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 2qj9_1_B DATA FIRST_RESID 12 DATA SEQUENCE SScKRHPLYV DFSDVGWNDW IVAPPGYHAF YcHGEcPFPL ADHLNSTNHA DATA SEQUENCE IVQTLVNSVN SKIPKACcVP TELSAISMLY LDENEKVVLK NYQDMVVEGc DATA SEQUENCE GcR 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.634 174.600 0.056 0.000 1.055 12 S CA 0.000 58.240 58.200 0.067 0.000 1.107 12 S CB 0.000 63.254 63.200 0.090 0.000 0.593 13 S N 0.718 116.451 115.700 0.056 0.000 2.654 13 S HA 0.435 4.906 4.470 0.001 0.000 0.283 13 S C 0.104 174.734 174.600 0.049 0.000 1.180 13 S CA -0.460 57.765 58.200 0.042 0.000 1.021 13 S CB 1.260 64.493 63.200 0.055 0.000 1.018 13 S HN 0.890 nan 8.310 nan 0.000 0.532 14 c N 3.408 122.023 118.600 0.025 0.000 2.211 14 c HA 0.164 4.734 4.570 0.001 0.000 0.393 14 c C 0.235 174.347 174.090 0.036 0.000 1.531 14 c CA 0.548 56.896 56.329 0.031 0.000 1.465 14 c CB -2.155 40.362 42.510 0.011 0.000 2.534 14 c HN 0.913 nan 8.230 nan 0.000 0.592 15 K N 4.520 124.922 120.400 0.003 0.000 2.615 15 K HA 0.451 4.772 4.320 0.001 0.000 0.291 15 K C -1.184 175.258 176.600 -0.263 0.000 1.017 15 K CA -0.996 55.216 56.287 -0.125 0.000 0.882 15 K CB 0.726 33.108 32.500 -0.196 0.000 1.522 15 K HN 0.663 nan 8.250 nan 0.000 0.412 16 R N 1.013 121.341 120.500 -0.287 0.000 2.441 16 R HA 0.278 4.618 4.340 0.001 0.000 0.284 16 R C -1.036 174.977 176.300 -0.478 0.000 1.070 16 R CA -0.139 55.810 56.100 -0.252 0.000 1.047 16 R CB 0.477 30.683 30.300 -0.157 0.000 1.016 16 R HN 0.718 nan 8.270 nan 0.000 0.477 17 H N 2.624 121.587 119.070 -0.178 0.000 2.797 17 H HA 0.374 4.930 4.556 0.001 0.000 0.372 17 H C -2.254 173.141 175.328 0.111 0.000 1.168 17 H CA -2.036 53.911 56.048 -0.168 0.000 1.163 17 H CB 1.623 31.037 29.762 -0.580 0.000 1.778 17 H HN 0.511 nan 8.280 nan 0.000 0.551 18 P HA 0.116 nan 4.420 nan 0.000 0.269 18 P C -0.994 176.386 177.300 0.134 0.000 1.209 18 P CA -0.167 63.003 63.100 0.116 0.000 0.776 18 P CB 1.098 32.854 31.700 0.095 0.000 0.876 19 L N 3.841 125.023 121.223 -0.070 0.000 2.710 19 L HA 0.388 4.729 4.340 0.001 0.000 0.262 19 L C -2.084 174.617 176.870 -0.281 0.000 0.940 19 L CA -0.832 53.976 54.840 -0.054 0.000 0.944 19 L CB 1.146 43.262 42.059 0.096 0.000 1.348 19 L HN 0.251 nan 8.230 nan 0.000 0.425 20 Y N 4.933 124.974 120.300 -0.431 0.000 2.328 20 Y HA 0.736 5.287 4.550 0.001 0.000 0.337 20 Y C -0.838 174.731 175.900 -0.552 0.000 1.008 20 Y CA -0.617 57.085 58.100 -0.663 0.000 1.129 20 Y CB 1.619 39.660 38.460 -0.699 0.000 1.185 20 Y HN 0.396 nan 8.280 nan 0.000 0.476 21 V N 6.752 125.897 119.914 -1.281 0.000 2.333 21 V HA 0.159 4.280 4.120 0.001 0.000 0.274 21 V C -0.300 175.107 176.094 -1.145 0.000 1.028 21 V CA -0.847 60.887 62.300 -0.943 0.000 0.851 21 V CB 1.087 32.474 31.823 -0.727 0.000 1.000 21 V HN 0.728 nan 8.190 nan 0.000 0.456 22 D N 3.678 123.681 120.400 -0.663 0.000 2.280 22 D HA 0.224 4.864 4.640 0.001 0.000 0.243 22 D C 0.421 176.498 176.300 -0.373 0.000 1.129 22 D CA -0.353 53.371 54.000 -0.460 0.000 0.848 22 D CB 1.339 42.063 40.800 -0.127 0.000 1.107 22 D HN 0.346 nan 8.370 nan 0.000 0.471 23 F N 1.606 121.462 119.950 -0.157 0.000 2.407 23 F HA -0.132 4.395 4.527 0.000 0.000 0.299 23 F C 2.662 178.367 175.800 -0.158 0.000 1.097 23 F CA 0.388 58.294 58.000 -0.157 0.000 1.422 23 F CB -0.706 38.266 39.000 -0.046 0.000 1.067 23 F HN 0.360 nan 8.300 nan 0.000 0.539 24 S N -0.420 115.299 115.700 0.032 0.000 2.357 24 S HA -0.172 4.298 4.470 0.001 0.000 0.221 24 S C 1.673 176.233 174.600 -0.067 0.000 1.031 24 S CA 1.242 59.440 58.200 -0.003 0.000 0.982 24 S CB -0.647 62.555 63.200 0.004 0.000 0.853 24 S HN 0.221 nan 8.310 nan 0.000 0.458 25 D N 1.715 122.049 120.400 -0.110 0.000 2.239 25 D HA -0.089 4.551 4.640 0.001 0.000 0.202 25 D C 1.836 178.008 176.300 -0.214 0.000 0.993 25 D CA 1.511 55.423 54.000 -0.147 0.000 0.874 25 D CB -0.338 40.361 40.800 -0.167 0.000 0.922 25 D HN 0.605 nan 8.370 nan 0.000 0.464 26 V N -4.389 115.328 119.914 -0.328 0.000 3.578 26 V HA 0.481 4.602 4.120 0.001 0.000 0.290 26 V C 1.571 177.434 176.094 -0.385 0.000 1.376 26 V CA 0.335 62.317 62.300 -0.530 0.000 1.083 26 V CB 0.057 31.163 31.823 -1.194 0.000 0.911 26 V HN 0.156 nan 8.190 nan 0.000 0.433 27 G N -0.336 108.369 108.800 -0.160 0.000 2.155 27 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 27 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 27 G C 0.132 175.159 174.900 0.213 0.000 0.983 27 G CA 0.468 45.585 45.100 0.029 0.000 0.676 27 G HN 0.562 nan 8.290 nan 0.000 0.528 28 W N 0.480 121.811 121.300 0.052 0.000 3.292 28 W HA 0.255 4.916 4.660 0.001 0.000 0.263 28 W C 1.477 177.827 176.519 -0.281 0.000 1.318 28 W CA -0.360 56.905 57.345 -0.133 0.000 1.663 28 W CB -0.951 28.269 29.460 -0.401 0.000 1.114 28 W HN 0.343 nan 8.180 nan 0.000 0.706 29 N N 1.401 120.173 118.700 0.121 0.000 2.635 29 N HA -0.150 4.591 4.740 0.001 0.000 0.191 29 N C 0.388 175.932 175.510 0.057 0.000 1.155 29 N CA 1.557 54.652 53.050 0.076 0.000 0.927 29 N CB -0.040 38.493 38.487 0.078 0.000 0.976 29 N HN 0.154 nan 8.380 nan 0.000 0.448 30 D N -2.559 117.897 120.400 0.093 0.000 2.539 30 D HA 0.029 4.670 4.640 0.001 0.000 0.232 30 D C 1.170 177.598 176.300 0.214 0.000 1.256 30 D CA -0.322 53.757 54.000 0.131 0.000 0.810 30 D CB -0.977 39.910 40.800 0.145 0.000 1.090 30 D HN 0.471 nan 8.370 nan 0.000 0.519 31 W N 0.560 121.900 121.300 0.067 0.000 2.873 31 W HA 0.439 5.099 4.660 -0.000 0.000 0.282 31 W C -0.596 175.959 176.519 0.060 0.000 1.118 31 W CA -0.360 57.015 57.345 0.051 0.000 1.480 31 W CB 0.258 29.727 29.460 0.014 0.000 0.954 31 W HN -0.260 nan 8.180 nan 0.000 0.591 32 I N 3.106 123.405 120.570 -0.452 0.000 2.312 32 I HA 0.037 4.207 4.170 0.001 0.000 0.290 32 I C 1.595 177.620 176.117 -0.154 0.000 1.008 32 I CA -0.448 60.570 61.300 -0.471 0.000 1.226 32 I CB 1.992 39.408 38.000 -0.973 0.000 1.371 32 I HN -0.188 nan 8.210 nan 0.000 0.468 33 V N 5.150 125.044 119.914 -0.034 0.000 2.788 33 V HA 0.399 4.520 4.120 0.001 0.000 0.251 33 V C 0.709 176.823 176.094 0.032 0.000 1.068 33 V CA 1.169 63.476 62.300 0.012 0.000 1.090 33 V CB 0.202 32.041 31.823 0.027 0.000 0.710 33 V HN 0.761 nan 8.190 nan 0.000 0.467 34 A N 0.532 123.374 122.820 0.036 0.000 2.594 34 A HA 0.805 5.125 4.320 0.001 0.000 0.296 34 A C -3.197 174.444 177.584 0.095 0.000 1.061 34 A CA -1.044 51.041 52.037 0.080 0.000 0.689 34 A CB 1.175 20.217 19.000 0.069 0.000 1.280 34 A HN 0.202 nan 8.150 nan 0.000 0.406 35 P HA 0.412 nan 4.420 nan 0.000 0.282 35 P C -2.271 175.193 177.300 0.272 0.000 1.287 35 P CA -1.234 61.979 63.100 0.189 0.000 0.792 35 P CB 0.336 32.141 31.700 0.176 0.000 1.163 36 P HA 0.125 nan 4.420 nan 0.000 0.229 36 P C 0.518 177.755 177.300 -0.106 0.000 1.160 36 P CA 1.017 64.193 63.100 0.127 0.000 0.777 36 P CB -0.130 31.616 31.700 0.077 0.000 0.814 37 G N -1.495 107.095 108.800 -0.350 0.000 2.322 37 G HA2 0.479 4.439 3.960 0.001 0.000 0.295 37 G HA3 0.479 4.439 3.960 0.001 0.000 0.295 37 G C -2.286 172.263 174.900 -0.585 0.000 1.369 37 G CA -0.675 43.785 45.100 -1.066 0.000 0.821 37 G HN 0.046 nan 8.290 nan 0.000 0.536 38 Y N -1.838 117.766 120.300 -1.160 0.000 2.677 38 Y HA 0.736 5.287 4.550 0.001 0.000 0.334 38 Y C -1.166 174.362 175.900 -0.620 0.000 1.196 38 Y CA -1.611 56.176 58.100 -0.521 0.000 1.059 38 Y CB 0.568 38.929 38.460 -0.164 0.000 1.315 38 Y HN 0.655 nan 8.280 nan 0.000 0.455 39 H N 1.851 120.836 119.070 -0.141 0.000 3.015 39 H HA 0.585 5.142 4.556 0.001 0.000 0.268 39 H C 0.551 175.689 175.328 -0.315 0.000 1.113 39 H CA 0.672 56.529 56.048 -0.317 0.000 1.479 39 H CB 1.569 31.185 29.762 -0.243 0.000 1.493 39 H HN 0.873 nan 8.280 nan 0.000 0.486 40 A N 4.111 126.604 122.820 -0.545 0.000 1.943 40 A HA 0.165 4.485 4.320 0.001 0.000 0.213 40 A C 0.109 177.867 177.584 0.289 0.000 1.181 40 A CA 0.030 51.980 52.037 -0.145 0.000 0.653 40 A CB -0.228 18.562 19.000 -0.350 0.000 0.833 40 A HN 0.686 nan 8.150 nan 0.000 0.451 41 F N -3.452 116.561 119.950 0.104 0.000 2.181 41 F HA -0.102 4.426 4.527 0.001 0.000 0.318 41 F C -0.066 175.899 175.800 0.276 0.000 0.417 41 F CA 1.280 59.387 58.000 0.178 0.000 0.911 41 F CB -1.155 37.921 39.000 0.126 0.000 4.129 41 F HN 0.732 nan 8.300 nan 0.000 0.141 42 Y N -2.161 118.335 120.300 0.326 0.000 2.689 42 Y HA 0.745 5.295 4.550 0.001 0.000 0.333 42 Y C -1.270 174.812 175.900 0.304 0.000 1.208 42 Y CA -1.874 56.371 58.100 0.243 0.000 1.055 42 Y CB 1.211 39.762 38.460 0.153 0.000 1.304 42 Y HN 0.773 nan 8.280 nan 0.000 0.455 43 c N 2.184 120.960 118.600 0.292 0.000 2.411 43 c HA 0.806 5.376 4.570 0.001 0.000 0.330 43 c C -0.778 173.519 174.090 0.344 0.000 1.224 43 c CA -0.104 56.353 56.329 0.214 0.000 1.770 43 c CB 0.113 42.724 42.510 0.169 0.000 2.297 43 c HN 0.999 nan 8.230 nan 0.000 0.507 44 H N -0.192 119.004 119.070 0.211 0.000 3.060 44 H HA 0.635 5.191 4.556 0.001 0.000 0.330 44 H C -0.373 175.085 175.328 0.217 0.000 1.305 44 H CA 1.060 57.226 56.048 0.197 0.000 1.209 44 H CB 1.449 31.266 29.762 0.092 0.000 1.913 44 H HN 1.240 nan 8.280 nan 0.000 0.534 45 G N 2.170 110.687 108.800 -0.472 0.000 2.347 45 G HA2 0.075 4.035 3.960 0.001 0.000 0.477 45 G HA3 0.075 4.035 3.960 0.001 0.000 0.477 45 G C -1.356 173.450 174.900 -0.156 0.000 1.349 45 G CA -0.877 44.090 45.100 -0.222 0.000 1.000 45 G HN 0.612 nan 8.290 nan 0.000 0.605 46 E N -1.173 118.983 120.200 -0.073 0.000 2.398 46 E HA 0.330 4.680 4.350 0.001 0.000 0.263 46 E C -0.170 176.416 176.600 -0.022 0.000 1.046 46 E CA 0.245 56.621 56.400 -0.039 0.000 0.908 46 E CB 1.203 30.898 29.700 -0.008 0.000 0.963 46 E HN 0.525 nan 8.360 nan 0.000 0.431 47 c N 5.869 124.460 118.600 -0.015 0.000 2.439 47 c HA 0.325 4.896 4.570 0.001 0.000 0.298 47 c C -1.872 172.222 174.090 0.006 0.000 1.094 47 c CA -1.391 54.932 56.329 -0.011 0.000 1.609 47 c CB -0.260 42.247 42.510 -0.004 0.000 1.723 47 c HN 0.501 nan 8.230 nan 0.000 0.423 48 P HA 0.357 nan 4.420 nan 0.000 0.279 48 P C -0.819 176.509 177.300 0.046 0.000 1.276 48 P CA -0.496 62.624 63.100 0.034 0.000 0.801 48 P CB 0.875 32.584 31.700 0.015 0.000 1.127 49 F N 1.784 121.724 119.950 -0.017 0.000 2.420 49 F HA 0.485 5.013 4.527 0.001 0.000 0.342 49 F C -1.948 173.842 175.800 -0.016 0.000 1.113 49 F CA -2.065 55.923 58.000 -0.020 0.000 1.059 49 F CB 0.629 39.618 39.000 -0.018 0.000 1.128 49 F HN 0.194 nan 8.300 nan 0.000 0.475 50 P HA 0.333 nan 4.420 nan 0.000 0.280 50 P C -1.340 175.678 177.300 -0.470 0.000 1.272 50 P CA -0.607 61.743 63.100 -1.251 0.000 0.819 50 P CB 1.465 32.473 31.700 -1.154 0.000 1.122 51 L N 0.845 121.863 121.223 -0.341 0.000 2.325 51 L HA 0.380 4.721 4.340 0.001 0.000 0.284 51 L C 1.045 177.771 176.870 -0.239 0.000 1.089 51 L CA -0.669 54.038 54.840 -0.222 0.000 0.836 51 L CB 0.331 42.303 42.059 -0.145 0.000 1.184 51 L HN 0.476 nan 8.230 nan 0.000 0.444 52 A N 2.412 125.068 122.820 -0.273 0.000 2.386 52 A HA -0.014 4.307 4.320 0.001 0.000 0.246 52 A C 1.270 178.673 177.584 -0.302 0.000 1.089 52 A CA -0.188 51.680 52.037 -0.281 0.000 0.790 52 A CB 0.252 19.070 19.000 -0.304 0.000 1.042 52 A HN 0.875 nan 8.150 nan 0.000 0.497 53 D N 0.341 120.638 120.400 -0.172 0.000 2.160 53 D HA -0.285 4.355 4.640 0.001 0.000 0.189 53 D C 1.466 177.695 176.300 -0.117 0.000 1.003 53 D CA 2.465 56.405 54.000 -0.099 0.000 0.846 53 D CB -0.323 40.470 40.800 -0.013 0.000 0.949 53 D HN 0.900 nan 8.370 nan 0.000 0.446 54 H N -0.572 118.476 119.070 -0.038 0.000 2.568 54 H HA 0.069 4.625 4.556 0.000 0.000 0.281 54 H C 1.892 177.198 175.328 -0.036 0.000 1.028 54 H CA 0.391 56.417 56.048 -0.037 0.000 1.199 54 H CB -0.584 29.153 29.762 -0.040 0.000 1.352 54 H HN 0.215 nan 8.280 nan 0.000 0.605 55 L N 0.276 121.299 121.223 -0.333 0.000 2.591 55 L HA 0.080 4.421 4.340 0.001 0.000 0.228 55 L C -0.141 176.678 176.870 -0.084 0.000 1.133 55 L CA 0.095 54.828 54.840 -0.179 0.000 0.880 55 L CB -0.666 41.254 42.059 -0.232 0.000 1.033 55 L HN 0.391 nan 8.230 nan 0.000 0.450 56 N N -0.059 118.600 118.700 -0.069 0.000 2.688 56 N HA -0.175 4.566 4.740 0.001 0.000 0.258 56 N C -0.271 175.224 175.510 -0.025 0.000 1.016 56 N CA 0.269 53.300 53.050 -0.032 0.000 0.747 56 N CB -1.231 37.249 38.487 -0.010 0.000 0.895 56 N HN 0.182 nan 8.380 nan 0.000 0.543 57 S N -0.280 115.399 115.700 -0.035 0.000 2.632 57 S HA 0.544 5.014 4.470 0.001 0.000 0.271 57 S C 1.023 175.625 174.600 0.004 0.000 1.260 57 S CA -0.608 57.583 58.200 -0.015 0.000 1.010 57 S CB 1.173 64.357 63.200 -0.026 0.000 0.965 57 S HN 0.408 nan 8.310 nan 0.000 0.534 58 T N 0.326 114.896 114.554 0.027 0.000 2.874 58 T HA 0.300 4.651 4.350 0.001 0.000 0.281 58 T C 1.081 175.808 174.700 0.046 0.000 0.994 58 T CA -0.832 61.293 62.100 0.042 0.000 1.015 58 T CB 0.329 69.236 68.868 0.064 0.000 1.028 58 T HN 0.395 nan 8.240 nan 0.000 0.523 59 N N 0.325 119.054 118.700 0.048 0.000 2.094 59 N HA -0.195 4.545 4.740 0.001 0.000 0.191 59 N C 1.689 177.229 175.510 0.050 0.000 1.023 59 N CA 1.314 54.389 53.050 0.041 0.000 0.857 59 N CB -0.759 37.753 38.487 0.041 0.000 1.013 59 N HN 0.750 nan 8.380 nan 0.000 0.426 60 H N 0.556 119.632 119.070 0.011 0.000 2.352 60 H HA -0.028 4.529 4.556 0.001 0.000 0.299 60 H C 1.611 176.949 175.328 0.017 0.000 1.097 60 H CA 1.706 57.762 56.048 0.013 0.000 1.311 60 H CB 0.186 29.955 29.762 0.012 0.000 1.377 60 H HN 0.217 nan 8.280 nan 0.000 0.504 61 A N 0.714 123.588 122.820 0.091 0.000 1.930 61 A HA -0.003 4.317 4.320 0.001 0.000 0.215 61 A C 2.725 180.311 177.584 0.002 0.000 1.176 61 A CA 0.719 52.791 52.037 0.059 0.000 0.632 61 A CB -0.548 18.497 19.000 0.074 0.000 0.819 61 A HN 0.394 nan 8.150 nan 0.000 0.445 62 I N -0.451 120.121 120.570 0.003 0.000 2.208 62 I HA -0.229 3.941 4.170 0.001 0.000 0.245 62 I C 2.347 178.468 176.117 0.008 0.000 1.097 62 I CA 1.151 62.460 61.300 0.015 0.000 1.363 62 I CB -0.152 37.856 38.000 0.013 0.000 1.051 62 I HN 0.160 nan 8.210 nan 0.000 0.413 63 V N 0.219 120.098 119.914 -0.059 0.000 2.358 63 V HA -0.321 3.799 4.120 0.001 0.000 0.246 63 V C 2.413 178.432 176.094 -0.126 0.000 1.047 63 V CA 2.067 64.308 62.300 -0.098 0.000 1.035 63 V CB -0.649 31.082 31.823 -0.152 0.000 0.658 63 V HN 0.519 nan 8.190 nan 0.000 0.452 64 Q N -0.431 119.250 119.800 -0.198 0.000 2.170 64 Q HA -0.206 4.134 4.340 0.001 0.000 0.203 64 Q C 2.182 178.159 176.000 -0.039 0.000 0.976 64 Q CA 2.100 57.819 55.803 -0.140 0.000 0.858 64 Q CB -0.147 28.512 28.738 -0.132 0.000 0.907 64 Q HN 0.658 nan 8.270 nan 0.000 0.433 65 T N 1.204 115.758 114.554 0.001 0.000 2.708 65 T HA -0.146 4.205 4.350 0.001 0.000 0.266 65 T C 1.760 176.486 174.700 0.043 0.000 1.037 65 T CA 1.278 63.412 62.100 0.056 0.000 1.146 65 T CB -0.180 68.762 68.868 0.123 0.000 0.865 65 T HN 0.236 nan 8.240 nan 0.000 0.435 66 L N 0.584 121.820 121.223 0.023 0.000 2.027 66 L HA -0.086 4.254 4.340 0.001 0.000 0.206 66 L C 2.682 179.504 176.870 -0.081 0.000 1.074 66 L CA 0.934 55.733 54.840 -0.068 0.000 0.745 66 L CB -0.598 41.428 42.059 -0.056 0.000 0.898 66 L HN 0.129 nan 8.230 nan 0.000 0.433 67 V N 0.269 120.147 119.914 -0.059 0.000 2.332 67 V HA -0.346 3.774 4.120 0.001 0.000 0.248 67 V C 2.346 178.416 176.094 -0.040 0.000 1.055 67 V CA 2.172 64.441 62.300 -0.052 0.000 1.038 67 V CB -0.926 30.867 31.823 -0.049 0.000 0.651 67 V HN 0.626 nan 8.190 nan 0.000 0.450 68 N N 1.052 119.735 118.700 -0.028 0.000 2.137 68 N HA -0.223 4.518 4.740 0.001 0.000 0.190 68 N C 1.939 177.433 175.510 -0.025 0.000 1.017 68 N CA 2.084 55.125 53.050 -0.015 0.000 0.859 68 N CB -0.076 38.413 38.487 0.002 0.000 1.002 68 N HN 0.628 nan 8.380 nan 0.000 0.428 69 S N -0.719 114.953 115.700 -0.047 0.000 2.507 69 S HA -0.000 4.470 4.470 0.001 0.000 0.235 69 S C 1.783 176.341 174.600 -0.069 0.000 0.988 69 S CA 0.557 58.716 58.200 -0.067 0.000 0.944 69 S CB 0.225 63.345 63.200 -0.134 0.000 0.762 69 S HN 0.169 nan 8.310 nan 0.000 0.526 70 V N 1.198 121.075 119.914 -0.062 0.000 3.635 70 V HA 0.376 4.496 4.120 0.001 0.000 0.266 70 V C 0.315 176.388 176.094 -0.035 0.000 1.316 70 V CA 0.359 62.627 62.300 -0.054 0.000 1.060 70 V CB -0.052 31.733 31.823 -0.062 0.000 0.820 70 V HN 0.718 nan 8.190 nan 0.000 0.447 71 N N -0.543 118.141 118.700 -0.028 0.000 2.747 71 N HA 0.035 4.775 4.740 0.001 0.000 0.262 71 N C 0.585 176.089 175.510 -0.011 0.000 1.261 71 N CA 0.596 53.635 53.050 -0.017 0.000 0.809 71 N CB 1.416 39.894 38.487 -0.016 0.000 1.450 71 N HN 0.083 nan 8.380 nan 0.000 0.560 72 S N 2.103 117.798 115.700 -0.007 0.000 2.603 72 S HA 0.028 4.498 4.470 0.001 0.000 0.220 72 S C 1.231 175.833 174.600 0.003 0.000 0.967 72 S CA 0.139 58.338 58.200 -0.002 0.000 0.920 72 S CB 0.038 63.238 63.200 -0.001 0.000 0.773 72 S HN 0.540 nan 8.310 nan 0.000 0.529 73 K N 0.601 121.002 120.400 0.003 0.000 2.439 73 K HA 0.160 4.480 4.320 0.001 0.000 0.197 73 K C -0.135 176.470 176.600 0.010 0.000 1.041 73 K CA 0.435 56.726 56.287 0.006 0.000 0.970 73 K CB -0.009 32.494 32.500 0.005 0.000 0.773 73 K HN 0.384 nan 8.250 nan 0.000 0.479 74 I N 2.985 123.560 120.570 0.008 0.000 2.321 74 I HA 0.195 4.366 4.170 0.001 0.000 0.291 74 I C -2.286 173.840 176.117 0.016 0.000 0.998 74 I CA -3.378 57.930 61.300 0.013 0.000 1.227 74 I CB 0.836 38.840 38.000 0.006 0.000 1.368 74 I HN -0.180 nan 8.210 nan 0.000 0.466 75 P HA 0.079 nan 4.420 nan 0.000 0.268 75 P C -0.266 177.051 177.300 0.028 0.000 1.208 75 P CA -0.235 62.881 63.100 0.027 0.000 0.777 75 P CB 0.825 32.545 31.700 0.034 0.000 0.875 76 K N 0.822 121.238 120.400 0.026 0.000 2.230 76 K HA 0.384 4.704 4.320 0.001 0.000 0.253 76 K C 0.772 177.393 176.600 0.035 0.000 1.008 76 K CA -0.487 55.817 56.287 0.028 0.000 0.910 76 K CB 0.152 32.667 32.500 0.024 0.000 0.994 76 K HN 0.504 nan 8.250 nan 0.000 0.495 77 A N 0.737 123.579 122.820 0.037 0.000 2.409 77 A HA 0.075 4.395 4.320 0.001 0.000 0.246 77 A C -0.268 177.335 177.584 0.032 0.000 1.099 77 A CA -0.303 51.761 52.037 0.045 0.000 0.789 77 A CB 0.311 19.337 19.000 0.043 0.000 1.053 77 A HN 0.762 nan 8.150 nan 0.000 0.503 78 C N 0.161 119.483 119.300 0.036 0.000 2.507 78 C HA 0.535 4.995 4.460 0.001 0.000 0.319 78 C C 0.378 175.387 174.990 0.032 0.000 1.208 78 C CA -0.726 58.311 59.018 0.031 0.000 1.619 78 C CB 0.270 28.036 27.740 0.043 0.000 2.230 78 C HN 0.939 nan 8.230 nan 0.000 0.492 79 c N 7.245 125.859 118.600 0.024 0.000 2.520 79 c HA 0.628 5.199 4.570 0.001 0.000 0.369 79 c C 0.211 174.347 174.090 0.077 0.000 1.244 79 c CA 0.076 56.428 56.329 0.038 0.000 1.677 79 c CB -2.258 40.264 42.510 0.019 0.000 2.324 79 c HN 0.796 nan 8.230 nan 0.000 0.557 80 V N 4.138 124.095 119.914 0.072 0.000 3.160 80 V HA 0.765 4.886 4.120 0.001 0.000 0.310 80 V C -2.908 173.234 176.094 0.079 0.000 1.181 80 V CA -2.592 59.761 62.300 0.089 0.000 1.047 80 V CB 1.652 33.521 31.823 0.075 0.000 1.068 80 V HN 0.533 nan 8.190 nan 0.000 0.441 81 P HA 0.297 nan 4.420 nan 0.000 0.271 81 P C 0.539 177.873 177.300 0.057 0.000 1.220 81 P CA 0.249 63.397 63.100 0.080 0.000 0.768 81 P CB 0.800 32.562 31.700 0.104 0.000 0.848 82 T N -0.838 113.740 114.554 0.040 0.000 3.010 82 T HA 0.191 4.542 4.350 0.001 0.000 0.257 82 T C 0.220 174.935 174.700 0.025 0.000 1.020 82 T CA -0.047 62.071 62.100 0.030 0.000 0.938 82 T CB 0.181 69.061 68.868 0.020 0.000 1.049 82 T HN 0.449 nan 8.240 nan 0.000 0.522 83 E N 0.313 120.529 120.200 0.026 0.000 2.321 83 E HA 0.614 4.964 4.350 0.001 0.000 0.278 83 E C -1.916 174.705 176.600 0.036 0.000 0.902 83 E CA -0.847 55.567 56.400 0.024 0.000 0.758 83 E CB 1.749 31.454 29.700 0.009 0.000 1.213 83 E HN 0.221 nan 8.360 nan 0.000 0.426 84 L N 1.851 123.103 121.223 0.049 0.000 2.327 84 L HA 0.660 5.000 4.340 0.001 0.000 0.258 84 L C -0.546 176.366 176.870 0.069 0.000 1.024 84 L CA -0.620 54.264 54.840 0.073 0.000 0.825 84 L CB 2.286 44.399 42.059 0.090 0.000 1.386 84 L HN 0.715 nan 8.230 nan 0.000 0.417 85 S N -0.365 115.390 115.700 0.092 0.000 2.697 85 S HA 0.942 5.413 4.470 0.001 0.000 0.289 85 S C -0.761 173.898 174.600 0.099 0.000 1.149 85 S CA -0.625 57.626 58.200 0.085 0.000 0.850 85 S CB 1.738 64.985 63.200 0.077 0.000 1.151 85 S HN 0.787 nan 8.310 nan 0.000 0.491 86 A N 0.551 123.421 122.820 0.083 0.000 2.256 86 A HA 0.904 5.224 4.320 0.001 0.000 0.318 86 A C -0.095 177.533 177.584 0.073 0.000 1.103 86 A CA -0.950 51.136 52.037 0.081 0.000 0.860 86 A CB 0.037 19.078 19.000 0.069 0.000 1.182 86 A HN 1.516 nan 8.150 nan 0.000 0.501 87 I N -2.566 118.041 120.570 0.061 0.000 2.802 87 I HA 0.631 4.801 4.170 0.001 0.000 0.298 87 I C -0.445 175.729 176.117 0.094 0.000 1.176 87 I CA -0.514 60.808 61.300 0.037 0.000 1.025 87 I CB 2.200 40.151 38.000 -0.083 0.000 1.243 87 I HN 0.339 nan 8.210 nan 0.000 0.424 88 S N 5.287 121.043 115.700 0.093 0.000 2.562 88 S HA 0.704 5.174 4.470 0.001 0.000 0.275 88 S C -0.349 174.328 174.600 0.128 0.000 1.281 88 S CA -0.565 57.717 58.200 0.137 0.000 1.045 88 S CB 0.796 64.057 63.200 0.102 0.000 0.962 88 S HN 0.536 nan 8.310 nan 0.000 0.503 89 M N 2.886 122.613 119.600 0.212 0.000 2.446 89 M HA 0.446 4.926 4.480 0.001 0.000 0.294 89 M C -1.556 174.887 176.300 0.239 0.000 1.158 89 M CA -0.798 54.587 55.300 0.140 0.000 0.899 89 M CB 1.908 34.465 32.600 -0.071 0.000 1.687 89 M HN 0.358 nan 8.290 nan 0.000 0.455 90 L N 3.574 124.885 121.223 0.147 0.000 2.309 90 L HA 0.683 5.023 4.340 0.001 0.000 0.282 90 L C -1.204 175.762 176.870 0.160 0.000 1.036 90 L CA -0.092 54.821 54.840 0.122 0.000 0.806 90 L CB 1.039 43.130 42.059 0.054 0.000 1.220 90 L HN 0.617 nan 8.230 nan 0.000 0.429 91 Y N 2.479 122.811 120.300 0.053 0.000 2.641 91 Y HA 0.646 5.196 4.550 0.000 0.000 0.333 91 Y C -1.957 174.025 175.900 0.136 0.000 1.174 91 Y CA -1.583 56.569 58.100 0.086 0.000 1.057 91 Y CB 0.701 39.265 38.460 0.173 0.000 1.322 91 Y HN 0.380 nan 8.280 nan 0.000 0.457 92 L N 3.929 125.322 121.223 0.284 0.000 2.334 92 L HA 0.397 4.737 4.340 0.001 0.000 0.277 92 L C -0.144 176.932 176.870 0.343 0.000 1.075 92 L CA -0.345 54.595 54.840 0.166 0.000 0.804 92 L CB 0.766 42.934 42.059 0.180 0.000 1.174 92 L HN 0.860 nan 8.230 nan 0.000 0.438 93 D N 1.190 121.673 120.400 0.138 0.000 2.588 93 D HA 0.097 4.737 4.640 0.001 0.000 0.268 93 D C 0.803 177.148 176.300 0.074 0.000 1.176 93 D CA -0.543 53.574 54.000 0.193 0.000 1.080 93 D CB 0.363 41.242 40.800 0.132 0.000 1.186 93 D HN 0.557 nan 8.370 nan 0.000 0.619 94 E N 0.881 121.100 120.200 0.032 0.000 2.033 94 E HA -0.307 4.043 4.350 0.001 0.000 0.199 94 E C 0.644 177.246 176.600 0.003 0.000 1.011 94 E CA 1.371 57.769 56.400 -0.004 0.000 0.815 94 E CB -1.113 28.575 29.700 -0.021 0.000 0.755 94 E HN 0.619 nan 8.360 nan 0.000 0.451 95 N N 1.532 120.234 118.700 0.003 0.000 2.535 95 N HA -0.034 4.707 4.740 0.001 0.000 0.203 95 N C -0.555 174.954 175.510 -0.002 0.000 1.301 95 N CA 0.285 53.334 53.050 -0.002 0.000 0.859 95 N CB -0.053 38.429 38.487 -0.007 0.000 1.055 95 N HN 0.272 nan 8.380 nan 0.000 0.457 96 E N -0.205 120.000 120.200 0.009 0.000 2.539 96 E HA -0.223 4.127 4.350 0.001 0.000 0.253 96 E C -0.422 176.173 176.600 -0.010 0.000 1.145 96 E CA 0.632 57.040 56.400 0.013 0.000 0.738 96 E CB -0.589 29.120 29.700 0.015 0.000 1.308 96 E HN 0.166 nan 8.360 nan 0.000 0.409 97 K N 0.677 121.056 120.400 -0.036 0.000 2.227 97 K HA 0.198 4.518 4.320 0.001 0.000 0.280 97 K C -0.276 176.243 176.600 -0.136 0.000 1.041 97 K CA -0.552 55.693 56.287 -0.071 0.000 0.905 97 K CB 1.175 33.632 32.500 -0.072 0.000 1.068 97 K HN 0.080 nan 8.250 nan 0.000 0.470 98 V N 3.484 123.332 119.914 -0.110 0.000 2.242 98 V HA 0.243 4.363 4.120 0.001 0.000 0.242 98 V C 0.070 176.051 176.094 -0.189 0.000 1.240 98 V CA -0.796 61.424 62.300 -0.135 0.000 1.211 98 V CB -0.388 31.398 31.823 -0.062 0.000 1.338 98 V HN 0.281 nan 8.190 nan 0.000 0.499 99 V N 5.441 125.132 119.914 -0.372 0.000 2.630 99 V HA 0.464 4.584 4.120 0.001 0.000 0.305 99 V C 0.036 175.976 176.094 -0.257 0.000 1.046 99 V CA -0.758 61.345 62.300 -0.329 0.000 0.934 99 V CB 1.885 33.486 31.823 -0.370 0.000 1.003 99 V HN 0.736 nan 8.190 nan 0.000 0.451 100 L N 4.795 125.968 121.223 -0.083 0.000 2.290 100 L HA 0.536 4.877 4.340 0.001 0.000 0.284 100 L C -0.218 176.701 176.870 0.083 0.000 1.078 100 L CA 0.478 55.334 54.840 0.027 0.000 0.815 100 L CB 0.418 42.491 42.059 0.023 0.000 1.162 100 L HN 0.754 nan 8.230 nan 0.000 0.435 101 K N 3.887 124.407 120.400 0.200 0.000 2.501 101 K HA 0.361 4.682 4.320 0.001 0.000 0.252 101 K C -1.368 175.295 176.600 0.105 0.000 0.934 101 K CA -0.735 55.634 56.287 0.135 0.000 0.797 101 K CB 1.510 34.145 32.500 0.226 0.000 1.270 101 K HN 0.713 nan 8.250 nan 0.000 0.431 102 N N 2.414 121.104 118.700 -0.016 0.000 2.438 102 N HA 0.228 4.968 4.740 0.001 0.000 0.282 102 N C -1.864 173.590 175.510 -0.093 0.000 1.037 102 N CA -0.162 52.906 53.050 0.031 0.000 0.942 102 N CB 0.583 39.083 38.487 0.022 0.000 1.136 102 N HN 0.406 nan 8.380 nan 0.000 0.481 103 Y N 1.939 122.231 120.300 -0.013 0.000 2.328 103 Y HA 0.293 4.844 4.550 0.001 0.000 0.333 103 Y C 0.037 175.927 175.900 -0.017 0.000 0.958 103 Y CA -0.938 57.143 58.100 -0.030 0.000 1.167 103 Y CB 1.305 39.723 38.460 -0.070 0.000 1.151 103 Y HN 0.379 nan 8.280 nan 0.000 0.470 104 Q N 1.982 121.839 119.800 0.096 0.000 2.417 104 Q HA 0.083 4.424 4.340 0.001 0.000 0.241 104 Q C 0.007 176.068 176.000 0.102 0.000 1.008 104 Q CA 0.083 55.933 55.803 0.078 0.000 0.901 104 Q CB 0.467 29.229 28.738 0.041 0.000 1.259 104 Q HN 0.724 nan 8.270 nan 0.000 0.489 105 D N 0.457 120.913 120.400 0.094 0.000 2.723 105 D HA -0.185 4.455 4.640 0.001 0.000 0.236 105 D C 0.492 176.877 176.300 0.142 0.000 1.138 105 D CA 0.533 54.596 54.000 0.106 0.000 0.676 105 D CB -0.346 40.509 40.800 0.092 0.000 1.069 105 D HN 0.428 nan 8.370 nan 0.000 0.430 106 M N -0.931 118.760 119.600 0.152 0.000 2.545 106 M HA 0.086 4.566 4.480 0.001 0.000 0.264 106 M C 0.759 177.265 176.300 0.343 0.000 1.155 106 M CA 0.747 56.162 55.300 0.191 0.000 1.162 106 M CB 0.611 33.225 32.600 0.023 0.000 1.330 106 M HN -0.129 nan 8.290 nan 0.000 0.479 107 V N 1.040 121.134 119.914 0.299 0.000 2.604 107 V HA 0.327 4.448 4.120 0.001 0.000 0.305 107 V C -0.204 176.040 176.094 0.250 0.000 1.043 107 V CA -1.034 61.489 62.300 0.372 0.000 0.888 107 V CB 2.463 34.507 31.823 0.369 0.000 0.995 107 V HN -0.129 nan 8.190 nan 0.000 0.429 108 V N 4.413 124.486 119.914 0.266 0.000 2.427 108 V HA 0.234 4.354 4.120 0.001 0.000 0.268 108 V C 1.001 177.063 176.094 -0.054 0.000 1.046 108 V CA -0.049 62.325 62.300 0.125 0.000 0.970 108 V CB 0.944 32.867 31.823 0.167 0.000 1.001 108 V HN 0.923 nan 8.190 nan 0.000 0.476 109 E N 3.230 123.404 120.200 -0.043 0.000 2.216 109 E HA 0.226 4.577 4.350 0.001 0.000 0.192 109 E C 0.894 177.422 176.600 -0.119 0.000 0.973 109 E CA 0.765 57.102 56.400 -0.105 0.000 0.851 109 E CB 0.963 30.639 29.700 -0.041 0.000 0.804 109 E HN 0.828 nan 8.360 nan 0.000 0.477 110 G N -0.535 108.226 108.800 -0.066 0.000 2.673 110 G HA2 0.432 4.392 3.960 0.001 0.000 0.292 110 G HA3 0.432 4.392 3.960 0.001 0.000 0.292 110 G C -1.083 173.808 174.900 -0.016 0.000 1.450 110 G CA -0.563 44.505 45.100 -0.053 0.000 0.837 110 G HN 0.060 nan 8.290 nan 0.000 0.505 111 c N -0.439 118.154 118.600 -0.011 0.000 2.562 111 c HA 1.080 5.650 4.570 0.001 0.000 0.332 111 c C 0.853 174.953 174.090 0.016 0.000 1.201 111 c CA 0.316 56.654 56.329 0.015 0.000 1.803 111 c CB 1.265 43.783 42.510 0.014 0.000 2.328 111 c HN 1.276 nan 8.230 nan 0.000 0.500 112 G N -0.301 108.512 108.800 0.021 0.000 2.645 112 G HA2 0.588 4.548 3.960 0.001 0.000 0.292 112 G HA3 0.588 4.548 3.960 0.001 0.000 0.292 112 G C -1.837 173.070 174.900 0.011 0.000 1.415 112 G CA -0.255 44.850 45.100 0.008 0.000 0.785 112 G HN 0.774 nan 8.290 nan 0.000 0.483 113 c N 0.989 119.588 118.600 -0.003 0.000 2.281 113 c HA 0.855 5.425 4.570 0.001 0.000 0.325 113 c C 0.237 174.339 174.090 0.020 0.000 1.282 113 c CA -0.819 55.513 56.329 0.006 0.000 1.640 113 c CB 0.083 42.585 42.510 -0.013 0.000 2.288 113 c HN 0.594 nan 8.230 nan 0.000 0.507 114 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 56.131 56.100 0.051 0.000 0.921 114 R CB 0.000 30.324 30.300 0.041 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535