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 1btn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGFLNRKHE WEAHNKKASS RSWHNVYCVI NNQEMGFYKD AKSAASGIPY DATA SEQUENCE HSEVPVSLKE AICEVALDYK KKKHVFKLRL SDGNEYLFQA KDDEEMNTWI DATA SEQUENCE QAISSA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.138 176.300 -0.270 0.000 1.140 1 M CA 0.000 55.118 55.300 -0.303 0.000 0.988 1 M CB 0.000 32.338 32.600 -0.437 0.000 1.302 2 E N 3.126 123.153 120.200 -0.289 0.000 2.423 2 E HA 0.907 5.257 4.350 0.001 0.000 0.280 2 E C -0.850 175.651 176.600 -0.164 0.000 1.030 2 E CA -0.889 55.413 56.400 -0.164 0.000 0.812 2 E CB 2.135 31.734 29.700 -0.169 0.000 1.313 2 E HN 1.346 nan 8.360 nan 0.000 0.456 3 G N 0.333 108.961 108.800 -0.286 0.000 2.321 3 G HA2 0.335 4.295 3.960 0.001 0.000 0.298 3 G HA3 0.335 4.295 3.960 0.001 0.000 0.298 3 G C -1.714 173.052 174.900 -0.223 0.000 1.385 3 G CA -1.106 43.901 45.100 -0.155 0.000 0.856 3 G HN 0.271 nan 8.290 nan 0.000 0.584 4 F N -0.525 119.467 119.950 0.069 0.000 2.418 4 F HA 0.779 5.307 4.527 0.001 0.000 0.341 4 F C 0.434 176.263 175.800 0.048 0.000 1.120 4 F CA -0.175 57.885 58.000 0.100 0.000 1.232 4 F CB 1.494 40.601 39.000 0.177 0.000 1.175 4 F HN 0.343 nan 8.300 nan 0.000 0.569 5 L N 2.917 124.268 121.223 0.213 0.000 2.545 5 L HA 0.336 4.677 4.340 0.001 0.000 0.258 5 L C -1.045 175.914 176.870 0.148 0.000 0.942 5 L CA -0.844 54.050 54.840 0.090 0.000 0.855 5 L CB 1.842 43.824 42.059 -0.129 0.000 1.374 5 L HN 0.424 nan 8.230 nan 0.000 0.411 6 N N 2.888 121.675 118.700 0.144 0.000 2.497 6 N HA 0.371 5.112 4.740 0.001 0.000 0.271 6 N C -0.592 175.078 175.510 0.268 0.000 1.142 6 N CA -0.117 53.054 53.050 0.202 0.000 0.965 6 N CB 1.296 39.855 38.487 0.120 0.000 1.077 6 N HN 0.431 nan 8.380 nan 0.000 0.462 7 R N 1.674 122.235 120.500 0.101 0.000 2.670 7 R HA 0.382 4.723 4.340 0.001 0.000 0.289 7 R C -1.010 174.947 176.300 -0.572 0.000 0.965 7 R CA -0.668 55.202 56.100 -0.383 0.000 0.899 7 R CB 1.466 31.417 30.300 -0.581 0.000 1.173 7 R HN 0.471 nan 8.270 nan 0.000 0.456 8 K N 2.459 122.247 120.400 -1.019 0.000 2.471 8 K HA 0.170 4.491 4.320 0.001 0.000 0.252 8 K C -1.529 174.714 176.600 -0.595 0.000 0.938 8 K CA -0.766 54.873 56.287 -1.080 0.000 0.796 8 K CB 1.110 32.387 32.500 -2.038 0.000 1.161 8 K HN 0.583 nan 8.250 nan 0.000 0.425 9 H N 3.982 122.776 119.070 -0.460 0.000 2.782 9 H HA 0.157 4.713 4.556 0.001 0.000 0.285 9 H C 0.124 175.165 175.328 -0.478 0.000 1.093 9 H CA 0.142 55.921 56.048 -0.449 0.000 1.410 9 H CB 1.093 30.681 29.762 -0.291 0.000 1.439 9 H HN 0.738 nan 8.280 nan 0.000 0.469 10 E N 3.438 123.502 120.200 -0.227 0.000 2.094 10 E HA -0.011 4.339 4.350 0.001 0.000 0.193 10 E C -0.162 176.118 176.600 -0.533 0.000 0.950 10 E CA 0.585 56.766 56.400 -0.364 0.000 0.842 10 E CB 0.399 29.982 29.700 -0.194 0.000 0.816 10 E HN 0.500 nan 8.360 nan 0.000 0.465 11 W N 0.993 122.185 121.300 -0.180 0.000 2.706 11 W HA 0.349 5.010 4.660 0.001 0.000 0.346 11 W C 0.453 176.883 176.519 -0.149 0.000 1.071 11 W CA -0.644 56.604 57.345 -0.161 0.000 1.206 11 W CB 1.279 30.677 29.460 -0.104 0.000 1.413 11 W HN -0.191 nan 8.180 nan 0.000 0.542 12 E N 0.667 120.953 120.200 0.144 0.000 2.396 12 E HA 0.716 5.067 4.350 0.001 0.000 0.251 12 E C -0.540 176.146 176.600 0.142 0.000 0.949 12 E CA -1.176 55.275 56.400 0.084 0.000 0.834 12 E CB 1.411 31.093 29.700 -0.029 0.000 1.309 12 E HN 0.438 nan 8.360 nan 0.000 0.405 13 A N 0.116 122.999 122.820 0.105 0.000 2.406 13 A HA 0.191 4.512 4.320 0.001 0.000 0.243 13 A C -0.599 177.058 177.584 0.122 0.000 1.082 13 A CA 0.257 52.322 52.037 0.047 0.000 0.786 13 A CB -0.374 18.652 19.000 0.044 0.000 1.029 13 A HN 0.888 nan 8.150 nan 0.000 0.495 14 H N 0.164 119.262 119.070 0.046 0.000 2.826 14 H HA -0.124 4.432 4.556 0.001 0.000 0.306 14 H C 0.485 175.857 175.328 0.074 0.000 1.235 14 H CA 0.803 56.875 56.048 0.041 0.000 1.150 14 H CB -1.919 27.863 29.762 0.033 0.000 1.409 14 H HN 0.850 nan 8.280 nan 0.000 0.420 15 N N -0.761 118.014 118.700 0.126 0.000 2.696 15 N HA -0.235 4.505 4.740 0.001 0.000 0.249 15 N C 0.337 176.107 175.510 0.434 0.000 1.090 15 N CA 1.593 54.776 53.050 0.221 0.000 0.716 15 N CB -0.204 38.334 38.487 0.086 0.000 1.020 15 N HN 0.688 nan 8.380 nan 0.000 0.548 16 K N 1.222 121.825 120.400 0.339 0.000 2.172 16 K HA 0.265 4.586 4.320 0.001 0.000 0.276 16 K C 0.043 176.677 176.600 0.057 0.000 1.013 16 K CA -0.532 55.856 56.287 0.169 0.000 0.913 16 K CB 0.871 33.423 32.500 0.087 0.000 1.055 16 K HN -0.180 nan 8.250 nan 0.000 0.461 17 K N 2.281 122.557 120.400 -0.207 0.000 2.276 17 K HA 0.238 4.559 4.320 0.001 0.000 0.283 17 K C -0.829 175.544 176.600 -0.378 0.000 1.044 17 K CA -0.080 55.886 56.287 -0.534 0.000 0.944 17 K CB 1.208 33.408 32.500 -0.500 0.000 1.012 17 K HN 0.682 nan 8.250 nan 0.000 0.472 18 A N 2.533 125.066 122.820 -0.480 0.000 2.498 18 A HA 0.092 4.413 4.320 0.001 0.000 0.239 18 A C 1.024 178.394 177.584 -0.357 0.000 1.068 18 A CA 0.533 52.272 52.037 -0.496 0.000 0.766 18 A CB 0.008 18.506 19.000 -0.835 0.000 1.003 18 A HN 0.910 nan 8.150 nan 0.000 0.497 19 S N 0.924 116.462 115.700 -0.270 0.000 2.436 19 S HA -0.025 4.445 4.470 0.001 0.000 0.228 19 S C 0.818 175.326 174.600 -0.152 0.000 1.014 19 S CA 0.662 58.754 58.200 -0.179 0.000 0.950 19 S CB -0.377 62.748 63.200 -0.125 0.000 0.784 19 S HN 1.190 nan 8.310 nan 0.000 0.504 20 S N 1.529 117.130 115.700 -0.165 0.000 2.543 20 S HA 0.509 4.979 4.470 0.001 0.000 0.299 20 S C -0.023 174.507 174.600 -0.117 0.000 1.125 20 S CA -0.920 57.230 58.200 -0.084 0.000 1.098 20 S CB 0.465 63.657 63.200 -0.014 0.000 1.063 20 S HN 0.357 nan 8.310 nan 0.000 0.493 21 R N 1.404 121.823 120.500 -0.135 0.000 2.652 21 R HA 0.222 4.562 4.340 0.001 0.000 0.372 21 R C -0.276 175.889 176.300 -0.226 0.000 1.104 21 R CA -0.150 55.826 56.100 -0.206 0.000 1.072 21 R CB 0.551 30.704 30.300 -0.245 0.000 1.367 21 R HN 0.667 nan 8.270 nan 0.000 0.577 22 S N -0.426 115.169 115.700 -0.176 0.000 2.646 22 S HA 0.347 4.817 4.470 0.001 0.000 0.276 22 S C -0.349 173.977 174.600 -0.458 0.000 1.222 22 S CA -0.845 57.212 58.200 -0.240 0.000 1.014 22 S CB 1.016 64.108 63.200 -0.180 0.000 0.991 22 S HN 0.157 nan 8.310 nan 0.000 0.533 23 W N 0.843 121.910 121.300 -0.389 0.000 2.202 23 W HA 0.454 5.115 4.660 0.001 0.000 0.332 23 W C 0.435 176.634 176.519 -0.533 0.000 1.263 23 W CA 0.288 57.423 57.345 -0.350 0.000 1.223 23 W CB 0.356 29.695 29.460 -0.203 0.000 1.128 23 W HN 0.704 nan 8.180 nan 0.000 0.573 24 H N 0.685 119.855 119.070 0.167 0.000 2.865 24 H HA 0.127 4.684 4.556 0.001 0.000 0.362 24 H C -0.526 174.828 175.328 0.044 0.000 1.114 24 H CA -1.033 55.076 56.048 0.102 0.000 1.208 24 H CB 1.569 31.383 29.762 0.086 0.000 1.727 24 H HN 0.382 nan 8.280 nan 0.000 0.534 25 N N 2.928 121.743 118.700 0.192 0.000 2.401 25 N HA 0.239 4.979 4.740 0.001 0.000 0.255 25 N C -0.796 174.786 175.510 0.120 0.000 1.110 25 N CA -0.248 52.895 53.050 0.154 0.000 0.949 25 N CB 0.654 39.222 38.487 0.134 0.000 1.110 25 N HN 0.343 nan 8.380 nan 0.000 0.490 26 V N 2.201 122.159 119.914 0.073 0.000 2.864 26 V HA 0.445 4.566 4.120 0.001 0.000 0.314 26 V C -0.957 175.244 176.094 0.178 0.000 1.073 26 V CA -1.074 61.207 62.300 -0.031 0.000 0.956 26 V CB 1.268 32.848 31.823 -0.404 0.000 1.023 26 V HN 0.530 nan 8.190 nan 0.000 0.435 27 Y N 2.986 123.290 120.300 0.007 0.000 2.477 27 Y HA 0.622 5.173 4.550 0.001 0.000 0.349 27 Y C 0.154 176.086 175.900 0.053 0.000 0.977 27 Y CA -0.435 57.562 58.100 -0.172 0.000 1.214 27 Y CB 0.426 38.663 38.460 -0.372 0.000 1.124 27 Y HN 0.938 nan 8.280 nan 0.000 0.521 28 C N 5.594 124.745 119.300 -0.248 0.000 2.365 28 C HA 0.721 5.181 4.460 0.001 0.000 0.351 28 C C -0.349 174.592 174.990 -0.081 0.000 1.240 28 C CA -1.034 57.910 59.018 -0.124 0.000 2.062 28 C CB 0.385 27.994 27.740 -0.219 0.000 2.387 28 C HN 0.618 nan 8.230 nan 0.000 0.537 29 V N 4.788 124.697 119.914 -0.008 0.000 2.525 29 V HA 0.390 4.510 4.120 0.001 0.000 0.299 29 V C -0.529 175.565 176.094 0.000 0.000 1.034 29 V CA -0.328 61.998 62.300 0.044 0.000 0.863 29 V CB 1.467 33.380 31.823 0.150 0.000 0.999 29 V HN 0.644 nan 8.190 nan 0.000 0.423 30 I N 5.107 125.685 120.570 0.013 0.000 2.297 30 I HA 0.476 4.647 4.170 0.001 0.000 0.291 30 I C 0.066 176.164 176.117 -0.032 0.000 1.033 30 I CA 0.161 61.453 61.300 -0.014 0.000 1.253 30 I CB 0.809 38.807 38.000 -0.004 0.000 1.396 30 I HN 0.741 nan 8.210 nan 0.000 0.476 31 N N 5.764 124.448 118.700 -0.028 0.000 2.431 31 N HA 0.112 4.853 4.740 0.001 0.000 0.275 31 N C -0.285 175.214 175.510 -0.019 0.000 1.091 31 N CA -0.365 52.672 53.050 -0.023 0.000 0.922 31 N CB 1.806 40.287 38.487 -0.011 0.000 1.666 31 N HN 0.670 nan 8.380 nan 0.000 0.484 32 N N 2.658 121.347 118.700 -0.018 0.000 2.714 32 N HA -0.211 4.529 4.740 0.001 0.000 0.253 32 N C -0.696 174.806 175.510 -0.012 0.000 1.024 32 N CA 1.075 54.117 53.050 -0.013 0.000 0.726 32 N CB -0.596 37.886 38.487 -0.007 0.000 0.908 32 N HN 0.767 nan 8.380 nan 0.000 0.542 33 Q N -2.381 117.410 119.800 -0.015 0.000 2.480 33 Q HA -0.254 4.086 4.340 0.001 0.000 0.265 33 Q C -0.919 175.074 176.000 -0.012 0.000 1.072 33 Q CA 1.602 57.398 55.803 -0.011 0.000 1.018 33 Q CB -0.859 27.877 28.738 -0.005 0.000 1.433 33 Q HN 0.691 nan 8.270 nan 0.000 0.513 34 E N -0.356 119.829 120.200 -0.024 0.000 2.433 34 E HA 0.657 5.008 4.350 0.001 0.000 0.273 34 E C -0.959 175.589 176.600 -0.086 0.000 0.950 34 E CA -0.942 55.433 56.400 -0.042 0.000 0.796 34 E CB 1.854 31.533 29.700 -0.036 0.000 1.330 34 E HN 0.127 nan 8.360 nan 0.000 0.455 35 M N 1.294 120.795 119.600 -0.164 0.000 2.197 35 M HA 0.487 4.968 4.480 0.001 0.000 0.301 35 M C -0.903 175.037 176.300 -0.600 0.000 0.987 35 M CA -0.338 54.765 55.300 -0.329 0.000 0.921 35 M CB 1.456 33.849 32.600 -0.344 0.000 1.569 35 M HN 0.611 nan 8.290 nan 0.000 0.431 36 G N 3.525 112.014 108.800 -0.518 0.000 2.410 36 G HA2 0.714 4.674 3.960 0.001 0.000 0.330 36 G HA3 0.714 4.674 3.960 0.001 0.000 0.330 36 G C -1.667 172.696 174.900 -0.896 0.000 1.142 36 G CA -0.409 44.327 45.100 -0.608 0.000 0.902 36 G HN 0.609 nan 8.290 nan 0.000 0.491 37 F N 0.262 119.918 119.950 -0.490 0.000 2.467 37 F HA 0.601 5.128 4.527 0.001 0.000 0.336 37 F C -0.561 174.877 175.800 -0.604 0.000 1.123 37 F CA -0.801 56.965 58.000 -0.390 0.000 0.964 37 F CB 1.948 40.796 39.000 -0.254 0.000 1.136 37 F HN 0.320 nan 8.300 nan 0.000 0.447 38 Y N 0.554 121.001 120.300 0.246 0.000 2.605 38 Y HA 0.402 4.952 4.550 0.001 0.000 0.343 38 Y C 0.986 177.025 175.900 0.230 0.000 1.036 38 Y CA -1.329 56.908 58.100 0.228 0.000 1.065 38 Y CB 1.503 40.063 38.460 0.167 0.000 1.288 38 Y HN 0.367 nan 8.280 nan 0.000 0.481 39 K N 0.698 121.338 120.400 0.399 0.000 2.155 39 K HA 0.014 4.335 4.320 0.001 0.000 0.203 39 K C -0.753 176.038 176.600 0.318 0.000 1.052 39 K CA 1.662 58.164 56.287 0.359 0.000 0.948 39 K CB -0.101 32.578 32.500 0.300 0.000 0.728 39 K HN 0.878 nan 8.250 nan 0.000 0.448 40 D N -4.004 116.483 120.400 0.146 0.000 2.692 40 D HA 0.312 4.952 4.640 0.001 0.000 0.303 40 D C 0.278 176.152 176.300 -0.711 0.000 1.278 40 D CA -0.111 53.820 54.000 -0.115 0.000 0.852 40 D CB 0.292 41.151 40.800 0.099 0.000 1.375 40 D HN -0.133 nan 8.370 nan 0.000 0.453 41 A N -0.241 121.929 122.820 -1.084 0.000 1.902 41 A HA -0.169 4.151 4.320 0.001 0.000 0.217 41 A C 1.866 179.126 177.584 -0.540 0.000 1.181 41 A CA 1.371 52.684 52.037 -1.206 0.000 0.623 41 A CB -0.663 17.909 19.000 -0.714 0.000 0.818 41 A HN 0.397 nan 8.150 nan 0.000 0.443 42 K N 0.129 120.350 120.400 -0.299 0.000 2.097 42 K HA -0.046 4.274 4.320 0.001 0.000 0.206 42 K C 2.217 178.724 176.600 -0.155 0.000 1.049 42 K CA 1.436 57.620 56.287 -0.172 0.000 0.933 42 K CB -0.328 32.121 32.500 -0.084 0.000 0.717 42 K HN 0.484 nan 8.250 nan 0.000 0.442 43 S N 0.694 116.317 115.700 -0.128 0.000 2.428 43 S HA -0.070 4.400 4.470 0.001 0.000 0.230 43 S C 1.978 176.469 174.600 -0.182 0.000 1.014 43 S CA 0.949 59.130 58.200 -0.032 0.000 0.957 43 S CB -0.016 63.260 63.200 0.126 0.000 0.784 43 S HN 0.400 nan 8.310 nan 0.000 0.499 44 A N 1.694 124.225 122.820 -0.482 0.000 1.898 44 A HA 0.155 4.476 4.320 0.001 0.000 0.216 44 A C 2.339 179.563 177.584 -0.601 0.000 1.181 44 A CA 1.567 52.956 52.037 -1.080 0.000 0.620 44 A CB -1.009 17.536 19.000 -0.759 0.000 0.819 44 A HN 0.508 nan 8.150 nan 0.000 0.442 45 A N -0.791 121.827 122.820 -0.337 0.000 1.969 45 A HA 0.016 4.336 4.320 0.001 0.000 0.218 45 A C 2.290 179.792 177.584 -0.136 0.000 1.169 45 A CA 1.862 53.781 52.037 -0.196 0.000 0.635 45 A CB -0.514 18.400 19.000 -0.143 0.000 0.810 45 A HN 0.435 nan 8.150 nan 0.000 0.445 46 S N -1.836 113.792 115.700 -0.121 0.000 2.501 46 S HA 0.339 4.809 4.470 0.001 0.000 0.220 46 S C 1.416 176.010 174.600 -0.010 0.000 0.997 46 S CA 0.789 58.959 58.200 -0.049 0.000 0.919 46 S CB 0.139 63.325 63.200 -0.024 0.000 0.778 46 S HN 1.629 nan 8.310 nan 0.000 0.523 47 G N 1.578 110.371 108.800 -0.012 0.000 2.132 47 G HA2 -0.223 3.738 3.960 0.001 0.000 0.228 47 G HA3 -0.223 3.738 3.960 0.001 0.000 0.228 47 G C -0.050 174.984 174.900 0.222 0.000 1.000 47 G CA -0.252 44.922 45.100 0.123 0.000 0.693 47 G HN 0.494 nan 8.290 nan 0.000 0.515 48 I N 2.965 123.673 120.570 0.230 0.000 2.301 48 I HA 0.268 4.438 4.170 0.001 0.000 0.292 48 I C -1.279 175.020 176.117 0.304 0.000 1.046 48 I CA -2.218 59.208 61.300 0.210 0.000 1.282 48 I CB 1.065 39.149 38.000 0.141 0.000 1.409 48 I HN -0.035 nan 8.210 nan 0.000 0.484 49 P HA -0.125 nan 4.420 nan 0.000 0.269 49 P C 0.282 177.637 177.300 0.090 0.000 1.209 49 P CA 0.044 63.173 63.100 0.049 0.000 0.776 49 P CB 0.983 32.705 31.700 0.036 0.000 0.876 50 Y N 3.619 123.872 120.300 -0.079 0.000 2.014 50 Y HA -0.224 4.326 4.550 0.001 0.000 0.272 50 Y C 1.136 176.971 175.900 -0.108 0.000 1.164 50 Y CA 1.925 59.959 58.100 -0.110 0.000 1.114 50 Y CB -0.653 37.720 38.460 -0.146 0.000 0.961 50 Y HN 0.519 nan 8.280 nan 0.000 0.489 51 H N -1.113 117.810 119.070 -0.245 0.000 2.825 51 H HA 0.288 4.844 4.556 0.001 0.000 0.226 51 H C 0.121 175.379 175.328 -0.117 0.000 1.414 51 H CA 0.105 55.958 56.048 -0.324 0.000 1.198 51 H CB 0.152 29.612 29.762 -0.503 0.000 2.013 51 H HN 0.211 nan 8.280 nan 0.000 0.530 52 S N 0.742 116.477 115.700 0.059 0.000 3.586 52 S HA -0.181 4.290 4.470 0.001 0.000 0.309 52 S C 0.308 174.948 174.600 0.067 0.000 1.195 52 S CA 0.731 58.962 58.200 0.050 0.000 0.895 52 S CB -0.950 62.267 63.200 0.029 0.000 0.983 52 S HN 0.654 nan 8.310 nan 0.000 0.563 53 E N 0.319 120.575 120.200 0.093 0.000 2.366 53 E HA 0.405 4.755 4.350 0.001 0.000 0.266 53 E C 0.178 176.834 176.600 0.093 0.000 1.051 53 E CA -0.311 56.165 56.400 0.126 0.000 0.884 53 E CB 1.324 31.151 29.700 0.211 0.000 1.006 53 E HN 0.199 nan 8.360 nan 0.000 0.417 54 V N 3.491 123.464 119.914 0.098 0.000 2.612 54 V HA 0.282 4.403 4.120 0.001 0.000 0.301 54 V C -2.260 173.863 176.094 0.049 0.000 1.046 54 V CA -2.147 60.189 62.300 0.061 0.000 0.946 54 V CB 1.535 33.395 31.823 0.063 0.000 1.003 54 V HN 0.520 nan 8.190 nan 0.000 0.459 55 P HA 0.165 nan 4.420 nan 0.000 0.269 55 P C -1.089 176.199 177.300 -0.020 0.000 1.209 55 P CA 0.216 63.264 63.100 -0.086 0.000 0.776 55 P CB 0.747 32.400 31.700 -0.078 0.000 0.876 56 V N 2.322 122.214 119.914 -0.036 0.000 2.630 56 V HA 0.384 4.505 4.120 0.001 0.000 0.305 56 V C 0.057 176.160 176.094 0.016 0.000 1.046 56 V CA -0.490 61.836 62.300 0.042 0.000 0.934 56 V CB 1.824 33.730 31.823 0.137 0.000 1.003 56 V HN 0.626 nan 8.190 nan 0.000 0.451 57 S N 4.875 120.598 115.700 0.038 0.000 2.548 57 S HA 0.342 4.813 4.470 0.001 0.000 0.277 57 S C 0.533 175.157 174.600 0.041 0.000 1.315 57 S CA -0.375 57.842 58.200 0.029 0.000 1.050 57 S CB 0.516 63.736 63.200 0.032 0.000 0.918 57 S HN 0.675 nan 8.310 nan 0.000 0.497 58 L N 3.639 124.879 121.223 0.028 0.000 2.667 58 L HA 0.278 4.619 4.340 0.001 0.000 0.232 58 L C 1.026 177.916 176.870 0.034 0.000 1.138 58 L CA -0.111 54.752 54.840 0.038 0.000 0.921 58 L CB -0.103 41.970 42.059 0.024 0.000 1.180 58 L HN 0.541 nan 8.230 nan 0.000 0.487 59 K N 2.252 122.669 120.400 0.028 0.000 2.419 59 K HA -0.035 4.285 4.320 0.001 0.000 0.282 59 K C 0.183 176.799 176.600 0.027 0.000 1.056 59 K CA 0.459 56.760 56.287 0.023 0.000 1.035 59 K CB 0.218 32.730 32.500 0.020 0.000 0.921 59 K HN 0.218 nan 8.250 nan 0.000 0.472 60 E N -0.470 119.744 120.200 0.023 0.000 2.513 60 E HA -0.242 4.109 4.350 0.001 0.000 0.257 60 E C -0.693 175.927 176.600 0.033 0.000 1.098 60 E CA 0.481 56.895 56.400 0.023 0.000 0.752 60 E CB -0.942 28.768 29.700 0.018 0.000 1.324 60 E HN 0.684 nan 8.360 nan 0.000 0.403 61 A N 0.556 123.403 122.820 0.044 0.000 2.302 61 A HA 0.649 4.970 4.320 0.001 0.000 0.285 61 A C 0.166 177.788 177.584 0.063 0.000 1.105 61 A CA -0.279 51.797 52.037 0.065 0.000 0.816 61 A CB 0.629 19.680 19.000 0.085 0.000 1.067 61 A HN 0.256 nan 8.150 nan 0.000 0.489 62 I N 1.002 121.617 120.570 0.076 0.000 2.339 62 I HA 0.353 4.523 4.170 0.001 0.000 0.290 62 I C -0.468 175.719 176.117 0.116 0.000 0.994 62 I CA -0.146 61.198 61.300 0.073 0.000 1.191 62 I CB 1.422 39.454 38.000 0.053 0.000 1.343 62 I HN 0.611 nan 8.210 nan 0.000 0.458 63 C N 7.372 126.738 119.300 0.111 0.000 2.431 63 C HA 0.749 5.209 4.460 0.001 0.000 0.321 63 C C -0.729 174.337 174.990 0.127 0.000 1.202 63 C CA -0.003 59.110 59.018 0.158 0.000 1.398 63 C CB 0.353 28.162 27.740 0.115 0.000 2.047 63 C HN 0.984 nan 8.230 nan 0.000 0.465 64 E N 3.125 123.438 120.200 0.188 0.000 2.429 64 E HA 0.437 4.787 4.350 0.001 0.000 0.280 64 E C -1.605 175.127 176.600 0.220 0.000 1.068 64 E CA -0.807 55.683 56.400 0.150 0.000 0.837 64 E CB 1.432 31.201 29.700 0.115 0.000 1.357 64 E HN 0.485 nan 8.360 nan 0.000 0.455 65 V N 0.692 120.713 119.914 0.179 0.000 2.585 65 V HA 0.394 4.514 4.120 0.001 0.000 0.296 65 V C 0.063 176.278 176.094 0.201 0.000 1.035 65 V CA 0.550 62.977 62.300 0.212 0.000 1.084 65 V CB 0.568 32.488 31.823 0.161 0.000 0.953 65 V HN 0.770 nan 8.190 nan 0.000 0.483 66 A N 7.135 130.093 122.820 0.230 0.000 2.922 66 A HA 0.410 4.730 4.320 0.001 0.000 0.298 66 A C 0.875 178.583 177.584 0.206 0.000 1.588 66 A CA -0.291 51.874 52.037 0.213 0.000 1.288 66 A CB -0.226 18.906 19.000 0.220 0.000 1.130 66 A HN 0.973 nan 8.150 nan 0.000 0.557 67 L N 0.799 122.116 121.223 0.157 0.000 2.056 67 L HA -0.159 4.181 4.340 0.001 0.000 0.207 67 L C 2.341 179.283 176.870 0.120 0.000 1.078 67 L CA 1.773 56.687 54.840 0.124 0.000 0.749 67 L CB -0.333 41.782 42.059 0.093 0.000 0.901 67 L HN 0.762 nan 8.230 nan 0.000 0.433 68 D N -1.036 119.444 120.400 0.133 0.000 2.218 68 D HA -0.271 4.370 4.640 0.001 0.000 0.204 68 D C 0.850 177.243 176.300 0.156 0.000 0.976 68 D CA 0.682 54.757 54.000 0.126 0.000 0.853 68 D CB -0.584 40.294 40.800 0.130 0.000 0.939 68 D HN 0.318 nan 8.370 nan 0.000 0.481 69 Y N 1.309 121.659 120.300 0.083 0.000 2.365 69 Y HA 0.274 4.825 4.550 0.001 0.000 0.340 69 Y C 0.923 176.861 175.900 0.063 0.000 1.016 69 Y CA -0.236 57.916 58.100 0.087 0.000 1.196 69 Y CB 0.963 39.496 38.460 0.122 0.000 1.167 69 Y HN -0.249 nan 8.280 nan 0.000 0.509 70 K N 4.136 124.295 120.400 -0.402 0.000 2.402 70 K HA 0.127 4.447 4.320 0.001 0.000 0.204 70 K C 1.073 177.442 176.600 -0.386 0.000 1.056 70 K CA -0.023 56.099 56.287 -0.276 0.000 1.069 70 K CB 0.617 33.023 32.500 -0.156 0.000 0.888 70 K HN 0.594 nan 8.250 nan 0.000 0.546 71 K N 1.892 121.819 120.400 -0.789 0.000 2.442 71 K HA -0.076 4.244 4.320 0.001 0.000 0.198 71 K C 0.462 176.945 176.600 -0.195 0.000 1.042 71 K CA 0.888 56.899 56.287 -0.460 0.000 0.958 71 K CB -0.009 32.225 32.500 -0.443 0.000 0.766 71 K HN 0.194 nan 8.250 nan 0.000 0.474 72 K N -0.416 119.939 120.400 -0.075 0.000 2.607 72 K HA 0.311 4.632 4.320 0.001 0.000 0.287 72 K C -1.525 175.068 176.600 -0.012 0.000 0.996 72 K CA -1.006 55.266 56.287 -0.024 0.000 0.876 72 K CB 1.420 33.879 32.500 -0.068 0.000 1.496 72 K HN -0.289 nan 8.250 nan 0.000 0.415 73 K N 0.650 120.940 120.400 -0.183 0.000 2.090 73 K HA 0.292 4.613 4.320 0.001 0.000 0.249 73 K C -0.602 175.791 176.600 -0.344 0.000 0.995 73 K CA -0.753 55.309 56.287 -0.374 0.000 0.914 73 K CB 0.384 32.418 32.500 -0.777 0.000 1.057 73 K HN 0.777 nan 8.250 nan 0.000 0.462 74 H N -2.096 117.042 119.070 0.113 0.000 2.791 74 H HA -0.134 4.422 4.556 0.001 0.000 0.302 74 H C -0.878 174.560 175.328 0.184 0.000 1.198 74 H CA 0.174 56.309 56.048 0.146 0.000 1.145 74 H CB -2.468 27.367 29.762 0.122 0.000 1.385 74 H HN 0.085 nan 8.280 nan 0.000 0.409 75 V N 1.981 122.041 119.914 0.243 0.000 2.394 75 V HA 0.446 4.566 4.120 0.001 0.000 0.282 75 V C 0.548 176.813 176.094 0.284 0.000 1.031 75 V CA -0.656 61.769 62.300 0.208 0.000 0.881 75 V CB 1.002 32.925 31.823 0.167 0.000 0.982 75 V HN 0.332 nan 8.190 nan 0.000 0.451 76 F N 2.532 122.598 119.950 0.194 0.000 2.538 76 F HA 0.780 5.308 4.527 0.001 0.000 0.325 76 F C -0.398 175.524 175.800 0.205 0.000 1.066 76 F CA -1.257 56.853 58.000 0.184 0.000 0.946 76 F CB 1.481 40.582 39.000 0.168 0.000 1.199 76 F HN 0.361 nan 8.300 nan 0.000 0.473 77 K N 2.700 123.332 120.400 0.385 0.000 2.182 77 K HA 0.669 4.990 4.320 0.001 0.000 0.262 77 K C -2.088 174.740 176.600 0.379 0.000 0.957 77 K CA -0.941 55.504 56.287 0.264 0.000 0.842 77 K CB 1.806 34.421 32.500 0.192 0.000 1.099 77 K HN 0.870 nan 8.250 nan 0.000 0.438 78 L N 4.406 125.841 121.223 0.353 0.000 2.404 78 L HA 0.440 4.781 4.340 0.001 0.000 0.272 78 L C -1.207 175.831 176.870 0.279 0.000 0.980 78 L CA -0.315 54.752 54.840 0.379 0.000 0.836 78 L CB 1.475 43.864 42.059 0.551 0.000 1.238 78 L HN 0.656 nan 8.230 nan 0.000 0.408 79 R N 5.265 125.879 120.500 0.191 0.000 2.265 79 R HA 0.639 4.979 4.340 0.001 0.000 0.328 79 R C -1.152 175.224 176.300 0.126 0.000 0.969 79 R CA -0.607 55.568 56.100 0.125 0.000 0.832 79 R CB 0.738 31.068 30.300 0.051 0.000 1.139 79 R HN 0.756 nan 8.270 nan 0.000 0.457 80 L N 2.476 123.785 121.223 0.143 0.000 2.456 80 L HA 0.175 4.516 4.340 0.001 0.000 0.257 80 L C 1.836 178.749 176.870 0.071 0.000 1.162 80 L CA -0.281 54.635 54.840 0.128 0.000 0.808 80 L CB 1.412 43.573 42.059 0.170 0.000 1.136 80 L HN 0.790 nan 8.230 nan 0.000 0.466 81 S N -0.404 115.330 115.700 0.058 0.000 2.400 81 S HA -0.196 4.274 4.470 0.001 0.000 0.232 81 S C 1.188 175.797 174.600 0.016 0.000 1.025 81 S CA 1.130 59.348 58.200 0.030 0.000 0.993 81 S CB -0.470 62.748 63.200 0.029 0.000 0.808 81 S HN 0.871 nan 8.310 nan 0.000 0.478 82 D N 0.617 121.038 120.400 0.034 0.000 2.363 82 D HA 0.202 4.843 4.640 0.001 0.000 0.226 82 D C 1.438 177.737 176.300 -0.002 0.000 1.020 82 D CA 0.774 54.788 54.000 0.023 0.000 0.892 82 D CB -0.539 40.293 40.800 0.054 0.000 0.900 82 D HN 0.636 nan 8.370 nan 0.000 0.531 83 G N -0.020 108.777 108.800 -0.005 0.000 2.232 83 G HA2 -0.270 3.690 3.960 0.001 0.000 0.226 83 G HA3 -0.270 3.690 3.960 0.001 0.000 0.226 83 G C 0.029 174.944 174.900 0.026 0.000 0.996 83 G CA -0.174 44.909 45.100 -0.028 0.000 0.626 83 G HN 0.467 nan 8.290 nan 0.000 0.509 84 N N 1.218 119.952 118.700 0.057 0.000 2.492 84 N HA 0.471 5.212 4.740 0.001 0.000 0.262 84 N C -0.254 175.251 175.510 -0.009 0.000 1.202 84 N CA 0.494 53.567 53.050 0.038 0.000 0.926 84 N CB 0.834 39.329 38.487 0.013 0.000 1.078 84 N HN 0.493 nan 8.380 nan 0.000 0.454 85 E N 1.945 122.101 120.200 -0.073 0.000 2.224 85 E HA 0.293 4.643 4.350 0.001 0.000 0.265 85 E C -1.517 174.933 176.600 -0.249 0.000 0.878 85 E CA -0.562 55.825 56.400 -0.022 0.000 0.759 85 E CB 0.784 30.579 29.700 0.159 0.000 1.164 85 E HN 0.459 nan 8.360 nan 0.000 0.414 86 Y N 2.291 122.545 120.300 -0.076 0.000 2.562 86 Y HA 0.501 5.052 4.550 0.001 0.000 0.343 86 Y C -0.610 175.044 175.900 -0.410 0.000 1.025 86 Y CA -1.034 56.841 58.100 -0.375 0.000 1.082 86 Y CB 1.402 39.486 38.460 -0.628 0.000 1.264 86 Y HN 0.400 nan 8.280 nan 0.000 0.478 87 L N 2.522 123.431 121.223 -0.524 0.000 2.341 87 L HA 0.530 4.871 4.340 0.001 0.000 0.278 87 L C -1.377 175.068 176.870 -0.709 0.000 1.005 87 L CA -0.613 53.934 54.840 -0.488 0.000 0.818 87 L CB 0.815 42.545 42.059 -0.549 0.000 1.259 87 L HN 0.422 nan 8.230 nan 0.000 0.418 88 F N 1.761 121.391 119.950 -0.533 0.000 2.520 88 F HA 0.544 5.072 4.527 0.001 0.000 0.322 88 F C 0.147 175.721 175.800 -0.377 0.000 1.103 88 F CA -0.574 57.071 58.000 -0.592 0.000 0.926 88 F CB 1.834 40.072 39.000 -1.269 0.000 1.154 88 F HN 0.345 nan 8.300 nan 0.000 0.453 89 Q N 2.559 122.415 119.800 0.094 0.000 2.322 89 Q HA 0.774 5.114 4.340 0.001 0.000 0.265 89 Q C -1.146 174.920 176.000 0.110 0.000 0.985 89 Q CA -0.711 55.135 55.803 0.072 0.000 0.849 89 Q CB 1.927 30.608 28.738 -0.094 0.000 1.274 89 Q HN 0.870 nan 8.270 nan 0.000 0.449 90 A N 2.887 125.831 122.820 0.206 0.000 2.256 90 A HA 0.308 4.629 4.320 0.001 0.000 0.318 90 A C 0.643 178.342 177.584 0.191 0.000 1.103 90 A CA -0.454 51.716 52.037 0.223 0.000 0.860 90 A CB 0.721 19.912 19.000 0.318 0.000 1.182 90 A HN 0.939 nan 8.150 nan 0.000 0.501 91 K N -0.570 119.913 120.400 0.138 0.000 2.148 91 K HA -0.030 4.290 4.320 0.001 0.000 0.204 91 K C -0.275 176.262 176.600 -0.104 0.000 1.050 91 K CA 1.618 57.948 56.287 0.072 0.000 0.942 91 K CB -0.291 32.251 32.500 0.070 0.000 0.724 91 K HN 0.771 nan 8.250 nan 0.000 0.446 92 D N -1.548 118.696 120.400 -0.260 0.000 2.692 92 D HA 0.113 4.753 4.640 0.001 0.000 0.303 92 D C -0.388 175.661 176.300 -0.418 0.000 1.278 92 D CA -0.760 52.814 54.000 -0.710 0.000 0.852 92 D CB 0.315 40.916 40.800 -0.331 0.000 1.375 92 D HN -0.217 nan 8.370 nan 0.000 0.453 93 D N -0.527 119.688 120.400 -0.309 0.000 2.144 93 D HA -0.123 4.518 4.640 0.001 0.000 0.200 93 D C 1.411 177.729 176.300 0.030 0.000 0.978 93 D CA 0.838 54.843 54.000 0.009 0.000 0.833 93 D CB 0.168 41.023 40.800 0.091 0.000 0.961 93 D HN 0.492 nan 8.370 nan 0.000 0.470 94 E N 0.949 121.144 120.200 -0.008 0.000 2.051 94 E HA -0.209 4.141 4.350 0.001 0.000 0.192 94 E C 1.902 178.514 176.600 0.019 0.000 0.991 94 E CA 0.893 57.294 56.400 0.002 0.000 0.799 94 E CB 0.061 29.753 29.700 -0.013 0.000 0.748 94 E HN 0.383 nan 8.360 nan 0.000 0.449 95 E N 0.271 120.498 120.200 0.046 0.000 2.077 95 E HA -0.202 4.148 4.350 0.001 0.000 0.193 95 E C 2.307 179.058 176.600 0.253 0.000 0.989 95 E CA 1.164 57.638 56.400 0.122 0.000 0.800 95 E CB -0.185 29.624 29.700 0.182 0.000 0.746 95 E HN 0.229 nan 8.360 nan 0.000 0.452 96 M N 0.642 120.383 119.600 0.236 0.000 2.073 96 M HA -0.250 4.231 4.480 0.001 0.000 0.258 96 M C 1.514 177.867 176.300 0.088 0.000 1.070 96 M CA 2.267 57.732 55.300 0.275 0.000 1.103 96 M CB -0.248 32.526 32.600 0.290 0.000 1.321 96 M HN 0.101 nan 8.290 nan 0.000 0.405 97 N N -0.858 117.872 118.700 0.051 0.000 2.244 97 N HA -0.120 4.620 4.740 0.001 0.000 0.183 97 N C 1.383 176.857 175.510 -0.060 0.000 1.016 97 N CA 1.863 54.903 53.050 -0.016 0.000 0.866 97 N CB -0.116 38.371 38.487 0.001 0.000 0.980 97 N HN 0.409 nan 8.380 nan 0.000 0.430 98 T N -0.369 114.151 114.554 -0.057 0.000 2.708 98 T HA -0.154 4.197 4.350 0.001 0.000 0.266 98 T C 1.244 175.820 174.700 -0.207 0.000 1.037 98 T CA 1.159 63.170 62.100 -0.149 0.000 1.146 98 T CB -0.392 68.356 68.868 -0.200 0.000 0.865 98 T HN 0.392 nan 8.240 nan 0.000 0.435 99 W N 1.029 122.195 121.300 -0.225 0.000 2.381 99 W HA 0.121 4.781 4.660 0.001 0.000 0.301 99 W C 2.146 178.366 176.519 -0.498 0.000 1.205 99 W CA 0.151 57.288 57.345 -0.346 0.000 1.285 99 W CB -0.434 28.795 29.460 -0.385 0.000 1.133 99 W HN 0.189 nan 8.180 nan 0.000 0.521 100 I N -0.047 120.321 120.570 -0.336 0.000 2.286 100 I HA -0.336 3.835 4.170 0.001 0.000 0.248 100 I C 2.516 178.543 176.117 -0.151 0.000 1.115 100 I CA 1.100 62.206 61.300 -0.324 0.000 1.392 100 I CB -0.559 37.292 38.000 -0.249 0.000 1.065 100 I HN 0.049 nan 8.210 nan 0.000 0.418 101 Q N 0.568 120.294 119.800 -0.122 0.000 2.049 101 Q HA -0.113 4.227 4.340 0.001 0.000 0.198 101 Q C 2.500 178.443 176.000 -0.094 0.000 0.971 101 Q CA 1.699 57.447 55.803 -0.092 0.000 0.833 101 Q CB -0.461 28.223 28.738 -0.090 0.000 0.896 101 Q HN 0.543 nan 8.270 nan 0.000 0.434 102 A N 1.326 124.071 122.820 -0.125 0.000 1.873 102 A HA -0.200 4.121 4.320 0.001 0.000 0.218 102 A C 2.192 179.736 177.584 -0.067 0.000 1.193 102 A CA 1.553 53.514 52.037 -0.125 0.000 0.629 102 A CB -0.860 18.015 19.000 -0.208 0.000 0.826 102 A HN 0.323 nan 8.150 nan 0.000 0.447 103 I N -0.264 120.283 120.570 -0.037 0.000 2.226 103 I HA -0.198 3.972 4.170 0.001 0.000 0.245 103 I C 2.314 178.425 176.117 -0.011 0.000 1.100 103 I CA 1.524 62.821 61.300 -0.005 0.000 1.374 103 I CB -0.319 37.691 38.000 0.016 0.000 1.057 103 I HN 0.198 nan 8.210 nan 0.000 0.413 104 S N -0.013 115.671 115.700 -0.026 0.000 2.547 104 S HA -0.045 4.426 4.470 0.001 0.000 0.235 104 S C 1.690 176.279 174.600 -0.019 0.000 0.980 104 S CA 0.870 59.060 58.200 -0.016 0.000 0.941 104 S CB -0.037 63.151 63.200 -0.021 0.000 0.763 104 S HN 0.370 nan 8.310 nan 0.000 0.532 105 S N 0.548 116.230 115.700 -0.029 0.000 2.603 105 S HA 0.464 4.935 4.470 0.001 0.000 0.232 105 S C 0.848 175.431 174.600 -0.028 0.000 1.016 105 S CA -0.198 57.984 58.200 -0.030 0.000 0.976 105 S CB 0.412 63.587 63.200 -0.042 0.000 0.921 105 S HN 0.538 nan 8.310 nan 0.000 0.516 106 A N 0.000 122.805 122.820 -0.024 0.000 2.254 106 A HA 0.000 4.321 4.320 0.001 0.000 0.244 106 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 106 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486