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 3mnm_1_C DATA FIRST_RESID 470 DATA SEQUENCE PARTLVNQSP NLKIEFEISR ESNSVIRIXS FFTNLSSSPI SNLVFLLAVP DATA SEQUENCE KSMSLXLQPQ SSNFMIGNAK DGISQEGTIE NAXXXXXXAL XVKWKVNYSV DATA SEQUENCE NSTQAEETAV FTLPNV 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 470 P HA 0.000 nan 4.420 nan 0.000 0.216 470 P C 0.000 177.296 177.300 -0.007 0.000 1.155 470 P CA 0.000 63.108 63.100 0.014 0.000 0.800 470 P CB 0.000 nan 31.700 nan 0.000 0.726 471 A N 0.860 123.679 122.820 -0.001 0.000 2.322 471 A HA 0.676 4.996 4.320 -0.000 0.000 0.269 471 A C 0.419 177.994 177.584 -0.015 0.000 1.094 471 A CA -0.309 51.717 52.037 -0.018 0.000 0.807 471 A CB 0.270 19.267 19.000 -0.006 0.000 1.047 471 A HN 0.624 nan 8.150 nan 0.000 0.487 472 R N 1.095 121.563 120.500 -0.053 0.000 2.340 472 R HA 0.347 4.687 4.340 -0.000 0.000 0.300 472 R C -0.648 175.638 176.300 -0.023 0.000 1.069 472 R CA 0.176 56.239 56.100 -0.062 0.000 0.984 472 R CB 0.586 30.803 30.300 -0.137 0.000 1.003 472 R HN 0.708 nan 8.270 nan 0.000 0.459 473 T N 3.663 118.221 114.554 0.005 0.000 2.771 473 T HA 0.214 4.563 4.350 -0.000 0.000 0.281 473 T C -0.048 174.590 174.700 -0.103 0.000 0.982 473 T CA -0.676 61.444 62.100 0.032 0.000 0.978 473 T CB 1.217 70.199 68.868 0.190 0.000 0.930 473 T HN 0.256 nan 8.240 nan 0.000 0.447 474 L N 5.037 126.211 121.223 -0.081 0.000 2.410 474 L HA 0.281 4.621 4.340 -0.000 0.000 0.273 474 L C 0.739 177.467 176.870 -0.236 0.000 1.152 474 L CA 0.552 55.289 54.840 -0.172 0.000 0.855 474 L CB 0.561 42.566 42.059 -0.090 0.000 1.129 474 L HN 0.549 nan 8.230 nan 0.000 0.463 475 V N 3.735 123.328 119.914 -0.535 0.000 2.788 475 V HA 0.316 4.436 4.120 -0.000 0.000 0.241 475 V C 0.331 176.248 176.094 -0.295 0.000 1.083 475 V CA 0.456 62.321 62.300 -0.725 0.000 1.103 475 V CB -0.185 30.695 31.823 -1.572 0.000 0.800 475 V HN 0.911 nan 8.190 nan 0.000 0.476 476 N N -0.545 117.961 118.700 -0.324 0.000 2.636 476 N HA 0.343 5.083 4.740 -0.000 0.000 0.261 476 N C -1.405 174.044 175.510 -0.101 0.000 1.195 476 N CA -0.460 52.536 53.050 -0.089 0.000 0.902 476 N CB 1.931 40.460 38.487 0.069 0.000 1.627 476 N HN 0.186 nan 8.380 nan 0.000 0.491 477 Q N 1.819 121.614 119.800 -0.007 0.000 2.294 477 Q HA 0.571 4.911 4.340 -0.000 0.000 0.264 477 Q C -1.276 174.751 176.000 0.044 0.000 0.992 477 Q CA -0.572 55.225 55.803 -0.009 0.000 0.747 477 Q CB 0.924 29.647 28.738 -0.025 0.000 1.262 477 Q HN 0.723 nan 8.270 nan 0.000 0.452 478 S N 2.401 118.139 115.700 0.064 0.000 2.768 478 S HA 0.602 5.072 4.470 -0.000 0.000 0.300 478 S C -1.964 172.677 174.600 0.068 0.000 1.122 478 S CA -1.103 57.153 58.200 0.093 0.000 0.995 478 S CB 0.947 64.241 63.200 0.156 0.000 1.195 478 S HN 0.544 nan 8.310 nan 0.000 0.547 479 P HA 0.067 nan 4.420 nan 0.000 0.220 479 P C 0.501 177.836 177.300 0.058 0.000 1.148 479 P CA 1.063 64.197 63.100 0.057 0.000 0.803 479 P CB -0.022 31.715 31.700 0.060 0.000 0.782 480 N N -1.937 116.817 118.700 0.091 0.000 2.317 480 N HA 0.139 4.879 4.740 -0.000 0.000 0.199 480 N C -0.081 175.436 175.510 0.012 0.000 1.145 480 N CA 0.080 53.178 53.050 0.081 0.000 0.882 480 N CB 0.675 39.269 38.487 0.178 0.000 1.113 480 N HN 0.104 nan 8.380 nan 0.000 0.486 481 L N 0.906 122.137 121.223 0.013 0.000 2.438 481 L HA 0.417 4.757 4.340 -0.000 0.000 0.270 481 L C -0.860 175.973 176.870 -0.061 0.000 0.972 481 L CA -0.601 54.198 54.840 -0.069 0.000 0.831 481 L CB 1.940 43.910 42.059 -0.148 0.000 1.273 481 L HN -0.188 nan 8.230 nan 0.000 0.405 482 K N 5.505 125.840 120.400 -0.107 0.000 2.235 482 K HA 0.695 5.015 4.320 -0.000 0.000 0.266 482 K C -1.452 174.978 176.600 -0.283 0.000 0.980 482 K CA -0.416 55.775 56.287 -0.161 0.000 0.849 482 K CB 0.965 33.383 32.500 -0.137 0.000 1.098 482 K HN 0.690 nan 8.250 nan 0.000 0.445 483 I N 3.755 124.070 120.570 -0.426 0.000 2.406 483 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 483 I C -0.497 175.191 176.117 -0.715 0.000 0.999 483 I CA -0.678 60.171 61.300 -0.753 0.000 1.124 483 I CB 1.896 39.305 38.000 -0.985 0.000 1.289 483 I HN 0.645 nan 8.210 nan 0.000 0.441 484 E N 5.473 125.290 120.200 -0.639 0.000 2.312 484 E HA 0.582 4.932 4.350 -0.000 0.000 0.267 484 E C -1.457 174.984 176.600 -0.265 0.000 0.894 484 E CA -0.702 55.418 56.400 -0.468 0.000 0.773 484 E CB 2.914 32.468 29.700 -0.244 0.000 1.241 484 E HN 0.357 nan 8.360 nan 0.000 0.432 485 F N 0.915 120.699 119.950 -0.275 0.000 2.469 485 F HA 0.331 4.858 4.527 -0.000 0.000 0.332 485 F C 0.380 176.176 175.800 -0.008 0.000 1.103 485 F CA -0.989 56.917 58.000 -0.156 0.000 0.979 485 F CB 1.756 40.626 39.000 -0.217 0.000 1.137 485 F HN 0.239 nan 8.300 nan 0.000 0.463 486 E N 4.181 124.556 120.200 0.292 0.000 2.115 486 E HA 0.349 4.698 4.350 -0.000 0.000 0.282 486 E C -0.765 175.917 176.600 0.136 0.000 0.987 486 E CA -0.460 56.057 56.400 0.195 0.000 0.797 486 E CB 1.582 31.422 29.700 0.234 0.000 1.086 486 E HN 0.279 nan 8.360 nan 0.000 0.397 487 I N 2.695 123.341 120.570 0.128 0.000 2.404 487 I HA 0.301 4.470 4.170 -0.000 0.000 0.293 487 I C 0.061 176.222 176.117 0.073 0.000 0.992 487 I CA -0.517 60.844 61.300 0.102 0.000 1.149 487 I CB 1.310 39.404 38.000 0.157 0.000 1.315 487 I HN 0.443 nan 8.210 nan 0.000 0.446 488 S N 5.707 121.437 115.700 0.051 0.000 2.537 488 S HA 0.616 5.086 4.470 -0.000 0.000 0.270 488 S C -0.803 173.815 174.600 0.030 0.000 1.142 488 S CA -1.042 57.182 58.200 0.039 0.000 0.870 488 S CB 2.677 65.898 63.200 0.035 0.000 1.112 488 S HN 0.685 nan 8.310 nan 0.000 0.466 489 R N 0.479 120.995 120.500 0.026 0.000 2.410 489 R HA 0.474 4.814 4.340 -0.000 0.000 0.288 489 R C 0.214 176.524 176.300 0.016 0.000 1.051 489 R CA -0.215 55.897 56.100 0.021 0.000 1.021 489 R CB 0.665 30.977 30.300 0.020 0.000 1.032 489 R HN 0.934 nan 8.270 nan 0.000 0.481 490 E N 0.786 120.994 120.200 0.013 0.000 2.467 490 E HA 0.170 4.520 4.350 -0.000 0.000 0.213 490 E C -0.478 176.127 176.600 0.009 0.000 0.823 490 E CA -0.018 56.389 56.400 0.010 0.000 1.233 490 E CB 1.204 30.910 29.700 0.008 0.000 1.233 490 E HN 0.517 nan 8.360 nan 0.000 0.585 491 S N -1.044 114.662 115.700 0.009 0.000 2.685 491 S HA 0.285 4.755 4.470 -0.000 0.000 0.282 491 S C 0.550 175.155 174.600 0.009 0.000 1.159 491 S CA -0.062 58.143 58.200 0.008 0.000 0.833 491 S CB 1.103 64.307 63.200 0.006 0.000 1.151 491 S HN 0.308 nan 8.310 nan 0.000 0.485 492 N N 0.130 118.835 118.700 0.008 0.000 2.519 492 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 492 N C 1.148 176.663 175.510 0.009 0.000 1.062 492 N CA 1.548 54.602 53.050 0.008 0.000 0.910 492 N CB -0.338 38.153 38.487 0.007 0.000 0.958 492 N HN 0.639 nan 8.380 nan 0.000 0.445 493 S N -2.574 113.131 115.700 0.008 0.000 2.817 493 S HA 0.412 4.882 4.470 -0.000 0.000 0.262 493 S C -0.330 174.276 174.600 0.009 0.000 1.051 493 S CA -0.107 58.099 58.200 0.009 0.000 1.185 493 S CB -0.054 63.150 63.200 0.007 0.000 1.152 493 S HN 0.164 nan 8.310 nan 0.000 0.653 494 V N 2.843 122.762 119.914 0.008 0.000 2.444 494 V HA 0.546 4.666 4.120 -0.000 0.000 0.294 494 V C -0.675 175.424 176.094 0.009 0.000 1.022 494 V CA -0.651 61.653 62.300 0.007 0.000 0.850 494 V CB 1.473 33.298 31.823 0.005 0.000 0.992 494 V HN 0.445 nan 8.190 nan 0.000 0.426 495 I N 4.468 125.043 120.570 0.008 0.000 2.377 495 I HA 0.537 4.707 4.170 -0.000 0.000 0.293 495 I C 0.121 176.238 176.117 -0.001 0.000 0.987 495 I CA -0.735 60.571 61.300 0.010 0.000 1.185 495 I CB 1.816 39.827 38.000 0.019 0.000 1.341 495 I HN 0.528 nan 8.210 nan 0.000 0.455 496 R N 6.737 127.238 120.500 0.000 0.000 2.265 496 R HA 0.665 5.005 4.340 -0.000 0.000 0.319 496 R C -1.160 175.125 176.300 -0.026 0.000 1.006 496 R CA -0.098 55.995 56.100 -0.012 0.000 0.880 496 R CB 0.887 31.187 30.300 0.000 0.000 1.077 496 R HN 0.701 nan 8.270 nan 0.000 0.454 500 F N 1.247 120.936 119.950 -0.435 0.000 2.529 500 F HA 0.710 5.237 4.527 -0.000 0.000 0.320 500 F C -0.877 174.541 175.800 -0.636 0.000 1.118 500 F CA -0.743 57.053 58.000 -0.340 0.000 0.915 500 F CB 1.629 40.501 39.000 -0.214 0.000 1.161 500 F HN 0.602 nan 8.300 nan 0.000 0.445 501 F N 1.301 121.195 119.950 -0.092 0.000 2.426 501 F HA 0.544 5.071 4.527 -0.000 0.000 0.348 501 F C 0.165 175.885 175.800 -0.134 0.000 1.124 501 F CA -0.706 57.182 58.000 -0.187 0.000 1.008 501 F CB 2.000 40.841 39.000 -0.265 0.000 1.139 501 F HN 0.242 nan 8.300 nan 0.000 0.452 502 T N 2.761 117.296 114.554 -0.031 0.000 2.807 502 T HA 0.205 4.555 4.350 -0.000 0.000 0.279 502 T C -0.593 174.060 174.700 -0.078 0.000 0.993 502 T CA -0.789 61.279 62.100 -0.054 0.000 0.970 502 T CB 1.006 69.827 68.868 -0.077 0.000 0.950 502 T HN 0.352 nan 8.240 nan 0.000 0.441 503 N N 2.789 121.437 118.700 -0.086 0.000 2.458 503 N HA 0.228 4.968 4.740 -0.000 0.000 0.270 503 N C 0.414 175.883 175.510 -0.069 0.000 1.102 503 N CA -0.402 52.589 53.050 -0.100 0.000 0.967 503 N CB 0.585 38.997 38.487 -0.125 0.000 1.078 503 N HN 0.547 nan 8.380 nan 0.000 0.471 504 L N 1.099 122.290 121.223 -0.053 0.000 2.640 504 L HA 0.192 4.532 4.340 -0.000 0.000 0.230 504 L C 0.774 177.633 176.870 -0.017 0.000 1.123 504 L CA -0.087 54.734 54.840 -0.033 0.000 0.900 504 L CB -0.154 41.891 42.059 -0.024 0.000 1.146 504 L HN 0.489 nan 8.230 nan 0.000 0.484 505 S N -1.771 113.919 115.700 -0.016 0.000 2.671 505 S HA 0.271 4.741 4.470 -0.000 0.000 0.299 505 S C 0.916 175.508 174.600 -0.013 0.000 1.116 505 S CA 0.024 58.222 58.200 -0.004 0.000 0.912 505 S CB 1.790 64.999 63.200 0.016 0.000 1.130 505 S HN 0.115 nan 8.310 nan 0.000 0.501 506 S N 0.778 116.476 115.700 -0.004 0.000 2.561 506 S HA 0.143 4.613 4.470 -0.000 0.000 0.225 506 S C 0.447 175.048 174.600 0.001 0.000 0.977 506 S CA -0.163 58.035 58.200 -0.004 0.000 0.926 506 S CB -0.594 62.608 63.200 0.003 0.000 0.769 506 S HN 0.588 nan 8.310 nan 0.000 0.533 507 S N 4.738 120.443 115.700 0.008 0.000 2.499 507 S HA 0.385 4.855 4.470 -0.000 0.000 0.275 507 S C -2.432 172.167 174.600 -0.001 0.000 1.257 507 S CA -1.051 57.162 58.200 0.022 0.000 1.050 507 S CB 0.742 63.966 63.200 0.040 0.000 0.937 507 S HN 0.386 nan 8.310 nan 0.000 0.490 508 P HA 0.222 nan 4.420 nan 0.000 0.271 508 P C -0.678 176.589 177.300 -0.055 0.000 1.216 508 P CA -0.148 62.903 63.100 -0.081 0.000 0.776 508 P CB 0.467 32.202 31.700 0.059 0.000 0.881 509 I N 1.992 122.438 120.570 -0.207 0.000 2.359 509 I HA 0.245 4.415 4.170 -0.000 0.000 0.294 509 I C 0.893 176.984 176.117 -0.044 0.000 0.987 509 I CA -0.020 61.234 61.300 -0.075 0.000 1.225 509 I CB 1.440 39.332 38.000 -0.180 0.000 1.366 509 I HN 0.444 nan 8.210 nan 0.000 0.466 510 S N 3.812 119.623 115.700 0.185 0.000 2.704 510 S HA 0.484 4.954 4.470 -0.000 0.000 0.296 510 S C -0.058 174.664 174.600 0.205 0.000 1.138 510 S CA -0.804 57.578 58.200 0.303 0.000 0.875 510 S CB 1.630 65.059 63.200 0.382 0.000 1.151 510 S HN 0.662 nan 8.310 nan 0.000 0.500 511 N N -0.343 118.458 118.700 0.169 0.000 2.708 511 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 511 N C -0.593 174.987 175.510 0.118 0.000 1.097 511 N CA 0.683 53.803 53.050 0.116 0.000 0.710 511 N CB -1.645 36.903 38.487 0.101 0.000 1.032 511 N HN 0.778 nan 8.380 nan 0.000 0.551 512 L N 0.336 121.612 121.223 0.090 0.000 2.418 512 L HA 0.243 4.583 4.340 -0.000 0.000 0.274 512 L C -0.206 176.676 176.870 0.021 0.000 1.135 512 L CA -0.213 54.658 54.840 0.051 0.000 0.870 512 L CB 0.630 42.616 42.059 -0.122 0.000 1.154 512 L HN -0.073 nan 8.230 nan 0.000 0.462 513 V N 6.603 126.570 119.914 0.090 0.000 2.407 513 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 513 V C -0.554 175.653 176.094 0.188 0.000 1.018 513 V CA -0.436 61.923 62.300 0.099 0.000 0.842 513 V CB 1.335 33.211 31.823 0.088 0.000 0.996 513 V HN 0.564 nan 8.190 nan 0.000 0.426 514 F N 6.031 125.977 119.950 -0.008 0.000 2.444 514 F HA 0.771 5.298 4.527 -0.000 0.000 0.342 514 F C -0.748 175.125 175.800 0.122 0.000 1.121 514 F CA -0.797 57.251 58.000 0.080 0.000 0.997 514 F CB 1.535 40.554 39.000 0.033 0.000 1.130 514 F HN 0.433 nan 8.300 nan 0.000 0.454 515 L N 7.486 128.465 121.223 -0.407 0.000 2.356 515 L HA 0.651 4.991 4.340 -0.000 0.000 0.277 515 L C -2.049 174.532 176.870 -0.483 0.000 0.996 515 L CA -0.739 53.913 54.840 -0.314 0.000 0.822 515 L CB 1.564 43.555 42.059 -0.113 0.000 1.256 515 L HN 0.662 nan 8.230 nan 0.000 0.413 516 L N 5.020 126.057 121.223 -0.310 0.000 2.385 516 L HA 0.963 5.303 4.340 -0.000 0.000 0.273 516 L C -0.934 175.916 176.870 -0.033 0.000 0.990 516 L CA -0.136 54.610 54.840 -0.156 0.000 0.821 516 L CB 1.719 43.719 42.059 -0.097 0.000 1.279 516 L HN 0.769 nan 8.230 nan 0.000 0.412 517 A N 4.070 126.906 122.820 0.027 0.000 2.413 517 A HA 0.900 5.220 4.320 -0.000 0.000 0.307 517 A C -1.565 176.056 177.584 0.062 0.000 1.087 517 A CA -0.552 51.503 52.037 0.030 0.000 0.750 517 A CB 1.945 20.954 19.000 0.015 0.000 1.296 517 A HN 0.557 nan 8.150 nan 0.000 0.423 518 V N 1.518 121.459 119.914 0.046 0.000 3.074 518 V HA 0.564 4.684 4.120 -0.000 0.000 0.314 518 V C -2.253 173.865 176.094 0.040 0.000 1.117 518 V CA -1.768 60.564 62.300 0.054 0.000 1.014 518 V CB 2.164 34.012 31.823 0.042 0.000 1.057 518 V HN 0.908 nan 8.190 nan 0.000 0.438 519 P HA 0.234 nan 4.420 nan 0.000 0.267 519 P C 0.696 178.008 177.300 0.021 0.000 1.200 519 P CA 0.293 63.410 63.100 0.029 0.000 0.772 519 P CB 0.423 32.140 31.700 0.028 0.000 0.855 520 K N 1.122 121.531 120.400 0.015 0.000 2.160 520 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 520 K C 1.959 178.566 176.600 0.011 0.000 1.047 520 K CA 2.408 58.702 56.287 0.011 0.000 0.930 520 K CB -1.755 30.750 32.500 0.008 0.000 0.720 520 K HN 0.671 nan 8.250 nan 0.000 0.450 521 S N -0.342 115.364 115.700 0.012 0.000 2.474 521 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 521 S C 1.140 175.747 174.600 0.011 0.000 0.997 521 S CA 0.522 58.728 58.200 0.010 0.000 0.949 521 S CB -0.439 62.767 63.200 0.010 0.000 0.766 521 S HN 0.601 nan 8.310 nan 0.000 0.517 522 M N 0.953 120.561 119.600 0.014 0.000 2.649 522 M HA 0.481 4.961 4.480 -0.000 0.000 0.294 522 M C -0.246 176.061 176.300 0.012 0.000 1.206 522 M CA -0.501 54.807 55.300 0.014 0.000 0.928 522 M CB 1.801 34.413 32.600 0.019 0.000 1.571 522 M HN 0.080 nan 8.290 nan 0.000 0.501 523 S N 1.335 117.041 115.700 0.010 0.000 2.756 523 S HA 0.524 4.994 4.470 -0.000 0.000 0.303 523 S C -1.140 173.463 174.600 0.004 0.000 1.135 523 S CA -0.727 57.477 58.200 0.007 0.000 1.066 523 S CB 0.649 63.852 63.200 0.005 0.000 1.008 523 S HN 0.534 nan 8.310 nan 0.000 0.482 527 Q N 2.105 121.900 119.800 -0.008 0.000 2.382 527 Q HA 0.365 4.705 4.340 -0.000 0.000 0.229 527 Q C -2.281 173.718 176.000 -0.002 0.000 1.006 527 Q CA -1.691 54.108 55.803 -0.008 0.000 0.916 527 Q CB 0.445 29.173 28.738 -0.017 0.000 1.235 527 Q HN 0.290 nan 8.270 nan 0.000 0.512 528 P HA -0.104 nan 4.420 nan 0.000 0.269 528 P C -0.984 176.315 177.300 -0.002 0.000 1.209 528 P CA 0.116 63.218 63.100 0.002 0.000 0.776 528 P CB 0.415 32.115 31.700 -0.000 0.000 0.876 529 Q N 1.334 121.137 119.800 0.005 0.000 2.315 529 Q HA -0.004 4.336 4.340 -0.000 0.000 0.289 529 Q C 1.199 177.184 176.000 -0.024 0.000 1.044 529 Q CA 0.254 56.050 55.803 -0.012 0.000 0.920 529 Q CB 0.473 29.201 28.738 -0.016 0.000 1.214 529 Q HN 0.564 nan 8.270 nan 0.000 0.392 530 S N 1.693 117.371 115.700 -0.036 0.000 2.399 530 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 530 S C 0.781 175.374 174.600 -0.010 0.000 1.022 530 S CA 0.775 58.962 58.200 -0.023 0.000 0.983 530 S CB 0.222 63.407 63.200 -0.025 0.000 0.803 530 S HN 0.494 nan 8.310 nan 0.000 0.480 531 S N 0.623 116.311 115.700 -0.020 0.000 2.655 531 S HA 0.395 4.864 4.470 -0.000 0.000 0.266 531 S C -0.965 173.624 174.600 -0.019 0.000 1.149 531 S CA -0.283 57.920 58.200 0.005 0.000 0.818 531 S CB 0.442 63.666 63.200 0.040 0.000 1.130 531 S HN 0.637 nan 8.310 nan 0.000 0.476 532 N N 0.219 118.937 118.700 0.030 0.000 2.197 532 N HA 0.314 5.054 4.740 -0.000 0.000 0.228 532 N C -0.564 175.007 175.510 0.102 0.000 1.212 532 N CA -0.390 52.672 53.050 0.020 0.000 0.883 532 N CB 0.550 39.057 38.487 0.034 0.000 1.107 532 N HN 0.298 nan 8.380 nan 0.000 0.519 533 F N 2.264 122.181 119.950 -0.055 0.000 2.601 533 F HA 0.609 5.135 4.527 -0.000 0.000 0.309 533 F C -1.740 174.037 175.800 -0.038 0.000 1.089 533 F CA -0.983 56.996 58.000 -0.035 0.000 0.940 533 F CB 1.904 40.895 39.000 -0.015 0.000 1.273 533 F HN 0.002 nan 8.300 nan 0.000 0.450 534 M N 7.043 125.995 119.600 -1.080 0.000 2.465 534 M HA 0.533 5.013 4.480 -0.000 0.000 0.284 534 M C -1.330 174.387 176.300 -0.972 0.000 1.212 534 M CA -0.998 53.820 55.300 -0.803 0.000 0.910 534 M CB 2.200 34.599 32.600 -0.335 0.000 1.725 534 M HN 0.691 nan 8.290 nan 0.000 0.477 535 I N 0.172 120.432 120.570 -0.516 0.000 3.004 535 I HA 0.636 4.806 4.170 -0.000 0.000 0.287 535 I C 0.765 176.769 176.117 -0.189 0.000 1.144 535 I CA -0.206 60.935 61.300 -0.265 0.000 1.353 535 I CB 0.340 38.316 38.000 -0.041 0.000 1.417 535 I HN 0.896 nan 8.210 nan 0.000 0.602 536 G N 2.245 110.987 108.800 -0.097 0.000 2.287 536 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.235 536 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.235 536 G C 0.312 175.176 174.900 -0.060 0.000 1.258 536 G CA 0.366 45.428 45.100 -0.064 0.000 0.884 536 G HN 1.057 nan 8.290 nan 0.000 0.518 537 N N -1.210 117.455 118.700 -0.059 0.000 2.713 537 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 537 N C 0.645 176.122 175.510 -0.055 0.000 1.117 537 N CA 0.409 53.429 53.050 -0.049 0.000 0.770 537 N CB -0.912 37.556 38.487 -0.032 0.000 1.137 537 N HN 1.039 nan 8.380 nan 0.000 0.566 538 A N 0.821 123.597 122.820 -0.074 0.000 2.522 538 A HA 0.296 4.616 4.320 -0.000 0.000 0.256 538 A C 0.532 178.085 177.584 -0.053 0.000 1.086 538 A CA 0.171 52.168 52.037 -0.066 0.000 0.763 538 A CB 0.387 19.329 19.000 -0.096 0.000 1.024 538 A HN 0.197 nan 8.150 nan 0.000 0.502 539 K N 3.072 123.449 120.400 -0.038 0.000 2.297 539 K HA 0.255 4.575 4.320 -0.000 0.000 0.286 539 K C -0.292 176.305 176.600 -0.005 0.000 1.053 539 K CA 0.107 56.374 56.287 -0.034 0.000 0.940 539 K CB -0.092 32.382 32.500 -0.042 0.000 1.019 539 K HN 0.866 nan 8.250 nan 0.000 0.475 540 D N 2.575 122.987 120.400 0.020 0.000 2.686 540 D HA -0.174 4.466 4.640 -0.000 0.000 0.235 540 D C 0.955 177.312 176.300 0.094 0.000 1.160 540 D CA 1.413 55.485 54.000 0.121 0.000 0.645 540 D CB -1.308 39.597 40.800 0.176 0.000 1.039 540 D HN 0.807 nan 8.370 nan 0.000 0.423 541 G N -0.797 108.025 108.800 0.036 0.000 2.443 541 G HA2 0.109 4.069 3.960 -0.000 0.000 0.219 541 G HA3 0.109 4.069 3.960 -0.000 0.000 0.219 541 G C 0.808 175.711 174.900 0.005 0.000 1.131 541 G CA 0.331 45.428 45.100 -0.004 0.000 0.775 541 G HN 0.476 nan 8.290 nan 0.000 0.547 542 I N 0.024 120.620 120.570 0.042 0.000 2.686 542 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 542 I C -0.629 175.553 176.117 0.108 0.000 1.114 542 I CA -0.759 60.550 61.300 0.015 0.000 1.038 542 I CB 2.685 40.603 38.000 -0.136 0.000 1.238 542 I HN 0.104 nan 8.210 nan 0.000 0.420 543 S N 4.210 119.908 115.700 -0.004 0.000 2.607 543 S HA 0.696 5.166 4.470 -0.000 0.000 0.273 543 S C -1.227 173.303 174.600 -0.118 0.000 1.148 543 S CA -0.762 57.353 58.200 -0.142 0.000 0.833 543 S CB 2.443 65.392 63.200 -0.419 0.000 1.130 543 S HN 0.679 nan 8.310 nan 0.000 0.470 544 Q N 0.377 120.075 119.800 -0.170 0.000 2.263 544 Q HA 0.432 4.772 4.340 -0.000 0.000 0.262 544 Q C -1.659 174.254 176.000 -0.146 0.000 0.984 544 Q CA -0.233 55.517 55.803 -0.088 0.000 0.813 544 Q CB 1.967 30.733 28.738 0.046 0.000 1.299 544 Q HN 0.831 nan 8.270 nan 0.000 0.428 545 E N 1.904 122.033 120.200 -0.118 0.000 2.242 545 E HA 0.798 5.148 4.350 -0.000 0.000 0.275 545 E C -0.767 175.792 176.600 -0.069 0.000 1.002 545 E CA -0.422 55.912 56.400 -0.111 0.000 0.841 545 E CB 1.424 31.072 29.700 -0.087 0.000 1.109 545 E HN 0.746 nan 8.360 nan 0.000 0.394 546 G N 0.923 109.680 108.800 -0.072 0.000 2.600 546 G HA2 0.507 4.467 3.960 -0.000 0.000 0.293 546 G HA3 0.507 4.467 3.960 -0.000 0.000 0.293 546 G C -1.156 173.714 174.900 -0.050 0.000 1.408 546 G CA -0.314 44.755 45.100 -0.052 0.000 0.782 546 G HN 0.591 nan 8.290 nan 0.000 0.482 547 T N -2.041 112.492 114.554 -0.035 0.000 2.906 547 T HA 0.742 5.092 4.350 -0.000 0.000 0.295 547 T C -0.763 173.924 174.700 -0.021 0.000 1.061 547 T CA -0.673 61.411 62.100 -0.026 0.000 1.000 547 T CB 1.885 70.744 68.868 -0.014 0.000 1.103 547 T HN 0.535 nan 8.240 nan 0.000 0.486 548 I N 1.826 122.388 120.570 -0.013 0.000 2.355 548 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 548 I C 0.252 176.370 176.117 0.003 0.000 0.999 548 I CA -0.744 60.555 61.300 -0.003 0.000 1.163 548 I CB 1.609 39.611 38.000 0.005 0.000 1.316 548 I HN 0.692 nan 8.210 nan 0.000 0.454 549 E N 4.881 125.083 120.200 0.004 0.000 2.254 549 E HA 0.350 4.700 4.350 -0.000 0.000 0.261 549 E C -0.175 176.430 176.600 0.008 0.000 1.051 549 E CA -0.703 55.700 56.400 0.005 0.000 0.902 549 E CB 0.544 30.246 29.700 0.003 0.000 1.168 549 E HN 0.497 nan 8.360 nan 0.000 0.423 550 N N -1.055 117.650 118.700 0.008 0.000 2.725 550 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 550 N C -0.968 174.548 175.510 0.011 0.000 1.103 550 N CA 1.108 54.163 53.050 0.009 0.000 0.707 550 N CB -1.669 36.823 38.487 0.008 0.000 1.043 550 N HN 0.492 nan 8.380 nan 0.000 0.553 562 K N 5.186 125.709 120.400 0.206 0.000 2.235 562 K HA 0.668 4.987 4.320 -0.000 0.000 0.266 562 K C -0.870 175.829 176.600 0.164 0.000 0.980 562 K CA -0.628 55.729 56.287 0.116 0.000 0.849 562 K CB 1.315 33.831 32.500 0.027 0.000 1.098 562 K HN 0.933 nan 8.250 nan 0.000 0.445 563 W N 3.283 124.626 121.300 0.072 0.000 2.864 563 W HA 0.581 5.241 4.660 -0.000 0.000 0.343 563 W C -1.610 174.912 176.519 0.005 0.000 1.109 563 W CA -1.099 56.238 57.345 -0.013 0.000 1.192 563 W CB 0.875 30.426 29.460 0.152 0.000 1.426 563 W HN 0.508 nan 8.180 nan 0.000 0.529 564 K N 1.761 122.286 120.400 0.208 0.000 2.501 564 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 564 K C -2.419 174.434 176.600 0.423 0.000 0.934 564 K CA -0.650 55.756 56.287 0.199 0.000 0.797 564 K CB 3.144 35.658 32.500 0.024 0.000 1.270 564 K HN 0.460 nan 8.250 nan 0.000 0.431 565 V N 3.509 123.769 119.914 0.576 0.000 2.656 565 V HA 0.530 4.650 4.120 -0.000 0.000 0.307 565 V C -1.634 174.704 176.094 0.406 0.000 1.051 565 V CA -0.649 61.999 62.300 0.581 0.000 0.893 565 V CB 1.917 34.187 31.823 0.746 0.000 0.999 565 V HN 0.930 nan 8.190 nan 0.000 0.426 566 N N 4.907 123.797 118.700 0.318 0.000 2.284 566 N HA 0.839 5.579 4.740 -0.000 0.000 0.300 566 N C -1.552 174.129 175.510 0.285 0.000 1.047 566 N CA -0.438 52.733 53.050 0.201 0.000 0.821 566 N CB 1.878 40.427 38.487 0.104 0.000 1.337 566 N HN 0.761 nan 8.380 nan 0.000 0.482 567 Y N -2.053 118.286 120.300 0.065 0.000 2.750 567 Y HA 0.716 5.266 4.550 -0.000 0.000 0.335 567 Y C -1.435 174.492 175.900 0.045 0.000 1.252 567 Y CA -1.219 56.908 58.100 0.045 0.000 1.064 567 Y CB 0.737 39.215 38.460 0.031 0.000 1.321 567 Y HN 0.276 nan 8.280 nan 0.000 0.451 568 S N 1.015 116.833 115.700 0.197 0.000 2.482 568 S HA 0.788 5.258 4.470 -0.000 0.000 0.303 568 S C -1.428 173.287 174.600 0.192 0.000 1.091 568 S CA -0.730 57.529 58.200 0.099 0.000 1.057 568 S CB 1.655 64.912 63.200 0.095 0.000 1.031 568 S HN 0.981 nan 8.310 nan 0.000 0.485 569 V N 3.429 123.411 119.914 0.114 0.000 2.924 569 V HA 0.415 4.535 4.120 -0.000 0.000 0.300 569 V C -1.189 174.950 176.094 0.076 0.000 1.227 569 V CA -0.667 61.716 62.300 0.138 0.000 0.954 569 V CB 1.688 33.650 31.823 0.231 0.000 1.055 569 V HN 0.961 nan 8.190 nan 0.000 0.429 570 N N 4.094 122.837 118.700 0.071 0.000 2.735 570 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 570 N C 0.806 176.338 175.510 0.038 0.000 1.083 570 N CA 2.014 55.093 53.050 0.049 0.000 0.703 570 N CB -1.452 37.060 38.487 0.041 0.000 1.005 570 N HN 2.045 nan 8.380 nan 0.000 0.550 571 S N -2.638 113.088 115.700 0.043 0.000 3.521 571 S HA -0.234 4.235 4.470 -0.000 0.000 0.328 571 S C 0.591 175.201 174.600 0.016 0.000 1.165 571 S CA 2.103 60.321 58.200 0.031 0.000 0.941 571 S CB -1.984 61.231 63.200 0.026 0.000 0.951 571 S HN 1.314 nan 8.310 nan 0.000 0.539 572 T N -1.931 112.628 114.554 0.009 0.000 2.916 572 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 572 T C -1.000 173.673 174.700 -0.046 0.000 1.055 572 T CA -0.830 61.261 62.100 -0.015 0.000 1.009 572 T CB 1.642 70.499 68.868 -0.017 0.000 1.118 572 T HN 0.231 nan 8.240 nan 0.000 0.497 573 Q N 0.774 120.535 119.800 -0.065 0.000 2.278 573 Q HA 0.706 5.046 4.340 -0.000 0.000 0.257 573 Q C -0.512 175.379 176.000 -0.181 0.000 0.928 573 Q CA -0.525 55.215 55.803 -0.106 0.000 0.932 573 Q CB 1.549 30.249 28.738 -0.064 0.000 1.221 573 Q HN 0.983 nan 8.270 nan 0.000 0.434 574 A N 2.303 124.906 122.820 -0.361 0.000 2.340 574 A HA 0.727 5.047 4.320 -0.000 0.000 0.331 574 A C -0.712 176.641 177.584 -0.386 0.000 1.140 574 A CA -0.516 51.228 52.037 -0.488 0.000 0.801 574 A CB 1.460 19.865 19.000 -0.993 0.000 1.234 574 A HN 0.721 nan 8.150 nan 0.000 0.469 575 E N 1.037 121.134 120.200 -0.171 0.000 2.304 575 E HA 0.478 4.828 4.350 -0.000 0.000 0.277 575 E C -1.596 175.050 176.600 0.077 0.000 0.898 575 E CA -0.272 56.121 56.400 -0.011 0.000 0.764 575 E CB 1.583 31.276 29.700 -0.011 0.000 1.216 575 E HN 0.691 nan 8.360 nan 0.000 0.419 576 E N 1.692 122.015 120.200 0.205 0.000 2.272 576 E HA 0.465 4.815 4.350 -0.000 0.000 0.269 576 E C -1.218 175.417 176.600 0.058 0.000 0.877 576 E CA -0.775 55.759 56.400 0.223 0.000 0.755 576 E CB 2.334 32.311 29.700 0.463 0.000 1.192 576 E HN 0.546 nan 8.360 nan 0.000 0.422 577 T N -0.865 113.516 114.554 -0.288 0.000 2.883 577 T HA 0.923 5.273 4.350 -0.000 0.000 0.301 577 T C -0.878 173.231 174.700 -0.984 0.000 1.158 577 T CA -0.548 61.104 62.100 -0.746 0.000 1.007 577 T CB 1.943 70.593 68.868 -0.363 0.000 1.186 577 T HN 0.662 nan 8.240 nan 0.000 0.499 578 A N 0.700 122.703 122.820 -1.362 0.000 2.483 578 A HA 0.686 5.005 4.320 -0.000 0.000 0.294 578 A C -1.743 175.525 177.584 -0.527 0.000 1.077 578 A CA -0.736 50.862 52.037 -0.731 0.000 0.633 578 A CB 0.859 19.667 19.000 -0.320 0.000 1.318 578 A HN 1.367 nan 8.150 nan 0.000 0.455 579 V N 0.729 120.586 119.914 -0.096 0.000 2.378 579 V HA 0.586 4.706 4.120 -0.000 0.000 0.288 579 V C -0.907 175.354 176.094 0.279 0.000 1.016 579 V CA -0.160 62.191 62.300 0.085 0.000 0.840 579 V CB 0.955 32.799 31.823 0.034 0.000 0.994 579 V HN 0.847 nan 8.190 nan 0.000 0.431 580 F N 3.472 123.587 119.950 0.275 0.000 2.444 580 F HA 0.634 5.161 4.527 -0.000 0.000 0.342 580 F C 0.463 176.387 175.800 0.207 0.000 1.121 580 F CA -0.045 58.123 58.000 0.280 0.000 0.997 580 F CB 1.683 40.912 39.000 0.382 0.000 1.130 580 F HN 0.463 nan 8.300 nan 0.000 0.454 581 T N 7.385 121.601 114.554 -0.563 0.000 2.767 581 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 581 T C 0.045 174.323 174.700 -0.703 0.000 0.963 581 T CA -0.489 61.355 62.100 -0.426 0.000 1.019 581 T CB 0.545 69.261 68.868 -0.254 0.000 0.923 581 T HN 0.417 nan 8.240 nan 0.000 0.468 582 L N 6.018 127.110 121.223 -0.219 0.000 2.426 582 L HA 0.300 4.640 4.340 -0.000 0.000 0.271 582 L C -1.470 175.377 176.870 -0.039 0.000 1.169 582 L CA -1.902 52.939 54.840 0.001 0.000 0.836 582 L CB -0.130 42.032 42.059 0.171 0.000 1.112 582 L HN 0.376 nan 8.230 nan 0.000 0.465 583 P HA 0.014 nan 4.420 nan 0.000 0.271 583 P C -0.945 176.375 177.300 0.032 0.000 1.233 583 P CA -0.351 62.761 63.100 0.019 0.000 0.789 583 P CB 0.470 32.206 31.700 0.060 0.000 0.951 584 N N 0.074 118.785 118.700 0.019 0.000 2.470 584 N HA 0.221 4.961 4.740 -0.000 0.000 0.268 584 N C -0.169 175.359 175.510 0.029 0.000 1.136 584 N CA -0.090 52.973 53.050 0.021 0.000 0.961 584 N CB 0.766 39.260 38.487 0.011 0.000 1.067 584 N HN 0.166 nan 8.380 nan 0.000 0.468 585 V N 0.000 119.934 119.914 0.033 0.000 2.409 585 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 585 V CA 0.000 62.319 62.300 0.033 0.000 1.235 585 V CB 0.000 31.849 31.823 0.043 0.000 1.184 585 V HN 0.000 nan 8.190 nan 0.000 0.556