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 3p77_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLTPKVQVY SRFPASAGTK NVLNcFAAGF HPPKISITLM KDGVPMEGAQ DATA SEQUENCE YSDMSFNDDW TFQRLVHADF TPSSGSTYAc KVEHETLKEP QVYKWDPEF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 D N 0.364 120.803 120.400 0.066 0.000 2.355 2 D HA 0.140 4.937 4.640 0.261 0.000 0.218 2 D C 1.051 177.418 176.300 0.111 0.000 1.004 2 D CA 0.826 54.873 54.000 0.078 0.000 0.880 2 D CB -0.407 40.437 40.800 0.073 0.000 0.911 2 D HN 0.688 nan 8.370 nan 0.000 0.528 3 L N -0.779 120.518 121.223 0.124 0.000 4.937 3 L HA -0.210 4.287 4.340 0.261 0.000 0.422 3 L C 0.280 177.271 176.870 0.202 0.000 1.059 3 L CA 0.676 55.628 54.840 0.186 0.000 1.111 3 L CB -2.905 39.298 42.059 0.240 0.000 2.033 3 L HN 0.358 nan 8.230 nan 0.000 0.708 4 T N -2.039 112.601 114.554 0.143 0.000 2.899 4 T HA 0.511 5.018 4.350 0.261 0.000 0.295 4 T C -2.265 172.459 174.700 0.041 0.000 1.033 4 T CA -1.471 60.687 62.100 0.096 0.000 1.084 4 T CB 1.257 70.188 68.868 0.104 0.000 0.979 4 T HN -0.111 nan 8.240 nan 0.000 0.532 5 P HA 0.333 nan 4.420 nan 0.000 0.271 5 P C -0.804 176.481 177.300 -0.025 0.000 1.216 5 P CA -0.430 62.629 63.100 -0.069 0.000 0.771 5 P CB 0.310 31.814 31.700 -0.326 0.000 0.864 6 K N 2.015 122.407 120.400 -0.014 0.000 2.185 6 K HA 0.578 5.054 4.320 0.261 0.000 0.269 6 K C -0.773 175.726 176.600 -0.169 0.000 0.987 6 K CA -0.557 55.695 56.287 -0.059 0.000 0.865 6 K CB 1.170 33.672 32.500 0.004 0.000 1.090 6 K HN 0.121 nan 8.250 nan 0.000 0.450 7 V N 3.252 122.955 119.914 -0.351 0.000 2.789 7 V HA 0.490 4.766 4.120 0.261 0.000 0.311 7 V C -0.935 174.979 176.094 -0.301 0.000 1.073 7 V CA -0.875 61.131 62.300 -0.490 0.000 0.921 7 V CB 1.761 32.898 31.823 -1.144 0.000 1.009 7 V HN 0.843 nan 8.190 nan 0.000 0.426 8 Q N 2.656 122.440 119.800 -0.027 0.000 2.456 8 Q HA 0.896 5.393 4.340 0.261 0.000 0.284 8 Q C -2.145 174.032 176.000 0.296 0.000 1.061 8 Q CA -0.896 54.993 55.803 0.143 0.000 0.799 8 Q CB 2.761 31.605 28.738 0.177 0.000 1.445 8 Q HN 0.394 nan 8.270 nan 0.000 0.411 9 V N 2.160 122.281 119.914 0.345 0.000 2.656 9 V HA 0.704 4.981 4.120 0.261 0.000 0.307 9 V C -1.402 174.974 176.094 0.471 0.000 1.051 9 V CA -0.647 61.812 62.300 0.264 0.000 0.893 9 V CB 1.151 33.105 31.823 0.218 0.000 0.999 9 V HN 0.819 nan 8.190 nan 0.000 0.426 10 Y N 0.956 121.301 120.300 0.075 0.000 2.604 10 Y HA 0.743 5.447 4.550 0.257 0.000 0.331 10 Y C -0.248 175.609 175.900 -0.072 0.000 1.158 10 Y CA -1.303 56.893 58.100 0.160 0.000 1.056 10 Y CB 0.900 39.430 38.460 0.116 0.000 1.330 10 Y HN 0.607 nan 8.280 nan 0.000 0.457 11 S N 1.199 117.007 115.700 0.179 0.000 2.610 11 S HA 0.425 5.052 4.470 0.261 0.000 0.273 11 S C 0.913 175.545 174.600 0.052 0.000 1.274 11 S CA -0.505 57.701 58.200 0.009 0.000 1.023 11 S CB 2.053 65.409 63.200 0.261 0.000 0.962 11 S HN 0.950 nan 8.310 nan 0.000 0.523 12 R N 1.242 121.676 120.500 -0.110 0.000 2.073 12 R HA 0.114 4.611 4.340 0.261 0.000 0.234 12 R C -0.463 175.553 176.300 -0.474 0.000 1.134 12 R CA 1.305 57.193 56.100 -0.354 0.000 0.952 12 R CB -0.713 29.233 30.300 -0.590 0.000 0.850 12 R HN 0.699 nan 8.270 nan 0.000 0.433 13 F N 0.327 120.338 119.950 0.101 0.000 2.507 13 F HA 0.469 5.154 4.527 0.263 0.000 0.327 13 F C -1.805 174.081 175.800 0.145 0.000 1.068 13 F CA -3.117 54.939 58.000 0.094 0.000 0.965 13 F CB 1.115 40.147 39.000 0.053 0.000 1.192 13 F HN -0.090 nan 8.300 nan 0.000 0.476 14 P HA 0.042 nan 4.420 nan 0.000 0.261 14 P C -0.924 176.538 177.300 0.270 0.000 1.173 14 P CA -0.001 63.256 63.100 0.262 0.000 0.760 14 P CB 0.251 32.061 31.700 0.183 0.000 0.783 15 A N 2.915 125.944 122.820 0.347 0.000 2.327 15 A HA 0.557 5.034 4.320 0.261 0.000 0.283 15 A C 0.197 177.848 177.584 0.110 0.000 1.127 15 A CA -0.043 52.213 52.037 0.364 0.000 0.810 15 A CB 0.336 19.802 19.000 0.777 0.000 1.066 15 A HN 0.438 nan 8.150 nan 0.000 0.492 16 S N 0.633 116.234 115.700 -0.165 0.000 2.548 16 S HA 0.598 5.224 4.470 0.261 0.000 0.276 16 S C -0.165 174.062 174.600 -0.622 0.000 1.129 16 S CA -0.009 57.887 58.200 -0.506 0.000 0.931 16 S CB 1.159 64.208 63.200 -0.251 0.000 1.068 16 S HN 1.896 nan 8.310 nan 0.000 0.480 17 A N 2.530 124.773 122.820 -0.961 0.000 2.561 17 A HA 0.468 4.945 4.320 0.261 0.000 0.251 17 A C 1.530 178.976 177.584 -0.230 0.000 1.062 17 A CA 0.811 52.567 52.037 -0.469 0.000 0.761 17 A CB -1.317 17.506 19.000 -0.294 0.000 0.986 17 A HN 2.284 nan 8.150 nan 0.000 0.510 18 G N 2.345 111.059 108.800 -0.142 0.000 2.176 18 G HA2 -0.190 3.926 3.960 0.261 0.000 0.253 18 G HA3 -0.190 3.926 3.960 0.261 0.000 0.253 18 G C 0.331 175.157 174.900 -0.124 0.000 0.979 18 G CA 0.485 45.524 45.100 -0.102 0.000 0.641 18 G HN 1.234 nan 8.290 nan 0.000 0.530 19 T N 1.740 116.195 114.554 -0.166 0.000 2.758 19 T HA 0.486 4.993 4.350 0.261 0.000 0.285 19 T C 0.464 175.057 174.700 -0.177 0.000 0.981 19 T CA -0.482 61.527 62.100 -0.152 0.000 0.965 19 T CB 1.401 70.180 68.868 -0.147 0.000 0.927 19 T HN 0.360 nan 8.240 nan 0.000 0.448 20 K N 3.388 123.704 120.400 -0.140 0.000 2.527 20 K HA 0.144 4.621 4.320 0.261 0.000 0.278 20 K C 0.445 176.993 176.600 -0.087 0.000 0.981 20 K CA 0.191 56.403 56.287 -0.124 0.000 1.009 20 K CB 0.261 32.722 32.500 -0.065 0.000 0.895 20 K HN 0.443 nan 8.250 nan 0.000 0.493 21 N N 0.221 118.888 118.700 -0.055 0.000 3.364 21 N HA 0.415 5.311 4.740 0.261 0.000 0.294 21 N C -1.975 173.701 175.510 0.278 0.000 1.562 21 N CA -0.519 52.614 53.050 0.138 0.000 0.862 21 N CB 1.608 40.091 38.487 -0.007 0.000 1.691 21 N HN 0.131 nan 8.380 nan 0.000 0.572 22 V N 1.561 121.668 119.914 0.322 0.000 2.686 22 V HA 0.512 4.788 4.120 0.261 0.000 0.306 22 V C -0.761 175.311 176.094 -0.038 0.000 1.065 22 V CA -0.729 61.678 62.300 0.178 0.000 0.894 22 V CB 1.829 33.674 31.823 0.037 0.000 1.004 22 V HN 0.538 nan 8.190 nan 0.000 0.424 23 L N 5.033 126.003 121.223 -0.423 0.000 2.295 23 L HA 0.655 5.152 4.340 0.261 0.000 0.285 23 L C -0.299 176.226 176.870 -0.575 0.000 1.035 23 L CA 0.198 54.522 54.840 -0.861 0.000 0.806 23 L CB 1.361 42.483 42.059 -1.561 0.000 1.214 23 L HN 0.619 nan 8.230 nan 0.000 0.426 24 N N 3.438 121.742 118.700 -0.661 0.000 2.361 24 N HA 0.439 5.335 4.740 0.261 0.000 0.302 24 N C -1.411 173.742 175.510 -0.596 0.000 1.074 24 N CA -0.310 52.337 53.050 -0.671 0.000 0.850 24 N CB 1.930 39.725 38.487 -1.154 0.000 1.228 24 N HN 0.614 nan 8.380 nan 0.000 0.491 25 c N 3.067 121.476 118.600 -0.318 0.000 2.396 25 c HA 0.617 5.344 4.570 0.261 0.000 0.321 25 c C -1.186 172.952 174.090 0.080 0.000 1.233 25 c CA -0.845 55.414 56.329 -0.118 0.000 1.440 25 c CB -0.845 41.609 42.510 -0.093 0.000 2.110 25 c HN 0.639 nan 8.230 nan 0.000 0.473 26 F N 5.468 125.446 119.950 0.047 0.000 2.449 26 F HA 0.719 5.413 4.527 0.278 0.000 0.342 26 F C 0.053 175.896 175.800 0.072 0.000 1.127 26 F CA -0.449 57.620 58.000 0.114 0.000 0.975 26 F CB 1.275 40.423 39.000 0.248 0.000 1.146 26 F HN 0.846 nan 8.300 nan 0.000 0.444 27 A N 4.579 127.170 122.820 -0.381 0.000 2.330 27 A HA 0.975 5.452 4.320 0.261 0.000 0.327 27 A C -1.141 176.247 177.584 -0.328 0.000 1.155 27 A CA 0.044 51.911 52.037 -0.282 0.000 0.803 27 A CB 0.904 19.793 19.000 -0.185 0.000 1.208 27 A HN 1.309 nan 8.150 nan 0.000 0.477 28 A N 0.377 123.121 122.820 -0.127 0.000 2.593 28 A HA 0.802 5.278 4.320 0.261 0.000 0.290 28 A C 0.621 178.232 177.584 0.045 0.000 1.126 28 A CA -0.009 51.946 52.037 -0.137 0.000 0.695 28 A CB 0.525 19.384 19.000 -0.235 0.000 1.290 28 A HN 2.681 nan 8.150 nan 0.000 0.414 29 G N -1.153 107.599 108.800 -0.081 0.000 2.136 29 G HA2 -0.044 4.072 3.960 0.261 0.000 0.242 29 G HA3 -0.044 4.072 3.960 0.261 0.000 0.242 29 G C -0.084 174.855 174.900 0.064 0.000 0.989 29 G CA 0.835 45.929 45.100 -0.010 0.000 0.682 29 G HN 2.058 nan 8.290 nan 0.000 0.522 30 F N -1.210 118.756 119.950 0.028 0.000 2.556 30 F HA 0.923 5.629 4.527 0.298 0.000 0.327 30 F C -0.190 175.780 175.800 0.284 0.000 1.059 30 F CA -1.815 56.197 58.000 0.020 0.000 0.953 30 F CB 1.508 40.321 39.000 -0.312 0.000 1.227 30 F HN 0.240 nan 8.300 nan 0.000 0.478 31 H N 0.940 120.284 119.070 0.457 0.000 3.086 31 H HA 0.455 5.168 4.556 0.261 0.000 0.353 31 H C -3.073 172.558 175.328 0.506 0.000 1.134 31 H CA -1.654 54.683 56.048 0.481 0.000 1.248 31 H CB 2.658 32.602 29.762 0.304 0.000 1.878 31 H HN 0.519 nan 8.280 nan 0.000 0.527 32 P HA 0.145 nan 4.420 nan 0.000 0.275 32 P C -2.277 175.009 177.300 -0.024 0.000 1.266 32 P CA -1.399 61.376 63.100 -0.542 0.000 0.793 32 P CB 0.711 32.175 31.700 -0.393 0.000 1.074 33 P HA -0.052 nan 4.420 nan 0.000 0.225 33 P C 0.509 177.821 177.300 0.021 0.000 1.156 33 P CA 1.091 63.971 63.100 -0.367 0.000 0.787 33 P CB 0.175 31.187 31.700 -1.147 0.000 0.802 34 K N 0.860 121.226 120.400 -0.058 0.000 2.447 34 K HA 0.234 4.710 4.320 0.261 0.000 0.281 34 K C -0.387 176.229 176.600 0.027 0.000 1.031 34 K CA 0.112 56.374 56.287 -0.042 0.000 1.019 34 K CB -0.168 32.272 32.500 -0.100 0.000 0.918 34 K HN 0.032 nan 8.250 nan 0.000 0.476 35 I N 2.217 122.784 120.570 -0.005 0.000 2.787 35 I HA 0.138 4.464 4.170 0.261 0.000 0.294 35 I C -1.440 174.646 176.117 -0.052 0.000 1.365 35 I CA -0.427 60.845 61.300 -0.047 0.000 1.029 35 I CB 2.425 40.242 38.000 -0.304 0.000 1.313 35 I HN 0.562 nan 8.210 nan 0.000 0.431 36 S N 7.197 122.871 115.700 -0.044 0.000 2.433 36 S HA 0.671 5.298 4.470 0.261 0.000 0.310 36 S C -0.625 173.979 174.600 0.007 0.000 1.097 36 S CA -0.416 57.775 58.200 -0.014 0.000 1.103 36 S CB 0.978 64.169 63.200 -0.015 0.000 0.992 36 S HN 0.343 nan 8.310 nan 0.000 0.469 37 I N 2.978 123.594 120.570 0.076 0.000 2.468 37 I HA 0.358 4.685 4.170 0.261 0.000 0.285 37 I C -0.600 175.590 176.117 0.121 0.000 1.039 37 I CA -0.302 61.044 61.300 0.075 0.000 1.074 37 I CB 2.104 40.140 38.000 0.061 0.000 1.228 37 I HN 0.439 nan 8.210 nan 0.000 0.436 38 T N 6.646 121.238 114.554 0.063 0.000 2.879 38 T HA 0.518 5.025 4.350 0.261 0.000 0.290 38 T C -0.268 174.436 174.700 0.008 0.000 0.993 38 T CA -0.543 61.589 62.100 0.052 0.000 0.975 38 T CB 1.486 70.385 68.868 0.053 0.000 0.981 38 T HN 0.256 nan 8.240 nan 0.000 0.439 39 L N 4.068 125.269 121.223 -0.037 0.000 2.331 39 L HA 0.527 5.024 4.340 0.261 0.000 0.278 39 L C 0.022 176.882 176.870 -0.017 0.000 1.106 39 L CA -0.377 54.426 54.840 -0.062 0.000 0.824 39 L CB 0.479 42.447 42.059 -0.152 0.000 1.142 39 L HN 0.361 nan 8.230 nan 0.000 0.443 40 M N 4.405 124.012 119.600 0.011 0.000 2.326 40 M HA 0.364 5.001 4.480 0.261 0.000 0.306 40 M C -0.743 175.574 176.300 0.028 0.000 1.054 40 M CA -0.543 54.770 55.300 0.021 0.000 0.922 40 M CB 1.969 34.580 32.600 0.020 0.000 1.632 40 M HN 0.422 nan 8.290 nan 0.000 0.436 41 K N 2.969 123.365 120.400 -0.006 0.000 2.394 41 K HA 0.288 4.765 4.320 0.261 0.000 0.260 41 K C -0.757 175.766 176.600 -0.128 0.000 0.967 41 K CA -0.114 56.094 56.287 -0.132 0.000 0.855 41 K CB 0.830 33.309 32.500 -0.036 0.000 1.101 41 K HN 0.693 nan 8.250 nan 0.000 0.433 42 D N 3.620 123.917 120.400 -0.172 0.000 2.751 42 D HA -0.199 4.597 4.640 0.261 0.000 0.233 42 D C 0.583 176.853 176.300 -0.049 0.000 1.149 42 D CA 1.784 55.725 54.000 -0.099 0.000 0.682 42 D CB -1.178 39.570 40.800 -0.087 0.000 1.068 42 D HN 1.120 nan 8.370 nan 0.000 0.429 43 G N -2.047 106.730 108.800 -0.037 0.000 2.136 43 G HA2 -0.223 3.893 3.960 0.261 0.000 0.242 43 G HA3 -0.223 3.893 3.960 0.261 0.000 0.242 43 G C 0.159 175.053 174.900 -0.010 0.000 0.989 43 G CA 0.217 45.306 45.100 -0.018 0.000 0.682 43 G HN 0.651 nan 8.290 nan 0.000 0.522 44 V N 0.542 120.451 119.914 -0.010 0.000 2.531 44 V HA 0.508 4.785 4.120 0.261 0.000 0.301 44 V C -2.101 173.999 176.094 0.009 0.000 1.034 44 V CA -1.936 60.365 62.300 0.001 0.000 0.865 44 V CB 2.318 34.143 31.823 0.003 0.000 0.995 44 V HN 0.069 nan 8.190 nan 0.000 0.424 45 P HA 0.182 nan 4.420 nan 0.000 0.265 45 P C -0.225 177.088 177.300 0.022 0.000 1.193 45 P CA 0.161 63.272 63.100 0.018 0.000 0.765 45 P CB 0.356 32.069 31.700 0.021 0.000 0.823 46 M N 2.072 121.682 119.600 0.018 0.000 2.233 46 M HA 0.108 4.744 4.480 0.261 0.000 0.350 46 M C 0.907 177.215 176.300 0.014 0.000 1.176 46 M CA 0.405 55.718 55.300 0.022 0.000 1.150 46 M CB 0.361 32.962 32.600 0.003 0.000 1.530 46 M HN 0.315 nan 8.290 nan 0.000 0.459 47 E N 0.890 121.105 120.200 0.026 0.000 2.349 47 E HA 0.300 4.806 4.350 0.261 0.000 0.265 47 E C 0.794 177.397 176.600 0.006 0.000 1.064 47 E CA 0.300 56.713 56.400 0.021 0.000 0.886 47 E CB 0.887 30.604 29.700 0.029 0.000 1.036 47 E HN 0.984 nan 8.360 nan 0.000 0.413 48 G N 1.026 109.829 108.800 0.004 0.000 2.147 48 G HA2 -0.280 3.836 3.960 0.261 0.000 0.244 48 G HA3 -0.280 3.836 3.960 0.261 0.000 0.244 48 G C 0.281 175.139 174.900 -0.070 0.000 1.005 48 G CA 0.120 45.212 45.100 -0.013 0.000 0.713 48 G HN 0.715 nan 8.290 nan 0.000 0.515 49 A N -0.626 122.146 122.820 -0.080 0.000 2.407 49 A HA 0.686 5.162 4.320 0.261 0.000 0.248 49 A C 0.451 177.889 177.584 -0.244 0.000 1.082 49 A CA 0.448 52.342 52.037 -0.239 0.000 0.785 49 A CB 0.441 19.283 19.000 -0.264 0.000 1.020 49 A HN 0.574 nan 8.150 nan 0.000 0.489 50 Q N -0.180 119.275 119.800 -0.574 0.000 2.394 50 Q HA 0.558 5.055 4.340 0.261 0.000 0.273 50 Q C -1.883 173.788 176.000 -0.547 0.000 1.089 50 Q CA -0.328 55.239 55.803 -0.394 0.000 0.812 50 Q CB 2.329 30.785 28.738 -0.469 0.000 1.353 50 Q HN 0.751 nan 8.270 nan 0.000 0.438 51 Y N -0.042 120.216 120.300 -0.070 0.000 2.446 51 Y HA 0.329 5.032 4.550 0.255 0.000 0.345 51 Y C 0.374 176.318 175.900 0.074 0.000 0.984 51 Y CA -0.923 57.185 58.100 0.013 0.000 1.058 51 Y CB 2.012 40.475 38.460 0.005 0.000 1.220 51 Y HN 0.601 nan 8.280 nan 0.000 0.455 52 S N 1.109 116.941 115.700 0.220 0.000 2.603 52 S HA 0.195 4.822 4.470 0.261 0.000 0.268 52 S C -0.449 174.259 174.600 0.181 0.000 1.317 52 S CA -1.107 57.208 58.200 0.191 0.000 1.012 52 S CB 0.638 63.955 63.200 0.196 0.000 0.926 52 S HN 0.558 nan 8.310 nan 0.000 0.539 53 D N 1.736 122.221 120.400 0.143 0.000 2.455 53 D HA 0.037 4.833 4.640 0.261 0.000 0.241 53 D C 0.366 176.756 176.300 0.150 0.000 1.138 53 D CA 0.082 54.159 54.000 0.127 0.000 0.877 53 D CB 0.286 41.145 40.800 0.099 0.000 1.187 53 D HN 0.546 nan 8.370 nan 0.000 0.451 54 M N 2.336 122.029 119.600 0.155 0.000 2.286 54 M HA -0.064 4.573 4.480 0.261 0.000 0.365 54 M C -0.146 176.307 176.300 0.254 0.000 1.443 54 M CA 0.617 56.039 55.300 0.204 0.000 0.951 54 M CB -0.115 32.577 32.600 0.153 0.000 1.961 54 M HN 0.269 nan 8.290 nan 0.000 0.468 55 S N 3.735 119.615 115.700 0.301 0.000 2.776 55 S HA 0.940 5.566 4.470 0.261 0.000 0.292 55 S C -1.635 173.163 174.600 0.330 0.000 1.187 55 S CA -0.663 57.671 58.200 0.223 0.000 0.834 55 S CB 0.813 64.024 63.200 0.019 0.000 1.199 55 S HN 0.723 nan 8.310 nan 0.000 0.514 56 F N 0.216 120.187 119.950 0.035 0.000 2.686 56 F HA 0.676 5.359 4.527 0.259 0.000 0.311 56 F C -0.631 175.088 175.800 -0.134 0.000 1.128 56 F CA -1.128 56.789 58.000 -0.139 0.000 0.946 56 F CB 0.477 39.247 39.000 -0.384 0.000 1.336 56 F HN 0.497 nan 8.300 nan 0.000 0.457 57 N N 1.071 119.801 118.700 0.051 0.000 2.413 57 N HA 0.127 5.024 4.740 0.261 0.000 0.266 57 N C 0.887 176.342 175.510 -0.091 0.000 1.238 57 N CA 0.201 53.225 53.050 -0.045 0.000 0.972 57 N CB 0.729 39.188 38.487 -0.045 0.000 1.210 57 N HN 0.885 nan 8.380 nan 0.000 0.547 58 D N -0.342 119.949 120.400 -0.182 0.000 2.228 58 D HA -0.231 4.565 4.640 0.261 0.000 0.203 58 D C 0.371 176.388 176.300 -0.472 0.000 0.988 58 D CA 1.158 54.971 54.000 -0.312 0.000 0.864 58 D CB -0.265 40.402 40.800 -0.222 0.000 0.928 58 D HN 0.702 nan 8.370 nan 0.000 0.469 59 D N -1.582 118.639 120.400 -0.297 0.000 2.328 59 D HA -0.121 4.675 4.640 0.261 0.000 0.226 59 D C 0.362 176.578 176.300 -0.140 0.000 1.066 59 D CA -0.288 53.569 54.000 -0.239 0.000 0.861 59 D CB -0.976 39.770 40.800 -0.090 0.000 0.912 59 D HN 0.561 nan 8.370 nan 0.000 0.521 60 W N -0.351 120.879 121.300 -0.118 0.000 1.440 60 W HA -0.286 4.527 4.660 0.255 0.000 0.242 60 W C 0.448 176.654 176.519 -0.523 0.000 0.991 60 W CA 0.579 57.712 57.345 -0.354 0.000 0.407 60 W CB -2.545 26.684 29.460 -0.386 0.000 1.999 60 W HN 0.186 nan 8.180 nan 0.000 1.219 61 T N -0.539 113.928 114.554 -0.146 0.000 2.918 61 T HA 0.469 4.975 4.350 0.261 0.000 0.302 61 T C -0.099 174.375 174.700 -0.376 0.000 1.045 61 T CA -0.354 61.610 62.100 -0.227 0.000 1.114 61 T CB 0.964 69.772 68.868 -0.100 0.000 0.965 61 T HN -0.008 nan 8.240 nan 0.000 0.540 62 F N 1.760 121.495 119.950 -0.359 0.000 2.370 62 F HA 0.464 5.143 4.527 0.253 0.000 0.324 62 F C 0.998 176.206 175.800 -0.986 0.000 1.116 62 F CA -0.380 57.279 58.000 -0.569 0.000 1.123 62 F CB 1.143 39.767 39.000 -0.625 0.000 1.238 62 F HN 0.758 nan 8.300 nan 0.000 0.536 63 Q N 1.398 121.038 119.800 -0.266 0.000 2.482 63 Q HA 0.692 5.189 4.340 0.261 0.000 0.286 63 Q C -1.555 174.511 176.000 0.110 0.000 1.007 63 Q CA -1.365 54.340 55.803 -0.164 0.000 0.801 63 Q CB 3.212 31.852 28.738 -0.164 0.000 1.455 63 Q HN 0.769 nan 8.270 nan 0.000 0.398 64 R N 1.163 121.707 120.500 0.075 0.000 2.566 64 R HA 0.528 5.024 4.340 0.261 0.000 0.271 64 R C -2.159 174.259 176.300 0.197 0.000 1.071 64 R CA -0.724 55.495 56.100 0.199 0.000 0.915 64 R CB 1.893 32.349 30.300 0.259 0.000 1.228 64 R HN 0.704 nan 8.270 nan 0.000 0.449 65 L N 4.560 125.988 121.223 0.341 0.000 2.282 65 L HA 0.566 5.063 4.340 0.261 0.000 0.288 65 L C -1.409 175.536 176.870 0.124 0.000 1.033 65 L CA -0.376 54.664 54.840 0.333 0.000 0.807 65 L CB 1.890 44.144 42.059 0.325 0.000 1.209 65 L HN 0.442 nan 8.230 nan 0.000 0.423 66 V N 5.470 125.375 119.914 -0.015 0.000 2.555 66 V HA 0.601 4.877 4.120 0.261 0.000 0.302 66 V C -0.493 175.476 176.094 -0.207 0.000 1.038 66 V CA -0.568 61.566 62.300 -0.277 0.000 0.887 66 V CB 1.478 33.039 31.823 -0.436 0.000 0.991 66 V HN 0.958 nan 8.190 nan 0.000 0.434 67 H N 2.388 121.256 119.070 -0.337 0.000 2.961 67 H HA 0.907 5.619 4.556 0.260 0.000 0.371 67 H C -1.108 174.066 175.328 -0.255 0.000 1.190 67 H CA -1.014 54.858 56.048 -0.295 0.000 1.138 67 H CB 2.345 31.968 29.762 -0.231 0.000 1.816 67 H HN 0.784 nan 8.280 nan 0.000 0.551 68 A N 2.320 125.025 122.820 -0.191 0.000 2.488 68 A HA 0.324 4.801 4.320 0.261 0.000 0.298 68 A C -1.175 176.397 177.584 -0.021 0.000 1.044 68 A CA -0.890 51.056 52.037 -0.153 0.000 0.693 68 A CB 1.399 20.293 19.000 -0.176 0.000 1.272 68 A HN 0.699 nan 8.150 nan 0.000 0.402 69 D N 1.503 121.941 120.400 0.063 0.000 2.455 69 D HA 0.483 5.279 4.640 0.261 0.000 0.241 69 D C -0.349 176.090 176.300 0.232 0.000 1.138 69 D CA 1.376 55.464 54.000 0.147 0.000 0.877 69 D CB 0.332 41.196 40.800 0.106 0.000 1.187 69 D HN 0.516 nan 8.370 nan 0.000 0.451 70 F N -1.637 118.284 119.950 -0.048 0.000 2.713 70 F HA 0.476 5.162 4.527 0.265 0.000 0.311 70 F C -1.165 174.614 175.800 -0.035 0.000 1.141 70 F CA -1.262 56.710 58.000 -0.047 0.000 0.939 70 F CB 0.905 39.841 39.000 -0.108 0.000 1.325 70 F HN -0.036 nan 8.300 nan 0.000 0.453 71 T N 4.106 118.511 114.554 -0.249 0.000 2.893 71 T HA 0.442 4.949 4.350 0.261 0.000 0.324 71 T C -2.822 171.655 174.700 -0.371 0.000 1.082 71 T CA -1.145 60.736 62.100 -0.365 0.000 0.983 71 T CB 0.898 69.694 68.868 -0.119 0.000 1.005 71 T HN 0.419 nan 8.240 nan 0.000 0.475 72 P HA 0.173 nan 4.420 nan 0.000 0.267 72 P C -0.445 176.986 177.300 0.218 0.000 1.205 72 P CA -0.135 62.858 63.100 -0.178 0.000 0.765 72 P CB 0.750 32.443 31.700 -0.011 0.000 0.828 73 S N 2.160 118.152 115.700 0.487 0.000 2.473 73 S HA 0.441 5.068 4.470 0.261 0.000 0.307 73 S C 0.060 174.939 174.600 0.466 0.000 1.094 73 S CA -0.583 57.846 58.200 0.382 0.000 1.070 73 S CB 0.470 63.838 63.200 0.280 0.000 1.019 73 S HN 0.475 nan 8.310 nan 0.000 0.480 74 S N 3.443 119.390 115.700 0.413 0.000 2.572 74 S HA 0.495 5.122 4.470 0.261 0.000 0.279 74 S C 1.312 176.031 174.600 0.198 0.000 1.341 74 S CA 0.231 58.634 58.200 0.338 0.000 1.043 74 S CB 0.271 63.669 63.200 0.329 0.000 0.887 74 S HN 2.258 nan 8.310 nan 0.000 0.516 75 G N 1.609 110.486 108.800 0.128 0.000 2.162 75 G HA2 -0.235 3.881 3.960 0.261 0.000 0.260 75 G HA3 -0.235 3.881 3.960 0.261 0.000 0.260 75 G C 0.142 175.076 174.900 0.057 0.000 0.976 75 G CA 0.262 45.408 45.100 0.076 0.000 0.655 75 G HN 1.013 nan 8.290 nan 0.000 0.533 76 S N -0.313 115.436 115.700 0.082 0.000 2.593 76 S HA 0.753 5.379 4.470 0.261 0.000 0.297 76 S C 0.106 174.639 174.600 -0.112 0.000 1.112 76 S CA -0.131 58.028 58.200 -0.068 0.000 1.043 76 S CB 1.866 64.964 63.200 -0.169 0.000 1.054 76 S HN 0.346 nan 8.310 nan 0.000 0.516 77 T N 2.771 117.188 114.554 -0.230 0.000 2.779 77 T HA 0.506 5.013 4.350 0.261 0.000 0.280 77 T C -1.324 173.223 174.700 -0.256 0.000 0.987 77 T CA -0.197 61.838 62.100 -0.108 0.000 0.966 77 T CB 0.229 69.074 68.868 -0.038 0.000 0.933 77 T HN 0.406 nan 8.240 nan 0.000 0.442 78 Y N 1.342 121.779 120.300 0.229 0.000 2.409 78 Y HA 0.720 5.425 4.550 0.259 0.000 0.339 78 Y C 0.370 176.373 175.900 0.172 0.000 1.033 78 Y CA -0.853 57.367 58.100 0.200 0.000 1.094 78 Y CB 1.683 40.307 38.460 0.273 0.000 1.210 78 Y HN 0.821 nan 8.280 nan 0.000 0.456 79 A N 0.875 123.824 122.820 0.215 0.000 2.602 79 A HA 0.679 5.156 4.320 0.261 0.000 0.290 79 A C -1.836 175.811 177.584 0.106 0.000 1.114 79 A CA -0.761 51.375 52.037 0.165 0.000 0.683 79 A CB 1.183 20.248 19.000 0.109 0.000 1.281 79 A HN 0.830 nan 8.150 nan 0.000 0.416 80 c N 0.931 119.613 118.600 0.137 0.000 2.345 80 c HA 0.785 5.512 4.570 0.261 0.000 0.323 80 c C -0.206 173.986 174.090 0.170 0.000 1.276 80 c CA -0.560 55.836 56.329 0.112 0.000 1.543 80 c CB -0.025 42.541 42.510 0.094 0.000 2.211 80 c HN 0.870 nan 8.230 nan 0.000 0.493 81 K N 4.931 125.394 120.400 0.105 0.000 2.235 81 K HA 0.766 5.242 4.320 0.261 0.000 0.266 81 K C -1.417 175.239 176.600 0.092 0.000 0.980 81 K CA -0.424 55.921 56.287 0.097 0.000 0.849 81 K CB 1.320 33.849 32.500 0.048 0.000 1.098 81 K HN 0.599 nan 8.250 nan 0.000 0.445 82 V N 3.929 123.913 119.914 0.117 0.000 2.540 82 V HA 0.351 4.628 4.120 0.261 0.000 0.302 82 V C -0.801 175.324 176.094 0.051 0.000 1.035 82 V CA -0.785 61.557 62.300 0.069 0.000 0.873 82 V CB 1.749 33.619 31.823 0.078 0.000 0.992 82 V HN 0.847 nan 8.190 nan 0.000 0.428 83 E N 3.598 123.811 120.200 0.021 0.000 2.210 83 E HA 0.570 5.076 4.350 0.261 0.000 0.266 83 E C -1.257 175.371 176.600 0.047 0.000 0.883 83 E CA -0.626 55.790 56.400 0.026 0.000 0.761 83 E CB 2.426 32.127 29.700 0.003 0.000 1.156 83 E HN 0.739 nan 8.360 nan 0.000 0.412 84 H N 1.877 120.904 119.070 -0.071 0.000 3.079 84 H HA 0.023 4.576 4.556 -0.004 0.000 0.356 84 H C 0.132 175.436 175.328 -0.040 0.000 1.221 84 H CA -0.274 55.721 56.048 -0.089 0.000 1.185 84 H CB 1.762 31.445 29.762 -0.132 0.000 1.882 84 H HN 0.796 nan 8.280 nan 0.000 0.543 85 E N 0.977 120.841 120.200 -0.559 0.000 2.409 85 E HA -0.118 4.389 4.350 0.261 0.000 0.198 85 E C 0.831 177.352 176.600 -0.130 0.000 1.024 85 E CA 1.449 57.673 56.400 -0.294 0.000 0.861 85 E CB -0.007 29.522 29.700 -0.284 0.000 0.788 85 E HN 0.581 nan 8.360 nan 0.000 0.521 86 T N -0.735 113.820 114.554 0.001 0.000 3.085 86 T HA 0.116 4.623 4.350 0.261 0.000 0.263 86 T C 0.845 175.616 174.700 0.118 0.000 1.127 86 T CA 0.061 62.252 62.100 0.152 0.000 1.103 86 T CB -0.197 68.858 68.868 0.311 0.000 0.921 86 T HN 0.049 nan 8.240 nan 0.000 0.510 87 L N 1.303 122.585 121.223 0.099 0.000 2.307 87 L HA 0.489 4.985 4.340 0.261 0.000 0.284 87 L C 1.117 178.009 176.870 0.036 0.000 1.023 87 L CA -1.221 53.664 54.840 0.075 0.000 0.810 87 L CB 1.702 43.815 42.059 0.089 0.000 1.231 87 L HN -0.198 nan 8.230 nan 0.000 0.423 88 K N 1.536 121.953 120.400 0.029 0.000 2.097 88 K HA -0.023 4.454 4.320 0.261 0.000 0.205 88 K C 0.015 176.619 176.600 0.007 0.000 1.050 88 K CA 1.186 57.481 56.287 0.014 0.000 0.938 88 K CB 0.085 32.593 32.500 0.013 0.000 0.718 88 K HN 0.599 nan 8.250 nan 0.000 0.442 89 E N -0.758 119.447 120.200 0.010 0.000 2.393 89 E HA 0.317 4.823 4.350 0.261 0.000 0.273 89 E C -2.781 173.824 176.600 0.008 0.000 0.918 89 E CA -2.332 54.069 56.400 0.003 0.000 0.773 89 E CB 1.450 31.147 29.700 -0.004 0.000 1.275 89 E HN -0.203 nan 8.360 nan 0.000 0.451 90 P HA 0.008 nan 4.420 nan 0.000 0.265 90 P C -0.979 176.317 177.300 -0.006 0.000 1.193 90 P CA -0.065 63.041 63.100 0.010 0.000 0.765 90 P CB 0.471 32.173 31.700 0.004 0.000 0.823 91 Q N 1.340 121.146 119.800 0.010 0.000 2.274 91 Q HA 0.511 5.007 4.340 0.261 0.000 0.260 91 Q C -0.386 175.540 176.000 -0.124 0.000 0.974 91 Q CA -0.825 54.933 55.803 -0.075 0.000 0.876 91 Q CB 2.176 30.908 28.738 -0.009 0.000 1.297 91 Q HN 0.325 nan 8.270 nan 0.000 0.446 92 V N -0.543 119.175 119.914 -0.327 0.000 2.628 92 V HA 0.674 4.950 4.120 0.261 0.000 0.306 92 V C -1.296 174.475 176.094 -0.538 0.000 1.045 92 V CA -0.856 61.297 62.300 -0.244 0.000 0.905 92 V CB 1.452 33.214 31.823 -0.103 0.000 0.997 92 V HN 0.623 nan 8.190 nan 0.000 0.436 93 Y N 1.902 122.230 120.300 0.047 0.000 2.338 93 Y HA 0.567 5.258 4.550 0.235 0.000 0.333 93 Y C 0.217 176.176 175.900 0.099 0.000 0.968 93 Y CA -0.661 57.481 58.100 0.069 0.000 1.123 93 Y CB 2.027 40.532 38.460 0.075 0.000 1.165 93 Y HN 0.740 nan 8.280 nan 0.000 0.452 94 K N 2.746 123.265 120.400 0.198 0.000 2.174 94 K HA 0.156 4.633 4.320 0.261 0.000 0.275 94 K C -0.975 175.795 176.600 0.283 0.000 1.015 94 K CA -0.594 55.811 56.287 0.197 0.000 0.933 94 K CB 0.781 33.348 32.500 0.112 0.000 1.025 94 K HN 0.781 nan 8.250 nan 0.000 0.463 95 W N 5.046 126.417 121.300 0.118 0.000 2.311 95 W HA 0.115 4.930 4.660 0.258 0.000 0.310 95 W C -0.461 176.113 176.519 0.091 0.000 1.274 95 W CA -0.527 56.884 57.345 0.111 0.000 1.215 95 W CB 0.550 30.076 29.460 0.111 0.000 1.227 95 W HN 0.495 nan 8.180 nan 0.000 0.523 96 D N 8.647 128.873 120.400 -0.291 0.000 2.336 96 D HA 0.129 4.925 4.640 0.261 0.000 0.249 96 D C -1.200 174.425 176.300 -1.126 0.000 1.213 96 D CA -2.048 51.661 54.000 -0.485 0.000 0.870 96 D CB 1.723 42.390 40.800 -0.222 0.000 1.076 96 D HN 0.230 nan 8.370 nan 0.000 0.483 97 P HA -0.090 nan 4.420 nan 0.000 0.223 97 P C -0.164 176.673 177.300 -0.772 0.000 1.151 97 P CA 0.595 62.686 63.100 -1.681 0.000 0.787 97 P CB 0.291 31.139 31.700 -1.421 0.000 0.788 98 E N -1.771 118.137 120.200 -0.486 0.000 2.791 98 E HA -0.217 4.289 4.350 0.261 0.000 0.271 98 E C 0.108 176.719 176.600 0.019 0.000 1.044 98 E CA 0.987 57.292 56.400 -0.158 0.000 0.814 98 E CB -2.726 26.960 29.700 -0.023 0.000 1.400 98 E HN 0.528 nan 8.360 nan 0.000 0.423 99 F N 0.000 119.889 119.950 -0.102 0.000 2.286 99 F HA 0.000 4.684 4.527 0.262 0.000 0.279 99 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574