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 3ng8_1_B DATA FIRST_RESID 470 DATA SEQUENCE EYGYIVTDQK PLSLAAGVKL LEILAEHVHM SSGSFINIAV VGPALTFRIR DATA SEQUENCE HNEQNLSLAD VTQQAGLVKS ELEAQTGLQI LQTGVGQ 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 E HA 0.000 nan 4.350 nan 0.000 0.291 470 E C 0.000 176.641 176.600 0.069 0.000 1.382 470 E CA 0.000 56.404 56.400 0.006 0.000 0.976 470 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 471 Y N -1.190 119.085 120.300 -0.041 0.000 2.553 471 Y HA 0.832 5.350 4.550 -0.054 0.000 0.347 471 Y C -0.016 175.759 175.900 -0.208 0.000 1.019 471 Y CA -1.017 57.015 58.100 -0.112 0.000 1.032 471 Y CB 1.306 39.714 38.460 -0.088 0.000 1.284 471 Y HN 0.486 nan 8.280 nan 0.000 0.466 472 G N 1.065 109.583 108.800 -0.471 0.000 2.451 472 G HA2 0.515 4.362 3.960 -0.187 0.000 0.303 472 G HA3 0.515 4.362 3.960 -0.187 0.000 0.303 472 G C -1.829 172.700 174.900 -0.618 0.000 1.166 472 G CA -0.712 43.911 45.100 -0.795 0.000 0.884 472 G HN 0.969 nan 8.290 nan 0.000 0.514 473 Y N -1.468 118.635 120.300 -0.328 0.000 2.609 473 Y HA 0.749 5.208 4.550 -0.150 0.000 0.336 473 Y C -1.190 174.761 175.900 0.085 0.000 1.129 473 Y CA -1.813 56.259 58.100 -0.048 0.000 1.040 473 Y CB 1.384 39.888 38.460 0.073 0.000 1.310 473 Y HN 0.441 nan 8.280 nan 0.000 0.460 474 I N 3.058 123.825 120.570 0.327 0.000 2.447 474 I HA 0.464 4.522 4.170 -0.187 0.000 0.287 474 I C -1.135 175.128 176.117 0.244 0.000 1.023 474 I CA -1.215 60.215 61.300 0.216 0.000 1.083 474 I CB 2.151 40.236 38.000 0.143 0.000 1.245 474 I HN 0.502 nan 8.210 nan 0.000 0.434 475 V N 5.079 125.132 119.914 0.232 0.000 2.407 475 V HA 0.398 4.406 4.120 -0.187 0.000 0.278 475 V C 0.594 176.741 176.094 0.089 0.000 1.037 475 V CA -0.333 62.059 62.300 0.153 0.000 0.900 475 V CB 1.386 33.296 31.823 0.146 0.000 0.983 475 V HN 0.893 nan 8.190 nan 0.000 0.459 476 T N 0.189 114.779 114.554 0.061 0.000 2.889 476 T HA 0.331 4.568 4.350 -0.187 0.000 0.278 476 T C 0.604 175.320 174.700 0.027 0.000 0.995 476 T CA -0.173 61.950 62.100 0.038 0.000 0.966 476 T CB 1.528 70.413 68.868 0.028 0.000 1.237 476 T HN 0.658 nan 8.240 nan 0.000 0.591 477 D N -0.997 119.414 120.400 0.018 0.000 2.339 477 D HA 0.030 4.558 4.640 -0.187 0.000 0.217 477 D C 0.126 176.432 176.300 0.010 0.000 1.050 477 D CA -0.092 53.916 54.000 0.013 0.000 0.856 477 D CB -0.068 40.737 40.800 0.010 0.000 0.922 477 D HN 0.328 nan 8.370 nan 0.000 0.518 478 Q N 0.817 120.623 119.800 0.010 0.000 2.288 478 Q HA 0.272 4.500 4.340 -0.187 0.000 0.254 478 Q C -0.044 175.959 176.000 0.006 0.000 0.932 478 Q CA 0.069 55.876 55.803 0.007 0.000 0.902 478 Q CB 1.609 30.351 28.738 0.007 0.000 1.203 478 Q HN 0.071 nan 8.270 nan 0.000 0.415 479 K N 3.315 123.717 120.400 0.003 0.000 2.592 479 K HA 0.383 4.591 4.320 -0.187 0.000 0.212 479 K C -2.087 174.512 176.600 -0.001 0.000 1.013 479 K CA -1.275 55.013 56.287 0.001 0.000 1.034 479 K CB 1.294 33.794 32.500 0.000 0.000 1.292 479 K HN 0.544 nan 8.250 nan 0.000 0.521 480 P HA 0.364 nan 4.420 nan 0.000 0.284 480 P C -0.541 176.760 177.300 0.002 0.000 1.287 480 P CA -0.956 62.144 63.100 -0.000 0.000 0.824 480 P CB 1.027 32.725 31.700 -0.003 0.000 1.180 481 L N 1.322 122.548 121.223 0.004 0.000 2.410 481 L HA 0.215 4.443 4.340 -0.187 0.000 0.273 481 L C 0.563 177.435 176.870 0.003 0.000 1.152 481 L CA 0.291 55.135 54.840 0.006 0.000 0.855 481 L CB 0.111 42.178 42.059 0.014 0.000 1.129 481 L HN 0.592 nan 8.230 nan 0.000 0.463 482 S N 4.268 119.969 115.700 0.001 0.000 2.592 482 S HA 0.148 4.506 4.470 -0.187 0.000 0.271 482 S C 1.019 175.618 174.600 -0.000 0.000 1.326 482 S CA -0.493 57.707 58.200 -0.000 0.000 1.024 482 S CB 0.887 64.086 63.200 -0.002 0.000 0.921 482 S HN 0.760 nan 8.310 nan 0.000 0.527 483 L N 2.636 123.859 121.223 -0.000 0.000 2.046 483 L HA 0.051 4.279 4.340 -0.187 0.000 0.208 483 L C 2.622 179.490 176.870 -0.005 0.000 1.077 483 L CA 2.421 57.261 54.840 -0.000 0.000 0.747 483 L CB -1.581 40.478 42.059 0.001 0.000 0.896 483 L HN 0.967 nan 8.230 nan 0.000 0.432 484 A N -0.563 122.254 122.820 -0.005 0.000 1.908 484 A HA -0.154 4.054 4.320 -0.187 0.000 0.218 484 A C 2.438 180.015 177.584 -0.013 0.000 1.181 484 A CA 1.994 54.026 52.037 -0.008 0.000 0.627 484 A CB -1.168 17.829 19.000 -0.005 0.000 0.818 484 A HN 0.577 nan 8.150 nan 0.000 0.445 485 A N -0.650 122.164 122.820 -0.011 0.000 1.930 485 A HA 0.191 4.399 4.320 -0.187 0.000 0.217 485 A C 2.402 179.971 177.584 -0.025 0.000 1.175 485 A CA 1.766 53.794 52.037 -0.015 0.000 0.627 485 A CB -1.316 17.679 19.000 -0.009 0.000 0.815 485 A HN 0.715 nan 8.150 nan 0.000 0.443 486 G N -0.462 108.325 108.800 -0.021 0.000 2.418 486 G HA2 -0.131 3.716 3.960 -0.187 0.000 0.217 486 G HA3 -0.131 3.716 3.960 -0.187 0.000 0.217 486 G C 1.487 176.345 174.900 -0.070 0.000 1.158 486 G CA 1.256 46.337 45.100 -0.032 0.000 0.771 486 G HN 0.309 nan 8.290 nan 0.000 0.545 487 V N 0.785 120.667 119.914 -0.053 0.000 2.490 487 V HA -0.139 3.869 4.120 -0.187 0.000 0.250 487 V C 2.657 178.709 176.094 -0.071 0.000 1.061 487 V CA 2.207 64.468 62.300 -0.066 0.000 1.064 487 V CB -0.326 31.480 31.823 -0.029 0.000 0.670 487 V HN 0.479 nan 8.190 nan 0.000 0.461 488 K N 0.133 120.502 120.400 -0.051 0.000 2.057 488 K HA -0.171 4.037 4.320 -0.187 0.000 0.207 488 K C 2.108 178.669 176.600 -0.065 0.000 1.049 488 K CA 1.583 57.844 56.287 -0.043 0.000 0.931 488 K CB -0.270 32.214 32.500 -0.028 0.000 0.714 488 K HN 0.384 nan 8.250 nan 0.000 0.440 489 L N 0.851 122.022 121.223 -0.087 0.000 2.013 489 L HA -0.243 3.985 4.340 -0.187 0.000 0.212 489 L C 2.407 179.156 176.870 -0.201 0.000 1.073 489 L CA 1.327 56.095 54.840 -0.120 0.000 0.753 489 L CB -0.453 41.534 42.059 -0.121 0.000 0.890 489 L HN 0.266 nan 8.230 nan 0.000 0.432 490 L N -0.831 120.214 121.223 -0.297 0.000 2.093 490 L HA -0.185 4.043 4.340 -0.187 0.000 0.208 490 L C 2.534 179.313 176.870 -0.151 0.000 1.085 490 L CA 1.100 55.651 54.840 -0.481 0.000 0.755 490 L CB -0.525 41.160 42.059 -0.623 0.000 0.904 490 L HN 0.304 nan 8.230 nan 0.000 0.435 491 E N 0.492 120.651 120.200 -0.068 0.000 2.058 491 E HA -0.231 4.007 4.350 -0.187 0.000 0.194 491 E C 2.261 178.872 176.600 0.017 0.000 0.997 491 E CA 1.394 57.796 56.400 0.003 0.000 0.801 491 E CB -0.148 29.549 29.700 -0.005 0.000 0.746 491 E HN 0.493 nan 8.360 nan 0.000 0.450 492 I N 1.002 121.576 120.570 0.006 0.000 2.179 492 I HA -0.280 3.778 4.170 -0.187 0.000 0.242 492 I C 2.428 178.625 176.117 0.132 0.000 1.088 492 I CA 0.926 62.264 61.300 0.062 0.000 1.357 492 I CB -0.249 37.783 38.000 0.054 0.000 1.051 492 I HN 0.086 nan 8.210 nan 0.000 0.409 493 L N 0.622 121.875 121.223 0.051 0.000 2.012 493 L HA -0.257 3.971 4.340 -0.187 0.000 0.210 493 L C 2.887 179.852 176.870 0.159 0.000 1.073 493 L CA 1.543 56.429 54.840 0.077 0.000 0.748 493 L CB -0.727 41.303 42.059 -0.049 0.000 0.891 493 L HN 0.279 nan 8.230 nan 0.000 0.431 494 A N -0.336 122.609 122.820 0.208 0.000 1.908 494 A HA -0.248 3.960 4.320 -0.187 0.000 0.218 494 A C 2.157 179.749 177.584 0.013 0.000 1.181 494 A CA 1.851 53.983 52.037 0.159 0.000 0.627 494 A CB -0.491 18.612 19.000 0.171 0.000 0.818 494 A HN 0.479 nan 8.150 nan 0.000 0.445 495 E N -1.337 118.851 120.200 -0.020 0.000 2.110 495 E HA -0.212 4.025 4.350 -0.187 0.000 0.193 495 E C 1.851 178.244 176.600 -0.345 0.000 0.988 495 E CA 1.401 57.712 56.400 -0.149 0.000 0.804 495 E CB -0.240 29.366 29.700 -0.157 0.000 0.745 495 E HN 0.849 nan 8.360 nan 0.000 0.458 496 H N -0.675 118.279 119.070 -0.192 0.000 2.428 496 H HA -0.059 4.385 4.556 -0.187 0.000 0.296 496 H C 1.874 176.993 175.328 -0.350 0.000 1.062 496 H CA 1.320 57.209 56.048 -0.265 0.000 1.350 496 H CB 0.315 30.001 29.762 -0.126 0.000 1.403 496 H HN 0.067 nan 8.280 nan 0.000 0.533 497 V N -2.034 117.819 119.914 -0.102 0.000 3.514 497 V HA 0.103 4.111 4.120 -0.187 0.000 0.301 497 V C -0.288 175.790 176.094 -0.027 0.000 1.346 497 V CA -0.092 62.178 62.300 -0.049 0.000 1.156 497 V CB -1.285 30.550 31.823 0.021 0.000 1.029 497 V HN 0.474 nan 8.190 nan 0.000 0.428 498 H N -0.709 118.362 119.070 0.002 0.000 2.655 498 H HA -0.162 4.283 4.556 -0.186 0.000 0.313 498 H C 0.162 175.469 175.328 -0.035 0.000 1.141 498 H CA 1.214 57.249 56.048 -0.022 0.000 1.138 498 H CB -1.573 28.177 29.762 -0.019 0.000 1.446 498 H HN 0.581 nan 8.280 nan 0.000 0.415 499 M N -0.651 118.954 119.600 0.009 0.000 2.690 499 M HA 0.322 4.690 4.480 -0.187 0.000 0.302 499 M C 0.355 176.625 176.300 -0.051 0.000 1.234 499 M CA -0.906 54.368 55.300 -0.043 0.000 0.853 499 M CB 2.285 34.808 32.600 -0.129 0.000 1.748 499 M HN 0.129 nan 8.290 nan 0.000 0.469 500 S N 0.349 116.010 115.700 -0.064 0.000 2.549 500 S HA 0.066 4.424 4.470 -0.187 0.000 0.283 500 S C 1.201 175.770 174.600 -0.052 0.000 1.320 500 S CA 0.018 58.191 58.200 -0.044 0.000 1.058 500 S CB 0.610 63.784 63.200 -0.042 0.000 0.882 500 S HN 0.771 nan 8.310 nan 0.000 0.498 501 S N 3.988 119.706 115.700 0.031 0.000 2.440 501 S HA -0.059 4.299 4.470 -0.187 0.000 0.238 501 S C 1.916 176.589 174.600 0.121 0.000 1.010 501 S CA 1.017 59.307 58.200 0.149 0.000 0.972 501 S CB -0.942 62.337 63.200 0.132 0.000 0.774 501 S HN 0.929 nan 8.310 nan 0.000 0.501 502 G N 0.825 109.644 108.800 0.032 0.000 2.559 502 G HA2 -0.037 3.811 3.960 -0.187 0.000 0.216 502 G HA3 -0.037 3.811 3.960 -0.187 0.000 0.216 502 G C 1.314 176.194 174.900 -0.034 0.000 1.126 502 G CA 0.659 45.768 45.100 0.014 0.000 0.778 502 G HN 0.595 nan 8.290 nan 0.000 0.543 503 S N 0.034 115.657 115.700 -0.128 0.000 2.522 503 S HA 0.209 4.567 4.470 -0.187 0.000 0.227 503 S C 0.193 174.639 174.600 -0.255 0.000 0.986 503 S CA -0.152 57.906 58.200 -0.236 0.000 0.929 503 S CB -0.101 62.895 63.200 -0.339 0.000 0.769 503 S HN 0.245 nan 8.310 nan 0.000 0.529 504 F N 2.405 122.335 119.950 -0.033 0.000 2.438 504 F HA 0.462 4.876 4.527 -0.188 0.000 0.356 504 F C 0.433 176.252 175.800 0.032 0.000 1.099 504 F CA -1.255 56.745 58.000 -0.001 0.000 1.185 504 F CB 0.256 39.207 39.000 -0.082 0.000 1.115 504 F HN 0.038 nan 8.300 nan 0.000 0.526 505 I N -0.538 120.192 120.570 0.266 0.000 3.206 505 I HA 0.596 4.654 4.170 -0.187 0.000 0.313 505 I C 0.110 176.339 176.117 0.186 0.000 1.103 505 I CA -1.399 60.002 61.300 0.169 0.000 0.985 505 I CB 1.703 39.760 38.000 0.095 0.000 1.240 505 I HN 0.446 nan 8.210 nan 0.000 0.464 506 N N 1.080 119.853 118.700 0.122 0.000 2.725 506 N HA -0.170 4.458 4.740 -0.187 0.000 0.251 506 N C -0.933 174.644 175.510 0.111 0.000 1.031 506 N CA 0.581 53.689 53.050 0.097 0.000 0.720 506 N CB -1.142 37.398 38.487 0.089 0.000 0.930 506 N HN 0.602 nan 8.380 nan 0.000 0.543 507 I N 0.156 120.795 120.570 0.115 0.000 2.519 507 I HA 0.498 4.556 4.170 -0.187 0.000 0.287 507 I C 0.867 177.022 176.117 0.063 0.000 1.047 507 I CA -0.016 61.355 61.300 0.120 0.000 1.381 507 I CB 1.283 39.345 38.000 0.104 0.000 1.417 507 I HN 0.331 nan 8.210 nan 0.000 0.540 508 A N 5.215 128.069 122.820 0.056 0.000 2.594 508 A HA 0.736 4.944 4.320 -0.187 0.000 0.295 508 A C -1.005 176.594 177.584 0.026 0.000 1.071 508 A CA -0.623 51.426 52.037 0.020 0.000 0.685 508 A CB 1.695 20.685 19.000 -0.018 0.000 1.285 508 A HN 0.549 nan 8.150 nan 0.000 0.405 509 V N -0.752 119.169 119.914 0.012 0.000 2.483 509 V HA 0.904 4.912 4.120 -0.187 0.000 0.295 509 V C -0.445 175.645 176.094 -0.007 0.000 1.035 509 V CA -0.726 61.581 62.300 0.012 0.000 0.896 509 V CB 1.003 32.833 31.823 0.012 0.000 0.986 509 V HN 1.727 nan 8.190 nan 0.000 0.447 510 V N 5.468 125.375 119.914 -0.012 0.000 2.655 510 V HA 0.787 4.795 4.120 -0.187 0.000 0.301 510 V C 0.759 176.840 176.094 -0.022 0.000 1.082 510 V CA 0.856 63.140 62.300 -0.027 0.000 0.899 510 V CB 1.003 32.795 31.823 -0.052 0.000 1.014 510 V HN 2.193 nan 8.190 nan 0.000 0.429 511 G N 8.394 117.183 108.800 -0.018 0.000 2.651 511 G HA2 -0.225 3.623 3.960 -0.187 0.000 0.315 511 G HA3 -0.225 3.623 3.960 -0.187 0.000 0.315 511 G C -1.300 173.598 174.900 -0.003 0.000 1.258 511 G CA 0.582 45.674 45.100 -0.013 0.000 1.002 511 G HN 0.793 nan 8.290 nan 0.000 0.551 512 P HA 0.428 nan 4.420 nan 0.000 0.255 512 P C 0.313 177.630 177.300 0.029 0.000 1.248 512 P CA 1.394 64.501 63.100 0.013 0.000 0.807 512 P CB 0.194 31.902 31.700 0.013 0.000 1.150 513 A N 0.517 123.353 122.820 0.027 0.000 2.325 513 A HA 0.593 4.801 4.320 -0.187 0.000 0.333 513 A C -0.816 176.811 177.584 0.072 0.000 1.155 513 A CA -0.690 51.384 52.037 0.061 0.000 0.814 513 A CB 0.606 19.629 19.000 0.039 0.000 1.206 513 A HN 0.142 nan 8.150 nan 0.000 0.482 514 L N 2.171 123.470 121.223 0.126 0.000 2.295 514 L HA 0.728 4.956 4.340 -0.187 0.000 0.285 514 L C 0.296 177.308 176.870 0.237 0.000 1.035 514 L CA 0.364 55.295 54.840 0.153 0.000 0.806 514 L CB 1.580 43.728 42.059 0.149 0.000 1.214 514 L HN 0.839 nan 8.230 nan 0.000 0.426 515 T N 1.839 116.507 114.554 0.191 0.000 2.908 515 T HA 0.877 5.114 4.350 -0.187 0.000 0.290 515 T C -0.590 174.248 174.700 0.230 0.000 1.034 515 T CA -0.546 61.646 62.100 0.152 0.000 1.010 515 T CB 1.533 70.393 68.868 -0.014 0.000 1.068 515 T HN 0.671 nan 8.240 nan 0.000 0.481 516 F N -1.714 118.332 119.950 0.161 0.000 2.770 516 F HA 0.800 5.226 4.527 -0.169 0.000 0.313 516 F C -1.089 174.837 175.800 0.210 0.000 1.154 516 F CA -1.454 56.632 58.000 0.144 0.000 0.923 516 F CB 1.234 40.284 39.000 0.083 0.000 1.301 516 F HN 0.721 nan 8.300 nan 0.000 0.449 517 R N 0.713 121.459 120.500 0.410 0.000 2.950 517 R HA 0.826 5.054 4.340 -0.187 0.000 0.253 517 R C -1.589 174.968 176.300 0.428 0.000 1.168 517 R CA -1.289 55.010 56.100 0.332 0.000 1.014 517 R CB 2.635 33.047 30.300 0.187 0.000 1.228 517 R HN 0.703 nan 8.270 nan 0.000 0.487 518 I N 0.883 121.605 120.570 0.253 0.000 2.509 518 I HA 0.374 4.431 4.170 -0.187 0.000 0.293 518 I C 0.138 176.261 176.117 0.010 0.000 1.020 518 I CA -0.801 60.559 61.300 0.099 0.000 1.088 518 I CB 2.020 40.052 38.000 0.053 0.000 1.267 518 I HN 0.333 nan 8.210 nan 0.000 0.430 519 R N 5.544 125.988 120.500 -0.092 0.000 2.594 519 R HA 0.146 4.374 4.340 -0.187 0.000 0.272 519 R C 0.227 176.411 176.300 -0.193 0.000 1.074 519 R CA -0.472 55.518 56.100 -0.184 0.000 1.105 519 R CB 0.539 30.646 30.300 -0.320 0.000 1.008 519 R HN 0.693 nan 8.270 nan 0.000 0.472 520 H N 2.821 121.889 119.070 -0.002 0.000 3.177 520 H HA -0.092 4.352 4.556 -0.187 0.000 0.313 520 H C -1.078 174.238 175.328 -0.020 0.000 0.983 520 H CA 0.397 56.442 56.048 -0.006 0.000 1.358 520 H CB -0.079 29.683 29.762 0.000 0.000 1.294 520 H HN 0.727 nan 8.280 nan 0.000 0.587 521 N N 2.015 120.775 118.700 0.101 0.000 2.494 521 N HA 0.044 4.672 4.740 -0.187 0.000 0.270 521 N C -0.092 175.453 175.510 0.057 0.000 1.285 521 N CA -0.870 52.213 53.050 0.054 0.000 0.812 521 N CB 1.627 40.095 38.487 -0.031 0.000 1.557 521 N HN 0.672 nan 8.380 nan 0.000 0.487 522 E N 0.289 120.516 120.200 0.044 0.000 2.077 522 E HA -0.252 3.986 4.350 -0.187 0.000 0.193 522 E C 1.408 178.019 176.600 0.018 0.000 0.989 522 E CA 1.299 57.716 56.400 0.029 0.000 0.800 522 E CB 0.038 29.751 29.700 0.021 0.000 0.746 522 E HN 0.671 nan 8.360 nan 0.000 0.452 523 Q N 0.813 120.621 119.800 0.012 0.000 2.364 523 Q HA -0.171 4.057 4.340 -0.187 0.000 0.209 523 Q C -0.108 175.900 176.000 0.013 0.000 0.977 523 Q CA 0.673 56.482 55.803 0.011 0.000 0.885 523 Q CB 0.042 28.785 28.738 0.009 0.000 0.941 523 Q HN 0.225 nan 8.270 nan 0.000 0.464 524 N N -0.233 118.476 118.700 0.015 0.000 2.776 524 N HA -0.210 4.418 4.740 -0.187 0.000 0.249 524 N C -1.045 174.475 175.510 0.017 0.000 1.111 524 N CA 0.476 53.537 53.050 0.018 0.000 0.711 524 N CB -1.415 37.083 38.487 0.017 0.000 1.065 524 N HN 0.215 nan 8.380 nan 0.000 0.556 525 L N 1.614 122.843 121.223 0.010 0.000 2.361 525 L HA 0.217 4.445 4.340 -0.187 0.000 0.278 525 L C 0.925 177.806 176.870 0.018 0.000 1.113 525 L CA 0.168 55.014 54.840 0.010 0.000 0.849 525 L CB 1.001 43.055 42.059 -0.009 0.000 1.155 525 L HN 0.266 nan 8.230 nan 0.000 0.452 526 S N 4.096 119.816 115.700 0.034 0.000 2.745 526 S HA 0.437 4.795 4.470 -0.187 0.000 0.292 526 S C 1.160 175.805 174.600 0.075 0.000 1.133 526 S CA -0.871 57.355 58.200 0.045 0.000 0.998 526 S CB 0.947 64.166 63.200 0.032 0.000 1.087 526 S HN 0.637 nan 8.310 nan 0.000 0.551 527 L N 0.751 122.022 121.223 0.080 0.000 2.046 527 L HA -0.071 4.157 4.340 -0.187 0.000 0.208 527 L C 3.086 179.998 176.870 0.069 0.000 1.077 527 L CA 1.586 56.490 54.840 0.107 0.000 0.747 527 L CB -1.114 40.968 42.059 0.038 0.000 0.896 527 L HN 0.958 nan 8.230 nan 0.000 0.432 528 A N 0.135 122.971 122.820 0.026 0.000 1.873 528 A HA -0.292 3.916 4.320 -0.187 0.000 0.218 528 A C 1.953 179.553 177.584 0.026 0.000 1.193 528 A CA 2.316 54.358 52.037 0.008 0.000 0.629 528 A CB -0.662 18.338 19.000 0.001 0.000 0.826 528 A HN 0.382 nan 8.150 nan 0.000 0.447 529 D N -0.551 119.873 120.400 0.041 0.000 2.097 529 D HA -0.098 4.430 4.640 -0.187 0.000 0.195 529 D C 2.098 178.436 176.300 0.064 0.000 0.989 529 D CA 1.480 55.506 54.000 0.044 0.000 0.827 529 D CB -0.480 40.346 40.800 0.044 0.000 0.966 529 D HN 0.211 nan 8.370 nan 0.000 0.456 530 V N 1.264 121.244 119.914 0.109 0.000 2.358 530 V HA -0.220 3.788 4.120 -0.187 0.000 0.246 530 V C 2.740 178.914 176.094 0.133 0.000 1.047 530 V CA 2.205 64.603 62.300 0.163 0.000 1.035 530 V CB -0.839 31.173 31.823 0.314 0.000 0.658 530 V HN 0.387 nan 8.190 nan 0.000 0.452 531 T N -1.963 112.659 114.554 0.114 0.000 2.867 531 T HA -0.294 3.944 4.350 -0.187 0.000 0.268 531 T C 1.816 176.517 174.700 0.002 0.000 1.057 531 T CA 1.750 63.877 62.100 0.045 0.000 1.136 531 T CB -0.337 68.511 68.868 -0.034 0.000 0.874 531 T HN 0.527 nan 8.240 nan 0.000 0.466 532 Q N 0.552 120.355 119.800 0.004 0.000 2.050 532 Q HA -0.241 3.987 4.340 -0.187 0.000 0.202 532 Q C 2.577 178.572 176.000 -0.008 0.000 0.980 532 Q CA 1.850 57.649 55.803 -0.006 0.000 0.840 532 Q CB -0.248 28.490 28.738 0.000 0.000 0.898 532 Q HN 0.583 nan 8.270 nan 0.000 0.424 533 Q N 0.206 120.010 119.800 0.006 0.000 2.135 533 Q HA -0.134 4.094 4.340 -0.187 0.000 0.204 533 Q C 1.765 177.736 176.000 -0.048 0.000 0.981 533 Q CA 2.002 57.798 55.803 -0.011 0.000 0.856 533 Q CB -0.513 28.236 28.738 0.018 0.000 0.902 533 Q HN 0.479 nan 8.270 nan 0.000 0.425 534 A N -0.403 122.400 122.820 -0.028 0.000 1.972 534 A HA -0.043 4.165 4.320 -0.187 0.000 0.219 534 A C 2.229 179.776 177.584 -0.061 0.000 1.169 534 A CA 1.557 53.563 52.037 -0.051 0.000 0.635 534 A CB -1.213 17.774 19.000 -0.020 0.000 0.810 534 A HN 0.554 nan 8.150 nan 0.000 0.446 535 G N -0.333 108.438 108.800 -0.048 0.000 2.402 535 G HA2 -0.120 3.728 3.960 -0.187 0.000 0.216 535 G HA3 -0.120 3.728 3.960 -0.187 0.000 0.216 535 G C 1.537 176.404 174.900 -0.056 0.000 1.162 535 G CA 0.841 45.913 45.100 -0.046 0.000 0.777 535 G HN 0.408 nan 8.290 nan 0.000 0.539 536 L N 0.632 121.819 121.223 -0.061 0.000 2.043 536 L HA -0.093 4.135 4.340 -0.187 0.000 0.212 536 L C 2.447 179.253 176.870 -0.108 0.000 1.075 536 L CA 1.358 56.157 54.840 -0.068 0.000 0.752 536 L CB -0.211 41.812 42.059 -0.059 0.000 0.891 536 L HN 0.309 nan 8.230 nan 0.000 0.432 537 V N -4.718 115.094 119.914 -0.170 0.000 3.099 537 V HA 0.093 4.100 4.120 -0.187 0.000 0.356 537 V C 1.699 177.697 176.094 -0.160 0.000 1.364 537 V CA -0.136 62.016 62.300 -0.246 0.000 1.229 537 V CB 0.065 31.536 31.823 -0.586 0.000 1.227 537 V HN 0.269 nan 8.190 nan 0.000 0.493 538 K N 2.122 122.462 120.400 -0.100 0.000 2.063 538 K HA -0.189 4.019 4.320 -0.187 0.000 0.208 538 K C 2.357 178.925 176.600 -0.053 0.000 1.048 538 K CA 2.152 58.399 56.287 -0.067 0.000 0.928 538 K CB -0.151 32.322 32.500 -0.045 0.000 0.713 538 K HN 0.782 nan 8.250 nan 0.000 0.442 539 S N 0.115 115.786 115.700 -0.049 0.000 2.402 539 S HA -0.125 4.233 4.470 -0.187 0.000 0.229 539 S C 1.624 176.207 174.600 -0.029 0.000 1.021 539 S CA 1.135 59.316 58.200 -0.032 0.000 0.974 539 S CB -0.179 63.007 63.200 -0.024 0.000 0.800 539 S HN 0.341 nan 8.310 nan 0.000 0.484 540 E N 1.766 121.940 120.200 -0.043 0.000 2.072 540 E HA 0.083 4.321 4.350 -0.187 0.000 0.191 540 E C 2.039 178.627 176.600 -0.020 0.000 0.985 540 E CA 1.078 57.465 56.400 -0.022 0.000 0.801 540 E CB -0.505 29.185 29.700 -0.018 0.000 0.750 540 E HN 0.469 nan 8.360 nan 0.000 0.452 541 L N 0.922 122.117 121.223 -0.047 0.000 2.012 541 L HA -0.235 3.993 4.340 -0.187 0.000 0.210 541 L C 2.349 179.205 176.870 -0.023 0.000 1.073 541 L CA 1.494 56.312 54.840 -0.037 0.000 0.748 541 L CB -0.440 41.586 42.059 -0.054 0.000 0.891 541 L HN 0.172 nan 8.230 nan 0.000 0.431 542 E N 0.055 120.242 120.200 -0.022 0.000 2.051 542 E HA -0.231 4.007 4.350 -0.187 0.000 0.192 542 E C 2.297 178.892 176.600 -0.008 0.000 0.991 542 E CA 1.206 57.598 56.400 -0.013 0.000 0.799 542 E CB -0.211 29.482 29.700 -0.012 0.000 0.748 542 E HN 0.510 nan 8.360 nan 0.000 0.449 543 A N 1.093 123.909 122.820 -0.007 0.000 1.972 543 A HA -0.223 3.985 4.320 -0.187 0.000 0.219 543 A C 1.964 179.549 177.584 0.000 0.000 1.169 543 A CA 1.356 53.392 52.037 -0.002 0.000 0.635 543 A CB -0.282 18.719 19.000 0.001 0.000 0.810 543 A HN 0.184 nan 8.150 nan 0.000 0.446 544 Q N -1.228 118.573 119.800 0.001 0.000 2.398 544 Q HA -0.024 4.204 4.340 -0.187 0.000 0.204 544 Q C 1.767 177.765 176.000 -0.002 0.000 0.932 544 Q CA 1.313 57.117 55.803 0.003 0.000 0.916 544 Q CB 0.165 28.908 28.738 0.009 0.000 1.024 544 Q HN 0.858 nan 8.270 nan 0.000 0.504 545 T N -5.206 109.344 114.554 -0.006 0.000 2.971 545 T HA 0.271 4.509 4.350 -0.187 0.000 0.252 545 T C 1.393 176.090 174.700 -0.005 0.000 1.022 545 T CA 0.474 62.569 62.100 -0.008 0.000 0.980 545 T CB 0.750 69.610 68.868 -0.013 0.000 1.044 545 T HN 0.283 nan 8.240 nan 0.000 0.501 546 G N 1.670 110.468 108.800 -0.004 0.000 2.153 546 G HA2 -0.163 3.685 3.960 -0.187 0.000 0.252 546 G HA3 -0.163 3.685 3.960 -0.187 0.000 0.252 546 G C -0.153 174.746 174.900 -0.002 0.000 0.994 546 G CA 0.562 45.661 45.100 -0.003 0.000 0.698 546 G HN 0.981 nan 8.290 nan 0.000 0.521 547 L N -3.801 117.421 121.223 -0.003 0.000 2.271 547 L HA 0.997 5.225 4.340 -0.187 0.000 0.265 547 L C -0.118 176.752 176.870 -0.000 0.000 1.013 547 L CA -1.577 53.263 54.840 -0.000 0.000 0.820 547 L CB 0.819 42.879 42.059 0.001 0.000 1.352 547 L HN -0.055 nan 8.230 nan 0.000 0.443 548 Q N 0.945 120.747 119.800 0.003 0.000 2.282 548 Q HA 0.580 4.808 4.340 -0.187 0.000 0.260 548 Q C -1.093 174.913 176.000 0.009 0.000 0.964 548 Q CA -0.274 55.531 55.803 0.004 0.000 0.880 548 Q CB 2.600 31.341 28.738 0.005 0.000 1.286 548 Q HN 0.664 nan 8.270 nan 0.000 0.445 549 I N 3.671 124.246 120.570 0.007 0.000 2.312 549 I HA 0.111 4.169 4.170 -0.187 0.000 0.290 549 I C 1.096 177.224 176.117 0.019 0.000 1.008 549 I CA -0.071 61.238 61.300 0.015 0.000 1.226 549 I CB 0.844 38.846 38.000 0.005 0.000 1.371 549 I HN 0.468 nan 8.210 nan 0.000 0.468 550 L N 5.343 126.586 121.223 0.034 0.000 2.298 550 L HA 0.212 4.440 4.340 -0.187 0.000 0.209 550 L C 0.336 177.235 176.870 0.047 0.000 1.084 550 L CA 0.527 55.388 54.840 0.036 0.000 0.816 550 L CB -0.082 42.000 42.059 0.038 0.000 0.967 550 L HN 0.619 nan 8.230 nan 0.000 0.460 551 Q N -0.998 118.844 119.800 0.071 0.000 2.391 551 Q HA 0.468 4.696 4.340 -0.187 0.000 0.279 551 Q C -1.296 174.735 176.000 0.051 0.000 1.028 551 Q CA -0.401 55.453 55.803 0.085 0.000 0.836 551 Q CB 2.753 31.603 28.738 0.186 0.000 1.414 551 Q HN -0.147 nan 8.270 nan 0.000 0.397 552 T N 0.449 114.967 114.554 -0.060 0.000 2.921 552 T HA 0.849 5.087 4.350 -0.187 0.000 0.297 552 T C -0.605 173.844 174.700 -0.419 0.000 1.013 552 T CA -0.541 61.434 62.100 -0.208 0.000 0.990 552 T CB 1.650 70.457 68.868 -0.102 0.000 1.023 552 T HN 0.812 nan 8.240 nan 0.000 0.447 553 G N 0.751 109.006 108.800 -0.908 0.000 2.489 553 G HA2 0.590 4.438 3.960 -0.187 0.000 0.305 553 G HA3 0.590 4.438 3.960 -0.187 0.000 0.305 553 G C -2.059 172.306 174.900 -0.892 0.000 1.311 553 G CA -0.516 44.088 45.100 -0.827 0.000 0.813 553 G HN 0.703 nan 8.290 nan 0.000 0.480 554 V N 0.234 119.885 119.914 -0.440 0.000 2.531 554 V HA 0.791 4.798 4.120 -0.187 0.000 0.301 554 V C 0.673 176.638 176.094 -0.216 0.000 1.034 554 V CA 0.090 62.197 62.300 -0.321 0.000 0.865 554 V CB 1.388 33.075 31.823 -0.227 0.000 0.995 554 V HN 1.244 nan 8.190 nan 0.000 0.424 555 G N 2.961 111.403 108.800 -0.598 0.000 2.441 555 G HA2 0.683 4.531 3.960 -0.187 0.000 0.334 555 G HA3 0.683 4.531 3.960 -0.187 0.000 0.334 555 G C -1.021 173.519 174.900 -0.600 0.000 1.161 555 G CA -0.379 44.300 45.100 -0.703 0.000 0.935 555 G HN 0.540 nan 8.290 nan 0.000 0.488 556 Q N 0.000 119.704 119.800 -0.160 0.000 2.315 556 Q HA 0.000 4.228 4.340 -0.187 0.000 0.214 556 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 556 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 556 Q HN 0.000 nan 8.270 nan 0.000 0.481