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 3ofx_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 I N 2.440 123.010 120.570 0.001 0.000 3.457 3 I HA -0.247 3.923 4.170 0.000 0.000 0.323 3 I C 0.534 176.652 176.117 0.001 0.000 1.156 3 I CA 1.156 62.456 61.300 0.001 0.000 1.834 3 I CB -0.257 37.743 38.000 0.001 0.000 1.201 3 I HN 0.437 nan 8.210 nan 0.000 0.423 4 K N 5.357 125.757 120.400 0.001 0.000 2.214 4 K HA -0.022 4.298 4.320 0.000 0.000 0.381 4 K C 0.753 177.354 176.600 0.001 0.000 1.577 4 K CA 0.617 56.905 56.287 0.001 0.000 1.215 4 K CB 0.496 32.997 32.500 0.001 0.000 1.416 4 K HN 0.723 nan 8.250 nan 0.000 0.465 5 S N 2.259 117.959 115.700 0.001 0.000 2.507 5 S HA -0.357 4.113 4.470 0.000 0.000 0.327 5 S C 1.206 175.806 174.600 0.001 0.000 1.255 5 S CA 2.060 60.260 58.200 0.000 0.000 1.276 5 S CB -0.669 62.532 63.200 0.000 0.000 1.296 5 S HN 0.941 nan 8.310 nan 0.000 0.459 6 A N 2.203 125.023 122.820 0.001 0.000 3.033 6 A HA 0.384 4.704 4.320 0.000 0.000 0.250 6 A C 1.502 179.086 177.584 0.002 0.000 1.633 6 A CA 0.174 52.212 52.037 0.001 0.000 1.290 6 A CB -0.626 18.375 19.000 0.002 0.000 1.048 6 A HN 0.835 nan 8.150 nan 0.000 0.648 7 K N 0.500 120.901 120.400 0.001 0.000 2.365 7 K HA -0.082 4.238 4.320 0.000 0.000 0.197 7 K C 1.531 178.132 176.600 0.002 0.000 1.042 7 K CA 1.003 57.291 56.287 0.002 0.000 0.987 7 K CB -0.189 32.312 32.500 0.001 0.000 0.779 7 K HN 0.570 nan 8.250 nan 0.000 0.484 8 K N 1.361 121.761 120.400 0.001 0.000 2.147 8 K HA -0.123 4.198 4.320 0.000 0.000 0.205 8 K C 2.105 178.706 176.600 0.001 0.000 1.049 8 K CA 0.992 57.279 56.287 0.000 0.000 0.936 8 K CB -0.126 32.374 32.500 -0.001 0.000 0.722 8 K HN -0.095 nan 8.250 nan 0.000 0.446 9 R N 1.049 121.550 120.500 0.002 0.000 2.139 9 R HA -0.089 4.251 4.340 0.000 0.000 0.243 9 R C 2.112 178.415 176.300 0.004 0.000 1.145 9 R CA 1.747 57.849 56.100 0.003 0.000 0.976 9 R CB -0.749 29.553 30.300 0.003 0.000 0.866 9 R HN 0.486 nan 8.270 nan 0.000 0.449 10 A N 0.477 123.299 122.820 0.004 0.000 1.843 10 A HA -0.042 4.278 4.320 0.000 0.000 0.213 10 A C 2.173 179.761 177.584 0.005 0.000 1.202 10 A CA 1.188 53.228 52.037 0.005 0.000 0.607 10 A CB -0.772 18.231 19.000 0.005 0.000 0.847 10 A HN 0.477 nan 8.150 nan 0.000 0.445 11 I N -0.560 120.012 120.570 0.004 0.000 2.399 11 I HA -0.338 3.832 4.170 0.000 0.000 0.254 11 I C 2.227 178.346 176.117 0.003 0.000 1.146 11 I CA 2.457 63.759 61.300 0.003 0.000 1.412 11 I CB -0.204 37.797 38.000 0.002 0.000 1.076 11 I HN 0.615 nan 8.210 nan 0.000 0.432 12 Q N 0.865 120.666 119.800 0.002 0.000 2.137 12 Q HA -0.172 4.168 4.340 0.000 0.000 0.198 12 Q C 2.299 178.302 176.000 0.005 0.000 0.960 12 Q CA 1.796 57.600 55.803 0.001 0.000 0.847 12 Q CB -0.020 28.717 28.738 -0.001 0.000 0.915 12 Q HN 0.702 nan 8.270 nan 0.000 0.448 13 S N -0.640 115.065 115.700 0.009 0.000 2.470 13 S HA -0.029 4.441 4.470 0.000 0.000 0.225 13 S C 1.723 176.334 174.600 0.018 0.000 1.006 13 S CA 0.450 58.658 58.200 0.014 0.000 0.934 13 S CB 0.034 63.242 63.200 0.014 0.000 0.778 13 S HN 0.316 nan 8.310 nan 0.000 0.517 14 E N 1.793 122.002 120.200 0.015 0.000 2.112 14 E HA -0.069 4.281 4.350 0.000 0.000 0.190 14 E C 2.026 178.639 176.600 0.023 0.000 0.979 14 E CA 0.515 56.925 56.400 0.017 0.000 0.814 14 E CB -0.253 29.454 29.700 0.011 0.000 0.762 14 E HN 0.461 nan 8.360 nan 0.000 0.460 15 K N 1.032 121.442 120.400 0.018 0.000 2.059 15 K HA -0.201 4.119 4.320 0.000 0.000 0.212 15 K C 1.902 178.528 176.600 0.043 0.000 1.050 15 K CA 1.545 57.843 56.287 0.019 0.000 0.927 15 K CB -0.280 32.222 32.500 0.002 0.000 0.714 15 K HN 0.064 nan 8.250 nan 0.000 0.447 16 A N 1.919 124.766 122.820 0.045 0.000 1.858 16 A HA -0.166 4.154 4.320 0.000 0.000 0.216 16 A C 2.236 179.878 177.584 0.097 0.000 1.190 16 A CA 1.475 53.566 52.037 0.090 0.000 0.617 16 A CB -0.662 18.378 19.000 0.067 0.000 0.827 16 A HN 0.338 nan 8.150 nan 0.000 0.443 17 R N 0.286 120.818 120.500 0.054 0.000 2.190 17 R HA -0.251 4.090 4.340 0.000 0.000 0.255 17 R C 1.999 178.320 176.300 0.035 0.000 1.143 17 R CA 2.483 58.604 56.100 0.035 0.000 0.965 17 R CB -0.516 29.798 30.300 0.023 0.000 0.889 17 R HN 0.688 nan 8.270 nan 0.000 0.448 18 K N -1.454 118.975 120.400 0.047 0.000 2.031 18 K HA -0.137 4.183 4.320 0.000 0.000 0.205 18 K C 2.170 178.807 176.600 0.063 0.000 1.049 18 K CA 1.113 57.426 56.287 0.043 0.000 0.939 18 K CB -0.497 32.028 32.500 0.042 0.000 0.717 18 K HN 0.449 nan 8.250 nan 0.000 0.438 19 H N 1.994 121.062 119.070 -0.004 0.000 2.340 19 H HA -0.183 4.373 4.556 0.000 0.000 0.294 19 H C 1.579 176.904 175.328 -0.005 0.000 1.056 19 H CA 2.450 58.495 56.048 -0.005 0.000 1.185 19 H CB -0.236 29.522 29.762 -0.005 0.000 1.379 19 H HN 0.232 nan 8.280 nan 0.000 0.540 20 N N 0.559 119.150 118.700 -0.181 0.000 2.089 20 N HA -0.269 4.471 4.740 0.000 0.000 0.198 20 N C 2.151 177.575 175.510 -0.142 0.000 1.017 20 N CA 1.516 54.443 53.050 -0.205 0.000 0.880 20 N CB -0.314 38.140 38.487 -0.055 0.000 1.042 20 N HN 0.449 nan 8.380 nan 0.000 0.446 21 A N 1.224 124.001 122.820 -0.072 0.000 1.852 21 A HA -0.291 4.030 4.320 0.000 0.000 0.217 21 A C 2.415 179.960 177.584 -0.065 0.000 1.215 21 A CA 2.692 54.699 52.037 -0.050 0.000 0.641 21 A CB -1.447 17.539 19.000 -0.023 0.000 0.838 21 A HN 0.475 nan 8.150 nan 0.000 0.450 22 S N 0.573 116.235 115.700 -0.063 0.000 2.377 22 S HA -0.332 4.138 4.470 0.000 0.000 0.224 22 S C 2.056 176.611 174.600 -0.075 0.000 1.042 22 S CA 1.774 59.940 58.200 -0.057 0.000 1.086 22 S CB -0.785 62.395 63.200 -0.035 0.000 0.995 22 S HN 0.610 nan 8.310 nan 0.000 0.428 23 R N 1.791 122.218 120.500 -0.121 0.000 2.122 23 R HA -0.074 4.266 4.340 0.000 0.000 0.236 23 R C 2.537 178.792 176.300 -0.074 0.000 1.129 23 R CA 1.912 57.948 56.100 -0.107 0.000 0.925 23 R CB -1.381 28.805 30.300 -0.189 0.000 0.850 23 R HN 0.561 nan 8.270 nan 0.000 0.431 24 R N 0.769 121.216 120.500 -0.089 0.000 2.153 24 R HA -0.183 4.157 4.340 0.000 0.000 0.252 24 R C 2.545 178.818 176.300 -0.044 0.000 1.158 24 R CA 2.004 58.070 56.100 -0.056 0.000 0.975 24 R CB -0.295 29.973 30.300 -0.052 0.000 0.871 24 R HN 0.310 nan 8.270 nan 0.000 0.450 25 S N 0.130 115.799 115.700 -0.052 0.000 2.380 25 S HA -0.231 4.240 4.470 0.000 0.000 0.213 25 S C 1.908 176.467 174.600 -0.068 0.000 1.037 25 S CA 1.881 60.047 58.200 -0.057 0.000 1.034 25 S CB -0.276 62.889 63.200 -0.060 0.000 1.022 25 S HN 0.446 nan 8.310 nan 0.000 0.418 26 M N 1.659 121.212 119.600 -0.078 0.000 2.108 26 M HA -0.152 4.328 4.480 0.000 0.000 0.257 26 M C 2.132 178.427 176.300 -0.009 0.000 1.071 26 M CA 2.734 57.964 55.300 -0.116 0.000 1.093 26 M CB -1.278 31.274 32.600 -0.081 0.000 1.345 26 M HN 0.503 nan 8.290 nan 0.000 0.403 27 M N 1.880 121.501 119.600 0.035 0.000 2.124 27 M HA -0.303 4.178 4.480 0.000 0.000 0.253 27 M C 1.999 178.309 176.300 0.017 0.000 1.077 27 M CA 2.828 58.158 55.300 0.049 0.000 1.085 27 M CB -0.447 32.154 32.600 0.001 0.000 1.320 27 M HN 0.553 nan 8.290 nan 0.000 0.404 28 R N -1.000 119.484 120.500 -0.026 0.000 2.223 28 R HA 0.169 4.509 4.340 0.000 0.000 0.198 28 R C 2.120 178.391 176.300 -0.049 0.000 0.984 28 R CA 1.128 57.195 56.100 -0.056 0.000 1.018 28 R CB -1.287 28.981 30.300 -0.053 0.000 0.945 28 R HN 0.627 nan 8.270 nan 0.000 0.479 29 T N -1.141 113.367 114.554 -0.077 0.000 2.867 29 T HA -0.035 4.316 4.350 0.000 0.000 0.268 29 T C 1.630 176.268 174.700 -0.103 0.000 1.057 29 T CA 0.729 62.759 62.100 -0.117 0.000 1.136 29 T CB -0.424 68.323 68.868 -0.201 0.000 0.874 29 T HN 0.251 nan 8.240 nan 0.000 0.466 30 F N 1.057 120.986 119.950 -0.035 0.000 2.365 30 F HA 0.220 4.747 4.527 0.000 0.000 0.300 30 F C 2.165 177.940 175.800 -0.041 0.000 1.090 30 F CA 0.448 58.426 58.000 -0.037 0.000 1.408 30 F CB -0.214 38.752 39.000 -0.056 0.000 1.060 30 F HN 0.168 nan 8.300 nan 0.000 0.534 31 I N -0.465 120.165 120.570 0.100 0.000 2.233 31 I HA -0.223 3.947 4.170 0.000 0.000 0.243 31 I C 2.176 178.355 176.117 0.103 0.000 1.093 31 I CA 0.745 62.057 61.300 0.021 0.000 1.380 31 I CB -0.521 37.403 38.000 -0.126 0.000 1.067 31 I HN -0.033 nan 8.210 nan 0.000 0.413 32 K N 1.276 121.740 120.400 0.108 0.000 2.089 32 K HA -0.203 4.117 4.320 0.000 0.000 0.210 32 K C 1.940 178.745 176.600 0.341 0.000 1.048 32 K CA 1.330 57.789 56.287 0.288 0.000 0.926 32 K CB -0.684 31.922 32.500 0.178 0.000 0.714 32 K HN 0.167 nan 8.250 nan 0.000 0.448 33 K N 0.944 121.451 120.400 0.177 0.000 2.107 33 K HA -0.125 4.195 4.320 0.000 0.000 0.211 33 K C 2.287 178.948 176.600 0.102 0.000 1.049 33 K CA 1.023 57.387 56.287 0.127 0.000 0.927 33 K CB -0.979 31.623 32.500 0.170 0.000 0.714 33 K HN 0.032 nan 8.250 nan 0.000 0.452 34 V N 0.777 120.773 119.914 0.138 0.000 2.223 34 V HA -0.278 3.842 4.120 0.000 0.000 0.244 34 V C 2.271 178.430 176.094 0.108 0.000 1.045 34 V CA 2.086 64.463 62.300 0.127 0.000 1.000 34 V CB -0.968 30.950 31.823 0.158 0.000 0.635 34 V HN 0.359 nan 8.190 nan 0.000 0.445 35 Y N 2.120 122.448 120.300 0.047 0.000 2.139 35 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 35 Y C 2.295 178.214 175.900 0.031 0.000 1.179 35 Y CA 1.843 59.967 58.100 0.039 0.000 1.161 35 Y CB -0.925 37.553 38.460 0.031 0.000 0.970 35 Y HN 0.108 nan 8.280 nan 0.000 0.511 36 A N 1.355 123.720 122.820 -0.759 0.000 1.940 36 A HA -0.119 4.201 4.320 0.000 0.000 0.219 36 A C 2.511 179.896 177.584 -0.330 0.000 1.176 36 A CA 2.225 53.812 52.037 -0.751 0.000 0.631 36 A CB -1.525 17.237 19.000 -0.397 0.000 0.814 36 A HN 0.790 nan 8.150 nan 0.000 0.446 37 A N 0.403 123.125 122.820 -0.164 0.000 1.873 37 A HA -0.041 4.280 4.320 0.000 0.000 0.215 37 A C 2.053 179.597 177.584 -0.068 0.000 1.186 37 A CA 1.506 53.496 52.037 -0.079 0.000 0.616 37 A CB -0.558 18.432 19.000 -0.018 0.000 0.823 37 A HN 0.480 nan 8.150 nan 0.000 0.442 38 I N -0.113 120.428 120.570 -0.049 0.000 2.099 38 I HA -0.265 3.905 4.170 0.000 0.000 0.239 38 I C 2.383 178.477 176.117 -0.038 0.000 1.066 38 I CA 2.074 63.363 61.300 -0.019 0.000 1.324 38 I CB -1.667 36.349 38.000 0.026 0.000 1.037 38 I HN 0.528 nan 8.210 nan 0.000 0.401 39 E N 0.937 121.091 120.200 -0.077 0.000 2.333 39 E HA -0.153 4.197 4.350 0.000 0.000 0.198 39 E C 2.128 178.684 176.600 -0.074 0.000 1.007 39 E CA 1.025 57.384 56.400 -0.069 0.000 0.845 39 E CB 0.163 29.799 29.700 -0.107 0.000 0.766 39 E HN 0.532 nan 8.360 nan 0.000 0.507 40 A N -0.195 122.571 122.820 -0.090 0.000 1.844 40 A HA 0.260 4.580 4.320 0.000 0.000 0.212 40 A C 2.006 179.567 177.584 -0.039 0.000 1.221 40 A CA 1.400 53.397 52.037 -0.067 0.000 0.607 40 A CB -0.170 18.785 19.000 -0.074 0.000 0.878 40 A HN 0.440 nan 8.150 nan 0.000 0.451 41 G N -1.574 107.206 108.800 -0.034 0.000 2.738 41 G HA2 -0.074 3.887 3.960 0.000 0.000 0.195 41 G HA3 -0.074 3.887 3.960 0.000 0.000 0.195 41 G C -0.611 174.279 174.900 -0.017 0.000 1.001 41 G CA 0.175 45.263 45.100 -0.021 0.000 0.759 41 G HN 0.373 nan 8.290 nan 0.000 0.494 42 D N 1.791 122.180 120.400 -0.019 0.000 2.374 42 D HA 0.384 5.025 4.640 0.000 0.000 0.240 42 D C 1.804 178.099 176.300 -0.009 0.000 1.229 42 D CA 0.094 54.086 54.000 -0.013 0.000 0.895 42 D CB 0.965 41.758 40.800 -0.012 0.000 1.046 42 D HN 0.559 nan 8.370 nan 0.000 0.498 43 K N 1.791 122.186 120.400 -0.009 0.000 2.148 43 K HA -0.121 4.199 4.320 0.000 0.000 0.204 43 K C 1.643 178.240 176.600 -0.005 0.000 1.050 43 K CA 0.780 57.061 56.287 -0.009 0.000 0.942 43 K CB 0.000 32.491 32.500 -0.015 0.000 0.724 43 K HN 0.262 nan 8.250 nan 0.000 0.446 44 A N 1.545 124.362 122.820 -0.004 0.000 2.015 44 A HA 0.086 4.407 4.320 0.000 0.000 0.219 44 A C 2.302 179.890 177.584 0.008 0.000 1.163 44 A CA 1.422 53.459 52.037 0.001 0.000 0.646 44 A CB -0.427 18.572 19.000 -0.001 0.000 0.806 44 A HN 0.482 nan 8.150 nan 0.000 0.448 45 A N -1.041 121.784 122.820 0.007 0.000 2.147 45 A HA 0.546 4.866 4.320 0.000 0.000 0.211 45 A C 2.191 179.790 177.584 0.025 0.000 1.160 45 A CA 1.136 53.181 52.037 0.013 0.000 0.781 45 A CB -0.439 18.563 19.000 0.004 0.000 0.842 45 A HN 0.735 nan 8.150 nan 0.000 0.475 46 A N -0.793 122.041 122.820 0.023 0.000 1.855 46 A HA -0.085 4.235 4.320 0.000 0.000 0.213 46 A C 2.063 179.693 177.584 0.077 0.000 1.195 46 A CA 1.287 53.349 52.037 0.041 0.000 0.610 46 A CB -0.430 18.582 19.000 0.020 0.000 0.837 46 A HN 0.363 nan 8.150 nan 0.000 0.444 47 Q N -0.257 119.572 119.800 0.048 0.000 2.170 47 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 47 Q C 1.974 178.040 176.000 0.109 0.000 0.976 47 Q CA 1.097 56.942 55.803 0.069 0.000 0.858 47 Q CB -0.295 28.448 28.738 0.008 0.000 0.907 47 Q HN 0.498 nan 8.270 nan 0.000 0.433 48 K N 0.741 121.182 120.400 0.068 0.000 2.044 48 K HA -0.138 4.182 4.320 0.000 0.000 0.210 48 K C 1.830 178.470 176.600 0.066 0.000 1.049 48 K CA 1.512 57.832 56.287 0.056 0.000 0.927 48 K CB -0.193 32.330 32.500 0.037 0.000 0.713 48 K HN 0.155 nan 8.250 nan 0.000 0.443 49 A N 0.358 123.229 122.820 0.084 0.000 1.840 49 A HA -0.134 4.186 4.320 0.000 0.000 0.214 49 A C 2.155 179.790 177.584 0.085 0.000 1.198 49 A CA 1.301 53.386 52.037 0.081 0.000 0.608 49 A CB -0.981 18.078 19.000 0.097 0.000 0.839 49 A HN 0.401 nan 8.150 nan 0.000 0.443 50 F N 1.723 121.675 119.950 0.003 0.000 2.141 50 F HA -0.278 4.249 4.527 0.000 0.000 0.300 50 F C 1.909 177.697 175.800 -0.019 0.000 1.079 50 F CA 2.227 60.227 58.000 -0.000 0.000 1.264 50 F CB -0.152 38.853 39.000 0.008 0.000 1.011 50 F HN 0.237 nan 8.300 nan 0.000 0.487 51 N N 0.145 118.942 118.700 0.161 0.000 2.409 51 N HA -0.141 4.599 4.740 0.000 0.000 0.179 51 N C 1.780 177.238 175.510 -0.087 0.000 1.032 51 N CA 1.097 54.186 53.050 0.064 0.000 0.898 51 N CB -0.318 38.237 38.487 0.115 0.000 0.971 51 N HN 0.574 nan 8.380 nan 0.000 0.441 52 E N 0.678 120.807 120.200 -0.118 0.000 2.371 52 E HA -0.055 4.295 4.350 0.000 0.000 0.194 52 E C 1.866 178.272 176.600 -0.324 0.000 1.012 52 E CA 0.280 56.549 56.400 -0.218 0.000 0.860 52 E CB 0.178 29.741 29.700 -0.228 0.000 0.811 52 E HN 0.353 nan 8.360 nan 0.000 0.502 53 M N -1.034 118.391 119.600 -0.291 0.000 2.466 53 M HA 0.054 4.534 4.480 0.000 0.000 0.265 53 M C 2.179 178.278 176.300 -0.334 0.000 1.122 53 M CA 0.817 55.937 55.300 -0.300 0.000 1.157 53 M CB -0.017 32.439 32.600 -0.240 0.000 1.352 53 M HN -0.122 nan 8.290 nan 0.000 0.464 54 Q N 1.797 121.330 119.800 -0.445 0.000 2.096 54 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 54 Q C -0.756 175.118 176.000 -0.211 0.000 0.993 54 Q CA 2.708 58.270 55.803 -0.402 0.000 0.862 54 Q CB -1.172 27.353 28.738 -0.355 0.000 0.915 54 Q HN 0.445 nan 8.270 nan 0.000 0.416 55 P HA -0.164 nan 4.420 nan 0.000 0.212 55 P C 1.516 178.745 177.300 -0.118 0.000 1.180 55 P CA 0.982 64.008 63.100 -0.123 0.000 0.902 55 P CB -0.335 31.290 31.700 -0.126 0.000 0.778 56 I N -0.468 120.010 120.570 -0.154 0.000 2.227 56 I HA -0.246 3.924 4.170 0.000 0.000 0.250 56 I C 2.315 178.388 176.117 -0.073 0.000 1.087 56 I CA 1.542 62.771 61.300 -0.118 0.000 1.352 56 I CB -0.671 37.235 38.000 -0.158 0.000 1.043 56 I HN -0.223 nan 8.210 nan 0.000 0.425 57 V N -0.007 119.853 119.914 -0.089 0.000 2.278 57 V HA -0.208 3.912 4.120 0.000 0.000 0.238 57 V C 2.157 178.235 176.094 -0.026 0.000 1.039 57 V CA 1.958 64.229 62.300 -0.049 0.000 1.017 57 V CB -0.687 31.102 31.823 -0.056 0.000 0.657 57 V HN 0.323 nan 8.190 nan 0.000 0.462 58 D N -0.161 120.218 120.400 -0.035 0.000 2.191 58 D HA -0.249 4.391 4.640 0.000 0.000 0.195 58 D C 2.184 178.475 176.300 -0.016 0.000 1.003 58 D CA 1.870 55.860 54.000 -0.016 0.000 0.867 58 D CB -0.267 40.520 40.800 -0.022 0.000 0.926 58 D HN 0.382 nan 8.370 nan 0.000 0.450 59 R N 0.519 121.002 120.500 -0.029 0.000 2.088 59 R HA -0.174 4.166 4.340 0.000 0.000 0.232 59 R C 2.073 178.359 176.300 -0.023 0.000 1.136 59 R CA 1.418 57.503 56.100 -0.026 0.000 0.926 59 R CB -0.191 30.088 30.300 -0.033 0.000 0.837 59 R HN 0.031 nan 8.270 nan 0.000 0.429 60 Q N 0.168 119.952 119.800 -0.026 0.000 2.217 60 Q HA -0.195 4.145 4.340 0.000 0.000 0.209 60 Q C 2.022 177.993 176.000 -0.048 0.000 0.988 60 Q CA 1.988 57.771 55.803 -0.034 0.000 0.878 60 Q CB -0.469 28.250 28.738 -0.031 0.000 0.909 60 Q HN 0.565 nan 8.270 nan 0.000 0.424 61 A N 0.634 123.436 122.820 -0.030 0.000 1.930 61 A HA -0.027 4.293 4.320 0.000 0.000 0.217 61 A C 2.313 179.868 177.584 -0.048 0.000 1.175 61 A CA 1.709 53.726 52.037 -0.033 0.000 0.627 61 A CB -0.608 18.405 19.000 0.022 0.000 0.815 61 A HN 0.369 nan 8.150 nan 0.000 0.443 62 A N -0.748 122.059 122.820 -0.022 0.000 2.019 62 A HA -0.119 4.201 4.320 0.000 0.000 0.219 62 A C 1.974 179.537 177.584 -0.036 0.000 1.164 62 A CA 1.698 53.726 52.037 -0.014 0.000 0.644 62 A CB -0.219 18.779 19.000 -0.004 0.000 0.805 62 A HN 0.309 nan 8.150 nan 0.000 0.449 63 K N -1.621 118.746 120.400 -0.055 0.000 2.379 63 K HA 0.152 4.472 4.320 0.000 0.000 0.194 63 K C 0.963 177.485 176.600 -0.131 0.000 1.031 63 K CA 0.762 57.016 56.287 -0.054 0.000 1.037 63 K CB -0.056 32.435 32.500 -0.014 0.000 0.824 63 K HN 0.811 nan 8.250 nan 0.000 0.516 64 G N 2.315 110.963 108.800 -0.252 0.000 2.248 64 G HA2 -0.199 3.761 3.960 0.000 0.000 0.252 64 G HA3 -0.199 3.761 3.960 0.000 0.000 0.252 64 G C 0.260 174.910 174.900 -0.417 0.000 1.085 64 G CA 0.459 45.193 45.100 -0.610 0.000 0.845 64 G HN 0.330 nan 8.290 nan 0.000 0.494 65 L N -3.083 118.015 121.223 -0.209 0.000 3.086 65 L HA 0.790 5.130 4.340 0.000 0.000 0.274 65 L C 1.115 177.962 176.870 -0.038 0.000 1.184 65 L CA 0.057 54.840 54.840 -0.096 0.000 1.002 65 L CB 0.435 42.451 42.059 -0.072 0.000 1.383 65 L HN 0.143 nan 8.230 nan 0.000 0.582 66 I N -0.796 119.757 120.570 -0.030 0.000 4.310 66 I HA 0.362 4.532 4.170 0.000 0.000 0.328 66 I C 0.134 176.301 176.117 0.083 0.000 1.406 66 I CA -0.358 60.964 61.300 0.037 0.000 1.174 66 I CB -0.119 37.910 38.000 0.048 0.000 1.279 66 I HN 0.174 nan 8.210 nan 0.000 0.471 67 H N 3.029 122.108 119.070 0.014 0.000 2.891 67 H HA -0.228 4.329 4.556 0.000 0.000 0.242 67 H C 1.022 176.354 175.328 0.006 0.000 0.730 67 H CA 1.493 57.547 56.048 0.010 0.000 1.475 67 H CB 0.101 29.868 29.762 0.007 0.000 1.250 67 H HN 0.401 nan 8.280 nan 0.000 0.491 68 K N 0.459 120.989 120.400 0.216 0.000 3.126 68 K HA -0.269 4.051 4.320 0.000 0.000 0.255 68 K C 1.168 177.805 176.600 0.062 0.000 1.579 68 K CA 1.319 57.675 56.287 0.115 0.000 0.540 68 K CB -1.097 31.439 32.500 0.060 0.000 0.812 68 K HN 0.733 nan 8.250 nan 0.000 0.690 69 N N 2.210 120.929 118.700 0.032 0.000 2.485 69 N HA -0.065 4.675 4.740 0.000 0.000 0.199 69 N C 1.065 176.568 175.510 -0.012 0.000 1.236 69 N CA 1.217 54.274 53.050 0.012 0.000 0.852 69 N CB 0.286 38.774 38.487 0.001 0.000 1.018 69 N HN 0.395 nan 8.380 nan 0.000 0.457 70 K N 0.969 121.364 120.400 -0.007 0.000 2.031 70 K HA 0.065 4.385 4.320 0.000 0.000 0.205 70 K C 2.008 178.573 176.600 -0.059 0.000 1.049 70 K CA 0.995 57.242 56.287 -0.067 0.000 0.939 70 K CB -0.160 32.328 32.500 -0.021 0.000 0.717 70 K HN 0.084 nan 8.250 nan 0.000 0.438 71 A N 1.503 124.354 122.820 0.052 0.000 1.859 71 A HA -0.219 4.102 4.320 0.000 0.000 0.217 71 A C 2.370 180.001 177.584 0.078 0.000 1.198 71 A CA 2.392 54.492 52.037 0.104 0.000 0.629 71 A CB -1.460 17.580 19.000 0.067 0.000 0.830 71 A HN 0.534 nan 8.150 nan 0.000 0.446 72 A N -0.304 122.541 122.820 0.042 0.000 1.877 72 A HA -0.331 3.989 4.320 0.000 0.000 0.218 72 A C 2.145 179.753 177.584 0.040 0.000 1.301 72 A CA 2.444 54.505 52.037 0.041 0.000 0.699 72 A CB -1.001 18.012 19.000 0.022 0.000 0.844 72 A HN 0.596 nan 8.150 nan 0.000 0.464 73 R N -1.468 119.022 120.500 -0.017 0.000 2.227 73 R HA -0.307 4.033 4.340 0.000 0.000 0.246 73 R C 2.031 178.343 176.300 0.020 0.000 1.119 73 R CA 2.368 58.443 56.100 -0.043 0.000 0.930 73 R CB -1.187 29.024 30.300 -0.148 0.000 0.912 73 R HN 0.854 nan 8.270 nan 0.000 0.435 74 H N 0.265 119.365 119.070 0.049 0.000 2.355 74 H HA -0.218 4.338 4.556 0.000 0.000 0.293 74 H C 2.388 177.783 175.328 0.113 0.000 1.060 74 H CA 2.252 58.336 56.048 0.060 0.000 1.167 74 H CB -0.215 29.563 29.762 0.027 0.000 1.376 74 H HN 0.327 nan 8.280 nan 0.000 0.549 75 K N 1.105 121.657 120.400 0.254 0.000 2.228 75 K HA -0.193 4.128 4.320 0.000 0.000 0.205 75 K C 2.148 178.964 176.600 0.360 0.000 1.045 75 K CA 1.356 57.835 56.287 0.319 0.000 0.931 75 K CB -0.203 32.408 32.500 0.184 0.000 0.727 75 K HN 0.302 nan 8.250 nan 0.000 0.458 76 A N 3.129 126.072 122.820 0.206 0.000 1.822 76 A HA -0.228 4.092 4.320 0.000 0.000 0.214 76 A C 1.993 179.648 177.584 0.117 0.000 1.245 76 A CA 1.532 53.648 52.037 0.133 0.000 0.608 76 A CB -1.187 17.860 19.000 0.079 0.000 0.896 76 A HN 0.701 nan 8.150 nan 0.000 0.457 77 N N 0.091 118.852 118.700 0.101 0.000 2.272 77 N HA -0.152 4.588 4.740 0.000 0.000 0.185 77 N C 1.841 177.415 175.510 0.106 0.000 1.014 77 N CA 1.238 54.338 53.050 0.084 0.000 0.870 77 N CB -0.456 38.072 38.487 0.069 0.000 0.975 77 N HN 0.456 nan 8.380 nan 0.000 0.433 78 L N 1.005 122.332 121.223 0.173 0.000 1.956 78 L HA -0.225 4.115 4.340 0.000 0.000 0.216 78 L C 2.576 179.508 176.870 0.104 0.000 1.073 78 L CA 1.852 56.814 54.840 0.203 0.000 0.762 78 L CB -0.925 41.351 42.059 0.361 0.000 0.889 78 L HN 0.290 nan 8.230 nan 0.000 0.433 79 T N -0.346 114.232 114.554 0.041 0.000 2.536 79 T HA -0.355 3.995 4.350 0.000 0.000 0.263 79 T C 1.814 176.465 174.700 -0.082 0.000 1.115 79 T CA 1.999 63.995 62.100 -0.174 0.000 1.180 79 T CB -0.497 68.254 68.868 -0.195 0.000 0.864 79 T HN 0.562 nan 8.240 nan 0.000 0.419 80 A N 1.059 123.863 122.820 -0.027 0.000 1.985 80 A HA -0.318 4.002 4.320 0.000 0.000 0.223 80 A C 2.220 179.798 177.584 -0.011 0.000 1.189 80 A CA 2.411 54.439 52.037 -0.014 0.000 0.658 80 A CB -0.742 18.262 19.000 0.008 0.000 0.820 80 A HN 0.703 nan 8.150 nan 0.000 0.464 81 Q N -1.216 118.586 119.800 0.005 0.000 2.089 81 Q HA -0.049 4.291 4.340 0.000 0.000 0.195 81 Q C 2.167 178.165 176.000 -0.004 0.000 0.963 81 Q CA 1.211 57.021 55.803 0.012 0.000 0.834 81 Q CB -0.417 28.345 28.738 0.039 0.000 0.906 81 Q HN 0.909 nan 8.270 nan 0.000 0.452 82 I N 0.976 121.536 120.570 -0.018 0.000 2.248 82 I HA -0.281 3.890 4.170 0.000 0.000 0.248 82 I C 1.095 177.185 176.117 -0.045 0.000 1.107 82 I CA 2.028 63.309 61.300 -0.033 0.000 1.373 82 I CB -0.610 37.350 38.000 -0.068 0.000 1.055 82 I HN 0.180 nan 8.210 nan 0.000 0.418 83 N N -0.622 118.044 118.700 -0.056 0.000 2.204 83 N HA 0.044 4.785 4.740 0.000 0.000 0.219 83 N C 1.250 176.741 175.510 -0.032 0.000 1.151 83 N CA -0.162 52.859 53.050 -0.048 0.000 0.867 83 N CB -0.237 38.211 38.487 -0.065 0.000 1.043 83 N HN 0.214 nan 8.380 nan 0.000 0.516 84 K N 0.276 120.662 120.400 -0.022 0.000 2.283 84 K HA 0.096 4.417 4.320 0.000 0.000 0.202 84 K C 0.176 176.770 176.600 -0.010 0.000 1.048 84 K CA 0.694 56.973 56.287 -0.013 0.000 0.948 84 K CB 0.102 32.599 32.500 -0.004 0.000 0.742 84 K HN 0.345 nan 8.250 nan 0.000 0.458 85 L N -1.601 119.616 121.223 -0.011 0.000 3.635 85 L HA 0.352 4.692 4.340 0.000 0.000 0.338 85 L C -0.534 176.329 176.870 -0.012 0.000 1.275 85 L CA -0.033 54.802 54.840 -0.009 0.000 1.092 85 L CB 0.930 42.986 42.059 -0.005 0.000 1.465 85 L HN -0.017 nan 8.230 nan 0.000 0.625 86 A N 0.000 122.810 122.820 -0.017 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 86 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486