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 2w2w_1_B DATA FIRST_RESID 5 DATA SEQUENCE EHKQQGELYM WDSIDQKWTR HFCAIADAKL SFSDDIEQTM EEDNPLGSLC DATA SEQUENCE RGILDLNTYN VVKAPQGKNQ KSFVFILEPK QQGDPPVEFA TDKVEELFEW DATA SEQUENCE FQSIREIT 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.580 176.600 -0.034 0.000 1.382 5 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 5 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 6 H N -0.910 118.133 119.070 -0.045 0.000 2.570 6 H HA 1.007 5.558 4.556 -0.008 0.000 0.342 6 H C 0.380 175.669 175.328 -0.065 0.000 1.245 6 H CA -0.082 55.935 56.048 -0.051 0.000 1.318 6 H CB 1.107 30.834 29.762 -0.058 0.000 1.694 6 H HN 1.297 nan 8.280 nan 0.000 0.592 7 K N 0.924 121.281 120.400 -0.071 0.000 2.378 7 K HA 0.632 4.947 4.320 -0.008 0.000 0.252 7 K C -0.490 176.030 176.600 -0.133 0.000 0.931 7 K CA -0.899 55.339 56.287 -0.081 0.000 0.794 7 K CB 1.715 34.190 32.500 -0.042 0.000 1.181 7 K HN 0.962 nan 8.250 nan 0.000 0.425 8 Q N 0.957 120.641 119.800 -0.193 0.000 2.278 8 Q HA 0.630 4.965 4.340 -0.008 0.000 0.257 8 Q C -0.516 175.282 176.000 -0.337 0.000 0.928 8 Q CA 0.531 56.120 55.803 -0.356 0.000 0.932 8 Q CB 1.508 29.943 28.738 -0.506 0.000 1.221 8 Q HN 1.105 nan 8.270 nan 0.000 0.434 9 Q N 1.027 120.620 119.800 -0.345 0.000 2.646 9 Q HA 0.636 4.971 4.340 -0.008 0.000 0.260 9 Q C -0.766 175.206 176.000 -0.047 0.000 0.975 9 Q CA -0.490 55.209 55.803 -0.174 0.000 0.936 9 Q CB 0.804 29.494 28.738 -0.081 0.000 1.591 9 Q HN 1.261 nan 8.270 nan 0.000 0.412 10 G N -0.265 108.557 108.800 0.036 0.000 2.341 10 G HA2 0.603 4.558 3.960 -0.008 0.000 0.299 10 G HA3 0.603 4.558 3.960 -0.008 0.000 0.299 10 G C -1.015 173.939 174.900 0.091 0.000 1.274 10 G CA 0.173 45.361 45.100 0.147 0.000 0.853 10 G HN 1.530 nan 8.290 nan 0.000 0.493 11 E N -0.619 119.676 120.200 0.158 0.000 2.343 11 E HA 0.685 5.030 4.350 -0.008 0.000 0.269 11 E C -0.689 175.888 176.600 -0.037 0.000 1.047 11 E CA -0.576 55.873 56.400 0.081 0.000 0.874 11 E CB 1.341 31.081 29.700 0.067 0.000 1.033 11 E HN 0.458 nan 8.360 nan 0.000 0.409 12 L N 2.440 123.601 121.223 -0.104 0.000 2.415 12 L HA 0.430 4.766 4.340 -0.008 0.000 0.256 12 L C -1.061 175.745 176.870 -0.106 0.000 1.010 12 L CA -1.313 53.419 54.840 -0.180 0.000 0.826 12 L CB 1.702 43.581 42.059 -0.300 0.000 1.405 12 L HN 0.688 nan 8.230 nan 0.000 0.410 13 Y N 1.032 121.360 120.300 0.046 0.000 2.320 13 Y HA 0.546 5.095 4.550 -0.002 0.000 0.324 13 Y C 0.239 176.272 175.900 0.222 0.000 1.190 13 Y CA -0.279 57.910 58.100 0.149 0.000 1.215 13 Y CB 1.579 39.997 38.460 -0.070 0.000 1.221 13 Y HN 0.304 nan 8.280 nan 0.000 0.486 14 M N 2.576 122.439 119.600 0.438 0.000 2.530 14 M HA 0.187 4.662 4.480 -0.008 0.000 0.307 14 M C -1.302 175.133 176.300 0.225 0.000 1.161 14 M CA -0.547 54.796 55.300 0.072 0.000 0.903 14 M CB 2.542 34.789 32.600 -0.588 0.000 1.711 14 M HN 0.706 nan 8.290 nan 0.000 0.451 15 W N 3.691 124.775 121.300 -0.359 0.000 2.332 15 W HA 0.235 4.888 4.660 -0.012 0.000 0.306 15 W C -1.107 175.141 176.519 -0.452 0.000 1.149 15 W CA -0.182 56.733 57.345 -0.716 0.000 1.271 15 W CB 0.816 29.668 29.460 -1.012 0.000 1.243 15 W HN 0.565 nan 8.180 nan 0.000 0.459 16 D N 3.660 123.516 120.400 -0.906 0.000 2.396 16 D HA 0.052 4.687 4.640 -0.008 0.000 0.225 16 D C 1.190 176.798 176.300 -1.154 0.000 1.121 16 D CA -0.049 53.494 54.000 -0.762 0.000 0.853 16 D CB 1.306 41.844 40.800 -0.437 0.000 1.043 16 D HN 0.325 nan 8.370 nan 0.000 0.500 17 S N 2.761 117.949 115.700 -0.854 0.000 2.603 17 S HA -0.081 4.384 4.470 -0.008 0.000 0.229 17 S C 1.504 175.857 174.600 -0.411 0.000 0.972 17 S CA -0.013 57.802 58.200 -0.641 0.000 0.935 17 S CB 0.031 63.067 63.200 -0.273 0.000 0.769 17 S HN 0.432 nan 8.310 nan 0.000 0.536 18 I N 2.782 123.117 120.570 -0.391 0.000 2.594 18 I HA 0.088 4.253 4.170 -0.008 0.000 0.237 18 I C 1.483 177.444 176.117 -0.258 0.000 1.071 18 I CA 0.505 61.654 61.300 -0.252 0.000 1.427 18 I CB -0.670 37.222 38.000 -0.181 0.000 1.218 18 I HN 0.114 nan 8.210 nan 0.000 0.444 19 D N 1.268 121.498 120.400 -0.283 0.000 2.378 19 D HA -0.085 4.551 4.640 -0.008 0.000 0.227 19 D C 0.313 176.431 176.300 -0.303 0.000 1.012 19 D CA 0.288 54.148 54.000 -0.233 0.000 0.905 19 D CB -0.155 40.537 40.800 -0.181 0.000 0.895 19 D HN 0.343 nan 8.370 nan 0.000 0.532 20 Q N -0.269 119.222 119.800 -0.515 0.000 2.435 20 Q HA -0.233 4.102 4.340 -0.008 0.000 0.312 20 Q C -0.045 175.650 176.000 -0.507 0.000 1.333 20 Q CA 0.956 56.395 55.803 -0.608 0.000 0.883 20 Q CB -1.869 26.778 28.738 -0.151 0.000 1.170 20 Q HN 0.589 nan 8.270 nan 0.000 0.443 21 K N -2.075 117.902 120.400 -0.704 0.000 2.512 21 K HA 0.619 4.934 4.320 -0.008 0.000 0.263 21 K C -1.125 175.371 176.600 -0.174 0.000 0.966 21 K CA -0.989 55.172 56.287 -0.209 0.000 0.851 21 K CB 1.195 33.661 32.500 -0.056 0.000 1.395 21 K HN -0.012 nan 8.250 nan 0.000 0.440 22 W N 1.759 123.190 121.300 0.219 0.000 2.316 22 W HA 0.325 4.975 4.660 -0.016 0.000 0.321 22 W C -0.104 176.551 176.519 0.227 0.000 1.203 22 W CA 0.040 57.537 57.345 0.254 0.000 1.214 22 W CB 1.865 31.435 29.460 0.183 0.000 1.169 22 W HN 0.634 nan 8.180 nan 0.000 0.561 23 T N 0.221 115.100 114.554 0.542 0.000 2.907 23 T HA 0.601 4.946 4.350 -0.008 0.000 0.292 23 T C -0.595 174.432 174.700 0.545 0.000 1.043 23 T CA -1.345 61.021 62.100 0.444 0.000 1.003 23 T CB 1.590 70.665 68.868 0.345 0.000 1.084 23 T HN 0.331 nan 8.240 nan 0.000 0.483 24 R N 1.639 122.291 120.500 0.253 0.000 2.221 24 R HA 0.426 4.762 4.340 -0.008 0.000 0.327 24 R C -0.208 176.132 176.300 0.067 0.000 1.033 24 R CA -0.529 55.651 56.100 0.133 0.000 0.887 24 R CB 0.420 30.710 30.300 -0.017 0.000 1.057 24 R HN 0.681 nan 8.270 nan 0.000 0.455 25 H N 2.296 121.422 119.070 0.093 0.000 2.690 25 H HA 0.161 4.712 4.556 -0.009 0.000 0.368 25 H C -1.132 174.309 175.328 0.188 0.000 1.150 25 H CA -0.910 55.248 56.048 0.183 0.000 1.174 25 H CB 2.309 32.235 29.762 0.274 0.000 1.684 25 H HN 0.417 nan 8.280 nan 0.000 0.538 26 F N 2.735 122.815 119.950 0.216 0.000 2.424 26 F HA 0.345 4.867 4.527 -0.008 0.000 0.356 26 F C -0.605 175.324 175.800 0.216 0.000 1.110 26 F CA -0.444 57.659 58.000 0.171 0.000 1.161 26 F CB 0.279 39.348 39.000 0.115 0.000 1.115 26 F HN 0.432 nan 8.300 nan 0.000 0.507 27 C N 4.535 123.499 119.300 -0.560 0.000 2.779 27 C HA 0.983 5.438 4.460 -0.008 0.000 0.314 27 C C -0.162 174.602 174.990 -0.377 0.000 1.231 27 C CA -0.680 58.172 59.018 -0.277 0.000 1.652 27 C CB 0.769 28.446 27.740 -0.104 0.000 2.198 27 C HN 1.087 nan 8.230 nan 0.000 0.483 28 A N 1.262 124.038 122.820 -0.072 0.000 2.572 28 A HA 0.882 5.198 4.320 -0.008 0.000 0.295 28 A C -1.495 176.130 177.584 0.068 0.000 1.072 28 A CA -0.363 51.664 52.037 -0.016 0.000 0.691 28 A CB 0.884 19.897 19.000 0.021 0.000 1.291 28 A HN 0.795 nan 8.150 nan 0.000 0.404 29 I N 1.476 122.062 120.570 0.027 0.000 2.410 29 I HA 0.579 4.745 4.170 -0.008 0.000 0.286 29 I C 0.212 176.338 176.117 0.015 0.000 1.009 29 I CA -0.301 61.017 61.300 0.031 0.000 1.111 29 I CB 1.705 39.701 38.000 -0.006 0.000 1.262 29 I HN 0.795 nan 8.210 nan 0.000 0.443 30 A N 4.315 127.158 122.820 0.038 0.000 2.371 30 A HA 0.730 5.045 4.320 -0.008 0.000 0.311 30 A C -0.234 177.371 177.584 0.035 0.000 1.068 30 A CA -0.297 51.759 52.037 0.031 0.000 0.744 30 A CB 1.167 20.191 19.000 0.041 0.000 1.239 30 A HN 0.820 nan 8.150 nan 0.000 0.435 31 D N 0.593 121.007 120.400 0.023 0.000 3.771 31 D HA -0.272 4.363 4.640 -0.008 0.000 0.145 31 D C 0.882 177.201 176.300 0.032 0.000 0.892 31 D CA 3.011 57.026 54.000 0.025 0.000 1.080 31 D CB -0.849 39.971 40.800 0.033 0.000 0.498 31 D HN 1.417 nan 8.370 nan 0.000 0.499 32 A N -0.201 122.647 122.820 0.047 0.000 2.701 32 A HA 0.606 4.921 4.320 -0.008 0.000 0.297 32 A C 0.195 177.833 177.584 0.089 0.000 1.197 32 A CA 0.892 52.966 52.037 0.061 0.000 0.963 32 A CB -0.106 18.930 19.000 0.060 0.000 1.175 32 A HN 0.589 nan 8.150 nan 0.000 0.531 33 K N 0.190 120.642 120.400 0.087 0.000 2.324 33 K HA 0.767 5.083 4.320 -0.008 0.000 0.253 33 K C -1.143 175.528 176.600 0.119 0.000 0.932 33 K CA -0.457 55.897 56.287 0.112 0.000 0.799 33 K CB 1.419 33.979 32.500 0.100 0.000 1.154 33 K HN 0.488 nan 8.250 nan 0.000 0.425 34 L N 2.750 124.064 121.223 0.152 0.000 2.305 34 L HA 0.561 4.896 4.340 -0.008 0.000 0.284 34 L C 0.082 177.085 176.870 0.223 0.000 1.013 34 L CA -0.618 54.319 54.840 0.163 0.000 0.819 34 L CB 1.749 43.891 42.059 0.139 0.000 1.227 34 L HN 0.951 nan 8.230 nan 0.000 0.417 35 S N 4.085 119.905 115.700 0.200 0.000 2.509 35 S HA 0.735 5.200 4.470 -0.008 0.000 0.297 35 S C -0.716 174.065 174.600 0.302 0.000 1.118 35 S CA -0.654 57.674 58.200 0.214 0.000 1.074 35 S CB 1.611 64.888 63.200 0.129 0.000 1.038 35 S HN 0.486 nan 8.310 nan 0.000 0.498 36 F N 0.057 120.090 119.950 0.139 0.000 2.569 36 F HA 0.799 5.322 4.527 -0.007 0.000 0.312 36 F C -0.073 175.863 175.800 0.226 0.000 1.109 36 F CA -0.938 57.168 58.000 0.178 0.000 0.919 36 F CB 1.165 40.274 39.000 0.183 0.000 1.211 36 F HN 0.739 nan 8.300 nan 0.000 0.446 37 S N 1.169 117.061 115.700 0.320 0.000 2.671 37 S HA 0.397 4.862 4.470 -0.008 0.000 0.272 37 S C -0.465 174.288 174.600 0.255 0.000 1.174 37 S CA -0.795 57.527 58.200 0.202 0.000 1.004 37 S CB 0.858 64.201 63.200 0.240 0.000 1.077 37 S HN 0.701 nan 8.310 nan 0.000 0.553 38 D N 0.786 121.250 120.400 0.107 0.000 2.377 38 D HA 0.163 4.798 4.640 -0.008 0.000 0.245 38 D C -0.354 175.869 176.300 -0.128 0.000 1.196 38 D CA -0.036 53.989 54.000 0.042 0.000 0.962 38 D CB 0.323 41.131 40.800 0.012 0.000 1.127 38 D HN 0.636 nan 8.370 nan 0.000 0.471 39 D N 1.100 121.349 120.400 -0.252 0.000 2.554 39 D HA -0.100 4.535 4.640 -0.008 0.000 0.251 39 D C 1.381 177.595 176.300 -0.144 0.000 1.213 39 D CA 0.107 53.912 54.000 -0.325 0.000 0.900 39 D CB 0.030 40.728 40.800 -0.171 0.000 1.135 39 D HN 0.382 nan 8.370 nan 0.000 0.522 40 I N 0.702 121.204 120.570 -0.113 0.000 3.444 40 I HA -0.020 4.145 4.170 -0.008 0.000 0.287 40 I C 1.068 177.174 176.117 -0.018 0.000 1.302 40 I CA 0.528 61.809 61.300 -0.031 0.000 1.368 40 I CB 0.040 38.048 38.000 0.014 0.000 1.048 40 I HN 0.227 nan 8.210 nan 0.000 0.487 41 E N 1.255 121.442 120.200 -0.023 0.000 2.250 41 E HA -0.074 4.271 4.350 -0.008 0.000 0.192 41 E C 2.169 178.767 176.600 -0.005 0.000 0.986 41 E CA 0.875 57.275 56.400 -0.000 0.000 0.849 41 E CB 0.061 29.773 29.700 0.019 0.000 0.797 41 E HN 0.768 nan 8.360 nan 0.000 0.482 42 Q N 0.944 120.734 119.800 -0.017 0.000 2.408 42 Q HA 0.054 4.389 4.340 -0.008 0.000 0.214 42 Q C 0.750 176.744 176.000 -0.010 0.000 0.957 42 Q CA 1.203 56.998 55.803 -0.013 0.000 0.965 42 Q CB -0.597 28.131 28.738 -0.018 0.000 0.991 42 Q HN 0.318 nan 8.270 nan 0.000 0.505 43 T N -1.524 113.025 114.554 -0.009 0.000 14.030 43 T HA -0.156 4.189 4.350 -0.008 0.000 0.415 43 T C 0.408 175.103 174.700 -0.008 0.000 1.472 43 T CA 0.935 63.032 62.100 -0.006 0.000 2.391 43 T CB -1.769 67.096 68.868 -0.005 0.000 2.711 43 T HN 2.233 nan 8.240 nan 0.000 0.201 44 M N 1.163 120.758 119.600 -0.010 0.000 4.047 44 M HA 0.036 4.511 4.480 -0.008 0.000 0.157 44 M C -1.299 174.994 176.300 -0.010 0.000 1.532 44 M CA 0.981 56.274 55.300 -0.012 0.000 1.097 44 M CB -0.969 31.621 32.600 -0.016 0.000 1.346 44 M HN 0.953 nan 8.290 nan 0.000 0.190 45 E N 1.249 121.444 120.200 -0.010 0.000 7.467 45 E HA -0.058 4.287 4.350 -0.008 0.000 0.200 45 E C -0.536 176.057 176.600 -0.011 0.000 0.898 45 E CA 1.000 57.394 56.400 -0.009 0.000 1.674 45 E CB -0.518 29.177 29.700 -0.008 0.000 0.896 45 E HN 0.918 nan 8.360 nan 0.000 0.265 46 E N 1.309 121.503 120.200 -0.010 0.000 3.188 46 E HA 0.366 4.711 4.350 -0.008 0.000 0.262 46 E C -0.155 176.440 176.600 -0.009 0.000 1.341 46 E CA -0.871 55.523 56.400 -0.011 0.000 1.140 46 E CB 0.497 30.191 29.700 -0.010 0.000 1.306 46 E HN 0.212 nan 8.360 nan 0.000 0.694 47 D N 1.390 121.784 120.400 -0.009 0.000 6.201 47 D HA -0.271 4.364 4.640 -0.008 0.000 0.184 47 D C 0.403 176.699 176.300 -0.007 0.000 1.039 47 D CA 2.188 56.183 54.000 -0.007 0.000 0.988 47 D CB -1.360 39.436 40.800 -0.006 0.000 1.295 47 D HN 0.907 nan 8.370 nan 0.000 0.734 48 N N 0.621 119.317 118.700 -0.007 0.000 6.932 48 N HA -0.170 4.565 4.740 -0.008 0.000 0.423 48 N C -2.371 173.134 175.510 -0.008 0.000 0.940 48 N CA 0.634 53.680 53.050 -0.007 0.000 1.283 48 N CB -1.484 37.000 38.487 -0.005 0.000 0.827 48 N HN 0.378 nan 8.380 nan 0.000 0.267 49 P HA 0.600 nan 4.420 nan 0.000 0.219 49 P C 1.039 178.336 177.300 -0.005 0.000 1.149 49 P CA 2.356 65.452 63.100 -0.006 0.000 0.755 49 P CB -0.407 31.289 31.700 -0.006 0.000 1.201 50 L N -0.215 121.005 121.223 -0.005 0.000 3.029 50 L HA 0.782 5.118 4.340 -0.008 0.000 0.231 50 L C 0.874 177.742 176.870 -0.005 0.000 1.327 50 L CA 0.070 54.908 54.840 -0.004 0.000 1.166 50 L CB -0.827 41.231 42.059 -0.002 0.000 1.532 50 L HN 0.320 nan 8.230 nan 0.000 0.473 51 G N -0.296 108.500 108.800 -0.007 0.000 4.487 51 G HA2 0.459 4.415 3.960 -0.008 0.000 0.339 51 G HA3 0.459 4.415 3.960 -0.008 0.000 0.339 51 G C 0.100 174.996 174.900 -0.007 0.000 1.482 51 G CA 0.434 45.530 45.100 -0.008 0.000 1.069 51 G HN 0.611 nan 8.290 nan 0.000 0.515 52 S N 1.137 116.834 115.700 -0.004 0.000 2.654 52 S HA 0.391 4.856 4.470 -0.008 0.000 0.283 52 S C 0.924 175.530 174.600 0.009 0.000 1.180 52 S CA -0.735 57.463 58.200 -0.004 0.000 1.021 52 S CB 1.470 64.664 63.200 -0.011 0.000 1.018 52 S HN 0.491 nan 8.310 nan 0.000 0.532 53 L N 3.214 124.445 121.223 0.012 0.000 2.629 53 L HA 0.499 4.834 4.340 -0.008 0.000 0.230 53 L C -0.170 176.742 176.870 0.070 0.000 1.151 53 L CA 0.150 55.018 54.840 0.047 0.000 0.924 53 L CB 0.173 42.243 42.059 0.018 0.000 1.137 53 L HN 0.717 nan 8.230 nan 0.000 0.457 54 C N -0.301 119.003 119.300 0.006 0.000 2.996 54 C HA 0.250 4.706 4.460 -0.008 0.000 0.221 54 C C 1.433 176.336 174.990 -0.144 0.000 1.122 54 C CA -0.732 58.258 59.018 -0.047 0.000 1.040 54 C CB -0.196 27.541 27.740 -0.005 0.000 1.804 54 C HN 0.644 nan 8.230 nan 0.000 0.659 55 R N 1.208 121.571 120.500 -0.227 0.000 2.285 55 R HA 0.302 4.637 4.340 -0.008 0.000 0.213 55 R C 0.719 176.779 176.300 -0.401 0.000 1.068 55 R CA 1.591 57.544 56.100 -0.245 0.000 1.004 55 R CB 0.013 30.220 30.300 -0.154 0.000 0.873 55 R HN 0.695 nan 8.270 nan 0.000 0.467 56 G N -0.791 107.597 108.800 -0.686 0.000 2.703 56 G HA2 0.528 4.484 3.960 -0.008 0.000 0.294 56 G HA3 0.528 4.484 3.960 -0.008 0.000 0.294 56 G C -1.663 173.070 174.900 -0.280 0.000 1.451 56 G CA -0.737 44.028 45.100 -0.558 0.000 0.869 56 G HN 0.070 nan 8.290 nan 0.000 0.516 57 I N 0.895 121.492 120.570 0.044 0.000 2.569 57 I HA 0.397 4.563 4.170 -0.008 0.000 0.290 57 I C -0.765 175.495 176.117 0.239 0.000 1.088 57 I CA -0.683 60.707 61.300 0.151 0.000 1.047 57 I CB 2.311 40.366 38.000 0.092 0.000 1.237 57 I HN 0.172 nan 8.210 nan 0.000 0.421 58 L N 4.892 126.282 121.223 0.279 0.000 2.322 58 L HA 0.418 4.753 4.340 -0.008 0.000 0.281 58 L C -0.415 176.618 176.870 0.273 0.000 1.014 58 L CA -0.616 54.404 54.840 0.300 0.000 0.815 58 L CB 1.652 43.850 42.059 0.232 0.000 1.247 58 L HN 0.478 nan 8.230 nan 0.000 0.421 59 D N 3.253 123.839 120.400 0.310 0.000 2.411 59 D HA 0.182 4.817 4.640 -0.008 0.000 0.225 59 D C 0.998 177.484 176.300 0.312 0.000 1.156 59 D CA -0.113 54.028 54.000 0.236 0.000 0.874 59 D CB 1.078 41.971 40.800 0.155 0.000 1.034 59 D HN 0.409 nan 8.370 nan 0.000 0.502 60 L N 3.097 124.475 121.223 0.259 0.000 2.187 60 L HA -0.172 4.163 4.340 -0.008 0.000 0.213 60 L C 1.881 178.878 176.870 0.211 0.000 1.100 60 L CA 0.487 55.488 54.840 0.269 0.000 0.765 60 L CB -0.347 41.817 42.059 0.175 0.000 0.904 60 L HN 0.366 nan 8.230 nan 0.000 0.437 61 N N -0.102 118.683 118.700 0.142 0.000 2.272 61 N HA -0.169 4.566 4.740 -0.008 0.000 0.185 61 N C 1.957 177.506 175.510 0.065 0.000 1.014 61 N CA 2.005 55.107 53.050 0.088 0.000 0.870 61 N CB -0.261 38.263 38.487 0.061 0.000 0.975 61 N HN 0.478 nan 8.380 nan 0.000 0.433 62 T N -3.038 111.548 114.554 0.054 0.000 3.065 62 T HA 0.083 4.429 4.350 -0.008 0.000 0.252 62 T C 0.592 175.187 174.700 -0.175 0.000 1.099 62 T CA 0.082 62.130 62.100 -0.087 0.000 1.063 62 T CB -0.064 68.694 68.868 -0.184 0.000 0.948 62 T HN 0.004 nan 8.240 nan 0.000 0.506 63 Y N 0.548 120.897 120.300 0.083 0.000 2.631 63 Y HA 0.631 5.177 4.550 -0.008 0.000 0.328 63 Y C 0.391 176.351 175.900 0.100 0.000 1.118 63 Y CA -1.338 56.821 58.100 0.098 0.000 1.206 63 Y CB 1.600 40.138 38.460 0.130 0.000 1.337 63 Y HN 0.069 nan 8.280 nan 0.000 0.515 64 N N -0.867 118.025 118.700 0.320 0.000 2.321 64 N HA 0.660 5.396 4.740 -0.008 0.000 0.290 64 N C -2.055 173.619 175.510 0.273 0.000 1.212 64 N CA -0.841 52.350 53.050 0.235 0.000 0.767 64 N CB 2.405 40.994 38.487 0.170 0.000 1.494 64 N HN 0.275 nan 8.380 nan 0.000 0.479 65 V N 0.130 120.208 119.914 0.275 0.000 2.384 65 V HA 0.660 4.775 4.120 -0.008 0.000 0.287 65 V C -0.299 176.076 176.094 0.468 0.000 1.020 65 V CA -0.696 61.842 62.300 0.397 0.000 0.850 65 V CB 0.951 33.046 31.823 0.453 0.000 0.987 65 V HN 0.252 nan 8.190 nan 0.000 0.436 66 V N 3.611 123.742 119.914 0.362 0.000 2.667 66 V HA 0.561 4.676 4.120 -0.008 0.000 0.308 66 V C 0.056 176.207 176.094 0.096 0.000 1.048 66 V CA -0.868 61.582 62.300 0.250 0.000 0.928 66 V CB 1.963 33.879 31.823 0.154 0.000 1.004 66 V HN 0.945 nan 8.190 nan 0.000 0.444 67 K N 1.644 121.977 120.400 -0.112 0.000 2.118 67 K HA 0.786 5.102 4.320 -0.008 0.000 0.254 67 K C -0.457 176.088 176.600 -0.091 0.000 0.961 67 K CA -0.561 55.576 56.287 -0.250 0.000 0.876 67 K CB 1.646 33.811 32.500 -0.557 0.000 1.077 67 K HN 0.872 nan 8.250 nan 0.000 0.440 68 A N 5.037 127.811 122.820 -0.077 0.000 2.394 68 A HA 0.336 4.651 4.320 -0.008 0.000 0.333 68 A C -2.166 175.380 177.584 -0.062 0.000 1.397 68 A CA -1.653 50.351 52.037 -0.055 0.000 0.884 68 A CB 0.528 19.493 19.000 -0.058 0.000 1.147 68 A HN 0.588 nan 8.150 nan 0.000 0.505 69 P HA -0.270 nan 4.420 nan 0.000 0.213 69 P C 1.621 178.890 177.300 -0.052 0.000 1.170 69 P CA 1.569 64.650 63.100 -0.032 0.000 0.902 69 P CB 0.129 31.823 31.700 -0.010 0.000 0.789 70 Q N 0.256 120.022 119.800 -0.056 0.000 2.500 70 Q HA 0.031 4.366 4.340 -0.008 0.000 0.213 70 Q C 1.013 176.948 176.000 -0.109 0.000 0.974 70 Q CA 1.491 57.251 55.803 -0.073 0.000 0.918 70 Q CB -1.001 27.699 28.738 -0.063 0.000 0.980 70 Q HN 0.231 nan 8.270 nan 0.000 0.505 71 G N 0.869 109.600 108.800 -0.116 0.000 2.615 71 G HA2 -0.221 3.735 3.960 -0.008 0.000 0.218 71 G HA3 -0.221 3.735 3.960 -0.008 0.000 0.218 71 G C -1.143 173.680 174.900 -0.129 0.000 1.339 71 G CA -0.129 44.881 45.100 -0.149 0.000 0.884 71 G HN 0.409 nan 8.290 nan 0.000 0.559 72 K N -0.081 120.240 120.400 -0.132 0.000 2.572 72 K HA 0.356 4.671 4.320 -0.008 0.000 0.263 72 K C 0.039 176.569 176.600 -0.118 0.000 0.932 72 K CA -0.354 55.848 56.287 -0.142 0.000 0.838 72 K CB 0.911 33.315 32.500 -0.160 0.000 1.366 72 K HN 0.929 nan 8.250 nan 0.000 0.425 73 N N 2.395 120.950 118.700 -0.242 0.000 2.699 73 N HA -0.325 4.410 4.740 -0.008 0.000 0.256 73 N C 0.172 175.689 175.510 0.011 0.000 0.993 73 N CA 1.732 54.623 53.050 -0.266 0.000 0.759 73 N CB -1.080 36.870 38.487 -0.895 0.000 0.906 73 N HN 0.978 nan 8.380 nan 0.000 0.541 74 Q N -3.377 116.391 119.800 -0.054 0.000 2.416 74 Q HA -0.264 4.071 4.340 -0.008 0.000 0.235 74 Q C -0.047 175.867 176.000 -0.142 0.000 0.773 74 Q CA 2.159 57.924 55.803 -0.064 0.000 1.286 74 Q CB -1.455 27.276 28.738 -0.011 0.000 1.556 74 Q HN 0.459 nan 8.270 nan 0.000 0.650 75 K N -0.265 120.012 120.400 -0.206 0.000 2.244 75 K HA 0.655 4.970 4.320 -0.008 0.000 0.260 75 K C 0.866 177.207 176.600 -0.432 0.000 0.951 75 K CA -0.189 55.826 56.287 -0.453 0.000 0.826 75 K CB 1.674 33.647 32.500 -0.880 0.000 1.108 75 K HN 0.232 nan 8.250 nan 0.000 0.433 76 S N 1.513 116.868 115.700 -0.574 0.000 2.414 76 S HA 0.096 4.561 4.470 -0.008 0.000 0.227 76 S C -0.019 174.086 174.600 -0.824 0.000 1.022 76 S CA 0.822 58.534 58.200 -0.813 0.000 0.958 76 S CB 0.008 62.436 63.200 -1.287 0.000 0.797 76 S HN 0.419 nan 8.310 nan 0.000 0.493 77 F N 1.124 120.951 119.950 -0.206 0.000 2.500 77 F HA 0.606 5.132 4.527 -0.001 0.000 0.349 77 F C -0.203 175.491 175.800 -0.177 0.000 1.127 77 F CA -1.298 56.593 58.000 -0.182 0.000 0.998 77 F CB 1.362 40.269 39.000 -0.155 0.000 1.237 77 F HN -0.157 nan 8.300 nan 0.000 0.439 78 V N 2.605 122.518 119.914 -0.001 0.000 3.049 78 V HA 0.861 4.976 4.120 -0.008 0.000 0.309 78 V C -1.471 174.659 176.094 0.060 0.000 1.148 78 V CA -1.127 61.155 62.300 -0.030 0.000 0.990 78 V CB 2.222 33.985 31.823 -0.100 0.000 1.039 78 V HN 0.541 nan 8.190 nan 0.000 0.430 79 F N 2.661 122.602 119.950 -0.015 0.000 2.579 79 F HA 0.913 5.436 4.527 -0.007 0.000 0.324 79 F C -0.933 174.918 175.800 0.086 0.000 1.058 79 F CA -1.474 56.521 58.000 -0.008 0.000 0.944 79 F CB 1.639 40.653 39.000 0.023 0.000 1.245 79 F HN 0.505 nan 8.300 nan 0.000 0.477 80 I N 2.903 123.590 120.570 0.195 0.000 2.498 80 I HA 0.280 4.445 4.170 -0.008 0.000 0.290 80 I C -1.340 174.909 176.117 0.220 0.000 1.032 80 I CA -0.937 60.420 61.300 0.095 0.000 1.073 80 I CB 2.083 40.110 38.000 0.045 0.000 1.251 80 I HN 0.450 nan 8.210 nan 0.000 0.426 81 L N 6.659 127.972 121.223 0.149 0.000 2.288 81 L HA 0.237 4.573 4.340 -0.008 0.000 0.283 81 L C 0.313 177.307 176.870 0.206 0.000 1.072 81 L CA -0.092 54.839 54.840 0.151 0.000 0.862 81 L CB 0.105 42.101 42.059 -0.105 0.000 1.245 81 L HN 0.530 nan 8.230 nan 0.000 0.432 82 E N 4.277 124.646 120.200 0.282 0.000 2.175 82 E HA 0.574 4.919 4.350 -0.008 0.000 0.278 82 E C -2.703 174.089 176.600 0.320 0.000 0.969 82 E CA -2.151 54.415 56.400 0.276 0.000 0.796 82 E CB 1.264 31.059 29.700 0.159 0.000 1.104 82 E HN 0.198 nan 8.360 nan 0.000 0.395 83 P HA 0.152 nan 4.420 nan 0.000 0.276 83 P C 0.128 177.404 177.300 -0.040 0.000 1.261 83 P CA -0.339 62.723 63.100 -0.062 0.000 0.800 83 P CB 0.706 32.311 31.700 -0.158 0.000 1.066 84 K N -0.991 119.347 120.400 -0.103 0.000 2.361 84 K HA 0.218 4.533 4.320 -0.008 0.000 0.194 84 K C 1.566 178.138 176.600 -0.048 0.000 1.032 84 K CA 1.156 57.416 56.287 -0.044 0.000 1.048 84 K CB -1.254 31.226 32.500 -0.033 0.000 0.842 84 K HN 0.592 nan 8.250 nan 0.000 0.526 85 Q N 0.749 120.501 119.800 -0.079 0.000 3.207 85 Q HA 0.525 4.860 4.340 -0.008 0.000 0.335 85 Q C 0.477 176.457 176.000 -0.032 0.000 1.374 85 Q CA 0.373 56.141 55.803 -0.058 0.000 1.023 85 Q CB -1.429 27.262 28.738 -0.078 0.000 1.576 85 Q HN 1.641 nan 8.270 nan 0.000 0.515 86 Q N -1.134 118.656 119.800 -0.016 0.000 2.527 86 Q HA 0.192 4.527 4.340 -0.008 0.000 0.239 86 Q C 1.541 177.541 176.000 -0.000 0.000 1.336 86 Q CA 1.414 57.214 55.803 -0.004 0.000 0.764 86 Q CB -2.303 26.432 28.738 -0.004 0.000 0.859 86 Q HN 2.715 nan 8.270 nan 0.000 0.306 87 G N -0.192 108.613 108.800 0.008 0.000 2.650 87 G HA2 0.090 4.045 3.960 -0.008 0.000 0.264 87 G HA3 0.090 4.045 3.960 -0.008 0.000 0.264 87 G C 0.995 175.910 174.900 0.024 0.000 1.263 87 G CA 1.987 47.097 45.100 0.017 0.000 0.960 87 G HN 2.217 nan 8.290 nan 0.000 0.548 88 D N 1.936 122.350 120.400 0.024 0.000 2.096 88 D HA 0.497 5.132 4.640 -0.008 0.000 0.214 88 D C -0.680 175.644 176.300 0.041 0.000 0.974 88 D CA 2.231 56.246 54.000 0.025 0.000 0.890 88 D CB -1.308 39.507 40.800 0.025 0.000 1.016 88 D HN 0.796 nan 8.370 nan 0.000 0.447 89 P HA 0.525 nan 4.420 nan 0.000 0.310 89 P C -2.966 174.396 177.300 0.103 0.000 1.363 89 P CA -1.330 61.807 63.100 0.061 0.000 1.157 89 P CB 2.121 33.839 31.700 0.031 0.000 1.681 90 P HA 0.264 nan 4.420 nan 0.000 0.284 90 P C -0.951 176.321 177.300 -0.047 0.000 1.253 90 P CA -0.259 62.876 63.100 0.058 0.000 0.800 90 P CB 0.526 32.244 31.700 0.029 0.000 0.961 91 V N 3.023 122.851 119.914 -0.144 0.000 2.394 91 V HA 0.256 4.371 4.120 -0.008 0.000 0.282 91 V C 0.296 176.109 176.094 -0.468 0.000 1.031 91 V CA -0.373 61.701 62.300 -0.378 0.000 0.881 91 V CB 0.953 32.467 31.823 -0.515 0.000 0.982 91 V HN 0.497 nan 8.190 nan 0.000 0.451 92 E N 4.511 124.402 120.200 -0.514 0.000 2.129 92 E HA 0.532 4.877 4.350 -0.008 0.000 0.268 92 E C -1.358 174.947 176.600 -0.491 0.000 0.900 92 E CA -0.248 55.923 56.400 -0.382 0.000 0.755 92 E CB 1.686 31.280 29.700 -0.176 0.000 1.117 92 E HN 0.525 nan 8.360 nan 0.000 0.410 93 F N 1.494 121.177 119.950 -0.445 0.000 2.523 93 F HA 0.760 5.283 4.527 -0.008 0.000 0.329 93 F C 0.362 175.853 175.800 -0.515 0.000 1.061 93 F CA -0.760 56.880 58.000 -0.600 0.000 0.967 93 F CB 1.798 39.980 39.000 -1.364 0.000 1.218 93 F HN 0.433 nan 8.300 nan 0.000 0.480 94 A N 0.735 123.463 122.820 -0.154 0.000 2.594 94 A HA 0.758 5.073 4.320 -0.008 0.000 0.295 94 A C -0.789 176.802 177.584 0.011 0.000 1.071 94 A CA -0.504 51.395 52.037 -0.231 0.000 0.685 94 A CB 1.602 20.141 19.000 -0.768 0.000 1.285 94 A HN 0.772 nan 8.150 nan 0.000 0.405 95 T N -2.099 112.507 114.554 0.086 0.000 2.887 95 T HA 0.548 4.893 4.350 -0.008 0.000 0.292 95 T C -0.271 174.582 174.700 0.255 0.000 1.087 95 T CA -0.245 61.967 62.100 0.188 0.000 1.009 95 T CB 1.619 70.566 68.868 0.132 0.000 1.203 95 T HN 0.409 nan 8.240 nan 0.000 0.518 96 D N 0.890 121.449 120.400 0.266 0.000 2.106 96 D HA 0.118 4.753 4.640 -0.008 0.000 0.203 96 D C 1.057 177.499 176.300 0.236 0.000 0.977 96 D CA 1.310 55.465 54.000 0.258 0.000 0.844 96 D CB -0.062 40.870 40.800 0.219 0.000 1.002 96 D HN 0.826 nan 8.370 nan 0.000 0.461 97 K N 1.256 121.703 120.400 0.078 0.000 2.110 97 K HA 0.360 4.675 4.320 -0.008 0.000 0.263 97 K C 0.833 177.135 176.600 -0.497 0.000 0.975 97 K CA -0.200 56.025 56.287 -0.104 0.000 0.895 97 K CB 1.295 33.767 32.500 -0.047 0.000 1.060 97 K HN -0.060 nan 8.250 nan 0.000 0.448 98 V N 1.401 120.682 119.914 -1.056 0.000 2.392 98 V HA -0.258 3.857 4.120 -0.008 0.000 0.249 98 V C 2.255 178.051 176.094 -0.498 0.000 1.059 98 V CA 2.883 64.422 62.300 -1.270 0.000 1.051 98 V CB -0.399 30.777 31.823 -1.080 0.000 0.658 98 V HN 1.001 nan 8.190 nan 0.000 0.455 99 E N -0.082 119.970 120.200 -0.247 0.000 2.118 99 E HA -0.319 4.026 4.350 -0.008 0.000 0.195 99 E C 1.933 178.532 176.600 -0.001 0.000 0.992 99 E CA 2.011 58.377 56.400 -0.056 0.000 0.804 99 E CB -0.544 29.142 29.700 -0.023 0.000 0.741 99 E HN 0.812 nan 8.360 nan 0.000 0.458 100 E N 0.885 121.080 120.200 -0.008 0.000 2.051 100 E HA -0.154 4.191 4.350 -0.008 0.000 0.192 100 E C 2.177 178.916 176.600 0.231 0.000 0.991 100 E CA 0.968 57.451 56.400 0.138 0.000 0.799 100 E CB -0.245 29.569 29.700 0.190 0.000 0.748 100 E HN 0.112 nan 8.360 nan 0.000 0.449 101 L N 0.583 121.848 121.223 0.069 0.000 1.997 101 L HA -0.241 4.094 4.340 -0.008 0.000 0.216 101 L C 2.006 178.935 176.870 0.099 0.000 1.074 101 L CA 1.880 56.751 54.840 0.051 0.000 0.763 101 L CB -0.671 41.279 42.059 -0.181 0.000 0.890 101 L HN 0.048 nan 8.230 nan 0.000 0.434 102 F N 0.353 120.340 119.950 0.062 0.000 2.134 102 F HA -0.148 4.376 4.527 -0.006 0.000 0.299 102 F C 2.672 178.514 175.800 0.069 0.000 1.097 102 F CA 1.536 59.594 58.000 0.097 0.000 1.264 102 F CB -0.896 38.135 39.000 0.051 0.000 1.001 102 F HN 0.321 nan 8.300 nan 0.000 0.479 103 E N -1.281 119.037 120.200 0.197 0.000 2.171 103 E HA -0.264 4.081 4.350 -0.008 0.000 0.197 103 E C 2.017 178.563 176.600 -0.091 0.000 0.997 103 E CA 1.770 58.172 56.400 0.003 0.000 0.810 103 E CB -0.240 29.412 29.700 -0.080 0.000 0.738 103 E HN 0.491 nan 8.360 nan 0.000 0.467 104 W N -0.948 120.303 121.300 -0.082 0.000 2.526 104 W HA 0.010 4.667 4.660 -0.006 0.000 0.294 104 W C 1.933 178.273 176.519 -0.299 0.000 1.181 104 W CA -0.075 57.116 57.345 -0.256 0.000 1.373 104 W CB -0.509 28.707 29.460 -0.408 0.000 1.112 104 W HN 0.079 nan 8.180 nan 0.000 0.545 105 F N 1.767 121.628 119.950 -0.148 0.000 2.027 105 F HA -0.363 4.160 4.527 -0.005 0.000 0.297 105 F C 2.460 178.227 175.800 -0.055 0.000 1.129 105 F CA 2.076 60.008 58.000 -0.113 0.000 1.195 105 F CB -1.115 37.962 39.000 0.127 0.000 0.960 105 F HN -0.147 nan 8.300 nan 0.000 0.485 106 Q N 0.378 120.174 119.800 -0.006 0.000 2.029 106 Q HA -0.201 4.134 4.340 -0.008 0.000 0.209 106 Q C 2.471 178.370 176.000 -0.169 0.000 0.999 106 Q CA 2.253 57.964 55.803 -0.155 0.000 0.857 106 Q CB -1.160 27.521 28.738 -0.095 0.000 0.926 106 Q HN 0.429 nan 8.270 nan 0.000 0.415 107 S N 0.759 116.369 115.700 -0.149 0.000 2.372 107 S HA -0.165 4.300 4.470 -0.008 0.000 0.227 107 S C 2.062 176.596 174.600 -0.111 0.000 1.044 107 S CA 1.411 59.519 58.200 -0.154 0.000 1.050 107 S CB -0.363 62.698 63.200 -0.232 0.000 0.901 107 S HN 0.337 nan 8.310 nan 0.000 0.447 108 I N 0.500 121.018 120.570 -0.087 0.000 2.315 108 I HA -0.128 4.037 4.170 -0.008 0.000 0.248 108 I C 2.734 178.815 176.117 -0.060 0.000 1.117 108 I CA 1.045 62.327 61.300 -0.030 0.000 1.404 108 I CB -0.233 37.782 38.000 0.025 0.000 1.071 108 I HN 0.160 nan 8.210 nan 0.000 0.419 109 R N 1.052 121.452 120.500 -0.167 0.000 2.119 109 R HA -0.096 4.239 4.340 -0.008 0.000 0.222 109 R C 2.099 178.318 176.300 -0.135 0.000 1.088 109 R CA 1.255 57.238 56.100 -0.194 0.000 0.984 109 R CB -0.155 29.898 30.300 -0.411 0.000 0.884 109 R HN 0.361 nan 8.270 nan 0.000 0.447 110 E N 0.439 120.557 120.200 -0.136 0.000 2.482 110 E HA -0.053 4.292 4.350 -0.008 0.000 0.200 110 E C 1.194 177.757 176.600 -0.062 0.000 1.147 110 E CA 0.786 57.127 56.400 -0.098 0.000 0.912 110 E CB -0.547 29.092 29.700 -0.102 0.000 0.938 110 E HN 0.475 nan 8.360 nan 0.000 0.519 111 I N -1.315 119.227 120.570 -0.046 0.000 4.866 111 I HA 0.047 4.212 4.170 -0.008 0.000 0.325 111 I C 1.442 177.563 176.117 0.007 0.000 1.240 111 I CA 0.764 62.056 61.300 -0.014 0.000 1.355 111 I CB 1.202 39.200 38.000 -0.002 0.000 1.395 111 I HN 0.350 nan 8.210 nan 0.000 0.479 112 T N 0.000 114.560 114.554 0.010 0.000 3.816 112 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 112 T CA 0.000 62.119 62.100 0.032 0.000 1.349 112 T CB 0.000 68.906 68.868 0.064 0.000 0.612 112 T HN 0.000 nan 8.240 nan 0.000 0.658