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 1sf8_1_H DATA FIRST_RESID 509 DATA SEQUENCE GSFIDRVKAL LGERVKDVRL THRLTDTPAI VSTDADEXST QXAKLFAAAG DATA SEQUENCE QKVPEVKYIF ELNPDHVLVK RAADTEDEAK FSEWVELLLD QALLAERGTL DATA SEQUENCE EDPNLFIRRX NQLLVS 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 509 G HA2 0.000 nan 3.960 nan 0.000 0.244 509 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 509 G C 0.000 174.947 174.900 0.079 0.000 0.946 509 G CA 0.000 45.144 45.100 0.073 0.000 0.502 510 S N 1.999 117.751 115.700 0.087 0.000 2.359 510 S HA -0.209 4.262 4.470 0.003 0.000 0.222 510 S C 2.055 176.730 174.600 0.125 0.000 1.038 510 S CA 2.375 60.624 58.200 0.081 0.000 1.051 510 S CB -0.391 62.852 63.200 0.072 0.000 0.944 510 S HN 0.948 nan 8.310 nan 0.000 0.433 511 F N 2.407 122.387 119.950 0.050 0.000 2.091 511 F HA -0.116 4.413 4.527 0.003 0.000 0.299 511 F C 1.922 177.804 175.800 0.137 0.000 1.103 511 F CA 1.503 59.567 58.000 0.108 0.000 1.228 511 F CB -0.543 38.519 39.000 0.104 0.000 0.984 511 F HN 0.217 nan 8.300 nan 0.000 0.477 512 I N 0.599 121.128 120.570 -0.069 0.000 2.179 512 I HA -0.280 3.892 4.170 0.003 0.000 0.242 512 I C 2.181 178.241 176.117 -0.095 0.000 1.088 512 I CA 1.554 62.757 61.300 -0.162 0.000 1.357 512 I CB -1.539 36.446 38.000 -0.025 0.000 1.051 512 I HN 0.161 nan 8.210 nan 0.000 0.409 513 D N 0.949 121.334 120.400 -0.025 0.000 2.116 513 D HA -0.202 4.440 4.640 0.003 0.000 0.193 513 D C 2.310 178.605 176.300 -0.009 0.000 0.998 513 D CA 1.324 55.319 54.000 -0.008 0.000 0.836 513 D CB -0.261 40.542 40.800 0.005 0.000 0.951 513 D HN 0.379 nan 8.370 nan 0.000 0.449 514 R N 0.371 120.864 120.500 -0.011 0.000 2.105 514 R HA -0.074 4.267 4.340 0.003 0.000 0.239 514 R C 2.456 178.834 176.300 0.130 0.000 1.135 514 R CA 0.684 56.792 56.100 0.014 0.000 0.967 514 R CB -0.355 29.896 30.300 -0.081 0.000 0.861 514 R HN 0.106 nan 8.270 nan 0.000 0.442 515 V N 1.351 121.294 119.914 0.048 0.000 2.453 515 V HA -0.195 3.927 4.120 0.003 0.000 0.247 515 V C 2.067 178.180 176.094 0.031 0.000 1.048 515 V CA 1.588 63.908 62.300 0.033 0.000 1.049 515 V CB -0.351 31.358 31.823 -0.190 0.000 0.672 515 V HN 0.277 nan 8.190 nan 0.000 0.457 516 K N 0.427 120.832 120.400 0.009 0.000 2.057 516 K HA -0.102 4.220 4.320 0.003 0.000 0.206 516 K C 2.365 178.978 176.600 0.021 0.000 1.050 516 K CA 1.426 57.723 56.287 0.016 0.000 0.935 516 K CB -0.424 32.082 32.500 0.010 0.000 0.715 516 K HN 0.454 nan 8.250 nan 0.000 0.439 517 A N 1.636 124.473 122.820 0.029 0.000 1.865 517 A HA -0.195 4.126 4.320 0.003 0.000 0.217 517 A C 2.161 179.770 177.584 0.042 0.000 1.191 517 A CA 1.461 53.516 52.037 0.030 0.000 0.623 517 A CB -0.707 18.310 19.000 0.028 0.000 0.826 517 A HN 0.281 nan 8.150 nan 0.000 0.444 518 L N -0.547 120.725 121.223 0.081 0.000 2.083 518 L HA -0.089 4.252 4.340 0.003 0.000 0.209 518 L C 2.098 178.983 176.870 0.024 0.000 1.083 518 L CA 1.715 56.607 54.840 0.087 0.000 0.752 518 L CB -0.199 41.969 42.059 0.181 0.000 0.899 518 L HN 0.407 nan 8.230 nan 0.000 0.433 519 L N -1.341 119.878 121.223 -0.006 0.000 2.375 519 L HA 0.275 4.617 4.340 0.003 0.000 0.215 519 L C 1.769 178.616 176.870 -0.039 0.000 1.108 519 L CA 0.282 55.089 54.840 -0.055 0.000 0.830 519 L CB -1.084 40.904 42.059 -0.119 0.000 0.959 519 L HN 0.498 nan 8.230 nan 0.000 0.457 520 G N 2.026 110.817 108.800 -0.016 0.000 2.634 520 G HA2 -0.438 3.524 3.960 0.003 0.000 0.309 520 G HA3 -0.438 3.524 3.960 0.003 0.000 0.309 520 G C 0.854 175.745 174.900 -0.016 0.000 1.265 520 G CA 0.734 45.827 45.100 -0.011 0.000 0.998 520 G HN 0.573 nan 8.290 nan 0.000 0.551 521 E N 0.936 121.127 120.200 -0.016 0.000 2.418 521 E HA 0.005 4.356 4.350 0.003 0.000 0.197 521 E C 2.293 178.883 176.600 -0.017 0.000 1.026 521 E CA 0.894 57.285 56.400 -0.015 0.000 0.862 521 E CB -0.134 29.557 29.700 -0.015 0.000 0.799 521 E HN 0.615 nan 8.360 nan 0.000 0.518 522 R N 0.290 120.772 120.500 -0.030 0.000 2.241 522 R HA 0.038 4.380 4.340 0.003 0.000 0.224 522 R C 0.092 176.380 176.300 -0.020 0.000 1.101 522 R CA 0.637 56.716 56.100 -0.035 0.000 0.995 522 R CB 0.247 30.502 30.300 -0.075 0.000 0.870 522 R HN 0.015 nan 8.270 nan 0.000 0.463 523 V N 0.217 120.118 119.914 -0.022 0.000 2.709 523 V HA 0.088 4.210 4.120 0.003 0.000 0.308 523 V C 0.636 176.747 176.094 0.028 0.000 1.062 523 V CA -0.908 61.399 62.300 0.013 0.000 0.901 523 V CB 2.090 33.893 31.823 -0.033 0.000 1.003 523 V HN 0.011 nan 8.190 nan 0.000 0.425 524 K N 2.259 122.687 120.400 0.047 0.000 2.097 524 K HA -0.056 4.266 4.320 0.003 0.000 0.205 524 K C 0.293 176.913 176.600 0.035 0.000 1.050 524 K CA 1.893 58.195 56.287 0.025 0.000 0.938 524 K CB 0.234 32.741 32.500 0.012 0.000 0.718 524 K HN 0.797 nan 8.250 nan 0.000 0.442 525 D N -1.851 118.588 120.400 0.064 0.000 2.653 525 D HA 0.238 4.879 4.640 0.003 0.000 0.258 525 D C -2.032 174.331 176.300 0.105 0.000 1.252 525 D CA -0.634 53.403 54.000 0.063 0.000 0.777 525 D CB 2.075 42.902 40.800 0.046 0.000 1.339 525 D HN -0.163 nan 8.370 nan 0.000 0.422 526 V N 2.157 122.122 119.914 0.085 0.000 2.525 526 V HA 0.668 4.789 4.120 0.003 0.000 0.299 526 V C -0.446 175.667 176.094 0.033 0.000 1.034 526 V CA -0.633 61.729 62.300 0.104 0.000 0.863 526 V CB 1.519 33.409 31.823 0.111 0.000 0.999 526 V HN 0.661 nan 8.190 nan 0.000 0.423 527 R N 4.505 125.005 120.500 -0.000 0.000 2.808 527 R HA 0.798 5.139 4.340 0.003 0.000 0.272 527 R C -1.708 174.560 176.300 -0.054 0.000 0.995 527 R CA -1.001 55.090 56.100 -0.015 0.000 0.917 527 R CB 2.015 32.316 30.300 0.002 0.000 1.217 527 R HN 0.471 nan 8.270 nan 0.000 0.471 528 L N 1.002 122.204 121.223 -0.035 0.000 2.334 528 L HA 0.463 4.805 4.340 0.003 0.000 0.277 528 L C 0.133 176.936 176.870 -0.112 0.000 1.075 528 L CA -0.402 54.392 54.840 -0.077 0.000 0.804 528 L CB 1.810 43.844 42.059 -0.041 0.000 1.174 528 L HN 0.784 nan 8.230 nan 0.000 0.438 529 T N -0.720 113.714 114.554 -0.201 0.000 2.906 529 T HA 0.408 4.760 4.350 0.003 0.000 0.295 529 T C -0.032 174.466 174.700 -0.336 0.000 1.075 529 T CA -0.351 61.651 62.100 -0.163 0.000 1.005 529 T CB 1.142 69.960 68.868 -0.085 0.000 1.136 529 T HN 0.666 nan 8.240 nan 0.000 0.498 530 H N 0.604 119.671 119.070 -0.005 0.000 3.046 530 H HA 0.276 4.834 4.556 0.003 0.000 0.262 530 H C 2.100 177.427 175.328 -0.001 0.000 1.044 530 H CA -0.030 56.017 56.048 -0.002 0.000 1.209 530 H CB 0.378 30.140 29.762 -0.000 0.000 1.507 530 H HN 0.507 nan 8.280 nan 0.000 0.507 531 R N 1.009 121.556 120.500 0.078 0.000 2.316 531 R HA -0.061 4.281 4.340 0.003 0.000 0.232 531 R C -0.158 176.159 176.300 0.029 0.000 1.137 531 R CA 0.708 56.837 56.100 0.049 0.000 1.012 531 R CB -0.486 29.832 30.300 0.030 0.000 0.859 531 R HN 0.202 nan 8.270 nan 0.000 0.474 532 L N 0.996 122.227 121.223 0.014 0.000 2.360 532 L HA 0.264 4.605 4.340 0.003 0.000 0.271 532 L C 1.216 178.105 176.870 0.032 0.000 1.057 532 L CA -0.449 54.398 54.840 0.011 0.000 0.803 532 L CB 1.870 43.919 42.059 -0.015 0.000 1.207 532 L HN 0.193 nan 8.230 nan 0.000 0.445 533 T N -3.213 111.366 114.554 0.041 0.000 3.478 533 T HA 0.031 4.383 4.350 0.003 0.000 0.223 533 T C 0.756 175.496 174.700 0.066 0.000 0.958 533 T CA 0.405 62.532 62.100 0.045 0.000 1.324 533 T CB -0.133 68.754 68.868 0.032 0.000 1.262 533 T HN 0.628 nan 8.240 nan 0.000 0.379 534 D N 1.174 121.620 120.400 0.076 0.000 2.388 534 D HA 0.252 4.894 4.640 0.003 0.000 0.221 534 D C 0.053 176.505 176.300 0.254 0.000 1.133 534 D CA -0.151 53.913 54.000 0.107 0.000 0.831 534 D CB -0.057 40.774 40.800 0.053 0.000 0.962 534 D HN 0.337 nan 8.370 nan 0.000 0.502 535 T N 1.368 116.042 114.554 0.200 0.000 2.856 535 T HA 0.364 4.715 4.350 0.003 0.000 0.283 535 T C -2.009 172.646 174.700 -0.075 0.000 1.008 535 T CA -1.641 60.497 62.100 0.064 0.000 0.997 535 T CB 2.627 71.503 68.868 0.012 0.000 0.992 535 T HN -0.160 nan 8.240 nan 0.000 0.454 536 P HA 0.296 nan 4.420 nan 0.000 0.224 536 P C -0.209 176.945 177.300 -0.243 0.000 1.159 536 P CA 0.162 62.986 63.100 -0.461 0.000 0.824 536 P CB 0.604 31.840 31.700 -0.774 0.000 0.833 537 A N -0.560 122.142 122.820 -0.197 0.000 2.594 537 A HA 0.728 5.050 4.320 0.003 0.000 0.295 537 A C -1.388 176.120 177.584 -0.126 0.000 1.071 537 A CA -0.466 51.440 52.037 -0.220 0.000 0.685 537 A CB 1.434 20.300 19.000 -0.223 0.000 1.285 537 A HN -0.030 nan 8.150 nan 0.000 0.405 538 I N 0.488 120.971 120.570 -0.146 0.000 3.004 538 I HA 0.619 4.791 4.170 0.003 0.000 0.305 538 I C -1.477 174.653 176.117 0.021 0.000 1.312 538 I CA -0.530 60.746 61.300 -0.040 0.000 0.992 538 I CB 2.141 40.116 38.000 -0.043 0.000 1.282 538 I HN 0.614 nan 8.210 nan 0.000 0.449 539 V N 4.202 124.150 119.914 0.055 0.000 2.864 539 V HA 0.852 4.974 4.120 0.003 0.000 0.314 539 V C -0.399 175.763 176.094 0.115 0.000 1.073 539 V CA -0.006 62.360 62.300 0.110 0.000 0.956 539 V CB 2.251 34.070 31.823 -0.007 0.000 1.023 539 V HN 0.987 nan 8.190 nan 0.000 0.435 540 S N 2.400 118.215 115.700 0.192 0.000 2.656 540 S HA 0.834 5.305 4.470 0.003 0.000 0.273 540 S C -0.713 174.003 174.600 0.193 0.000 1.168 540 S CA -0.237 58.067 58.200 0.174 0.000 0.817 540 S CB 2.094 65.349 63.200 0.092 0.000 1.146 540 S HN 1.253 nan 8.310 nan 0.000 0.475 541 T N -1.296 113.322 114.554 0.107 0.000 2.912 541 T HA 0.564 4.915 4.350 0.003 0.000 0.299 541 T C -1.451 173.255 174.700 0.009 0.000 1.052 541 T CA -0.765 61.349 62.100 0.024 0.000 0.996 541 T CB 1.252 70.089 68.868 -0.052 0.000 1.070 541 T HN 0.523 nan 8.240 nan 0.000 0.465 542 D N 1.684 122.079 120.400 -0.008 0.000 2.455 542 D HA 0.255 4.896 4.640 0.003 0.000 0.241 542 D C 1.513 177.808 176.300 -0.010 0.000 1.138 542 D CA 0.174 54.170 54.000 -0.005 0.000 0.877 542 D CB 1.306 42.099 40.800 -0.012 0.000 1.187 542 D HN 0.804 nan 8.370 nan 0.000 0.451 543 A N 3.196 126.015 122.820 -0.001 0.000 2.076 543 A HA -0.209 4.112 4.320 0.003 0.000 0.220 543 A C 1.401 178.982 177.584 -0.006 0.000 1.160 543 A CA 1.494 53.531 52.037 -0.000 0.000 0.653 543 A CB -0.125 18.878 19.000 0.005 0.000 0.801 543 A HN 0.635 nan 8.150 nan 0.000 0.455 544 D N -0.923 119.471 120.400 -0.011 0.000 2.349 544 D HA 0.083 4.725 4.640 0.003 0.000 0.214 544 D C 0.487 176.771 176.300 -0.026 0.000 1.063 544 D CA 0.092 54.084 54.000 -0.014 0.000 0.847 544 D CB 0.006 40.800 40.800 -0.010 0.000 0.933 544 D HN 0.577 nan 8.370 nan 0.000 0.513 548 T N 2.078 116.639 114.554 0.012 0.000 2.624 548 T HA -0.156 4.195 4.350 0.003 0.000 0.268 548 T C 1.130 175.862 174.700 0.053 0.000 1.041 548 T CA 2.208 64.346 62.100 0.064 0.000 1.159 548 T CB -0.666 68.292 68.868 0.151 0.000 0.863 548 T HN 0.827 nan 8.240 nan 0.000 0.434 552 K N 0.616 121.077 120.400 0.102 0.000 2.113 552 K HA -0.061 4.261 4.320 0.003 0.000 0.208 552 K C 1.697 178.366 176.600 0.115 0.000 1.047 552 K CA 1.783 58.127 56.287 0.095 0.000 0.928 552 K CB -0.374 32.165 32.500 0.066 0.000 0.716 552 K HN 0.532 nan 8.250 nan 0.000 0.446 553 L N -0.310 120.998 121.223 0.141 0.000 2.131 553 L HA -0.177 4.164 4.340 0.003 0.000 0.210 553 L C 2.155 179.061 176.870 0.062 0.000 1.092 553 L CA 0.997 55.889 54.840 0.087 0.000 0.759 553 L CB -0.337 41.763 42.059 0.068 0.000 0.903 553 L HN 0.082 nan 8.230 nan 0.000 0.435 554 F N -0.044 119.903 119.950 -0.004 0.000 2.102 554 F HA -0.219 4.310 4.527 0.003 0.000 0.298 554 F C 2.590 178.387 175.800 -0.004 0.000 1.105 554 F CA 1.278 59.275 58.000 -0.005 0.000 1.239 554 F CB -0.910 38.085 39.000 -0.009 0.000 0.991 554 F HN 0.013 nan 8.300 nan 0.000 0.474 555 A N 0.074 123.005 122.820 0.185 0.000 1.865 555 A HA -0.147 4.175 4.320 0.003 0.000 0.217 555 A C 2.399 180.012 177.584 0.047 0.000 1.191 555 A CA 2.036 54.130 52.037 0.096 0.000 0.623 555 A CB -1.464 17.581 19.000 0.076 0.000 0.826 555 A HN 0.315 nan 8.150 nan 0.000 0.444 556 A N -0.684 122.158 122.820 0.036 0.000 2.076 556 A HA 0.188 4.510 4.320 0.003 0.000 0.220 556 A C 2.101 179.674 177.584 -0.019 0.000 1.160 556 A CA 1.867 53.909 52.037 0.007 0.000 0.653 556 A CB -0.656 18.347 19.000 0.005 0.000 0.801 556 A HN 1.181 nan 8.150 nan 0.000 0.455 557 A N -1.675 121.119 122.820 -0.043 0.000 2.345 557 A HA 0.452 4.774 4.320 0.003 0.000 0.225 557 A C 1.541 179.096 177.584 -0.049 0.000 1.243 557 A CA 0.920 52.910 52.037 -0.080 0.000 0.875 557 A CB -0.915 17.977 19.000 -0.180 0.000 0.929 557 A HN 1.855 nan 8.150 nan 0.000 0.502 558 G N -0.354 108.438 108.800 -0.012 0.000 2.246 558 G HA2 -0.194 3.768 3.960 0.003 0.000 0.273 558 G HA3 -0.194 3.768 3.960 0.003 0.000 0.273 558 G C -0.178 174.733 174.900 0.019 0.000 1.055 558 G CA 0.314 45.417 45.100 0.004 0.000 0.851 558 G HN 0.499 nan 8.290 nan 0.000 0.500 559 Q N -0.644 119.185 119.800 0.049 0.000 2.297 559 Q HA 0.461 4.803 4.340 0.003 0.000 0.269 559 Q C 0.301 176.375 176.000 0.123 0.000 1.051 559 Q CA -0.928 54.933 55.803 0.098 0.000 0.869 559 Q CB 1.450 30.287 28.738 0.165 0.000 1.346 559 Q HN 0.416 nan 8.270 nan 0.000 0.457 560 K N 0.784 121.249 120.400 0.109 0.000 2.401 560 K HA 0.161 4.483 4.320 0.003 0.000 0.278 560 K C -0.615 176.031 176.600 0.077 0.000 1.018 560 K CA -0.188 56.142 56.287 0.070 0.000 0.981 560 K CB 0.549 33.075 32.500 0.043 0.000 0.933 560 K HN 0.312 nan 8.250 nan 0.000 0.477 561 V N 7.062 126.998 119.914 0.037 0.000 2.439 561 V HA 0.101 4.222 4.120 0.003 0.000 0.271 561 V C -1.930 174.104 176.094 -0.100 0.000 1.040 561 V CA -1.413 60.883 62.300 -0.007 0.000 1.002 561 V CB 0.408 32.234 31.823 0.004 0.000 1.000 561 V HN 0.823 nan 8.190 nan 0.000 0.477 562 P HA 0.097 nan 4.420 nan 0.000 0.268 562 P C 0.080 177.261 177.300 -0.198 0.000 1.205 562 P CA -0.219 62.721 63.100 -0.267 0.000 0.771 562 P CB 0.481 31.887 31.700 -0.490 0.000 0.858 563 E N 1.510 121.617 120.200 -0.155 0.000 2.452 563 E HA 0.086 4.438 4.350 0.003 0.000 0.261 563 E C -0.985 175.504 176.600 -0.185 0.000 0.987 563 E CA -0.098 56.219 56.400 -0.139 0.000 0.926 563 E CB 0.381 30.015 29.700 -0.109 0.000 0.934 563 E HN 0.090 nan 8.360 nan 0.000 0.452 564 V N 5.829 125.613 119.914 -0.218 0.000 2.357 564 V HA 0.202 4.324 4.120 0.003 0.000 0.284 564 V C -0.438 175.396 176.094 -0.433 0.000 1.018 564 V CA -0.662 61.424 62.300 -0.356 0.000 0.841 564 V CB 1.476 33.038 31.823 -0.434 0.000 0.991 564 V HN 0.604 nan 8.190 nan 0.000 0.437 565 K N 5.569 125.753 120.400 -0.360 0.000 2.268 565 K HA 0.460 4.782 4.320 0.003 0.000 0.276 565 K C -1.123 175.322 176.600 -0.258 0.000 1.080 565 K CA -0.298 55.843 56.287 -0.244 0.000 0.910 565 K CB 0.840 33.263 32.500 -0.129 0.000 1.163 565 K HN 0.556 nan 8.250 nan 0.000 0.465 566 Y N 2.447 122.738 120.300 -0.015 0.000 2.304 566 Y HA 0.242 4.794 4.550 0.003 0.000 0.328 566 Y C 0.638 176.559 175.900 0.034 0.000 1.123 566 Y CA -0.803 57.300 58.100 0.005 0.000 1.218 566 Y CB 0.885 39.343 38.460 -0.005 0.000 1.207 566 Y HN 0.330 nan 8.280 nan 0.000 0.495 567 I N 4.421 125.130 120.570 0.230 0.000 2.331 567 I HA 0.082 4.254 4.170 0.003 0.000 0.292 567 I C -0.714 175.548 176.117 0.241 0.000 0.998 567 I CA -0.469 60.935 61.300 0.174 0.000 1.267 567 I CB 0.643 38.706 38.000 0.106 0.000 1.386 567 I HN 0.436 nan 8.210 nan 0.000 0.476 568 F N 6.911 126.878 119.950 0.029 0.000 2.391 568 F HA 0.355 4.883 4.527 0.002 0.000 0.359 568 F C 0.070 175.865 175.800 -0.008 0.000 1.122 568 F CA -0.704 57.295 58.000 -0.001 0.000 1.120 568 F CB 0.529 39.518 39.000 -0.019 0.000 1.142 568 F HN 0.418 nan 8.300 nan 0.000 0.483 569 E N 7.190 127.211 120.200 -0.299 0.000 2.176 569 E HA 0.452 4.804 4.350 0.003 0.000 0.267 569 E C -1.189 175.131 176.600 -0.467 0.000 0.893 569 E CA -0.747 55.471 56.400 -0.303 0.000 0.761 569 E CB 2.409 32.028 29.700 -0.135 0.000 1.133 569 E HN 0.531 nan 8.360 nan 0.000 0.409 570 L N 2.546 123.545 121.223 -0.373 0.000 2.334 570 L HA 0.381 4.723 4.340 0.003 0.000 0.276 570 L C -0.062 176.701 176.870 -0.177 0.000 1.014 570 L CA -1.077 53.585 54.840 -0.296 0.000 0.815 570 L CB 1.347 43.291 42.059 -0.191 0.000 1.268 570 L HN 0.404 nan 8.230 nan 0.000 0.428 571 N N 4.066 122.678 118.700 -0.146 0.000 2.500 571 N HA 0.220 4.962 4.740 0.003 0.000 0.236 571 N C -1.690 173.772 175.510 -0.079 0.000 1.022 571 N CA -2.231 50.746 53.050 -0.122 0.000 0.935 571 N CB 1.097 39.547 38.487 -0.061 0.000 1.147 571 N HN 0.283 nan 8.380 nan 0.000 0.512 572 P HA -0.083 nan 4.420 nan 0.000 0.226 572 P C -0.130 177.132 177.300 -0.064 0.000 1.146 572 P CA 0.986 64.037 63.100 -0.081 0.000 0.773 572 P CB 0.588 32.249 31.700 -0.066 0.000 0.772 573 D N -1.880 118.497 120.400 -0.038 0.000 2.327 573 D HA -0.033 4.609 4.640 0.003 0.000 0.205 573 D C 0.792 177.078 176.300 -0.023 0.000 0.989 573 D CA 0.309 54.298 54.000 -0.018 0.000 0.873 573 D CB -0.629 40.179 40.800 0.013 0.000 0.955 573 D HN 0.345 nan 8.370 nan 0.000 0.515 574 H N 0.401 119.418 119.070 -0.088 0.000 2.871 574 H HA 0.017 4.574 4.556 0.002 0.000 0.355 574 H C 1.537 176.791 175.328 -0.123 0.000 1.092 574 H CA -0.200 55.795 56.048 -0.089 0.000 1.420 574 H CB 1.196 30.908 29.762 -0.082 0.000 1.400 574 H HN -0.342 nan 8.280 nan 0.000 0.604 575 V N 4.992 124.757 119.914 -0.248 0.000 2.255 575 V HA -0.318 3.804 4.120 0.003 0.000 0.247 575 V C 2.495 178.544 176.094 -0.075 0.000 1.051 575 V CA 2.083 64.300 62.300 -0.139 0.000 1.018 575 V CB -0.728 30.978 31.823 -0.196 0.000 0.641 575 V HN 0.739 nan 8.190 nan 0.000 0.445 576 L N -0.366 120.933 121.223 0.126 0.000 2.013 576 L HA -0.215 4.126 4.340 0.003 0.000 0.212 576 L C 2.504 179.198 176.870 -0.293 0.000 1.073 576 L CA 1.471 56.185 54.840 -0.209 0.000 0.753 576 L CB -0.862 41.140 42.059 -0.096 0.000 0.890 576 L HN 0.229 nan 8.230 nan 0.000 0.432 577 V N -0.095 119.743 119.914 -0.126 0.000 2.343 577 V HA -0.288 3.834 4.120 0.003 0.000 0.247 577 V C 2.475 178.371 176.094 -0.331 0.000 1.051 577 V CA 1.803 64.004 62.300 -0.165 0.000 1.036 577 V CB -0.510 31.261 31.823 -0.087 0.000 0.654 577 V HN 0.427 nan 8.190 nan 0.000 0.451 578 K N -0.463 119.772 120.400 -0.275 0.000 2.148 578 K HA -0.162 4.160 4.320 0.003 0.000 0.204 578 K C 2.398 178.812 176.600 -0.309 0.000 1.050 578 K CA 1.196 57.305 56.287 -0.297 0.000 0.942 578 K CB -0.204 32.177 32.500 -0.198 0.000 0.724 578 K HN 0.288 nan 8.250 nan 0.000 0.446 579 R N 0.536 120.815 120.500 -0.367 0.000 2.081 579 R HA -0.114 4.228 4.340 0.003 0.000 0.235 579 R C 2.220 178.264 176.300 -0.427 0.000 1.131 579 R CA 1.413 57.245 56.100 -0.448 0.000 0.960 579 R CB -0.158 29.696 30.300 -0.744 0.000 0.856 579 R HN 0.192 nan 8.270 nan 0.000 0.436 580 A N 0.446 122.991 122.820 -0.459 0.000 1.898 580 A HA -0.040 4.282 4.320 0.003 0.000 0.216 580 A C 2.214 179.890 177.584 0.153 0.000 1.181 580 A CA 1.481 53.465 52.037 -0.087 0.000 0.620 580 A CB -0.597 18.426 19.000 0.038 0.000 0.819 580 A HN 0.467 nan 8.150 nan 0.000 0.442 581 A N -0.877 121.778 122.820 -0.274 0.000 2.172 581 A HA -0.058 4.264 4.320 0.003 0.000 0.216 581 A C 1.366 178.895 177.584 -0.093 0.000 1.154 581 A CA 1.553 53.335 52.037 -0.426 0.000 0.701 581 A CB -0.231 18.061 19.000 -1.180 0.000 0.789 581 A HN 0.457 nan 8.150 nan 0.000 0.465 582 D N -1.277 119.087 120.400 -0.059 0.000 2.441 582 D HA 0.065 4.707 4.640 0.003 0.000 0.210 582 D C -0.119 176.214 176.300 0.054 0.000 1.102 582 D CA 0.335 54.325 54.000 -0.017 0.000 0.840 582 D CB 0.249 41.013 40.800 -0.060 0.000 0.990 582 D HN 0.160 nan 8.370 nan 0.000 0.505 583 T N 1.864 116.499 114.554 0.135 0.000 2.834 583 T HA 0.038 4.389 4.350 0.003 0.000 0.298 583 T C 1.344 176.143 174.700 0.164 0.000 0.966 583 T CA 0.076 62.293 62.100 0.194 0.000 1.141 583 T CB 1.830 70.904 68.868 0.345 0.000 0.905 583 T HN -0.049 nan 8.240 nan 0.000 0.535 584 E N 1.779 122.043 120.200 0.108 0.000 2.086 584 E HA -0.044 4.307 4.350 0.003 0.000 0.190 584 E C 0.644 177.284 176.600 0.066 0.000 0.975 584 E CA 0.432 56.868 56.400 0.060 0.000 0.813 584 E CB 0.035 29.761 29.700 0.043 0.000 0.768 584 E HN 0.638 nan 8.360 nan 0.000 0.457 585 D N 1.678 122.139 120.400 0.103 0.000 2.382 585 D HA -0.061 4.580 4.640 0.003 0.000 0.259 585 D C 0.999 177.387 176.300 0.146 0.000 1.224 585 D CA 0.171 54.233 54.000 0.103 0.000 0.894 585 D CB 0.696 41.558 40.800 0.103 0.000 1.127 585 D HN -0.203 nan 8.370 nan 0.000 0.487 586 E N 3.163 123.424 120.200 0.101 0.000 2.160 586 E HA -0.213 4.139 4.350 0.003 0.000 0.195 586 E C 1.719 178.444 176.600 0.208 0.000 0.991 586 E CA 1.187 57.669 56.400 0.135 0.000 0.810 586 E CB -0.295 29.445 29.700 0.067 0.000 0.742 586 E HN 0.645 nan 8.360 nan 0.000 0.466 587 A N 1.181 124.083 122.820 0.137 0.000 1.873 587 A HA -0.180 4.142 4.320 0.003 0.000 0.215 587 A C 2.164 179.812 177.584 0.106 0.000 1.186 587 A CA 1.884 53.982 52.037 0.103 0.000 0.616 587 A CB -0.314 18.719 19.000 0.055 0.000 0.823 587 A HN 0.108 nan 8.150 nan 0.000 0.442 588 K N -0.529 119.947 120.400 0.128 0.000 2.026 588 K HA -0.139 4.183 4.320 0.003 0.000 0.208 588 K C 1.634 178.371 176.600 0.230 0.000 1.048 588 K CA 1.807 58.161 56.287 0.112 0.000 0.929 588 K CB -0.740 31.870 32.500 0.183 0.000 0.713 588 K HN 0.377 nan 8.250 nan 0.000 0.439 589 F N 0.675 120.745 119.950 0.200 0.000 2.065 589 F HA -0.260 4.268 4.527 0.002 0.000 0.298 589 F C 2.439 178.368 175.800 0.214 0.000 1.112 589 F CA 2.225 60.385 58.000 0.266 0.000 1.212 589 F CB -1.075 38.044 39.000 0.199 0.000 0.975 589 F HN 0.149 nan 8.300 nan 0.000 0.476 590 S N -0.086 115.763 115.700 0.249 0.000 2.359 590 S HA -0.224 4.247 4.470 0.003 0.000 0.224 590 S C 2.075 176.654 174.600 -0.035 0.000 1.035 590 S CA 1.597 59.843 58.200 0.078 0.000 1.018 590 S CB -0.529 62.749 63.200 0.131 0.000 0.876 590 S HN 0.508 nan 8.310 nan 0.000 0.448 591 E N 0.052 120.223 120.200 -0.048 0.000 2.058 591 E HA -0.165 4.187 4.350 0.003 0.000 0.194 591 E C 1.738 178.234 176.600 -0.174 0.000 0.997 591 E CA 1.202 57.510 56.400 -0.153 0.000 0.801 591 E CB -0.455 29.089 29.700 -0.259 0.000 0.746 591 E HN 0.736 nan 8.360 nan 0.000 0.450 592 W N 0.708 121.977 121.300 -0.052 0.000 2.354 592 W HA -0.191 4.468 4.660 -0.002 0.000 0.315 592 W C 2.470 178.946 176.519 -0.071 0.000 1.206 592 W CA 0.803 58.118 57.345 -0.050 0.000 1.290 592 W CB -0.599 28.834 29.460 -0.046 0.000 1.152 592 W HN -0.120 nan 8.180 nan 0.000 0.489 593 V N 0.420 120.362 119.914 0.046 0.000 2.392 593 V HA -0.286 3.836 4.120 0.003 0.000 0.249 593 V C 2.180 178.284 176.094 0.016 0.000 1.059 593 V CA 1.862 64.156 62.300 -0.010 0.000 1.051 593 V CB -0.853 30.824 31.823 -0.242 0.000 0.658 593 V HN 0.147 nan 8.190 nan 0.000 0.455 594 E N -0.189 119.996 120.200 -0.024 0.000 2.153 594 E HA -0.213 4.139 4.350 0.003 0.000 0.194 594 E C 2.087 178.712 176.600 0.042 0.000 0.988 594 E CA 1.147 57.532 56.400 -0.025 0.000 0.811 594 E CB -0.297 29.386 29.700 -0.029 0.000 0.746 594 E HN 0.521 nan 8.360 nan 0.000 0.466 595 L N 0.495 121.780 121.223 0.104 0.000 2.072 595 L HA -0.083 4.259 4.340 0.003 0.000 0.205 595 L C 2.268 179.284 176.870 0.243 0.000 1.079 595 L CA 1.115 56.083 54.840 0.214 0.000 0.752 595 L CB -0.294 41.867 42.059 0.169 0.000 0.906 595 L HN 0.047 nan 8.230 nan 0.000 0.436 596 L N -1.124 120.240 121.223 0.234 0.000 2.046 596 L HA -0.216 4.126 4.340 0.003 0.000 0.208 596 L C 2.501 179.539 176.870 0.280 0.000 1.077 596 L CA 1.214 56.212 54.840 0.263 0.000 0.747 596 L CB -0.742 41.508 42.059 0.318 0.000 0.896 596 L HN 0.358 nan 8.230 nan 0.000 0.432 597 L N -0.320 120.986 121.223 0.137 0.000 2.093 597 L HA -0.186 4.156 4.340 0.003 0.000 0.208 597 L C 2.084 178.853 176.870 -0.169 0.000 1.085 597 L CA 1.792 56.518 54.840 -0.190 0.000 0.755 597 L CB -0.635 41.082 42.059 -0.571 0.000 0.904 597 L HN 0.165 nan 8.230 nan 0.000 0.435 598 D N -0.406 119.901 120.400 -0.156 0.000 2.097 598 D HA -0.246 4.395 4.640 0.003 0.000 0.195 598 D C 2.147 178.145 176.300 -0.502 0.000 0.989 598 D CA 1.804 55.582 54.000 -0.369 0.000 0.827 598 D CB -0.156 40.391 40.800 -0.423 0.000 0.966 598 D HN 0.708 nan 8.370 nan 0.000 0.456 599 Q N 0.632 120.273 119.800 -0.266 0.000 2.124 599 Q HA -0.068 4.274 4.340 0.003 0.000 0.202 599 Q C 2.148 178.081 176.000 -0.111 0.000 0.977 599 Q CA 1.664 57.378 55.803 -0.149 0.000 0.850 599 Q CB -0.304 28.507 28.738 0.122 0.000 0.901 599 Q HN 0.123 nan 8.270 nan 0.000 0.429 600 A N 1.735 124.527 122.820 -0.046 0.000 1.908 600 A HA -0.115 4.206 4.320 0.003 0.000 0.218 600 A C 2.216 179.711 177.584 -0.147 0.000 1.181 600 A CA 1.411 53.431 52.037 -0.029 0.000 0.627 600 A CB -0.723 18.356 19.000 0.132 0.000 0.818 600 A HN 0.389 nan 8.150 nan 0.000 0.445 601 L N -1.156 119.925 121.223 -0.237 0.000 2.093 601 L HA -0.131 4.210 4.340 0.003 0.000 0.208 601 L C 2.534 179.250 176.870 -0.258 0.000 1.085 601 L CA 0.973 55.619 54.840 -0.324 0.000 0.755 601 L CB -0.506 41.344 42.059 -0.348 0.000 0.904 601 L HN 0.471 nan 8.230 nan 0.000 0.435 602 L N 0.385 121.448 121.223 -0.266 0.000 2.017 602 L HA -0.140 4.201 4.340 0.003 0.000 0.208 602 L C 2.674 179.471 176.870 -0.123 0.000 1.073 602 L CA 2.036 56.749 54.840 -0.210 0.000 0.745 602 L CB -0.768 41.129 42.059 -0.270 0.000 0.894 602 L HN 0.138 nan 8.230 nan 0.000 0.432 603 A N -0.700 122.057 122.820 -0.105 0.000 1.917 603 A HA -0.294 4.028 4.320 0.003 0.000 0.219 603 A C 2.276 179.828 177.584 -0.053 0.000 1.182 603 A CA 2.072 54.075 52.037 -0.056 0.000 0.633 603 A CB -0.729 18.247 19.000 -0.040 0.000 0.819 603 A HN 0.625 nan 8.150 nan 0.000 0.448 604 E N -0.285 119.863 120.200 -0.087 0.000 2.122 604 E HA -0.042 4.310 4.350 0.003 0.000 0.190 604 E C 1.962 178.542 176.600 -0.035 0.000 0.977 604 E CA 1.143 57.505 56.400 -0.064 0.000 0.820 604 E CB -0.073 29.549 29.700 -0.131 0.000 0.770 604 E HN 0.623 nan 8.360 nan 0.000 0.462 605 R N -1.379 119.081 120.500 -0.067 0.000 2.335 605 R HA 0.333 4.674 4.340 0.003 0.000 0.210 605 R C 1.185 177.471 176.300 -0.022 0.000 0.892 605 R CA 0.458 56.544 56.100 -0.024 0.000 1.048 605 R CB 0.734 31.014 30.300 -0.033 0.000 1.067 605 R HN 0.221 nan 8.270 nan 0.000 0.524 606 G N 1.810 110.587 108.800 -0.038 0.000 2.162 606 G HA2 -0.331 3.631 3.960 0.003 0.000 0.260 606 G HA3 -0.331 3.631 3.960 0.003 0.000 0.260 606 G C 0.269 175.151 174.900 -0.029 0.000 0.976 606 G CA 0.892 45.978 45.100 -0.024 0.000 0.655 606 G HN 0.537 nan 8.290 nan 0.000 0.533 607 T N -2.909 111.615 114.554 -0.050 0.000 2.718 607 T HA 0.729 5.081 4.350 0.003 0.000 0.306 607 T C -0.875 173.774 174.700 -0.085 0.000 1.485 607 T CA -0.755 61.316 62.100 -0.048 0.000 0.997 607 T CB 2.453 71.306 68.868 -0.024 0.000 1.504 607 T HN 0.773 nan 8.240 nan 0.000 0.497 608 L N 0.692 121.870 121.223 -0.076 0.000 2.350 608 L HA 0.541 4.882 4.340 0.003 0.000 0.260 608 L C 1.554 178.390 176.870 -0.056 0.000 1.015 608 L CA -0.977 53.802 54.840 -0.102 0.000 0.821 608 L CB 2.365 44.336 42.059 -0.146 0.000 1.370 608 L HN 1.022 nan 8.230 nan 0.000 0.416 609 E N 0.540 120.707 120.200 -0.056 0.000 2.072 609 E HA -0.192 4.159 4.350 0.003 0.000 0.191 609 E C -0.123 176.467 176.600 -0.017 0.000 0.985 609 E CA 1.262 57.644 56.400 -0.031 0.000 0.801 609 E CB 0.399 30.081 29.700 -0.032 0.000 0.750 609 E HN 0.535 nan 8.360 nan 0.000 0.452 610 D N -0.554 119.837 120.400 -0.015 0.000 2.400 610 D HA 0.181 4.822 4.640 0.003 0.000 0.272 610 D C -2.133 174.193 176.300 0.045 0.000 1.220 610 D CA -2.163 51.844 54.000 0.011 0.000 0.897 610 D CB 1.402 42.209 40.800 0.010 0.000 1.134 610 D HN -0.065 nan 8.370 nan 0.000 0.507 611 P HA -0.105 nan 4.420 nan 0.000 0.215 611 P C 1.301 178.683 177.300 0.137 0.000 1.157 611 P CA 0.867 64.034 63.100 0.112 0.000 0.868 611 P CB 0.415 32.160 31.700 0.075 0.000 0.788 612 N N -0.559 118.184 118.700 0.071 0.000 2.149 612 N HA -0.151 4.591 4.740 0.003 0.000 0.188 612 N C 1.683 177.218 175.510 0.042 0.000 1.019 612 N CA 0.978 54.054 53.050 0.044 0.000 0.857 612 N CB -0.769 37.731 38.487 0.022 0.000 0.997 612 N HN 0.097 nan 8.380 nan 0.000 0.426 613 L N 0.803 122.060 121.223 0.057 0.000 2.017 613 L HA -0.096 4.246 4.340 0.003 0.000 0.208 613 L C 2.129 179.053 176.870 0.089 0.000 1.073 613 L CA 1.408 56.277 54.840 0.049 0.000 0.745 613 L CB -1.100 40.984 42.059 0.043 0.000 0.894 613 L HN -0.023 nan 8.230 nan 0.000 0.432 614 F N 0.486 120.412 119.950 -0.039 0.000 2.065 614 F HA -0.283 4.247 4.527 0.005 0.000 0.298 614 F C 2.272 178.048 175.800 -0.039 0.000 1.112 614 F CA 2.129 60.105 58.000 -0.041 0.000 1.212 614 F CB -0.675 38.304 39.000 -0.034 0.000 0.975 614 F HN 0.139 nan 8.300 nan 0.000 0.476 615 I N -0.093 120.403 120.570 -0.123 0.000 2.127 615 I HA -0.343 3.828 4.170 0.003 0.000 0.241 615 I C 2.775 178.777 176.117 -0.192 0.000 1.075 615 I CA 1.755 62.911 61.300 -0.240 0.000 1.334 615 I CB -0.603 37.340 38.000 -0.095 0.000 1.040 615 I HN 0.116 nan 8.210 nan 0.000 0.405 616 R N 1.025 121.463 120.500 -0.104 0.000 2.080 616 R HA -0.177 4.165 4.340 0.003 0.000 0.236 616 R C 1.767 177.996 176.300 -0.117 0.000 1.137 616 R CA 1.092 57.139 56.100 -0.088 0.000 0.943 616 R CB -0.141 30.129 30.300 -0.050 0.000 0.846 616 R HN 0.227 nan 8.270 nan 0.000 0.431 620 Q N 1.632 121.354 119.800 -0.131 0.000 2.084 620 Q HA 0.188 4.529 4.340 0.003 0.000 0.202 620 Q C 1.850 177.761 176.000 -0.148 0.000 0.978 620 Q CA 1.449 57.177 55.803 -0.124 0.000 0.844 620 Q CB -0.248 28.412 28.738 -0.130 0.000 0.898 620 Q HN 0.454 nan 8.270 nan 0.000 0.426 621 L N -0.399 120.694 121.223 -0.217 0.000 2.217 621 L HA -0.080 4.262 4.340 0.003 0.000 0.211 621 L C 2.086 178.891 176.870 -0.109 0.000 1.107 621 L CA 0.438 55.118 54.840 -0.266 0.000 0.783 621 L CB -0.266 41.476 42.059 -0.529 0.000 0.919 621 L HN 0.258 nan 8.230 nan 0.000 0.442 622 L N -1.064 120.109 121.223 -0.083 0.000 2.275 622 L HA -0.153 4.189 4.340 0.003 0.000 0.215 622 L C 2.071 178.934 176.870 -0.013 0.000 1.119 622 L CA 0.586 55.410 54.840 -0.027 0.000 0.790 622 L CB -0.114 41.920 42.059 -0.041 0.000 0.919 622 L HN 0.118 nan 8.230 nan 0.000 0.443 623 V N -2.094 117.803 119.914 -0.029 0.000 2.922 623 V HA 0.011 4.133 4.120 0.003 0.000 0.242 623 V C 1.484 177.576 176.094 -0.004 0.000 1.094 623 V CA 0.702 62.993 62.300 -0.016 0.000 1.106 623 V CB 0.328 32.136 31.823 -0.025 0.000 0.799 623 V HN 0.459 nan 8.190 nan 0.000 0.474 624 S N 0.000 115.691 115.700 -0.015 0.000 2.498 624 S HA 0.000 4.472 4.470 0.003 0.000 0.327 624 S CA 0.000 58.202 58.200 0.004 0.000 1.107 624 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517