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 1vs7_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 0.000 175.509 175.510 -0.002 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 I N 0.439 121.008 120.570 -0.001 0.000 2.753 3 I HA -0.287 3.883 4.170 0.000 0.000 0.131 3 I C 0.276 176.392 176.117 -0.002 0.000 0.886 3 I CA 1.178 62.477 61.300 -0.002 0.000 2.774 3 I CB -1.360 36.640 38.000 -0.001 0.000 0.577 3 I HN 0.543 nan 8.210 nan 0.000 0.361 4 K N 2.822 123.221 120.400 -0.002 0.000 2.104 4 K HA -0.010 4.310 4.320 0.000 0.000 0.392 4 K C 0.545 177.143 176.600 -0.002 0.000 1.692 4 K CA 0.174 56.460 56.287 -0.002 0.000 1.183 4 K CB 0.324 32.823 32.500 -0.002 0.000 1.399 4 K HN 0.126 nan 8.250 nan 0.000 0.464 5 S N 2.347 118.045 115.700 -0.003 0.000 2.407 5 S HA -0.218 4.252 4.470 0.000 0.000 0.235 5 S C 1.763 176.361 174.600 -0.003 0.000 1.036 5 S CA 2.141 60.339 58.200 -0.003 0.000 1.013 5 S CB -0.124 63.075 63.200 -0.003 0.000 0.820 5 S HN 0.691 nan 8.310 nan 0.000 0.476 6 A N 1.964 124.782 122.820 -0.004 0.000 2.194 6 A HA -0.170 4.150 4.320 0.000 0.000 0.220 6 A C 1.868 179.450 177.584 -0.004 0.000 1.162 6 A CA 1.770 53.804 52.037 -0.004 0.000 0.674 6 A CB -0.826 18.172 19.000 -0.004 0.000 0.789 6 A HN 0.893 nan 8.150 nan 0.000 0.470 7 K N 0.349 120.747 120.400 -0.003 0.000 2.520 7 K HA -0.168 4.152 4.320 0.000 0.000 0.197 7 K C 1.640 178.238 176.600 -0.003 0.000 1.043 7 K CA 1.465 57.750 56.287 -0.003 0.000 0.944 7 K CB -0.360 32.138 32.500 -0.002 0.000 0.770 7 K HN 0.458 nan 8.250 nan 0.000 0.480 8 K N 1.519 121.917 120.400 -0.004 0.000 2.173 8 K HA -0.226 4.094 4.320 0.000 0.000 0.207 8 K C 1.993 178.590 176.600 -0.005 0.000 1.046 8 K CA 1.375 57.660 56.287 -0.004 0.000 0.929 8 K CB -0.056 32.441 32.500 -0.005 0.000 0.720 8 K HN 0.049 nan 8.250 nan 0.000 0.453 9 R N 0.483 120.980 120.500 -0.006 0.000 2.153 9 R HA -0.180 4.160 4.340 0.000 0.000 0.252 9 R C 2.027 178.324 176.300 -0.005 0.000 1.158 9 R CA 1.676 57.772 56.100 -0.006 0.000 0.975 9 R CB -0.831 29.465 30.300 -0.006 0.000 0.871 9 R HN 0.425 nan 8.270 nan 0.000 0.450 10 A N 0.543 123.361 122.820 -0.003 0.000 1.884 10 A HA -0.252 4.068 4.320 0.000 0.000 0.219 10 A C 2.093 179.677 177.584 -0.001 0.000 1.197 10 A CA 2.247 54.283 52.037 -0.002 0.000 0.637 10 A CB -0.825 18.174 19.000 -0.001 0.000 0.827 10 A HN 0.503 nan 8.150 nan 0.000 0.450 11 I N -2.563 118.007 120.570 -0.001 0.000 2.584 11 I HA -0.071 4.099 4.170 0.000 0.000 0.255 11 I C 2.252 178.367 176.117 -0.002 0.000 1.145 11 I CA 1.979 63.279 61.300 -0.000 0.000 1.462 11 I CB -0.569 37.430 38.000 -0.000 0.000 1.102 11 I HN 0.466 nan 8.210 nan 0.000 0.433 12 Q N 0.988 120.785 119.800 -0.005 0.000 2.050 12 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 12 Q C 2.423 178.417 176.000 -0.011 0.000 0.980 12 Q CA 2.308 58.105 55.803 -0.010 0.000 0.840 12 Q CB -0.175 28.556 28.738 -0.012 0.000 0.898 12 Q HN 0.646 nan 8.270 nan 0.000 0.424 13 S N -0.173 115.522 115.700 -0.008 0.000 2.368 13 S HA -0.177 4.293 4.470 0.000 0.000 0.225 13 S C 1.810 176.411 174.600 0.002 0.000 1.030 13 S CA 1.137 59.334 58.200 -0.006 0.000 0.999 13 S CB -0.275 62.924 63.200 -0.003 0.000 0.844 13 S HN 0.374 nan 8.310 nan 0.000 0.459 14 E N 1.328 121.531 120.200 0.005 0.000 2.049 14 E HA -0.147 4.203 4.350 0.000 0.000 0.198 14 E C 2.158 178.769 176.600 0.019 0.000 1.007 14 E CA 1.075 57.481 56.400 0.011 0.000 0.809 14 E CB -0.311 29.395 29.700 0.009 0.000 0.749 14 E HN 0.337 nan 8.360 nan 0.000 0.450 15 K N 0.145 120.553 120.400 0.014 0.000 2.160 15 K HA -0.137 4.183 4.320 0.000 0.000 0.206 15 K C 1.925 178.550 176.600 0.041 0.000 1.047 15 K CA 1.165 57.466 56.287 0.023 0.000 0.930 15 K CB -0.443 32.062 32.500 0.008 0.000 0.720 15 K HN 0.145 nan 8.250 nan 0.000 0.450 16 A N 1.122 123.950 122.820 0.014 0.000 1.874 16 A HA -0.110 4.210 4.320 0.000 0.000 0.214 16 A C 2.226 179.860 177.584 0.083 0.000 1.189 16 A CA 0.933 52.978 52.037 0.012 0.000 0.615 16 A CB -0.356 18.624 19.000 -0.034 0.000 0.830 16 A HN 0.118 nan 8.150 nan 0.000 0.443 17 R N 0.574 121.104 120.500 0.051 0.000 2.113 17 R HA -0.185 4.155 4.340 0.000 0.000 0.244 17 R C 1.863 178.200 176.300 0.061 0.000 1.142 17 R CA 2.283 58.413 56.100 0.050 0.000 0.953 17 R CB -0.457 29.860 30.300 0.029 0.000 0.860 17 R HN 0.590 nan 8.270 nan 0.000 0.438 18 K N -1.002 119.435 120.400 0.062 0.000 2.062 18 K HA -0.153 4.167 4.320 0.000 0.000 0.205 18 K C 2.214 178.857 176.600 0.072 0.000 1.051 18 K CA 1.246 57.564 56.287 0.052 0.000 0.941 18 K CB -0.463 32.063 32.500 0.043 0.000 0.719 18 K HN 0.369 nan 8.250 nan 0.000 0.440 19 H N 1.901 120.973 119.070 0.004 0.000 2.256 19 H HA -0.102 4.454 4.556 0.000 0.000 0.299 19 H C 1.479 176.812 175.328 0.008 0.000 1.071 19 H CA 2.127 58.179 56.048 0.006 0.000 1.280 19 H CB -0.130 29.637 29.762 0.007 0.000 1.370 19 H HN 0.090 nan 8.280 nan 0.000 0.490 20 N N 0.954 119.850 118.700 0.327 0.000 2.094 20 N HA -0.160 4.580 4.740 0.000 0.000 0.191 20 N C 2.176 177.709 175.510 0.038 0.000 1.023 20 N CA 1.916 55.086 53.050 0.199 0.000 0.857 20 N CB -0.721 37.868 38.487 0.169 0.000 1.013 20 N HN 0.506 nan 8.380 nan 0.000 0.426 21 A N 0.509 123.347 122.820 0.030 0.000 1.883 21 A HA -0.208 4.112 4.320 0.000 0.000 0.217 21 A C 2.378 179.943 177.584 -0.032 0.000 1.186 21 A CA 2.373 54.411 52.037 0.002 0.000 0.624 21 A CB -1.145 17.859 19.000 0.006 0.000 0.822 21 A HN 0.479 nan 8.150 nan 0.000 0.444 22 S N -0.325 115.339 115.700 -0.060 0.000 2.368 22 S HA -0.186 4.284 4.470 0.000 0.000 0.225 22 S C 2.024 176.560 174.600 -0.106 0.000 1.030 22 S CA 1.188 59.336 58.200 -0.086 0.000 0.999 22 S CB -0.421 62.718 63.200 -0.103 0.000 0.844 22 S HN 0.529 nan 8.310 nan 0.000 0.459 23 R N 1.451 121.858 120.500 -0.154 0.000 2.066 23 R HA 0.145 4.485 4.340 0.000 0.000 0.232 23 R C 2.574 178.850 176.300 -0.040 0.000 1.131 23 R CA 1.280 57.305 56.100 -0.124 0.000 0.955 23 R CB -1.025 29.166 30.300 -0.182 0.000 0.851 23 R HN 0.498 nan 8.270 nan 0.000 0.432 24 R N 0.409 120.897 120.500 -0.020 0.000 2.081 24 R HA -0.053 4.287 4.340 0.000 0.000 0.235 24 R C 2.379 178.675 176.300 -0.006 0.000 1.131 24 R CA 1.499 57.605 56.100 0.010 0.000 0.960 24 R CB -0.191 30.121 30.300 0.020 0.000 0.856 24 R HN 0.142 nan 8.270 nan 0.000 0.436 25 S N 0.498 116.180 115.700 -0.030 0.000 2.383 25 S HA -0.188 4.282 4.470 0.000 0.000 0.229 25 S C 1.886 176.434 174.600 -0.086 0.000 1.030 25 S CA 1.506 59.676 58.200 -0.049 0.000 1.002 25 S CB -0.143 63.024 63.200 -0.055 0.000 0.829 25 S HN 0.365 nan 8.310 nan 0.000 0.467 26 M N 0.361 119.903 119.600 -0.097 0.000 2.077 26 M HA -0.096 4.384 4.480 0.000 0.000 0.261 26 M C 2.248 178.453 176.300 -0.158 0.000 1.070 26 M CA 1.996 57.188 55.300 -0.180 0.000 1.125 26 M CB -0.472 32.065 32.600 -0.105 0.000 1.339 26 M HN 0.512 nan 8.290 nan 0.000 0.409 27 M N 0.442 120.057 119.600 0.025 0.000 2.073 27 M HA -0.280 4.200 4.480 0.000 0.000 0.258 27 M C 2.052 178.403 176.300 0.084 0.000 1.070 27 M CA 2.046 57.430 55.300 0.140 0.000 1.103 27 M CB -0.286 32.388 32.600 0.124 0.000 1.321 27 M HN 0.268 nan 8.290 nan 0.000 0.405 28 R N -0.545 119.968 120.500 0.021 0.000 2.127 28 R HA -0.125 4.215 4.340 0.000 0.000 0.238 28 R C 2.021 178.305 176.300 -0.026 0.000 1.134 28 R CA 2.024 58.123 56.100 -0.002 0.000 0.975 28 R CB -0.787 29.509 30.300 -0.006 0.000 0.865 28 R HN 0.575 nan 8.270 nan 0.000 0.447 29 T N -0.189 114.308 114.554 -0.096 0.000 2.777 29 T HA -0.094 4.256 4.350 0.000 0.000 0.266 29 T C 1.691 176.343 174.700 -0.079 0.000 1.040 29 T CA 1.104 63.120 62.100 -0.139 0.000 1.141 29 T CB -0.420 68.276 68.868 -0.287 0.000 0.868 29 T HN 0.145 nan 8.240 nan 0.000 0.444 30 F N 1.402 121.341 119.950 -0.019 0.000 2.102 30 F HA 0.083 4.610 4.527 0.000 0.000 0.298 30 F C 2.238 178.015 175.800 -0.038 0.000 1.105 30 F CA 0.646 58.628 58.000 -0.031 0.000 1.239 30 F CB -0.511 38.461 39.000 -0.046 0.000 0.991 30 F HN 0.040 nan 8.300 nan 0.000 0.474 31 I N -0.094 120.560 120.570 0.140 0.000 2.800 31 I HA -0.275 3.895 4.170 0.000 0.000 0.266 31 I C 1.932 178.090 176.117 0.068 0.000 1.249 31 I CA 1.245 62.551 61.300 0.010 0.000 1.458 31 I CB -0.452 37.453 38.000 -0.158 0.000 1.093 31 I HN 0.162 nan 8.210 nan 0.000 0.466 32 K N 1.054 121.529 120.400 0.125 0.000 2.044 32 K HA -0.024 4.296 4.320 0.000 0.000 0.204 32 K C 2.067 178.793 176.600 0.209 0.000 1.045 32 K CA 0.775 57.228 56.287 0.276 0.000 0.951 32 K CB 0.020 32.661 32.500 0.235 0.000 0.738 32 K HN 0.095 nan 8.250 nan 0.000 0.443 33 K N 0.672 121.127 120.400 0.091 0.000 2.218 33 K HA -0.146 4.174 4.320 0.000 0.000 0.205 33 K C 1.841 178.437 176.600 -0.007 0.000 1.046 33 K CA 1.244 57.533 56.287 0.004 0.000 0.933 33 K CB -0.102 32.424 32.500 0.044 0.000 0.728 33 K HN -0.011 nan 8.250 nan 0.000 0.454 34 V N 0.728 120.683 119.914 0.068 0.000 2.407 34 V HA -0.268 3.852 4.120 0.000 0.000 0.248 34 V C 2.152 178.301 176.094 0.091 0.000 1.055 34 V CA 1.820 64.176 62.300 0.094 0.000 1.049 34 V CB -0.769 31.130 31.823 0.127 0.000 0.662 34 V HN 0.361 nan 8.190 nan 0.000 0.455 35 Y N 1.727 122.044 120.300 0.029 0.000 2.263 35 Y HA 0.111 4.661 4.550 0.000 0.000 0.292 35 Y C 2.329 178.240 175.900 0.019 0.000 1.130 35 Y CA 0.985 59.096 58.100 0.020 0.000 1.179 35 Y CB -0.944 37.518 38.460 0.003 0.000 0.998 35 Y HN 0.065 nan 8.280 nan 0.000 0.532 36 A N 2.076 124.338 122.820 -0.931 0.000 1.849 36 A HA -0.170 4.150 4.320 0.000 0.000 0.217 36 A C 2.585 179.957 177.584 -0.354 0.000 1.202 36 A CA 2.790 54.316 52.037 -0.852 0.000 0.629 36 A CB -1.723 16.961 19.000 -0.526 0.000 0.834 36 A HN 0.782 nan 8.150 nan 0.000 0.447 37 A N -0.287 122.418 122.820 -0.192 0.000 1.903 37 A HA -0.179 4.141 4.320 0.000 0.000 0.219 37 A C 2.054 179.597 177.584 -0.068 0.000 1.191 37 A CA 1.947 53.927 52.037 -0.094 0.000 0.638 37 A CB -0.654 18.321 19.000 -0.041 0.000 0.823 37 A HN 0.466 nan 8.150 nan 0.000 0.451 38 I N -0.182 120.359 120.570 -0.048 0.000 2.226 38 I HA -0.170 4.000 4.170 0.000 0.000 0.245 38 I C 2.376 178.489 176.117 -0.008 0.000 1.100 38 I CA 1.662 62.959 61.300 -0.005 0.000 1.374 38 I CB -1.103 36.924 38.000 0.046 0.000 1.057 38 I HN 0.476 nan 8.210 nan 0.000 0.413 39 E N 0.774 120.951 120.200 -0.038 0.000 2.481 39 E HA 0.011 4.361 4.350 0.000 0.000 0.195 39 E C 1.516 178.092 176.600 -0.041 0.000 1.047 39 E CA 0.533 56.927 56.400 -0.010 0.000 0.867 39 E CB 0.411 30.131 29.700 0.032 0.000 0.858 39 E HN 0.382 nan 8.360 nan 0.000 0.513 40 A N -0.072 122.705 122.820 -0.072 0.000 2.430 40 A HA 0.381 4.701 4.320 0.000 0.000 0.243 40 A C 1.140 178.702 177.584 -0.036 0.000 1.254 40 A CA 0.474 52.476 52.037 -0.058 0.000 0.914 40 A CB 0.025 18.976 19.000 -0.082 0.000 0.998 40 A HN 0.170 nan 8.150 nan 0.000 0.515 41 G N 0.469 109.253 108.800 -0.027 0.000 2.352 41 G HA2 -0.204 3.756 3.960 0.000 0.000 0.283 41 G HA3 -0.204 3.756 3.960 0.000 0.000 0.283 41 G C -0.371 174.517 174.900 -0.019 0.000 0.946 41 G CA 0.677 45.767 45.100 -0.018 0.000 1.317 41 G HN 0.610 nan 8.290 nan 0.000 0.478 42 D N 0.164 120.551 120.400 -0.022 0.000 2.378 42 D HA 0.322 4.962 4.640 0.000 0.000 0.265 42 D C 1.689 177.981 176.300 -0.014 0.000 1.229 42 D CA -0.444 53.545 54.000 -0.019 0.000 0.914 42 D CB 0.151 40.937 40.800 -0.024 0.000 1.140 42 D HN 0.398 nan 8.370 nan 0.000 0.516 43 K N 1.278 121.670 120.400 -0.012 0.000 2.228 43 K HA -0.224 4.096 4.320 0.000 0.000 0.205 43 K C 1.595 178.190 176.600 -0.009 0.000 1.045 43 K CA 1.231 57.511 56.287 -0.012 0.000 0.931 43 K CB -0.174 32.318 32.500 -0.013 0.000 0.727 43 K HN 0.270 nan 8.250 nan 0.000 0.458 44 A N 2.333 125.149 122.820 -0.007 0.000 1.827 44 A HA -0.049 4.271 4.320 0.000 0.000 0.215 44 A C 2.604 180.190 177.584 0.004 0.000 1.212 44 A CA 2.049 54.084 52.037 -0.003 0.000 0.624 44 A CB -1.189 17.809 19.000 -0.004 0.000 0.853 44 A HN 0.451 nan 8.150 nan 0.000 0.450 45 A N -0.708 122.114 122.820 0.003 0.000 2.067 45 A HA 0.259 4.579 4.320 0.000 0.000 0.219 45 A C 2.399 179.998 177.584 0.025 0.000 1.158 45 A CA 1.785 53.829 52.037 0.012 0.000 0.661 45 A CB -1.028 17.974 19.000 0.003 0.000 0.801 45 A HN 1.275 nan 8.150 nan 0.000 0.452 46 A N -0.922 121.906 122.820 0.014 0.000 1.971 46 A HA -0.292 4.028 4.320 0.000 0.000 0.222 46 A C 2.151 179.765 177.584 0.049 0.000 1.182 46 A CA 2.059 54.108 52.037 0.021 0.000 0.649 46 A CB -0.376 18.623 19.000 -0.001 0.000 0.818 46 A HN 0.629 nan 8.150 nan 0.000 0.458 47 Q N -2.055 117.767 119.800 0.037 0.000 2.462 47 Q HA -0.021 4.319 4.340 0.000 0.000 0.224 47 Q C 2.049 178.107 176.000 0.097 0.000 0.911 47 Q CA 0.858 56.695 55.803 0.057 0.000 0.925 47 Q CB 0.059 28.794 28.738 -0.004 0.000 1.063 47 Q HN 0.628 nan 8.270 nan 0.000 0.572 48 K N 1.493 121.926 120.400 0.054 0.000 2.228 48 K HA -0.149 4.171 4.320 0.000 0.000 0.205 48 K C 1.454 178.083 176.600 0.049 0.000 1.045 48 K CA 1.763 58.076 56.287 0.043 0.000 0.931 48 K CB -0.194 32.320 32.500 0.024 0.000 0.727 48 K HN 0.141 nan 8.250 nan 0.000 0.458 49 A N -0.850 122.012 122.820 0.070 0.000 2.063 49 A HA 0.159 4.479 4.320 0.000 0.000 0.211 49 A C 1.915 179.536 177.584 0.063 0.000 1.177 49 A CA 0.277 52.347 52.037 0.056 0.000 0.759 49 A CB -0.602 18.434 19.000 0.060 0.000 0.857 49 A HN 0.392 nan 8.150 nan 0.000 0.468 50 F N 3.242 123.181 119.950 -0.018 0.000 2.026 50 F HA -0.294 4.233 4.527 -0.000 0.000 0.296 50 F C 1.990 177.767 175.800 -0.038 0.000 1.133 50 F CA 2.486 60.475 58.000 -0.018 0.000 1.188 50 F CB -0.442 38.553 39.000 -0.009 0.000 0.968 50 F HN 0.416 nan 8.300 nan 0.000 0.476 51 N N 0.322 119.174 118.700 0.253 0.000 2.417 51 N HA -0.244 4.496 4.740 0.000 0.000 0.187 51 N C 1.491 176.949 175.510 -0.086 0.000 1.027 51 N CA 1.455 54.562 53.050 0.095 0.000 0.891 51 N CB -0.988 37.577 38.487 0.130 0.000 0.956 51 N HN 0.681 nan 8.380 nan 0.000 0.442 52 E N 0.197 120.325 120.200 -0.121 0.000 2.216 52 E HA -0.115 4.235 4.350 0.000 0.000 0.192 52 E C 1.623 177.996 176.600 -0.378 0.000 0.988 52 E CA 1.006 57.278 56.400 -0.213 0.000 0.834 52 E CB 0.018 29.616 29.700 -0.170 0.000 0.772 52 E HN 0.650 nan 8.360 nan 0.000 0.479 53 M N -0.952 118.425 119.600 -0.370 0.000 2.534 53 M HA 0.114 4.594 4.480 0.000 0.000 0.263 53 M C 2.130 178.221 176.300 -0.347 0.000 1.152 53 M CA 0.754 55.818 55.300 -0.394 0.000 1.145 53 M CB -0.103 32.337 32.600 -0.267 0.000 1.333 53 M HN -0.113 nan 8.290 nan 0.000 0.477 54 Q N 2.010 121.547 119.800 -0.437 0.000 2.103 54 Q HA -0.185 4.155 4.340 0.000 0.000 0.213 54 Q C -0.712 175.175 176.000 -0.190 0.000 1.008 54 Q CA 2.976 58.566 55.803 -0.354 0.000 0.879 54 Q CB -1.294 27.277 28.738 -0.279 0.000 0.946 54 Q HN 0.457 nan 8.270 nan 0.000 0.413 55 P HA -0.126 nan 4.420 nan 0.000 0.216 55 P C 1.271 178.505 177.300 -0.110 0.000 1.153 55 P CA 1.028 64.058 63.100 -0.116 0.000 0.844 55 P CB -0.143 31.490 31.700 -0.111 0.000 0.787 56 I N 0.120 120.594 120.570 -0.160 0.000 2.118 56 I HA -0.228 3.942 4.170 0.000 0.000 0.241 56 I C 2.707 178.806 176.117 -0.030 0.000 1.070 56 I CA 1.562 62.798 61.300 -0.106 0.000 1.327 56 I CB -1.472 36.414 38.000 -0.190 0.000 1.034 56 I HN -0.205 nan 8.210 nan 0.000 0.405 57 V N 0.091 119.980 119.914 -0.042 0.000 2.307 57 V HA -0.268 3.852 4.120 0.000 0.000 0.245 57 V C 2.184 178.267 176.094 -0.019 0.000 1.045 57 V CA 1.952 64.255 62.300 0.006 0.000 1.024 57 V CB -0.743 31.095 31.823 0.025 0.000 0.651 57 V HN 0.341 nan 8.190 nan 0.000 0.449 58 D N -0.149 120.222 120.400 -0.049 0.000 2.116 58 D HA -0.213 4.427 4.640 0.000 0.000 0.193 58 D C 2.282 178.556 176.300 -0.044 0.000 0.998 58 D CA 1.756 55.724 54.000 -0.054 0.000 0.836 58 D CB -0.231 40.536 40.800 -0.055 0.000 0.951 58 D HN 0.365 nan 8.370 nan 0.000 0.449 59 R N 0.240 120.723 120.500 -0.028 0.000 2.075 59 R HA -0.159 4.181 4.340 0.000 0.000 0.230 59 R C 2.142 178.450 176.300 0.013 0.000 1.140 59 R CA 1.447 57.543 56.100 -0.007 0.000 0.928 59 R CB -0.137 30.162 30.300 -0.003 0.000 0.834 59 R HN 0.088 nan 8.270 nan 0.000 0.429 60 Q N 0.152 119.967 119.800 0.025 0.000 2.173 60 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 60 Q C 1.999 178.027 176.000 0.047 0.000 0.989 60 Q CA 1.913 57.745 55.803 0.047 0.000 0.872 60 Q CB -0.464 28.307 28.738 0.056 0.000 0.909 60 Q HN 0.527 nan 8.270 nan 0.000 0.420 61 A N 1.196 124.020 122.820 0.007 0.000 1.825 61 A HA -0.012 4.308 4.320 0.000 0.000 0.214 61 A C 2.321 179.886 177.584 -0.032 0.000 1.206 61 A CA 1.922 53.940 52.037 -0.033 0.000 0.609 61 A CB -1.034 17.895 19.000 -0.118 0.000 0.851 61 A HN 0.378 nan 8.150 nan 0.000 0.445 62 A N -1.475 121.291 122.820 -0.090 0.000 2.194 62 A HA -0.146 4.174 4.320 0.000 0.000 0.220 62 A C 2.032 179.707 177.584 0.151 0.000 1.162 62 A CA 1.984 54.010 52.037 -0.018 0.000 0.674 62 A CB -0.324 18.656 19.000 -0.033 0.000 0.789 62 A HN 0.341 nan 8.150 nan 0.000 0.470 63 K N -2.161 118.312 120.400 0.123 0.000 2.242 63 K HA 0.169 4.489 4.320 0.000 0.000 0.200 63 K C 1.394 178.066 176.600 0.119 0.000 1.050 63 K CA 1.234 57.587 56.287 0.110 0.000 0.981 63 K CB 0.327 32.877 32.500 0.083 0.000 0.795 63 K HN 0.599 nan 8.250 nan 0.000 0.477 64 G N 0.291 109.179 108.800 0.148 0.000 3.134 64 G HA2 -0.237 3.723 3.960 0.000 0.000 0.195 64 G HA3 -0.237 3.723 3.960 0.000 0.000 0.195 64 G C 0.816 175.771 174.900 0.091 0.000 1.054 64 G CA 0.189 45.350 45.100 0.102 0.000 0.828 64 G HN 0.157 nan 8.290 nan 0.000 0.462 65 L N 0.463 121.742 121.223 0.093 0.000 2.051 65 L HA 0.128 4.468 4.340 0.000 0.000 0.214 65 L C 2.123 179.035 176.870 0.069 0.000 1.076 65 L CA 3.153 58.042 54.840 0.083 0.000 0.758 65 L CB -0.203 41.908 42.059 0.087 0.000 0.890 65 L HN 0.447 nan 8.230 nan 0.000 0.433 66 I N -3.780 116.836 120.570 0.077 0.000 4.193 66 I HA 0.108 4.278 4.170 0.000 0.000 0.287 66 I C 1.276 177.455 176.117 0.104 0.000 1.175 66 I CA 0.582 61.915 61.300 0.056 0.000 1.320 66 I CB -0.041 37.968 38.000 0.015 0.000 1.523 66 I HN 0.400 nan 8.210 nan 0.000 0.450 67 H N 1.563 120.628 119.070 -0.009 0.000 1.452 67 H HA -0.291 4.265 4.556 0.000 0.000 0.090 67 H C 0.356 175.671 175.328 -0.023 0.000 2.938 67 H CA 1.878 57.919 56.048 -0.011 0.000 1.901 67 H CB -0.262 29.497 29.762 -0.005 0.000 2.257 67 H HN 0.064 nan 8.280 nan 0.000 0.961 68 K N -1.101 119.457 120.400 0.263 0.000 2.140 68 K HA -0.253 4.067 4.320 0.000 0.000 0.322 68 K C 1.269 177.857 176.600 -0.020 0.000 1.645 68 K CA 1.687 58.058 56.287 0.141 0.000 0.779 68 K CB -1.574 30.987 32.500 0.102 0.000 0.959 68 K HN 0.891 nan 8.250 nan 0.000 0.857 69 N N 1.585 120.277 118.700 -0.013 0.000 2.353 69 N HA -0.036 4.704 4.740 0.000 0.000 0.185 69 N C 1.226 176.696 175.510 -0.066 0.000 1.098 69 N CA 0.224 53.252 53.050 -0.037 0.000 0.872 69 N CB 0.093 38.571 38.487 -0.015 0.000 0.970 69 N HN 0.457 nan 8.380 nan 0.000 0.467 70 K N 1.189 121.538 120.400 -0.084 0.000 2.218 70 K HA -0.081 4.239 4.320 0.000 0.000 0.205 70 K C 1.797 178.220 176.600 -0.294 0.000 1.046 70 K CA 1.500 57.688 56.287 -0.166 0.000 0.933 70 K CB -0.164 32.250 32.500 -0.145 0.000 0.728 70 K HN 0.175 nan 8.250 nan 0.000 0.454 71 A N 1.670 124.377 122.820 -0.189 0.000 1.911 71 A HA 0.288 4.608 4.320 0.000 0.000 0.212 71 A C 2.457 180.006 177.584 -0.058 0.000 1.189 71 A CA 0.880 52.829 52.037 -0.148 0.000 0.639 71 A CB -0.429 18.518 19.000 -0.088 0.000 0.839 71 A HN 0.379 nan 8.150 nan 0.000 0.449 72 A N 0.850 123.638 122.820 -0.052 0.000 2.076 72 A HA -0.164 4.156 4.320 0.000 0.000 0.220 72 A C 2.132 179.732 177.584 0.026 0.000 1.160 72 A CA 1.812 53.844 52.037 -0.010 0.000 0.653 72 A CB -0.453 18.535 19.000 -0.019 0.000 0.801 72 A HN 0.734 nan 8.150 nan 0.000 0.455 73 R N -2.095 118.410 120.500 0.009 0.000 2.075 73 R HA 0.088 4.428 4.340 0.000 0.000 0.220 73 R C 1.957 178.341 176.300 0.140 0.000 1.118 73 R CA 0.988 57.119 56.100 0.051 0.000 0.986 73 R CB -0.932 29.379 30.300 0.018 0.000 0.884 73 R HN 0.575 nan 8.270 nan 0.000 0.439 74 H N 1.103 120.197 119.070 0.039 0.000 2.330 74 H HA -0.200 4.356 4.556 0.000 0.000 0.290 74 H C 1.600 176.986 175.328 0.097 0.000 1.111 74 H CA 2.092 58.168 56.048 0.047 0.000 1.226 74 H CB 0.073 29.843 29.762 0.012 0.000 1.355 74 H HN 0.296 nan 8.280 nan 0.000 0.485 75 K N 0.453 120.999 120.400 0.242 0.000 1.969 75 K HA -0.147 4.173 4.320 0.000 0.000 0.216 75 K C 2.566 179.370 176.600 0.340 0.000 1.048 75 K CA 0.923 57.418 56.287 0.346 0.000 0.948 75 K CB -0.368 32.311 32.500 0.299 0.000 0.726 75 K HN 0.218 nan 8.250 nan 0.000 0.442 76 A N 2.380 125.321 122.820 0.201 0.000 1.900 76 A HA -0.393 3.927 4.320 0.000 0.000 0.225 76 A C 1.922 179.571 177.584 0.109 0.000 1.414 76 A CA 2.893 55.004 52.037 0.122 0.000 0.702 76 A CB -1.501 17.551 19.000 0.086 0.000 0.845 76 A HN 0.527 nan 8.150 nan 0.000 0.478 77 N N 0.332 119.106 118.700 0.125 0.000 2.043 77 N HA -0.129 4.611 4.740 0.000 0.000 0.193 77 N C 1.590 177.165 175.510 0.109 0.000 1.037 77 N CA 1.797 54.909 53.050 0.103 0.000 0.851 77 N CB -0.567 37.986 38.487 0.110 0.000 1.027 77 N HN 0.538 nan 8.380 nan 0.000 0.422 78 L N 0.219 121.549 121.223 0.178 0.000 1.989 78 L HA -0.203 4.137 4.340 0.000 0.000 0.211 78 L C 2.262 179.167 176.870 0.059 0.000 1.071 78 L CA 1.527 56.490 54.840 0.206 0.000 0.749 78 L CB -1.150 41.182 42.059 0.455 0.000 0.890 78 L HN 0.288 nan 8.230 nan 0.000 0.431 79 T N 0.100 114.633 114.554 -0.034 0.000 2.684 79 T HA -0.179 4.171 4.350 0.000 0.000 0.267 79 T C 1.840 176.467 174.700 -0.121 0.000 1.036 79 T CA 1.385 63.323 62.100 -0.271 0.000 1.148 79 T CB -0.356 68.340 68.868 -0.286 0.000 0.863 79 T HN 0.449 nan 8.240 nan 0.000 0.436 80 A N 0.652 123.449 122.820 -0.040 0.000 2.259 80 A HA -0.056 4.264 4.320 0.000 0.000 0.212 80 A C 2.025 179.601 177.584 -0.013 0.000 1.178 80 A CA 1.017 53.041 52.037 -0.020 0.000 0.734 80 A CB -0.388 18.616 19.000 0.006 0.000 0.774 80 A HN 0.577 nan 8.150 nan 0.000 0.481 81 Q N -1.325 118.468 119.800 -0.013 0.000 2.288 81 Q HA 0.181 4.521 4.340 0.000 0.000 0.256 81 Q C 1.743 177.734 176.000 -0.015 0.000 0.835 81 Q CA 0.485 56.288 55.803 0.001 0.000 0.958 81 Q CB 0.127 28.884 28.738 0.032 0.000 1.125 81 Q HN 0.897 nan 8.270 nan 0.000 0.513 82 I N -1.389 119.152 120.570 -0.047 0.000 2.830 82 I HA -0.070 4.100 4.170 0.000 0.000 0.263 82 I C 1.230 177.310 176.117 -0.063 0.000 1.230 82 I CA 0.738 62.001 61.300 -0.061 0.000 1.480 82 I CB -0.179 37.749 38.000 -0.121 0.000 1.095 82 I HN 0.008 nan 8.210 nan 0.000 0.455 83 N N 2.573 121.235 118.700 -0.064 0.000 2.258 83 N HA -0.038 4.702 4.740 0.000 0.000 0.183 83 N C 1.628 177.119 175.510 -0.032 0.000 1.029 83 N CA 1.000 54.018 53.050 -0.053 0.000 0.857 83 N CB -0.306 38.147 38.487 -0.057 0.000 1.008 83 N HN 0.412 nan 8.380 nan 0.000 0.433 84 K N 0.740 121.125 120.400 -0.024 0.000 2.360 84 K HA -0.101 4.219 4.320 0.000 0.000 0.201 84 K C 1.707 178.300 176.600 -0.011 0.000 1.046 84 K CA 0.603 56.881 56.287 -0.014 0.000 0.940 84 K CB 0.029 32.524 32.500 -0.007 0.000 0.748 84 K HN 0.070 nan 8.250 nan 0.000 0.465 85 L N -0.665 120.550 121.223 -0.013 0.000 2.121 85 L HA 0.219 4.559 4.340 0.000 0.000 0.200 85 L C 0.304 177.166 176.870 -0.013 0.000 1.132 85 L CA 1.468 56.302 54.840 -0.010 0.000 0.782 85 L CB -0.085 41.969 42.059 -0.008 0.000 0.940 85 L HN 0.040 nan 8.230 nan 0.000 0.458 86 A N 0.000 122.809 122.820 -0.019 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 86 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486