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 3nnh_1_B DATA FIRST_RESID 14 DATA SEQUENCE DAIKMFVGQV PRTWSEKDLR ELFEQYGAVY EINVLRDRSQ NPPQSKGCCF DATA SEQUENCE VTFYTRKAAL EAQNALHNMK VLPGMHHPIQ MKPADS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.304 176.300 0.006 0.000 2.045 14 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 14 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 15 A N 1.113 123.920 122.820 -0.021 0.000 2.260 15 A HA 0.659 4.979 4.320 0.000 0.000 0.308 15 A C -0.528 177.051 177.584 -0.009 0.000 1.254 15 A CA -0.317 51.705 52.037 -0.025 0.000 0.874 15 A CB 0.313 19.232 19.000 -0.134 0.000 1.153 15 A HN 0.401 nan 8.150 nan 0.000 0.527 16 I N 2.155 122.747 120.570 0.036 0.000 2.533 16 I HA 0.385 4.555 4.170 0.000 0.000 0.290 16 I C -0.180 175.975 176.117 0.062 0.000 1.056 16 I CA -0.718 60.601 61.300 0.032 0.000 1.057 16 I CB 1.616 39.632 38.000 0.027 0.000 1.240 16 I HN 0.738 nan 8.210 nan 0.000 0.423 17 K N 7.506 127.920 120.400 0.024 0.000 2.154 17 K HA 0.480 4.800 4.320 0.000 0.000 0.264 17 K C -1.128 175.521 176.600 0.081 0.000 1.008 17 K CA -0.423 55.881 56.287 0.027 0.000 0.937 17 K CB 0.786 33.240 32.500 -0.076 0.000 1.002 17 K HN 0.533 nan 8.250 nan 0.000 0.469 18 M N 4.115 123.796 119.600 0.136 0.000 2.327 18 M HA 0.239 4.719 4.480 0.000 0.000 0.298 18 M C -0.886 175.591 176.300 0.295 0.000 1.065 18 M CA -0.783 54.618 55.300 0.167 0.000 0.916 18 M CB 1.366 34.023 32.600 0.095 0.000 1.630 18 M HN 0.537 nan 8.290 nan 0.000 0.442 19 F N 3.243 123.311 119.950 0.197 0.000 2.412 19 F HA 0.580 5.107 4.527 0.000 0.000 0.348 19 F C -0.744 175.105 175.800 0.081 0.000 1.102 19 F CA -0.262 57.839 58.000 0.169 0.000 1.196 19 F CB 0.710 39.800 39.000 0.150 0.000 1.144 19 F HN 0.271 nan 8.300 nan 0.000 0.541 20 V N 5.672 125.086 119.914 -0.835 0.000 2.525 20 V HA 0.732 4.852 4.120 0.000 0.000 0.299 20 V C 0.091 175.654 176.094 -0.885 0.000 1.034 20 V CA -0.401 61.562 62.300 -0.561 0.000 0.863 20 V CB 1.018 32.791 31.823 -0.083 0.000 0.999 20 V HN 1.068 nan 8.190 nan 0.000 0.423 21 G N 1.741 110.209 108.800 -0.552 0.000 2.816 21 G HA2 0.620 4.580 3.960 0.000 0.000 0.288 21 G HA3 0.620 4.580 3.960 0.000 0.000 0.288 21 G C -0.657 174.167 174.900 -0.128 0.000 1.334 21 G CA -0.489 44.413 45.100 -0.330 0.000 0.978 21 G HN 0.479 nan 8.290 nan 0.000 0.493 22 Q N -1.904 117.852 119.800 -0.073 0.000 2.464 22 Q HA -0.139 4.201 4.340 0.000 0.000 0.304 22 Q C -0.390 175.520 176.000 -0.149 0.000 1.401 22 Q CA 0.404 56.173 55.803 -0.057 0.000 0.806 22 Q CB -2.127 26.608 28.738 -0.005 0.000 1.134 22 Q HN 0.462 nan 8.270 nan 0.000 0.411 23 V N 0.751 120.552 119.914 -0.189 0.000 2.555 23 V HA 0.471 4.591 4.120 0.000 0.000 0.302 23 V C -1.891 174.015 176.094 -0.313 0.000 1.038 23 V CA -1.784 60.323 62.300 -0.321 0.000 0.887 23 V CB 2.071 33.743 31.823 -0.251 0.000 0.991 23 V HN 0.072 nan 8.190 nan 0.000 0.434 24 P HA 0.196 nan 4.420 nan 0.000 0.267 24 P C 0.354 177.582 177.300 -0.120 0.000 1.200 24 P CA -0.026 62.872 63.100 -0.336 0.000 0.772 24 P CB 0.546 31.916 31.700 -0.551 0.000 0.855 25 R N 0.556 121.048 120.500 -0.014 0.000 2.276 25 R HA -0.022 4.318 4.340 0.000 0.000 0.203 25 R C 1.509 177.871 176.300 0.103 0.000 1.017 25 R CA 1.376 57.498 56.100 0.037 0.000 1.010 25 R CB -0.575 29.741 30.300 0.026 0.000 0.900 25 R HN 0.610 nan 8.270 nan 0.000 0.469 26 T N -3.120 111.540 114.554 0.176 0.000 3.129 26 T HA 0.019 4.369 4.350 0.000 0.000 0.251 26 T C 0.082 174.959 174.700 0.294 0.000 1.117 26 T CA -0.278 61.948 62.100 0.210 0.000 1.034 26 T CB 0.034 69.017 68.868 0.193 0.000 0.968 26 T HN 0.047 nan 8.240 nan 0.000 0.526 27 W N 3.903 125.189 121.300 -0.022 0.000 2.322 27 W HA 0.606 5.266 4.660 -0.000 0.000 0.307 27 W C 0.769 177.272 176.519 -0.026 0.000 1.220 27 W CA -1.319 56.007 57.345 -0.031 0.000 1.210 27 W CB 0.686 30.120 29.460 -0.044 0.000 1.223 27 W HN 0.245 nan 8.180 nan 0.000 0.511 28 S N 1.102 116.866 115.700 0.105 0.000 2.738 28 S HA 0.286 4.756 4.470 0.000 0.000 0.284 28 S C 0.903 175.539 174.600 0.061 0.000 1.146 28 S CA -0.534 57.702 58.200 0.060 0.000 0.997 28 S CB 1.280 64.483 63.200 0.004 0.000 1.081 28 S HN 0.464 nan 8.310 nan 0.000 0.553 29 E N 0.388 120.614 120.200 0.044 0.000 2.171 29 E HA -0.123 4.227 4.350 0.000 0.000 0.197 29 E C 1.793 178.408 176.600 0.026 0.000 0.997 29 E CA 1.123 57.550 56.400 0.046 0.000 0.810 29 E CB -0.056 29.659 29.700 0.026 0.000 0.738 29 E HN 0.518 nan 8.360 nan 0.000 0.467 30 K N 0.576 120.969 120.400 -0.011 0.000 2.076 30 K HA -0.114 4.206 4.320 0.000 0.000 0.204 30 K C 1.226 177.772 176.600 -0.090 0.000 1.051 30 K CA 1.099 57.361 56.287 -0.041 0.000 0.949 30 K CB 0.001 32.469 32.500 -0.053 0.000 0.726 30 K HN 0.122 nan 8.250 nan 0.000 0.443 31 D N 1.195 121.505 120.400 -0.151 0.000 2.117 31 D HA -0.169 4.471 4.640 0.000 0.000 0.197 31 D C 2.114 178.308 176.300 -0.175 0.000 0.987 31 D CA 0.956 54.762 54.000 -0.324 0.000 0.829 31 D CB -0.094 40.333 40.800 -0.622 0.000 0.961 31 D HN 0.192 nan 8.370 nan 0.000 0.460 32 L N 0.422 121.656 121.223 0.019 0.000 2.093 32 L HA -0.104 4.236 4.340 0.000 0.000 0.208 32 L C 2.701 179.553 176.870 -0.030 0.000 1.085 32 L CA 0.776 55.641 54.840 0.040 0.000 0.755 32 L CB -0.249 41.900 42.059 0.151 0.000 0.904 32 L HN -0.067 nan 8.230 nan 0.000 0.435 33 R N 0.431 120.960 120.500 0.050 0.000 2.091 33 R HA -0.250 4.090 4.340 0.000 0.000 0.238 33 R C 2.236 178.567 176.300 0.053 0.000 1.136 33 R CA 1.954 58.108 56.100 0.091 0.000 0.959 33 R CB -0.168 30.163 30.300 0.052 0.000 0.856 33 R HN 0.363 nan 8.270 nan 0.000 0.437 34 E N 0.117 120.303 120.200 -0.023 0.000 2.085 34 E HA -0.240 4.110 4.350 0.000 0.000 0.194 34 E C 1.921 178.500 176.600 -0.036 0.000 0.994 34 E CA 1.385 57.758 56.400 -0.044 0.000 0.801 34 E CB -0.112 29.522 29.700 -0.110 0.000 0.743 34 E HN 0.298 nan 8.360 nan 0.000 0.453 35 L N -0.027 121.149 121.223 -0.079 0.000 1.988 35 L HA -0.113 4.227 4.340 0.000 0.000 0.207 35 L C 1.966 178.861 176.870 0.041 0.000 1.071 35 L CA 1.806 56.594 54.840 -0.086 0.000 0.744 35 L CB -0.725 41.202 42.059 -0.222 0.000 0.893 35 L HN 0.139 nan 8.230 nan 0.000 0.433 36 F N 0.382 120.482 119.950 0.249 0.000 2.259 36 F HA -0.034 4.493 4.527 0.000 0.000 0.298 36 F C 2.477 178.494 175.800 0.362 0.000 1.088 36 F CA 0.920 59.152 58.000 0.388 0.000 1.358 36 F CB -0.886 38.264 39.000 0.250 0.000 1.040 36 F HN 0.217 nan 8.300 nan 0.000 0.505 37 E N 0.464 120.870 120.200 0.343 0.000 2.333 37 E HA -0.226 4.124 4.350 0.000 0.000 0.198 37 E C 1.827 178.518 176.600 0.152 0.000 1.007 37 E CA 0.942 57.487 56.400 0.243 0.000 0.845 37 E CB -0.387 29.397 29.700 0.141 0.000 0.766 37 E HN 0.650 nan 8.360 nan 0.000 0.507 38 Q N -0.659 119.159 119.800 0.031 0.000 2.482 38 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 38 Q C 0.573 176.349 176.000 -0.373 0.000 0.961 38 Q CA 0.803 56.490 55.803 -0.193 0.000 0.945 38 Q CB 0.018 28.564 28.738 -0.320 0.000 1.012 38 Q HN 0.361 nan 8.270 nan 0.000 0.515 39 Y N 0.225 120.661 120.300 0.227 0.000 2.444 39 Y HA 0.462 5.012 4.550 0.000 0.000 0.252 39 Y C 1.007 177.005 175.900 0.163 0.000 1.091 39 Y CA 0.261 58.463 58.100 0.169 0.000 1.276 39 Y CB 1.664 40.217 38.460 0.156 0.000 1.170 39 Y HN 0.241 nan 8.280 nan 0.000 0.517 40 G N -0.449 108.578 108.800 0.380 0.000 2.347 40 G HA2 0.434 4.394 3.960 0.000 0.000 0.303 40 G HA3 0.434 4.394 3.960 0.000 0.000 0.303 40 G C -1.397 173.757 174.900 0.424 0.000 1.481 40 G CA -0.687 44.619 45.100 0.343 0.000 0.914 40 G HN 0.224 nan 8.290 nan 0.000 0.638 41 A N -0.576 122.436 122.820 0.321 0.000 2.531 41 A HA 0.540 4.860 4.320 0.000 0.000 0.236 41 A C 0.429 178.296 177.584 0.471 0.000 1.062 41 A CA 0.250 52.470 52.037 0.304 0.000 0.760 41 A CB 0.463 19.525 19.000 0.103 0.000 0.995 41 A HN 1.644 nan 8.150 nan 0.000 0.501 42 V N 3.515 123.620 119.914 0.318 0.000 2.417 42 V HA 0.169 4.289 4.120 0.000 0.000 0.291 42 V C 0.672 176.862 176.094 0.160 0.000 1.024 42 V CA -0.192 62.139 62.300 0.051 0.000 0.861 42 V CB 1.095 32.853 31.823 -0.109 0.000 0.985 42 V HN 0.987 nan 8.190 nan 0.000 0.436 43 Y N 4.156 124.298 120.300 -0.263 0.000 2.206 43 Y HA 0.182 4.732 4.550 0.000 0.000 0.292 43 Y C 0.920 176.699 175.900 -0.201 0.000 1.123 43 Y CA 1.467 59.277 58.100 -0.483 0.000 1.142 43 Y CB 0.444 38.373 38.460 -0.885 0.000 1.006 43 Y HN 0.674 nan 8.280 nan 0.000 0.518 44 E N -0.074 119.876 120.200 -0.416 0.000 2.354 44 E HA 0.428 4.778 4.350 0.000 0.000 0.283 44 E C -1.950 174.535 176.600 -0.191 0.000 0.938 44 E CA -0.544 55.611 56.400 -0.408 0.000 0.777 44 E CB 1.327 30.664 29.700 -0.605 0.000 1.222 44 E HN 0.166 nan 8.360 nan 0.000 0.423 45 I N 3.667 124.174 120.570 -0.106 0.000 2.418 45 I HA 0.311 4.481 4.170 0.000 0.000 0.287 45 I C -0.800 175.332 176.117 0.025 0.000 1.008 45 I CA -0.863 60.431 61.300 -0.010 0.000 1.104 45 I CB 1.717 39.748 38.000 0.052 0.000 1.264 45 I HN 0.381 nan 8.210 nan 0.000 0.438 46 N N 6.661 125.407 118.700 0.077 0.000 2.626 46 N HA 0.258 4.998 4.740 0.000 0.000 0.242 46 N C -1.040 174.512 175.510 0.071 0.000 1.005 46 N CA -0.360 52.749 53.050 0.099 0.000 0.905 46 N CB 1.163 39.765 38.487 0.191 0.000 1.128 46 N HN 0.212 nan 8.380 nan 0.000 0.512 47 V N 3.740 123.680 119.914 0.043 0.000 2.485 47 V HA 0.089 4.209 4.120 0.000 0.000 0.287 47 V C 0.372 176.467 176.094 0.001 0.000 1.022 47 V CA -0.439 61.870 62.300 0.015 0.000 1.067 47 V CB 0.288 32.130 31.823 0.033 0.000 0.967 47 V HN 0.459 nan 8.190 nan 0.000 0.479 48 L N 7.699 128.895 121.223 -0.047 0.000 2.418 48 L HA 0.344 4.684 4.340 0.000 0.000 0.274 48 L C 0.641 177.510 176.870 -0.003 0.000 1.135 48 L CA 0.733 55.554 54.840 -0.031 0.000 0.870 48 L CB -0.012 42.001 42.059 -0.076 0.000 1.154 48 L HN 0.576 nan 8.230 nan 0.000 0.462 49 R N 1.551 122.060 120.500 0.015 0.000 2.740 49 R HA 0.342 4.682 4.340 0.000 0.000 0.282 49 R C -1.018 175.293 176.300 0.018 0.000 0.969 49 R CA -1.043 55.067 56.100 0.017 0.000 0.918 49 R CB 1.925 32.238 30.300 0.021 0.000 1.175 49 R HN 0.461 nan 8.270 nan 0.000 0.464 50 D N 1.344 121.754 120.400 0.016 0.000 2.380 50 D HA 0.096 4.736 4.640 0.000 0.000 0.230 50 D C 0.329 176.638 176.300 0.015 0.000 1.154 50 D CA -0.218 53.791 54.000 0.015 0.000 0.859 50 D CB 0.814 41.621 40.800 0.013 0.000 1.045 50 D HN 0.344 nan 8.370 nan 0.000 0.495 51 R N 1.744 122.253 120.500 0.016 0.000 2.313 51 R HA 0.007 4.347 4.340 0.000 0.000 0.199 51 R C 1.772 178.079 176.300 0.012 0.000 0.958 51 R CA 0.532 56.641 56.100 0.015 0.000 1.047 51 R CB 0.110 30.420 30.300 0.016 0.000 0.955 51 R HN 0.473 nan 8.270 nan 0.000 0.481 52 S N -0.441 115.266 115.700 0.011 0.000 2.522 52 S HA -0.006 4.464 4.470 0.000 0.000 0.227 52 S C 0.883 175.489 174.600 0.009 0.000 0.986 52 S CA 0.202 58.408 58.200 0.009 0.000 0.929 52 S CB 0.204 63.409 63.200 0.008 0.000 0.769 52 S HN 0.067 nan 8.310 nan 0.000 0.529 53 Q N 1.560 121.366 119.800 0.010 0.000 2.237 53 Q HA 0.485 4.825 4.340 0.000 0.000 0.219 53 Q C -0.862 175.144 176.000 0.010 0.000 0.999 53 Q CA -0.266 55.544 55.803 0.010 0.000 0.959 53 Q CB 0.560 29.306 28.738 0.012 0.000 1.173 53 Q HN 0.349 nan 8.270 nan 0.000 0.527 54 N N 0.752 119.458 118.700 0.010 0.000 2.533 54 N HA 0.386 5.126 4.740 0.000 0.000 0.289 54 N C -2.511 173.005 175.510 0.010 0.000 1.103 54 N CA -1.058 51.998 53.050 0.010 0.000 0.877 54 N CB 1.016 39.508 38.487 0.008 0.000 1.419 54 N HN 0.268 nan 8.380 nan 0.000 0.517 55 P HA 0.469 nan 4.420 nan 0.000 0.277 55 P C -2.710 174.598 177.300 0.013 0.000 1.276 55 P CA -1.169 61.937 63.100 0.011 0.000 0.788 55 P CB -0.370 31.336 31.700 0.011 0.000 1.114 56 P HA 0.009 nan 4.420 nan 0.000 0.261 56 P C -0.555 176.755 177.300 0.018 0.000 1.183 56 P CA 0.423 63.532 63.100 0.016 0.000 0.761 56 P CB 0.120 31.831 31.700 0.017 0.000 0.785 57 Q N 2.424 122.234 119.800 0.018 0.000 2.257 57 Q HA 0.416 4.756 4.340 0.000 0.000 0.262 57 Q C -0.395 175.617 176.000 0.020 0.000 0.997 57 Q CA -0.872 54.944 55.803 0.020 0.000 0.873 57 Q CB 1.210 29.960 28.738 0.019 0.000 1.312 57 Q HN 0.265 nan 8.270 nan 0.000 0.450 58 S N 1.431 117.145 115.700 0.024 0.000 2.546 58 S HA 0.031 4.501 4.470 0.000 0.000 0.290 58 S C 0.315 174.922 174.600 0.011 0.000 1.290 58 S CA 0.022 58.233 58.200 0.020 0.000 1.069 58 S CB 0.312 63.529 63.200 0.029 0.000 0.846 58 S HN 0.653 nan 8.310 nan 0.000 0.495 59 K N 3.380 123.783 120.400 0.005 0.000 2.546 59 K HA 0.214 4.534 4.320 0.000 0.000 0.198 59 K C 1.223 177.822 176.600 -0.001 0.000 1.028 59 K CA 0.586 56.876 56.287 0.006 0.000 1.150 59 K CB -0.371 32.136 32.500 0.012 0.000 0.876 59 K HN 0.940 nan 8.250 nan 0.000 0.508 60 G N 0.907 109.696 108.800 -0.017 0.000 2.249 60 G HA2 -0.320 3.640 3.960 0.000 0.000 0.273 60 G HA3 -0.320 3.640 3.960 0.000 0.000 0.273 60 G C 0.170 175.022 174.900 -0.079 0.000 1.036 60 G CA 0.345 45.418 45.100 -0.044 0.000 0.824 60 G HN 0.465 nan 8.290 nan 0.000 0.504 61 C N -2.594 116.647 119.300 -0.100 0.000 3.272 61 C HA 0.924 5.384 4.460 0.000 0.000 0.363 61 C C 0.305 175.154 174.990 -0.235 0.000 1.514 61 C CA -0.511 58.369 59.018 -0.229 0.000 1.185 61 C CB 1.457 29.065 27.740 -0.220 0.000 1.716 61 C HN 2.262 nan 8.230 nan 0.000 0.440 62 C N -1.145 117.912 119.300 -0.405 0.000 3.231 62 C HA 0.782 5.242 4.460 0.000 0.000 0.343 62 C C -1.769 173.014 174.990 -0.345 0.000 1.349 62 C CA -0.555 58.286 59.018 -0.294 0.000 1.209 62 C CB 0.128 27.828 27.740 -0.067 0.000 1.475 62 C HN 1.027 nan 8.230 nan 0.000 0.460 63 F N 1.159 121.124 119.950 0.025 0.000 2.443 63 F HA 0.742 5.269 4.527 0.000 0.000 0.335 63 F C 0.346 176.113 175.800 -0.054 0.000 1.104 63 F CA -0.777 57.233 58.000 0.016 0.000 1.013 63 F CB 1.857 40.884 39.000 0.046 0.000 1.136 63 F HN 0.726 nan 8.300 nan 0.000 0.470 64 V N 3.049 123.015 119.914 0.087 0.000 2.638 64 V HA 0.668 4.788 4.120 0.000 0.000 0.306 64 V C -0.911 175.091 176.094 -0.154 0.000 1.052 64 V CA -0.107 62.102 62.300 -0.152 0.000 0.885 64 V CB 2.062 33.582 31.823 -0.505 0.000 0.999 64 V HN 0.788 nan 8.190 nan 0.000 0.424 65 T N 7.689 122.126 114.554 -0.194 0.000 2.792 65 T HA 0.621 4.972 4.350 0.000 0.000 0.280 65 T C -0.723 173.871 174.700 -0.176 0.000 0.990 65 T CA 0.020 62.074 62.100 -0.076 0.000 0.960 65 T CB 0.914 69.813 68.868 0.052 0.000 0.939 65 T HN 0.448 nan 8.240 nan 0.000 0.439 66 F N 0.851 120.804 119.950 0.004 0.000 2.408 66 F HA 0.386 4.913 4.527 0.000 0.000 0.325 66 F C 1.158 176.973 175.800 0.025 0.000 1.082 66 F CA -0.780 57.254 58.000 0.056 0.000 1.032 66 F CB 0.780 39.822 39.000 0.069 0.000 1.259 66 F HN 0.636 nan 8.300 nan 0.000 0.503 67 Y N -0.268 120.194 120.300 0.270 0.000 2.263 67 Y HA -0.067 4.483 4.550 0.000 0.000 0.292 67 Y C 1.478 177.441 175.900 0.105 0.000 1.130 67 Y CA 1.146 59.326 58.100 0.133 0.000 1.179 67 Y CB -0.189 38.338 38.460 0.111 0.000 0.998 67 Y HN 0.464 nan 8.280 nan 0.000 0.532 68 T N -2.521 112.207 114.554 0.291 0.000 2.807 68 T HA 0.372 4.722 4.350 0.000 0.000 0.279 68 T C 0.580 175.328 174.700 0.080 0.000 0.993 68 T CA -0.917 61.272 62.100 0.149 0.000 0.970 68 T CB 2.141 71.076 68.868 0.111 0.000 0.950 68 T HN 0.104 nan 8.240 nan 0.000 0.441 69 R N 1.150 121.672 120.500 0.037 0.000 2.117 69 R HA -0.126 4.214 4.340 0.000 0.000 0.243 69 R C 2.364 178.628 176.300 -0.060 0.000 1.143 69 R CA 1.716 57.809 56.100 -0.011 0.000 0.968 69 R CB -0.216 30.078 30.300 -0.009 0.000 0.863 69 R HN 0.732 nan 8.270 nan 0.000 0.444 70 K N 0.603 120.983 120.400 -0.034 0.000 2.001 70 K HA -0.205 4.115 4.320 0.000 0.000 0.214 70 K C 2.068 178.604 176.600 -0.107 0.000 1.050 70 K CA 1.773 58.032 56.287 -0.048 0.000 0.934 70 K CB -0.197 32.296 32.500 -0.011 0.000 0.718 70 K HN 0.186 nan 8.250 nan 0.000 0.443 71 A N 0.985 123.735 122.820 -0.117 0.000 1.908 71 A HA -0.155 4.165 4.320 0.000 0.000 0.218 71 A C 2.345 179.514 177.584 -0.692 0.000 1.181 71 A CA 2.150 54.032 52.037 -0.258 0.000 0.627 71 A CB -0.896 18.047 19.000 -0.094 0.000 0.818 71 A HN 0.548 nan 8.150 nan 0.000 0.445 72 A N -0.274 122.123 122.820 -0.704 0.000 1.908 72 A HA -0.084 4.236 4.320 0.000 0.000 0.218 72 A C 2.194 179.524 177.584 -0.424 0.000 1.181 72 A CA 1.643 53.233 52.037 -0.744 0.000 0.627 72 A CB -0.611 18.255 19.000 -0.222 0.000 0.818 72 A HN 0.502 nan 8.150 nan 0.000 0.445 73 L N -0.985 120.081 121.223 -0.261 0.000 1.988 73 L HA -0.184 4.156 4.340 0.000 0.000 0.207 73 L C 2.561 179.319 176.870 -0.187 0.000 1.071 73 L CA 1.726 56.463 54.840 -0.172 0.000 0.744 73 L CB -0.850 41.146 42.059 -0.106 0.000 0.893 73 L HN 0.416 nan 8.230 nan 0.000 0.433 74 E N 0.424 120.517 120.200 -0.180 0.000 2.171 74 E HA -0.244 4.106 4.350 0.000 0.000 0.197 74 E C 2.219 178.623 176.600 -0.327 0.000 0.997 74 E CA 1.165 57.475 56.400 -0.150 0.000 0.810 74 E CB -0.212 29.464 29.700 -0.041 0.000 0.738 74 E HN 0.523 nan 8.360 nan 0.000 0.467 75 A N 1.196 123.728 122.820 -0.480 0.000 1.873 75 A HA -0.264 4.056 4.320 0.000 0.000 0.215 75 A C 2.166 179.503 177.584 -0.412 0.000 1.186 75 A CA 1.581 53.184 52.037 -0.722 0.000 0.616 75 A CB -0.542 18.166 19.000 -0.486 0.000 0.823 75 A HN 0.238 nan 8.150 nan 0.000 0.442 76 Q N -0.342 119.312 119.800 -0.245 0.000 2.061 76 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 76 Q C 1.968 177.929 176.000 -0.066 0.000 0.984 76 Q CA 2.161 57.900 55.803 -0.106 0.000 0.846 76 Q CB -0.267 28.411 28.738 -0.100 0.000 0.902 76 Q HN 0.691 nan 8.270 nan 0.000 0.421 77 N N -0.513 118.126 118.700 -0.102 0.000 2.166 77 N HA -0.126 4.614 4.740 0.000 0.000 0.186 77 N C 1.322 176.809 175.510 -0.038 0.000 1.019 77 N CA 1.536 54.558 53.050 -0.048 0.000 0.856 77 N CB -0.136 38.322 38.487 -0.049 0.000 0.993 77 N HN 0.381 nan 8.380 nan 0.000 0.426 78 A N -0.870 121.879 122.820 -0.119 0.000 2.123 78 A HA 0.167 4.488 4.320 0.000 0.000 0.214 78 A C 1.781 179.355 177.584 -0.016 0.000 1.152 78 A CA 0.578 52.581 52.037 -0.057 0.000 0.728 78 A CB -0.002 18.961 19.000 -0.062 0.000 0.814 78 A HN 0.254 nan 8.150 nan 0.000 0.464 79 L N -2.444 118.755 121.223 -0.040 0.000 2.526 79 L HA 0.169 4.509 4.340 0.000 0.000 0.210 79 L C 0.880 177.786 176.870 0.060 0.000 1.048 79 L CA -0.194 54.668 54.840 0.037 0.000 0.852 79 L CB -0.242 41.863 42.059 0.076 0.000 1.128 79 L HN 0.484 nan 8.230 nan 0.000 0.482 80 H N 1.710 120.778 119.070 -0.004 0.000 3.138 80 H HA 0.004 4.560 4.556 0.000 0.000 0.275 80 H C 0.400 175.738 175.328 0.017 0.000 0.997 80 H CA 0.557 56.612 56.048 0.012 0.000 1.460 80 H CB -0.206 29.561 29.762 0.008 0.000 1.524 80 H HN 0.172 nan 8.280 nan 0.000 0.532 81 N N 3.057 121.476 118.700 -0.468 0.000 2.753 81 N HA -0.224 4.516 4.740 0.000 0.000 0.251 81 N C 0.160 175.607 175.510 -0.106 0.000 1.097 81 N CA 0.868 53.742 53.050 -0.294 0.000 0.786 81 N CB -0.295 37.999 38.487 -0.321 0.000 1.137 81 N HN 0.550 nan 8.380 nan 0.000 0.566 82 M N -0.586 118.979 119.600 -0.057 0.000 2.740 82 M HA 0.179 4.659 4.480 0.000 0.000 0.253 82 M C 0.713 177.012 176.300 -0.001 0.000 1.341 82 M CA 0.837 56.131 55.300 -0.010 0.000 1.176 82 M CB -0.051 32.560 32.600 0.019 0.000 1.310 82 M HN 0.089 nan 8.290 nan 0.000 0.531 83 K N 1.185 121.584 120.400 -0.001 0.000 2.324 83 K HA 0.582 4.902 4.320 0.000 0.000 0.253 83 K C -1.534 175.052 176.600 -0.023 0.000 0.932 83 K CA -0.312 55.979 56.287 0.007 0.000 0.799 83 K CB 2.662 35.188 32.500 0.044 0.000 1.154 83 K HN -0.146 nan 8.250 nan 0.000 0.425 84 V N 5.287 125.181 119.914 -0.033 0.000 2.378 84 V HA 0.284 4.404 4.120 0.000 0.000 0.288 84 V C -0.340 175.705 176.094 -0.082 0.000 1.016 84 V CA -1.078 61.184 62.300 -0.063 0.000 0.840 84 V CB 1.076 32.859 31.823 -0.067 0.000 0.994 84 V HN 0.687 nan 8.190 nan 0.000 0.431 85 L N 6.919 128.054 121.223 -0.147 0.000 2.464 85 L HA 0.395 4.735 4.340 0.000 0.000 0.264 85 L C -2.077 174.699 176.870 -0.157 0.000 1.199 85 L CA -1.960 52.753 54.840 -0.212 0.000 0.818 85 L CB -0.238 41.503 42.059 -0.531 0.000 1.102 85 L HN 0.399 nan 8.230 nan 0.000 0.473 86 P HA 0.223 nan 4.420 nan 0.000 0.267 86 P C 0.670 177.933 177.300 -0.062 0.000 1.205 86 P CA 0.864 63.952 63.100 -0.021 0.000 0.765 86 P CB 0.613 32.372 31.700 0.097 0.000 0.828 87 G N 2.007 110.759 108.800 -0.080 0.000 2.253 87 G HA2 -0.242 3.718 3.960 0.000 0.000 0.251 87 G HA3 -0.242 3.718 3.960 0.000 0.000 0.251 87 G C 0.293 175.112 174.900 -0.136 0.000 0.998 87 G CA -0.272 44.774 45.100 -0.089 0.000 0.621 87 G HN 0.389 nan 8.290 nan 0.000 0.524 88 M N -0.035 119.479 119.600 -0.143 0.000 2.226 88 M HA 0.427 4.907 4.480 0.000 0.000 0.324 88 M C 1.139 177.316 176.300 -0.203 0.000 1.112 88 M CA 0.363 55.605 55.300 -0.097 0.000 1.176 88 M CB 0.387 32.924 32.600 -0.105 0.000 1.430 88 M HN 0.231 nan 8.290 nan 0.000 0.462 89 H N -0.753 118.251 119.070 -0.110 0.000 2.652 89 H HA 0.278 4.834 4.556 0.000 0.000 0.274 89 H C -0.567 174.448 175.328 -0.522 0.000 1.021 89 H CA 0.244 56.138 56.048 -0.258 0.000 1.187 89 H CB 0.374 29.991 29.762 -0.241 0.000 1.505 89 H HN 0.410 nan 8.280 nan 0.000 0.530 90 H N -0.677 118.412 119.070 0.031 0.000 2.996 90 H HA 0.205 4.762 4.556 0.000 0.000 0.368 90 H C -2.590 172.709 175.328 -0.048 0.000 1.185 90 H CA -1.960 54.084 56.048 -0.006 0.000 1.160 90 H CB 2.093 31.858 29.762 0.005 0.000 1.820 90 H HN 0.012 nan 8.280 nan 0.000 0.547 91 P HA 0.064 nan 4.420 nan 0.000 0.271 91 P C 0.568 177.851 177.300 -0.028 0.000 1.233 91 P CA -0.141 62.948 63.100 -0.019 0.000 0.789 91 P CB 1.055 32.720 31.700 -0.058 0.000 0.951 92 I N 1.261 121.805 120.570 -0.044 0.000 2.880 92 I HA -0.110 4.060 4.170 0.000 0.000 0.296 92 I C 1.128 177.236 176.117 -0.015 0.000 1.220 92 I CA 0.839 62.124 61.300 -0.024 0.000 1.435 92 I CB -0.021 37.988 38.000 0.015 0.000 1.339 92 I HN 0.176 nan 8.210 nan 0.000 0.583 93 Q N 7.530 127.364 119.800 0.057 0.000 2.325 93 Q HA 0.579 4.919 4.340 0.000 0.000 0.262 93 Q C -0.744 175.425 176.000 0.281 0.000 0.968 93 Q CA -0.290 55.648 55.803 0.224 0.000 0.877 93 Q CB 2.269 31.130 28.738 0.205 0.000 1.253 93 Q HN 0.596 nan 8.270 nan 0.000 0.448 94 M N 3.281 123.165 119.600 0.472 0.000 2.271 94 M HA 0.466 4.946 4.480 0.000 0.000 0.285 94 M C -1.865 174.440 176.300 0.009 0.000 1.059 94 M CA -0.283 55.124 55.300 0.180 0.000 0.940 94 M CB 1.907 34.594 32.600 0.146 0.000 1.636 94 M HN 0.620 nan 8.290 nan 0.000 0.460 95 K N 3.190 123.626 120.400 0.060 0.000 2.685 95 K HA 0.582 4.902 4.320 0.000 0.000 0.290 95 K C -3.372 173.279 176.600 0.087 0.000 1.018 95 K CA -1.658 54.632 56.287 0.004 0.000 0.860 95 K CB 0.671 33.139 32.500 -0.054 0.000 1.498 95 K HN 0.231 nan 8.250 nan 0.000 0.390 96 P HA -0.052 nan 4.420 nan 0.000 0.263 96 P C -0.696 176.664 177.300 0.099 0.000 1.175 96 P CA 0.298 63.435 63.100 0.061 0.000 0.761 96 P CB 0.446 32.156 31.700 0.017 0.000 0.794 97 A N 3.090 125.982 122.820 0.120 0.000 2.462 97 A HA 0.048 4.368 4.320 0.000 0.000 0.243 97 A C 1.341 178.955 177.584 0.049 0.000 1.076 97 A CA -0.100 52.035 52.037 0.163 0.000 0.773 97 A CB -0.120 18.929 19.000 0.081 0.000 1.010 97 A HN 0.521 nan 8.150 nan 0.000 0.493 98 D N 1.066 121.493 120.400 0.046 0.000 2.170 98 D HA -0.142 4.498 4.640 0.000 0.000 0.193 98 D C 1.684 177.967 176.300 -0.028 0.000 1.004 98 D CA 1.969 55.965 54.000 -0.007 0.000 0.860 98 D CB -0.513 40.274 40.800 -0.021 0.000 0.931 98 D HN 0.749 nan 8.370 nan 0.000 0.448 99 S N 0.000 115.666 115.700 -0.057 0.000 2.498 99 S HA 0.000 4.470 4.470 0.000 0.000 0.327 99 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 99 S CB 0.000 63.087 63.200 -0.189 0.000 0.593 99 S HN 0.000 nan 8.310 nan 0.000 0.517