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 3khq_1_A DATA FIRST_RESID 43 DATA SEQUENCE cSQIWQHPRF AAKKRSSMVK FHcYTNHSGA LTWFRKRGSQ QPQELVSEEG DATA SEQUENCE RIVQTQNGSV YTLTIQNIQY EDNGIYFcKQ KCDSXXXXXX XScGTELLVL 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 43 c HA 0.000 nan 4.570 nan 0.000 0.325 43 c C 0.000 173.947 174.090 -0.239 0.000 1.270 43 c CA 0.000 56.253 56.329 -0.127 0.000 1.963 43 c CB 0.000 42.403 42.510 -0.178 0.000 2.134 44 S N 0.684 116.123 115.700 -0.435 0.000 2.970 44 S HA 0.158 4.639 4.470 0.018 0.000 0.165 44 S C 0.759 174.970 174.600 -0.648 0.000 0.813 44 S CA 0.028 57.996 58.200 -0.386 0.000 1.195 44 S CB -0.247 62.774 63.200 -0.298 0.000 0.633 44 S HN 0.832 nan 8.310 nan 0.000 0.543 45 Q N 0.130 119.562 119.800 -0.614 0.000 2.356 45 Q HA 0.459 4.810 4.340 0.018 0.000 0.205 45 Q C -0.520 174.878 176.000 -1.005 0.000 0.901 45 Q CA 0.233 55.618 55.803 -0.697 0.000 0.938 45 Q CB 0.203 28.814 28.738 -0.211 0.000 1.081 45 Q HN 0.509 nan 8.270 nan 0.000 0.517 46 I N 0.931 120.926 120.570 -0.958 0.000 2.418 46 I HA 0.297 4.478 4.170 0.018 0.000 0.287 46 I C -0.905 174.751 176.117 -0.767 0.000 1.008 46 I CA -0.682 60.199 61.300 -0.698 0.000 1.104 46 I CB 1.396 39.180 38.000 -0.360 0.000 1.264 46 I HN 0.025 nan 8.210 nan 0.000 0.438 47 W N 5.495 126.568 121.300 -0.378 0.000 2.520 47 W HA 0.509 5.181 4.660 0.021 0.000 0.323 47 W C -0.466 175.935 176.519 -0.197 0.000 1.062 47 W CA -0.577 56.559 57.345 -0.348 0.000 1.215 47 W CB 1.832 31.002 29.460 -0.484 0.000 1.340 47 W HN 0.370 nan 8.180 nan 0.000 0.516 48 Q N 2.188 121.996 119.800 0.013 0.000 2.394 48 Q HA 0.447 4.799 4.340 0.018 0.000 0.273 48 Q C -0.819 175.096 176.000 -0.141 0.000 1.089 48 Q CA -0.750 55.103 55.803 0.084 0.000 0.812 48 Q CB 3.310 32.105 28.738 0.096 0.000 1.353 48 Q HN 0.400 nan 8.270 nan 0.000 0.438 49 H N 1.245 120.509 119.070 0.324 0.000 2.856 49 H HA 0.338 4.905 4.556 0.019 0.000 0.355 49 H C -2.467 173.020 175.328 0.265 0.000 1.079 49 H CA -1.548 54.666 56.048 0.278 0.000 1.240 49 H CB 2.338 32.293 29.762 0.322 0.000 1.701 49 H HN 0.470 nan 8.280 nan 0.000 0.527 50 P HA 0.181 nan 4.420 nan 0.000 0.297 50 P C 0.611 177.916 177.300 0.008 0.000 1.303 50 P CA -0.491 62.704 63.100 0.159 0.000 0.753 50 P CB 1.842 33.619 31.700 0.129 0.000 1.281 51 R N -1.601 118.927 120.500 0.047 0.000 2.282 51 R HA 0.303 4.654 4.340 0.018 0.000 0.195 51 R C 0.071 176.435 176.300 0.107 0.000 0.909 51 R CA 0.270 56.391 56.100 0.036 0.000 1.039 51 R CB -0.469 29.867 30.300 0.061 0.000 1.015 51 R HN 0.492 nan 8.270 nan 0.000 0.513 52 F N 0.056 119.979 119.950 -0.046 0.000 2.596 52 F HA 0.613 5.151 4.527 0.018 0.000 0.311 52 F C -1.720 174.088 175.800 0.012 0.000 1.116 52 F CA -1.241 56.747 58.000 -0.020 0.000 0.957 52 F CB 1.791 40.798 39.000 0.012 0.000 1.250 52 F HN -0.080 nan 8.300 nan 0.000 0.444 53 A N 3.938 126.278 122.820 -0.800 0.000 2.455 53 A HA 0.919 5.250 4.320 0.018 0.000 0.300 53 A C -1.787 175.367 177.584 -0.715 0.000 1.040 53 A CA -0.238 51.499 52.037 -0.499 0.000 0.697 53 A CB 1.275 20.253 19.000 -0.036 0.000 1.265 53 A HN 1.540 nan 8.150 nan 0.000 0.407 54 A N 2.868 125.438 122.820 -0.417 0.000 2.332 54 A HA 0.781 5.112 4.320 0.018 0.000 0.300 54 A C -0.721 176.819 177.584 -0.073 0.000 1.153 54 A CA -0.589 51.319 52.037 -0.215 0.000 0.764 54 A CB 0.908 19.893 19.000 -0.025 0.000 1.174 54 A HN 0.566 nan 8.150 nan 0.000 0.467 55 K N 2.018 122.385 120.400 -0.056 0.000 2.464 55 K HA 0.383 4.714 4.320 0.018 0.000 0.253 55 K C -0.895 175.696 176.600 -0.015 0.000 0.933 55 K CA -0.651 55.615 56.287 -0.035 0.000 0.801 55 K CB 2.382 34.847 32.500 -0.059 0.000 1.271 55 K HN 0.764 nan 8.250 nan 0.000 0.430 56 K N 1.680 122.076 120.400 -0.006 0.000 2.295 56 K HA 0.198 4.530 4.320 0.018 0.000 0.270 56 K C 0.378 176.977 176.600 -0.002 0.000 1.011 56 K CA -0.333 55.957 56.287 0.004 0.000 0.953 56 K CB 0.599 33.103 32.500 0.007 0.000 0.956 56 K HN 0.279 nan 8.250 nan 0.000 0.477 57 R N 0.845 121.352 120.500 0.011 0.000 2.638 57 R HA -0.106 4.245 4.340 0.018 0.000 0.268 57 R C 0.261 176.560 176.300 -0.003 0.000 1.006 57 R CA 0.882 56.988 56.100 0.011 0.000 1.088 57 R CB 0.238 30.555 30.300 0.029 0.000 0.950 57 R HN 0.835 nan 8.270 nan 0.000 0.419 58 S N -0.876 114.816 115.700 -0.012 0.000 2.596 58 S HA -0.196 4.285 4.470 0.018 0.000 0.260 58 S C 0.339 174.918 174.600 -0.035 0.000 1.282 58 S CA 1.263 59.450 58.200 -0.021 0.000 1.357 58 S CB -1.054 62.139 63.200 -0.012 0.000 1.674 58 S HN 0.895 nan 8.310 nan 0.000 0.641 59 S N 0.916 116.591 115.700 -0.041 0.000 2.661 59 S HA 0.753 5.234 4.470 0.018 0.000 0.265 59 S C -0.044 174.505 174.600 -0.085 0.000 1.225 59 S CA -0.595 57.573 58.200 -0.054 0.000 0.986 59 S CB 1.184 64.356 63.200 -0.047 0.000 1.008 59 S HN 0.532 nan 8.310 nan 0.000 0.565 60 M N 1.485 121.025 119.600 -0.099 0.000 2.528 60 M HA 0.652 5.143 4.480 0.018 0.000 0.321 60 M C -1.435 174.754 176.300 -0.185 0.000 1.153 60 M CA -0.938 54.275 55.300 -0.145 0.000 0.951 60 M CB 1.785 34.311 32.600 -0.122 0.000 1.705 60 M HN 0.829 nan 8.290 nan 0.000 0.451 61 V N 1.064 120.799 119.914 -0.298 0.000 2.962 61 V HA 0.714 4.845 4.120 0.018 0.000 0.313 61 V C -1.458 174.306 176.094 -0.549 0.000 1.099 61 V CA -0.840 61.225 62.300 -0.393 0.000 0.971 61 V CB 2.154 33.669 31.823 -0.513 0.000 1.028 61 V HN 0.958 nan 8.190 nan 0.000 0.430 62 K N 3.294 123.416 120.400 -0.463 0.000 2.426 62 K HA 0.682 5.013 4.320 0.018 0.000 0.254 62 K C -1.572 174.766 176.600 -0.436 0.000 0.936 62 K CA -0.251 55.730 56.287 -0.510 0.000 0.801 62 K CB 2.396 34.736 32.500 -0.268 0.000 1.139 62 K HN 0.716 nan 8.250 nan 0.000 0.424 63 F N 1.619 121.192 119.950 -0.627 0.000 2.556 63 F HA 0.480 5.017 4.527 0.015 0.000 0.327 63 F C 0.566 176.069 175.800 -0.495 0.000 1.059 63 F CA -1.208 56.504 58.000 -0.480 0.000 0.953 63 F CB 1.801 40.508 39.000 -0.488 0.000 1.227 63 F HN 0.338 nan 8.300 nan 0.000 0.478 64 H N 0.493 119.924 119.070 0.601 0.000 2.806 64 H HA 0.492 5.060 4.556 0.019 0.000 0.367 64 H C -1.138 174.621 175.328 0.719 0.000 1.136 64 H CA -0.941 55.490 56.048 0.639 0.000 1.178 64 H CB 2.012 32.035 29.762 0.435 0.000 1.718 64 H HN 0.864 nan 8.280 nan 0.000 0.540 65 c N 1.694 120.757 118.600 0.772 0.000 2.994 65 c HA 0.882 5.463 4.570 0.018 0.000 0.305 65 c C -1.146 173.287 174.090 0.571 0.000 1.251 65 c CA -0.923 55.692 56.329 0.476 0.000 1.478 65 c CB 0.604 43.114 42.510 0.001 0.000 1.922 65 c HN 0.942 nan 8.230 nan 0.000 0.472 66 Y N -0.534 119.984 120.300 0.363 0.000 2.638 66 Y HA 0.857 5.418 4.550 0.019 0.000 0.335 66 Y C -0.593 175.535 175.900 0.380 0.000 1.155 66 Y CA -0.432 57.895 58.100 0.378 0.000 1.046 66 Y CB 1.195 39.859 38.460 0.341 0.000 1.303 66 Y HN 1.000 nan 8.280 nan 0.000 0.460 67 T N 0.238 115.033 114.554 0.402 0.000 2.841 67 T HA 0.299 4.660 4.350 0.018 0.000 0.296 67 T C -0.436 174.505 174.700 0.401 0.000 1.166 67 T CA -0.399 61.865 62.100 0.273 0.000 1.007 67 T CB 1.011 69.941 68.868 0.102 0.000 1.253 67 T HN 0.903 nan 8.240 nan 0.000 0.511 68 N N 0.249 119.126 118.700 0.295 0.000 2.336 68 N HA 0.107 4.858 4.740 0.018 0.000 0.189 68 N C 0.288 175.764 175.510 -0.057 0.000 1.113 68 N CA 0.154 53.291 53.050 0.145 0.000 0.858 68 N CB -0.132 38.424 38.487 0.115 0.000 0.970 68 N HN 0.456 nan 8.380 nan 0.000 0.471 69 H N 0.266 119.416 119.070 0.133 0.000 2.508 69 H HA 0.380 4.948 4.556 0.019 0.000 0.344 69 H C 0.287 175.672 175.328 0.095 0.000 1.192 69 H CA -0.657 55.442 56.048 0.084 0.000 1.290 69 H CB 1.427 31.210 29.762 0.035 0.000 1.571 69 H HN 0.145 nan 8.280 nan 0.000 0.555 70 S N -0.092 115.736 115.700 0.213 0.000 2.603 70 S HA 0.537 5.018 4.470 0.018 0.000 0.268 70 S C 0.588 175.265 174.600 0.129 0.000 1.317 70 S CA -0.053 58.239 58.200 0.154 0.000 1.012 70 S CB 1.216 64.484 63.200 0.115 0.000 0.926 70 S HN 1.054 nan 8.310 nan 0.000 0.539 71 G N -0.463 108.411 108.800 0.122 0.000 2.627 71 G HA2 0.487 4.458 3.960 0.018 0.000 0.680 71 G HA3 0.487 4.458 3.960 0.018 0.000 0.680 71 G C -0.416 174.525 174.900 0.068 0.000 1.341 71 G CA -0.651 44.496 45.100 0.078 0.000 0.835 71 G HN 1.325 nan 8.290 nan 0.000 0.643 72 A N 1.290 124.130 122.820 0.033 0.000 2.425 72 A HA 0.741 5.072 4.320 0.018 0.000 0.242 72 A C 0.671 178.018 177.584 -0.395 0.000 1.077 72 A CA 0.117 52.090 52.037 -0.107 0.000 0.781 72 A CB 0.320 19.337 19.000 0.028 0.000 1.020 72 A HN 1.267 nan 8.150 nan 0.000 0.494 73 L N 1.070 121.687 121.223 -1.010 0.000 2.334 73 L HA 0.673 5.024 4.340 0.018 0.000 0.272 73 L C 0.488 177.069 176.870 -0.482 0.000 1.020 73 L CA -0.553 53.868 54.840 -0.699 0.000 0.812 73 L CB 2.177 43.766 42.059 -0.783 0.000 1.264 73 L HN 0.898 nan 8.230 nan 0.000 0.439 74 T N -3.041 111.369 114.554 -0.240 0.000 2.900 74 T HA 0.501 4.862 4.350 0.018 0.000 0.295 74 T C -1.177 173.465 174.700 -0.098 0.000 1.044 74 T CA -0.740 61.303 62.100 -0.094 0.000 0.995 74 T CB 1.160 70.007 68.868 -0.036 0.000 1.072 74 T HN 0.334 nan 8.240 nan 0.000 0.473 75 W N 1.328 122.584 121.300 -0.073 0.000 2.376 75 W HA 0.690 5.356 4.660 0.011 0.000 0.322 75 W C -0.711 175.615 176.519 -0.322 0.000 1.160 75 W CA -0.659 56.650 57.345 -0.061 0.000 1.218 75 W CB 0.798 30.268 29.460 0.017 0.000 1.205 75 W HN 0.536 nan 8.180 nan 0.000 0.559 76 F N 1.356 121.158 119.950 -0.247 0.000 2.603 76 F HA 0.556 5.086 4.527 0.005 0.000 0.317 76 F C 0.034 175.601 175.800 -0.388 0.000 1.066 76 F CA -1.582 56.145 58.000 -0.454 0.000 0.941 76 F CB 1.939 40.341 39.000 -0.996 0.000 1.291 76 F HN 0.124 nan 8.300 nan 0.000 0.472 77 R N 2.167 122.605 120.500 -0.103 0.000 2.670 77 R HA 0.586 4.937 4.340 0.018 0.000 0.289 77 R C -1.611 174.658 176.300 -0.052 0.000 0.965 77 R CA -0.762 55.173 56.100 -0.274 0.000 0.899 77 R CB 2.023 32.072 30.300 -0.419 0.000 1.173 77 R HN 0.793 nan 8.270 nan 0.000 0.456 78 K N 3.540 123.920 120.400 -0.032 0.000 2.426 78 K HA 0.378 4.709 4.320 0.018 0.000 0.254 78 K C -1.097 175.493 176.600 -0.016 0.000 0.936 78 K CA -0.721 55.603 56.287 0.062 0.000 0.801 78 K CB 1.440 34.045 32.500 0.174 0.000 1.139 78 K HN 0.566 nan 8.250 nan 0.000 0.424 79 R N 2.789 123.284 120.500 -0.009 0.000 2.295 79 R HA 0.316 4.667 4.340 0.018 0.000 0.324 79 R C 0.486 176.789 176.300 0.005 0.000 0.968 79 R CA 0.139 56.231 56.100 -0.014 0.000 0.837 79 R CB 1.479 31.768 30.300 -0.018 0.000 1.133 79 R HN 1.017 nan 8.270 nan 0.000 0.450 80 G N 2.015 110.819 108.800 0.007 0.000 2.651 80 G HA2 -0.422 3.549 3.960 0.018 0.000 0.315 80 G HA3 -0.422 3.549 3.960 0.018 0.000 0.315 80 G C 0.507 175.411 174.900 0.006 0.000 1.258 80 G CA 0.679 45.785 45.100 0.010 0.000 1.002 80 G HN 0.659 nan 8.290 nan 0.000 0.551 81 S N 0.320 116.022 115.700 0.003 0.000 2.575 81 S HA 0.443 4.924 4.470 0.018 0.000 0.237 81 S C 0.700 175.300 174.600 -0.000 0.000 0.975 81 S CA 0.669 58.866 58.200 -0.005 0.000 0.960 81 S CB 0.374 63.568 63.200 -0.010 0.000 0.822 81 S HN 0.758 nan 8.310 nan 0.000 0.472 82 Q N 1.130 120.937 119.800 0.010 0.000 2.471 82 Q HA 0.287 4.638 4.340 0.018 0.000 0.223 82 Q C -0.141 175.876 176.000 0.028 0.000 1.045 82 Q CA -0.382 55.431 55.803 0.018 0.000 0.956 82 Q CB 0.279 29.030 28.738 0.022 0.000 1.249 82 Q HN 0.294 nan 8.270 nan 0.000 0.549 83 Q N 1.405 121.226 119.800 0.034 0.000 2.337 83 Q HA 0.130 4.481 4.340 0.018 0.000 0.270 83 Q C -2.348 173.710 176.000 0.096 0.000 1.002 83 Q CA -1.182 54.651 55.803 0.050 0.000 0.888 83 Q CB 0.532 29.297 28.738 0.045 0.000 1.222 83 Q HN 0.188 nan 8.270 nan 0.000 0.400 84 P HA 0.025 nan 4.420 nan 0.000 0.268 84 P C -1.176 176.293 177.300 0.281 0.000 1.205 84 P CA 0.076 63.341 63.100 0.275 0.000 0.771 84 P CB 0.684 32.661 31.700 0.462 0.000 0.858 85 Q N 1.316 121.261 119.800 0.242 0.000 2.353 85 Q HA 0.274 4.625 4.340 0.018 0.000 0.268 85 Q C -0.345 175.672 176.000 0.027 0.000 1.045 85 Q CA -0.749 55.150 55.803 0.160 0.000 0.811 85 Q CB 2.120 30.891 28.738 0.056 0.000 1.305 85 Q HN 0.475 nan 8.270 nan 0.000 0.447 86 E N 1.981 122.070 120.200 -0.185 0.000 2.413 86 E HA 0.125 4.486 4.350 0.018 0.000 0.263 86 E C -0.560 175.861 176.600 -0.298 0.000 1.015 86 E CA -0.128 55.892 56.400 -0.633 0.000 0.916 86 E CB 0.641 30.001 29.700 -0.568 0.000 0.947 86 E HN 0.411 nan 8.360 nan 0.000 0.440 87 L N 4.487 125.546 121.223 -0.273 0.000 2.371 87 L HA 0.241 4.592 4.340 0.018 0.000 0.272 87 L C 0.023 176.836 176.870 -0.094 0.000 1.124 87 L CA -0.695 54.080 54.840 -0.110 0.000 0.816 87 L CB 0.982 43.023 42.059 -0.029 0.000 1.129 87 L HN 0.426 nan 8.230 nan 0.000 0.448 88 V N -0.451 119.428 119.914 -0.058 0.000 2.850 88 V HA 0.361 4.492 4.120 0.018 0.000 0.315 88 V C 0.805 176.877 176.094 -0.037 0.000 1.064 88 V CA -0.418 61.854 62.300 -0.046 0.000 0.979 88 V CB 1.665 33.467 31.823 -0.035 0.000 1.039 88 V HN 0.821 nan 8.190 nan 0.000 0.452 89 S N 0.484 116.164 115.700 -0.033 0.000 2.402 89 S HA -0.089 4.392 4.470 0.018 0.000 0.229 89 S C 1.007 175.587 174.600 -0.034 0.000 1.021 89 S CA 1.441 59.620 58.200 -0.034 0.000 0.974 89 S CB -0.898 62.286 63.200 -0.027 0.000 0.800 89 S HN 1.047 nan 8.310 nan 0.000 0.484 90 E N 0.674 120.858 120.200 -0.026 0.000 2.252 90 E HA -0.194 4.167 4.350 0.018 0.000 0.218 90 E C -0.376 176.210 176.600 -0.024 0.000 1.253 90 E CA 0.638 57.025 56.400 -0.022 0.000 0.705 90 E CB -1.848 27.839 29.700 -0.022 0.000 1.172 90 E HN 0.719 nan 8.360 nan 0.000 0.369 91 E N -2.411 117.776 120.200 -0.021 0.000 2.637 91 E HA -0.318 4.043 4.350 0.018 0.000 0.265 91 E C 0.790 177.375 176.600 -0.025 0.000 1.073 91 E CA 0.606 56.994 56.400 -0.020 0.000 0.778 91 E CB -1.613 28.076 29.700 -0.017 0.000 1.362 91 E HN 0.905 nan 8.360 nan 0.000 0.413 92 G N -0.080 108.701 108.800 -0.031 0.000 2.175 92 G HA2 -0.398 3.573 3.960 0.018 0.000 0.244 92 G HA3 -0.398 3.573 3.960 0.018 0.000 0.244 92 G C 0.647 175.516 174.900 -0.051 0.000 0.982 92 G CA 0.573 45.650 45.100 -0.038 0.000 0.641 92 G HN 0.369 nan 8.290 nan 0.000 0.527 93 R N -0.075 120.394 120.500 -0.052 0.000 2.115 93 R HA 0.288 4.639 4.340 0.018 0.000 0.226 93 R C 0.692 176.936 176.300 -0.094 0.000 1.100 93 R CA 0.982 57.043 56.100 -0.066 0.000 0.980 93 R CB -0.070 30.198 30.300 -0.053 0.000 0.875 93 R HN 0.466 nan 8.270 nan 0.000 0.445 94 I N 1.584 122.100 120.570 -0.089 0.000 2.410 94 I HA 0.266 4.447 4.170 0.018 0.000 0.286 94 I C -1.184 174.870 176.117 -0.106 0.000 1.009 94 I CA -0.870 60.357 61.300 -0.121 0.000 1.111 94 I CB 2.206 40.148 38.000 -0.095 0.000 1.262 94 I HN -0.217 nan 8.210 nan 0.000 0.443 95 V N 5.982 125.816 119.914 -0.133 0.000 2.588 95 V HA 0.377 4.508 4.120 0.018 0.000 0.304 95 V C -0.451 175.586 176.094 -0.095 0.000 1.042 95 V CA -0.653 61.593 62.300 -0.090 0.000 0.877 95 V CB 2.077 33.856 31.823 -0.073 0.000 0.996 95 V HN 0.658 nan 8.190 nan 0.000 0.425 96 Q N 2.675 122.464 119.800 -0.018 0.000 2.325 96 Q HA 0.666 5.017 4.340 0.018 0.000 0.262 96 Q C -0.238 175.828 176.000 0.110 0.000 0.968 96 Q CA -0.502 55.342 55.803 0.067 0.000 0.877 96 Q CB 2.259 31.101 28.738 0.173 0.000 1.253 96 Q HN 0.943 nan 8.270 nan 0.000 0.448 97 T N -0.966 113.669 114.554 0.135 0.000 2.907 97 T HA 0.471 4.832 4.350 0.018 0.000 0.290 97 T C -0.768 174.017 174.700 0.142 0.000 1.066 97 T CA -0.946 61.224 62.100 0.116 0.000 1.012 97 T CB 2.049 70.951 68.868 0.057 0.000 1.184 97 T HN 0.501 nan 8.240 nan 0.000 0.522 98 Q N 1.044 120.870 119.800 0.044 0.000 2.330 98 Q HA 0.338 4.689 4.340 0.018 0.000 0.269 98 Q C -1.269 174.670 176.000 -0.103 0.000 1.022 98 Q CA -0.679 55.046 55.803 -0.129 0.000 0.796 98 Q CB 1.231 29.857 28.738 -0.186 0.000 1.271 98 Q HN 0.716 nan 8.270 nan 0.000 0.450 99 N N 3.275 121.904 118.700 -0.119 0.000 2.976 99 N HA 0.237 4.988 4.740 0.018 0.000 0.255 99 N C 0.361 175.811 175.510 -0.100 0.000 1.312 99 N CA 1.117 54.125 53.050 -0.070 0.000 0.897 99 N CB 0.412 38.884 38.487 -0.024 0.000 1.184 99 N HN 0.982 nan 8.380 nan 0.000 0.497 100 G N 2.060 110.798 108.800 -0.103 0.000 2.687 100 G HA2 -0.344 3.627 3.960 0.018 0.000 0.303 100 G HA3 -0.344 3.627 3.960 0.018 0.000 0.303 100 G C 0.720 175.548 174.900 -0.121 0.000 1.209 100 G CA 0.600 45.648 45.100 -0.088 0.000 0.968 100 G HN 0.471 nan 8.290 nan 0.000 0.549 101 S N -0.103 115.548 115.700 -0.081 0.000 2.517 101 S HA 0.469 4.950 4.470 0.018 0.000 0.214 101 S C 0.603 175.211 174.600 0.013 0.000 0.991 101 S CA 0.700 58.893 58.200 -0.012 0.000 0.906 101 S CB 0.743 63.964 63.200 0.035 0.000 0.789 101 S HN 0.676 nan 8.310 nan 0.000 0.513 102 V N 2.337 122.213 119.914 -0.064 0.000 2.472 102 V HA 0.384 4.515 4.120 0.018 0.000 0.290 102 V C -1.108 174.953 176.094 -0.055 0.000 1.037 102 V CA -0.709 61.643 62.300 0.087 0.000 0.908 102 V CB 0.835 32.714 31.823 0.094 0.000 0.985 102 V HN 0.302 nan 8.190 nan 0.000 0.454 103 Y N 1.968 122.473 120.300 0.341 0.000 2.331 103 Y HA 0.546 5.108 4.550 0.021 0.000 0.338 103 Y C 0.704 176.952 175.900 0.580 0.000 0.992 103 Y CA -0.406 57.924 58.100 0.384 0.000 1.121 103 Y CB 1.851 40.498 38.460 0.311 0.000 1.184 103 Y HN 0.538 nan 8.280 nan 0.000 0.469 104 T N 4.974 119.852 114.554 0.541 0.000 2.829 104 T HA 0.470 4.831 4.350 0.018 0.000 0.280 104 T C -1.349 173.374 174.700 0.038 0.000 0.999 104 T CA -0.597 61.707 62.100 0.339 0.000 0.983 104 T CB 1.131 70.156 68.868 0.263 0.000 0.968 104 T HN 0.353 nan 8.240 nan 0.000 0.446 105 L N 3.377 124.334 121.223 -0.443 0.000 2.313 105 L HA 0.628 4.979 4.340 0.018 0.000 0.283 105 L C -0.403 176.081 176.870 -0.642 0.000 1.013 105 L CA 0.065 54.433 54.840 -0.786 0.000 0.816 105 L CB 1.485 42.558 42.059 -1.644 0.000 1.236 105 L HN 0.600 nan 8.230 nan 0.000 0.419 106 T N 6.634 120.918 114.554 -0.450 0.000 2.770 106 T HA 0.589 4.950 4.350 0.018 0.000 0.283 106 T C -0.176 174.289 174.700 -0.391 0.000 0.988 106 T CA -0.087 61.773 62.100 -0.400 0.000 0.957 106 T CB 0.616 69.341 68.868 -0.238 0.000 0.930 106 T HN 0.408 nan 8.240 nan 0.000 0.443 107 I N 3.635 123.928 120.570 -0.461 0.000 2.355 107 I HA 0.324 4.505 4.170 0.018 0.000 0.288 107 I C 0.311 176.270 176.117 -0.264 0.000 0.999 107 I CA -0.764 60.319 61.300 -0.361 0.000 1.163 107 I CB 1.426 39.157 38.000 -0.447 0.000 1.316 107 I HN 0.433 nan 8.210 nan 0.000 0.454 108 Q N 3.712 123.404 119.800 -0.180 0.000 2.204 108 Q HA 0.301 4.652 4.340 0.018 0.000 0.254 108 Q C 0.194 176.133 176.000 -0.101 0.000 0.981 108 Q CA -0.915 54.809 55.803 -0.132 0.000 0.897 108 Q CB 1.084 29.760 28.738 -0.103 0.000 1.273 108 Q HN 0.556 nan 8.270 nan 0.000 0.464 109 N N 1.322 119.975 118.700 -0.079 0.000 2.688 109 N HA -0.200 4.551 4.740 0.018 0.000 0.258 109 N C -0.812 174.668 175.510 -0.049 0.000 1.016 109 N CA 0.302 53.320 53.050 -0.054 0.000 0.747 109 N CB -1.150 37.312 38.487 -0.041 0.000 0.895 109 N HN 0.668 nan 8.380 nan 0.000 0.543 110 I N -1.166 119.366 120.570 -0.063 0.000 2.775 110 I HA 0.090 4.271 4.170 0.018 0.000 0.290 110 I C 0.611 176.720 176.117 -0.013 0.000 1.203 110 I CA -0.055 61.211 61.300 -0.056 0.000 1.433 110 I CB 0.515 38.467 38.000 -0.080 0.000 1.354 110 I HN 0.434 nan 8.210 nan 0.000 0.579 111 Q N 4.863 124.669 119.800 0.009 0.000 2.857 111 Q HA 0.189 4.540 4.340 0.018 0.000 0.319 111 Q C -0.048 176.006 176.000 0.090 0.000 0.963 111 Q CA -0.850 54.988 55.803 0.058 0.000 0.770 111 Q CB 0.700 29.475 28.738 0.062 0.000 1.492 111 Q HN 0.719 nan 8.270 nan 0.000 0.493 112 Y N 1.470 121.780 120.300 0.016 0.000 2.193 112 Y HA -0.262 4.299 4.550 0.017 0.000 0.285 112 Y C 2.027 177.949 175.900 0.035 0.000 1.166 112 Y CA 2.764 60.879 58.100 0.026 0.000 1.181 112 Y CB 0.114 38.587 38.460 0.021 0.000 0.976 112 Y HN 0.863 nan 8.280 nan 0.000 0.520 113 E N -1.296 118.954 120.200 0.082 0.000 2.409 113 E HA -0.167 4.194 4.350 0.018 0.000 0.198 113 E C 1.086 177.674 176.600 -0.020 0.000 1.024 113 E CA 1.322 57.733 56.400 0.019 0.000 0.861 113 E CB -0.249 29.493 29.700 0.070 0.000 0.788 113 E HN 0.435 nan 8.360 nan 0.000 0.521 114 D N 0.779 121.178 120.400 -0.002 0.000 2.348 114 D HA -0.008 4.643 4.640 0.018 0.000 0.211 114 D C 0.029 176.400 176.300 0.119 0.000 0.998 114 D CA 0.123 54.177 54.000 0.090 0.000 0.873 114 D CB -0.176 40.657 40.800 0.055 0.000 0.925 114 D HN 0.138 nan 8.370 nan 0.000 0.524 115 N N 1.221 119.892 118.700 -0.048 0.000 2.357 115 N HA 0.226 4.977 4.740 0.018 0.000 0.257 115 N C 0.807 176.312 175.510 -0.009 0.000 1.250 115 N CA 1.025 54.044 53.050 -0.052 0.000 0.862 115 N CB 1.151 39.493 38.487 -0.241 0.000 1.066 115 N HN 0.194 nan 8.380 nan 0.000 0.468 116 G N 0.859 109.702 108.800 0.071 0.000 2.356 116 G HA2 0.095 4.066 3.960 0.018 0.000 0.288 116 G HA3 0.095 4.066 3.960 0.018 0.000 0.288 116 G C -1.600 173.338 174.900 0.063 0.000 1.302 116 G CA -0.790 44.306 45.100 -0.007 0.000 0.887 116 G HN 0.322 nan 8.290 nan 0.000 0.521 117 I N 0.731 121.296 120.570 -0.008 0.000 2.354 117 I HA 0.474 4.655 4.170 0.018 0.000 0.292 117 I C -0.818 175.345 176.117 0.076 0.000 0.989 117 I CA -0.916 60.454 61.300 0.118 0.000 1.188 117 I CB 0.855 38.929 38.000 0.123 0.000 1.342 117 I HN 0.414 nan 8.210 nan 0.000 0.457 118 Y N 6.828 127.286 120.300 0.264 0.000 2.360 118 Y HA 0.597 5.160 4.550 0.022 0.000 0.337 118 Y C 0.015 176.199 175.900 0.473 0.000 1.039 118 Y CA -0.785 57.538 58.100 0.373 0.000 1.109 118 Y CB 1.627 40.356 38.460 0.447 0.000 1.201 118 Y HN 0.454 nan 8.280 nan 0.000 0.458 119 F N -0.452 119.756 119.950 0.429 0.000 2.631 119 F HA 0.771 5.307 4.527 0.016 0.000 0.308 119 F C -1.512 174.265 175.800 -0.037 0.000 1.097 119 F CA -1.660 56.419 58.000 0.131 0.000 0.952 119 F CB 0.388 39.393 39.000 0.007 0.000 1.307 119 F HN 0.364 nan 8.300 nan 0.000 0.450 120 c N 2.379 120.810 118.600 -0.281 0.000 2.365 120 c HA 0.701 5.282 4.570 0.018 0.000 0.351 120 c C -0.151 173.886 174.090 -0.087 0.000 1.240 120 c CA -0.594 55.463 56.329 -0.454 0.000 2.062 120 c CB 0.839 42.915 42.510 -0.724 0.000 2.387 120 c HN 0.786 nan 8.230 nan 0.000 0.537 121 K N 1.403 121.761 120.400 -0.069 0.000 2.435 121 K HA 0.318 4.649 4.320 0.018 0.000 0.251 121 K C -0.898 175.657 176.600 -0.076 0.000 0.954 121 K CA -0.717 55.537 56.287 -0.055 0.000 0.820 121 K CB 1.242 33.666 32.500 -0.126 0.000 1.292 121 K HN 0.570 nan 8.250 nan 0.000 0.436 122 Q N 2.336 122.082 119.800 -0.090 0.000 2.263 122 Q HA -0.084 4.267 4.340 0.018 0.000 0.289 122 Q C 0.811 176.791 176.000 -0.033 0.000 1.061 122 Q CA 0.722 56.475 55.803 -0.082 0.000 0.927 122 Q CB 0.997 29.688 28.738 -0.078 0.000 1.154 122 Q HN 0.589 nan 8.270 nan 0.000 0.378 123 K N 1.904 122.280 120.400 -0.040 0.000 2.009 123 K HA -0.104 4.227 4.320 0.018 0.000 0.210 123 K C -0.115 176.498 176.600 0.021 0.000 1.049 123 K CA 1.079 57.370 56.287 0.006 0.000 0.929 123 K CB 0.279 32.769 32.500 -0.017 0.000 0.714 123 K HN 0.608 nan 8.250 nan 0.000 0.440 124 C N 1.459 120.760 119.300 0.002 0.000 2.319 124 C HA 0.403 4.874 4.460 0.018 0.000 0.323 124 C C -1.052 173.929 174.990 -0.015 0.000 1.277 124 C CA -1.174 57.846 59.018 0.002 0.000 1.517 124 C CB 0.853 28.597 27.740 0.007 0.000 2.206 124 C HN 0.405 nan 8.230 nan 0.000 0.486 125 D N 1.719 122.107 120.400 -0.021 0.000 2.620 125 D HA 0.418 5.069 4.640 0.018 0.000 0.252 125 D C 0.441 176.718 176.300 -0.037 0.000 1.207 125 D CA 0.106 54.081 54.000 -0.041 0.000 0.884 125 D CB 1.510 42.276 40.800 -0.056 0.000 1.262 125 D HN 0.688 nan 8.370 nan 0.000 0.552 135 c N 3.039 121.538 118.600 -0.168 0.000 2.335 135 c HA 1.075 5.656 4.570 0.018 0.000 0.363 135 c C 1.044 175.104 174.090 -0.050 0.000 1.198 135 c CA 0.297 56.563 56.329 -0.104 0.000 2.279 135 c CB 0.183 42.638 42.510 -0.092 0.000 2.334 135 c HN 1.106 nan 8.230 nan 0.000 0.559 136 G N 0.295 109.098 108.800 0.005 0.000 2.798 136 G HA2 0.716 4.687 3.960 0.018 0.000 0.286 136 G HA3 0.716 4.687 3.960 0.018 0.000 0.286 136 G C -1.360 173.591 174.900 0.086 0.000 1.389 136 G CA -0.438 44.722 45.100 0.100 0.000 0.894 136 G HN 0.853 nan 8.290 nan 0.000 0.488 137 T N 0.593 115.219 114.554 0.120 0.000 2.815 137 T HA 0.419 4.780 4.350 0.018 0.000 0.289 137 T C -0.504 174.207 174.700 0.019 0.000 1.000 137 T CA -0.367 61.701 62.100 -0.053 0.000 0.958 137 T CB 1.596 70.241 68.868 -0.372 0.000 0.944 137 T HN 0.555 nan 8.240 nan 0.000 0.442 138 E N 3.106 123.335 120.200 0.049 0.000 2.227 138 E HA 0.453 4.814 4.350 0.018 0.000 0.282 138 E C -1.104 175.496 176.600 0.000 0.000 1.015 138 E CA -0.810 55.672 56.400 0.138 0.000 0.823 138 E CB 0.674 30.541 29.700 0.278 0.000 1.081 138 E HN 0.317 nan 8.360 nan 0.000 0.396 139 L N 6.148 127.455 121.223 0.139 0.000 2.305 139 L HA 0.402 4.753 4.340 0.018 0.000 0.284 139 L C -1.744 175.141 176.870 0.025 0.000 1.013 139 L CA -0.792 54.091 54.840 0.072 0.000 0.819 139 L CB 1.413 43.628 42.059 0.260 0.000 1.227 139 L HN 0.569 nan 8.230 nan 0.000 0.417 140 L N 6.491 127.653 121.223 -0.102 0.000 2.305 140 L HA 0.616 4.967 4.340 0.018 0.000 0.284 140 L C -1.060 175.797 176.870 -0.021 0.000 1.013 140 L CA -0.309 54.523 54.840 -0.014 0.000 0.819 140 L CB 1.786 43.887 42.059 0.070 0.000 1.227 140 L HN 0.392 nan 8.230 nan 0.000 0.417 141 V N 6.629 126.544 119.914 0.003 0.000 2.364 141 V HA 0.355 4.486 4.120 0.018 0.000 0.272 141 V C 0.618 176.740 176.094 0.047 0.000 1.036 141 V CA -0.474 61.834 62.300 0.013 0.000 0.880 141 V CB 0.829 32.660 31.823 0.014 0.000 0.991 141 V HN 0.695 nan 8.190 nan 0.000 0.460 142 L N 0.000 121.247 121.223 0.041 0.000 2.949 142 L HA 0.000 4.351 4.340 0.018 0.000 0.249 142 L CA 0.000 54.872 54.840 0.054 0.000 0.813 142 L CB 0.000 42.087 42.059 0.046 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502