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 2it9_1_D DATA FIRST_RESID 2 DATA SEQUENCE IKKEGPGWRI IFDSSRDNFS TLIGGETWAI ELDKSEWKIL VEVVXELCDQ DATA SEQUENCE YKLVKEQLXG DEDITLELER RPWLAILNGD QYGWNLRLIL SASGLFNRGA DATA SEQUENCE EVYWPRHVTN NVVNAXRSXW D 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.159 176.117 0.070 0.000 1.063 2 I CA 0.000 61.355 61.300 0.091 0.000 1.566 2 I CB 0.000 38.102 38.000 0.170 0.000 1.214 3 K N 5.257 125.682 120.400 0.041 0.000 2.422 3 K HA 0.712 5.032 4.320 -0.001 0.000 0.251 3 K C -1.338 175.273 176.600 0.018 0.000 0.933 3 K CA -0.695 55.603 56.287 0.018 0.000 0.798 3 K CB 2.655 35.143 32.500 -0.021 0.000 1.238 3 K HN 0.625 nan 8.250 nan 0.000 0.428 4 K N 2.879 123.294 120.400 0.024 0.000 2.427 4 K HA 0.281 4.601 4.320 -0.001 0.000 0.252 4 K C -1.362 175.087 176.600 -0.252 0.000 0.931 4 K CA -0.723 55.580 56.287 0.027 0.000 0.793 4 K CB 2.137 34.783 32.500 0.244 0.000 1.211 4 K HN 0.788 nan 8.250 nan 0.000 0.426 5 E N 0.738 120.578 120.200 -0.600 0.000 2.416 5 E HA 0.710 5.059 4.350 -0.001 0.000 0.280 5 E C -0.904 174.947 176.600 -1.248 0.000 1.055 5 E CA -1.342 54.305 56.400 -1.256 0.000 0.825 5 E CB 1.863 31.180 29.700 -0.639 0.000 1.312 5 E HN 0.618 nan 8.360 nan 0.000 0.452 6 G N 0.126 107.963 108.800 -1.605 0.000 2.606 6 G HA2 0.510 4.469 3.960 -0.001 0.000 0.300 6 G HA3 0.510 4.469 3.960 -0.001 0.000 0.300 6 G C -3.058 171.513 174.900 -0.548 0.000 1.360 6 G CA -1.267 43.402 45.100 -0.719 0.000 0.783 6 G HN 0.340 nan 8.290 nan 0.000 0.484 7 P HA 0.265 nan 4.420 nan 0.000 0.258 7 P C 0.919 178.266 177.300 0.078 0.000 1.187 7 P CA 2.100 65.178 63.100 -0.036 0.000 0.767 7 P CB 0.617 32.333 31.700 0.027 0.000 0.770 8 G N 1.965 110.780 108.800 0.026 0.000 2.176 8 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.253 8 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.253 8 G C -0.357 174.689 174.900 0.243 0.000 0.979 8 G CA -0.082 45.096 45.100 0.131 0.000 0.641 8 G HN 0.620 nan 8.290 nan 0.000 0.530 9 W N -0.630 120.646 121.300 -0.039 0.000 3.059 9 W HA 0.773 5.433 4.660 -0.001 0.000 0.329 9 W C -0.596 175.903 176.519 -0.033 0.000 1.246 9 W CA -0.650 56.683 57.345 -0.020 0.000 1.190 9 W CB 0.430 29.794 29.460 -0.160 0.000 1.423 9 W HN 0.838 nan 8.180 nan 0.000 0.571 10 R N 1.239 121.825 120.500 0.143 0.000 2.664 10 R HA 0.805 5.145 4.340 -0.001 0.000 0.266 10 R C -2.124 174.337 176.300 0.269 0.000 1.046 10 R CA -1.010 55.073 56.100 -0.027 0.000 0.885 10 R CB 1.690 31.900 30.300 -0.149 0.000 1.254 10 R HN 0.525 nan 8.270 nan 0.000 0.465 11 I N 2.848 123.546 120.570 0.213 0.000 2.548 11 I HA 0.462 4.632 4.170 -0.001 0.000 0.287 11 I C -0.776 175.396 176.117 0.091 0.000 1.103 11 I CA -0.878 60.552 61.300 0.217 0.000 1.049 11 I CB 2.226 40.405 38.000 0.299 0.000 1.232 11 I HN 0.478 nan 8.210 nan 0.000 0.429 12 I N 5.643 126.244 120.570 0.051 0.000 2.499 12 I HA 0.391 4.561 4.170 -0.001 0.000 0.288 12 I C -1.272 174.872 176.117 0.045 0.000 1.048 12 I CA -0.649 60.672 61.300 0.035 0.000 1.062 12 I CB 2.493 40.502 38.000 0.016 0.000 1.238 12 I HN 0.375 nan 8.210 nan 0.000 0.426 13 F N 5.879 125.763 119.950 -0.110 0.000 2.444 13 F HA 0.472 4.998 4.527 -0.001 0.000 0.342 13 F C -0.550 175.213 175.800 -0.062 0.000 1.121 13 F CA -0.570 57.355 58.000 -0.126 0.000 0.997 13 F CB 1.179 40.082 39.000 -0.161 0.000 1.130 13 F HN 0.347 nan 8.300 nan 0.000 0.454 14 D N 3.347 123.287 120.400 -0.767 0.000 2.461 14 D HA 0.148 4.787 4.640 -0.001 0.000 0.240 14 D C 0.734 176.490 176.300 -0.906 0.000 1.094 14 D CA -0.080 53.561 54.000 -0.598 0.000 0.868 14 D CB 1.478 42.103 40.800 -0.292 0.000 1.062 14 D HN 0.548 nan 8.370 nan 0.000 0.530 15 S N 1.665 116.884 115.700 -0.803 0.000 2.469 15 S HA -0.178 4.292 4.470 -0.001 0.000 0.238 15 S C 1.704 176.162 174.600 -0.237 0.000 0.998 15 S CA 1.052 58.952 58.200 -0.500 0.000 0.957 15 S CB -0.318 62.818 63.200 -0.107 0.000 0.764 15 S HN 0.364 nan 8.310 nan 0.000 0.514 16 S N 0.793 116.370 115.700 -0.205 0.000 2.561 16 S HA 0.162 4.631 4.470 -0.001 0.000 0.225 16 S C 0.687 175.228 174.600 -0.098 0.000 0.977 16 S CA -0.523 57.609 58.200 -0.114 0.000 0.926 16 S CB -0.293 62.854 63.200 -0.087 0.000 0.769 16 S HN 0.504 nan 8.310 nan 0.000 0.533 17 R N 0.931 121.350 120.500 -0.136 0.000 2.407 17 R HA 0.387 4.727 4.340 -0.001 0.000 0.303 17 R C -0.482 175.781 176.300 -0.061 0.000 0.981 17 R CA -0.467 55.585 56.100 -0.081 0.000 0.905 17 R CB 0.998 31.257 30.300 -0.068 0.000 1.099 17 R HN 0.138 nan 8.270 nan 0.000 0.459 18 D N 0.496 120.874 120.400 -0.037 0.000 2.305 18 D HA -0.068 4.572 4.640 -0.001 0.000 0.206 18 D C 0.741 177.008 176.300 -0.055 0.000 0.974 18 D CA 1.024 55.006 54.000 -0.030 0.000 0.871 18 D CB 0.306 41.091 40.800 -0.026 0.000 0.947 18 D HN 0.392 nan 8.370 nan 0.000 0.516 19 N N -0.462 118.183 118.700 -0.092 0.000 2.784 19 N HA 0.019 4.759 4.740 -0.001 0.000 0.227 19 N C -0.563 174.782 175.510 -0.274 0.000 1.109 19 N CA 0.030 52.930 53.050 -0.249 0.000 1.184 19 N CB -0.221 38.063 38.487 -0.339 0.000 1.554 19 N HN -0.177 nan 8.380 nan 0.000 0.589 20 F N 1.994 121.977 119.950 0.055 0.000 2.626 20 F HA 0.256 4.782 4.527 -0.001 0.000 0.353 20 F C 1.445 177.275 175.800 0.050 0.000 1.230 20 F CA -0.357 57.686 58.000 0.073 0.000 1.298 20 F CB -0.151 38.889 39.000 0.066 0.000 1.670 20 F HN 0.196 nan 8.300 nan 0.000 0.633 21 S N -2.022 113.770 115.700 0.154 0.000 2.558 21 S HA 0.098 4.568 4.470 -0.001 0.000 0.217 21 S C 0.736 175.369 174.600 0.055 0.000 0.975 21 S CA -0.060 58.156 58.200 0.026 0.000 0.912 21 S CB -0.203 62.982 63.200 -0.025 0.000 0.776 21 S HN 0.268 nan 8.310 nan 0.000 0.526 22 T N 2.344 117.004 114.554 0.176 0.000 2.829 22 T HA 0.617 4.966 4.350 -0.001 0.000 0.280 22 T C -1.056 173.733 174.700 0.148 0.000 0.999 22 T CA -0.626 61.544 62.100 0.117 0.000 0.983 22 T CB 1.901 70.751 68.868 -0.031 0.000 0.968 22 T HN 0.353 nan 8.240 nan 0.000 0.446 23 L N 5.118 126.405 121.223 0.106 0.000 2.341 23 L HA 0.773 5.113 4.340 -0.001 0.000 0.278 23 L C -1.005 175.997 176.870 0.221 0.000 1.005 23 L CA -1.072 53.866 54.840 0.163 0.000 0.818 23 L CB 0.806 42.930 42.059 0.109 0.000 1.259 23 L HN 0.737 nan 8.230 nan 0.000 0.418 24 I N 1.733 122.513 120.570 0.350 0.000 2.530 24 I HA 0.970 5.139 4.170 -0.001 0.000 0.297 24 I C -0.175 176.175 176.117 0.388 0.000 1.011 24 I CA -0.492 61.103 61.300 0.492 0.000 1.107 24 I CB 1.890 40.331 38.000 0.734 0.000 1.285 24 I HN 0.617 nan 8.210 nan 0.000 0.436 25 G N 2.522 111.455 108.800 0.221 0.000 2.690 25 G HA2 0.713 4.673 3.960 -0.001 0.000 0.293 25 G HA3 0.713 4.673 3.960 -0.001 0.000 0.293 25 G C -0.958 173.564 174.900 -0.629 0.000 1.399 25 G CA -0.509 44.355 45.100 -0.394 0.000 0.890 25 G HN 1.003 nan 8.290 nan 0.000 0.485 26 G N -0.735 107.082 108.800 -1.639 0.000 3.119 26 G HA2 0.480 4.440 3.960 -0.001 0.000 0.206 26 G HA3 0.480 4.440 3.960 -0.001 0.000 0.206 26 G C 0.512 175.092 174.900 -0.533 0.000 1.313 26 G CA 0.156 44.702 45.100 -0.923 0.000 1.010 26 G HN 0.587 nan 8.290 nan 0.000 0.578 27 E N -0.764 119.286 120.200 -0.251 0.000 2.072 27 E HA -0.069 4.281 4.350 -0.001 0.000 0.190 27 E C 2.258 178.795 176.600 -0.104 0.000 0.982 27 E CA 2.124 58.462 56.400 -0.104 0.000 0.803 27 E CB -0.146 29.566 29.700 0.021 0.000 0.755 27 E HN 0.438 nan 8.360 nan 0.000 0.453 28 T N -1.968 112.544 114.554 -0.069 0.000 3.129 28 T HA 0.208 4.558 4.350 -0.001 0.000 0.267 28 T C 0.037 174.829 174.700 0.152 0.000 1.018 28 T CA -0.524 61.612 62.100 0.061 0.000 0.903 28 T CB -0.357 68.602 68.868 0.151 0.000 1.067 28 T HN 0.319 nan 8.240 nan 0.000 0.549 29 W N -0.393 120.927 121.300 0.035 0.000 3.137 29 W HA 0.764 5.424 4.660 -0.000 0.000 0.324 29 W C -2.099 174.440 176.519 0.034 0.000 1.253 29 W CA -1.866 55.490 57.345 0.018 0.000 1.183 29 W CB 1.142 30.597 29.460 -0.008 0.000 1.424 29 W HN 0.124 nan 8.180 nan 0.000 0.566 30 A N 2.972 126.012 122.820 0.366 0.000 2.566 30 A HA 0.797 5.117 4.320 -0.001 0.000 0.297 30 A C -1.405 176.382 177.584 0.338 0.000 1.059 30 A CA -0.890 51.330 52.037 0.304 0.000 0.691 30 A CB 1.571 20.632 19.000 0.101 0.000 1.282 30 A HN 1.022 nan 8.150 nan 0.000 0.401 31 I N -1.501 119.283 120.570 0.357 0.000 2.730 31 I HA 0.731 4.900 4.170 -0.001 0.000 0.298 31 I C -0.523 175.720 176.117 0.210 0.000 1.089 31 I CA -0.711 60.719 61.300 0.216 0.000 1.041 31 I CB 2.219 40.322 38.000 0.172 0.000 1.235 31 I HN 0.631 nan 8.210 nan 0.000 0.423 32 E N 4.884 125.151 120.200 0.112 0.000 2.277 32 E HA 0.674 5.024 4.350 -0.001 0.000 0.274 32 E C -1.239 175.511 176.600 0.250 0.000 1.022 32 E CA -0.791 55.706 56.400 0.161 0.000 0.853 32 E CB 2.411 32.169 29.700 0.096 0.000 1.086 32 E HN 0.459 nan 8.360 nan 0.000 0.397 33 L N 1.987 123.456 121.223 0.409 0.000 2.381 33 L HA 0.326 4.665 4.340 -0.001 0.000 0.268 33 L C -0.291 176.891 176.870 0.521 0.000 0.997 33 L CA -1.241 53.910 54.840 0.518 0.000 0.818 33 L CB 1.679 44.083 42.059 0.575 0.000 1.310 33 L HN 0.603 nan 8.230 nan 0.000 0.416 34 D N 0.442 121.114 120.400 0.454 0.000 2.377 34 D HA 0.101 4.741 4.640 -0.001 0.000 0.245 34 D C 0.812 177.288 176.300 0.294 0.000 1.196 34 D CA -0.583 53.534 54.000 0.194 0.000 0.962 34 D CB 0.921 41.673 40.800 -0.079 0.000 1.127 34 D HN 0.110 nan 8.370 nan 0.000 0.471 35 K N -0.261 120.276 120.400 0.228 0.000 2.057 35 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 35 K C 2.303 179.095 176.600 0.320 0.000 1.049 35 K CA 1.628 58.096 56.287 0.301 0.000 0.931 35 K CB -1.131 31.497 32.500 0.213 0.000 0.714 35 K HN 0.670 nan 8.250 nan 0.000 0.440 36 S N 1.024 116.858 115.700 0.224 0.000 2.368 36 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 36 S C 1.981 176.753 174.600 0.287 0.000 1.029 36 S CA 1.358 59.682 58.200 0.206 0.000 0.988 36 S CB -0.399 62.872 63.200 0.119 0.000 0.838 36 S HN 0.591 nan 8.310 nan 0.000 0.462 37 E N 0.602 121.000 120.200 0.330 0.000 2.058 37 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 37 E C 1.805 178.815 176.600 0.684 0.000 0.997 37 E CA 1.317 58.009 56.400 0.487 0.000 0.801 37 E CB -0.333 29.600 29.700 0.389 0.000 0.746 37 E HN 0.782 nan 8.360 nan 0.000 0.450 38 W N 2.185 123.728 121.300 0.404 0.000 2.333 38 W HA -0.228 4.432 4.660 -0.001 0.000 0.316 38 W C 1.623 178.307 176.519 0.274 0.000 1.215 38 W CA 1.351 58.901 57.345 0.342 0.000 1.278 38 W CB -0.076 29.566 29.460 0.304 0.000 1.154 38 W HN -0.047 nan 8.180 nan 0.000 0.486 39 K N 0.198 120.695 120.400 0.162 0.000 2.057 39 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 39 K C 1.967 178.540 176.600 -0.045 0.000 1.049 39 K CA 2.034 58.391 56.287 0.117 0.000 0.931 39 K CB -0.500 32.205 32.500 0.341 0.000 0.714 39 K HN 0.249 nan 8.250 nan 0.000 0.440 40 I N 0.930 121.549 120.570 0.082 0.000 2.252 40 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 40 I C 2.346 178.367 176.117 -0.160 0.000 1.102 40 I CA 0.584 61.919 61.300 0.060 0.000 1.385 40 I CB -0.229 37.929 38.000 0.265 0.000 1.064 40 I HN 0.112 nan 8.210 nan 0.000 0.414 41 L N 0.673 121.723 121.223 -0.289 0.000 1.989 41 L HA -0.171 4.168 4.340 -0.001 0.000 0.211 41 L C 2.442 178.926 176.870 -0.644 0.000 1.071 41 L CA 1.860 56.239 54.840 -0.768 0.000 0.749 41 L CB -0.566 41.005 42.059 -0.814 0.000 0.890 41 L HN -0.025 nan 8.230 nan 0.000 0.431 42 V N -0.049 119.403 119.914 -0.769 0.000 2.332 42 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 42 V C 2.541 178.206 176.094 -0.716 0.000 1.055 42 V CA 2.210 63.995 62.300 -0.858 0.000 1.038 42 V CB -0.741 30.342 31.823 -1.234 0.000 0.651 42 V HN 0.534 nan 8.190 nan 0.000 0.450 43 E N -0.334 119.474 120.200 -0.652 0.000 2.106 43 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 43 E C 2.242 178.650 176.600 -0.320 0.000 0.984 43 E CA 1.307 57.427 56.400 -0.467 0.000 0.806 43 E CB -0.176 29.335 29.700 -0.315 0.000 0.750 43 E HN 0.459 nan 8.360 nan 0.000 0.458 44 V N 1.289 121.026 119.914 -0.295 0.000 2.307 44 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 44 V C 1.536 177.485 176.094 -0.241 0.000 1.045 44 V CA 0.836 63.000 62.300 -0.227 0.000 1.024 44 V CB -0.232 31.462 31.823 -0.215 0.000 0.651 44 V HN 0.023 nan 8.190 nan 0.000 0.449 48 L N 0.882 121.982 121.223 -0.204 0.000 2.046 48 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 48 L C 2.513 179.183 176.870 -0.334 0.000 1.077 48 L CA 1.608 56.290 54.840 -0.263 0.000 0.747 48 L CB -0.485 41.388 42.059 -0.310 0.000 0.896 48 L HN 0.474 nan 8.230 nan 0.000 0.432 49 C N 0.416 119.517 119.300 -0.332 0.000 2.413 49 C HA -0.200 4.260 4.460 -0.001 0.000 0.276 49 C C 2.480 177.407 174.990 -0.105 0.000 1.236 49 C CA 1.357 60.221 59.018 -0.257 0.000 1.735 49 C CB -0.743 26.938 27.740 -0.099 0.000 2.031 49 C HN 0.546 nan 8.230 nan 0.000 0.474 50 D N -0.145 120.191 120.400 -0.107 0.000 2.117 50 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 50 D C 2.369 178.618 176.300 -0.085 0.000 0.987 50 D CA 1.292 55.244 54.000 -0.079 0.000 0.829 50 D CB -0.586 40.164 40.800 -0.083 0.000 0.961 50 D HN 0.678 nan 8.370 nan 0.000 0.460 51 Q N -0.644 119.094 119.800 -0.103 0.000 2.020 51 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 51 Q C 2.147 178.084 176.000 -0.104 0.000 0.982 51 Q CA 1.166 56.909 55.803 -0.100 0.000 0.838 51 Q CB -0.336 28.341 28.738 -0.102 0.000 0.899 51 Q HN 0.403 nan 8.270 nan 0.000 0.423 52 Y N 1.799 121.950 120.300 -0.250 0.000 2.151 52 Y HA -0.274 4.275 4.550 -0.001 0.000 0.284 52 Y C 1.888 177.688 175.900 -0.167 0.000 1.166 52 Y CA 1.732 59.673 58.100 -0.264 0.000 1.163 52 Y CB 0.006 38.173 38.460 -0.487 0.000 0.974 52 Y HN -0.089 nan 8.280 nan 0.000 0.511 53 K N -0.101 120.191 120.400 -0.181 0.000 2.147 53 K HA -0.170 4.150 4.320 -0.001 0.000 0.205 53 K C 2.374 178.845 176.600 -0.215 0.000 1.049 53 K CA 1.495 57.660 56.287 -0.202 0.000 0.936 53 K CB -0.619 31.856 32.500 -0.042 0.000 0.722 53 K HN 0.420 nan 8.250 nan 0.000 0.446 54 L N 0.902 122.024 121.223 -0.169 0.000 2.131 54 L HA -0.071 4.269 4.340 -0.001 0.000 0.210 54 L C 2.429 179.202 176.870 -0.163 0.000 1.092 54 L CA 2.131 56.889 54.840 -0.137 0.000 0.759 54 L CB -1.403 40.594 42.059 -0.103 0.000 0.903 54 L HN 0.241 nan 8.230 nan 0.000 0.435 55 V N -3.982 115.799 119.914 -0.221 0.000 3.621 55 V HA 0.072 4.191 4.120 -0.001 0.000 0.263 55 V C 2.298 178.223 176.094 -0.282 0.000 1.272 55 V CA 0.942 63.116 62.300 -0.211 0.000 1.080 55 V CB -0.388 31.335 31.823 -0.168 0.000 0.816 55 V HN 0.678 nan 8.190 nan 0.000 0.451 56 K N 0.944 121.063 120.400 -0.469 0.000 2.077 56 K HA -0.282 4.038 4.320 -0.001 0.000 0.213 56 K C 2.012 178.438 176.600 -0.290 0.000 1.051 56 K CA 2.546 58.514 56.287 -0.533 0.000 0.929 56 K CB -0.184 31.888 32.500 -0.713 0.000 0.715 56 K HN 0.519 nan 8.250 nan 0.000 0.451 57 E N 0.153 120.224 120.200 -0.215 0.000 2.347 57 E HA -0.116 4.234 4.350 -0.001 0.000 0.196 57 E C 1.930 178.460 176.600 -0.117 0.000 1.008 57 E CA 0.668 56.982 56.400 -0.143 0.000 0.852 57 E CB 0.122 29.759 29.700 -0.106 0.000 0.783 57 E HN 0.464 nan 8.360 nan 0.000 0.505 58 Q N 0.021 119.748 119.800 -0.121 0.000 2.389 58 Q HA 0.116 4.456 4.340 -0.001 0.000 0.204 58 Q C 1.390 177.338 176.000 -0.087 0.000 0.944 58 Q CA 0.094 55.842 55.803 -0.091 0.000 0.908 58 Q CB 0.135 28.823 28.738 -0.083 0.000 1.002 58 Q HN 0.304 nan 8.270 nan 0.000 0.493 62 D N 0.763 121.243 120.400 0.133 0.000 2.319 62 D HA 0.083 4.722 4.640 -0.001 0.000 0.230 62 D C 0.646 177.003 176.300 0.094 0.000 1.094 62 D CA 0.016 54.108 54.000 0.153 0.000 0.856 62 D CB -0.062 40.822 40.800 0.139 0.000 0.915 62 D HN 0.573 nan 8.370 nan 0.000 0.517 63 E N 0.671 120.904 120.200 0.055 0.000 2.568 63 E HA -0.061 4.289 4.350 -0.001 0.000 0.262 63 E C -0.722 175.908 176.600 0.050 0.000 0.961 63 E CA 0.088 56.511 56.400 0.038 0.000 0.945 63 E CB 0.399 30.106 29.700 0.012 0.000 0.924 63 E HN 0.047 nan 8.360 nan 0.000 0.467 64 D N 3.612 124.044 120.400 0.053 0.000 2.193 64 D HA 0.396 5.035 4.640 -0.001 0.000 0.249 64 D C -0.440 175.893 176.300 0.055 0.000 1.034 64 D CA -0.314 53.726 54.000 0.067 0.000 0.902 64 D CB 1.267 42.106 40.800 0.067 0.000 1.182 64 D HN 0.434 nan 8.370 nan 0.000 0.436 65 I N 0.223 120.837 120.570 0.074 0.000 2.545 65 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 65 I C -1.130 175.021 176.117 0.056 0.000 1.040 65 I CA -0.194 61.141 61.300 0.059 0.000 1.068 65 I CB 1.638 39.681 38.000 0.072 0.000 1.251 65 I HN 0.138 nan 8.210 nan 0.000 0.424 66 T N 7.872 122.445 114.554 0.031 0.000 2.841 66 T HA 0.552 4.902 4.350 -0.001 0.000 0.285 66 T C -0.691 174.008 174.700 -0.001 0.000 0.991 66 T CA -0.443 61.670 62.100 0.022 0.000 0.966 66 T CB 1.357 70.242 68.868 0.028 0.000 0.962 66 T HN 0.357 nan 8.240 nan 0.000 0.438 67 L N 3.042 124.252 121.223 -0.021 0.000 2.356 67 L HA 0.546 4.886 4.340 -0.001 0.000 0.277 67 L C -0.131 176.721 176.870 -0.029 0.000 0.996 67 L CA -0.721 54.096 54.840 -0.038 0.000 0.822 67 L CB 1.944 43.957 42.059 -0.077 0.000 1.256 67 L HN 0.606 nan 8.230 nan 0.000 0.413 68 E N 4.169 124.359 120.200 -0.017 0.000 2.235 68 E HA 0.417 4.767 4.350 -0.001 0.000 0.252 68 E C -1.392 175.204 176.600 -0.005 0.000 0.886 68 E CA -0.705 55.694 56.400 -0.003 0.000 0.767 68 E CB 2.706 32.412 29.700 0.009 0.000 1.205 68 E HN 0.176 nan 8.360 nan 0.000 0.421 69 L N 2.706 123.925 121.223 -0.006 0.000 2.325 69 L HA 0.368 4.708 4.340 -0.001 0.000 0.281 69 L C -0.762 176.125 176.870 0.027 0.000 1.004 69 L CA -0.449 54.389 54.840 -0.004 0.000 0.823 69 L CB 1.548 43.587 42.059 -0.033 0.000 1.236 69 L HN 0.470 nan 8.230 nan 0.000 0.415 70 E N 4.978 125.199 120.200 0.036 0.000 2.134 70 E HA 0.458 4.808 4.350 -0.001 0.000 0.278 70 E C -0.884 175.756 176.600 0.067 0.000 0.959 70 E CA -0.554 55.884 56.400 0.063 0.000 0.783 70 E CB 0.808 30.538 29.700 0.050 0.000 1.095 70 E HN 0.576 nan 8.360 nan 0.000 0.399 71 R N 4.533 125.098 120.500 0.108 0.000 2.545 71 R HA 0.194 4.533 4.340 -0.001 0.000 0.289 71 R C -0.670 175.724 176.300 0.157 0.000 1.327 71 R CA -0.669 55.495 56.100 0.108 0.000 1.040 71 R CB 0.733 31.087 30.300 0.090 0.000 1.176 71 R HN 0.546 nan 8.270 nan 0.000 0.518 72 R N 4.482 125.044 120.500 0.102 0.000 2.523 72 R HA 0.004 4.343 4.340 -0.001 0.000 0.281 72 R C -1.521 174.829 176.300 0.083 0.000 0.969 72 R CA -0.522 55.623 56.100 0.076 0.000 1.093 72 R CB 0.627 30.959 30.300 0.054 0.000 0.917 72 R HN 0.402 nan 8.270 nan 0.000 0.408 73 P HA 0.046 nan 4.420 nan 0.000 0.256 73 P C -1.129 176.033 177.300 -0.231 0.000 1.384 73 P CA 0.076 63.093 63.100 -0.138 0.000 0.879 73 P CB 0.132 31.682 31.700 -0.249 0.000 1.403 74 W N 0.335 121.656 121.300 0.035 0.000 2.627 74 W HA 0.512 5.172 4.660 -0.001 0.000 0.339 74 W C -0.511 176.015 176.519 0.011 0.000 1.058 74 W CA -1.013 56.346 57.345 0.024 0.000 1.223 74 W CB 1.534 31.006 29.460 0.021 0.000 1.389 74 W HN -0.249 nan 8.180 nan 0.000 0.541 75 L N 3.280 124.680 121.223 0.295 0.000 2.343 75 L HA 0.827 5.167 4.340 -0.001 0.000 0.278 75 L C -0.641 176.337 176.870 0.181 0.000 0.996 75 L CA -0.802 54.143 54.840 0.174 0.000 0.831 75 L CB 0.826 42.947 42.059 0.103 0.000 1.232 75 L HN 0.448 nan 8.230 nan 0.000 0.413 76 A N 6.500 129.387 122.820 0.112 0.000 2.303 76 A HA 0.819 5.139 4.320 -0.001 0.000 0.320 76 A C -0.823 176.782 177.584 0.036 0.000 1.192 76 A CA -0.395 51.678 52.037 0.059 0.000 0.821 76 A CB 0.500 19.488 19.000 -0.018 0.000 1.188 76 A HN 0.679 nan 8.150 nan 0.000 0.492 77 I N 3.352 123.955 120.570 0.055 0.000 2.411 77 I HA 0.307 4.477 4.170 -0.001 0.000 0.284 77 I C -0.505 175.651 176.117 0.065 0.000 1.012 77 I CA -0.296 61.033 61.300 0.050 0.000 1.119 77 I CB 1.588 39.629 38.000 0.068 0.000 1.261 77 I HN 0.652 nan 8.210 nan 0.000 0.448 78 L N 7.585 128.809 121.223 0.002 0.000 2.275 78 L HA 0.523 4.863 4.340 -0.001 0.000 0.288 78 L C -0.634 176.250 176.870 0.025 0.000 1.046 78 L CA -0.065 54.765 54.840 -0.016 0.000 0.805 78 L CB 0.796 42.676 42.059 -0.298 0.000 1.193 78 L HN 0.680 nan 8.230 nan 0.000 0.426 79 N N 3.779 122.546 118.700 0.113 0.000 2.295 79 N HA 0.720 5.459 4.740 -0.001 0.000 0.293 79 N C -0.900 174.702 175.510 0.153 0.000 1.040 79 N CA 0.004 53.123 53.050 0.115 0.000 0.840 79 N CB 2.338 40.902 38.487 0.128 0.000 1.468 79 N HN 0.872 nan 8.380 nan 0.000 0.478 80 G N 1.760 110.644 108.800 0.140 0.000 2.428 80 G HA2 0.330 4.289 3.960 -0.001 0.000 0.305 80 G HA3 0.330 4.289 3.960 -0.001 0.000 0.305 80 G C -1.992 173.023 174.900 0.191 0.000 1.260 80 G CA -0.423 44.782 45.100 0.173 0.000 0.853 80 G HN 0.678 nan 8.290 nan 0.000 0.480 81 D N -2.685 117.854 120.400 0.231 0.000 2.867 81 D HA 0.309 4.948 4.640 -0.001 0.000 0.308 81 D C 1.232 177.641 176.300 0.183 0.000 1.202 81 D CA -0.074 54.033 54.000 0.179 0.000 1.035 81 D CB 0.265 41.164 40.800 0.166 0.000 1.427 81 D HN 0.608 nan 8.370 nan 0.000 0.570 82 Q N -1.183 118.564 119.800 -0.090 0.000 2.437 82 Q HA -0.116 4.223 4.340 -0.001 0.000 0.210 82 Q C 0.342 176.196 176.000 -0.243 0.000 0.972 82 Q CA 1.309 56.957 55.803 -0.257 0.000 0.903 82 Q CB -0.450 27.978 28.738 -0.517 0.000 0.967 82 Q HN 0.534 nan 8.270 nan 0.000 0.486 83 Y N 0.162 120.578 120.300 0.193 0.000 2.449 83 Y HA 0.484 5.034 4.550 -0.000 0.000 0.254 83 Y C 1.023 177.023 175.900 0.167 0.000 1.140 83 Y CA 0.142 58.343 58.100 0.169 0.000 1.272 83 Y CB 1.279 39.816 38.460 0.128 0.000 1.114 83 Y HN 0.253 nan 8.280 nan 0.000 0.525 84 G N -0.990 107.982 108.800 0.286 0.000 2.321 84 G HA2 0.350 4.310 3.960 -0.001 0.000 0.298 84 G HA3 0.350 4.310 3.960 -0.001 0.000 0.298 84 G C -2.102 172.827 174.900 0.049 0.000 1.385 84 G CA -0.890 44.246 45.100 0.060 0.000 0.856 84 G HN 0.103 nan 8.290 nan 0.000 0.584 85 W N 0.394 121.518 121.300 -0.294 0.000 3.213 85 W HA 0.646 5.306 4.660 -0.000 0.000 0.318 85 W C -0.930 175.450 176.519 -0.231 0.000 1.248 85 W CA -1.159 56.012 57.345 -0.290 0.000 1.187 85 W CB 0.792 29.950 29.460 -0.503 0.000 1.403 85 W HN 0.946 nan 8.180 nan 0.000 0.556 86 N N 1.015 119.768 118.700 0.089 0.000 2.483 86 N HA 0.764 5.504 4.740 -0.001 0.000 0.285 86 N C -1.800 173.829 175.510 0.199 0.000 1.210 86 N CA -0.774 52.262 53.050 -0.022 0.000 0.931 86 N CB 1.999 40.509 38.487 0.039 0.000 1.220 86 N HN 0.463 nan 8.380 nan 0.000 0.542 87 L N -0.701 120.552 121.223 0.050 0.000 2.438 87 L HA 0.507 4.846 4.340 -0.001 0.000 0.270 87 L C -1.011 175.938 176.870 0.132 0.000 0.972 87 L CA -0.543 54.419 54.840 0.205 0.000 0.831 87 L CB 1.624 43.895 42.059 0.353 0.000 1.273 87 L HN 0.794 nan 8.230 nan 0.000 0.405 88 R N 5.003 125.623 120.500 0.199 0.000 2.445 88 R HA 0.794 5.133 4.340 -0.001 0.000 0.308 88 R C -1.777 174.586 176.300 0.105 0.000 0.961 88 R CA -0.626 55.591 56.100 0.195 0.000 0.862 88 R CB 1.104 31.535 30.300 0.217 0.000 1.144 88 R HN 0.751 nan 8.270 nan 0.000 0.447 89 L N 5.636 126.891 121.223 0.053 0.000 2.362 89 L HA 0.520 4.860 4.340 -0.001 0.000 0.275 89 L C -0.676 176.282 176.870 0.148 0.000 0.998 89 L CA -1.034 53.885 54.840 0.132 0.000 0.820 89 L CB 2.061 44.197 42.059 0.128 0.000 1.270 89 L HN 0.487 nan 8.230 nan 0.000 0.415 90 I N 4.545 125.235 120.570 0.200 0.000 2.355 90 I HA 0.335 4.505 4.170 -0.001 0.000 0.288 90 I C -0.495 175.663 176.117 0.069 0.000 0.999 90 I CA -0.545 60.811 61.300 0.092 0.000 1.163 90 I CB 1.699 39.728 38.000 0.049 0.000 1.316 90 I HN 0.359 nan 8.210 nan 0.000 0.454 91 L N 5.763 126.924 121.223 -0.103 0.000 2.296 91 L HA 0.426 4.766 4.340 -0.001 0.000 0.286 91 L C 0.869 177.585 176.870 -0.257 0.000 1.023 91 L CA 0.375 54.979 54.840 -0.394 0.000 0.812 91 L CB 1.491 43.193 42.059 -0.595 0.000 1.223 91 L HN 0.728 nan 8.230 nan 0.000 0.421 92 S N 3.173 118.721 115.700 -0.253 0.000 3.631 92 S HA -0.216 4.254 4.470 -0.001 0.000 0.366 92 S C 1.369 175.922 174.600 -0.079 0.000 0.993 92 S CA 0.862 58.985 58.200 -0.129 0.000 1.167 92 S CB -1.026 62.114 63.200 -0.099 0.000 0.909 92 S HN 1.254 nan 8.310 nan 0.000 0.478 93 A N 0.975 123.756 122.820 -0.064 0.000 2.125 93 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 93 A C 2.191 179.753 177.584 -0.037 0.000 1.156 93 A CA 1.803 53.815 52.037 -0.043 0.000 0.671 93 A CB -0.921 18.064 19.000 -0.024 0.000 0.794 93 A HN 1.745 nan 8.150 nan 0.000 0.459 94 S N -1.494 114.187 115.700 -0.031 0.000 2.442 94 S HA 0.208 4.678 4.470 -0.001 0.000 0.236 94 S C 1.700 176.260 174.600 -0.067 0.000 1.007 94 S CA 1.367 59.546 58.200 -0.035 0.000 0.965 94 S CB -0.670 62.521 63.200 -0.015 0.000 0.773 94 S HN 1.925 nan 8.310 nan 0.000 0.504 95 G N 0.500 109.258 108.800 -0.071 0.000 2.179 95 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.260 95 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.260 95 G C 0.008 174.828 174.900 -0.133 0.000 0.977 95 G CA 0.509 45.558 45.100 -0.086 0.000 0.641 95 G HN 0.571 nan 8.290 nan 0.000 0.533 96 L N -0.869 120.239 121.223 -0.192 0.000 2.416 96 L HA 0.780 5.119 4.340 -0.001 0.000 0.263 96 L C 1.825 178.546 176.870 -0.249 0.000 1.065 96 L CA -0.987 53.599 54.840 -0.423 0.000 0.798 96 L CB 0.179 41.777 42.059 -0.769 0.000 1.267 96 L HN 0.125 nan 8.230 nan 0.000 0.467 97 F N -1.306 118.644 119.950 -0.000 0.000 2.958 97 F HA -0.379 4.147 4.527 -0.001 0.000 0.240 97 F C 0.903 176.719 175.800 0.026 0.000 1.487 97 F CA 0.721 58.728 58.000 0.013 0.000 1.873 97 F CB -1.478 37.528 39.000 0.009 0.000 0.531 97 F HN 0.553 nan 8.300 nan 0.000 0.277 98 N N 1.698 120.557 118.700 0.266 0.000 2.416 98 N HA 0.099 4.839 4.740 -0.001 0.000 0.246 98 N C 0.177 175.728 175.510 0.068 0.000 1.260 98 N CA -0.113 53.048 53.050 0.185 0.000 0.897 98 N CB 0.155 38.773 38.487 0.219 0.000 1.110 98 N HN 0.381 nan 8.380 nan 0.000 0.439 99 R N 0.587 121.101 120.500 0.024 0.000 2.504 99 R HA 0.025 4.365 4.340 -0.001 0.000 0.291 99 R C 0.393 176.653 176.300 -0.067 0.000 0.974 99 R CA 0.029 56.106 56.100 -0.039 0.000 1.077 99 R CB -0.145 30.105 30.300 -0.083 0.000 0.926 99 R HN 0.624 nan 8.270 nan 0.000 0.407 100 G N 1.972 110.730 108.800 -0.069 0.000 2.527 100 G HA2 0.455 4.415 3.960 -0.001 0.000 0.248 100 G HA3 0.455 4.415 3.960 -0.001 0.000 0.248 100 G C -0.996 173.847 174.900 -0.096 0.000 1.231 100 G CA 0.064 45.111 45.100 -0.088 0.000 0.838 100 G HN 0.827 nan 8.290 nan 0.000 0.570 101 A N 1.454 124.206 122.820 -0.113 0.000 2.612 101 A HA 0.790 5.109 4.320 -0.001 0.000 0.293 101 A C -0.870 176.643 177.584 -0.119 0.000 1.075 101 A CA -0.790 51.178 52.037 -0.114 0.000 0.680 101 A CB 1.534 20.466 19.000 -0.113 0.000 1.279 101 A HN 0.631 nan 8.150 nan 0.000 0.411 102 E N 0.039 120.146 120.200 -0.155 0.000 2.256 102 E HA 0.573 4.922 4.350 -0.001 0.000 0.268 102 E C -0.965 175.432 176.600 -0.338 0.000 0.877 102 E CA -0.877 55.422 56.400 -0.167 0.000 0.757 102 E CB 2.508 32.135 29.700 -0.122 0.000 1.183 102 E HN 0.986 nan 8.360 nan 0.000 0.418 103 V N -0.055 119.598 119.914 -0.435 0.000 3.130 103 V HA 0.698 4.818 4.120 -0.001 0.000 0.310 103 V C -1.517 174.252 176.094 -0.542 0.000 1.158 103 V CA -0.911 60.830 62.300 -0.931 0.000 1.029 103 V CB 1.877 32.640 31.823 -1.765 0.000 1.057 103 V HN 0.758 nan 8.190 nan 0.000 0.436 104 Y N 1.339 121.237 120.300 -0.669 0.000 2.470 104 Y HA 0.730 5.280 4.550 -0.001 0.000 0.341 104 Y C -1.877 174.086 175.900 0.104 0.000 1.021 104 Y CA -1.040 56.958 58.100 -0.170 0.000 1.025 104 Y CB 2.091 40.516 38.460 -0.059 0.000 1.266 104 Y HN 0.846 nan 8.280 nan 0.000 0.448 105 W N 8.196 129.295 121.300 -0.334 0.000 2.587 105 W HA 0.389 5.049 4.660 -0.001 0.000 0.324 105 W C -2.552 173.483 176.519 -0.808 0.000 1.040 105 W CA -2.160 54.997 57.345 -0.313 0.000 1.222 105 W CB 1.896 31.275 29.460 -0.135 0.000 1.381 105 W HN 0.425 nan 8.180 nan 0.000 0.483 106 P HA 0.191 nan 4.420 nan 0.000 0.279 106 P C -0.020 177.141 177.300 -0.232 0.000 1.282 106 P CA -0.366 62.616 63.100 -0.198 0.000 0.788 106 P CB 1.218 32.974 31.700 0.092 0.000 1.139 107 R N -0.194 120.155 120.500 -0.251 0.000 2.827 107 R HA 0.029 4.368 4.340 -0.001 0.000 0.269 107 R C 0.449 176.480 176.300 -0.449 0.000 1.048 107 R CA 0.270 56.078 56.100 -0.486 0.000 1.173 107 R CB -0.509 29.434 30.300 -0.595 0.000 1.070 107 R HN 0.585 nan 8.270 nan 0.000 0.498 108 H N -1.268 117.607 119.070 -0.325 0.000 4.844 108 H HA -0.210 4.345 4.556 -0.000 0.000 0.071 108 H C 1.585 176.722 175.328 -0.317 0.000 0.589 108 H CA 1.707 57.601 56.048 -0.257 0.000 1.006 108 H CB -1.736 27.949 29.762 -0.128 0.000 0.443 108 H HN 0.395 nan 8.280 nan 0.000 0.779 109 V N 2.210 122.029 119.914 -0.159 0.000 2.332 109 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 109 V C 2.740 178.481 176.094 -0.587 0.000 1.055 109 V CA 3.209 65.351 62.300 -0.263 0.000 1.038 109 V CB -1.017 30.752 31.823 -0.089 0.000 0.651 109 V HN 0.858 nan 8.190 nan 0.000 0.450 110 T N -1.081 113.085 114.554 -0.646 0.000 2.721 110 T HA -0.323 4.027 4.350 -0.001 0.000 0.268 110 T C 1.707 175.911 174.700 -0.826 0.000 1.038 110 T CA 2.116 63.684 62.100 -0.886 0.000 1.145 110 T CB -0.683 67.369 68.868 -1.361 0.000 0.858 110 T HN 0.422 nan 8.240 nan 0.000 0.459 111 N N 1.827 120.123 118.700 -0.674 0.000 2.188 111 N HA -0.036 4.704 4.740 -0.001 0.000 0.184 111 N C 1.838 177.092 175.510 -0.425 0.000 1.018 111 N CA 1.109 53.900 53.050 -0.430 0.000 0.858 111 N CB -0.375 37.949 38.487 -0.270 0.000 0.989 111 N HN 0.448 nan 8.380 nan 0.000 0.426 112 N N -0.336 118.026 118.700 -0.563 0.000 2.216 112 N HA -0.062 4.677 4.740 -0.001 0.000 0.183 112 N C 1.692 176.503 175.510 -1.165 0.000 1.017 112 N CA 0.591 53.219 53.050 -0.702 0.000 0.861 112 N CB -0.331 37.774 38.487 -0.637 0.000 0.986 112 N HN 0.071 nan 8.380 nan 0.000 0.428 113 V N 1.242 120.338 119.914 -1.363 0.000 2.261 113 V HA -0.172 3.948 4.120 -0.001 0.000 0.246 113 V C 2.539 178.226 176.094 -0.679 0.000 1.047 113 V CA 1.180 62.722 62.300 -1.263 0.000 1.015 113 V CB -0.586 30.374 31.823 -1.438 0.000 0.642 113 V HN 0.022 nan 8.190 nan 0.000 0.446 114 V N 0.813 120.421 119.914 -0.509 0.000 2.252 114 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 114 V C 2.365 178.329 176.094 -0.216 0.000 1.056 114 V CA 2.499 64.638 62.300 -0.269 0.000 1.022 114 V CB -0.946 30.803 31.823 -0.123 0.000 0.641 114 V HN 0.587 nan 8.190 nan 0.000 0.445 115 N N 0.260 118.820 118.700 -0.233 0.000 2.149 115 N HA -0.050 4.690 4.740 -0.001 0.000 0.188 115 N C 0.955 176.411 175.510 -0.090 0.000 1.019 115 N CA 1.177 54.145 53.050 -0.136 0.000 0.857 115 N CB -0.581 37.832 38.487 -0.123 0.000 0.997 115 N HN 0.566 nan 8.380 nan 0.000 0.426 122 D N 0.000 120.511 120.400 0.184 0.000 6.856 122 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 122 D CA 0.000 54.040 54.000 0.066 0.000 0.868 122 D CB 0.000 40.856 40.800 0.093 0.000 0.688 122 D HN 0.000 nan 8.370 nan 0.000 0.683