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 1b0v_1_C DATA FIRST_RESID 401 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECN DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 401 A HA 0.000 nan 4.320 nan 0.000 0.244 401 A C 0.000 177.674 177.584 0.150 0.000 1.274 401 A CA 0.000 52.125 52.037 0.146 0.000 0.836 401 A CB 0.000 19.052 19.000 0.087 0.000 0.831 402 F N 0.327 120.296 119.950 0.031 0.000 2.440 402 F HA 0.715 5.242 4.527 -0.001 0.000 0.328 402 F C 0.342 176.180 175.800 0.064 0.000 1.070 402 F CA -0.468 57.569 58.000 0.062 0.000 1.011 402 F CB 2.198 41.233 39.000 0.059 0.000 1.226 402 F HN 0.380 nan 8.300 nan 0.000 0.491 403 V N 2.571 122.630 119.914 0.242 0.000 2.638 403 V HA 0.378 4.497 4.120 -0.001 0.000 0.306 403 V C -0.793 175.470 176.094 0.281 0.000 1.052 403 V CA -0.989 61.444 62.300 0.222 0.000 0.885 403 V CB 1.775 33.710 31.823 0.186 0.000 0.999 403 V HN 0.443 nan 8.190 nan 0.000 0.424 404 V N 4.573 124.639 119.914 0.253 0.000 2.498 404 V HA 0.502 4.622 4.120 -0.001 0.000 0.279 404 V C 0.812 177.088 176.094 0.303 0.000 1.048 404 V CA 0.193 62.636 62.300 0.238 0.000 0.967 404 V CB 1.454 33.321 31.823 0.072 0.000 0.988 404 V HN 1.124 nan 8.190 nan 0.000 0.473 405 T N -0.001 114.652 114.554 0.164 0.000 2.797 405 T HA 0.287 4.636 4.350 -0.001 0.000 0.267 405 T C 0.962 175.346 174.700 -0.527 0.000 0.986 405 T CA 0.069 61.926 62.100 -0.405 0.000 0.999 405 T CB 0.796 69.485 68.868 -0.299 0.000 1.508 405 T HN 0.520 nan 8.240 nan 0.000 0.595 406 D N 0.280 120.027 120.400 -1.088 0.000 2.172 406 D HA -0.205 4.435 4.640 -0.001 0.000 0.196 406 D C 1.809 178.102 176.300 -0.011 0.000 0.999 406 D CA 1.391 55.138 54.000 -0.421 0.000 0.856 406 D CB -0.230 40.449 40.800 -0.203 0.000 0.934 406 D HN 0.510 nan 8.370 nan 0.000 0.453 407 N N -0.697 118.035 118.700 0.052 0.000 2.520 407 N HA -0.100 4.640 4.740 -0.001 0.000 0.185 407 N C 1.415 177.052 175.510 0.212 0.000 1.068 407 N CA 0.370 53.505 53.050 0.143 0.000 0.911 407 N CB -0.470 38.102 38.487 0.141 0.000 0.961 407 N HN 0.359 nan 8.380 nan 0.000 0.446 408 C N 0.073 119.537 119.300 0.273 0.000 2.440 408 C HA 0.166 4.625 4.460 -0.001 0.000 0.278 408 C C 0.999 176.199 174.990 0.349 0.000 1.295 408 C CA -0.400 58.832 59.018 0.357 0.000 1.738 408 C CB -1.055 26.951 27.740 0.442 0.000 1.987 408 C HN 0.315 nan 8.230 nan 0.000 0.492 409 I N 2.699 123.465 120.570 0.325 0.000 2.828 409 I HA -0.001 4.168 4.170 -0.001 0.000 0.292 409 I C 1.087 177.204 176.117 0.001 0.000 1.206 409 I CA 0.863 62.245 61.300 0.136 0.000 1.420 409 I CB 0.152 38.135 38.000 -0.028 0.000 1.368 409 I HN 0.449 nan 8.210 nan 0.000 0.556 410 K N 2.370 122.717 120.400 -0.088 0.000 3.500 410 K HA -0.219 4.101 4.320 -0.001 0.000 0.313 410 K C 0.607 177.145 176.600 -0.103 0.000 1.338 410 K CA 1.021 57.157 56.287 -0.251 0.000 0.963 410 K CB -1.798 30.249 32.500 -0.756 0.000 1.267 410 K HN 0.790 nan 8.250 nan 0.000 0.448 411 C N 0.003 119.289 119.300 -0.023 0.000 2.877 411 C HA 0.139 4.599 4.460 -0.001 0.000 0.273 411 C C 1.109 175.957 174.990 -0.235 0.000 1.717 411 C CA 0.272 59.205 59.018 -0.142 0.000 1.786 411 C CB -0.011 27.736 27.740 0.013 0.000 1.687 411 C HN 0.574 nan 8.230 nan 0.000 0.748 412 K N -0.033 120.342 120.400 -0.041 0.000 3.619 412 K HA -0.212 4.107 4.320 -0.001 0.000 0.275 412 K C -0.005 176.553 176.600 -0.069 0.000 0.993 412 K CA -0.007 56.279 56.287 -0.001 0.000 0.787 412 K CB -1.305 31.187 32.500 -0.014 0.000 1.431 412 K HN 0.684 nan 8.250 nan 0.000 0.451 413 Y N 0.212 120.500 120.300 -0.020 0.000 2.224 413 Y HA -0.254 4.295 4.550 -0.001 0.000 0.289 413 Y C 2.261 178.116 175.900 -0.075 0.000 1.146 413 Y CA 2.032 60.108 58.100 -0.041 0.000 1.182 413 Y CB -0.119 38.316 38.460 -0.042 0.000 0.983 413 Y HN 0.745 nan 8.280 nan 0.000 0.524 414 T N -4.181 110.405 114.554 0.054 0.000 6.387 414 T HA -0.314 4.035 4.350 -0.001 0.000 0.290 414 T C 0.718 175.345 174.700 -0.121 0.000 1.901 414 T CA 1.000 63.049 62.100 -0.084 0.000 3.035 414 T CB -2.037 66.780 68.868 -0.084 0.000 1.917 414 T HN 0.490 nan 8.240 nan 0.000 1.121 415 D N 0.797 121.158 120.400 -0.065 0.000 2.218 415 D HA -0.074 4.566 4.640 -0.001 0.000 0.204 415 D C 2.575 178.765 176.300 -0.182 0.000 0.976 415 D CA 1.613 55.555 54.000 -0.096 0.000 0.853 415 D CB -0.407 40.353 40.800 -0.066 0.000 0.939 415 D HN 0.984 nan 8.370 nan 0.000 0.481 416 C N 0.516 119.649 119.300 -0.277 0.000 2.422 416 C HA -0.065 4.395 4.460 -0.001 0.000 0.279 416 C C 2.873 177.536 174.990 -0.545 0.000 1.305 416 C CA 0.585 59.354 59.018 -0.416 0.000 1.757 416 C CB -1.510 25.882 27.740 -0.579 0.000 1.962 416 C HN 0.248 nan 8.230 nan 0.000 0.499 417 V N -0.009 119.573 119.914 -0.553 0.000 2.626 417 V HA -0.087 4.032 4.120 -0.001 0.000 0.252 417 V C 2.423 178.416 176.094 -0.167 0.000 1.067 417 V CA 2.311 64.368 62.300 -0.404 0.000 1.081 417 V CB -1.039 30.617 31.823 -0.278 0.000 0.686 417 V HN 0.505 nan 8.190 nan 0.000 0.468 418 E N 0.436 120.549 120.200 -0.144 0.000 2.118 418 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 418 E C 2.036 178.598 176.600 -0.063 0.000 0.992 418 E CA 1.682 58.031 56.400 -0.085 0.000 0.804 418 E CB -0.281 29.375 29.700 -0.074 0.000 0.741 418 E HN 0.493 nan 8.360 nan 0.000 0.458 419 V N -0.328 119.543 119.914 -0.073 0.000 3.541 419 V HA 0.024 4.144 4.120 -0.001 0.000 0.267 419 V C 0.392 176.477 176.094 -0.015 0.000 1.213 419 V CA 0.053 62.325 62.300 -0.048 0.000 1.149 419 V CB 0.021 31.805 31.823 -0.066 0.000 0.822 419 V HN 0.342 nan 8.190 nan 0.000 0.462 420 C N 3.724 123.037 119.300 0.022 0.000 2.624 420 C HA 0.294 4.754 4.460 -0.001 0.000 0.397 420 C C 0.220 175.234 174.990 0.039 0.000 1.331 420 C CA -1.037 58.032 59.018 0.085 0.000 1.716 420 C CB 0.539 28.425 27.740 0.244 0.000 2.452 420 C HN 0.507 nan 8.230 nan 0.000 0.586 421 P HA -0.079 nan 4.420 nan 0.000 0.221 421 P C 0.900 178.206 177.300 0.010 0.000 1.150 421 P CA 1.681 64.785 63.100 0.006 0.000 0.800 421 P CB -0.117 31.581 31.700 -0.004 0.000 0.787 422 V N -4.926 114.998 119.914 0.016 0.000 3.578 422 V HA 0.283 4.402 4.120 -0.001 0.000 0.290 422 V C -0.208 175.893 176.094 0.012 0.000 1.376 422 V CA -0.198 62.108 62.300 0.010 0.000 1.083 422 V CB -1.156 30.669 31.823 0.003 0.000 0.911 422 V HN -0.089 nan 8.190 nan 0.000 0.433 423 D N 1.412 121.830 120.400 0.030 0.000 2.812 423 D HA -0.185 4.454 4.640 -0.001 0.000 0.237 423 D C 0.659 176.945 176.300 -0.023 0.000 1.162 423 D CA 1.247 55.263 54.000 0.026 0.000 0.740 423 D CB -1.279 39.517 40.800 -0.007 0.000 1.000 423 D HN 0.945 nan 8.370 nan 0.000 0.416 424 C N -0.736 118.547 119.300 -0.028 0.000 2.470 424 C HA 0.539 4.999 4.460 -0.001 0.000 0.311 424 C C 0.520 175.367 174.990 -0.239 0.000 1.387 424 C CA -1.073 57.910 59.018 -0.057 0.000 1.783 424 C CB -1.425 26.308 27.740 -0.011 0.000 2.416 424 C HN 0.168 nan 8.230 nan 0.000 0.558 425 F N 1.209 121.045 119.950 -0.190 0.000 2.404 425 F HA 0.598 5.125 4.527 -0.001 0.000 0.339 425 F C 0.054 175.588 175.800 -0.443 0.000 1.105 425 F CA -0.317 57.597 58.000 -0.143 0.000 1.087 425 F CB 0.840 39.779 39.000 -0.100 0.000 1.143 425 F HN 0.183 nan 8.300 nan 0.000 0.491 426 Y N 1.103 121.557 120.300 0.257 0.000 2.376 426 Y HA 0.309 4.858 4.550 -0.001 0.000 0.340 426 Y C -0.165 175.916 175.900 0.302 0.000 0.965 426 Y CA -1.088 57.173 58.100 0.269 0.000 1.078 426 Y CB 1.677 40.314 38.460 0.295 0.000 1.193 426 Y HN 0.490 nan 8.280 nan 0.000 0.452 427 E N 1.868 122.202 120.200 0.222 0.000 2.197 427 E HA 0.594 4.944 4.350 -0.001 0.000 0.281 427 E C -0.338 175.908 176.600 -0.590 0.000 0.995 427 E CA -0.459 55.896 56.400 -0.074 0.000 0.808 427 E CB 1.052 30.695 29.700 -0.096 0.000 1.093 427 E HN 0.910 nan 8.360 nan 0.000 0.394 428 G N 3.466 111.604 108.800 -1.104 0.000 2.820 428 G HA2 0.323 4.283 3.960 -0.001 0.000 0.291 428 G HA3 0.323 4.283 3.960 -0.001 0.000 0.291 428 G C -2.087 172.402 174.900 -0.686 0.000 1.323 428 G CA -1.262 42.743 45.100 -1.825 0.000 1.055 428 G HN 0.397 nan 8.290 nan 0.000 0.520 429 P HA -0.054 nan 4.420 nan 0.000 0.215 429 P C 0.773 178.000 177.300 -0.122 0.000 1.153 429 P CA 1.449 64.431 63.100 -0.198 0.000 0.853 429 P CB 0.229 31.861 31.700 -0.113 0.000 0.788 430 N N -2.878 115.788 118.700 -0.056 0.000 2.377 430 N HA 0.169 4.909 4.740 -0.001 0.000 0.259 430 N C -0.753 174.861 175.510 0.173 0.000 1.332 430 N CA -0.522 52.531 53.050 0.005 0.000 0.877 430 N CB -0.308 38.157 38.487 -0.037 0.000 1.299 430 N HN 0.003 nan 8.380 nan 0.000 0.501 431 F N -0.086 119.854 119.950 -0.018 0.000 2.703 431 F HA 0.629 5.155 4.527 -0.001 0.000 0.308 431 F C -2.208 173.688 175.800 0.160 0.000 1.126 431 F CA -1.194 56.889 58.000 0.139 0.000 0.959 431 F CB 0.970 40.157 39.000 0.311 0.000 1.297 431 F HN -0.127 nan 8.300 nan 0.000 0.441 432 L N 4.050 125.133 121.223 -0.233 0.000 2.341 432 L HA 0.887 5.227 4.340 -0.001 0.000 0.267 432 L C -0.769 175.922 176.870 -0.298 0.000 1.009 432 L CA -0.879 53.907 54.840 -0.090 0.000 0.819 432 L CB 2.130 44.227 42.059 0.063 0.000 1.323 432 L HN 0.556 nan 8.230 nan 0.000 0.425 433 V N -0.918 119.058 119.914 0.103 0.000 3.141 433 V HA 0.672 4.792 4.120 -0.001 0.000 0.312 433 V C -0.509 175.642 176.094 0.096 0.000 1.157 433 V CA -0.856 61.468 62.300 0.039 0.000 1.041 433 V CB 2.115 33.986 31.823 0.081 0.000 1.071 433 V HN 0.522 nan 8.190 nan 0.000 0.441 434 I N 1.598 122.156 120.570 -0.020 0.000 2.404 434 I HA 0.397 4.566 4.170 -0.001 0.000 0.293 434 I C -0.574 175.549 176.117 0.009 0.000 0.992 434 I CA -0.576 60.614 61.300 -0.183 0.000 1.149 434 I CB 1.453 39.314 38.000 -0.231 0.000 1.315 434 I HN 0.781 nan 8.210 nan 0.000 0.446 435 H N 8.925 128.008 119.070 0.021 0.000 2.782 435 H HA 0.224 4.780 4.556 -0.001 0.000 0.285 435 H C -1.890 173.436 175.328 -0.004 0.000 1.093 435 H CA -2.369 53.696 56.048 0.029 0.000 1.410 435 H CB 1.394 31.224 29.762 0.113 0.000 1.439 435 H HN 0.345 nan 8.280 nan 0.000 0.469 436 P HA -0.132 nan 4.420 nan 0.000 0.220 436 P C 0.676 178.074 177.300 0.163 0.000 1.148 436 P CA 0.904 64.081 63.100 0.129 0.000 0.803 436 P CB 0.709 32.429 31.700 0.035 0.000 0.782 437 D N 0.350 120.914 120.400 0.273 0.000 2.149 437 D HA -0.098 4.542 4.640 -0.001 0.000 0.201 437 D C 1.910 178.229 176.300 0.032 0.000 0.972 437 D CA 1.038 55.111 54.000 0.121 0.000 0.835 437 D CB -0.305 40.549 40.800 0.089 0.000 0.966 437 D HN 0.361 nan 8.370 nan 0.000 0.476 438 E N -0.142 120.057 120.200 -0.002 0.000 2.299 438 E HA -0.010 4.339 4.350 -0.001 0.000 0.193 438 E C 0.795 177.403 176.600 0.013 0.000 0.998 438 E CA -0.114 56.264 56.400 -0.037 0.000 0.851 438 E CB 0.290 29.940 29.700 -0.084 0.000 0.795 438 E HN 0.105 nan 8.360 nan 0.000 0.492 439 C N 1.291 120.618 119.300 0.045 0.000 2.637 439 C HA 0.073 4.532 4.460 -0.001 0.000 0.418 439 C C 1.479 176.501 174.990 0.054 0.000 1.319 439 C CA -0.284 58.756 59.018 0.037 0.000 1.949 439 C CB -0.485 27.298 27.740 0.071 0.000 2.639 439 C HN 0.368 nan 8.230 nan 0.000 0.594 440 N N 1.068 119.788 118.700 0.035 0.000 2.085 440 N HA 0.046 4.786 4.740 -0.001 0.000 0.191 440 N C -0.288 175.267 175.510 0.074 0.000 1.058 440 N CA 1.685 54.755 53.050 0.034 0.000 0.849 440 N CB 0.112 38.600 38.487 0.001 0.000 1.038 440 N HN 0.874 nan 8.380 nan 0.000 0.434 441 D N -2.795 117.657 120.400 0.087 0.000 3.125 441 D HA -0.099 4.541 4.640 -0.001 0.000 0.175 441 D C 0.299 176.679 176.300 0.133 0.000 0.942 441 D CA 0.272 54.421 54.000 0.250 0.000 0.861 441 D CB -1.595 39.367 40.800 0.270 0.000 1.031 441 D HN 0.486 nan 8.370 nan 0.000 0.439 442 C N -0.312 118.956 119.300 -0.054 0.000 2.504 442 C HA 0.684 5.144 4.460 -0.001 0.000 0.279 442 C C 2.077 176.965 174.990 -0.170 0.000 1.358 442 C CA 1.327 60.297 59.018 -0.080 0.000 1.747 442 C CB -0.356 27.337 27.740 -0.079 0.000 2.037 442 C HN 1.235 nan 8.230 nan 0.000 0.503 443 A N 0.207 122.751 122.820 -0.461 0.000 3.021 443 A HA -0.172 4.147 4.320 -0.001 0.000 0.257 443 A C 0.946 178.310 177.584 -0.367 0.000 1.277 443 A CA 1.174 52.819 52.037 -0.654 0.000 1.012 443 A CB -2.219 16.683 19.000 -0.163 0.000 1.147 443 A HN 0.650 nan 8.150 nan 0.000 0.861 444 L N -0.331 120.733 121.223 -0.265 0.000 2.376 444 L HA -0.063 4.277 4.340 -0.001 0.000 0.219 444 L C 2.594 179.383 176.870 -0.135 0.000 1.133 444 L CA 2.173 56.923 54.840 -0.151 0.000 0.816 444 L CB -0.806 41.192 42.059 -0.101 0.000 0.933 444 L HN 1.034 nan 8.230 nan 0.000 0.449 445 C N -2.001 117.204 119.300 -0.159 0.000 2.512 445 C HA 0.056 4.515 4.460 -0.001 0.000 0.276 445 C C 2.408 177.346 174.990 -0.087 0.000 1.368 445 C CA 0.247 59.214 59.018 -0.086 0.000 1.755 445 C CB -1.016 26.763 27.740 0.065 0.000 2.008 445 C HN 0.652 nan 8.230 nan 0.000 0.511 446 E N 2.766 122.902 120.200 -0.107 0.000 2.274 446 E HA -0.018 4.331 4.350 -0.001 0.000 0.194 446 E C -0.715 175.840 176.600 -0.074 0.000 0.996 446 E CA 0.966 57.339 56.400 -0.046 0.000 0.840 446 E CB -1.347 28.397 29.700 0.073 0.000 0.772 446 E HN 0.448 nan 8.360 nan 0.000 0.491 447 P HA -0.111 nan 4.420 nan 0.000 0.220 447 P C 0.847 178.088 177.300 -0.099 0.000 1.148 447 P CA 1.014 64.068 63.100 -0.078 0.000 0.803 447 P CB 0.142 31.806 31.700 -0.060 0.000 0.782 448 E N -1.137 119.000 120.200 -0.106 0.000 2.358 448 E HA -0.055 4.295 4.350 -0.001 0.000 0.195 448 E C 0.570 177.073 176.600 -0.161 0.000 1.010 448 E CA 0.214 56.541 56.400 -0.122 0.000 0.856 448 E CB -0.907 28.721 29.700 -0.120 0.000 0.795 448 E HN 0.185 nan 8.360 nan 0.000 0.504 449 C N 2.997 122.196 119.300 -0.170 0.000 2.540 449 C HA 0.165 4.624 4.460 -0.001 0.000 0.377 449 C C -1.206 173.578 174.990 -0.342 0.000 1.274 449 C CA -1.692 57.193 59.018 -0.223 0.000 1.718 449 C CB 0.095 27.744 27.740 -0.153 0.000 2.391 449 C HN 0.071 nan 8.230 nan 0.000 0.565 450 P HA -0.049 nan 4.420 nan 0.000 0.220 450 P C 1.080 178.020 177.300 -0.599 0.000 1.148 450 P CA 1.583 64.240 63.100 -0.739 0.000 0.803 450 P CB 0.118 31.070 31.700 -1.247 0.000 0.782 451 A N -1.268 121.206 122.820 -0.578 0.000 2.251 451 A HA -0.017 4.302 4.320 -0.001 0.000 0.209 451 A C 0.687 178.228 177.584 -0.073 0.000 1.187 451 A CA 0.229 52.195 52.037 -0.118 0.000 0.823 451 A CB -0.715 18.390 19.000 0.175 0.000 0.846 451 A HN -0.023 nan 8.150 nan 0.000 0.486 452 Q N -1.971 117.739 119.800 -0.151 0.000 2.416 452 Q HA -0.270 4.069 4.340 -0.001 0.000 0.319 452 Q C 0.805 176.702 176.000 -0.172 0.000 1.318 452 Q CA 0.837 56.542 55.803 -0.163 0.000 0.915 452 Q CB -2.115 26.545 28.738 -0.131 0.000 1.184 452 Q HN 0.848 nan 8.270 nan 0.000 0.444 453 A N -0.672 122.088 122.820 -0.099 0.000 2.348 453 A HA 0.287 4.607 4.320 -0.001 0.000 0.224 453 A C 0.796 178.357 177.584 -0.039 0.000 1.227 453 A CA -0.188 51.846 52.037 -0.006 0.000 0.885 453 A CB 0.600 19.666 19.000 0.111 0.000 0.933 453 A HN 0.369 nan 8.150 nan 0.000 0.506 454 I N 0.340 120.813 120.570 -0.162 0.000 2.396 454 I HA 0.441 4.611 4.170 -0.001 0.000 0.292 454 I C -0.887 175.078 176.117 -0.254 0.000 0.999 454 I CA -0.171 61.125 61.300 -0.007 0.000 1.310 454 I CB 1.118 39.188 38.000 0.117 0.000 1.404 454 I HN 0.124 nan 8.210 nan 0.000 0.496 455 F N 2.720 122.767 119.950 0.162 0.000 2.599 455 F HA 0.298 4.824 4.527 -0.001 0.000 0.311 455 F C 0.484 176.132 175.800 -0.253 0.000 1.076 455 F CA -0.729 57.287 58.000 0.028 0.000 0.937 455 F CB 1.846 40.829 39.000 -0.029 0.000 1.282 455 F HN 0.258 nan 8.300 nan 0.000 0.460 456 S N 0.801 116.252 115.700 -0.414 0.000 2.562 456 S HA 0.022 4.492 4.470 -0.001 0.000 0.281 456 S C 1.242 175.626 174.600 -0.360 0.000 1.333 456 S CA -0.202 57.387 58.200 -1.018 0.000 1.052 456 S CB 0.757 63.526 63.200 -0.718 0.000 0.884 456 S HN 0.849 nan 8.310 nan 0.000 0.506 457 E N 2.180 122.193 120.200 -0.311 0.000 2.118 457 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 457 E C 0.917 177.465 176.600 -0.087 0.000 0.992 457 E CA 1.984 58.312 56.400 -0.120 0.000 0.804 457 E CB -0.200 29.450 29.700 -0.082 0.000 0.741 457 E HN 0.937 nan 8.360 nan 0.000 0.458 458 D N -0.805 119.535 120.400 -0.101 0.000 2.363 458 D HA -0.086 4.554 4.640 -0.001 0.000 0.226 458 D C 0.879 177.143 176.300 -0.060 0.000 1.020 458 D CA 0.540 54.499 54.000 -0.067 0.000 0.892 458 D CB 0.113 40.879 40.800 -0.056 0.000 0.900 458 D HN 0.236 nan 8.370 nan 0.000 0.531 459 E N -0.152 120.010 120.200 -0.063 0.000 2.676 459 E HA 0.134 4.483 4.350 -0.001 0.000 0.222 459 E C -0.374 176.144 176.600 -0.136 0.000 0.968 459 E CA -0.244 56.140 56.400 -0.026 0.000 1.090 459 E CB 1.354 31.102 29.700 0.080 0.000 1.066 459 E HN 0.064 nan 8.360 nan 0.000 0.496 460 V N 3.811 123.608 119.914 -0.196 0.000 2.617 460 V HA -0.011 4.109 4.120 -0.001 0.000 0.304 460 V C -2.042 173.817 176.094 -0.392 0.000 1.040 460 V CA -0.757 61.301 62.300 -0.403 0.000 1.149 460 V CB 0.032 31.761 31.823 -0.156 0.000 0.914 460 V HN 0.057 nan 8.190 nan 0.000 0.487 461 P HA 0.041 nan 4.420 nan 0.000 0.269 461 P C 0.897 178.102 177.300 -0.157 0.000 1.209 461 P CA -0.138 62.778 63.100 -0.305 0.000 0.776 461 P CB 0.558 32.066 31.700 -0.321 0.000 0.876 462 E N 2.609 122.753 120.200 -0.094 0.000 2.097 462 E HA -0.255 4.094 4.350 -0.001 0.000 0.196 462 E C 0.830 177.414 176.600 -0.027 0.000 1.000 462 E CA 1.747 58.116 56.400 -0.052 0.000 0.804 462 E CB -0.303 29.377 29.700 -0.035 0.000 0.740 462 E HN 0.532 nan 8.360 nan 0.000 0.454 463 D N -0.933 119.455 120.400 -0.021 0.000 2.352 463 D HA -0.113 4.527 4.640 -0.001 0.000 0.232 463 D C 1.280 177.615 176.300 0.058 0.000 1.055 463 D CA 0.234 54.242 54.000 0.014 0.000 0.891 463 D CB -0.193 40.617 40.800 0.016 0.000 0.897 463 D HN 0.273 nan 8.370 nan 0.000 0.529 464 M N -0.233 119.398 119.600 0.051 0.000 2.504 464 M HA 0.101 4.581 4.480 -0.001 0.000 0.370 464 M C 1.041 177.475 176.300 0.225 0.000 1.110 464 M CA -0.328 55.090 55.300 0.198 0.000 0.938 464 M CB 1.030 33.657 32.600 0.046 0.000 1.460 464 M HN -0.199 nan 8.290 nan 0.000 0.535 465 Q N 1.078 120.928 119.800 0.084 0.000 2.181 465 Q HA -0.186 4.153 4.340 -0.001 0.000 0.205 465 Q C 1.226 177.255 176.000 0.047 0.000 0.980 465 Q CA 1.660 57.493 55.803 0.049 0.000 0.862 465 Q CB -0.173 28.567 28.738 0.003 0.000 0.905 465 Q HN 0.589 nan 8.270 nan 0.000 0.429 466 E N -0.127 120.079 120.200 0.010 0.000 2.267 466 E HA -0.154 4.196 4.350 -0.001 0.000 0.197 466 E C 1.428 177.922 176.600 -0.177 0.000 0.998 466 E CA 0.801 57.129 56.400 -0.119 0.000 0.830 466 E CB -0.660 28.892 29.700 -0.246 0.000 0.751 466 E HN 0.343 nan 8.360 nan 0.000 0.491 467 F N 0.163 120.129 119.950 0.026 0.000 2.604 467 F HA 0.094 4.620 4.527 -0.001 0.000 0.298 467 F C 1.733 177.576 175.800 0.071 0.000 1.131 467 F CA 0.428 58.479 58.000 0.085 0.000 1.457 467 F CB -0.173 38.918 39.000 0.152 0.000 1.095 467 F HN -0.014 nan 8.300 nan 0.000 0.574 468 I N -0.582 120.080 120.570 0.153 0.000 2.193 468 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 468 I C 2.558 178.690 176.117 0.026 0.000 1.084 468 I CA 1.292 62.643 61.300 0.086 0.000 1.365 468 I CB -0.535 37.490 38.000 0.042 0.000 1.064 468 I HN 0.097 nan 8.210 nan 0.000 0.410 469 Q N 0.958 120.749 119.800 -0.015 0.000 2.167 469 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 469 Q C 2.422 178.376 176.000 -0.076 0.000 0.970 469 Q CA 1.230 57.001 55.803 -0.053 0.000 0.855 469 Q CB 0.084 28.780 28.738 -0.069 0.000 0.911 469 Q HN 0.518 nan 8.270 nan 0.000 0.438 470 L N 0.684 121.859 121.223 -0.080 0.000 2.042 470 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 470 L C 2.047 178.891 176.870 -0.043 0.000 1.076 470 L CA 1.358 56.140 54.840 -0.097 0.000 0.749 470 L CB -0.466 41.514 42.059 -0.131 0.000 0.893 470 L HN 0.418 nan 8.230 nan 0.000 0.432 471 N N -0.504 118.226 118.700 0.049 0.000 2.188 471 N HA -0.160 4.579 4.740 -0.001 0.000 0.184 471 N C 1.804 177.253 175.510 -0.103 0.000 1.018 471 N CA 1.190 54.261 53.050 0.034 0.000 0.858 471 N CB 0.040 38.583 38.487 0.093 0.000 0.989 471 N HN 0.340 nan 8.380 nan 0.000 0.426 472 A N 1.993 124.743 122.820 -0.117 0.000 1.883 472 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 472 A C 2.094 179.528 177.584 -0.250 0.000 1.186 472 A CA 1.266 53.185 52.037 -0.197 0.000 0.624 472 A CB -0.317 18.604 19.000 -0.130 0.000 0.822 472 A HN 0.189 nan 8.150 nan 0.000 0.444 473 E N 0.055 120.130 120.200 -0.208 0.000 2.031 473 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 473 E C 2.045 178.461 176.600 -0.307 0.000 0.994 473 E CA 1.131 57.394 56.400 -0.228 0.000 0.800 473 E CB -0.493 29.088 29.700 -0.197 0.000 0.752 473 E HN 0.661 nan 8.360 nan 0.000 0.447 474 L N 0.530 121.518 121.223 -0.392 0.000 2.376 474 L HA -0.029 4.311 4.340 -0.001 0.000 0.219 474 L C 2.381 178.965 176.870 -0.478 0.000 1.133 474 L CA 0.537 54.983 54.840 -0.656 0.000 0.816 474 L CB -0.377 41.053 42.059 -1.049 0.000 0.933 474 L HN 0.036 nan 8.230 nan 0.000 0.449 475 A N -0.243 122.365 122.820 -0.354 0.000 2.015 475 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 475 A C 2.142 179.408 177.584 -0.530 0.000 1.163 475 A CA 1.125 52.913 52.037 -0.414 0.000 0.646 475 A CB -0.174 18.473 19.000 -0.588 0.000 0.806 475 A HN 0.297 nan 8.150 nan 0.000 0.448 476 E N -0.199 119.769 120.200 -0.388 0.000 2.204 476 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 476 E C 2.007 178.524 176.600 -0.140 0.000 0.989 476 E CA 1.660 57.918 56.400 -0.237 0.000 0.824 476 E CB -0.275 29.313 29.700 -0.187 0.000 0.756 476 E HN 0.679 nan 8.360 nan 0.000 0.477 477 V N -4.090 115.744 119.914 -0.133 0.000 3.523 477 V HA 0.210 4.329 4.120 -0.001 0.000 0.255 477 V C 0.651 176.876 176.094 0.219 0.000 1.226 477 V CA -0.382 61.916 62.300 -0.004 0.000 1.092 477 V CB -0.146 31.640 31.823 -0.063 0.000 0.817 477 V HN -0.046 nan 8.190 nan 0.000 0.458 478 W N 2.534 123.864 121.300 0.050 0.000 2.303 478 W HA 0.597 5.256 4.660 -0.001 0.000 0.334 478 W C -2.277 174.393 176.519 0.251 0.000 1.197 478 W CA -2.886 54.542 57.345 0.140 0.000 1.262 478 W CB 0.063 29.626 29.460 0.172 0.000 1.153 478 W HN 0.050 nan 8.180 nan 0.000 0.596 479 P HA -0.046 nan 4.420 nan 0.000 0.272 479 P C -0.163 177.338 177.300 0.335 0.000 1.223 479 P CA -0.126 63.160 63.100 0.310 0.000 0.784 479 P CB 0.875 32.663 31.700 0.148 0.000 0.923 480 N N 1.650 120.479 118.700 0.214 0.000 2.492 480 N HA 0.151 4.891 4.740 -0.001 0.000 0.260 480 N C -0.590 174.842 175.510 -0.130 0.000 1.215 480 N CA -0.332 52.598 53.050 -0.200 0.000 0.923 480 N CB 0.330 38.739 38.487 -0.130 0.000 1.092 480 N HN 0.396 nan 8.380 nan 0.000 0.448 481 I N 2.822 123.287 120.570 -0.175 0.000 2.418 481 I HA 0.157 4.326 4.170 -0.001 0.000 0.287 481 I C 0.819 176.893 176.117 -0.072 0.000 1.008 481 I CA -0.308 60.943 61.300 -0.082 0.000 1.104 481 I CB 1.538 39.505 38.000 -0.055 0.000 1.264 481 I HN 0.714 nan 8.210 nan 0.000 0.438 482 T N 1.629 116.150 114.554 -0.055 0.000 3.003 482 T HA 0.365 4.715 4.350 -0.001 0.000 0.261 482 T C 0.346 175.018 174.700 -0.045 0.000 1.003 482 T CA -0.202 61.873 62.100 -0.043 0.000 0.917 482 T CB 0.114 68.963 68.868 -0.033 0.000 1.084 482 T HN 0.558 nan 8.240 nan 0.000 0.522 483 E N 1.382 121.552 120.200 -0.050 0.000 2.212 483 E HA 0.386 4.735 4.350 -0.001 0.000 0.268 483 E C -0.848 175.715 176.600 -0.062 0.000 0.902 483 E CA -0.903 55.467 56.400 -0.050 0.000 0.779 483 E CB 2.217 31.894 29.700 -0.038 0.000 1.172 483 E HN 0.154 nan 8.360 nan 0.000 0.409 484 K N 2.973 123.335 120.400 -0.064 0.000 2.436 484 K HA -0.005 4.315 4.320 -0.001 0.000 0.275 484 K C -0.049 176.521 176.600 -0.050 0.000 0.999 484 K CA 0.505 56.753 56.287 -0.065 0.000 0.980 484 K CB 0.505 32.972 32.500 -0.054 0.000 0.919 484 K HN 0.513 nan 8.250 nan 0.000 0.484 485 K N 2.186 122.556 120.400 -0.049 0.000 2.197 485 K HA 0.295 4.614 4.320 -0.001 0.000 0.247 485 K C -0.907 175.671 176.600 -0.037 0.000 1.077 485 K CA -0.939 55.323 56.287 -0.041 0.000 0.882 485 K CB 0.587 33.059 32.500 -0.046 0.000 1.396 485 K HN 0.372 nan 8.250 nan 0.000 0.482 486 D N 2.168 122.546 120.400 -0.037 0.000 2.399 486 D HA 0.202 4.842 4.640 -0.001 0.000 0.241 486 D C -2.038 174.227 176.300 -0.058 0.000 1.133 486 D CA -0.703 53.275 54.000 -0.038 0.000 0.890 486 D CB 0.870 41.649 40.800 -0.035 0.000 1.201 486 D HN 0.239 nan 8.370 nan 0.000 0.432 487 P HA 0.060 nan 4.420 nan 0.000 0.270 487 P C 0.093 177.317 177.300 -0.125 0.000 1.223 487 P CA -0.272 62.736 63.100 -0.152 0.000 0.785 487 P CB 0.651 32.208 31.700 -0.238 0.000 0.923 488 L N 3.044 124.181 121.223 -0.143 0.000 2.483 488 L HA 0.031 4.371 4.340 -0.001 0.000 0.275 488 L C -1.112 175.719 176.870 -0.066 0.000 1.220 488 L CA -1.119 53.665 54.840 -0.093 0.000 0.833 488 L CB -0.049 41.952 42.059 -0.097 0.000 1.102 488 L HN 0.380 nan 8.230 nan 0.000 0.490 489 P HA -0.128 nan 4.420 nan 0.000 0.215 489 P C 0.150 177.455 177.300 0.008 0.000 1.157 489 P CA 1.170 64.263 63.100 -0.012 0.000 0.868 489 P CB 0.195 31.894 31.700 -0.001 0.000 0.788 490 D N -1.678 118.752 120.400 0.049 0.000 2.460 490 D HA 0.226 4.866 4.640 -0.001 0.000 0.229 490 D C 1.518 177.906 176.300 0.147 0.000 1.170 490 D CA -0.029 54.033 54.000 0.103 0.000 0.827 490 D CB -0.561 40.348 40.800 0.181 0.000 0.973 490 D HN -0.015 nan 8.370 nan 0.000 0.496 491 A N 0.835 123.676 122.820 0.034 0.000 1.948 491 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 491 A C 1.813 179.414 177.584 0.029 0.000 1.177 491 A CA 1.489 53.507 52.037 -0.032 0.000 0.636 491 A CB -0.189 18.645 19.000 -0.275 0.000 0.815 491 A HN 0.258 nan 8.150 nan 0.000 0.449 492 E N 0.155 120.372 120.200 0.029 0.000 2.479 492 E HA 0.038 4.387 4.350 -0.001 0.000 0.193 492 E C 0.624 177.240 176.600 0.027 0.000 1.049 492 E CA 0.688 57.124 56.400 0.061 0.000 0.870 492 E CB -0.260 29.478 29.700 0.064 0.000 0.944 492 E HN 0.513 nan 8.360 nan 0.000 0.492 493 D N 0.214 120.603 120.400 -0.017 0.000 2.194 493 D HA -0.086 4.553 4.640 -0.001 0.000 0.204 493 D C 0.697 176.846 176.300 -0.251 0.000 0.964 493 D CA 0.805 54.706 54.000 -0.165 0.000 0.846 493 D CB -0.205 40.420 40.800 -0.291 0.000 0.962 493 D HN 0.375 nan 8.370 nan 0.000 0.490 494 W N 1.257 122.546 121.300 -0.019 0.000 3.139 494 W HA 0.044 4.704 4.660 -0.001 0.000 0.260 494 W C 0.561 177.098 176.519 0.029 0.000 1.312 494 W CA -0.572 56.766 57.345 -0.011 0.000 1.606 494 W CB 0.245 29.682 29.460 -0.039 0.000 1.118 494 W HN -0.233 nan 8.180 nan 0.000 0.675 495 D N 0.209 120.739 120.400 0.217 0.000 2.346 495 D HA 0.233 4.872 4.640 -0.001 0.000 0.260 495 D C 1.234 177.623 176.300 0.149 0.000 1.252 495 D CA 1.577 55.704 54.000 0.211 0.000 0.895 495 D CB 0.609 41.549 40.800 0.234 0.000 1.097 495 D HN 0.284 nan 8.370 nan 0.000 0.489 496 G N 2.642 111.532 108.800 0.150 0.000 2.238 496 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 496 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 496 G C 0.407 175.370 174.900 0.105 0.000 0.996 496 G CA 0.022 45.186 45.100 0.107 0.000 0.632 496 G HN 0.576 nan 8.290 nan 0.000 0.503 497 V N 3.273 123.267 119.914 0.133 0.000 2.673 497 V HA 0.367 4.487 4.120 -0.001 0.000 0.303 497 V C 1.107 177.305 176.094 0.173 0.000 1.046 497 V CA 0.365 62.754 62.300 0.148 0.000 1.126 497 V CB 1.562 33.514 31.823 0.214 0.000 0.934 497 V HN 0.496 nan 8.190 nan 0.000 0.487 498 K N 3.803 124.290 120.400 0.145 0.000 2.090 498 K HA 0.402 4.722 4.320 -0.001 0.000 0.250 498 K C 0.796 177.499 176.600 0.172 0.000 1.004 498 K CA 0.427 56.797 56.287 0.139 0.000 0.919 498 K CB 1.144 33.706 32.500 0.105 0.000 1.045 498 K HN 1.075 nan 8.250 nan 0.000 0.471 499 G N 2.677 111.569 108.800 0.153 0.000 2.221 499 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.265 499 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.265 499 G C 0.413 175.419 174.900 0.177 0.000 1.041 499 G CA 0.741 45.929 45.100 0.147 0.000 0.807 499 G HN 0.770 nan 8.290 nan 0.000 0.502 500 K N -0.875 119.649 120.400 0.208 0.000 2.486 500 K HA 0.168 4.488 4.320 -0.001 0.000 0.194 500 K C 2.385 179.071 176.600 0.143 0.000 1.033 500 K CA 0.676 57.110 56.287 0.244 0.000 1.004 500 K CB 0.016 32.623 32.500 0.178 0.000 0.798 500 K HN 0.396 nan 8.250 nan 0.000 0.495 501 L N 2.321 123.613 121.223 0.115 0.000 2.187 501 L HA -0.225 4.114 4.340 -0.001 0.000 0.213 501 L C 2.225 179.057 176.870 -0.063 0.000 1.100 501 L CA 1.713 56.573 54.840 0.033 0.000 0.765 501 L CB -0.441 41.640 42.059 0.037 0.000 0.904 501 L HN 0.231 nan 8.230 nan 0.000 0.437 502 Q N -2.274 117.461 119.800 -0.107 0.000 2.364 502 Q HA -0.216 4.124 4.340 -0.001 0.000 0.207 502 Q C 1.248 177.048 176.000 -0.334 0.000 0.970 502 Q CA 1.919 57.586 55.803 -0.226 0.000 0.888 502 Q CB -0.645 27.924 28.738 -0.282 0.000 0.951 502 Q HN 0.621 nan 8.270 nan 0.000 0.469 503 H N -0.053 118.972 119.070 -0.075 0.000 2.539 503 H HA 0.223 4.779 4.556 -0.001 0.000 0.269 503 H C -0.103 175.161 175.328 -0.108 0.000 0.980 503 H CA -0.506 55.470 56.048 -0.120 0.000 1.152 503 H CB 0.396 30.013 29.762 -0.241 0.000 1.407 503 H HN 0.115 nan 8.280 nan 0.000 0.564 504 L N 2.602 123.813 121.223 -0.021 0.000 2.584 504 L HA -0.031 4.309 4.340 -0.001 0.000 0.272 504 L C -0.138 176.763 176.870 0.052 0.000 1.195 504 L CA 0.482 55.315 54.840 -0.011 0.000 0.920 504 L CB 0.355 42.368 42.059 -0.076 0.000 1.173 504 L HN 0.219 nan 8.230 nan 0.000 0.489 505 E N 5.430 125.694 120.200 0.106 0.000 2.191 505 E HA 0.356 4.705 4.350 -0.001 0.000 0.278 505 E C -0.508 176.260 176.600 0.280 0.000 0.972 505 E CA -0.815 55.663 56.400 0.129 0.000 0.804 505 E CB 1.613 31.355 29.700 0.070 0.000 1.110 505 E HN 0.550 nan 8.360 nan 0.000 0.394 506 R N 0.000 120.655 120.500 0.259 0.000 2.786 506 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 506 R CA 0.000 56.346 56.100 0.410 0.000 0.921 506 R CB 0.000 30.445 30.300 0.242 0.000 0.687 506 R HN 0.000 nan 8.270 nan 0.000 0.535