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 2i2u_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 0.000 175.510 175.510 0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 I N 1.253 121.823 120.570 0.000 0.000 2.792 3 I HA 0.187 4.357 4.170 0.000 0.000 0.284 3 I C 0.412 176.529 176.117 0.000 0.000 1.166 3 I CA 0.587 61.888 61.300 0.000 0.000 1.375 3 I CB -0.554 37.446 38.000 0.000 0.000 1.421 3 I HN 0.339 nan 8.210 nan 0.000 0.544 4 K N 4.608 125.008 120.400 0.000 0.000 2.592 4 K HA 0.130 4.450 4.320 0.000 0.000 0.259 4 K C 0.051 176.650 176.600 -0.000 0.000 0.937 4 K CA -0.312 55.975 56.287 -0.000 0.000 0.874 4 K CB 1.980 34.480 32.500 -0.000 0.000 1.339 4 K HN 0.432 nan 8.250 nan 0.000 0.425 5 S N 2.159 117.858 115.700 -0.000 0.000 2.359 5 S HA -0.158 4.312 4.470 0.000 0.000 0.222 5 S C 1.548 176.148 174.600 -0.001 0.000 1.038 5 S CA 2.140 60.340 58.200 -0.001 0.000 1.051 5 S CB -0.116 63.084 63.200 -0.001 0.000 0.944 5 S HN 0.672 nan 8.310 nan 0.000 0.433 6 A N 1.599 124.418 122.820 -0.001 0.000 2.259 6 A HA -0.078 4.242 4.320 0.000 0.000 0.212 6 A C 1.758 179.342 177.584 -0.000 0.000 1.178 6 A CA 1.452 53.489 52.037 -0.001 0.000 0.734 6 A CB -0.690 18.309 19.000 -0.001 0.000 0.774 6 A HN 0.798 nan 8.150 nan 0.000 0.481 7 K N 0.174 120.574 120.400 -0.000 0.000 2.365 7 K HA -0.058 4.262 4.320 0.000 0.000 0.199 7 K C 1.625 178.225 176.600 0.001 0.000 1.045 7 K CA 1.257 57.544 56.287 0.000 0.000 0.962 7 K CB -0.195 32.305 32.500 0.001 0.000 0.759 7 K HN 0.320 nan 8.250 nan 0.000 0.469 8 K N 1.199 121.599 120.400 -0.000 0.000 2.360 8 K HA -0.153 4.167 4.320 0.000 0.000 0.201 8 K C 1.943 178.543 176.600 0.000 0.000 1.046 8 K CA 0.867 57.154 56.287 -0.000 0.000 0.940 8 K CB 0.006 32.505 32.500 -0.001 0.000 0.748 8 K HN 0.057 nan 8.250 nan 0.000 0.465 9 R N 0.525 121.025 120.500 0.000 0.000 2.139 9 R HA -0.120 4.220 4.340 0.000 0.000 0.243 9 R C 1.888 178.189 176.300 0.002 0.000 1.145 9 R CA 1.559 57.659 56.100 0.001 0.000 0.976 9 R CB -0.510 29.791 30.300 0.001 0.000 0.866 9 R HN 0.294 nan 8.270 nan 0.000 0.449 10 A N 0.806 123.628 122.820 0.003 0.000 1.908 10 A HA -0.167 4.153 4.320 0.000 0.000 0.218 10 A C 2.127 179.714 177.584 0.005 0.000 1.181 10 A CA 1.751 53.790 52.037 0.004 0.000 0.627 10 A CB -0.847 18.155 19.000 0.004 0.000 0.818 10 A HN 0.571 nan 8.150 nan 0.000 0.445 11 I N -2.946 117.626 120.570 0.003 0.000 2.394 11 I HA -0.241 3.929 4.170 0.000 0.000 0.251 11 I C 2.185 178.304 176.117 0.004 0.000 1.136 11 I CA 1.844 63.146 61.300 0.004 0.000 1.425 11 I CB -0.498 37.504 38.000 0.002 0.000 1.079 11 I HN 0.319 nan 8.210 nan 0.000 0.425 12 Q N 1.698 121.499 119.800 0.002 0.000 2.020 12 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 12 Q C 2.639 178.643 176.000 0.007 0.000 0.974 12 Q CA 2.112 57.915 55.803 0.001 0.000 0.829 12 Q CB -0.152 28.585 28.738 -0.002 0.000 0.894 12 Q HN 0.772 nan 8.270 nan 0.000 0.433 13 S N 1.158 116.863 115.700 0.009 0.000 2.380 13 S HA -0.236 4.234 4.470 0.000 0.000 0.229 13 S C 1.735 176.346 174.600 0.020 0.000 1.043 13 S CA 1.382 59.590 58.200 0.014 0.000 1.038 13 S CB -0.368 62.839 63.200 0.011 0.000 0.872 13 S HN 0.308 nan 8.310 nan 0.000 0.456 14 E N 0.982 121.193 120.200 0.017 0.000 2.046 14 E HA -0.049 4.301 4.350 0.000 0.000 0.190 14 E C 2.205 178.821 176.600 0.027 0.000 0.982 14 E CA 0.645 57.057 56.400 0.020 0.000 0.800 14 E CB -0.206 29.503 29.700 0.015 0.000 0.756 14 E HN 0.338 nan 8.360 nan 0.000 0.449 15 K N 0.966 121.379 120.400 0.022 0.000 2.063 15 K HA -0.127 4.193 4.320 0.000 0.000 0.208 15 K C 1.998 178.624 176.600 0.043 0.000 1.048 15 K CA 1.189 57.491 56.287 0.024 0.000 0.928 15 K CB -0.336 32.168 32.500 0.007 0.000 0.713 15 K HN 0.076 nan 8.250 nan 0.000 0.442 16 A N 1.456 124.299 122.820 0.039 0.000 1.858 16 A HA -0.169 4.151 4.320 0.000 0.000 0.216 16 A C 2.244 179.908 177.584 0.134 0.000 1.190 16 A CA 1.501 53.580 52.037 0.070 0.000 0.617 16 A CB -0.528 18.500 19.000 0.046 0.000 0.827 16 A HN 0.205 nan 8.150 nan 0.000 0.443 17 R N 0.406 120.955 120.500 0.081 0.000 2.091 17 R HA -0.167 4.173 4.340 0.000 0.000 0.238 17 R C 2.089 178.425 176.300 0.060 0.000 1.136 17 R CA 2.119 58.257 56.100 0.064 0.000 0.959 17 R CB -0.574 29.749 30.300 0.038 0.000 0.856 17 R HN 0.587 nan 8.270 nan 0.000 0.437 18 K N -0.351 120.087 120.400 0.063 0.000 2.160 18 K HA -0.223 4.097 4.320 0.000 0.000 0.206 18 K C 2.144 178.788 176.600 0.073 0.000 1.047 18 K CA 1.867 58.186 56.287 0.055 0.000 0.930 18 K CB -0.310 32.222 32.500 0.052 0.000 0.720 18 K HN 0.441 nan 8.250 nan 0.000 0.450 19 H N -0.097 118.974 119.070 0.001 0.000 2.370 19 H HA 0.031 4.587 4.556 0.000 0.000 0.304 19 H C 1.433 176.761 175.328 -0.000 0.000 1.055 19 H CA 1.209 57.256 56.048 -0.001 0.000 1.373 19 H CB -0.078 29.683 29.762 -0.002 0.000 1.423 19 H HN 0.140 nan 8.280 nan 0.000 0.533 20 N N 1.621 120.235 118.700 -0.143 0.000 2.091 20 N HA -0.166 4.574 4.740 0.000 0.000 0.193 20 N C 2.183 177.585 175.510 -0.180 0.000 1.021 20 N CA 1.954 54.882 53.050 -0.204 0.000 0.862 20 N CB -0.741 37.765 38.487 0.032 0.000 1.018 20 N HN 0.508 nan 8.380 nan 0.000 0.429 21 A N 0.765 123.529 122.820 -0.093 0.000 1.870 21 A HA -0.293 4.027 4.320 0.000 0.000 0.219 21 A C 2.401 179.932 177.584 -0.087 0.000 1.224 21 A CA 3.093 55.093 52.037 -0.062 0.000 0.650 21 A CB -1.455 17.527 19.000 -0.031 0.000 0.836 21 A HN 0.515 nan 8.150 nan 0.000 0.454 22 S N -0.038 115.592 115.700 -0.116 0.000 2.387 22 S HA -0.258 4.212 4.470 0.000 0.000 0.230 22 S C 1.912 176.434 174.600 -0.130 0.000 1.035 22 S CA 1.452 59.587 58.200 -0.109 0.000 1.014 22 S CB -0.570 62.565 63.200 -0.109 0.000 0.836 22 S HN 0.607 nan 8.310 nan 0.000 0.466 23 R N 1.631 122.007 120.500 -0.207 0.000 2.096 23 R HA 0.067 4.407 4.340 0.000 0.000 0.235 23 R C 2.488 178.733 176.300 -0.093 0.000 1.127 23 R CA 1.527 57.524 56.100 -0.172 0.000 0.968 23 R CB -0.960 29.199 30.300 -0.235 0.000 0.861 23 R HN 0.618 nan 8.270 nan 0.000 0.440 24 R N 0.634 121.089 120.500 -0.075 0.000 2.073 24 R HA -0.045 4.295 4.340 0.000 0.000 0.229 24 R C 2.413 178.705 176.300 -0.013 0.000 1.120 24 R CA 1.544 57.628 56.100 -0.027 0.000 0.967 24 R CB -0.200 30.091 30.300 -0.016 0.000 0.862 24 R HN 0.180 nan 8.270 nan 0.000 0.436 25 S N 0.407 116.094 115.700 -0.022 0.000 2.351 25 S HA -0.223 4.247 4.470 0.000 0.000 0.220 25 S C 2.027 176.631 174.600 0.006 0.000 1.035 25 S CA 1.557 59.754 58.200 -0.005 0.000 1.031 25 S CB -0.288 62.905 63.200 -0.012 0.000 0.928 25 S HN 0.373 nan 8.310 nan 0.000 0.433 26 M N 1.277 120.864 119.600 -0.022 0.000 2.405 26 M HA -0.264 4.216 4.480 0.000 0.000 0.256 26 M C 2.134 178.451 176.300 0.029 0.000 1.067 26 M CA 2.801 58.080 55.300 -0.034 0.000 1.073 26 M CB -1.232 31.308 32.600 -0.100 0.000 1.273 26 M HN 0.650 nan 8.290 nan 0.000 0.443 27 M N -0.654 118.960 119.600 0.023 0.000 2.064 27 M HA -0.099 4.381 4.480 0.000 0.000 0.260 27 M C 2.007 178.351 176.300 0.074 0.000 1.073 27 M CA 1.787 57.129 55.300 0.070 0.000 1.124 27 M CB -1.192 31.433 32.600 0.042 0.000 1.326 27 M HN 0.112 nan 8.290 nan 0.000 0.410 28 R N 0.700 121.225 120.500 0.043 0.000 2.154 28 R HA -0.155 4.185 4.340 0.000 0.000 0.248 28 R C 2.441 178.768 176.300 0.045 0.000 1.155 28 R CA 2.208 58.324 56.100 0.026 0.000 0.979 28 R CB -1.079 29.237 30.300 0.027 0.000 0.869 28 R HN 0.829 nan 8.270 nan 0.000 0.452 29 T N -2.479 112.122 114.554 0.078 0.000 2.901 29 T HA -0.046 4.304 4.350 0.000 0.000 0.252 29 T C 1.693 176.483 174.700 0.150 0.000 1.035 29 T CA 0.294 62.455 62.100 0.102 0.000 1.142 29 T CB -0.433 68.493 68.868 0.097 0.000 0.869 29 T HN 0.064 nan 8.240 nan 0.000 0.442 30 F N 2.043 121.988 119.950 -0.008 0.000 2.202 30 F HA 0.179 4.706 4.527 0.000 0.000 0.301 30 F C 1.956 177.751 175.800 -0.009 0.000 1.082 30 F CA 0.176 58.168 58.000 -0.013 0.000 1.313 30 F CB -0.513 38.470 39.000 -0.027 0.000 1.024 30 F HN 0.122 nan 8.300 nan 0.000 0.495 31 I N -0.254 120.367 120.570 0.085 0.000 2.286 31 I HA -0.321 3.849 4.170 0.000 0.000 0.248 31 I C 2.245 178.374 176.117 0.020 0.000 1.115 31 I CA 1.283 62.583 61.300 0.000 0.000 1.392 31 I CB -0.434 37.539 38.000 -0.045 0.000 1.065 31 I HN 0.027 nan 8.210 nan 0.000 0.418 32 K N 0.960 121.408 120.400 0.080 0.000 2.147 32 K HA -0.165 4.155 4.320 0.000 0.000 0.205 32 K C 1.955 178.604 176.600 0.082 0.000 1.049 32 K CA 1.117 57.563 56.287 0.266 0.000 0.936 32 K CB -0.106 32.562 32.500 0.280 0.000 0.722 32 K HN 0.299 nan 8.250 nan 0.000 0.446 33 K N 0.574 120.916 120.400 -0.096 0.000 2.286 33 K HA -0.133 4.187 4.320 0.000 0.000 0.203 33 K C 1.894 178.356 176.600 -0.229 0.000 1.045 33 K CA 1.203 57.354 56.287 -0.227 0.000 0.935 33 K CB -0.069 32.209 32.500 -0.369 0.000 0.737 33 K HN 0.014 nan 8.250 nan 0.000 0.460 34 V N 0.521 120.349 119.914 -0.143 0.000 2.446 34 V HA -0.218 3.902 4.120 0.000 0.000 0.244 34 V C 2.149 178.220 176.094 -0.039 0.000 1.039 34 V CA 1.337 63.596 62.300 -0.069 0.000 1.045 34 V CB -0.836 30.999 31.823 0.021 0.000 0.681 34 V HN 0.313 nan 8.190 nan 0.000 0.459 35 Y N 2.323 122.600 120.300 -0.038 0.000 2.315 35 Y HA -0.091 4.459 4.550 0.000 0.000 0.288 35 Y C 2.237 178.120 175.900 -0.028 0.000 1.154 35 Y CA 0.911 58.995 58.100 -0.026 0.000 1.229 35 Y CB -1.042 37.401 38.460 -0.027 0.000 0.980 35 Y HN 0.095 nan 8.280 nan 0.000 0.540 36 A N 2.120 124.445 122.820 -0.825 0.000 1.852 36 A HA -0.215 4.105 4.320 0.000 0.000 0.217 36 A C 2.591 179.995 177.584 -0.300 0.000 1.215 36 A CA 2.809 54.417 52.037 -0.716 0.000 0.641 36 A CB -1.731 16.966 19.000 -0.504 0.000 0.838 36 A HN 0.865 nan 8.150 nan 0.000 0.450 37 A N -0.842 121.862 122.820 -0.193 0.000 2.139 37 A HA -0.083 4.237 4.320 0.000 0.000 0.221 37 A C 1.871 179.418 177.584 -0.062 0.000 1.159 37 A CA 1.762 53.737 52.037 -0.104 0.000 0.662 37 A CB -0.599 18.355 19.000 -0.077 0.000 0.796 37 A HN 0.492 nan 8.150 nan 0.000 0.463 38 I N -0.715 119.829 120.570 -0.044 0.000 2.272 38 I HA -0.105 4.065 4.170 0.000 0.000 0.235 38 I C 2.382 178.518 176.117 0.031 0.000 1.071 38 I CA 1.513 62.821 61.300 0.014 0.000 1.374 38 I CB -1.704 36.339 38.000 0.071 0.000 1.121 38 I HN 0.544 nan 8.210 nan 0.000 0.420 39 E N 1.344 121.592 120.200 0.080 0.000 2.106 39 E HA -0.140 4.210 4.350 0.000 0.000 0.192 39 E C 2.061 178.678 176.600 0.029 0.000 0.984 39 E CA 1.327 57.787 56.400 0.100 0.000 0.806 39 E CB 0.112 29.963 29.700 0.251 0.000 0.750 39 E HN 0.411 nan 8.360 nan 0.000 0.458 40 A N 0.561 123.362 122.820 -0.031 0.000 2.169 40 A HA 0.269 4.589 4.320 0.000 0.000 0.212 40 A C 1.028 178.591 177.584 -0.036 0.000 1.153 40 A CA 0.856 52.866 52.037 -0.045 0.000 0.756 40 A CB -0.347 18.598 19.000 -0.093 0.000 0.813 40 A HN 0.383 nan 8.150 nan 0.000 0.471 41 G N -0.668 108.113 108.800 -0.031 0.000 3.391 41 G HA2 0.107 4.067 3.960 0.000 0.000 0.675 41 G HA3 0.107 4.067 3.960 0.000 0.000 0.675 41 G C -0.749 174.131 174.900 -0.034 0.000 0.899 41 G CA 0.129 45.214 45.100 -0.025 0.000 0.755 41 G HN 0.705 nan 8.290 nan 0.000 0.475 42 D N 2.190 122.570 120.400 -0.033 0.000 2.550 42 D HA -0.006 4.634 4.640 0.000 0.000 0.135 42 D C 1.350 177.630 176.300 -0.033 0.000 1.072 42 D CA -0.228 53.752 54.000 -0.034 0.000 1.405 42 D CB -0.095 40.679 40.800 -0.044 0.000 1.961 42 D HN 0.500 nan 8.370 nan 0.000 0.712 43 K N 0.933 121.316 120.400 -0.027 0.000 2.044 43 K HA -0.153 4.167 4.320 0.000 0.000 0.210 43 K C 1.960 178.544 176.600 -0.026 0.000 1.049 43 K CA 1.597 57.868 56.287 -0.028 0.000 0.927 43 K CB -0.030 32.455 32.500 -0.024 0.000 0.713 43 K HN 0.322 nan 8.250 nan 0.000 0.443 44 A N 2.103 124.910 122.820 -0.022 0.000 1.829 44 A HA -0.150 4.170 4.320 0.000 0.000 0.216 44 A C 2.570 180.143 177.584 -0.017 0.000 1.207 44 A CA 2.175 54.202 52.037 -0.017 0.000 0.622 44 A CB -1.272 17.718 19.000 -0.016 0.000 0.846 44 A HN 0.346 nan 8.150 nan 0.000 0.447 45 A N -0.325 122.478 122.820 -0.029 0.000 1.954 45 A HA -0.108 4.212 4.320 0.000 0.000 0.222 45 A C 2.539 180.103 177.584 -0.034 0.000 1.199 45 A CA 3.286 55.298 52.037 -0.040 0.000 0.657 45 A CB -1.369 17.594 19.000 -0.060 0.000 0.823 45 A HN 1.434 nan 8.150 nan 0.000 0.463 46 A N -1.092 121.711 122.820 -0.028 0.000 1.873 46 A HA -0.266 4.054 4.320 0.000 0.000 0.218 46 A C 2.119 179.729 177.584 0.043 0.000 1.193 46 A CA 1.949 53.981 52.037 -0.008 0.000 0.629 46 A CB -0.636 18.350 19.000 -0.024 0.000 0.826 46 A HN 0.652 nan 8.150 nan 0.000 0.447 47 Q N -0.358 119.459 119.800 0.029 0.000 1.895 47 Q HA -0.272 4.068 4.340 0.000 0.000 0.217 47 Q C 2.092 178.161 176.000 0.115 0.000 1.003 47 Q CA 1.965 57.812 55.803 0.074 0.000 0.871 47 Q CB -0.822 27.937 28.738 0.035 0.000 0.941 47 Q HN 0.639 nan 8.270 nan 0.000 0.421 48 K N 1.081 121.513 120.400 0.053 0.000 2.127 48 K HA -0.232 4.088 4.320 0.000 0.000 0.212 48 K C 1.894 178.501 176.600 0.012 0.000 1.050 48 K CA 2.151 58.457 56.287 0.032 0.000 0.929 48 K CB -0.779 31.723 32.500 0.004 0.000 0.715 48 K HN 0.284 nan 8.250 nan 0.000 0.457 49 A N -0.326 122.485 122.820 -0.014 0.000 1.898 49 A HA -0.043 4.277 4.320 0.000 0.000 0.216 49 A C 2.224 179.782 177.584 -0.044 0.000 1.181 49 A CA 1.424 53.404 52.037 -0.094 0.000 0.620 49 A CB -0.887 18.041 19.000 -0.121 0.000 0.819 49 A HN 0.515 nan 8.150 nan 0.000 0.442 50 F N 2.871 122.778 119.950 -0.071 0.000 2.051 50 F HA -0.304 4.223 4.527 -0.000 0.000 0.296 50 F C 2.132 177.932 175.800 -0.001 0.000 1.122 50 F CA 2.462 60.442 58.000 -0.033 0.000 1.201 50 F CB -0.543 38.446 39.000 -0.018 0.000 0.978 50 F HN 0.448 nan 8.300 nan 0.000 0.472 51 N N 0.141 118.815 118.700 -0.044 0.000 2.205 51 N HA -0.256 4.484 4.740 0.000 0.000 0.186 51 N C 1.558 176.990 175.510 -0.129 0.000 1.015 51 N CA 1.850 54.816 53.050 -0.141 0.000 0.862 51 N CB -1.088 37.444 38.487 0.075 0.000 0.986 51 N HN 0.569 nan 8.380 nan 0.000 0.429 52 E N -0.614 119.562 120.200 -0.040 0.000 2.409 52 E HA -0.118 4.232 4.350 0.000 0.000 0.198 52 E C 1.292 177.997 176.600 0.174 0.000 1.024 52 E CA 1.100 57.553 56.400 0.089 0.000 0.861 52 E CB -0.058 29.722 29.700 0.134 0.000 0.788 52 E HN 0.731 nan 8.360 nan 0.000 0.521 53 M N -1.878 117.712 119.600 -0.016 0.000 2.308 53 M HA 0.157 4.637 4.480 0.000 0.000 0.269 53 M C 1.591 177.794 176.300 -0.161 0.000 1.040 53 M CA 0.383 55.695 55.300 0.020 0.000 1.024 53 M CB 0.618 33.222 32.600 0.008 0.000 1.465 53 M HN -0.201 nan 8.290 nan 0.000 0.517 54 Q N 2.470 122.069 119.800 -0.335 0.000 2.077 54 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 54 Q C -0.850 175.062 176.000 -0.147 0.000 0.989 54 Q CA 2.911 58.500 55.803 -0.357 0.000 0.853 54 Q CB -1.377 27.137 28.738 -0.373 0.000 0.907 54 Q HN 0.476 nan 8.270 nan 0.000 0.418 55 P HA -0.097 nan 4.420 nan 0.000 0.213 55 P C 1.120 178.392 177.300 -0.047 0.000 1.169 55 P CA 1.010 64.077 63.100 -0.055 0.000 0.885 55 P CB -0.077 31.597 31.700 -0.043 0.000 0.779 56 I N 0.431 120.975 120.570 -0.043 0.000 2.065 56 I HA -0.266 3.904 4.170 0.000 0.000 0.236 56 I C 2.741 178.844 176.117 -0.023 0.000 1.028 56 I CA 1.715 62.990 61.300 -0.042 0.000 1.299 56 I CB -1.750 36.226 38.000 -0.040 0.000 1.015 56 I HN -0.228 nan 8.210 nan 0.000 0.396 57 V N 0.443 120.355 119.914 -0.005 0.000 2.370 57 V HA -0.362 3.758 4.120 0.000 0.000 0.252 57 V C 2.246 178.346 176.094 0.009 0.000 1.068 57 V CA 2.230 64.545 62.300 0.025 0.000 1.061 57 V CB -0.721 31.131 31.823 0.049 0.000 0.656 57 V HN 0.493 nan 8.190 nan 0.000 0.455 58 D N -0.529 119.861 120.400 -0.016 0.000 2.097 58 D HA -0.164 4.476 4.640 0.000 0.000 0.197 58 D C 2.366 178.638 176.300 -0.046 0.000 0.984 58 D CA 1.354 55.339 54.000 -0.026 0.000 0.826 58 D CB -0.090 40.693 40.800 -0.029 0.000 0.973 58 D HN 0.339 nan 8.370 nan 0.000 0.460 59 R N 0.294 120.768 120.500 -0.044 0.000 2.094 59 R HA -0.173 4.167 4.340 0.000 0.000 0.239 59 R C 2.243 178.506 176.300 -0.062 0.000 1.137 59 R CA 1.510 57.579 56.100 -0.052 0.000 0.943 59 R CB 0.010 30.285 30.300 -0.043 0.000 0.850 59 R HN 0.117 nan 8.270 nan 0.000 0.433 60 Q N -0.069 119.706 119.800 -0.042 0.000 2.217 60 Q HA -0.204 4.136 4.340 0.000 0.000 0.209 60 Q C 1.958 177.918 176.000 -0.066 0.000 0.988 60 Q CA 1.859 57.643 55.803 -0.031 0.000 0.878 60 Q CB -0.543 28.194 28.738 -0.002 0.000 0.909 60 Q HN 0.488 nan 8.270 nan 0.000 0.424 61 A N 1.104 123.863 122.820 -0.101 0.000 1.872 61 A HA 0.042 4.362 4.320 0.000 0.000 0.214 61 A C 2.398 179.682 177.584 -0.499 0.000 1.187 61 A CA 1.885 53.798 52.037 -0.206 0.000 0.614 61 A CB -0.794 18.127 19.000 -0.132 0.000 0.826 61 A HN 0.381 nan 8.150 nan 0.000 0.442 62 A N -0.285 122.346 122.820 -0.315 0.000 1.877 62 A HA -0.136 4.184 4.320 0.000 0.000 0.216 62 A C 2.130 179.579 177.584 -0.225 0.000 1.186 62 A CA 1.821 53.681 52.037 -0.296 0.000 0.620 62 A CB -0.393 18.526 19.000 -0.135 0.000 0.822 62 A HN 0.345 nan 8.150 nan 0.000 0.443 63 K N -1.607 118.718 120.400 -0.124 0.000 1.978 63 K HA -0.091 4.229 4.320 0.000 0.000 0.214 63 K C 1.599 178.211 176.600 0.020 0.000 1.049 63 K CA 1.758 58.025 56.287 -0.033 0.000 0.939 63 K CB -0.644 31.853 32.500 -0.004 0.000 0.721 63 K HN 0.764 nan 8.250 nan 0.000 0.441 64 G N -0.872 107.950 108.800 0.036 0.000 3.246 64 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 64 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 64 G C 0.808 175.796 174.900 0.146 0.000 0.978 64 G CA 0.195 45.417 45.100 0.204 0.000 0.825 64 G HN 0.146 nan 8.290 nan 0.000 0.546 65 L N 1.018 122.287 121.223 0.078 0.000 1.955 65 L HA 0.236 4.576 4.340 0.000 0.000 0.213 65 L C 2.361 179.271 176.870 0.067 0.000 1.072 65 L CA 2.619 57.495 54.840 0.061 0.000 0.755 65 L CB -0.589 41.490 42.059 0.033 0.000 0.888 65 L HN 0.284 nan 8.230 nan 0.000 0.432 66 I N -1.960 118.644 120.570 0.056 0.000 2.368 66 I HA 0.005 4.175 4.170 0.000 0.000 0.238 66 I C 1.390 177.576 176.117 0.115 0.000 1.076 66 I CA 0.867 62.202 61.300 0.057 0.000 1.397 66 I CB -0.442 37.578 38.000 0.034 0.000 1.141 66 I HN 0.369 nan 8.210 nan 0.000 0.430 67 H N 1.341 120.412 119.070 0.001 0.000 1.452 67 H HA -0.259 4.297 4.556 0.000 0.000 0.090 67 H C 0.429 175.750 175.328 -0.011 0.000 2.327 67 H CA 1.202 57.249 56.048 -0.002 0.000 1.901 67 H CB -0.337 29.426 29.762 0.001 0.000 2.257 67 H HN 0.165 nan 8.280 nan 0.000 0.961 68 K N -1.477 119.094 120.400 0.285 0.000 1.782 68 K HA -0.264 4.056 4.320 0.000 0.000 0.503 68 K C 0.660 177.305 176.600 0.075 0.000 1.802 68 K CA 1.583 57.937 56.287 0.111 0.000 0.860 68 K CB -1.580 30.946 32.500 0.043 0.000 1.373 68 K HN 0.941 nan 8.250 nan 0.000 0.711 69 N N 0.821 119.538 118.700 0.029 0.000 2.453 69 N HA 0.155 4.895 4.740 0.000 0.000 0.270 69 N C 0.521 176.019 175.510 -0.020 0.000 1.195 69 N CA -0.561 52.496 53.050 0.012 0.000 0.902 69 N CB 0.311 38.804 38.487 0.011 0.000 1.186 69 N HN 0.335 nan 8.380 nan 0.000 0.510 70 K N 0.848 121.223 120.400 -0.043 0.000 2.021 70 K HA 0.053 4.373 4.320 0.000 0.000 0.205 70 K C 2.170 178.658 176.600 -0.187 0.000 1.047 70 K CA 1.077 57.285 56.287 -0.131 0.000 0.943 70 K CB -0.129 32.285 32.500 -0.143 0.000 0.725 70 K HN 0.232 nan 8.250 nan 0.000 0.439 71 A N 2.018 124.782 122.820 -0.093 0.000 2.076 71 A HA -0.135 4.185 4.320 0.000 0.000 0.220 71 A C 2.350 179.960 177.584 0.045 0.000 1.160 71 A CA 1.686 53.722 52.037 -0.001 0.000 0.653 71 A CB -0.710 18.312 19.000 0.038 0.000 0.801 71 A HN 0.356 nan 8.150 nan 0.000 0.455 72 A N 1.329 124.157 122.820 0.014 0.000 1.849 72 A HA -0.263 4.057 4.320 0.000 0.000 0.217 72 A C 2.259 179.882 177.584 0.064 0.000 1.202 72 A CA 2.102 54.163 52.037 0.039 0.000 0.629 72 A CB -0.656 18.356 19.000 0.020 0.000 0.834 72 A HN 0.736 nan 8.150 nan 0.000 0.447 73 R N -1.419 119.104 120.500 0.038 0.000 2.092 73 R HA -0.108 4.232 4.340 0.000 0.000 0.231 73 R C 1.972 178.370 176.300 0.163 0.000 1.119 73 R CA 1.565 57.708 56.100 0.071 0.000 0.970 73 R CB -0.968 29.354 30.300 0.036 0.000 0.864 73 R HN 0.756 nan 8.270 nan 0.000 0.440 74 H N 0.559 119.665 119.070 0.061 0.000 2.426 74 H HA -0.113 4.443 4.556 0.000 0.000 0.298 74 H C 1.958 177.360 175.328 0.124 0.000 1.107 74 H CA 1.538 57.631 56.048 0.075 0.000 1.298 74 H CB 0.204 30.001 29.762 0.058 0.000 1.377 74 H HN 0.253 nan 8.280 nan 0.000 0.519 75 K N 0.052 120.611 120.400 0.265 0.000 2.202 75 K HA 0.065 4.385 4.320 0.000 0.000 0.201 75 K C 2.219 178.965 176.600 0.244 0.000 1.051 75 K CA 0.646 57.118 56.287 0.309 0.000 0.977 75 K CB 0.250 32.897 32.500 0.245 0.000 0.792 75 K HN 0.147 nan 8.250 nan 0.000 0.469 76 A N 1.632 124.542 122.820 0.150 0.000 1.825 76 A HA -0.179 4.141 4.320 0.000 0.000 0.214 76 A C 1.722 179.343 177.584 0.062 0.000 1.206 76 A CA 1.880 53.967 52.037 0.083 0.000 0.609 76 A CB -1.055 17.983 19.000 0.063 0.000 0.851 76 A HN 0.372 nan 8.150 nan 0.000 0.445 77 N N 0.285 119.032 118.700 0.078 0.000 2.049 77 N HA -0.203 4.537 4.740 0.000 0.000 0.198 77 N C 1.617 177.157 175.510 0.051 0.000 1.030 77 N CA 1.640 54.727 53.050 0.062 0.000 0.870 77 N CB -0.607 37.931 38.487 0.085 0.000 1.045 77 N HN 0.479 nan 8.380 nan 0.000 0.434 78 L N 0.373 121.651 121.223 0.091 0.000 1.944 78 L HA -0.262 4.078 4.340 0.000 0.000 0.218 78 L C 1.971 178.816 176.870 -0.041 0.000 1.075 78 L CA 1.801 56.694 54.840 0.087 0.000 0.767 78 L CB -0.835 41.368 42.059 0.239 0.000 0.890 78 L HN 0.292 nan 8.230 nan 0.000 0.434 79 T N -0.132 114.324 114.554 -0.163 0.000 2.699 79 T HA -0.242 4.108 4.350 0.000 0.000 0.268 79 T C 1.839 176.428 174.700 -0.185 0.000 1.036 79 T CA 1.313 63.187 62.100 -0.377 0.000 1.147 79 T CB -0.445 68.159 68.868 -0.441 0.000 0.862 79 T HN 0.542 nan 8.240 nan 0.000 0.446 80 A N 1.714 124.479 122.820 -0.092 0.000 1.917 80 A HA -0.229 4.091 4.320 0.000 0.000 0.219 80 A C 2.381 179.936 177.584 -0.048 0.000 1.182 80 A CA 1.509 53.513 52.037 -0.055 0.000 0.633 80 A CB -0.635 18.353 19.000 -0.020 0.000 0.819 80 A HN 0.399 nan 8.150 nan 0.000 0.448 81 Q N -0.068 119.709 119.800 -0.038 0.000 1.998 81 Q HA -0.246 4.094 4.340 0.000 0.000 0.209 81 Q C 2.258 178.235 176.000 -0.038 0.000 1.002 81 Q CA 2.134 57.922 55.803 -0.024 0.000 0.858 81 Q CB -0.756 27.979 28.738 -0.004 0.000 0.932 81 Q HN 0.969 nan 8.270 nan 0.000 0.416 82 I N -0.829 119.702 120.570 -0.065 0.000 2.614 82 I HA -0.180 3.990 4.170 0.000 0.000 0.258 82 I C 1.933 178.009 176.117 -0.068 0.000 1.189 82 I CA 1.843 63.103 61.300 -0.068 0.000 1.462 82 I CB -0.505 37.438 38.000 -0.095 0.000 1.092 82 I HN 0.104 nan 8.210 nan 0.000 0.442 83 N N 1.883 120.536 118.700 -0.078 0.000 2.216 83 N HA -0.205 4.535 4.740 0.000 0.000 0.183 83 N C 1.716 177.201 175.510 -0.042 0.000 1.017 83 N CA 1.354 54.365 53.050 -0.065 0.000 0.861 83 N CB -0.155 38.289 38.487 -0.072 0.000 0.986 83 N HN 0.194 nan 8.380 nan 0.000 0.428 84 K N -0.931 119.448 120.400 -0.035 0.000 2.400 84 K HA 0.213 4.533 4.320 0.000 0.000 0.194 84 K C 1.289 177.878 176.600 -0.020 0.000 1.033 84 K CA 0.132 56.405 56.287 -0.023 0.000 1.021 84 K CB 0.045 32.535 32.500 -0.017 0.000 0.808 84 K HN 0.308 nan 8.250 nan 0.000 0.505 85 L N -1.416 119.793 121.223 -0.024 0.000 2.327 85 L HA 0.451 4.791 4.340 0.000 0.000 0.192 85 L C 0.011 176.868 176.870 -0.022 0.000 1.158 85 L CA 1.080 55.908 54.840 -0.020 0.000 0.813 85 L CB 0.070 42.117 42.059 -0.019 0.000 1.021 85 L HN -0.034 nan 8.230 nan 0.000 0.481 86 A N 0.000 122.803 122.820 -0.028 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 86 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486