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 1z8u_1_C DATA FIRST_RESID 1 DATA SEQUENCE MALLKANKDL ISAGLKEFSV LLNQQVFNDA LVSEEDMVTV VEDWMNFYIN DATA SEQUENCE YYRQQVTGEP QERDKALQEL RQELNTLANP FLAKYRDFLK S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 A N 1.741 124.556 122.820 -0.009 0.000 2.307 2 A HA 0.576 4.895 4.320 -0.002 0.000 0.227 2 A C -0.351 177.225 177.584 -0.013 0.000 2.319 2 A CA 0.442 52.472 52.037 -0.010 0.000 1.868 2 A CB 0.219 19.213 19.000 -0.009 0.000 0.663 2 A HN 1.437 nan 8.150 nan 0.000 0.871 3 L N -1.066 120.148 121.223 -0.014 0.000 1.268 3 L HA 0.379 4.719 4.340 -0.002 0.000 0.077 3 L C -0.265 176.593 176.870 -0.019 0.000 1.481 3 L CA 1.417 56.246 54.840 -0.018 0.000 1.138 3 L CB -0.722 41.328 42.059 -0.016 0.000 2.323 3 L HN 1.041 nan 8.230 nan 0.000 0.449 4 L N 2.263 123.477 121.223 -0.016 0.000 2.785 4 L HA -0.236 4.103 4.340 -0.002 0.000 0.590 4 L C 1.072 177.932 176.870 -0.017 0.000 1.000 4 L CA 0.619 55.450 54.840 -0.015 0.000 1.306 4 L CB -0.013 42.037 42.059 -0.015 0.000 1.738 4 L HN 0.636 nan 8.230 nan 0.000 0.846 5 K N 3.780 124.171 120.400 -0.014 0.000 2.032 5 K HA -0.237 4.082 4.320 -0.002 0.000 0.218 5 K C 1.735 178.325 176.600 -0.016 0.000 1.054 5 K CA 2.859 59.137 56.287 -0.014 0.000 0.941 5 K CB -0.388 32.106 32.500 -0.010 0.000 0.720 5 K HN 0.793 nan 8.250 nan 0.000 0.449 6 A N 0.923 123.735 122.820 -0.013 0.000 1.903 6 A HA -0.276 4.043 4.320 -0.002 0.000 0.219 6 A C 1.991 179.563 177.584 -0.018 0.000 1.191 6 A CA 2.351 54.382 52.037 -0.011 0.000 0.638 6 A CB -0.904 18.092 19.000 -0.007 0.000 0.823 6 A HN 0.536 nan 8.150 nan 0.000 0.451 7 N N -0.577 118.107 118.700 -0.026 0.000 2.188 7 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 7 N C 1.642 177.114 175.510 -0.064 0.000 1.018 7 N CA 1.523 54.547 53.050 -0.042 0.000 0.858 7 N CB -0.365 38.099 38.487 -0.038 0.000 0.989 7 N HN 0.685 nan 8.380 nan 0.000 0.426 8 K N 0.897 121.267 120.400 -0.049 0.000 2.209 8 K HA -0.090 4.230 4.320 -0.002 0.000 0.204 8 K C 0.837 177.403 176.600 -0.058 0.000 1.048 8 K CA 1.097 57.351 56.287 -0.054 0.000 0.940 8 K CB 0.190 32.668 32.500 -0.036 0.000 0.729 8 K HN 0.116 nan 8.250 nan 0.000 0.451 9 D N 0.560 120.933 120.400 -0.044 0.000 2.103 9 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 9 D C 1.892 178.162 176.300 -0.050 0.000 0.978 9 D CA 0.747 54.727 54.000 -0.033 0.000 0.829 9 D CB 0.008 40.801 40.800 -0.012 0.000 0.981 9 D HN 0.108 nan 8.370 nan 0.000 0.464 10 L N 1.366 122.547 121.223 -0.069 0.000 2.012 10 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 10 L C 2.500 179.159 176.870 -0.351 0.000 1.073 10 L CA 1.134 55.900 54.840 -0.122 0.000 0.748 10 L CB -0.890 41.110 42.059 -0.098 0.000 0.891 10 L HN 0.060 nan 8.230 nan 0.000 0.431 11 I N -1.383 118.990 120.570 -0.329 0.000 2.208 11 I HA -0.331 3.838 4.170 -0.002 0.000 0.245 11 I C 2.359 178.361 176.117 -0.192 0.000 1.097 11 I CA 1.268 62.368 61.300 -0.333 0.000 1.363 11 I CB -0.404 37.474 38.000 -0.204 0.000 1.051 11 I HN 0.197 nan 8.210 nan 0.000 0.413 12 S N 0.845 116.478 115.700 -0.111 0.000 2.368 12 S HA -0.147 4.322 4.470 -0.002 0.000 0.225 12 S C 2.274 176.865 174.600 -0.016 0.000 1.030 12 S CA 1.242 59.413 58.200 -0.049 0.000 0.999 12 S CB -0.401 62.781 63.200 -0.030 0.000 0.844 12 S HN 0.548 nan 8.310 nan 0.000 0.459 13 A N 1.927 124.740 122.820 -0.012 0.000 1.845 13 A HA 0.055 4.374 4.320 -0.002 0.000 0.215 13 A C 2.414 180.077 177.584 0.133 0.000 1.195 13 A CA 1.812 53.888 52.037 0.065 0.000 0.616 13 A CB -1.668 17.397 19.000 0.109 0.000 0.832 13 A HN 0.506 nan 8.150 nan 0.000 0.443 14 G N -0.175 108.696 108.800 0.119 0.000 2.476 14 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 14 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 14 G C 1.549 176.621 174.900 0.287 0.000 1.164 14 G CA 1.208 46.516 45.100 0.347 0.000 0.768 14 G HN 0.439 nan 8.290 nan 0.000 0.560 15 L N -0.191 121.086 121.223 0.090 0.000 2.191 15 L HA -0.016 4.323 4.340 -0.002 0.000 0.212 15 L C 2.814 179.751 176.870 0.111 0.000 1.103 15 L CA 1.272 56.159 54.840 0.079 0.000 0.769 15 L CB -0.239 41.828 42.059 0.012 0.000 0.908 15 L HN 0.229 nan 8.230 nan 0.000 0.438 16 K N 0.263 120.719 120.400 0.095 0.000 2.116 16 K HA -0.138 4.181 4.320 -0.002 0.000 0.203 16 K C 1.905 178.556 176.600 0.084 0.000 1.052 16 K CA 1.017 57.345 56.287 0.067 0.000 0.952 16 K CB 0.175 32.705 32.500 0.049 0.000 0.729 16 K HN 0.277 nan 8.250 nan 0.000 0.446 17 E N -0.460 119.837 120.200 0.162 0.000 2.150 17 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 17 E C 1.562 178.300 176.600 0.231 0.000 0.985 17 E CA 0.804 57.319 56.400 0.191 0.000 0.814 17 E CB -0.040 29.809 29.700 0.248 0.000 0.752 17 E HN 0.224 nan 8.360 nan 0.000 0.466 18 F N 0.534 120.499 119.950 0.026 0.000 2.259 18 F HA -0.040 4.486 4.527 -0.002 0.000 0.298 18 F C 2.337 177.999 175.800 -0.229 0.000 1.088 18 F CA 0.836 58.663 58.000 -0.289 0.000 1.358 18 F CB -0.001 38.675 39.000 -0.541 0.000 1.040 18 F HN -0.145 nan 8.300 nan 0.000 0.505 19 S N -0.911 114.712 115.700 -0.128 0.000 2.414 19 S HA -0.100 4.369 4.470 -0.002 0.000 0.227 19 S C 2.206 176.674 174.600 -0.221 0.000 1.022 19 S CA 0.960 59.042 58.200 -0.196 0.000 0.958 19 S CB -0.512 62.651 63.200 -0.062 0.000 0.797 19 S HN 0.302 nan 8.310 nan 0.000 0.493 20 V N 1.437 121.254 119.914 -0.161 0.000 2.719 20 V HA 0.015 4.134 4.120 -0.002 0.000 0.252 20 V C 1.940 177.892 176.094 -0.236 0.000 1.065 20 V CA 1.431 63.640 62.300 -0.151 0.000 1.086 20 V CB -0.247 31.525 31.823 -0.085 0.000 0.700 20 V HN 0.516 nan 8.190 nan 0.000 0.467 21 L N 0.064 121.085 121.223 -0.336 0.000 2.056 21 L HA -0.008 4.331 4.340 -0.002 0.000 0.207 21 L C 2.154 178.652 176.870 -0.620 0.000 1.078 21 L CA 2.155 56.697 54.840 -0.497 0.000 0.749 21 L CB -0.535 41.146 42.059 -0.630 0.000 0.901 21 L HN 0.326 nan 8.230 nan 0.000 0.433 22 L N -0.431 120.366 121.223 -0.710 0.000 2.109 22 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 22 L C 2.228 178.887 176.870 -0.352 0.000 1.086 22 L CA 0.809 55.221 54.840 -0.713 0.000 0.760 22 L CB -0.864 40.699 42.059 -0.827 0.000 0.910 22 L HN 0.332 nan 8.230 nan 0.000 0.437 23 N N 0.697 119.236 118.700 -0.269 0.000 2.223 23 N HA -0.195 4.544 4.740 -0.002 0.000 0.185 23 N C 1.789 177.208 175.510 -0.151 0.000 1.016 23 N CA 1.217 54.168 53.050 -0.165 0.000 0.863 23 N CB -0.151 38.258 38.487 -0.131 0.000 0.983 23 N HN 0.596 nan 8.380 nan 0.000 0.429 24 Q N -0.216 119.483 119.800 -0.168 0.000 2.444 24 Q HA 0.067 4.407 4.340 -0.002 0.000 0.206 24 Q C -0.207 175.732 176.000 -0.101 0.000 0.948 24 Q CA 0.183 55.910 55.803 -0.126 0.000 0.946 24 Q CB 0.098 28.762 28.738 -0.123 0.000 1.027 24 Q HN 0.077 nan 8.270 nan 0.000 0.513 25 Q N 1.352 121.091 119.800 -0.102 0.000 2.311 25 Q HA 0.195 4.534 4.340 -0.002 0.000 0.272 25 Q C -0.792 175.165 176.000 -0.072 0.000 1.012 25 Q CA 0.096 55.903 55.803 0.006 0.000 0.891 25 Q CB 1.627 30.477 28.738 0.188 0.000 1.201 25 Q HN 0.086 nan 8.270 nan 0.000 0.391 26 V N 5.239 125.148 119.914 -0.008 0.000 2.304 26 V HA 0.099 4.218 4.120 -0.002 0.000 0.278 26 V C 0.785 176.904 176.094 0.042 0.000 1.018 26 V CA -0.408 61.856 62.300 -0.059 0.000 0.814 26 V CB 0.291 32.107 31.823 -0.012 0.000 1.021 26 V HN 0.646 nan 8.190 nan 0.000 0.440 27 F N 1.880 121.695 119.950 -0.225 0.000 2.120 27 F HA -0.160 4.367 4.527 -0.001 0.000 0.300 27 F C 2.281 177.850 175.800 -0.385 0.000 1.095 27 F CA 1.546 59.266 58.000 -0.468 0.000 1.249 27 F CB -0.630 37.592 39.000 -1.297 0.000 0.995 27 F HN 0.576 nan 8.300 nan 0.000 0.480 28 N N 0.286 118.960 118.700 -0.045 0.000 2.635 28 N HA -0.140 4.599 4.740 -0.002 0.000 0.191 28 N C 0.217 175.832 175.510 0.175 0.000 1.155 28 N CA 0.976 54.159 53.050 0.222 0.000 0.927 28 N CB -0.155 38.478 38.487 0.243 0.000 0.976 28 N HN 0.339 nan 8.380 nan 0.000 0.448 29 D N -1.264 119.217 120.400 0.135 0.000 2.520 29 D HA 0.160 4.800 4.640 -0.002 0.000 0.223 29 D C 1.281 177.655 176.300 0.124 0.000 1.186 29 D CA -0.076 53.995 54.000 0.118 0.000 0.821 29 D CB 0.356 41.207 40.800 0.086 0.000 1.072 29 D HN 0.159 nan 8.370 nan 0.000 0.518 30 A N 0.910 123.826 122.820 0.159 0.000 1.902 30 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 30 A C 1.891 179.544 177.584 0.115 0.000 1.181 30 A CA 1.096 53.207 52.037 0.124 0.000 0.623 30 A CB -0.277 18.779 19.000 0.092 0.000 0.818 30 A HN 0.313 nan 8.150 nan 0.000 0.443 31 L N -3.279 118.040 121.223 0.160 0.000 5.121 31 L HA -0.246 4.094 4.340 -0.002 0.000 0.402 31 L C 1.028 177.968 176.870 0.118 0.000 0.826 31 L CA 0.581 55.495 54.840 0.122 0.000 2.021 31 L CB -1.874 40.233 42.059 0.079 0.000 1.272 31 L HN 0.390 nan 8.230 nan 0.000 0.617 32 V N 1.346 121.327 119.914 0.112 0.000 3.096 32 V HA 0.297 4.416 4.120 -0.002 0.000 0.306 32 V C 1.060 177.257 176.094 0.172 0.000 1.088 32 V CA 0.565 62.915 62.300 0.082 0.000 1.129 32 V CB 1.752 33.560 31.823 -0.024 0.000 1.014 32 V HN 0.423 nan 8.190 nan 0.000 0.486 33 S N 3.041 118.808 115.700 0.112 0.000 2.693 33 S HA 0.302 4.771 4.470 -0.002 0.000 0.276 33 S C 1.031 175.732 174.600 0.169 0.000 1.192 33 S CA 0.284 58.552 58.200 0.114 0.000 0.994 33 S CB 1.236 64.465 63.200 0.048 0.000 1.012 33 S HN 0.955 nan 8.310 nan 0.000 0.550 34 E N 0.610 120.885 120.200 0.125 0.000 2.038 34 E HA -0.299 4.050 4.350 -0.002 0.000 0.195 34 E C 1.798 178.440 176.600 0.070 0.000 1.000 34 E CA 1.682 58.160 56.400 0.129 0.000 0.803 34 E CB -0.454 29.267 29.700 0.034 0.000 0.750 34 E HN 0.850 nan 8.360 nan 0.000 0.448 35 E N 0.172 120.394 120.200 0.036 0.000 2.049 35 E HA -0.266 4.083 4.350 -0.002 0.000 0.198 35 E C 1.599 178.199 176.600 -0.001 0.000 1.007 35 E CA 1.892 58.301 56.400 0.015 0.000 0.809 35 E CB -0.091 29.614 29.700 0.009 0.000 0.749 35 E HN 0.377 nan 8.360 nan 0.000 0.450 36 D N -0.150 120.247 120.400 -0.005 0.000 2.224 36 D HA -0.117 4.522 4.640 -0.002 0.000 0.205 36 D C 1.847 178.094 176.300 -0.089 0.000 0.965 36 D CA 0.686 54.662 54.000 -0.039 0.000 0.852 36 D CB -0.141 40.641 40.800 -0.031 0.000 0.947 36 D HN 0.242 nan 8.370 nan 0.000 0.494 37 M N 0.500 120.046 119.600 -0.089 0.000 2.175 37 M HA -0.097 4.382 4.480 -0.002 0.000 0.264 37 M C 1.811 178.039 176.300 -0.120 0.000 1.063 37 M CA 1.099 56.284 55.300 -0.193 0.000 1.119 37 M CB -0.269 32.134 32.600 -0.329 0.000 1.377 37 M HN -0.202 nan 8.290 nan 0.000 0.415 38 V N -0.209 119.679 119.914 -0.042 0.000 2.407 38 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 38 V C 2.212 178.286 176.094 -0.034 0.000 1.055 38 V CA 2.255 64.554 62.300 -0.001 0.000 1.049 38 V CB -1.409 30.426 31.823 0.020 0.000 0.662 38 V HN 0.549 nan 8.190 nan 0.000 0.455 39 T N -0.110 114.405 114.554 -0.064 0.000 2.777 39 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 39 T C 1.972 176.579 174.700 -0.154 0.000 1.040 39 T CA 1.593 63.647 62.100 -0.076 0.000 1.141 39 T CB -0.186 68.642 68.868 -0.066 0.000 0.868 39 T HN 0.274 nan 8.240 nan 0.000 0.444 40 V N 1.337 121.088 119.914 -0.271 0.000 2.255 40 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 40 V C 2.684 178.353 176.094 -0.707 0.000 1.051 40 V CA 1.465 63.431 62.300 -0.556 0.000 1.018 40 V CB -0.756 30.636 31.823 -0.718 0.000 0.641 40 V HN 0.307 nan 8.190 nan 0.000 0.445 41 V N -0.246 119.410 119.914 -0.431 0.000 2.392 41 V HA -0.293 3.826 4.120 -0.002 0.000 0.249 41 V C 2.402 178.579 176.094 0.138 0.000 1.059 41 V CA 2.138 64.419 62.300 -0.033 0.000 1.051 41 V CB -0.697 31.246 31.823 0.199 0.000 0.658 41 V HN 0.628 nan 8.190 nan 0.000 0.455 42 E N -0.285 119.941 120.200 0.043 0.000 2.106 42 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 42 E C 1.945 178.610 176.600 0.109 0.000 0.984 42 E CA 1.295 57.742 56.400 0.080 0.000 0.806 42 E CB -0.158 29.566 29.700 0.040 0.000 0.750 42 E HN 0.600 nan 8.360 nan 0.000 0.458 43 D N -0.229 120.200 120.400 0.050 0.000 2.178 43 D HA -0.153 4.486 4.640 -0.002 0.000 0.201 43 D C 1.532 178.041 176.300 0.348 0.000 0.980 43 D CA 0.673 54.741 54.000 0.114 0.000 0.842 43 D CB -0.162 40.635 40.800 -0.005 0.000 0.948 43 D HN 0.281 nan 8.370 nan 0.000 0.472 44 W N 0.799 122.252 121.300 0.255 0.000 2.381 44 W HA 0.030 4.689 4.660 -0.001 0.000 0.301 44 W C 2.334 179.076 176.519 0.373 0.000 1.205 44 W CA 0.456 58.050 57.345 0.415 0.000 1.285 44 W CB -0.958 28.733 29.460 0.385 0.000 1.133 44 W HN 0.065 nan 8.180 nan 0.000 0.521 45 M N -0.155 119.664 119.600 0.365 0.000 2.132 45 M HA -0.178 4.301 4.480 -0.002 0.000 0.263 45 M C 1.828 178.205 176.300 0.128 0.000 1.065 45 M CA 1.316 56.632 55.300 0.026 0.000 1.122 45 M CB -0.918 31.630 32.600 -0.088 0.000 1.365 45 M HN -0.098 nan 8.290 nan 0.000 0.411 46 N N 0.552 119.362 118.700 0.184 0.000 2.149 46 N HA -0.175 4.564 4.740 -0.002 0.000 0.188 46 N C 1.629 177.286 175.510 0.245 0.000 1.019 46 N CA 1.476 54.629 53.050 0.173 0.000 0.857 46 N CB -0.390 38.191 38.487 0.158 0.000 0.997 46 N HN 0.417 nan 8.380 nan 0.000 0.426 47 F N 0.516 120.595 119.950 0.215 0.000 2.146 47 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 47 F C 2.096 178.019 175.800 0.205 0.000 1.096 47 F CA 0.992 59.111 58.000 0.199 0.000 1.275 47 F CB -0.333 38.808 39.000 0.236 0.000 1.008 47 F HN -0.107 nan 8.300 nan 0.000 0.480 48 Y N 0.996 121.005 120.300 -0.486 0.000 2.181 48 Y HA -0.260 4.289 4.550 -0.001 0.000 0.288 48 Y C 2.430 178.278 175.900 -0.087 0.000 1.146 48 Y CA 1.361 59.186 58.100 -0.458 0.000 1.164 48 Y CB -0.615 37.693 38.460 -0.253 0.000 0.982 48 Y HN 0.094 nan 8.280 nan 0.000 0.515 49 I N 0.133 120.785 120.570 0.136 0.000 2.179 49 I HA -0.310 3.859 4.170 -0.002 0.000 0.242 49 I C 1.768 177.941 176.117 0.094 0.000 1.088 49 I CA 1.392 62.766 61.300 0.124 0.000 1.357 49 I CB -1.260 36.788 38.000 0.080 0.000 1.051 49 I HN 0.304 nan 8.210 nan 0.000 0.409 50 N N 0.120 118.875 118.700 0.092 0.000 2.289 50 N HA -0.226 4.513 4.740 -0.002 0.000 0.184 50 N C 1.865 177.403 175.510 0.047 0.000 1.016 50 N CA 1.002 54.103 53.050 0.087 0.000 0.872 50 N CB -0.479 38.094 38.487 0.144 0.000 0.973 50 N HN 0.491 nan 8.380 nan 0.000 0.433 51 Y N 0.179 120.391 120.300 -0.147 0.000 2.176 51 Y HA -0.162 4.387 4.550 -0.001 0.000 0.291 51 Y C 1.764 177.484 175.900 -0.299 0.000 1.122 51 Y CA 1.336 59.267 58.100 -0.282 0.000 1.128 51 Y CB -0.402 37.704 38.460 -0.591 0.000 1.005 51 Y HN -0.102 nan 8.280 nan 0.000 0.509 52 Y N 0.799 121.000 120.300 -0.165 0.000 2.421 52 Y HA -0.108 4.441 4.550 -0.001 0.000 0.292 52 Y C 2.582 178.377 175.900 -0.175 0.000 1.136 52 Y CA 1.400 59.370 58.100 -0.216 0.000 1.255 52 Y CB -0.590 37.839 38.460 -0.051 0.000 0.991 52 Y HN 0.139 nan 8.280 nan 0.000 0.552 53 R N 0.419 120.921 120.500 0.004 0.000 2.261 53 R HA -0.180 4.159 4.340 -0.002 0.000 0.236 53 R C 0.908 177.172 176.300 -0.059 0.000 1.141 53 R CA 1.377 57.472 56.100 -0.008 0.000 1.001 53 R CB 0.075 30.377 30.300 0.004 0.000 0.866 53 R HN 0.269 nan 8.270 nan 0.000 0.468 54 Q N -0.957 118.755 119.800 -0.147 0.000 2.247 54 Q HA 0.079 4.418 4.340 -0.002 0.000 0.211 54 Q C 0.981 176.863 176.000 -0.196 0.000 0.861 54 Q CA 0.197 55.901 55.803 -0.166 0.000 0.949 54 Q CB 1.242 29.860 28.738 -0.199 0.000 1.115 54 Q HN 0.385 nan 8.270 nan 0.000 0.507 55 Q N 0.148 119.833 119.800 -0.190 0.000 2.442 55 Q HA 0.106 4.445 4.340 -0.002 0.000 0.228 55 Q C 1.166 177.159 176.000 -0.011 0.000 0.902 55 Q CA 0.339 56.074 55.803 -0.115 0.000 0.933 55 Q CB 0.093 28.778 28.738 -0.089 0.000 1.071 55 Q HN 0.280 nan 8.270 nan 0.000 0.562 56 V N 0.437 120.361 119.914 0.017 0.000 3.032 56 V HA 0.355 4.474 4.120 -0.002 0.000 0.307 56 V C 0.345 176.432 176.094 -0.011 0.000 1.097 56 V CA 0.133 62.435 62.300 0.004 0.000 1.191 56 V CB 0.616 32.440 31.823 0.000 0.000 0.964 56 V HN 0.175 nan 8.190 nan 0.000 0.494 57 T N 1.420 115.966 114.554 -0.012 0.000 2.831 57 T HA 0.824 5.173 4.350 -0.002 0.000 0.287 57 T C -0.014 174.678 174.700 -0.012 0.000 1.070 57 T CA 0.744 62.837 62.100 -0.013 0.000 1.010 57 T CB 1.194 70.055 68.868 -0.012 0.000 1.264 57 T HN 2.655 nan 8.240 nan 0.000 0.532 58 G N 0.904 109.698 108.800 -0.011 0.000 2.396 58 G HA2 0.038 3.998 3.960 -0.002 0.000 0.254 58 G HA3 0.038 3.998 3.960 -0.002 0.000 0.254 58 G C -0.845 174.050 174.900 -0.009 0.000 1.248 58 G CA -0.140 44.954 45.100 -0.010 0.000 1.033 58 G HN 0.897 nan 8.290 nan 0.000 0.502 59 E N 0.564 120.759 120.200 -0.008 0.000 2.343 59 E HA 0.484 4.833 4.350 -0.002 0.000 0.269 59 E C -1.428 175.167 176.600 -0.007 0.000 1.047 59 E CA -1.696 54.699 56.400 -0.007 0.000 0.874 59 E CB 1.408 31.105 29.700 -0.006 0.000 1.033 59 E HN 0.088 nan 8.360 nan 0.000 0.409 60 P HA -0.191 nan 4.420 nan 0.000 0.223 60 P C 0.306 177.603 177.300 -0.005 0.000 1.140 60 P CA 1.303 64.399 63.100 -0.006 0.000 0.783 60 P CB 0.146 31.843 31.700 -0.004 0.000 0.759 61 Q N -1.259 118.537 119.800 -0.006 0.000 2.123 61 Q HA -0.069 4.270 4.340 -0.002 0.000 0.196 61 Q C 1.913 177.908 176.000 -0.008 0.000 0.958 61 Q CA 0.751 56.551 55.803 -0.006 0.000 0.841 61 Q CB -0.157 28.577 28.738 -0.006 0.000 0.915 61 Q HN 0.299 nan 8.270 nan 0.000 0.455 62 E N 0.823 121.018 120.200 -0.009 0.000 2.086 62 E HA -0.073 4.276 4.350 -0.002 0.000 0.190 62 E C 1.899 178.491 176.600 -0.013 0.000 0.975 62 E CA 0.380 56.773 56.400 -0.012 0.000 0.813 62 E CB 0.050 29.743 29.700 -0.013 0.000 0.768 62 E HN 0.171 nan 8.360 nan 0.000 0.457 63 R N 1.084 121.577 120.500 -0.011 0.000 2.094 63 R HA -0.176 4.163 4.340 -0.002 0.000 0.239 63 R C 1.834 178.129 176.300 -0.009 0.000 1.137 63 R CA 2.089 58.183 56.100 -0.010 0.000 0.943 63 R CB -0.002 30.292 30.300 -0.009 0.000 0.850 63 R HN 0.064 nan 8.270 nan 0.000 0.433 64 D N 0.038 120.434 120.400 -0.007 0.000 2.084 64 D HA -0.146 4.494 4.640 -0.002 0.000 0.194 64 D C 1.789 178.084 176.300 -0.008 0.000 0.990 64 D CA 1.252 55.249 54.000 -0.005 0.000 0.826 64 D CB -0.110 40.688 40.800 -0.003 0.000 0.971 64 D HN 0.262 nan 8.370 nan 0.000 0.453 65 K N 0.714 121.108 120.400 -0.011 0.000 2.113 65 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 65 K C 2.110 178.697 176.600 -0.021 0.000 1.047 65 K CA 1.088 57.367 56.287 -0.014 0.000 0.928 65 K CB -0.062 32.430 32.500 -0.014 0.000 0.716 65 K HN 0.023 nan 8.250 nan 0.000 0.446 66 A N 1.433 124.239 122.820 -0.024 0.000 1.858 66 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 66 A C 2.116 179.675 177.584 -0.041 0.000 1.190 66 A CA 1.297 53.312 52.037 -0.037 0.000 0.617 66 A CB -0.659 18.319 19.000 -0.037 0.000 0.827 66 A HN 0.168 nan 8.150 nan 0.000 0.443 67 L N -0.857 120.353 121.223 -0.022 0.000 2.093 67 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 67 L C 2.813 179.673 176.870 -0.016 0.000 1.085 67 L CA 1.415 56.250 54.840 -0.010 0.000 0.755 67 L CB -0.646 41.421 42.059 0.013 0.000 0.904 67 L HN 0.492 nan 8.230 nan 0.000 0.435 68 Q N -0.270 119.521 119.800 -0.016 0.000 2.224 68 Q HA -0.246 4.093 4.340 -0.002 0.000 0.203 68 Q C 2.023 178.008 176.000 -0.026 0.000 0.970 68 Q CA 1.502 57.296 55.803 -0.016 0.000 0.865 68 Q CB 0.006 28.737 28.738 -0.011 0.000 0.922 68 Q HN 0.519 nan 8.270 nan 0.000 0.445 69 E N 0.639 120.819 120.200 -0.034 0.000 2.060 69 E HA -0.159 4.190 4.350 -0.002 0.000 0.189 69 E C 1.893 178.458 176.600 -0.057 0.000 0.974 69 E CA 0.302 56.678 56.400 -0.041 0.000 0.808 69 E CB 0.008 29.682 29.700 -0.042 0.000 0.768 69 E HN 0.214 nan 8.360 nan 0.000 0.453 70 L N 1.570 122.748 121.223 -0.074 0.000 2.081 70 L HA -0.181 4.159 4.340 -0.002 0.000 0.212 70 L C 2.339 179.147 176.870 -0.103 0.000 1.080 70 L CA 1.841 56.620 54.840 -0.102 0.000 0.754 70 L CB -0.422 41.568 42.059 -0.115 0.000 0.893 70 L HN 0.063 nan 8.230 nan 0.000 0.433 71 R N -1.143 119.313 120.500 -0.073 0.000 2.092 71 R HA -0.146 4.193 4.340 -0.002 0.000 0.231 71 R C 2.353 178.611 176.300 -0.070 0.000 1.119 71 R CA 1.689 57.745 56.100 -0.075 0.000 0.970 71 R CB -0.158 30.120 30.300 -0.037 0.000 0.864 71 R HN 0.572 nan 8.270 nan 0.000 0.440 72 Q N -0.383 119.388 119.800 -0.049 0.000 2.119 72 Q HA -0.139 4.200 4.340 -0.002 0.000 0.201 72 Q C 1.745 177.724 176.000 -0.034 0.000 0.972 72 Q CA 1.048 56.833 55.803 -0.031 0.000 0.847 72 Q CB 0.210 28.935 28.738 -0.021 0.000 0.903 72 Q HN 0.278 nan 8.270 nan 0.000 0.433 73 E N 0.484 120.652 120.200 -0.053 0.000 2.107 73 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 73 E C 2.081 178.644 176.600 -0.062 0.000 0.982 73 E CA 0.622 56.995 56.400 -0.045 0.000 0.809 73 E CB -0.023 29.645 29.700 -0.054 0.000 0.756 73 E HN 0.359 nan 8.360 nan 0.000 0.459 74 L N 0.680 121.806 121.223 -0.163 0.000 2.027 74 L HA -0.169 4.171 4.340 -0.002 0.000 0.206 74 L C 2.163 178.972 176.870 -0.102 0.000 1.074 74 L CA 1.169 55.806 54.840 -0.339 0.000 0.745 74 L CB -0.497 41.169 42.059 -0.654 0.000 0.898 74 L HN 0.118 nan 8.230 nan 0.000 0.433 75 N N -1.098 117.566 118.700 -0.059 0.000 2.149 75 N HA -0.189 4.550 4.740 -0.002 0.000 0.188 75 N C 1.682 177.238 175.510 0.077 0.000 1.019 75 N CA 1.659 54.727 53.050 0.030 0.000 0.857 75 N CB 0.017 38.513 38.487 0.015 0.000 0.997 75 N HN 0.240 nan 8.380 nan 0.000 0.426 76 T N 0.884 115.470 114.554 0.053 0.000 2.652 76 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 76 T C 1.838 176.605 174.700 0.112 0.000 1.039 76 T CA 0.883 63.024 62.100 0.068 0.000 1.153 76 T CB -0.229 68.664 68.868 0.042 0.000 0.863 76 T HN 0.152 nan 8.240 nan 0.000 0.428 77 L N 0.449 121.760 121.223 0.147 0.000 2.201 77 L HA -0.012 4.327 4.340 -0.002 0.000 0.212 77 L C 2.868 179.887 176.870 0.248 0.000 1.105 77 L CA 0.857 55.812 54.840 0.192 0.000 0.775 77 L CB -0.503 41.711 42.059 0.258 0.000 0.913 77 L HN 0.237 nan 8.230 nan 0.000 0.440 78 A N 0.041 123.058 122.820 0.328 0.000 1.872 78 A HA -0.181 4.138 4.320 -0.002 0.000 0.214 78 A C 2.091 179.865 177.584 0.317 0.000 1.187 78 A CA 1.476 53.730 52.037 0.362 0.000 0.614 78 A CB -0.521 18.701 19.000 0.370 0.000 0.826 78 A HN 0.394 nan 8.150 nan 0.000 0.442 79 N N 0.118 118.949 118.700 0.218 0.000 2.061 79 N HA -0.135 4.604 4.740 -0.002 0.000 0.193 79 N C -0.706 174.910 175.510 0.176 0.000 1.030 79 N CA 1.989 55.144 53.050 0.173 0.000 0.856 79 N CB -1.428 37.130 38.487 0.117 0.000 1.023 79 N HN 0.297 nan 8.380 nan 0.000 0.424 80 P HA -0.107 nan 4.420 nan 0.000 0.216 80 P C 1.420 178.847 177.300 0.212 0.000 1.150 80 P CA 0.772 63.969 63.100 0.162 0.000 0.837 80 P CB -0.135 31.652 31.700 0.146 0.000 0.786 81 F N 0.367 120.398 119.950 0.135 0.000 2.051 81 F HA -0.155 4.371 4.527 -0.001 0.000 0.296 81 F C 1.974 177.908 175.800 0.223 0.000 1.122 81 F CA 1.513 59.627 58.000 0.191 0.000 1.201 81 F CB -1.064 38.026 39.000 0.149 0.000 0.978 81 F HN -0.286 nan 8.300 nan 0.000 0.472 82 L N 0.082 121.404 121.223 0.166 0.000 2.187 82 L HA -0.244 4.095 4.340 -0.002 0.000 0.213 82 L C 2.724 179.584 176.870 -0.017 0.000 1.100 82 L CA 1.030 55.883 54.840 0.021 0.000 0.765 82 L CB -1.209 40.935 42.059 0.141 0.000 0.904 82 L HN 0.345 nan 8.230 nan 0.000 0.437 83 A N 0.432 123.275 122.820 0.038 0.000 1.877 83 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 83 A C 2.334 179.927 177.584 0.015 0.000 1.186 83 A CA 1.668 53.724 52.037 0.033 0.000 0.620 83 A CB -0.291 18.747 19.000 0.063 0.000 0.822 83 A HN 0.333 nan 8.150 nan 0.000 0.443 84 K N -1.684 118.745 120.400 0.047 0.000 2.026 84 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 84 K C 2.011 178.622 176.600 0.019 0.000 1.048 84 K CA 1.684 58.045 56.287 0.123 0.000 0.929 84 K CB -0.477 32.192 32.500 0.281 0.000 0.713 84 K HN 0.584 nan 8.250 nan 0.000 0.439 85 Y N 1.978 122.001 120.300 -0.460 0.000 2.193 85 Y HA -0.309 4.240 4.550 -0.001 0.000 0.285 85 Y C 2.533 178.206 175.900 -0.379 0.000 1.166 85 Y CA 1.431 58.953 58.100 -0.963 0.000 1.181 85 Y CB 0.025 37.782 38.460 -1.172 0.000 0.976 85 Y HN -0.029 nan 8.280 nan 0.000 0.520 86 R N 0.277 120.648 120.500 -0.215 0.000 2.083 86 R HA -0.186 4.153 4.340 -0.002 0.000 0.237 86 R C 1.789 177.986 176.300 -0.171 0.000 1.137 86 R CA 2.145 58.142 56.100 -0.172 0.000 0.951 86 R CB -0.266 29.992 30.300 -0.070 0.000 0.851 86 R HN 0.364 nan 8.270 nan 0.000 0.434 87 D N -0.502 119.840 120.400 -0.096 0.000 2.144 87 D HA -0.175 4.465 4.640 -0.002 0.000 0.200 87 D C 1.536 177.787 176.300 -0.082 0.000 0.978 87 D CA 0.882 54.846 54.000 -0.060 0.000 0.833 87 D CB -0.286 40.519 40.800 0.007 0.000 0.961 87 D HN 0.149 nan 8.370 nan 0.000 0.470 88 F N 1.187 121.004 119.950 -0.222 0.000 2.095 88 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 88 F C 1.978 177.606 175.800 -0.287 0.000 1.104 88 F CA 0.952 58.826 58.000 -0.210 0.000 1.232 88 F CB -0.156 38.670 39.000 -0.289 0.000 0.987 88 F HN -0.116 nan 8.300 nan 0.000 0.475 89 L N 0.515 121.523 121.223 -0.359 0.000 2.079 89 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 89 L C 2.203 178.907 176.870 -0.276 0.000 1.081 89 L CA 1.621 56.245 54.840 -0.360 0.000 0.752 89 L CB -1.304 40.529 42.059 -0.377 0.000 0.896 89 L HN 0.015 nan 8.230 nan 0.000 0.433 90 K N -0.776 119.489 120.400 -0.226 0.000 2.360 90 K HA 0.061 4.380 4.320 -0.002 0.000 0.201 90 K C 0.603 177.103 176.600 -0.167 0.000 1.046 90 K CA 0.281 56.470 56.287 -0.163 0.000 0.945 90 K CB -0.079 32.350 32.500 -0.119 0.000 0.750 90 K HN 0.312 nan 8.250 nan 0.000 0.464 91 S N 0.000 115.560 115.700 -0.233 0.000 2.498 91 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 91 S CA 0.000 58.067 58.200 -0.222 0.000 1.107 91 S CB 0.000 63.118 63.200 -0.137 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517