R CA 2.072 58.158 56.100 -0.024 0.000 0.968 335 R CB -0.256 30.029 30.300 -0.024 0.000 0.863 335 R HN 0.455 nan 8.270 nan 0.000 0.444 336 S N 0.181 115.876 115.700 -0.008 0.000 2.515 336 S HA -0.028 4.442 4.470 0.000 0.000 0.231 336 S C 1.107 175.707 174.600 -0.000 0.000 0.987 336 S CA 0.473 58.671 58.200 -0.003 0.000 0.936 336 S CB -0.644 62.555 63.200 -0.001 0.000 0.766 336 S HN 0.476 nan 8.310 nan 0.000 0.528 340 P HA 0.271 nan 4.420 nan 0.000 0.274 340 P C 0.893 178.193 177.300 -0.000 0.000 1.237 340 P CA -0.562 62.534 63.100 -0.007 0.000 0.793 340 P CB 1.148 32.849 31.700 0.002 0.000 0.977 341 R N 0.589 121.084 120.500 -0.007 0.000 2.134 341 R HA -0.209 4.131 4.340 0.000 0.000 0.248 341 R C 2.027 178.347 176.300 0.033 0.000 1.143 341 R CA 2.649 58.746 56.100 -0.004 0.000 0.957 341 R CB -1.112 29.176 30.300 -0.020 0.000 0.867 341 R HN 0.497 nan 8.270 nan 0.000 0.441 342 T N -0.176 114.400 114.554 0.037 0.000 2.929 342 T HA -0.098 4.252 4.350 0.000 0.000 0.271 342 T C 0.621 175.371 174.700 0.084 0.000 1.085 342 T CA 1.564 63.702 62.100 0.062 0.000 1.125 342 T CB -0.135 68.761 68.868 0.047 0.000 0.874 342 T HN 0.334 nan 8.240 nan 0.000 0.494 343 D N 0.647 121.089 120.400 0.069 0.000 2.363 343 D HA 0.197 4.837 4.640 0.000 0.000 0.214 343 D C 0.040 176.392 176.300 0.086 0.000 1.093 343 D CA -0.015 54.033 54.000 0.080 0.000 0.837 343 D CB 0.478 41.313 40.800 0.059 0.000 0.948 343 D HN 0.247 nan 8.370 nan 0.000 0.507 344 V N 1.480 121.456 119.914 0.103 0.000 2.572 344 V HA 0.031 4.151 4.120 0.000 0.000 0.291 344 V C 0.705 176.951 176.094 0.253 0.000 1.039 344 V CA 0.141 62.511 62.300 0.116 0.000 1.055 344 V CB 1.241 33.126 31.823 0.103 0.000 0.969 344 V HN -0.014 nan 8.190 nan 0.000 0.482 345 S N 6.663 122.476 115.700 0.187 0.000 2.430 345 S HA 0.529 4.999 4.470 0.000 0.000 0.289 345 S C -0.552 174.319 174.600 0.452 0.000 1.143 345 S CA -0.577 57.802 58.200 0.298 0.000 1.067 345 S CB 0.299 63.710 63.200 0.352 0.000 0.964 345 S HN 0.794 nan 8.310 nan 0.000 0.485 346 W N 1.465 122.915 121.300 0.250 0.000 3.033 346 W HA 0.705 5.365 4.660 0.000 0.000 0.336 346 W C -1.922 174.699 176.519 0.170 0.000 1.173 346 W CA -1.195 56.289 57.345 0.231 0.000 1.185 346 W CB 0.245 29.779 29.460 0.124 0.000 1.425 346 W HN 0.157 nan 8.180 nan 0.000 0.536 347 V N 3.367 123.422 119.914 0.235 0.000 2.394 347 V HA 0.115 4.236 4.120 0.000 0.000 0.282 347 V C 0.024 176.169 176.094 0.085 0.000 1.031 347 V CA -0.512 61.771 62.300 -0.029 0.000 0.881 347 V CB 1.206 33.013 31.823 -0.026 0.000 0.982 347 V HN 0.507 nan 8.190 nan 0.000 0.451 348 N N 4.194 122.809 118.700 -0.142 0.000 2.420 348 N HA 0.210 4.950 4.740 0.000 0.000 0.249 348 N C 0.751 176.286 175.510 0.043 0.000 1.033 348 N CA -0.115 52.967 53.050 0.053 0.000 0.944 348 N CB 1.070 39.504 38.487 -0.088 0.000 1.113 348 N HN 0.749 nan 8.380 nan 0.000 0.502 349 I N 2.205 122.834 120.570 0.098 0.000 2.700 349 I HA -0.185 3.985 4.170 0.000 0.000 0.261 349 I C 0.409 176.544 176.117 0.031 0.000 1.219 349 I CA 1.015 62.346 61.300 0.052 0.000 1.463 349 I CB 0.280 38.319 38.000 0.066 0.000 1.092 349 I HN 0.455 nan 8.210 nan 0.000 0.452 350 D N 0.652 121.078 120.400 0.043 0.000 2.347 350 D HA -0.018 4.622 4.640 0.000 0.000 0.213 350 D C 0.445 176.747 176.300 0.004 0.000 0.985 350 D CA 0.448 54.465 54.000 0.028 0.000 0.879 350 D CB -0.179 40.647 40.800 0.045 0.000 0.919 350 D HN 0.329 nan 8.370 nan 0.000 0.526 351 D N 1.409 121.798 120.400 -0.017 0.000 2.368 351 D HA 0.039 4.680 4.640 0.000 0.000 0.240 351 D C 0.192 176.470 176.300 -0.038 0.000 1.169 351 D CA -0.074 53.902 54.000 -0.041 0.000 0.906 351 D CB 0.772 41.522 40.800 -0.083 0.000 1.187 351 D HN 0.183 nan 8.370 nan 0.000 0.435 352 D N -1.048 119.328 120.400 -0.039 0.000 2.357 352 D HA 0.326 4.966 4.640 0.000 0.000 0.242 352 D C 0.742 177.014 176.300 -0.046 0.000 1.153 352 D CA -0.670 53.308 54.000 -0.035 0.000 0.918 352 D CB 0.783 41.564 40.800 -0.030 0.000 1.181 352 D HN 0.200 nan 8.370 nan 0.000 0.435 353 A N 1.573 124.368 122.820 -0.041 0.000 1.940 353 A HA -0.060 4.260 4.320 0.000 0.000 0.219 353 A C 2.229 179.779 177.584 -0.056 0.000 1.176 353 A CA 1.991 53.998 52.037 -0.049 0.000 0.631 353 A CB -1.382 17.594 19.000 -0.039 0.000 0.814 353 A HN 0.732 nan 8.150 nan 0.000 0.446 354 A N -1.049 121.743 122.820 -0.047 0.000 1.902 354 A HA -0.093 4.227 4.320 0.000 0.000 0.217 354 A C 2.317 179.865 177.584 -0.059 0.000 1.181 354 A CA 2.324 54.332 52.037 -0.048 0.000 0.623 354 A CB -1.312 17.665 19.000 -0.038 0.000 0.818 354 A HN 0.429 nan 8.150 nan 0.000 0.443 355 T N 0.423 114.939 114.554 -0.063 0.000 2.684 355 T HA -0.126 4.225 4.350 0.000 0.000 0.267 355 T C 1.800 176.439 174.700 -0.103 0.000 1.036 355 T CA 1.689 63.743 62.100 -0.077 0.000 1.148 355 T CB -0.436 68.385 68.868 -0.078 0.000 0.863 355 T HN 0.439 nan 8.240 nan 0.000 0.436 356 I N 0.466 120.969 120.570 -0.112 0.000 2.252 356 I HA -0.141 4.029 4.170 0.000 0.000 0.245 356 I C 2.788 178.812 176.117 -0.156 0.000 1.102 356 I CA 1.220 62.431 61.300 -0.149 0.000 1.385 356 I CB -0.351 37.565 38.000 -0.141 0.000 1.064 356 I HN 0.105 nan 8.210 nan 0.000 0.414 357 R N 0.347 120.776 120.500 -0.118 0.000 2.103 357 R HA -0.266 4.074 4.340 0.000 0.000 0.242 357 R C 2.339 178.579 176.300 -0.100 0.000 1.142 357 R CA 1.805 57.840 56.100 -0.107 0.000 0.960 357 R CB -0.401 29.853 30.300 -0.076 0.000 0.858 357 R HN 0.293 nan 8.270 nan 0.000 0.439 358 Q N 1.002 120.751 119.800 -0.085 0.000 2.084 358 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 358 Q C 2.024 177.979 176.000 -0.075 0.000 0.978 358 Q CA 1.911 57.673 55.803 -0.068 0.000 0.844 358 Q CB -0.132 28.572 28.738 -0.057 0.000 0.898 358 Q HN 0.378 nan 8.270 nan 0.000 0.426 359 Q N -0.548 119.188 119.800 -0.106 0.000 2.084 359 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 359 Q C 2.004 177.931 176.000 -0.122 0.000 0.978 359 Q CA 1.577 57.315 55.803 -0.108 0.000 0.844 359 Q CB -0.154 28.487 28.738 -0.162 0.000 0.898 359 Q HN 0.533 nan 8.270 nan 0.000 0.426 360 L N 0.026 121.116 121.223 -0.222 0.000 2.083 360 L HA -0.153 4.187 4.340 0.000 0.000 0.209 360 L C 2.368 179.197 176.870 -0.069 0.000 1.083 360 L CA 1.575 56.252 54.840 -0.273 0.000 0.752 360 L CB -0.430 41.425 42.059 -0.339 0.000 0.899 360 L HN 0.285 nan 8.230 nan 0.000 0.433 361 T N -0.554 113.966 114.554 -0.056 0.000 2.985 361 T HA 0.010 4.360 4.350 0.000 0.000 0.266 361 T C 1.964 176.664 174.700 0.000 0.000 1.076 361 T CA 0.928 63.016 62.100 -0.019 0.000 1.135 361 T CB -0.056 68.795 68.868 -0.028 0.000 0.890 361 T HN 0.389 nan 8.240 nan 0.000 0.480 362 A N 1.389 124.208 122.820 -0.002 0.000 2.014 362 A HA 0.549 4.869 4.320 0.000 0.000 0.218 362 A C 1.492 179.092 177.584 0.025 0.000 1.163 362 A CA 0.641 52.682 52.037 0.007 0.000 0.652 362 A CB -0.554 18.446 19.000 0.001 0.000 0.808 362 A HN 0.530 nan 8.150 nan 0.000 0.449 363 A N 0.170 123.036 122.820 0.076 0.000 2.340 363 A HA 0.544 4.864 4.320 0.000 0.000 0.268 363 A C -1.179 176.395 177.584 -0.015 0.000 1.100 363 A CA -1.163 50.928 52.037 0.089 0.000 0.803 363 A CB 0.317 19.535 19.000 0.364 0.000 1.043 363 A HN 0.209 nan 8.150 nan 0.000 0.488 364 P HA 0.015 nan 4.420 nan 0.000 0.245 364 P C -0.084 177.073 177.300 -0.239 0.000 1.206 364 P CA 0.669 63.613 63.100 -0.260 0.000 0.781 364 P CB 0.004 31.506 31.700 -0.329 0.000 0.994 365 H N -0.458 118.641 119.070 0.049 0.000 2.505 365 H HA 0.282 4.838 4.556 0.000 0.000 0.351 365 H C 1.058 176.396 175.328 0.016 0.000 1.151 365 H CA -0.091 55.908 56.048 -0.082 0.000 1.339 365 H CB 1.134 30.669 29.762 -0.379 0.000 1.483 365 H HN -0.083 nan 8.280 nan 0.000 0.558 366 S N 1.083 116.881 115.700 0.164 0.000 2.475 366 S HA 0.134 4.604 4.470 0.000 0.000 0.224 366 S C 0.194 174.852 174.600 0.098 0.000 1.042 366 S CA 0.137 58.440 58.200 0.171 0.000 0.935 366 S CB 0.373 63.658 63.200 0.142 0.000 0.801 366 S HN 0.327 nan 8.310 nan 0.000 0.509 367 F N 0.666 120.595 119.950 -0.034 0.000 2.480 367 F HA 0.591 5.118 4.527 0.000 0.000 0.329 367 F C -0.718 174.955 175.800 -0.212 0.000 1.091 367 F CA -1.034 56.980 58.000 0.024 0.000 0.972 367 F CB 1.280 40.276 39.000 -0.007 0.000 1.150 367 F HN -0.038 nan 8.300 nan 0.000 0.467 368 F N 2.177 122.259 119.950 0.219 0.000 2.561 368 F HA 0.419 4.946 4.527 0.000 0.000 0.313 368 F C -2.504 173.399 175.800 0.172 0.000 1.126 368 F CA -2.570 55.532 58.000 0.171 0.000 0.918 368 F CB 1.800 40.876 39.000 0.126 0.000 1.199 368 F HN 0.185 nan 8.300 nan 0.000 0.444 369 P HA 0.056 nan 4.420 nan 0.000 0.264 369 P C -0.853 176.641 177.300 0.324 0.000 1.193 369 P CA 0.047 63.302 63.100 0.258 0.000 0.763 369 P CB 0.656 32.478 31.700 0.202 0.000 0.810 370 V N 4.736 124.794 119.914 0.239 0.000 2.384 370 V HA 0.372 4.492 4.120 0.000 0.000 0.287 370 V C 0.064 176.279 176.094 0.201 0.000 1.020 370 V CA -0.094 62.340 62.300 0.223 0.000 0.850 370 V CB 1.236 33.148 31.823 0.147 0.000 0.987 370 V HN 0.697 nan 8.190 nan 0.000 0.436 371 C N 3.896 123.361 119.300 0.276 0.000 2.889 371 C HA 0.623 5.084 4.460 0.000 0.000 0.307 371 C C 0.158 175.279 174.990 0.217 0.000 1.251 371 C CA -1.148 57.994 59.018 0.208 0.000 1.593 371 C CB 2.070 29.896 27.740 0.143 0.000 2.104 371 C HN 0.916 nan 8.230 nan 0.000 0.476 372 R N 0.526 121.104 120.500 0.130 0.000 2.346 372 R HA 0.495 4.835 4.340 0.000 0.000 0.309 372 R C 1.069 177.444 176.300 0.124 0.000 1.119 372 R CA 0.952 57.123 56.100 0.118 0.000 1.112 372 R CB -0.294 30.048 30.300 0.070 0.000 1.132 372 R HN 1.248 nan 8.270 nan 0.000 0.538 373 G N 2.014 110.936 108.800 0.202 0.000 2.383 373 G HA2 -0.339 3.621 3.960 0.000 0.000 0.229 373 G HA3 -0.339 3.621 3.960 0.000 0.000 0.229 373 G C -0.235 174.814 174.900 0.249 0.000 1.089 373 G CA 0.289 45.505 45.100 0.193 0.000 0.640 373 G HN 0.844 nan 8.290 nan 0.000 0.510 374 S N -1.080 114.675 115.700 0.091 0.000 2.570 374 S HA 0.668 5.138 4.470 0.000 0.000 0.270 374 S C 0.543 174.730 174.600 -0.688 0.000 1.149 374 S CA 0.196 58.286 58.200 -0.183 0.000 0.837 374 S CB 1.738 64.880 63.200 -0.098 0.000 1.124 374 S HN 1.372 nan 8.310 nan 0.000 0.465 375 L N 1.209 121.692 121.223 -1.233 0.000 2.043 375 L HA -0.019 4.321 4.340 0.000 0.000 0.212 375 L C 1.550 178.100 176.870 -0.534 0.000 1.075 375 L CA 2.259 56.339 54.840 -1.268 0.000 0.752 375 L CB -1.143 40.226 42.059 -1.150 0.000 0.891 375 L HN 0.827 nan 8.230 nan 0.000 0.432 376 D N -0.199 119.994 120.400 -0.346 0.000 2.263 376 D HA -0.108 4.532 4.640 0.000 0.000 0.208 376 D C 0.841 177.066 176.300 -0.124 0.000 0.971 376 D CA 0.740 54.631 54.000 -0.182 0.000 0.867 376 D CB -0.116 40.614 40.800 -0.118 0.000 0.929 376 D HN 0.448 nan 8.370 nan 0.000 0.492 377 E N 1.070 121.192 120.200 -0.129 0.000 2.261 377 E HA 0.095 4.445 4.350 0.000 0.000 0.308 377 E C -0.342 176.240 176.600 -0.030 0.000 1.400 377 E CA -0.188 56.179 56.400 -0.055 0.000 1.542 377 E CB 0.249 29.933 29.700 -0.026 0.000 1.369 377 E HN 0.005 nan 8.360 nan 0.000 0.493 378 V N 1.819 121.713 119.914 -0.033 0.000 2.521 378 V HA -0.044 4.077 4.120 0.000 0.000 0.286 378 V C 1.482 177.592 176.094 0.027 0.000 1.034 378 V CA 0.171 62.473 62.300 0.003 0.000 1.045 378 V CB 1.271 33.092 31.823 -0.004 0.000 0.974 378 V HN 0.295 nan 8.190 nan 0.000 0.480 379 V N 4.356 124.301 119.914 0.052 0.000 2.949 379 V HA 0.600 4.720 4.120 0.000 0.000 0.245 379 V C 0.831 176.958 176.094 0.054 0.000 1.086 379 V CA 1.699 64.029 62.300 0.050 0.000 1.097 379 V CB 0.472 32.329 31.823 0.056 0.000 0.762 379 V HN 1.036 nan 8.190 nan 0.000 0.470 380 G N -0.181 108.662 108.800 0.072 0.000 2.340 380 G HA2 0.397 4.358 3.960 0.000 0.000 0.299 380 G HA3 0.397 4.358 3.960 0.000 0.000 0.299 380 G C -1.878 173.087 174.900 0.109 0.000 1.291 380 G CA -0.518 44.628 45.100 0.078 0.000 0.841 380 G HN 0.069 nan 8.290 nan 0.000 0.500 381 I N 1.208 121.853 120.570 0.126 0.000 2.377 381 I HA 0.589 4.759 4.170 0.000 0.000 0.293 381 I C 0.828 177.063 176.117 0.197 0.000 0.987 381 I CA -0.557 60.853 61.300 0.184 0.000 1.185 381 I CB 0.711 38.831 38.000 0.201 0.000 1.341 381 I HN 0.691 nan 8.210 nan 0.000 0.455 382 G N 4.809 113.737 108.800 0.213 0.000 2.400 382 G HA2 0.568 4.528 3.960 0.000 0.000 0.333 382 G HA3 0.568 4.528 3.960 0.000 0.000 0.333 382 G C -0.581 174.368 174.900 0.082 0.000 1.143 382 G CA -0.592 44.590 45.100 0.136 0.000 0.914 382 G HN 0.484 nan 8.290 nan 0.000 0.480 383 R N 1.549 121.993 120.500 -0.093 0.000 2.254 383 R HA 0.533 4.873 4.340 0.000 0.000 0.318 383 R C 1.299 177.519 176.300 -0.133 0.000 1.031 383 R CA 0.235 56.138 56.100 -0.330 0.000 0.905 383 R CB 0.911 30.967 30.300 -0.406 0.000 1.050 383 R HN 0.494 nan 8.270 nan 0.000 0.456 384 A N 5.706 128.500 122.820 -0.043 0.000 1.927 384 A HA -0.279 4.041 4.320 0.000 0.000 0.220 384 A C 1.577 179.120 177.584 -0.067 0.000 1.185 384 A CA 2.177 54.201 52.037 -0.022 0.000 0.639 384 A CB -0.613 18.455 19.000 0.113 0.000 0.820 384 A HN 0.880 nan 8.150 nan 0.000 0.451 385 K N -1.120 119.238 120.400 -0.071 0.000 2.147 385 K HA -0.165 4.155 4.320 0.000 0.000 0.205 385 K C 0.931 177.497 176.600 -0.057 0.000 1.049 385 K CA 1.585 57.838 56.287 -0.057 0.000 0.936 385 K CB -0.369 32.101 32.500 -0.050 0.000 0.722 385 K HN 0.327 nan 8.250 nan 0.000 0.446 386 D N 1.581 121.941 120.400 -0.067 0.000 2.137 386 D HA -0.036 4.604 4.640 0.000 0.000 0.202 386 D C 2.198 178.469 176.300 -0.048 0.000 0.970 386 D CA 0.862 54.832 54.000 -0.050 0.000 0.837 386 D CB -0.193 40.580 40.800 -0.045 0.000 0.981 386 D HN 0.171 nan 8.370 nan 0.000 0.475 387 L N 0.667 121.853 121.223 -0.061 0.000 2.042 387 L HA -0.151 4.190 4.340 0.000 0.000 0.210 387 L C 2.620 179.445 176.870 -0.074 0.000 1.076 387 L CA 0.778 55.577 54.840 -0.070 0.000 0.749 387 L CB -0.560 41.436 42.059 -0.104 0.000 0.893 387 L HN -0.033 nan 8.230 nan 0.000 0.432 388 V N 0.072 119.938 119.914 -0.079 0.000 2.343 388 V HA -0.297 3.823 4.120 0.000 0.000 0.247 388 V C 2.629 178.693 176.094 -0.051 0.000 1.051 388 V CA 1.951 64.209 62.300 -0.071 0.000 1.036 388 V CB -0.236 31.549 31.823 -0.064 0.000 0.654 388 V HN 0.428 nan 8.190 nan 0.000 0.451 389 A N -0.264 122.530 122.820 -0.043 0.000 1.877 389 A HA -0.241 4.079 4.320 0.000 0.000 0.216 389 A C 1.963 179.530 177.584 -0.029 0.000 1.186 389 A CA 2.056 54.074 52.037 -0.032 0.000 0.620 389 A CB -0.933 18.051 19.000 -0.027 0.000 0.822 389 A HN 0.624 nan 8.150 nan 0.000 0.443 390 D N 0.123 120.505 120.400 -0.030 0.000 2.116 390 D HA -0.155 4.485 4.640 0.000 0.000 0.193 390 D C 1.931 178.214 176.300 -0.028 0.000 0.998 390 D CA 1.307 55.292 54.000 -0.025 0.000 0.836 390 D CB -0.464 40.322 40.800 -0.024 0.000 0.951 390 D HN 0.450 nan 8.370 nan 0.000 0.449 391 L N 0.266 121.466 121.223 -0.038 0.000 2.046 391 L HA -0.123 4.217 4.340 0.000 0.000 0.208 391 L C 2.522 179.372 176.870 -0.035 0.000 1.077 391 L CA 0.717 55.533 54.840 -0.041 0.000 0.747 391 L CB -0.252 41.772 42.059 -0.057 0.000 0.896 391 L HN 0.033 nan 8.230 nan 0.000 0.432 392 I N -0.545 120.005 120.570 -0.034 0.000 2.193 392 I HA -0.241 3.929 4.170 0.000 0.000 0.240 392 I C 2.674 178.778 176.117 -0.022 0.000 1.084 392 I CA 1.902 63.186 61.300 -0.028 0.000 1.365 392 I CB -0.559 37.425 38.000 -0.027 0.000 1.064 392 I HN 0.387 nan 8.210 nan 0.000 0.410 393 T N -2.464 112.078 114.554 -0.020 0.000 3.014 393 T HA 0.032 4.382 4.350 0.000 0.000 0.263 393 T C 1.392 176.083 174.700 -0.014 0.000 1.078 393 T CA 0.765 62.856 62.100 -0.016 0.000 1.135 393 T CB -0.056 68.804 68.868 -0.014 0.000 0.895 393 T HN 0.403 nan 8.240 nan 0.000 0.480 394 E N 0.161 120.352 120.200 -0.015 0.000 2.541 394 E HA 0.354 4.704 4.350 0.000 0.000 0.219 394 E C 1.387 177.979 176.600 -0.014 0.000 0.922 394 E CA 0.151 56.543 56.400 -0.012 0.000 1.095 394 E CB 0.749 30.443 29.700 -0.011 0.000 1.112 394 E HN 0.545 nan 8.360 nan 0.000 0.516 395 G N 2.933 111.722 108.800 -0.018 0.000 2.162 395 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 395 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 395 G C 0.249 175.137 174.900 -0.020 0.000 0.976 395 G CA 0.819 45.908 45.100 -0.019 0.000 0.655 395 G HN 0.340 nan 8.290 nan 0.000 0.533 396 R N -1.986 118.503 120.500 -0.020 0.000 2.690 396 R HA 0.629 4.969 4.340 0.000 0.000 0.269 396 R C -0.747 175.543 176.300 -0.017 0.000 1.037 396 R CA -0.931 55.158 56.100 -0.017 0.000 0.877 396 R CB 0.935 31.230 30.300 -0.009 0.000 1.255 396 R HN 0.305 nan 8.270 nan 0.000 0.467 397 V N 2.449 122.354 119.914 -0.015 0.000 2.585 397 V HA 0.166 4.286 4.120 0.000 0.000 0.296 397 V C 0.463 176.557 176.094 0.001 0.000 1.035 397 V CA -0.199 62.095 62.300 -0.010 0.000 1.084 397 V CB 0.599 32.421 31.823 -0.001 0.000 0.953 397 V HN 0.515 nan 8.190 nan 0.000 0.483 398 R N 4.681 125.181 120.500 0.001 0.000 2.248 398 R HA 0.177 4.517 4.340 0.000 0.000 0.337 398 R C 1.424 177.733 176.300 0.015 0.000 1.085 398 R CA -0.246 55.858 56.100 0.006 0.000 0.934 398 R CB 0.308 30.610 30.300 0.003 0.000 1.034 398 R HN 0.567 nan 8.270 nan 0.000 0.465 399 R N 2.688 123.199 120.500 0.019 0.000 2.105 399 R HA -0.123 4.217 4.340 0.000 0.000 0.239 399 R C 0.281 176.596 176.300 0.026 0.000 1.135 399 R CA 1.356 57.472 56.100 0.026 0.000 0.967 399 R CB 0.235 30.550 30.300 0.026 0.000 0.861 399 R HN 0.444 nan 8.270 nan 0.000 0.442 400 N N 0.567 119.279 118.700 0.021 0.000 2.521 400 N HA -0.091 4.649 4.740 0.000 0.000 0.188 400 N C 1.425 176.948 175.510 0.022 0.000 1.146 400 N CA 0.489 53.551 53.050 0.020 0.000 0.893 400 N CB -0.114 38.382 38.487 0.016 0.000 0.975 400 N HN 0.275 nan 8.380 nan 0.000 0.451 401 R N 0.079 120.593 120.500 0.023 0.000 2.334 401 R HA 0.241 4.581 4.340 0.000 0.000 0.212 401 R C 0.112 176.433 176.300 0.034 0.000 0.897 401 R CA -0.122 55.992 56.100 0.023 0.000 1.056 401 R CB 0.298 30.607 30.300 0.014 0.000 1.046 401 R HN 0.067 nan 8.270 nan 0.000 0.513 402 L N 1.985 123.233 121.223 0.042 0.000 2.452 402 L HA 0.192 4.532 4.340 0.000 0.000 0.267 402 L C 0.303 177.213 176.870 0.067 0.000 1.188 402 L CA -0.006 54.870 54.840 0.060 0.000 0.821 402 L CB 0.597 42.695 42.059 0.064 0.000 1.102 402 L HN 0.087 nan 8.230 nan 0.000 0.470 403 R N 0.823 121.378 120.500 0.092 0.000 2.457 403 R HA 0.226 4.566 4.340 0.000 0.000 0.284 403 R C -0.930 175.415 176.300 0.074 0.000 1.024 403 R CA -0.996 55.158 56.100 0.090 0.000 1.025 403 R CB 0.642 31.020 30.300 0.130 0.000 1.063 403 R HN 0.466 nan 8.270 nan 0.000 0.493 404 D N 3.282 123.713 120.400 0.052 0.000 2.424 404 D HA 0.082 4.722 4.640 0.000 0.000 0.244 404 D C -2.115 174.206 176.300 0.035 0.000 1.134 404 D CA -1.178 52.845 54.000 0.038 0.000 0.881 404 D CB 0.569 41.384 40.800 0.025 0.000 1.191 404 D HN 0.149 nan 8.370 nan 0.000 0.445 405 P HA 0.213 nan 4.420 nan 0.000 0.275 405 P C -0.241 177.060 177.300 0.001 0.000 1.228 405 P CA -0.174 62.937 63.100 0.019 0.000 0.786 405 P CB 0.699 32.409 31.700 0.017 0.000 0.927 406 I N 3.482 124.044 120.570 -0.013 0.000 2.354 406 I HA 0.406 4.576 4.170 0.000 0.000 0.292 406 I C 0.062 176.164 176.117 -0.025 0.000 0.989 406 I CA -0.354 60.933 61.300 -0.022 0.000 1.188 406 I CB 0.707 38.685 38.000 -0.037 0.000 1.342 406 I HN 0.095 nan 8.210 nan 0.000 0.457 407 I N 7.150 127.709 120.570 -0.019 0.000 2.533 407 I HA 0.485 4.655 4.170 0.000 0.000 0.290 407 I C -0.516 175.595 176.117 -0.011 0.000 1.056 407 I CA -0.924 60.365 61.300 -0.018 0.000 1.057 407 I CB 2.160 40.152 38.000 -0.014 0.000 1.240 407 I HN 0.287 nan 8.210 nan 0.000 0.423 408 V N 1.583 121.491 119.914 -0.011 0.000 3.074 408 V HA 0.554 4.674 4.120 0.000 0.000 0.314 408 V C -0.572 175.539 176.094 0.028 0.000 1.117 408 V CA -0.687 61.619 62.300 0.011 0.000 1.014 408 V CB 1.993 33.817 31.823 0.002 0.000 1.057 408 V HN 0.753 nan 8.190 nan 0.000 0.438 409 H N 1.660 120.709 119.070 -0.036 0.000 2.511 409 H HA 0.288 4.844 4.556 0.000 0.000 0.346 409 H C 1.135 176.446 175.328 -0.028 0.000 1.128 409 H CA 0.709 56.736 56.048 -0.036 0.000 1.342 409 H CB 2.056 31.792 29.762 -0.043 0.000 1.470 409 H HN 1.053 nan 8.280 nan 0.000 0.546 410 E N 1.432 121.414 120.200 -0.363 0.000 2.265 410 E HA -0.165 4.186 4.350 0.000 0.000 0.196 410 E C 1.319 177.922 176.600 0.005 0.000 0.996 410 E CA 1.291 57.594 56.400 -0.161 0.000 0.832 410 E CB 0.032 29.603 29.700 -0.215 0.000 0.756 410 E HN 0.505 nan 8.360 nan 0.000 0.491 411 S N 1.360 117.183 115.700 0.205 0.000 2.555 411 S HA -0.058 4.412 4.470 0.000 0.000 0.230 411 S C 2.067 176.726 174.600 0.099 0.000 0.978 411 S CA 0.515 58.824 58.200 0.182 0.000 0.934 411 S CB -0.858 62.489 63.200 0.246 0.000 0.766 411 S HN 0.589 nan 8.310 nan 0.000 0.533 412 I N -1.027 119.594 120.570 0.086 0.000 2.830 412 I HA 0.357 4.527 4.170 0.000 0.000 0.263 412 I C 1.139 177.269 176.117 0.021 0.000 1.230 412 I CA 0.375 61.700 61.300 0.041 0.000 1.480 412 I CB -1.281 36.738 38.000 0.031 0.000 1.095 412 I HN 0.428 nan 8.210 nan 0.000 0.455 413 G N 1.330 110.141 108.800 0.019 0.000 2.758 413 G HA2 -0.223 3.738 3.960 0.000 0.000 0.686 413 G HA3 -0.223 3.738 3.960 0.000 0.000 0.686 413 G C 0.035 174.936 174.900 0.003 0.000 1.389 413 G CA -0.128 44.977 45.100 0.009 0.000 0.845 413 G HN 0.314 nan 8.290 nan 0.000 0.572 414 I N 0.276 120.847 120.570 0.001 0.000 2.353 414 I HA -0.097 4.073 4.170 0.000 0.000 0.248 414 I C 2.811 178.926 176.117 -0.002 0.000 1.119 414 I CA 0.806 62.106 61.300 -0.000 0.000 1.417 414 I CB -0.344 37.658 38.000 0.004 0.000 1.078 414 I HN 0.408 nan 8.210 nan 0.000 0.421 415 L N 0.596 121.818 121.223 -0.002 0.000 2.012 415 L HA -0.188 4.152 4.340 0.000 0.000 0.210 415 L C 2.580 179.445 176.870 -0.008 0.000 1.073 415 L CA 1.822 56.659 54.840 -0.005 0.000 0.748 415 L CB -0.932 41.125 42.059 -0.004 0.000 0.891 415 L HN 0.123 nan 8.230 nan 0.000 0.431 416 R N -1.185 119.311 120.500 -0.007 0.000 2.092 416 R HA -0.084 4.256 4.340 0.000 0.000 0.231 416 R C 0.942 177.235 176.300 -0.012 0.000 1.119 416 R CA 0.295 56.390 56.100 -0.009 0.000 0.970 416 R CB -0.497 29.800 30.300 -0.005 0.000 0.864 416 R HN 0.147 nan 8.270 nan 0.000 0.440 420 T N 1.905 116.441 114.554 -0.030 0.000 2.746 420 T HA -0.000 4.350 4.350 0.000 0.000 0.267 420 T C 2.248 176.921 174.700 -0.045 0.000 1.039 420 T CA 0.871 62.950 62.100 -0.034 0.000 1.142 420 T CB -0.135 68.714 68.868 -0.031 0.000 0.866 420 T HN 0.081 nan 8.240 nan 0.000 0.444 421 L N 0.437 121.630 121.223 -0.050 0.000 2.083 421 L HA -0.072 4.268 4.340 0.000 0.000 0.209 421 L C 2.607 179.437 176.870 -0.066 0.000 1.083 421 L CA 1.291 56.092 54.840 -0.064 0.000 0.752 421 L CB -0.420 41.601 42.059 -0.063 0.000 0.899 421 L HN 0.200 nan 8.230 nan 0.000 0.433 422 K N -0.097 120.270 120.400 -0.055 0.000 2.209 422 K HA -0.141 4.179 4.320 0.000 0.000 0.204 422 K C 1.969 178.540 176.600 -0.048 0.000 1.048 422 K CA 1.124 57.379 56.287 -0.053 0.000 0.940 422 K CB -0.043 32.430 32.500 -0.045 0.000 0.729 422 K HN 0.320 nan 8.250 nan 0.000 0.451 423 R N 0.033 120.506 120.500 -0.045 0.000 2.300 423 R HA 0.030 4.370 4.340 0.000 0.000 0.199 423 R C 1.928 178.201 176.300 -0.045 0.000 0.920 423 R CA 0.663 56.740 56.100 -0.039 0.000 1.046 423 R CB 0.340 30.622 30.300 -0.031 0.000 0.984 423 R HN 0.124 nan 8.270 nan 0.000 0.493 424 S N 0.387 116.050 115.700 -0.063 0.000 2.558 424 S HA 0.011 4.481 4.470 0.000 0.000 0.217 424 S C 0.488 175.031 174.600 -0.094 0.000 0.975 424 S CA -0.295 57.856 58.200 -0.081 0.000 0.912 424 S CB 0.216 63.353 63.200 -0.105 0.000 0.776 424 S HN 0.116 nan 8.310 nan 0.000 0.526 425 R N 0.682 121.136 120.500 -0.076 0.000 3.251 425 R HA -0.177 4.163 4.340 0.000 0.000 0.249 425 R C 1.204 177.448 176.300 -0.093 0.000 0.949 425 R CA 0.783 56.846 56.100 -0.060 0.000 0.645 425 R CB -2.845 27.440 30.300 -0.026 0.000 1.065 425 R HN 1.290 nan 8.270 nan 0.000 0.452 426 G N -0.983 107.729 108.800 -0.147 0.000 2.225 426 G HA2 -0.394 3.566 3.960 0.000 0.000 0.254 426 G HA3 -0.394 3.566 3.960 0.000 0.000 0.254 426 G C 0.124 174.688 174.900 -0.560 0.000 0.988 426 G CA 0.592 45.560 45.100 -0.220 0.000 0.625 426 G HN 0.575 nan 8.290 nan 0.000 0.527 427 Q N 0.830 120.299 119.800 -0.551 0.000 2.261 427 Q HA 0.569 4.909 4.340 0.000 0.000 0.252 427 Q C 1.111 176.837 176.000 -0.457 0.000 0.915 427 Q CA -0.890 54.451 55.803 -0.770 0.000 0.915 427 Q CB 0.623 29.126 28.738 -0.392 0.000 1.204 427 Q HN 0.801 nan 8.270 nan 0.000 0.421 428 L N 1.385 122.349 121.223 -0.433 0.000 2.499 428 L HA 0.284 4.624 4.340 0.000 0.000 0.281 428 L C -0.701 176.080 176.870 -0.149 0.000 1.234 428 L CA -0.182 54.522 54.840 -0.227 0.000 0.839 428 L CB 0.229 42.188 42.059 -0.167 0.000 1.104 428 L HN 0.267 nan 8.230 nan 0.000 0.500 429 V N 3.789 123.637 119.914 -0.110 0.000 2.459 429 V HA 0.420 4.540 4.120 0.000 0.000 0.295 429 V C 0.399 176.454 176.094 -0.064 0.000 1.029 429 V CA -0.544 61.709 62.300 -0.078 0.000 0.874 429 V CB 1.386 33.168 31.823 -0.069 0.000 0.985 429 V HN 0.675 nan 8.190 nan 0.000 0.438 430 L N 4.846 126.038 121.223 -0.050 0.000 2.350 430 L HA 0.518 4.858 4.340 0.000 0.000 0.275 430 L C -0.401 176.440 176.870 -0.049 0.000 1.099 430 L CA -0.548 54.263 54.840 -0.048 0.000 0.808 430 L CB 1.535 43.571 42.059 -0.037 0.000 1.149 430 L HN 0.343 nan 8.230 nan 0.000 0.442 431 V N 2.353 122.232 119.914 -0.059 0.000 2.370 431 V HA 0.754 4.874 4.120 0.000 0.000 0.283 431 V C 0.120 176.165 176.094 -0.083 0.000 1.023 431 V CA -0.380 61.877 62.300 -0.073 0.000 0.857 431 V CB 1.194 32.968 31.823 -0.082 0.000 0.985 431 V HN 0.888 nan 8.190 nan 0.000 0.443 432 A N 3.676 126.444 122.820 -0.086 0.000 2.515 432 A HA 0.847 5.167 4.320 0.000 0.000 0.296 432 A C -0.769 176.765 177.584 -0.084 0.000 1.094 432 A CA -0.711 51.284 52.037 -0.069 0.000 0.718 432 A CB 1.655 20.635 19.000 -0.034 0.000 1.307 432 A HN 0.835 nan 8.150 nan 0.000 0.408 433 D N -0.113 120.263 120.400 -0.040 0.000 2.478 433 D HA 0.201 4.841 4.640 0.000 0.000 0.269 433 D C 0.893 177.214 176.300 0.035 0.000 1.232 433 D CA 0.019 54.033 54.000 0.023 0.000 1.059 433 D CB 0.342 41.192 40.800 0.084 0.000 1.104 433 D HN 0.497 nan 8.370 nan 0.000 0.566 434 E N -0.257 119.897 120.200 -0.077 0.000 2.268 434 E HA -0.138 4.212 4.350 0.000 0.000 0.195 434 E C 1.365 177.718 176.600 -0.413 0.000 0.995 434 E CA 0.778 56.987 56.400 -0.318 0.000 0.836 434 E CB -0.599 28.771 29.700 -0.550 0.000 0.763 434 E HN 0.497 nan 8.360 nan 0.000 0.491 435 F N 0.578 120.542 119.950 0.024 0.000 2.765 435 F HA 0.380 4.908 4.527 0.000 0.000 0.302 435 F C 1.701 177.498 175.800 -0.006 0.000 1.111 435 F CA 0.399 58.402 58.000 0.005 0.000 1.359 435 F CB 0.462 39.463 39.000 0.001 0.000 1.097 435 F HN 0.189 nan 8.300 nan 0.000 0.577 436 G N 0.264 109.124 108.800 0.099 0.000 2.157 436 G HA2 -0.145 3.815 3.960 0.000 0.000 0.239 436 G HA3 -0.145 3.815 3.960 0.000 0.000 0.239 436 G C 0.350 175.267 174.900 0.028 0.000 0.982 436 G CA -0.205 44.922 45.100 0.046 0.000 0.650 436 G HN 0.626 nan 8.290 nan 0.000 0.527 437 A N 1.201 124.055 122.820 0.057 0.000 2.451 437 A HA 0.588 4.908 4.320 0.000 0.000 0.266 437 A C 0.792 178.361 177.584 -0.025 0.000 1.119 437 A CA -0.131 51.912 52.037 0.011 0.000 0.786 437 A CB 0.148 19.169 19.000 0.034 0.000 1.061 437 A HN 0.607 nan 8.150 nan 0.000 0.503 438 I N 3.040 123.573 120.570 -0.062 0.000 2.517 438 I HA 0.039 4.209 4.170 0.000 0.000 0.285 438 I C 1.028 177.105 176.117 -0.068 0.000 1.106 438 I CA 0.626 61.881 61.300 -0.075 0.000 1.402 438 I CB 0.009 37.943 38.000 -0.110 0.000 1.399 438 I HN 0.850 nan 8.210 nan 0.000 0.535 439 E N 3.748 123.909 120.200 -0.066 0.000 2.364 439 E HA 0.295 4.645 4.350 0.000 0.000 0.196 439 E C 0.910 177.478 176.600 -0.053 0.000 0.990 439 E CA 0.144 56.507 56.400 -0.061 0.000 0.886 439 E CB 0.705 30.359 29.700 -0.078 0.000 0.866 439 E HN 0.907 nan 8.360 nan 0.000 0.493 440 G N 0.555 109.321 108.800 -0.057 0.000 2.321 440 G HA2 0.402 4.362 3.960 0.000 0.000 0.296 440 G HA3 0.402 4.362 3.960 0.000 0.000 0.296 440 G C -2.108 172.759 174.900 -0.055 0.000 1.287 440 G CA -0.762 44.308 45.100 -0.049 0.000 0.846 440 G HN 0.066 nan 8.290 nan 0.000 0.508 441 L N -2.650 118.539 121.223 -0.057 0.000 2.469 441 L HA 0.978 5.318 4.340 0.000 0.000 0.256 441 L C -0.830 175.998 176.870 -0.069 0.000 1.006 441 L CA -1.280 53.519 54.840 -0.067 0.000 0.832 441 L CB 1.762 43.774 42.059 -0.079 0.000 1.421 441 L HN 0.829 nan 8.230 nan 0.000 0.410 442 V N -0.278 119.593 119.914 -0.072 0.000 2.888 442 V HA 0.909 5.029 4.120 0.000 0.000 0.309 442 V C -0.125 175.923 176.094 -0.077 0.000 1.114 442 V CA 0.282 62.545 62.300 -0.062 0.000 0.940 442 V CB 1.995 33.789 31.823 -0.047 0.000 1.021 442 V HN 1.229 nan 8.190 nan 0.000 0.426 443 T N 0.463 114.977 114.554 -0.067 0.000 2.831 443 T HA 0.588 4.938 4.350 0.000 0.000 0.287 443 T C -2.495 172.174 174.700 -0.052 0.000 1.070 443 T CA -2.043 60.011 62.100 -0.078 0.000 1.010 443 T CB 2.335 71.153 68.868 -0.083 0.000 1.264 443 T HN 0.340 nan 8.240 nan 0.000 0.532 444 P HA 0.041 nan 4.420 nan 0.000 0.218 444 P C 1.700 178.996 177.300 -0.007 0.000 1.149 444 P CA 0.471 63.540 63.100 -0.051 0.000 0.817 444 P CB -0.081 31.563 31.700 -0.093 0.000 0.785 445 I N 0.304 120.870 120.570 -0.008 0.000 2.208 445 I HA -0.242 3.928 4.170 0.000 0.000 0.245 445 I C 1.569 177.730 176.117 0.074 0.000 1.097 445 I CA 1.850 63.170 61.300 0.035 0.000 1.363 445 I CB -1.247 36.764 38.000 0.018 0.000 1.051 445 I HN 0.092 nan 8.210 nan 0.000 0.413 446 D N 0.587 121.013 120.400 0.043 0.000 2.144 446 D HA -0.120 4.520 4.640 0.000 0.000 0.199 446 D C 2.358 178.691 176.300 0.055 0.000 0.984 446 D CA 1.048 55.073 54.000 0.043 0.000 0.834 446 D CB -0.032 40.775 40.800 0.012 0.000 0.955 446 D HN 0.209 nan 8.370 nan 0.000 0.465 447 V N 1.124 121.073 119.914 0.058 0.000 2.379 447 V HA -0.199 3.921 4.120 0.000 0.000 0.245 447 V C 2.198 178.379 176.094 0.146 0.000 1.044 447 V CA 0.954 63.298 62.300 0.072 0.000 1.036 447 V CB -0.565 31.285 31.823 0.046 0.000 0.664 447 V HN 0.036 nan 8.190 nan 0.000 0.453 448 F N 1.511 121.440 119.950 -0.034 0.000 2.161 448 F HA -0.157 4.370 4.527 0.000 0.000 0.300 448 F C 2.341 178.174 175.800 0.055 0.000 1.089 448 F CA 1.710 59.691 58.000 -0.032 0.000 1.282 448 F CB -0.453 38.462 39.000 -0.143 0.000 1.010 448 F HN 0.279 nan 8.300 nan 0.000 0.485 449 E N -0.221 120.013 120.200 0.056 0.000 2.153 449 E HA -0.175 4.175 4.350 0.000 0.000 0.194 449 E C 2.313 178.912 176.600 -0.002 0.000 0.988 449 E CA 0.928 57.345 56.400 0.028 0.000 0.811 449 E CB -0.365 29.389 29.700 0.089 0.000 0.746 449 E HN 0.430 nan 8.360 nan 0.000 0.466 450 A N 0.689 123.524 122.820 0.024 0.000 2.070 450 A HA -0.141 4.179 4.320 0.000 0.000 0.220 450 A C 2.009 179.599 177.584 0.010 0.000 1.159 450 A CA 1.002 53.050 52.037 0.017 0.000 0.656 450 A CB -0.300 18.716 19.000 0.028 0.000 0.800 450 A HN 0.148 nan 8.150 nan 0.000 0.453 451 I N -2.007 118.572 120.570 0.014 0.000 2.729 451 I HA 0.046 4.216 4.170 0.000 0.000 0.256 451 I C 2.307 178.397 176.117 -0.045 0.000 1.115 451 I CA 0.986 62.297 61.300 0.019 0.000 1.446 451 I CB 0.081 38.151 38.000 0.117 0.000 1.176 451 I HN 0.257 nan 8.210 nan 0.000 0.446 452 A N 0.271 122.992 122.820 -0.165 0.000 2.431 452 A HA 0.595 4.916 4.320 0.000 0.000 0.239 452 A C 0.923 178.402 177.584 -0.176 0.000 1.230 452 A CA 0.351 52.261 52.037 -0.211 0.000 0.928 452 A CB -0.038 18.660 19.000 -0.502 0.000 1.006 452 A HN 0.467 nan 8.150 nan 0.000 0.520 453 G N -0.350 108.371 108.800 -0.131 0.000 2.655 453 G HA2 -0.029 3.931 3.960 0.000 0.000 0.680 453 G HA3 -0.029 3.931 3.960 0.000 0.000 0.680 453 G C -0.928 173.892 174.900 -0.133 0.000 1.302 453 G CA -0.664 44.357 45.100 -0.131 0.000 0.872 453 G HN 0.220 nan 8.290 nan 0.000 0.540 454 E N -0.526 119.583 120.200 -0.152 0.000 2.360 454 E HA 0.400 4.750 4.350 0.000 0.000 0.269 454 E C -0.348 176.102 176.600 -0.251 0.000 1.022 454 E CA 0.301 56.647 56.400 -0.091 0.000 0.887 454 E CB 0.488 30.145 29.700 -0.071 0.000 0.990 454 E HN 0.322 nan 8.360 nan 0.000 0.426 455 F N 3.884 123.810 119.950 -0.040 0.000 2.371 455 F HA 0.215 4.743 4.527 0.000 0.000 0.343 455 F C -1.670 174.138 175.800 0.014 0.000 1.150 455 F CA -1.858 56.138 58.000 -0.007 0.000 1.220 455 F CB 1.004 40.018 39.000 0.023 0.000 1.475 455 F HN 0.114 nan 8.300 nan 0.000 0.521 456 P HA 0.062 nan 4.420 nan 0.000 0.271 456 P C -0.295 177.057 177.300 0.087 0.000 1.218 456 P CA -0.171 62.974 63.100 0.075 0.000 0.780 456 P CB 1.180 32.896 31.700 0.026 0.000 0.901 457 D N 0.894 121.343 120.400 0.081 0.000 2.369 457 D HA -0.028 4.612 4.640 0.000 0.000 0.241 457 D C 1.307 177.622 176.300 0.025 0.000 1.271 457 D CA -0.180 53.853 54.000 0.056 0.000 0.942 457 D CB 0.509 41.336 40.800 0.044 0.000 1.129 457 D HN 0.515 nan 8.370 nan 0.000 0.476 458 E N -0.172 120.027 120.200 -0.001 0.000 2.204 458 E HA -0.194 4.156 4.350 0.000 0.000 0.195 458 E C 0.315 176.911 176.600 -0.006 0.000 0.990 458 E CA 0.941 57.339 56.400 -0.004 0.000 0.821 458 E CB 0.206 29.898 29.700 -0.015 0.000 0.750 458 E HN 0.393 nan 8.360 nan 0.000 0.477 459 D N -0.373 120.020 120.400 -0.012 0.000 2.463 459 D HA 0.082 4.722 4.640 0.000 0.000 0.224 459 D C -0.265 176.044 176.300 0.015 0.000 1.174 459 D CA -0.086 53.913 54.000 -0.001 0.000 0.829 459 D CB -0.040 40.756 40.800 -0.008 0.000 0.993 459 D HN 0.102 nan 8.370 nan 0.000 0.497 460 E N 0.062 120.274 120.200 0.020 0.000 2.263 460 E HA 0.412 4.762 4.350 0.000 0.000 0.264 460 E C -0.221 176.388 176.600 0.015 0.000 0.923 460 E CA -1.134 55.281 56.400 0.025 0.000 0.802 460 E CB 2.403 32.126 29.700 0.039 0.000 1.228 460 E HN 0.041 nan 8.360 nan 0.000 0.417 461 L N 3.810 125.040 121.223 0.011 0.000 2.499 461 L HA 0.101 4.441 4.340 0.000 0.000 0.273 461 L C -1.547 175.320 176.870 -0.004 0.000 1.195 461 L CA -1.178 53.664 54.840 0.003 0.000 0.882 461 L CB -0.376 41.684 42.059 0.001 0.000 1.133 461 L HN 0.324 nan 8.230 nan 0.000 0.483 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 462 P CB 0.000 31.691 31.700 -0.015 0.000 0.726