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 3knm_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 0.000 176.630 176.600 0.049 0.000 0.988 11 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 11 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 12 F N -0.199 119.749 119.950 -0.003 0.000 2.411 12 F HA 0.563 5.090 4.527 -0.000 0.000 0.352 12 F C 0.743 176.537 175.800 -0.010 0.000 1.123 12 F CA -1.339 56.661 58.000 0.000 0.000 1.044 12 F CB 1.295 40.301 39.000 0.010 0.000 1.135 12 F HN 0.501 nan 8.300 nan 0.000 0.461 13 R N 2.395 123.046 120.500 0.253 0.000 2.341 13 R HA 0.034 4.374 4.340 0.000 0.000 0.213 13 R C 1.169 177.549 176.300 0.133 0.000 1.082 13 R CA 0.867 57.053 56.100 0.144 0.000 1.017 13 R CB -0.498 29.849 30.300 0.079 0.000 0.860 13 R HN 0.789 nan 8.270 nan 0.000 0.473 14 V N -0.285 119.738 119.914 0.182 0.000 0.685 14 V HA -0.551 3.569 4.120 0.000 0.000 0.092 14 V C 0.582 176.660 176.094 -0.027 0.000 0.867 14 V CA 2.162 64.491 62.300 0.049 0.000 3.115 14 V CB -0.746 31.130 31.823 0.088 0.000 0.242 14 V HN 0.509 nan 8.190 nan 0.000 0.183 15 R N 0.337 120.819 120.500 -0.029 0.000 3.363 15 R HA -0.254 4.086 4.340 0.000 0.000 0.239 15 R C 0.611 176.867 176.300 -0.074 0.000 0.966 15 R CA 1.329 57.401 56.100 -0.047 0.000 0.651 15 R CB -2.713 27.577 30.300 -0.016 0.000 1.041 15 R HN 0.907 nan 8.270 nan 0.000 0.478 16 N N 0.110 118.723 118.700 -0.146 0.000 2.395 16 N HA -0.043 4.697 4.740 0.000 0.000 0.175 16 N C 1.119 176.535 175.510 -0.158 0.000 1.029 16 N CA 0.855 53.798 53.050 -0.179 0.000 0.897 16 N CB 0.185 38.414 38.487 -0.430 0.000 0.991 16 N HN 0.572 nan 8.380 nan 0.000 0.441 17 R N 0.301 120.704 120.500 -0.163 0.000 2.696 17 R HA 0.220 4.560 4.340 0.000 0.000 0.218 17 R C 0.505 176.759 176.300 -0.077 0.000 1.202 17 R CA -0.574 55.453 56.100 -0.122 0.000 1.043 17 R CB 0.122 30.346 30.300 -0.126 0.000 1.292 17 R HN -0.186 nan 8.270 nan 0.000 0.521 18 I N -1.136 119.399 120.570 -0.058 0.000 4.519 18 I HA -0.371 3.799 4.170 0.000 0.000 0.056 18 I C 0.910 177.008 176.117 -0.032 0.000 0.610 18 I CA 2.325 63.602 61.300 -0.039 0.000 0.951 18 I CB -1.277 36.703 38.000 -0.033 0.000 0.858 18 I HN 0.955 nan 8.210 nan 0.000 0.164 19 K N 2.801 123.180 120.400 -0.035 0.000 2.978 19 K HA -0.048 4.272 4.320 0.000 0.000 0.261 19 K C -0.129 176.457 176.600 -0.023 0.000 1.181 19 K CA 0.318 56.591 56.287 -0.024 0.000 1.164 19 K CB -0.005 32.483 32.500 -0.021 0.000 1.331 19 K HN 0.091 nan 8.250 nan 0.000 0.266 20 R N 0.965 121.451 120.500 -0.023 0.000 2.534 20 R HA 0.395 4.735 4.340 0.000 0.000 0.301 20 R C -1.217 175.076 176.300 -0.012 0.000 0.961 20 R CA -0.631 55.458 56.100 -0.019 0.000 0.871 20 R CB 1.939 32.223 30.300 -0.028 0.000 1.170 20 R HN 0.257 nan 8.270 nan 0.000 0.446 21 T N -0.073 114.477 114.554 -0.007 0.000 4.307 21 T HA 0.427 4.777 4.350 0.000 0.000 0.339 21 T C 0.207 174.907 174.700 0.001 0.000 0.801 21 T CA -0.420 61.678 62.100 -0.003 0.000 0.962 21 T CB 1.195 70.061 68.868 -0.003 0.000 1.110 21 T HN 0.667 nan 8.240 nan 0.000 0.466 22 G N 2.649 111.450 108.800 0.003 0.000 3.698 22 G HA2 0.145 4.105 3.960 0.000 0.000 0.222 22 G HA3 0.145 4.105 3.960 0.000 0.000 0.222 22 G C -0.013 174.892 174.900 0.009 0.000 0.908 22 G CA -0.503 44.601 45.100 0.007 0.000 1.077 22 G HN 0.823 nan 8.290 nan 0.000 0.709 23 R N -0.682 119.821 120.500 0.005 0.000 3.307 23 R HA -0.037 4.303 4.340 0.000 0.000 0.182 23 R C 0.446 176.752 176.300 0.009 0.000 1.196 23 R CA 0.673 56.776 56.100 0.005 0.000 0.910 23 R CB -0.428 29.876 30.300 0.006 0.000 1.919 23 R HN 1.020 nan 8.270 nan 0.000 0.226 24 L N -0.728 120.498 121.223 0.006 0.000 2.827 24 L HA -0.207 4.133 4.340 0.000 0.000 0.637 24 L C 0.130 177.006 176.870 0.010 0.000 1.007 24 L CA 1.132 55.978 54.840 0.010 0.000 1.336 24 L CB -0.859 41.212 42.059 0.020 0.000 1.826 24 L HN 0.763 nan 8.230 nan 0.000 0.871 25 R N 3.260 123.757 120.500 -0.006 0.000 2.549 25 R HA 0.664 5.004 4.340 0.000 0.000 0.267 25 R C 0.749 177.035 176.300 -0.023 0.000 1.045 25 R CA -0.712 55.372 56.100 -0.027 0.000 1.115 25 R CB 1.261 31.527 30.300 -0.056 0.000 1.121 25 R HN 0.516 nan 8.270 nan 0.000 0.543 26 L N 1.348 122.528 121.223 -0.072 0.000 3.186 26 L HA 0.197 4.537 4.340 0.000 0.000 0.292 26 L C -0.244 176.498 176.870 -0.212 0.000 1.303 26 L CA -0.160 54.641 54.840 -0.065 0.000 0.940 26 L CB 0.971 43.063 42.059 0.055 0.000 1.358 26 L HN 0.652 nan 8.230 nan 0.000 0.581 27 S N 0.139 115.741 115.700 -0.163 0.000 2.599 27 S HA 0.169 4.639 4.470 0.000 0.000 0.303 27 S C -0.048 174.495 174.600 -0.095 0.000 1.267 27 S CA -0.035 58.062 58.200 -0.171 0.000 1.055 27 S CB 0.334 63.472 63.200 -0.103 0.000 0.790 27 S HN 0.227 nan 8.310 nan 0.000 0.500 28 V N 5.460 125.324 119.914 -0.083 0.000 3.126 28 V HA 0.647 4.767 4.120 0.000 0.000 0.314 28 V C -0.601 175.605 176.094 0.188 0.000 1.138 28 V CA -0.987 61.366 62.300 0.088 0.000 1.034 28 V CB 1.903 33.807 31.823 0.137 0.000 1.075 28 V HN 0.884 nan 8.190 nan 0.000 0.442 29 F N 1.994 121.974 119.950 0.050 0.000 2.579 29 F HA 0.615 5.142 4.527 0.000 0.000 0.325 29 F C -0.038 175.759 175.800 -0.005 0.000 1.162 29 F CA -0.988 56.999 58.000 -0.022 0.000 0.946 29 F CB 1.577 40.494 39.000 -0.138 0.000 1.211 29 F HN 0.533 nan 8.300 nan 0.000 0.447 30 R N 4.567 125.215 120.500 0.246 0.000 3.436 30 R HA 0.194 4.534 4.340 0.000 0.000 0.247 30 R C -0.394 175.770 176.300 -0.227 0.000 1.434 30 R CA -0.201 55.898 56.100 -0.002 0.000 1.543 30 R CB 0.074 30.423 30.300 0.082 0.000 1.289 30 R HN 0.553 nan 8.270 nan 0.000 0.664 31 S N 1.514 116.840 115.700 -0.623 0.000 2.589 31 S HA 0.063 4.533 4.470 0.000 0.000 0.265 31 S C 1.362 175.801 174.600 -0.267 0.000 1.342 31 S CA -0.564 57.248 58.200 -0.646 0.000 1.005 31 S CB 0.597 63.281 63.200 -0.860 0.000 0.909 31 S HN 0.601 nan 8.310 nan 0.000 0.555 32 L N 0.919 122.023 121.223 -0.199 0.000 2.012 32 L HA -0.085 4.255 4.340 0.000 0.000 0.210 32 L C 2.731 179.561 176.870 -0.067 0.000 1.073 32 L CA 1.400 56.180 54.840 -0.100 0.000 0.748 32 L CB -0.432 41.581 42.059 -0.077 0.000 0.891 32 L HN 0.671 nan 8.230 nan 0.000 0.431 33 K N -1.287 119.051 120.400 -0.103 0.000 2.242 33 K HA 0.121 4.441 4.320 0.000 0.000 0.200 33 K C 0.610 177.415 176.600 0.341 0.000 1.050 33 K CA 0.709 57.030 56.287 0.056 0.000 0.981 33 K CB 0.204 32.692 32.500 -0.020 0.000 0.795 33 K HN 0.471 nan 8.250 nan 0.000 0.477 34 H N -1.880 117.180 119.070 -0.017 0.000 3.196 34 H HA 0.512 5.068 4.556 0.000 0.000 0.303 34 H C -0.760 174.599 175.328 0.052 0.000 1.605 34 H CA -1.176 54.910 56.048 0.063 0.000 1.351 34 H CB 2.316 32.217 29.762 0.232 0.000 1.860 34 H HN -0.125 nan 8.280 nan 0.000 0.697 35 I N 0.620 121.405 120.570 0.358 0.000 2.692 35 I HA 0.298 4.468 4.170 0.000 0.000 0.293 35 I C -1.908 174.550 176.117 0.569 0.000 1.200 35 I CA -0.647 60.838 61.300 0.307 0.000 1.036 35 I CB 1.595 39.694 38.000 0.165 0.000 1.258 35 I HN 0.437 nan 8.210 nan 0.000 0.421 36 Y N 5.190 125.558 120.300 0.113 0.000 2.536 36 Y HA 0.890 5.440 4.550 0.000 0.000 0.347 36 Y C -0.086 175.908 175.900 0.156 0.000 1.000 36 Y CA -1.586 56.605 58.100 0.150 0.000 1.051 36 Y CB 2.186 40.782 38.460 0.227 0.000 1.259 36 Y HN 0.651 nan 8.280 nan 0.000 0.468 37 A N 2.052 125.032 122.820 0.268 0.000 2.512 37 A HA 0.688 5.008 4.320 0.000 0.000 0.294 37 A C -1.723 175.934 177.584 0.120 0.000 1.054 37 A CA -0.915 51.228 52.037 0.177 0.000 0.756 37 A CB 1.127 20.230 19.000 0.171 0.000 1.293 37 A HN 0.702 nan 8.150 nan 0.000 0.395 38 Q N 2.466 122.317 119.800 0.085 0.000 2.356 38 Q HA 0.622 4.962 4.340 0.000 0.000 0.270 38 Q C -0.846 175.175 176.000 0.035 0.000 1.058 38 Q CA -0.927 54.911 55.803 0.058 0.000 0.802 38 Q CB 2.482 31.252 28.738 0.054 0.000 1.303 38 Q HN 0.552 nan 8.270 nan 0.000 0.444 39 I N 3.531 124.122 120.570 0.036 0.000 2.322 39 I HA 0.290 4.460 4.170 0.000 0.000 0.292 39 I C -0.130 175.997 176.117 0.017 0.000 1.060 39 I CA -0.075 61.243 61.300 0.029 0.000 1.309 39 I CB -0.064 37.958 38.000 0.037 0.000 1.415 39 I HN 0.650 nan 8.210 nan 0.000 0.492 40 I N 5.252 125.826 120.570 0.006 0.000 2.648 40 I HA 0.245 4.415 4.170 0.000 0.000 0.304 40 I C -0.285 175.832 176.117 -0.001 0.000 1.009 40 I CA -0.675 60.625 61.300 0.001 0.000 1.114 40 I CB 2.319 40.314 38.000 -0.010 0.000 1.293 40 I HN 0.412 nan 8.210 nan 0.000 0.449 41 D N 3.351 123.751 120.400 -0.000 0.000 2.432 41 D HA 0.282 4.922 4.640 0.000 0.000 0.265 41 D C -0.676 175.622 176.300 -0.004 0.000 1.160 41 D CA -0.418 53.581 54.000 -0.001 0.000 0.911 41 D CB 0.573 41.374 40.800 0.003 0.000 1.052 41 D HN 0.339 nan 8.370 nan 0.000 0.508 42 D N 1.402 121.797 120.400 -0.008 0.000 2.356 42 D HA 0.149 4.789 4.640 0.000 0.000 0.258 42 D C 0.646 176.941 176.300 -0.008 0.000 1.279 42 D CA -0.256 53.738 54.000 -0.011 0.000 1.016 42 D CB 0.366 41.157 40.800 -0.016 0.000 1.107 42 D HN 0.187 nan 8.370 nan 0.000 0.544 43 E N -1.329 118.865 120.200 -0.009 0.000 3.680 43 E HA -0.291 4.059 4.350 0.000 0.000 0.309 43 E C 0.573 177.170 176.600 -0.005 0.000 0.793 43 E CA 1.417 57.813 56.400 -0.006 0.000 1.083 43 E CB -0.929 28.768 29.700 -0.005 0.000 1.548 43 E HN 0.633 nan 8.360 nan 0.000 0.456 44 K N -1.136 119.261 120.400 -0.005 0.000 2.613 44 K HA 0.171 4.491 4.320 0.000 0.000 0.209 44 K C 0.693 177.292 176.600 -0.003 0.000 1.556 44 K CA 0.730 57.016 56.287 -0.003 0.000 1.017 44 K CB 0.614 33.114 32.500 -0.001 0.000 1.291 44 K HN 0.148 nan 8.250 nan 0.000 0.629 45 G N 1.944 110.741 108.800 -0.005 0.000 2.356 45 G HA2 -0.217 3.743 3.960 0.000 0.000 0.296 45 G HA3 -0.217 3.743 3.960 0.000 0.000 0.296 45 G C -0.377 174.522 174.900 -0.003 0.000 1.022 45 G CA 0.810 45.907 45.100 -0.005 0.000 0.961 45 G HN 0.129 nan 8.290 nan 0.000 0.510 46 V N -0.904 119.010 119.914 -0.001 0.000 3.040 46 V HA 0.783 4.903 4.120 0.000 0.000 0.312 46 V C 0.245 176.341 176.094 0.005 0.000 1.115 46 V CA -0.573 61.728 62.300 0.003 0.000 0.998 46 V CB 2.445 34.270 31.823 0.004 0.000 1.042 46 V HN 0.321 nan 8.190 nan 0.000 0.433 47 T N 3.233 117.792 114.554 0.009 0.000 2.779 47 T HA 0.557 4.907 4.350 0.000 0.000 0.280 47 T C 0.321 175.030 174.700 0.015 0.000 0.987 47 T CA -0.231 61.877 62.100 0.013 0.000 0.966 47 T CB 1.639 70.518 68.868 0.019 0.000 0.933 47 T HN 0.343 nan 8.240 nan 0.000 0.442 48 L N 3.188 124.420 121.223 0.016 0.000 2.276 48 L HA 0.346 4.686 4.340 0.000 0.000 0.194 48 L C 0.462 177.343 176.870 0.018 0.000 1.099 48 L CA 0.744 55.594 54.840 0.016 0.000 0.800 48 L CB 0.006 42.075 42.059 0.015 0.000 0.994 48 L HN 0.405 nan 8.230 nan 0.000 0.475 49 V N 0.192 120.120 119.914 0.023 0.000 2.444 49 V HA 0.568 4.688 4.120 0.000 0.000 0.294 49 V C -0.497 175.616 176.094 0.031 0.000 1.022 49 V CA -0.680 61.634 62.300 0.025 0.000 0.850 49 V CB 1.230 33.069 31.823 0.026 0.000 0.992 49 V HN 0.294 nan 8.190 nan 0.000 0.426 50 S N 2.878 118.595 115.700 0.028 0.000 2.607 50 S HA 0.947 5.417 4.470 0.000 0.000 0.303 50 S C -0.232 174.382 174.600 0.023 0.000 1.086 50 S CA -0.527 57.694 58.200 0.034 0.000 0.995 50 S CB 2.323 65.543 63.200 0.032 0.000 1.084 50 S HN 1.417 nan 8.310 nan 0.000 0.507 51 A N 1.548 124.383 122.820 0.026 0.000 2.839 51 A HA 0.621 4.941 4.320 0.000 0.000 0.303 51 A C -0.248 177.332 177.584 -0.007 0.000 1.181 51 A CA -0.746 51.297 52.037 0.009 0.000 0.808 51 A CB 0.133 19.148 19.000 0.025 0.000 1.391 51 A HN 0.689 nan 8.150 nan 0.000 0.433 52 S N 0.596 116.253 115.700 -0.070 0.000 2.580 52 S HA 0.456 4.926 4.470 0.000 0.000 0.274 52 S C 1.329 175.829 174.600 -0.167 0.000 1.329 52 S CA 0.193 58.283 58.200 -0.183 0.000 1.036 52 S CB 1.696 64.685 63.200 -0.351 0.000 0.919 52 S HN 0.939 nan 8.310 nan 0.000 0.515 53 S N 1.518 117.118 115.700 -0.167 0.000 2.269 53 S HA 0.099 4.569 4.470 0.000 0.000 0.167 53 S C 0.508 174.978 174.600 -0.217 0.000 1.319 53 S CA 0.175 58.306 58.200 -0.114 0.000 2.086 53 S CB -0.397 62.796 63.200 -0.012 0.000 0.582 53 S HN 0.542 nan 8.310 nan 0.000 0.360 54 L N 2.205 123.233 121.223 -0.325 0.000 2.451 54 L HA 0.366 4.706 4.340 0.000 0.000 0.272 54 L C 0.682 177.354 176.870 -0.330 0.000 1.258 54 L CA 0.809 55.332 54.840 -0.529 0.000 1.132 54 L CB -0.835 40.308 42.059 -1.526 0.000 1.361 54 L HN 0.720 nan 8.230 nan 0.000 0.438 55 A N 3.600 126.276 122.820 -0.240 0.000 2.396 55 A HA 0.156 4.476 4.320 0.000 0.000 0.219 55 A C 0.411 177.910 177.584 -0.142 0.000 2.865 55 A CA -0.267 51.659 52.037 -0.184 0.000 1.566 55 A CB -0.465 18.357 19.000 -0.297 0.000 0.258 55 A HN 0.474 nan 8.150 nan 0.000 0.553 56 L N -0.368 120.771 121.223 -0.140 0.000 3.573 56 L HA 0.263 4.603 4.340 0.000 0.000 0.335 56 L C 1.097 177.910 176.870 -0.094 0.000 1.321 56 L CA 0.801 55.583 54.840 -0.098 0.000 1.009 56 L CB 0.427 42.432 42.059 -0.090 0.000 1.417 56 L HN 0.410 nan 8.230 nan 0.000 0.619 57 K N 0.177 120.510 120.400 -0.111 0.000 11.134 57 K HA -0.312 4.008 4.320 0.000 0.000 0.527 57 K C 0.291 176.821 176.600 -0.117 0.000 0.391 57 K CA 1.896 58.122 56.287 -0.102 0.000 1.928 57 K CB -1.441 31.020 32.500 -0.066 0.000 0.781 57 K HN 0.142 nan 8.250 nan 0.000 1.243 58 L N 2.062 123.232 121.223 -0.090 0.000 4.616 58 L HA -0.261 4.079 4.340 0.000 0.000 0.579 58 L C 1.105 177.929 176.870 -0.076 0.000 1.014 58 L CA 2.332 57.125 54.840 -0.078 0.000 0.499 58 L CB -0.517 41.497 42.059 -0.075 0.000 0.294 58 L HN 0.618 nan 8.230 nan 0.000 1.156 59 K N 1.917 122.286 120.400 -0.052 0.000 2.268 59 K HA -0.173 4.147 4.320 0.000 0.000 0.228 59 K C 1.103 177.680 176.600 -0.039 0.000 0.998 59 K CA 1.348 57.611 56.287 -0.040 0.000 0.793 59 K CB -0.389 32.092 32.500 -0.032 0.000 0.900 59 K HN 0.902 nan 8.250 nan 0.000 0.717 60 G N -0.442 108.343 108.800 -0.026 0.000 2.944 60 G HA2 -0.027 3.933 3.960 0.000 0.000 0.223 60 G HA3 -0.027 3.933 3.960 0.000 0.000 0.223 60 G C -0.028 174.865 174.900 -0.012 0.000 1.071 60 G CA -0.211 44.879 45.100 -0.017 0.000 0.806 60 G HN 0.610 nan 8.290 nan 0.000 0.538 61 N N 0.670 119.360 118.700 -0.016 0.000 2.434 61 N HA 0.146 4.886 4.740 0.000 0.000 0.272 61 N C 1.121 176.622 175.510 -0.016 0.000 1.040 61 N CA -0.695 52.346 53.050 -0.016 0.000 0.956 61 N CB 0.915 39.390 38.487 -0.020 0.000 1.108 61 N HN -0.201 nan 8.380 nan 0.000 0.481 62 K N 1.659 122.052 120.400 -0.012 0.000 1.965 62 K HA -0.155 4.165 4.320 0.000 0.000 0.218 62 K C 2.087 178.674 176.600 -0.022 0.000 1.048 62 K CA 2.329 58.610 56.287 -0.009 0.000 0.960 62 K CB -1.221 31.273 32.500 -0.010 0.000 0.732 62 K HN 0.795 nan 8.250 nan 0.000 0.444 63 T N -0.118 114.413 114.554 -0.039 0.000 2.607 63 T HA -0.245 4.105 4.350 0.000 0.000 0.267 63 T C 1.941 176.614 174.700 -0.046 0.000 1.049 63 T CA 1.830 63.895 62.100 -0.058 0.000 1.162 63 T CB -0.578 68.242 68.868 -0.081 0.000 0.863 63 T HN 0.417 nan 8.240 nan 0.000 0.424 64 E N 0.463 120.640 120.200 -0.039 0.000 2.136 64 E HA -0.183 4.167 4.350 0.000 0.000 0.202 64 E C 2.183 178.766 176.600 -0.028 0.000 1.019 64 E CA 1.701 58.082 56.400 -0.033 0.000 0.819 64 E CB -0.247 29.437 29.700 -0.027 0.000 0.739 64 E HN 0.475 nan 8.360 nan 0.000 0.458 65 V N 0.703 120.602 119.914 -0.025 0.000 2.548 65 V HA -0.187 3.933 4.120 0.000 0.000 0.249 65 V C 2.284 178.370 176.094 -0.012 0.000 1.055 65 V CA 1.310 63.597 62.300 -0.022 0.000 1.065 65 V CB -0.477 31.331 31.823 -0.025 0.000 0.681 65 V HN 0.430 nan 8.190 nan 0.000 0.462 66 A N 0.502 123.316 122.820 -0.011 0.000 1.834 66 A HA -0.239 4.081 4.320 0.000 0.000 0.216 66 A C 2.302 179.885 177.584 -0.001 0.000 1.203 66 A CA 1.978 54.016 52.037 0.002 0.000 0.621 66 A CB -0.649 18.340 19.000 -0.017 0.000 0.841 66 A HN 0.432 nan 8.150 nan 0.000 0.446 67 R N -0.499 119.988 120.500 -0.020 0.000 2.248 67 R HA -0.324 4.016 4.340 0.000 0.000 0.236 67 R C 2.352 178.649 176.300 -0.006 0.000 1.111 67 R CA 2.431 58.520 56.100 -0.020 0.000 0.894 67 R CB -1.298 28.986 30.300 -0.027 0.000 0.905 67 R HN 0.814 nan 8.270 nan 0.000 0.426 68 Q N 0.048 119.842 119.800 -0.010 0.000 1.998 68 Q HA -0.174 4.166 4.340 0.000 0.000 0.209 68 Q C 2.162 178.162 176.000 0.001 0.000 1.002 68 Q CA 1.916 57.715 55.803 -0.008 0.000 0.858 68 Q CB -0.614 28.115 28.738 -0.015 0.000 0.932 68 Q HN 0.272 nan 8.270 nan 0.000 0.416 69 V N 0.871 120.787 119.914 0.003 0.000 2.944 69 V HA -0.210 3.910 4.120 0.000 0.000 0.265 69 V C 1.651 177.767 176.094 0.036 0.000 1.125 69 V CA 2.076 64.384 62.300 0.014 0.000 1.145 69 V CB -0.727 31.108 31.823 0.021 0.000 0.725 69 V HN 0.531 nan 8.190 nan 0.000 0.510 70 G N -0.034 108.788 108.800 0.036 0.000 2.508 70 G HA2 -0.131 3.829 3.960 0.000 0.000 0.212 70 G HA3 -0.131 3.829 3.960 0.000 0.000 0.212 70 G C 1.478 176.401 174.900 0.039 0.000 1.206 70 G CA 0.420 45.551 45.100 0.051 0.000 0.822 70 G HN 0.486 nan 8.290 nan 0.000 0.550 71 R N 1.132 121.645 120.500 0.022 0.000 2.193 71 R HA 0.151 4.491 4.340 0.000 0.000 0.229 71 R C 2.721 179.031 176.300 0.017 0.000 1.110 71 R CA 0.988 57.098 56.100 0.017 0.000 0.988 71 R CB -0.373 29.931 30.300 0.008 0.000 0.871 71 R HN 0.336 nan 8.270 nan 0.000 0.458 72 A N 1.249 124.079 122.820 0.016 0.000 1.883 72 A HA -0.162 4.158 4.320 0.000 0.000 0.217 72 A C 2.135 179.730 177.584 0.019 0.000 1.186 72 A CA 1.241 53.285 52.037 0.011 0.000 0.624 72 A CB -0.587 18.416 19.000 0.005 0.000 0.822 72 A HN 0.300 nan 8.150 nan 0.000 0.444 73 L N -1.005 120.238 121.223 0.033 0.000 2.056 73 L HA -0.160 4.180 4.340 0.000 0.000 0.207 73 L C 3.054 179.947 176.870 0.038 0.000 1.078 73 L CA 1.089 55.953 54.840 0.042 0.000 0.749 73 L CB -0.469 41.630 42.059 0.066 0.000 0.901 73 L HN 0.467 nan 8.230 nan 0.000 0.433 74 A N -0.184 122.659 122.820 0.039 0.000 1.859 74 A HA -0.298 4.022 4.320 0.000 0.000 0.217 74 A C 2.028 179.627 177.584 0.024 0.000 1.198 74 A CA 2.045 54.102 52.037 0.033 0.000 0.629 74 A CB -0.763 18.255 19.000 0.030 0.000 0.830 74 A HN 0.489 nan 8.150 nan 0.000 0.446 75 E N -0.281 119.929 120.200 0.018 0.000 2.068 75 E HA -0.288 4.062 4.350 0.000 0.000 0.207 75 E C 2.124 178.731 176.600 0.013 0.000 1.032 75 E CA 2.046 58.453 56.400 0.012 0.000 0.839 75 E CB -0.285 29.420 29.700 0.008 0.000 0.758 75 E HN 0.662 nan 8.360 nan 0.000 0.457 76 K N 0.279 120.687 120.400 0.014 0.000 2.148 76 K HA -0.076 4.244 4.320 0.000 0.000 0.204 76 K C 2.170 178.781 176.600 0.017 0.000 1.050 76 K CA 0.809 57.104 56.287 0.014 0.000 0.942 76 K CB -0.149 32.359 32.500 0.013 0.000 0.724 76 K HN 0.073 nan 8.250 nan 0.000 0.446 77 A N 2.321 125.155 122.820 0.023 0.000 1.836 77 A HA -0.210 4.110 4.320 0.000 0.000 0.215 77 A C 2.187 179.784 177.584 0.022 0.000 1.214 77 A CA 1.632 53.684 52.037 0.026 0.000 0.636 77 A CB -1.110 17.911 19.000 0.035 0.000 0.847 77 A HN 0.194 nan 8.150 nan 0.000 0.451 78 L N -0.625 120.610 121.223 0.021 0.000 2.137 78 L HA -0.276 4.064 4.340 0.000 0.000 0.213 78 L C 2.946 179.824 176.870 0.014 0.000 1.085 78 L CA 1.102 55.953 54.840 0.017 0.000 0.760 78 L CB -0.677 41.392 42.059 0.016 0.000 0.893 78 L HN 0.506 nan 8.230 nan 0.000 0.434 79 A N -0.448 122.380 122.820 0.013 0.000 2.076 79 A HA -0.133 4.187 4.320 0.000 0.000 0.220 79 A C 1.817 179.407 177.584 0.010 0.000 1.160 79 A CA 1.507 53.550 52.037 0.010 0.000 0.653 79 A CB -0.358 18.647 19.000 0.009 0.000 0.801 79 A HN 0.364 nan 8.150 nan 0.000 0.455 80 L N -1.764 119.466 121.223 0.012 0.000 2.857 80 L HA 0.375 4.715 4.340 0.000 0.000 0.249 80 L C 1.488 178.365 176.870 0.012 0.000 1.172 80 L CA 0.896 55.743 54.840 0.011 0.000 0.980 80 L CB 0.139 42.205 42.059 0.013 0.000 1.299 80 L HN 0.497 nan 8.230 nan 0.000 0.535 81 G N -0.172 108.635 108.800 0.012 0.000 2.143 81 G HA2 -0.270 3.690 3.960 0.000 0.000 0.249 81 G HA3 -0.270 3.690 3.960 0.000 0.000 0.249 81 G C 0.533 175.442 174.900 0.014 0.000 0.981 81 G CA 0.237 45.344 45.100 0.012 0.000 0.665 81 G HN 0.302 nan 8.290 nan 0.000 0.528 82 I N -0.744 119.836 120.570 0.017 0.000 2.945 82 I HA 0.493 4.663 4.170 0.000 0.000 0.292 82 I C 1.311 177.442 176.117 0.023 0.000 1.093 82 I CA 0.803 62.116 61.300 0.021 0.000 1.336 82 I CB 1.475 39.490 38.000 0.025 0.000 1.435 82 I HN 0.176 nan 8.210 nan 0.000 0.593 83 K N 1.361 121.777 120.400 0.026 0.000 2.026 83 K HA -0.006 4.314 4.320 0.000 0.000 0.125 83 K C -0.214 176.404 176.600 0.031 0.000 2.119 83 K CA -0.117 56.187 56.287 0.027 0.000 1.133 83 K CB 0.285 32.798 32.500 0.021 0.000 2.262 83 K HN 0.544 nan 8.250 nan 0.000 0.449 84 Q N 2.207 122.025 119.800 0.030 0.000 2.456 84 Q HA 0.339 4.679 4.340 0.000 0.000 0.252 84 Q C -0.344 175.678 176.000 0.038 0.000 1.042 84 Q CA -0.501 55.322 55.803 0.032 0.000 0.766 84 Q CB 1.322 30.074 28.738 0.024 0.000 1.196 84 Q HN 0.222 nan 8.270 nan 0.000 0.504 85 V N 0.164 120.109 119.914 0.052 0.000 4.876 85 V HA 1.064 5.184 4.120 0.000 0.000 0.280 85 V C -0.445 175.689 176.094 0.067 0.000 1.427 85 V CA -0.556 61.779 62.300 0.058 0.000 0.805 85 V CB 0.932 32.800 31.823 0.075 0.000 1.337 85 V HN 0.802 nan 8.190 nan 0.000 0.439 86 A N -0.630 122.241 122.820 0.085 0.000 2.530 86 A HA 0.643 4.963 4.320 0.000 0.000 0.297 86 A C -1.270 176.393 177.584 0.132 0.000 1.059 86 A CA -0.333 51.762 52.037 0.098 0.000 0.782 86 A CB 0.766 19.794 19.000 0.047 0.000 1.301 86 A HN 0.948 nan 8.150 nan 0.000 0.394 87 F N 2.252 122.235 119.950 0.056 0.000 2.506 87 F HA 0.404 4.931 4.527 -0.000 0.000 0.351 87 F C 0.819 176.667 175.800 0.081 0.000 1.136 87 F CA 0.909 58.967 58.000 0.096 0.000 1.298 87 F CB 0.781 39.872 39.000 0.153 0.000 1.145 87 F HN 0.820 nan 8.300 nan 0.000 0.593 88 D N 2.125 122.025 120.400 -0.834 0.000 3.600 88 D HA 0.270 4.910 4.640 0.000 0.000 0.192 88 D C -0.588 175.392 176.300 -0.534 0.000 1.100 88 D CA 0.113 53.795 54.000 -0.529 0.000 1.334 88 D CB 0.680 41.246 40.800 -0.391 0.000 0.959 88 D HN 0.379 nan 8.370 nan 0.000 0.221 89 R N -0.122 120.132 120.500 -0.410 0.000 1.430 89 R HA -0.078 4.262 4.340 0.000 0.000 0.404 89 R C 0.613 176.720 176.300 -0.323 0.000 1.314 89 R CA 0.670 56.657 56.100 -0.189 0.000 1.171 89 R CB -1.453 28.912 30.300 0.109 0.000 3.410 89 R HN 0.607 nan 8.270 nan 0.000 0.488 90 G N 6.273 114.942 108.800 -0.219 0.000 2.345 90 G HA2 -0.134 3.826 3.960 0.000 0.000 0.161 90 G HA3 -0.134 3.826 3.960 0.000 0.000 0.161 90 G C -1.077 173.713 174.900 -0.183 0.000 1.656 90 G CA 0.721 45.678 45.100 -0.239 0.000 0.940 90 G HN 0.542 nan 8.290 nan 0.000 0.374 91 P HA -0.278 nan 4.420 nan 0.000 0.222 91 P C 1.513 178.943 177.300 0.217 0.000 1.139 91 P CA 1.851 64.869 63.100 -0.137 0.000 0.790 91 P CB -0.411 30.980 31.700 -0.515 0.000 0.757 92 Y N 1.163 121.433 120.300 -0.049 0.000 2.692 92 Y HA -0.348 4.202 4.550 -0.000 0.000 0.254 92 Y C 0.865 176.820 175.900 0.092 0.000 1.417 92 Y CA 1.127 59.258 58.100 0.052 0.000 0.987 92 Y CB -2.569 35.963 38.460 0.119 0.000 0.777 92 Y HN 0.110 nan 8.280 nan 0.000 0.557 93 K N 0.445 120.818 120.400 -0.045 0.000 4.838 93 K HA -0.309 4.011 4.320 0.000 0.000 0.300 93 K C -0.645 175.735 176.600 -0.366 0.000 0.861 93 K CA 1.157 57.290 56.287 -0.256 0.000 0.929 93 K CB -2.301 30.175 32.500 -0.040 0.000 1.772 93 K HN 0.658 nan 8.250 nan 0.000 0.422 94 Y N 3.444 123.185 120.300 -0.933 0.000 2.787 94 Y HA 0.031 4.581 4.550 0.000 0.000 0.400 94 Y C 0.483 176.310 175.900 -0.122 0.000 1.388 94 Y CA 1.906 59.728 58.100 -0.463 0.000 1.814 94 Y CB -0.178 38.053 38.460 -0.381 0.000 1.241 94 Y HN 0.703 nan 8.280 nan 0.000 0.483 95 H N 2.681 121.446 119.070 -0.508 0.000 2.863 95 H HA 0.406 4.962 4.556 0.000 0.000 0.274 95 H C 1.114 176.256 175.328 -0.311 0.000 1.457 95 H CA -0.376 55.459 56.048 -0.355 0.000 1.151 95 H CB 0.406 30.062 29.762 -0.178 0.000 1.844 95 H HN 0.539 nan 8.280 nan 0.000 0.562 96 G N 1.233 109.162 108.800 -1.452 0.000 3.575 96 G HA2 -0.497 3.463 3.960 0.000 0.000 0.292 96 G HA3 -0.497 3.463 3.960 0.000 0.000 0.292 96 G C 0.969 175.609 174.900 -0.433 0.000 1.114 96 G CA 2.535 47.093 45.100 -0.902 0.000 1.087 96 G HN 0.944 nan 8.290 nan 0.000 1.261 97 R N 0.649 120.976 120.500 -0.289 0.000 2.510 97 R HA 0.153 4.493 4.340 0.000 0.000 0.224 97 R C 0.683 176.900 176.300 -0.139 0.000 1.188 97 R CA 0.635 56.648 56.100 -0.146 0.000 1.145 97 R CB -1.642 28.622 30.300 -0.060 0.000 0.790 97 R HN 0.315 nan 8.270 nan 0.000 0.496 98 V N 2.026 121.781 119.914 -0.264 0.000 2.557 98 V HA -0.055 4.065 4.120 0.000 0.000 0.301 98 V C 0.753 176.735 176.094 -0.187 0.000 1.026 98 V CA 0.351 62.461 62.300 -0.316 0.000 1.137 98 V CB 0.512 32.027 31.823 -0.515 0.000 0.917 98 V HN 0.401 nan 8.190 nan 0.000 0.484 99 K N 4.688 124.998 120.400 -0.150 0.000 2.385 99 K HA 0.490 4.810 4.320 0.000 0.000 0.229 99 K C 0.241 176.775 176.600 -0.111 0.000 1.089 99 K CA -0.215 56.030 56.287 -0.069 0.000 1.060 99 K CB 0.967 33.493 32.500 0.043 0.000 1.698 99 K HN 0.718 nan 8.250 nan 0.000 0.469 100 A N 4.143 126.899 122.820 -0.105 0.000 3.077 100 A HA 0.087 4.407 4.320 0.000 0.000 0.255 100 A C 0.559 178.120 177.584 -0.039 0.000 1.728 100 A CA -0.586 51.407 52.037 -0.073 0.000 1.383 100 A CB -0.547 18.417 19.000 -0.061 0.000 1.097 100 A HN 0.570 nan 8.150 nan 0.000 0.634 101 L N -1.290 119.918 121.223 -0.025 0.000 2.456 101 L HA 0.545 4.885 4.340 0.000 0.000 0.272 101 L C 0.927 177.798 176.870 0.003 0.000 1.189 101 L CA 0.494 55.333 54.840 -0.002 0.000 0.846 101 L CB -1.126 40.946 42.059 0.020 0.000 1.111 101 L HN 0.357 nan 8.230 nan 0.000 0.475 102 A N 3.684 126.506 122.820 0.003 0.000 2.037 102 A HA -0.096 4.224 4.320 0.000 0.000 0.200 102 A C 1.597 179.187 177.584 0.011 0.000 1.230 102 A CA 1.232 53.271 52.037 0.005 0.000 0.695 102 A CB -0.678 18.325 19.000 0.004 0.000 0.883 102 A HN 0.932 nan 8.150 nan 0.000 0.502 103 E N -0.339 119.869 120.200 0.014 0.000 2.088 103 E HA -0.200 4.150 4.350 0.000 0.000 0.263 103 E C 1.426 178.041 176.600 0.025 0.000 0.841 103 E CA 1.173 57.584 56.400 0.018 0.000 1.290 103 E CB -1.779 27.933 29.700 0.019 0.000 0.792 103 E HN 1.165 nan 8.360 nan 0.000 0.579 104 G N 1.348 110.168 108.800 0.033 0.000 2.020 104 G HA2 -0.094 3.866 3.960 0.000 0.000 0.237 104 G HA3 -0.094 3.866 3.960 0.000 0.000 0.237 104 G C 0.805 175.730 174.900 0.042 0.000 0.652 104 G CA 0.879 46.006 45.100 0.045 0.000 1.014 104 G HN 0.635 nan 8.290 nan 0.000 0.383 105 A N 2.250 125.090 122.820 0.032 0.000 2.292 105 A HA -0.020 4.300 4.320 0.000 0.000 0.205 105 A C 2.308 179.911 177.584 0.031 0.000 1.243 105 A CA 1.332 53.385 52.037 0.027 0.000 0.783 105 A CB -0.171 18.841 19.000 0.021 0.000 0.760 105 A HN 0.711 nan 8.150 nan 0.000 0.498 106 R N 0.640 121.166 120.500 0.044 0.000 2.357 106 R HA -0.074 4.266 4.340 0.000 0.000 0.202 106 R C -0.711 175.614 176.300 0.042 0.000 1.047 106 R CA 1.014 57.143 56.100 0.048 0.000 1.034 106 R CB -0.918 29.425 30.300 0.071 0.000 0.875 106 R HN 0.414 nan 8.270 nan 0.000 0.473 107 E N -2.040 118.180 120.200 0.033 0.000 7.284 107 E HA -0.161 4.189 4.350 0.000 0.000 0.335 107 E C 0.077 176.687 176.600 0.017 0.000 0.856 107 E CA 1.179 57.590 56.400 0.019 0.000 1.267 107 E CB -1.087 28.621 29.700 0.012 0.000 0.931 107 E HN 0.533 nan 8.360 nan 0.000 0.275 108 G N 1.104 109.906 108.800 0.003 0.000 4.178 108 G HA2 0.503 4.463 3.960 0.000 0.000 0.188 108 G HA3 0.503 4.463 3.960 0.000 0.000 0.188 108 G C 0.454 175.336 174.900 -0.031 0.000 0.968 108 G CA 0.468 45.553 45.100 -0.025 0.000 0.965 108 G HN 1.217 nan 8.290 nan 0.000 0.396 109 G N 0.000 108.787 108.800 -0.021 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925