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 3bk3_1_B DATA FIRST_RESID 11 DATA SEQUENCE KSScKRHPLY VDFSDVGWND WIVAPPGYHA MYcHGEcPFP LADHLNSTNH DATA SEQUENCE AIVQTLVNSV NSKIPKACcV PTELSAISML MLDENEKVVL KNYQDMVVEG DATA SEQUENCE cGcR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.621 176.600 0.035 0.000 0.988 11 K CA 0.000 56.307 56.287 0.033 0.000 0.838 11 K CB 0.000 32.515 32.500 0.026 0.000 1.064 12 S N 1.090 116.819 115.700 0.048 0.000 2.580 12 S HA 0.428 4.899 4.470 0.001 0.000 0.274 12 S C 0.096 174.717 174.600 0.035 0.000 1.329 12 S CA -0.199 58.035 58.200 0.057 0.000 1.036 12 S CB 0.596 63.854 63.200 0.097 0.000 0.919 12 S HN 0.576 nan 8.310 nan 0.000 0.515 13 S N 3.101 118.828 115.700 0.046 0.000 2.722 13 S HA 0.388 4.858 4.470 0.001 0.000 0.292 13 S C 0.301 174.917 174.600 0.027 0.000 1.135 13 S CA -0.825 57.394 58.200 0.032 0.000 1.003 13 S CB 0.554 63.798 63.200 0.073 0.000 1.067 13 S HN 1.037 nan 8.310 nan 0.000 0.546 14 c N 2.966 121.564 118.600 -0.002 0.000 2.662 14 c HA 0.464 5.034 4.570 0.001 0.000 0.402 14 c C 0.207 174.302 174.090 0.008 0.000 1.397 14 c CA -0.130 56.193 56.329 -0.010 0.000 1.575 14 c CB -2.353 40.142 42.510 -0.026 0.000 2.406 14 c HN 0.999 nan 8.230 nan 0.000 0.609 15 K N 4.688 125.080 120.400 -0.013 0.000 2.499 15 K HA 0.535 4.855 4.320 0.001 0.000 0.277 15 K C -0.959 175.537 176.600 -0.175 0.000 1.025 15 K CA -0.993 55.238 56.287 -0.092 0.000 0.900 15 K CB 0.876 33.286 32.500 -0.149 0.000 1.494 15 K HN 0.638 nan 8.250 nan 0.000 0.442 16 R N 0.789 121.162 120.500 -0.211 0.000 2.490 16 R HA 0.243 4.584 4.340 0.001 0.000 0.278 16 R C -1.062 174.966 176.300 -0.454 0.000 1.069 16 R CA -0.099 55.871 56.100 -0.217 0.000 1.080 16 R CB 0.472 30.708 30.300 -0.108 0.000 1.030 16 R HN 0.729 nan 8.270 nan 0.000 0.491 17 H N 2.792 121.683 119.070 -0.300 0.000 2.690 17 H HA 0.369 4.925 4.556 0.001 0.000 0.368 17 H C -2.302 172.966 175.328 -0.101 0.000 1.150 17 H CA -2.003 53.872 56.048 -0.288 0.000 1.174 17 H CB 1.937 31.319 29.762 -0.634 0.000 1.684 17 H HN 0.533 nan 8.280 nan 0.000 0.538 18 P HA 0.155 nan 4.420 nan 0.000 0.271 18 P C -1.204 176.254 177.300 0.263 0.000 1.218 18 P CA -0.340 62.861 63.100 0.170 0.000 0.780 18 P CB 0.728 32.508 31.700 0.133 0.000 0.901 19 L N 3.824 125.178 121.223 0.218 0.000 2.639 19 L HA 0.414 4.754 4.340 0.001 0.000 0.264 19 L C -2.029 174.847 176.870 0.009 0.000 0.948 19 L CA -0.817 54.100 54.840 0.128 0.000 0.912 19 L CB 1.171 43.299 42.059 0.115 0.000 1.294 19 L HN 0.241 nan 8.230 nan 0.000 0.412 20 Y N 5.025 125.219 120.300 -0.177 0.000 2.328 20 Y HA 0.648 5.199 4.550 0.000 0.000 0.337 20 Y C -0.820 174.850 175.900 -0.384 0.000 1.008 20 Y CA -0.441 57.421 58.100 -0.398 0.000 1.129 20 Y CB 1.619 39.807 38.460 -0.454 0.000 1.185 20 Y HN 0.509 nan 8.280 nan 0.000 0.476 21 V N 6.845 126.131 119.914 -1.046 0.000 2.398 21 V HA 0.408 4.528 4.120 0.001 0.000 0.286 21 V C -1.002 174.492 176.094 -0.999 0.000 1.026 21 V CA -0.485 61.344 62.300 -0.785 0.000 0.868 21 V CB 1.458 32.950 31.823 -0.553 0.000 0.982 21 V HN 0.860 nan 8.190 nan 0.000 0.443 22 D N 5.499 125.548 120.400 -0.585 0.000 2.392 22 D HA 0.246 4.887 4.640 0.001 0.000 0.228 22 D C 0.582 176.709 176.300 -0.288 0.000 1.074 22 D CA -0.342 53.406 54.000 -0.420 0.000 0.838 22 D CB 1.269 41.991 40.800 -0.129 0.000 1.067 22 D HN 0.522 nan 8.370 nan 0.000 0.511 23 F N 1.882 121.753 119.950 -0.133 0.000 2.216 23 F HA -0.160 4.367 4.527 0.000 0.000 0.300 23 F C 2.715 178.460 175.800 -0.092 0.000 1.085 23 F CA 0.660 58.593 58.000 -0.112 0.000 1.326 23 F CB -0.903 38.059 39.000 -0.063 0.000 1.027 23 F HN 0.380 nan 8.300 nan 0.000 0.497 24 S N -0.146 115.613 115.700 0.098 0.000 2.399 24 S HA -0.175 4.295 4.470 0.001 0.000 0.231 24 S C 1.783 176.387 174.600 0.006 0.000 1.022 24 S CA 1.717 59.950 58.200 0.055 0.000 0.983 24 S CB -0.322 62.900 63.200 0.037 0.000 0.803 24 S HN 0.281 nan 8.310 nan 0.000 0.480 25 D N 0.992 121.367 120.400 -0.042 0.000 2.183 25 D HA -0.030 4.611 4.640 0.001 0.000 0.203 25 D C 1.939 178.167 176.300 -0.121 0.000 0.969 25 D CA 1.446 55.401 54.000 -0.075 0.000 0.842 25 D CB -0.331 40.411 40.800 -0.097 0.000 0.957 25 D HN 0.536 nan 8.370 nan 0.000 0.484 26 V N -2.872 116.921 119.914 -0.201 0.000 3.573 26 V HA 0.412 4.533 4.120 0.001 0.000 0.270 26 V C 1.410 177.313 176.094 -0.319 0.000 1.221 26 V CA 0.793 62.874 62.300 -0.364 0.000 1.163 26 V CB -0.211 31.182 31.823 -0.716 0.000 0.847 26 V HN 0.227 nan 8.190 nan 0.000 0.468 27 G N -1.349 107.394 108.800 -0.096 0.000 2.141 27 G HA2 -0.231 3.730 3.960 0.001 0.000 0.231 27 G HA3 -0.231 3.730 3.960 0.001 0.000 0.231 27 G C 0.003 175.102 174.900 0.332 0.000 0.984 27 G CA 0.221 45.378 45.100 0.094 0.000 0.660 27 G HN 0.505 nan 8.290 nan 0.000 0.525 28 W N 1.483 122.815 121.300 0.055 0.000 3.177 28 W HA 0.213 4.873 4.660 0.000 0.000 0.309 28 W C 1.814 178.135 176.519 -0.330 0.000 1.224 28 W CA 0.230 57.526 57.345 -0.082 0.000 1.718 28 W CB -0.510 28.793 29.460 -0.261 0.000 1.078 28 W HN 0.496 nan 8.180 nan 0.000 0.618 29 N N 1.194 119.943 118.700 0.082 0.000 2.430 29 N HA -0.200 4.540 4.740 0.001 0.000 0.186 29 N C 0.886 176.384 175.510 -0.021 0.000 1.032 29 N CA 1.822 54.870 53.050 -0.003 0.000 0.893 29 N CB -1.116 37.405 38.487 0.057 0.000 0.957 29 N HN 0.311 nan 8.380 nan 0.000 0.442 30 D N -0.318 120.122 120.400 0.068 0.000 2.312 30 D HA -0.137 4.504 4.640 0.001 0.000 0.211 30 D C 1.348 177.742 176.300 0.158 0.000 0.964 30 D CA 0.482 54.551 54.000 0.116 0.000 0.877 30 D CB -0.591 40.307 40.800 0.164 0.000 0.924 30 D HN 0.718 nan 8.370 nan 0.000 0.515 31 W N 0.555 121.844 121.300 -0.019 0.000 2.868 31 W HA 0.403 5.063 4.660 0.000 0.000 0.320 31 W C -0.133 176.328 176.519 -0.097 0.000 1.076 31 W CA -0.579 56.723 57.345 -0.071 0.000 1.576 31 W CB 0.145 29.532 29.460 -0.123 0.000 1.030 31 W HN -0.274 nan 8.180 nan 0.000 0.558 32 I N 2.954 123.114 120.570 -0.684 0.000 2.330 32 I HA 0.067 4.238 4.170 0.001 0.000 0.289 32 I C 1.461 177.415 176.117 -0.272 0.000 1.001 32 I CA -0.478 60.435 61.300 -0.645 0.000 1.193 32 I CB 2.115 39.497 38.000 -1.029 0.000 1.345 32 I HN -0.197 nan 8.210 nan 0.000 0.461 33 V N 4.306 124.133 119.914 -0.145 0.000 2.949 33 V HA 0.480 4.600 4.120 0.001 0.000 0.245 33 V C 0.681 176.764 176.094 -0.019 0.000 1.086 33 V CA 0.774 63.043 62.300 -0.052 0.000 1.097 33 V CB 0.502 32.315 31.823 -0.017 0.000 0.762 33 V HN 0.683 nan 8.190 nan 0.000 0.470 34 A N 0.738 123.543 122.820 -0.025 0.000 2.486 34 A HA 0.922 5.243 4.320 0.001 0.000 0.300 34 A C -3.182 174.418 177.584 0.027 0.000 1.048 34 A CA -1.618 50.433 52.037 0.023 0.000 0.696 34 A CB 1.482 20.498 19.000 0.026 0.000 1.278 34 A HN 0.282 nan 8.150 nan 0.000 0.405 35 P HA 0.369 nan 4.420 nan 0.000 0.282 35 P C -2.033 175.385 177.300 0.197 0.000 1.287 35 P CA -1.323 61.858 63.100 0.135 0.000 0.792 35 P CB 0.328 32.112 31.700 0.141 0.000 1.163 36 P HA 0.079 nan 4.420 nan 0.000 0.233 36 P C 0.488 177.772 177.300 -0.027 0.000 1.167 36 P CA 1.064 64.231 63.100 0.112 0.000 0.770 36 P CB 0.131 31.878 31.700 0.078 0.000 0.837 37 G N -0.909 107.772 108.800 -0.198 0.000 2.340 37 G HA2 0.478 4.438 3.960 0.001 0.000 0.299 37 G HA3 0.478 4.438 3.960 0.001 0.000 0.299 37 G C -2.237 172.388 174.900 -0.457 0.000 1.291 37 G CA -0.568 44.036 45.100 -0.828 0.000 0.841 37 G HN 0.149 nan 8.290 nan 0.000 0.500 38 Y N -1.828 117.838 120.300 -1.057 0.000 2.702 38 Y HA 0.708 5.258 4.550 0.000 0.000 0.336 38 Y C -1.442 174.109 175.900 -0.581 0.000 1.203 38 Y CA -1.694 56.109 58.100 -0.496 0.000 1.072 38 Y CB 0.406 38.759 38.460 -0.179 0.000 1.327 38 Y HN 0.656 nan 8.280 nan 0.000 0.456 39 H N 1.812 120.774 119.070 -0.180 0.000 3.004 39 H HA 0.633 5.189 4.556 0.001 0.000 0.267 39 H C 0.500 175.579 175.328 -0.415 0.000 1.165 39 H CA 0.516 56.450 56.048 -0.189 0.000 1.450 39 H CB 1.501 31.309 29.762 0.077 0.000 1.488 39 H HN 0.858 nan 8.280 nan 0.000 0.478 40 A N 4.440 126.886 122.820 -0.624 0.000 2.095 40 A HA 0.103 4.424 4.320 0.001 0.000 0.212 40 A C 0.477 178.041 177.584 -0.034 0.000 1.162 40 A CA -0.009 51.772 52.037 -0.427 0.000 0.753 40 A CB 0.000 18.654 19.000 -0.577 0.000 0.840 40 A HN 0.714 nan 8.150 nan 0.000 0.468 41 M N -2.965 116.654 119.600 0.032 0.000 7.319 41 M HA -0.211 4.269 4.480 0.001 0.000 0.157 41 M C -0.346 176.109 176.300 0.259 0.000 0.480 41 M CA 1.188 56.578 55.300 0.152 0.000 1.311 41 M CB -2.061 30.599 32.600 0.100 0.000 0.421 41 M HN 0.947 nan 8.290 nan 0.000 0.190 42 Y N -2.261 118.087 120.300 0.080 0.000 2.705 42 Y HA 0.795 5.346 4.550 0.001 0.000 0.332 42 Y C -1.208 174.793 175.900 0.168 0.000 1.221 42 Y CA -1.454 56.704 58.100 0.096 0.000 1.059 42 Y CB 1.396 39.893 38.460 0.062 0.000 1.298 42 Y HN 0.859 nan 8.280 nan 0.000 0.459 43 c N 1.984 120.663 118.600 0.133 0.000 2.351 43 c HA 0.742 5.312 4.570 0.001 0.000 0.326 43 c C -0.828 173.377 174.090 0.192 0.000 1.272 43 c CA -0.102 56.277 56.329 0.083 0.000 1.650 43 c CB -0.131 42.441 42.510 0.104 0.000 2.257 43 c HN 0.952 nan 8.230 nan 0.000 0.505 44 H N 0.179 119.297 119.070 0.080 0.000 3.085 44 H HA 0.689 5.245 4.556 0.001 0.000 0.356 44 H C -0.363 175.059 175.328 0.156 0.000 1.178 44 H CA 1.014 57.121 56.048 0.100 0.000 1.214 44 H CB 1.585 31.340 29.762 -0.012 0.000 1.881 44 H HN 1.166 nan 8.280 nan 0.000 0.538 45 G N 2.496 110.944 108.800 -0.587 0.000 2.347 45 G HA2 0.112 4.072 3.960 0.001 0.000 0.321 45 G HA3 0.112 4.072 3.960 0.001 0.000 0.321 45 G C -1.496 173.269 174.900 -0.225 0.000 1.412 45 G CA -0.740 44.144 45.100 -0.361 0.000 0.990 45 G HN 0.735 nan 8.290 nan 0.000 0.637 46 E N -0.807 119.318 120.200 -0.125 0.000 2.313 46 E HA 0.421 4.771 4.350 0.001 0.000 0.276 46 E C -0.211 176.368 176.600 -0.035 0.000 1.031 46 E CA -0.544 55.817 56.400 -0.064 0.000 0.857 46 E CB 0.648 30.332 29.700 -0.027 0.000 1.040 46 E HN 0.512 nan 8.360 nan 0.000 0.408 47 c N 7.705 126.293 118.600 -0.020 0.000 2.227 47 c HA 0.386 4.957 4.570 0.001 0.000 0.333 47 c C -1.866 172.237 174.090 0.023 0.000 1.145 47 c CA -1.290 55.035 56.329 -0.007 0.000 1.643 47 c CB -0.814 41.696 42.510 0.001 0.000 2.185 47 c HN 0.601 nan 8.230 nan 0.000 0.497 48 P HA 0.559 nan 4.420 nan 0.000 0.287 48 P C -1.097 176.288 177.300 0.141 0.000 1.296 48 P CA -0.535 62.603 63.100 0.064 0.000 0.811 48 P CB 1.160 32.876 31.700 0.027 0.000 1.211 49 F N 0.306 120.247 119.950 -0.015 0.000 2.557 49 F HA 0.485 5.012 4.527 0.001 0.000 0.316 49 F C -2.361 173.435 175.800 -0.008 0.000 1.141 49 F CA -2.385 55.607 58.000 -0.014 0.000 0.922 49 F CB 0.577 39.569 39.000 -0.014 0.000 1.194 49 F HN 0.158 nan 8.300 nan 0.000 0.443 50 P HA 0.209 nan 4.420 nan 0.000 0.268 50 P C -0.625 176.476 177.300 -0.332 0.000 1.208 50 P CA -0.201 62.325 63.100 -0.957 0.000 0.777 50 P CB 0.544 31.913 31.700 -0.552 0.000 0.875 51 L N 0.602 121.724 121.223 -0.168 0.000 2.499 51 L HA 0.221 4.561 4.340 0.001 0.000 0.281 51 L C 0.764 177.588 176.870 -0.076 0.000 1.234 51 L CA -0.175 54.644 54.840 -0.034 0.000 0.839 51 L CB -0.131 41.935 42.059 0.013 0.000 1.104 51 L HN 0.430 nan 8.230 nan 0.000 0.500 52 A N 1.184 123.956 122.820 -0.081 0.000 2.271 52 A HA 0.224 4.545 4.320 0.001 0.000 0.317 52 A C 0.521 178.037 177.584 -0.114 0.000 1.245 52 A CA -0.557 51.425 52.037 -0.092 0.000 0.857 52 A CB 0.825 19.743 19.000 -0.137 0.000 1.175 52 A HN 0.876 nan 8.150 nan 0.000 0.512 53 D N 1.443 121.826 120.400 -0.028 0.000 2.228 53 D HA -0.256 4.385 4.640 0.001 0.000 0.203 53 D C 1.460 177.758 176.300 -0.002 0.000 0.988 53 D CA 2.439 56.434 54.000 -0.008 0.000 0.864 53 D CB -0.041 40.773 40.800 0.023 0.000 0.928 53 D HN 0.903 nan 8.370 nan 0.000 0.469 54 H N -1.543 117.519 119.070 -0.012 0.000 2.548 54 H HA 0.226 4.783 4.556 0.001 0.000 0.268 54 H C 0.497 175.820 175.328 -0.009 0.000 0.975 54 H CA -0.025 56.016 56.048 -0.012 0.000 1.195 54 H CB -0.255 29.497 29.762 -0.016 0.000 1.397 54 H HN 0.101 nan 8.280 nan 0.000 0.572 55 L N 1.642 122.593 121.223 -0.453 0.000 2.399 55 L HA 0.137 4.477 4.340 0.001 0.000 0.266 55 L C 0.415 177.214 176.870 -0.118 0.000 1.114 55 L CA -0.548 54.113 54.840 -0.300 0.000 0.804 55 L CB 1.129 42.985 42.059 -0.337 0.000 1.146 55 L HN 0.474 nan 8.230 nan 0.000 0.451 56 N N 1.044 119.708 118.700 -0.061 0.000 2.426 56 N HA 0.202 4.942 4.740 0.001 0.000 0.257 56 N C -1.265 174.235 175.510 -0.017 0.000 1.002 56 N CA -0.262 52.773 53.050 -0.025 0.000 0.942 56 N CB 0.921 39.405 38.487 -0.005 0.000 1.112 56 N HN 0.487 nan 8.380 nan 0.000 0.499 57 S N 1.873 117.567 115.700 -0.009 0.000 2.500 57 S HA 0.190 4.660 4.470 0.001 0.000 0.301 57 S C -0.116 174.497 174.600 0.021 0.000 1.092 57 S CA -0.561 57.643 58.200 0.007 0.000 1.030 57 S CB 1.855 65.058 63.200 0.005 0.000 1.031 57 S HN 0.587 nan 8.310 nan 0.000 0.483 58 T N 2.810 117.385 114.554 0.035 0.000 2.903 58 T HA 0.047 4.397 4.350 0.001 0.000 0.314 58 T C 1.572 176.307 174.700 0.058 0.000 1.078 58 T CA -0.158 61.970 62.100 0.047 0.000 1.114 58 T CB 0.099 69.001 68.868 0.057 0.000 0.987 58 T HN 0.535 nan 8.240 nan 0.000 0.548 59 N N 2.117 120.851 118.700 0.057 0.000 2.021 59 N HA -0.184 4.557 4.740 0.001 0.000 0.198 59 N C 1.698 177.250 175.510 0.070 0.000 1.041 59 N CA 1.580 54.661 53.050 0.053 0.000 0.862 59 N CB -0.754 37.762 38.487 0.049 0.000 1.048 59 N HN 0.693 nan 8.380 nan 0.000 0.427 60 H N 0.807 119.879 119.070 0.004 0.000 2.390 60 H HA -0.086 4.471 4.556 0.001 0.000 0.298 60 H C 1.706 177.034 175.328 0.001 0.000 1.106 60 H CA 1.763 57.813 56.048 0.002 0.000 1.297 60 H CB -0.042 29.722 29.762 0.003 0.000 1.375 60 H HN 0.242 nan 8.280 nan 0.000 0.509 61 A N 0.851 123.765 122.820 0.156 0.000 1.902 61 A HA -0.117 4.204 4.320 0.001 0.000 0.217 61 A C 2.789 180.381 177.584 0.013 0.000 1.181 61 A CA 1.437 53.531 52.037 0.094 0.000 0.623 61 A CB -0.763 18.283 19.000 0.077 0.000 0.818 61 A HN 0.415 nan 8.150 nan 0.000 0.443 62 I N -0.495 120.080 120.570 0.008 0.000 2.163 62 I HA -0.233 3.937 4.170 0.001 0.000 0.243 62 I C 2.381 178.471 176.117 -0.045 0.000 1.085 62 I CA 1.238 62.538 61.300 -0.000 0.000 1.347 62 I CB -0.342 37.665 38.000 0.012 0.000 1.044 62 I HN 0.158 nan 8.210 nan 0.000 0.408 63 V N 0.261 120.118 119.914 -0.095 0.000 2.287 63 V HA -0.363 3.757 4.120 0.001 0.000 0.248 63 V C 2.457 178.441 176.094 -0.184 0.000 1.053 63 V CA 2.267 64.477 62.300 -0.150 0.000 1.027 63 V CB -0.741 30.954 31.823 -0.214 0.000 0.646 63 V HN 0.530 nan 8.190 nan 0.000 0.447 64 Q N -0.746 118.917 119.800 -0.228 0.000 2.224 64 Q HA -0.183 4.157 4.340 0.001 0.000 0.203 64 Q C 2.170 178.104 176.000 -0.109 0.000 0.970 64 Q CA 1.840 57.541 55.803 -0.170 0.000 0.865 64 Q CB -0.066 28.606 28.738 -0.109 0.000 0.922 64 Q HN 0.681 nan 8.270 nan 0.000 0.445 65 T N 0.794 115.297 114.554 -0.084 0.000 2.737 65 T HA -0.092 4.259 4.350 0.001 0.000 0.265 65 T C 1.718 176.286 174.700 -0.219 0.000 1.038 65 T CA 1.057 63.110 62.100 -0.078 0.000 1.144 65 T CB -0.142 68.738 68.868 0.020 0.000 0.866 65 T HN 0.220 nan 8.240 nan 0.000 0.434 66 L N 0.784 121.876 121.223 -0.217 0.000 2.042 66 L HA -0.121 4.219 4.340 0.001 0.000 0.210 66 L C 2.638 179.330 176.870 -0.297 0.000 1.076 66 L CA 1.002 55.642 54.840 -0.334 0.000 0.749 66 L CB -0.743 41.213 42.059 -0.171 0.000 0.893 66 L HN 0.130 nan 8.230 nan 0.000 0.432 67 V N 0.099 119.896 119.914 -0.195 0.000 2.255 67 V HA -0.332 3.788 4.120 0.001 0.000 0.247 67 V C 2.262 178.264 176.094 -0.154 0.000 1.051 67 V CA 2.239 64.449 62.300 -0.151 0.000 1.018 67 V CB -0.837 30.917 31.823 -0.115 0.000 0.641 67 V HN 0.585 nan 8.190 nan 0.000 0.445 68 N N 1.013 119.622 118.700 -0.152 0.000 2.192 68 N HA -0.215 4.526 4.740 0.001 0.000 0.188 68 N C 1.796 177.210 175.510 -0.161 0.000 1.013 68 N CA 1.748 54.724 53.050 -0.124 0.000 0.863 68 N CB -0.281 38.150 38.487 -0.094 0.000 0.990 68 N HN 0.571 nan 8.380 nan 0.000 0.430 69 S N -1.744 113.780 115.700 -0.293 0.000 2.507 69 S HA -0.006 4.464 4.470 0.001 0.000 0.235 69 S C 1.484 175.961 174.600 -0.206 0.000 0.988 69 S CA 0.848 58.833 58.200 -0.360 0.000 0.944 69 S CB 0.132 62.788 63.200 -0.906 0.000 0.762 69 S HN 0.162 nan 8.310 nan 0.000 0.526 70 V N 0.713 120.529 119.914 -0.163 0.000 3.480 70 V HA 0.357 4.477 4.120 0.001 0.000 0.263 70 V C -0.128 175.924 176.094 -0.069 0.000 1.442 70 V CA 0.303 62.542 62.300 -0.101 0.000 1.053 70 V CB 0.564 32.327 31.823 -0.100 0.000 0.846 70 V HN 0.545 nan 8.190 nan 0.000 0.440 71 N N 0.062 118.718 118.700 -0.072 0.000 2.648 71 N HA 0.104 4.845 4.740 0.001 0.000 0.261 71 N C 0.774 176.258 175.510 -0.043 0.000 1.138 71 N CA 0.562 53.583 53.050 -0.049 0.000 0.804 71 N CB 1.601 40.060 38.487 -0.046 0.000 1.237 71 N HN 0.124 nan 8.380 nan 0.000 0.532 72 S N 1.993 117.673 115.700 -0.033 0.000 2.603 72 S HA 0.034 4.504 4.470 0.001 0.000 0.229 72 S C 1.062 175.652 174.600 -0.016 0.000 0.972 72 S CA 0.361 58.546 58.200 -0.026 0.000 0.935 72 S CB -0.092 63.099 63.200 -0.016 0.000 0.769 72 S HN 0.474 nan 8.310 nan 0.000 0.536 73 K N 0.505 120.896 120.400 -0.016 0.000 2.365 73 K HA 0.200 4.520 4.320 0.001 0.000 0.197 73 K C -0.029 176.567 176.600 -0.008 0.000 1.042 73 K CA 0.164 56.446 56.287 -0.009 0.000 0.987 73 K CB 0.023 32.519 32.500 -0.007 0.000 0.779 73 K HN 0.412 nan 8.250 nan 0.000 0.484 74 I N 4.581 125.142 120.570 -0.016 0.000 2.352 74 I HA 0.124 4.295 4.170 0.001 0.000 0.290 74 I C -2.054 174.056 176.117 -0.012 0.000 1.036 74 I CA -3.219 58.074 61.300 -0.013 0.000 1.336 74 I CB 0.175 38.161 38.000 -0.024 0.000 1.407 74 I HN -0.123 nan 8.210 nan 0.000 0.497 75 P HA 0.091 nan 4.420 nan 0.000 0.271 75 P C -0.308 176.994 177.300 0.002 0.000 1.233 75 P CA -0.397 62.706 63.100 0.006 0.000 0.789 75 P CB 0.820 32.531 31.700 0.018 0.000 0.951 76 K N 0.346 120.749 120.400 0.005 0.000 2.180 76 K HA 0.412 4.733 4.320 0.001 0.000 0.251 76 K C 0.691 177.303 176.600 0.021 0.000 1.014 76 K CA -0.502 55.790 56.287 0.007 0.000 0.913 76 K CB 0.091 32.598 32.500 0.012 0.000 1.008 76 K HN 0.508 nan 8.250 nan 0.000 0.490 77 A N 0.653 123.488 122.820 0.026 0.000 2.475 77 A HA 0.032 4.352 4.320 0.001 0.000 0.239 77 A C -0.108 177.494 177.584 0.030 0.000 1.087 77 A CA -0.262 51.798 52.037 0.040 0.000 0.779 77 A CB 0.196 19.221 19.000 0.041 0.000 1.036 77 A HN 0.769 nan 8.150 nan 0.000 0.506 78 C N 0.809 120.130 119.300 0.035 0.000 2.417 78 C HA 0.562 5.022 4.460 0.001 0.000 0.324 78 C C 0.336 175.344 174.990 0.030 0.000 1.240 78 C CA -0.697 58.340 59.018 0.032 0.000 1.632 78 C CB 0.061 27.826 27.740 0.041 0.000 2.241 78 C HN 0.986 nan 8.230 nan 0.000 0.499 79 c N 7.661 126.275 118.600 0.024 0.000 2.373 79 c HA 0.731 5.302 4.570 0.001 0.000 0.354 79 c C 0.175 174.300 174.090 0.058 0.000 1.249 79 c CA 0.126 56.470 56.329 0.026 0.000 1.784 79 c CB -1.721 40.789 42.510 -0.000 0.000 2.408 79 c HN 0.912 nan 8.230 nan 0.000 0.542 80 V N 3.840 123.788 119.914 0.057 0.000 3.160 80 V HA 0.794 4.914 4.120 0.001 0.000 0.310 80 V C -2.985 173.149 176.094 0.067 0.000 1.181 80 V CA -2.448 59.896 62.300 0.073 0.000 1.047 80 V CB 1.653 33.515 31.823 0.066 0.000 1.068 80 V HN 0.592 nan 8.190 nan 0.000 0.441 81 P HA 0.305 nan 4.420 nan 0.000 0.276 81 P C 0.509 177.845 177.300 0.060 0.000 1.243 81 P CA 0.344 63.488 63.100 0.074 0.000 0.768 81 P CB 0.879 32.634 31.700 0.092 0.000 0.856 82 T N -1.005 113.579 114.554 0.049 0.000 2.985 82 T HA 0.244 4.594 4.350 0.001 0.000 0.254 82 T C 0.178 174.903 174.700 0.042 0.000 1.021 82 T CA 0.075 62.200 62.100 0.041 0.000 0.957 82 T CB -0.046 68.841 68.868 0.032 0.000 1.047 82 T HN 0.233 nan 8.240 nan 0.000 0.511 83 E N 0.637 120.865 120.200 0.047 0.000 2.241 83 E HA 0.721 5.071 4.350 0.001 0.000 0.263 83 E C -1.474 175.163 176.600 0.061 0.000 0.882 83 E CA -0.434 55.995 56.400 0.048 0.000 0.769 83 E CB 2.419 32.144 29.700 0.041 0.000 1.185 83 E HN 0.264 nan 8.360 nan 0.000 0.415 84 L N 1.380 122.644 121.223 0.068 0.000 2.333 84 L HA 0.735 5.075 4.340 0.001 0.000 0.263 84 L C -0.351 176.569 176.870 0.083 0.000 1.014 84 L CA -0.814 54.078 54.840 0.086 0.000 0.820 84 L CB 2.113 44.230 42.059 0.096 0.000 1.352 84 L HN 0.598 nan 8.230 nan 0.000 0.421 85 S N 0.237 115.996 115.700 0.099 0.000 2.634 85 S HA 0.925 5.396 4.470 0.001 0.000 0.296 85 S C -0.612 174.052 174.600 0.106 0.000 1.104 85 S CA -0.651 57.603 58.200 0.091 0.000 0.920 85 S CB 1.950 65.202 63.200 0.086 0.000 1.111 85 S HN 0.762 nan 8.310 nan 0.000 0.493 86 A N 0.881 123.755 122.820 0.089 0.000 2.264 86 A HA 0.887 5.207 4.320 0.001 0.000 0.304 86 A C 0.086 177.721 177.584 0.085 0.000 1.100 86 A CA -0.938 51.154 52.037 0.092 0.000 0.839 86 A CB 0.002 19.046 19.000 0.073 0.000 1.121 86 A HN 1.442 nan 8.150 nan 0.000 0.496 87 I N -2.888 117.731 120.570 0.082 0.000 3.264 87 I HA 0.707 4.878 4.170 0.001 0.000 0.315 87 I C -0.484 175.695 176.117 0.102 0.000 1.154 87 I CA -0.704 60.630 61.300 0.057 0.000 0.962 87 I CB 2.079 40.058 38.000 -0.035 0.000 1.265 87 I HN 0.346 nan 8.210 nan 0.000 0.463 88 S N 3.120 118.868 115.700 0.080 0.000 2.462 88 S HA 0.734 5.204 4.470 0.001 0.000 0.294 88 S C -0.442 174.209 174.600 0.084 0.000 1.144 88 S CA -0.700 57.562 58.200 0.104 0.000 1.088 88 S CB 0.976 64.217 63.200 0.067 0.000 1.009 88 S HN 0.472 nan 8.310 nan 0.000 0.484 89 M N 2.868 122.552 119.600 0.139 0.000 2.572 89 M HA 0.478 4.958 4.480 0.001 0.000 0.299 89 M C -1.546 174.797 176.300 0.072 0.000 1.205 89 M CA -0.917 54.402 55.300 0.030 0.000 0.876 89 M CB 1.876 34.357 32.600 -0.198 0.000 1.728 89 M HN 0.357 nan 8.290 nan 0.000 0.458 90 L N 4.039 125.265 121.223 0.005 0.000 2.277 90 L HA 0.550 4.890 4.340 0.001 0.000 0.284 90 L C -0.393 176.470 176.870 -0.013 0.000 1.028 90 L CA -0.103 54.748 54.840 0.018 0.000 0.835 90 L CB 0.874 42.940 42.059 0.012 0.000 1.215 90 L HN 0.831 nan 8.230 nan 0.000 0.425 91 M N 4.026 123.654 119.600 0.047 0.000 2.623 91 M HA 0.695 5.176 4.480 0.001 0.000 0.251 91 M C -1.371 174.991 176.300 0.104 0.000 1.009 91 M CA -0.582 54.768 55.300 0.082 0.000 1.155 91 M CB 1.169 33.932 32.600 0.272 0.000 1.428 91 M HN 0.365 nan 8.290 nan 0.000 0.640 92 L N 1.795 123.120 121.223 0.171 0.000 2.661 92 L HA 0.394 4.734 4.340 0.001 0.000 0.263 92 L C -1.620 175.313 176.870 0.105 0.000 0.956 92 L CA -0.478 54.432 54.840 0.118 0.000 0.918 92 L CB 1.369 43.497 42.059 0.115 0.000 1.280 92 L HN 0.985 nan 8.230 nan 0.000 0.416 93 D N 2.907 123.339 120.400 0.053 0.000 2.447 93 D HA 0.048 4.688 4.640 0.001 0.000 0.265 93 D C 0.867 177.166 176.300 -0.002 0.000 1.250 93 D CA -0.197 53.810 54.000 0.013 0.000 1.046 93 D CB 0.593 41.393 40.800 -0.001 0.000 1.095 93 D HN 0.551 nan 8.370 nan 0.000 0.555 94 E N -0.372 119.812 120.200 -0.026 0.000 2.455 94 E HA -0.206 4.144 4.350 0.001 0.000 0.202 94 E C -0.017 176.576 176.600 -0.013 0.000 1.045 94 E CA 0.865 57.248 56.400 -0.028 0.000 0.872 94 E CB -0.800 28.875 29.700 -0.041 0.000 0.792 94 E HN 0.478 nan 8.360 nan 0.000 0.542 95 N N 0.363 119.060 118.700 -0.005 0.000 2.200 95 N HA 0.081 4.821 4.740 0.001 0.000 0.224 95 N C -0.434 175.081 175.510 0.008 0.000 1.179 95 N CA 0.116 53.166 53.050 -0.000 0.000 0.877 95 N CB 0.860 39.345 38.487 -0.003 0.000 1.072 95 N HN -0.062 nan 8.380 nan 0.000 0.519 96 E N -0.910 119.299 120.200 0.016 0.000 3.927 96 E HA -0.203 4.147 4.350 0.001 0.000 0.330 96 E C -0.609 176.004 176.600 0.022 0.000 0.751 96 E CA 0.687 57.101 56.400 0.024 0.000 1.254 96 E CB -1.180 28.532 29.700 0.020 0.000 1.643 96 E HN 0.267 nan 8.360 nan 0.000 0.430 97 K N -0.503 119.908 120.400 0.018 0.000 2.355 97 K HA 0.342 4.662 4.320 0.001 0.000 0.270 97 K C -0.461 176.154 176.600 0.024 0.000 1.003 97 K CA 0.013 56.310 56.287 0.016 0.000 0.957 97 K CB 0.963 33.468 32.500 0.009 0.000 0.939 97 K HN -0.054 nan 8.250 nan 0.000 0.482 98 V N 4.298 124.225 119.914 0.022 0.000 2.318 98 V HA 0.244 4.364 4.120 0.001 0.000 0.271 98 V C -0.683 175.426 176.094 0.025 0.000 1.030 98 V CA -0.737 61.579 62.300 0.027 0.000 0.844 98 V CB 1.074 32.910 31.823 0.022 0.000 1.015 98 V HN 0.411 nan 8.190 nan 0.000 0.460 99 V N 6.201 126.135 119.914 0.034 0.000 2.513 99 V HA 0.521 4.641 4.120 0.001 0.000 0.299 99 V C -0.337 175.781 176.094 0.041 0.000 1.035 99 V CA -0.815 61.503 62.300 0.029 0.000 0.889 99 V CB 1.983 33.821 31.823 0.025 0.000 0.988 99 V HN 0.688 nan 8.190 nan 0.000 0.440 100 L N 4.822 126.062 121.223 0.028 0.000 2.287 100 L HA 0.642 4.983 4.340 0.001 0.000 0.287 100 L C -0.316 176.565 176.870 0.018 0.000 1.022 100 L CA 0.335 55.197 54.840 0.037 0.000 0.814 100 L CB 0.774 42.850 42.059 0.028 0.000 1.217 100 L HN 0.632 nan 8.230 nan 0.000 0.420 101 K N 3.514 123.937 120.400 0.039 0.000 2.385 101 K HA 0.506 4.826 4.320 0.001 0.000 0.248 101 K C -1.081 175.480 176.600 -0.064 0.000 0.955 101 K CA -0.764 55.474 56.287 -0.082 0.000 0.816 101 K CB 1.813 34.168 32.500 -0.241 0.000 1.250 101 K HN 0.635 nan 8.250 nan 0.000 0.434 102 N N 1.005 119.605 118.700 -0.166 0.000 2.421 102 N HA 0.289 5.029 4.740 0.001 0.000 0.285 102 N C -1.542 173.814 175.510 -0.256 0.000 1.027 102 N CA -0.539 52.462 53.050 -0.082 0.000 0.918 102 N CB 0.839 39.299 38.487 -0.045 0.000 1.152 102 N HN 0.299 nan 8.380 nan 0.000 0.485 103 Y N 1.216 121.507 120.300 -0.014 0.000 2.328 103 Y HA 0.239 4.790 4.550 0.001 0.000 0.333 103 Y C 0.294 176.200 175.900 0.009 0.000 0.958 103 Y CA -0.924 57.173 58.100 -0.006 0.000 1.167 103 Y CB 0.913 39.361 38.460 -0.020 0.000 1.151 103 Y HN 0.309 nan 8.280 nan 0.000 0.470 104 Q N 1.594 121.461 119.800 0.112 0.000 2.471 104 Q HA 0.066 4.406 4.340 0.001 0.000 0.223 104 Q C 0.104 176.178 176.000 0.124 0.000 1.045 104 Q CA 0.103 55.962 55.803 0.093 0.000 0.956 104 Q CB 0.348 29.119 28.738 0.056 0.000 1.249 104 Q HN 0.715 nan 8.270 nan 0.000 0.549 105 D N 0.107 120.572 120.400 0.109 0.000 2.708 105 D HA -0.196 4.445 4.640 0.001 0.000 0.236 105 D C 0.437 176.832 176.300 0.157 0.000 1.146 105 D CA 0.627 54.699 54.000 0.120 0.000 0.662 105 D CB -0.342 40.523 40.800 0.108 0.000 1.059 105 D HN 0.436 nan 8.370 nan 0.000 0.428 106 M N -1.118 118.587 119.600 0.174 0.000 2.538 106 M HA 0.088 4.568 4.480 0.001 0.000 0.259 106 M C 0.632 177.143 176.300 0.352 0.000 1.217 106 M CA 0.469 55.910 55.300 0.234 0.000 1.131 106 M CB 0.940 33.614 32.600 0.123 0.000 1.382 106 M HN -0.165 nan 8.290 nan 0.000 0.520 107 V N 1.511 121.591 119.914 0.277 0.000 2.448 107 V HA 0.288 4.408 4.120 0.001 0.000 0.295 107 V C -0.052 176.146 176.094 0.173 0.000 1.025 107 V CA -0.824 61.640 62.300 0.274 0.000 0.859 107 V CB 2.478 34.462 31.823 0.268 0.000 0.988 107 V HN -0.107 nan 8.190 nan 0.000 0.431 108 V N 5.606 125.608 119.914 0.147 0.000 2.397 108 V HA 0.144 4.264 4.120 0.001 0.000 0.262 108 V C 1.235 177.379 176.094 0.084 0.000 1.047 108 V CA 0.077 62.443 62.300 0.110 0.000 1.003 108 V CB 0.668 32.554 31.823 0.106 0.000 1.037 108 V HN 0.921 nan 8.190 nan 0.000 0.480 109 E N 3.555 123.799 120.200 0.073 0.000 2.122 109 E HA 0.144 4.494 4.350 0.001 0.000 0.190 109 E C 0.981 177.603 176.600 0.037 0.000 0.977 109 E CA 0.855 57.287 56.400 0.053 0.000 0.820 109 E CB 0.488 30.218 29.700 0.051 0.000 0.770 109 E HN 0.770 nan 8.360 nan 0.000 0.462 110 G N -0.542 108.281 108.800 0.039 0.000 2.720 110 G HA2 0.446 4.406 3.960 0.001 0.000 0.295 110 G HA3 0.446 4.406 3.960 0.001 0.000 0.295 110 G C -1.006 173.912 174.900 0.030 0.000 1.437 110 G CA -0.576 44.540 45.100 0.026 0.000 0.886 110 G HN 0.089 nan 8.290 nan 0.000 0.509 111 c N -0.573 118.039 118.600 0.020 0.000 2.595 111 c HA 1.094 5.664 4.570 0.001 0.000 0.338 111 c C 0.826 174.927 174.090 0.017 0.000 1.219 111 c CA 0.248 56.591 56.329 0.024 0.000 1.811 111 c CB 1.394 43.913 42.510 0.015 0.000 2.313 111 c HN 1.296 nan 8.230 nan 0.000 0.499 112 G N -0.628 108.183 108.800 0.019 0.000 2.608 112 G HA2 0.554 4.514 3.960 0.001 0.000 0.291 112 G HA3 0.554 4.514 3.960 0.001 0.000 0.291 112 G C -1.724 173.182 174.900 0.010 0.000 1.425 112 G CA -0.311 44.794 45.100 0.008 0.000 0.787 112 G HN 0.811 nan 8.290 nan 0.000 0.484 113 c N 1.050 119.651 118.600 0.002 0.000 2.347 113 c HA 0.850 5.420 4.570 0.001 0.000 0.353 113 c C 0.384 174.491 174.090 0.028 0.000 1.273 113 c CA -0.778 55.558 56.329 0.012 0.000 1.861 113 c CB -0.067 42.444 42.510 0.001 0.000 2.420 113 c HN 0.600 nan 8.230 nan 0.000 0.542 114 R N 0.000 120.522 120.500 0.037 0.000 2.786 114 R HA 0.000 4.340 4.340 0.001 0.000 0.208 114 R CA 0.000 56.127 56.100 0.046 0.000 0.921 114 R CB 0.000 30.319 30.300 0.032 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535