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 2nsn_1_A DATA FIRST_RESID 16 DATA SEQUENCE SHPHIQLLKS NRELLVTHIR NTQCLVDNLL KNDYFSAEDA EIVCACPTQP DATA SEQUENCE DKVRKILDLV QSKGEEVSEF FLYLLQQLAD AYVDLRPWLL EIGLE 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.383 174.600 -0.362 0.000 1.055 16 S CA 0.000 58.018 58.200 -0.303 0.000 1.107 16 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 17 H N 1.205 120.292 119.070 0.028 0.000 2.423 17 H HA 0.397 4.953 4.556 0.000 0.000 0.237 17 H C -2.027 173.316 175.328 0.024 0.000 1.391 17 H CA -1.913 54.164 56.048 0.048 0.000 1.453 17 H CB 1.116 30.911 29.762 0.054 0.000 1.484 17 H HN 0.391 nan 8.280 nan 0.000 0.505 18 P HA -0.213 nan 4.420 nan 0.000 0.218 18 P C 0.754 177.961 177.300 -0.155 0.000 1.148 18 P CA 1.517 64.563 63.100 -0.091 0.000 0.822 18 P CB 0.449 32.028 31.700 -0.202 0.000 0.784 19 H N -0.822 118.302 119.070 0.090 0.000 2.403 19 H HA 0.082 4.638 4.556 0.000 0.000 0.298 19 H C 2.216 177.589 175.328 0.075 0.000 1.059 19 H CA 0.818 56.912 56.048 0.076 0.000 1.363 19 H CB -0.749 29.067 29.762 0.090 0.000 1.410 19 H HN 0.050 nan 8.280 nan 0.000 0.528 20 I N 0.485 121.164 120.570 0.181 0.000 2.226 20 I HA -0.281 3.889 4.170 0.000 0.000 0.245 20 I C 2.597 178.765 176.117 0.084 0.000 1.100 20 I CA 1.218 62.585 61.300 0.110 0.000 1.374 20 I CB -0.262 37.788 38.000 0.084 0.000 1.057 20 I HN 0.345 nan 8.210 nan 0.000 0.413 21 Q N 0.878 120.725 119.800 0.078 0.000 2.096 21 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 21 Q C 2.319 178.338 176.000 0.032 0.000 0.982 21 Q CA 1.684 57.515 55.803 0.046 0.000 0.850 21 Q CB -0.183 28.572 28.738 0.028 0.000 0.901 21 Q HN 0.346 nan 8.270 nan 0.000 0.422 22 L N 0.755 121.992 121.223 0.024 0.000 2.012 22 L HA -0.192 4.148 4.340 0.000 0.000 0.210 22 L C 2.447 179.347 176.870 0.051 0.000 1.073 22 L CA 1.476 56.329 54.840 0.022 0.000 0.748 22 L CB -1.214 40.852 42.059 0.011 0.000 0.891 22 L HN 0.245 nan 8.230 nan 0.000 0.431 23 L N -1.133 120.137 121.223 0.078 0.000 2.046 23 L HA -0.231 4.110 4.340 0.000 0.000 0.208 23 L C 2.424 179.329 176.870 0.057 0.000 1.077 23 L CA 1.237 56.128 54.840 0.086 0.000 0.747 23 L CB -0.569 41.546 42.059 0.092 0.000 0.896 23 L HN 0.231 nan 8.230 nan 0.000 0.432 24 K N -0.697 119.730 120.400 0.045 0.000 2.288 24 K HA -0.025 4.296 4.320 0.000 0.000 0.201 24 K C 2.110 178.729 176.600 0.031 0.000 1.048 24 K CA 0.860 57.167 56.287 0.034 0.000 0.956 24 K CB 0.073 32.592 32.500 0.032 0.000 0.746 24 K HN 0.107 nan 8.250 nan 0.000 0.461 25 S N 0.700 116.417 115.700 0.030 0.000 2.503 25 S HA 0.097 4.567 4.470 0.000 0.000 0.217 25 S C 0.707 175.322 174.600 0.025 0.000 0.999 25 S CA 0.188 58.401 58.200 0.023 0.000 0.914 25 S CB 0.197 63.406 63.200 0.015 0.000 0.782 25 S HN 0.272 nan 8.310 nan 0.000 0.520 26 N N 0.870 119.590 118.700 0.033 0.000 2.480 26 N HA 0.189 4.929 4.740 0.000 0.000 0.281 26 N C 0.926 176.468 175.510 0.053 0.000 1.381 26 N CA -0.092 52.980 53.050 0.037 0.000 0.903 26 N CB 0.552 39.057 38.487 0.030 0.000 1.274 26 N HN 0.249 nan 8.380 nan 0.000 0.505 27 R N 1.272 121.802 120.500 0.051 0.000 2.081 27 R HA -0.154 4.186 4.340 0.000 0.000 0.235 27 R C 1.820 178.158 176.300 0.064 0.000 1.131 27 R CA 1.605 57.739 56.100 0.057 0.000 0.960 27 R CB 0.248 30.573 30.300 0.042 0.000 0.856 27 R HN 0.070 nan 8.270 nan 0.000 0.436 28 E N 0.814 121.049 120.200 0.059 0.000 2.051 28 E HA -0.203 4.147 4.350 0.000 0.000 0.192 28 E C 1.986 178.652 176.600 0.111 0.000 0.991 28 E CA 1.378 57.817 56.400 0.065 0.000 0.799 28 E CB -0.353 29.380 29.700 0.055 0.000 0.748 28 E HN 0.414 nan 8.360 nan 0.000 0.449 29 L N -0.063 121.236 121.223 0.126 0.000 1.990 29 L HA -0.234 4.106 4.340 0.000 0.000 0.213 29 L C 2.260 179.263 176.870 0.223 0.000 1.072 29 L CA 1.767 56.724 54.840 0.194 0.000 0.755 29 L CB -0.329 41.772 42.059 0.069 0.000 0.889 29 L HN 0.247 nan 8.230 nan 0.000 0.432 30 L N -0.862 120.443 121.223 0.136 0.000 2.027 30 L HA -0.188 4.152 4.340 0.000 0.000 0.206 30 L C 2.519 179.461 176.870 0.119 0.000 1.074 30 L CA 1.009 55.928 54.840 0.132 0.000 0.745 30 L CB -0.579 41.562 42.059 0.137 0.000 0.898 30 L HN 0.143 nan 8.230 nan 0.000 0.433 31 V N -0.145 119.823 119.914 0.091 0.000 2.407 31 V HA -0.251 3.869 4.120 0.000 0.000 0.248 31 V C 2.592 178.694 176.094 0.014 0.000 1.055 31 V CA 2.326 64.660 62.300 0.056 0.000 1.049 31 V CB -0.759 31.088 31.823 0.041 0.000 0.662 31 V HN 0.705 nan 8.190 nan 0.000 0.455 32 T N -3.749 110.794 114.554 -0.017 0.000 3.057 32 T HA -0.016 4.334 4.350 0.000 0.000 0.254 32 T C 1.313 175.806 174.700 -0.345 0.000 1.094 32 T CA 0.801 62.787 62.100 -0.189 0.000 1.088 32 T CB -0.219 68.484 68.868 -0.274 0.000 0.934 32 T HN 0.599 nan 8.240 nan 0.000 0.497 33 H N -0.358 118.725 119.070 0.022 0.000 2.893 33 H HA 0.503 5.059 4.556 0.000 0.000 0.270 33 H C -0.079 175.259 175.328 0.017 0.000 1.095 33 H CA -0.465 55.593 56.048 0.016 0.000 1.186 33 H CB 0.469 30.237 29.762 0.010 0.000 1.562 33 H HN 0.317 nan 8.280 nan 0.000 0.536 34 I N 1.644 122.273 120.570 0.099 0.000 2.291 34 I HA 0.143 4.313 4.170 0.000 0.000 0.292 34 I C 0.727 176.872 176.117 0.048 0.000 1.064 34 I CA 0.139 61.483 61.300 0.072 0.000 1.269 34 I CB 1.109 39.159 38.000 0.084 0.000 1.418 34 I HN 0.209 nan 8.210 nan 0.000 0.485 35 R N 3.411 123.935 120.500 0.040 0.000 2.334 35 R HA 0.139 4.479 4.340 0.000 0.000 0.216 35 R C 0.280 176.597 176.300 0.028 0.000 0.905 35 R CA 0.094 56.209 56.100 0.025 0.000 1.064 35 R CB 0.122 30.433 30.300 0.019 0.000 1.046 35 R HN 0.538 nan 8.270 nan 0.000 0.508 36 N N 0.125 118.847 118.700 0.038 0.000 2.454 36 N HA 0.025 4.765 4.740 0.000 0.000 0.291 36 N C -0.019 175.524 175.510 0.055 0.000 1.079 36 N CA -0.035 53.039 53.050 0.039 0.000 0.893 36 N CB 2.002 40.508 38.487 0.033 0.000 1.512 36 N HN -0.061 nan 8.380 nan 0.000 0.497 37 T N 0.196 114.788 114.554 0.063 0.000 3.023 37 T HA 0.011 4.361 4.350 0.000 0.000 0.253 37 T C 1.356 176.106 174.700 0.083 0.000 1.038 37 T CA 0.282 62.434 62.100 0.086 0.000 0.962 37 T CB 0.425 69.352 68.868 0.098 0.000 1.018 37 T HN 0.362 nan 8.240 nan 0.000 0.521 38 Q N 1.074 120.913 119.800 0.066 0.000 2.079 38 Q HA 0.011 4.351 4.340 0.000 0.000 0.200 38 Q C 2.151 178.189 176.000 0.064 0.000 0.974 38 Q CA 1.708 57.549 55.803 0.064 0.000 0.840 38 Q CB -1.119 27.649 28.738 0.050 0.000 0.898 38 Q HN 0.653 nan 8.270 nan 0.000 0.430 39 C N -0.259 119.076 119.300 0.059 0.000 2.425 39 C HA -0.064 4.396 4.460 0.000 0.000 0.277 39 C C 2.493 177.516 174.990 0.056 0.000 1.280 39 C CA 0.461 59.514 59.018 0.059 0.000 1.744 39 C CB -1.204 26.573 27.740 0.061 0.000 1.989 39 C HN 0.511 nan 8.230 nan 0.000 0.491 40 L N 0.356 121.615 121.223 0.061 0.000 2.005 40 L HA -0.121 4.219 4.340 0.000 0.000 0.207 40 L C 2.652 179.544 176.870 0.036 0.000 1.072 40 L CA 1.313 56.197 54.840 0.073 0.000 0.744 40 L CB -0.874 41.272 42.059 0.146 0.000 0.895 40 L HN 0.169 nan 8.230 nan 0.000 0.433 41 V N -0.127 119.814 119.914 0.045 0.000 2.332 41 V HA -0.306 3.814 4.120 0.000 0.000 0.248 41 V C 2.136 178.259 176.094 0.048 0.000 1.055 41 V CA 1.947 64.269 62.300 0.037 0.000 1.038 41 V CB -0.606 31.303 31.823 0.144 0.000 0.651 41 V HN 0.428 nan 8.190 nan 0.000 0.450 42 D N -0.061 120.379 120.400 0.066 0.000 2.097 42 D HA -0.169 4.471 4.640 0.000 0.000 0.195 42 D C 2.153 178.499 176.300 0.077 0.000 0.989 42 D CA 1.314 55.357 54.000 0.071 0.000 0.827 42 D CB -0.483 40.356 40.800 0.066 0.000 0.966 42 D HN 0.410 nan 8.370 nan 0.000 0.456 43 N N 0.339 119.090 118.700 0.085 0.000 2.142 43 N HA -0.080 4.660 4.740 0.000 0.000 0.186 43 N C 2.014 177.633 175.510 0.181 0.000 1.023 43 N CA 0.443 53.577 53.050 0.140 0.000 0.852 43 N CB -0.009 38.569 38.487 0.151 0.000 0.998 43 N HN 0.161 nan 8.380 nan 0.000 0.424 44 L N 0.561 121.834 121.223 0.084 0.000 2.083 44 L HA -0.167 4.173 4.340 0.000 0.000 0.209 44 L C 2.267 179.173 176.870 0.059 0.000 1.083 44 L CA 0.508 55.343 54.840 -0.009 0.000 0.752 44 L CB -0.294 41.402 42.059 -0.606 0.000 0.899 44 L HN 0.172 nan 8.230 nan 0.000 0.433 45 L N 0.071 121.343 121.223 0.081 0.000 2.005 45 L HA -0.208 4.132 4.340 0.000 0.000 0.207 45 L C 2.553 179.458 176.870 0.060 0.000 1.072 45 L CA 1.710 56.618 54.840 0.113 0.000 0.744 45 L CB -0.909 41.218 42.059 0.114 0.000 0.895 45 L HN 0.195 nan 8.230 nan 0.000 0.433 46 K N -0.574 119.863 120.400 0.061 0.000 2.103 46 K HA -0.172 4.148 4.320 0.000 0.000 0.207 46 K C 1.310 177.914 176.600 0.007 0.000 1.048 46 K CA 1.490 57.803 56.287 0.044 0.000 0.930 46 K CB -0.009 32.532 32.500 0.068 0.000 0.716 46 K HN 0.368 nan 8.250 nan 0.000 0.444 47 N N 1.135 119.834 118.700 -0.002 0.000 2.314 47 N HA -0.042 4.698 4.740 0.000 0.000 0.200 47 N C -0.805 174.465 175.510 -0.400 0.000 1.135 47 N CA 0.559 53.521 53.050 -0.146 0.000 0.835 47 N CB 0.490 38.922 38.487 -0.092 0.000 0.989 47 N HN 0.194 nan 8.380 nan 0.000 0.478 48 D N -0.616 119.651 120.400 -0.222 0.000 2.981 48 D HA -0.210 4.430 4.640 0.000 0.000 0.223 48 D C 0.242 176.361 176.300 -0.303 0.000 1.151 48 D CA 0.703 54.568 54.000 -0.225 0.000 0.827 48 D CB -1.401 39.253 40.800 -0.243 0.000 1.101 48 D HN 0.419 nan 8.370 nan 0.000 0.426 49 Y N -0.971 119.297 120.300 -0.053 0.000 2.436 49 Y HA 0.199 4.749 4.550 -0.000 0.000 0.288 49 Y C 1.120 177.188 175.900 0.280 0.000 1.112 49 Y CA 0.495 58.604 58.100 0.016 0.000 1.220 49 Y CB 0.360 38.754 38.460 -0.109 0.000 1.073 49 Y HN -0.048 nan 8.280 nan 0.000 0.552 50 F N 0.238 120.244 119.950 0.094 0.000 2.450 50 F HA 0.397 4.924 4.527 0.000 0.000 0.332 50 F C 0.645 176.457 175.800 0.020 0.000 1.093 50 F CA -2.232 55.801 58.000 0.056 0.000 1.003 50 F CB 1.102 40.143 39.000 0.068 0.000 1.151 50 F HN -0.262 nan 8.300 nan 0.000 0.474 51 S N 1.456 117.209 115.700 0.089 0.000 2.681 51 S HA 0.621 5.091 4.470 0.000 0.000 0.270 51 S C 1.095 175.722 174.600 0.044 0.000 1.209 51 S CA -0.221 58.002 58.200 0.039 0.000 0.988 51 S CB 1.246 64.437 63.200 -0.016 0.000 1.006 51 S HN 0.753 nan 8.310 nan 0.000 0.558 52 A N 0.528 123.367 122.820 0.031 0.000 1.892 52 A HA -0.150 4.170 4.320 0.000 0.000 0.218 52 A C 2.100 179.685 177.584 0.002 0.000 1.188 52 A CA 1.880 53.934 52.037 0.028 0.000 0.631 52 A CB -1.347 17.664 19.000 0.019 0.000 0.822 52 A HN 0.959 nan 8.150 nan 0.000 0.447 53 E N -0.389 119.797 120.200 -0.023 0.000 2.086 53 E HA -0.257 4.093 4.350 0.000 0.000 0.200 53 E C 1.607 178.154 176.600 -0.088 0.000 1.012 53 E CA 1.551 57.922 56.400 -0.049 0.000 0.812 53 E CB -0.233 29.432 29.700 -0.058 0.000 0.743 53 E HN 0.591 nan 8.360 nan 0.000 0.453 54 D N -0.098 120.211 120.400 -0.153 0.000 2.097 54 D HA -0.150 4.491 4.640 0.000 0.000 0.195 54 D C 1.841 178.034 176.300 -0.179 0.000 0.989 54 D CA 1.291 55.097 54.000 -0.324 0.000 0.827 54 D CB -0.342 40.014 40.800 -0.741 0.000 0.966 54 D HN 0.192 nan 8.370 nan 0.000 0.456 55 A N 0.899 123.718 122.820 -0.001 0.000 1.933 55 A HA -0.233 4.088 4.320 0.000 0.000 0.218 55 A C 2.126 179.741 177.584 0.052 0.000 1.175 55 A CA 1.941 54.046 52.037 0.113 0.000 0.628 55 A CB -0.591 18.495 19.000 0.142 0.000 0.814 55 A HN 0.310 nan 8.150 nan 0.000 0.444 56 E N -0.168 120.040 120.200 0.014 0.000 2.072 56 E HA -0.137 4.213 4.350 0.000 0.000 0.191 56 E C 1.867 178.465 176.600 -0.004 0.000 0.985 56 E CA 1.093 57.497 56.400 0.007 0.000 0.801 56 E CB -0.229 29.469 29.700 -0.003 0.000 0.750 56 E HN 0.637 nan 8.360 nan 0.000 0.452 57 I N 0.592 121.145 120.570 -0.028 0.000 2.208 57 I HA -0.265 3.905 4.170 0.000 0.000 0.245 57 I C 2.305 178.415 176.117 -0.013 0.000 1.097 57 I CA 0.872 62.151 61.300 -0.035 0.000 1.363 57 I CB -0.166 37.789 38.000 -0.075 0.000 1.051 57 I HN 0.124 nan 8.210 nan 0.000 0.413 58 V N -0.047 119.870 119.914 0.005 0.000 2.407 58 V HA -0.333 3.787 4.120 0.000 0.000 0.248 58 V C 2.586 178.709 176.094 0.048 0.000 1.055 58 V CA 1.737 64.066 62.300 0.049 0.000 1.049 58 V CB -0.606 31.291 31.823 0.123 0.000 0.662 58 V HN 0.623 nan 8.190 nan 0.000 0.455 59 C N 0.510 119.836 119.300 0.043 0.000 2.413 59 C HA -0.132 4.328 4.460 0.000 0.000 0.276 59 C C 3.059 178.064 174.990 0.024 0.000 1.248 59 C CA 0.929 59.969 59.018 0.037 0.000 1.742 59 C CB -1.205 26.556 27.740 0.034 0.000 2.017 59 C HN 0.594 nan 8.230 nan 0.000 0.481 60 A N -0.862 121.967 122.820 0.015 0.000 2.070 60 A HA -0.043 4.277 4.320 0.000 0.000 0.220 60 A C 1.147 178.738 177.584 0.010 0.000 1.159 60 A CA 1.242 53.284 52.037 0.009 0.000 0.656 60 A CB -0.902 18.099 19.000 0.002 0.000 0.800 60 A HN 0.705 nan 8.150 nan 0.000 0.453 61 C N 0.883 120.192 119.300 0.015 0.000 2.627 61 C HA 0.280 4.740 4.460 0.000 0.000 0.404 61 C C -0.737 174.263 174.990 0.018 0.000 1.340 61 C CA -0.684 58.343 59.018 0.016 0.000 1.758 61 C CB 0.249 28.002 27.740 0.021 0.000 2.501 61 C HN 0.444 nan 8.230 nan 0.000 0.588 62 P HA -0.042 nan 4.420 nan 0.000 0.215 62 P C 0.806 178.114 177.300 0.014 0.000 1.157 62 P CA 1.300 64.408 63.100 0.012 0.000 0.859 62 P CB -0.087 31.618 31.700 0.008 0.000 0.786 63 T N -3.526 111.036 114.554 0.013 0.000 2.934 63 T HA 0.226 4.576 4.350 0.000 0.000 0.283 63 T C 1.184 175.895 174.700 0.018 0.000 1.005 63 T CA -0.718 61.390 62.100 0.012 0.000 1.041 63 T CB 1.080 69.952 68.868 0.007 0.000 1.042 63 T HN -0.162 nan 8.240 nan 0.000 0.505 64 Q N 0.624 120.434 119.800 0.017 0.000 2.061 64 Q HA -0.008 4.333 4.340 0.000 0.000 0.204 64 Q C -0.540 175.477 176.000 0.028 0.000 0.984 64 Q CA 1.861 57.679 55.803 0.025 0.000 0.846 64 Q CB -1.892 26.859 28.738 0.020 0.000 0.902 64 Q HN 0.606 nan 8.270 nan 0.000 0.421 65 P HA -0.141 nan 4.420 nan 0.000 0.215 65 P C 0.833 178.147 177.300 0.023 0.000 1.157 65 P CA 1.394 64.504 63.100 0.016 0.000 0.874 65 P CB -0.105 31.595 31.700 0.002 0.000 0.790 66 D N -0.407 120.004 120.400 0.019 0.000 2.123 66 D HA -0.172 4.468 4.640 0.000 0.000 0.196 66 D C 1.796 178.114 176.300 0.030 0.000 0.992 66 D CA 1.250 55.262 54.000 0.020 0.000 0.833 66 D CB -0.354 40.455 40.800 0.015 0.000 0.954 66 D HN 0.276 nan 8.370 nan 0.000 0.455 67 K N 0.384 120.807 120.400 0.039 0.000 2.057 67 K HA -0.067 4.253 4.320 0.000 0.000 0.206 67 K C 2.266 178.910 176.600 0.072 0.000 1.050 67 K CA 0.541 56.862 56.287 0.056 0.000 0.935 67 K CB -0.078 32.460 32.500 0.063 0.000 0.715 67 K HN 0.000 nan 8.250 nan 0.000 0.439 68 V N 1.504 121.461 119.914 0.072 0.000 2.332 68 V HA -0.265 3.855 4.120 0.000 0.000 0.248 68 V C 2.247 178.380 176.094 0.065 0.000 1.055 68 V CA 1.689 64.042 62.300 0.089 0.000 1.038 68 V CB -0.535 31.342 31.823 0.090 0.000 0.651 68 V HN 0.286 nan 8.190 nan 0.000 0.450 69 R N 0.014 120.542 120.500 0.046 0.000 2.091 69 R HA -0.235 4.105 4.340 0.000 0.000 0.238 69 R C 2.424 178.735 176.300 0.019 0.000 1.136 69 R CA 1.857 57.974 56.100 0.029 0.000 0.959 69 R CB -0.330 29.982 30.300 0.021 0.000 0.856 69 R HN 0.328 nan 8.270 nan 0.000 0.437 70 K N 1.057 121.473 120.400 0.026 0.000 2.031 70 K HA -0.034 4.286 4.320 0.000 0.000 0.205 70 K C 1.785 178.401 176.600 0.028 0.000 1.049 70 K CA 1.256 57.552 56.287 0.015 0.000 0.939 70 K CB -0.219 32.291 32.500 0.017 0.000 0.717 70 K HN 0.074 nan 8.250 nan 0.000 0.438 71 I N 0.538 121.154 120.570 0.076 0.000 2.163 71 I HA -0.317 3.854 4.170 0.000 0.000 0.243 71 I C 2.106 178.197 176.117 -0.043 0.000 1.085 71 I CA 1.230 62.603 61.300 0.123 0.000 1.347 71 I CB -0.280 37.799 38.000 0.130 0.000 1.044 71 I HN 0.117 nan 8.210 nan 0.000 0.408 72 L N 0.193 121.363 121.223 -0.089 0.000 2.012 72 L HA -0.261 4.079 4.340 0.000 0.000 0.210 72 L C 2.229 179.046 176.870 -0.088 0.000 1.073 72 L CA 1.362 56.117 54.840 -0.142 0.000 0.748 72 L CB -0.786 41.248 42.059 -0.042 0.000 0.891 72 L HN 0.271 nan 8.230 nan 0.000 0.431 73 D N 0.119 120.494 120.400 -0.043 0.000 2.123 73 D HA -0.172 4.469 4.640 0.000 0.000 0.196 73 D C 2.371 178.643 176.300 -0.047 0.000 0.992 73 D CA 1.254 55.232 54.000 -0.037 0.000 0.833 73 D CB -0.220 40.563 40.800 -0.029 0.000 0.954 73 D HN 0.263 nan 8.370 nan 0.000 0.455 74 L N 0.083 121.277 121.223 -0.047 0.000 2.027 74 L HA -0.122 4.218 4.340 0.000 0.000 0.206 74 L C 2.580 179.453 176.870 0.004 0.000 1.074 74 L CA 0.533 55.335 54.840 -0.065 0.000 0.745 74 L CB -0.436 41.512 42.059 -0.185 0.000 0.898 74 L HN -0.063 nan 8.230 nan 0.000 0.433 75 V N -0.254 119.670 119.914 0.017 0.000 2.255 75 V HA -0.356 3.764 4.120 0.000 0.000 0.247 75 V C 2.511 178.571 176.094 -0.057 0.000 1.051 75 V CA 1.899 64.172 62.300 -0.045 0.000 1.018 75 V CB -0.563 31.057 31.823 -0.338 0.000 0.641 75 V HN 0.481 nan 8.190 nan 0.000 0.445 76 Q N 0.284 120.043 119.800 -0.069 0.000 2.112 76 Q HA -0.226 4.115 4.340 0.000 0.000 0.206 76 Q C 2.421 178.393 176.000 -0.045 0.000 0.987 76 Q CA 2.298 58.074 55.803 -0.045 0.000 0.858 76 Q CB -0.348 28.370 28.738 -0.033 0.000 0.905 76 Q HN 0.822 nan 8.270 nan 0.000 0.420 77 S N 0.089 115.764 115.700 -0.040 0.000 2.453 77 S HA -0.075 4.395 4.470 0.000 0.000 0.231 77 S C 1.569 176.147 174.600 -0.035 0.000 1.005 77 S CA 0.758 58.934 58.200 -0.040 0.000 0.949 77 S CB -0.012 63.164 63.200 -0.039 0.000 0.774 77 S HN 0.212 nan 8.310 nan 0.000 0.510 78 K N 1.203 121.591 120.400 -0.019 0.000 2.366 78 K HA 0.326 4.646 4.320 0.000 0.000 0.198 78 K C 1.152 177.742 176.600 -0.016 0.000 1.044 78 K CA 0.406 56.695 56.287 0.004 0.000 0.973 78 K CB -0.208 32.326 32.500 0.057 0.000 0.767 78 K HN 0.592 nan 8.250 nan 0.000 0.475 79 G N 1.062 109.830 108.800 -0.053 0.000 2.483 79 G HA2 -0.240 3.721 3.960 0.000 0.000 0.521 79 G HA3 -0.240 3.721 3.960 0.000 0.000 0.521 79 G C 0.126 174.984 174.900 -0.070 0.000 1.278 79 G CA -0.085 44.952 45.100 -0.106 0.000 0.965 79 G HN 0.105 nan 8.290 nan 0.000 0.504 80 E N -0.172 119.980 120.200 -0.080 0.000 2.072 80 E HA -0.009 4.341 4.350 0.000 0.000 0.191 80 E C 2.179 178.818 176.600 0.065 0.000 0.985 80 E CA 2.494 58.920 56.400 0.044 0.000 0.801 80 E CB -0.140 29.652 29.700 0.155 0.000 0.750 80 E HN 0.529 nan 8.360 nan 0.000 0.452 81 E N -0.485 119.741 120.200 0.044 0.000 2.106 81 E HA -0.077 4.273 4.350 0.000 0.000 0.192 81 E C 2.117 178.707 176.600 -0.017 0.000 0.984 81 E CA 1.191 57.615 56.400 0.040 0.000 0.806 81 E CB -0.180 29.566 29.700 0.077 0.000 0.750 81 E HN 0.151 nan 8.360 nan 0.000 0.458 82 V N 0.517 120.383 119.914 -0.079 0.000 2.427 82 V HA -0.224 3.897 4.120 0.000 0.000 0.248 82 V C 2.109 178.166 176.094 -0.062 0.000 1.051 82 V CA 1.800 63.943 62.300 -0.263 0.000 1.048 82 V CB -0.551 31.150 31.823 -0.203 0.000 0.666 82 V HN 0.206 nan 8.190 nan 0.000 0.456 83 S N -0.389 115.319 115.700 0.013 0.000 2.370 83 S HA -0.276 4.194 4.470 0.000 0.000 0.226 83 S C 2.020 176.705 174.600 0.142 0.000 1.033 83 S CA 1.930 60.192 58.200 0.104 0.000 1.011 83 S CB -0.282 62.988 63.200 0.117 0.000 0.852 83 S HN 0.768 nan 8.310 nan 0.000 0.457 84 E N 0.203 120.408 120.200 0.008 0.000 2.077 84 E HA -0.179 4.171 4.350 0.000 0.000 0.193 84 E C 1.845 178.498 176.600 0.088 0.000 0.989 84 E CA 1.002 57.279 56.400 -0.204 0.000 0.800 84 E CB -0.230 29.173 29.700 -0.495 0.000 0.746 84 E HN 0.524 nan 8.360 nan 0.000 0.452 85 F N 0.355 120.277 119.950 -0.046 0.000 2.126 85 F HA -0.212 4.316 4.527 0.000 0.000 0.299 85 F C 1.922 177.740 175.800 0.030 0.000 1.096 85 F CA 1.630 59.611 58.000 -0.031 0.000 1.255 85 F CB -0.413 38.428 39.000 -0.264 0.000 0.997 85 F HN 0.128 nan 8.300 nan 0.000 0.479 86 F N 0.711 120.680 119.950 0.032 0.000 2.126 86 F HA -0.202 4.325 4.527 0.000 0.000 0.299 86 F C 1.889 177.622 175.800 -0.110 0.000 1.096 86 F CA 1.748 59.724 58.000 -0.040 0.000 1.255 86 F CB -0.603 38.396 39.000 -0.002 0.000 0.997 86 F HN -0.024 nan 8.300 nan 0.000 0.479 87 L N -1.478 119.690 121.223 -0.091 0.000 2.056 87 L HA -0.239 4.101 4.340 0.000 0.000 0.207 87 L C 2.294 178.935 176.870 -0.382 0.000 1.078 87 L CA 1.169 55.860 54.840 -0.248 0.000 0.749 87 L CB -0.888 41.096 42.059 -0.126 0.000 0.901 87 L HN 0.102 nan 8.230 nan 0.000 0.433 88 Y N -0.704 119.446 120.300 -0.250 0.000 2.293 88 Y HA -0.258 4.292 4.550 0.000 0.000 0.291 88 Y C 2.256 177.939 175.900 -0.361 0.000 1.137 88 Y CA 1.143 59.077 58.100 -0.277 0.000 1.202 88 Y CB -0.285 38.009 38.460 -0.277 0.000 0.990 88 Y HN 0.081 nan 8.280 nan 0.000 0.537 89 L N -0.180 120.818 121.223 -0.374 0.000 2.017 89 L HA -0.193 4.148 4.340 0.000 0.000 0.208 89 L C 2.020 178.693 176.870 -0.328 0.000 1.073 89 L CA 1.660 56.262 54.840 -0.397 0.000 0.745 89 L CB -0.912 40.875 42.059 -0.453 0.000 0.894 89 L HN 0.203 nan 8.230 nan 0.000 0.432 90 L N -0.749 120.213 121.223 -0.435 0.000 2.042 90 L HA -0.277 4.063 4.340 0.000 0.000 0.210 90 L C 2.720 179.453 176.870 -0.228 0.000 1.076 90 L CA 1.813 56.439 54.840 -0.357 0.000 0.749 90 L CB -0.660 41.142 42.059 -0.428 0.000 0.893 90 L HN 0.511 nan 8.230 nan 0.000 0.432 91 Q N -0.125 119.540 119.800 -0.225 0.000 2.061 91 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 91 Q C 2.265 178.192 176.000 -0.121 0.000 0.984 91 Q CA 2.058 57.765 55.803 -0.160 0.000 0.846 91 Q CB -0.107 28.534 28.738 -0.162 0.000 0.902 91 Q HN 0.510 nan 8.270 nan 0.000 0.421 92 Q N 0.111 119.836 119.800 -0.124 0.000 2.020 92 Q HA -0.190 4.151 4.340 0.000 0.000 0.202 92 Q C 2.212 178.135 176.000 -0.128 0.000 0.982 92 Q CA 1.503 57.236 55.803 -0.115 0.000 0.838 92 Q CB -0.172 28.493 28.738 -0.122 0.000 0.899 92 Q HN 0.487 nan 8.270 nan 0.000 0.423 93 L N 0.360 121.511 121.223 -0.121 0.000 2.083 93 L HA -0.137 4.203 4.340 0.000 0.000 0.209 93 L C 2.613 179.451 176.870 -0.054 0.000 1.083 93 L CA 0.983 55.776 54.840 -0.078 0.000 0.752 93 L CB -0.571 41.456 42.059 -0.054 0.000 0.899 93 L HN 0.285 nan 8.230 nan 0.000 0.433 94 A N -0.541 122.238 122.820 -0.068 0.000 2.015 94 A HA -0.253 4.067 4.320 0.000 0.000 0.219 94 A C 1.907 179.463 177.584 -0.047 0.000 1.163 94 A CA 2.037 54.048 52.037 -0.043 0.000 0.646 94 A CB -0.429 18.535 19.000 -0.061 0.000 0.806 94 A HN 0.423 nan 8.150 nan 0.000 0.448 95 D N -1.178 119.172 120.400 -0.084 0.000 2.346 95 D HA 0.272 4.912 4.640 0.000 0.000 0.206 95 D C 1.869 178.077 176.300 -0.155 0.000 1.001 95 D CA 0.852 54.796 54.000 -0.093 0.000 0.871 95 D CB -0.027 40.719 40.800 -0.091 0.000 0.943 95 D HN 0.278 nan 8.370 nan 0.000 0.518 96 A N -0.447 122.215 122.820 -0.264 0.000 1.930 96 A HA -0.115 4.206 4.320 0.000 0.000 0.217 96 A C 0.945 178.111 177.584 -0.696 0.000 1.175 96 A CA 1.205 52.892 52.037 -0.583 0.000 0.627 96 A CB -0.494 17.957 19.000 -0.916 0.000 0.815 96 A HN 0.419 nan 8.150 nan 0.000 0.443 97 Y N -2.800 117.503 120.300 0.005 0.000 2.626 97 Y HA 0.280 4.831 4.550 0.001 0.000 0.248 97 Y C 1.662 177.578 175.900 0.028 0.000 1.147 97 Y CA -0.338 57.775 58.100 0.021 0.000 1.219 97 Y CB -0.141 38.337 38.460 0.030 0.000 1.279 97 Y HN 0.044 nan 8.280 nan 0.000 0.541 98 V N 0.661 120.631 119.914 0.092 0.000 2.407 98 V HA -0.244 3.876 4.120 0.000 0.000 0.248 98 V C 1.239 177.374 176.094 0.069 0.000 1.055 98 V CA 2.404 64.746 62.300 0.071 0.000 1.049 98 V CB -0.070 31.768 31.823 0.025 0.000 0.662 98 V HN 0.297 nan 8.190 nan 0.000 0.455 99 D N -0.316 120.116 120.400 0.053 0.000 2.378 99 D HA -0.004 4.636 4.640 0.000 0.000 0.227 99 D C 1.643 177.994 176.300 0.086 0.000 1.012 99 D CA 0.739 54.769 54.000 0.050 0.000 0.905 99 D CB -0.007 40.803 40.800 0.018 0.000 0.895 99 D HN 0.443 nan 8.370 nan 0.000 0.532 100 L N -0.238 121.067 121.223 0.136 0.000 2.554 100 L HA 0.142 4.482 4.340 0.000 0.000 0.225 100 L C 2.201 179.205 176.870 0.224 0.000 1.104 100 L CA -0.151 54.817 54.840 0.214 0.000 0.866 100 L CB 0.156 42.376 42.059 0.268 0.000 1.047 100 L HN -0.137 nan 8.230 nan 0.000 0.468 101 R N 0.965 121.553 120.500 0.147 0.000 2.103 101 R HA -0.150 4.190 4.340 0.000 0.000 0.242 101 R C -0.252 176.108 176.300 0.100 0.000 1.142 101 R CA 1.587 57.751 56.100 0.107 0.000 0.960 101 R CB -1.714 28.631 30.300 0.075 0.000 0.858 101 R HN 0.363 nan 8.270 nan 0.000 0.439 102 P HA -0.154 nan 4.420 nan 0.000 0.214 102 P C 1.125 178.513 177.300 0.147 0.000 1.162 102 P CA 0.731 63.896 63.100 0.108 0.000 0.879 102 P CB -0.387 31.377 31.700 0.106 0.000 0.786 103 W N 0.823 122.129 121.300 0.010 0.000 2.318 103 W HA -0.179 4.481 4.660 -0.000 0.000 0.313 103 W C 1.892 178.416 176.519 0.007 0.000 1.221 103 W CA 1.535 58.885 57.345 0.009 0.000 1.266 103 W CB -1.134 28.333 29.460 0.012 0.000 1.150 103 W HN -0.221 nan 8.180 nan 0.000 0.496 104 L N 0.062 121.253 121.223 -0.053 0.000 2.265 104 L HA -0.231 4.109 4.340 0.000 0.000 0.215 104 L C 2.510 179.241 176.870 -0.232 0.000 1.117 104 L CA 0.852 55.532 54.840 -0.267 0.000 0.782 104 L CB -0.792 41.225 42.059 -0.069 0.000 0.914 104 L HN 0.108 nan 8.230 nan 0.000 0.441 105 L N -0.528 120.619 121.223 -0.126 0.000 2.109 105 L HA -0.159 4.181 4.340 0.000 0.000 0.207 105 L C 2.348 179.139 176.870 -0.131 0.000 1.086 105 L CA 1.159 55.939 54.840 -0.100 0.000 0.760 105 L CB -0.161 41.873 42.059 -0.041 0.000 0.910 105 L HN 0.289 nan 8.230 nan 0.000 0.437 106 E N 0.152 120.262 120.200 -0.149 0.000 2.338 106 E HA -0.199 4.151 4.350 0.000 0.000 0.197 106 E C 2.021 178.507 176.600 -0.191 0.000 1.007 106 E CA 1.123 57.446 56.400 -0.128 0.000 0.849 106 E CB 0.002 29.670 29.700 -0.054 0.000 0.774 106 E HN 0.660 nan 8.360 nan 0.000 0.506 107 I N -2.795 117.578 120.570 -0.329 0.000 2.716 107 I HA 0.151 4.321 4.170 0.000 0.000 0.259 107 I C 1.107 177.106 176.117 -0.197 0.000 1.172 107 I CA 0.305 61.398 61.300 -0.346 0.000 1.478 107 I CB 0.179 37.785 38.000 -0.656 0.000 1.104 107 I HN -0.142 nan 8.210 nan 0.000 0.439 108 G N 2.021 110.726 108.800 -0.158 0.000 2.566 108 G HA2 0.652 4.612 3.960 0.000 0.000 0.311 108 G HA3 0.652 4.612 3.960 0.000 0.000 0.311 108 G C -0.911 173.908 174.900 -0.135 0.000 1.322 108 G CA -0.627 44.371 45.100 -0.171 0.000 0.969 108 G HN 0.097 nan 8.290 nan 0.000 0.490 109 L N 1.110 122.247 121.223 -0.144 0.000 2.456 109 L HA 0.325 4.665 4.340 0.000 0.000 0.257 109 L C 1.435 178.259 176.870 -0.076 0.000 1.162 109 L CA -0.851 53.924 54.840 -0.109 0.000 0.808 109 L CB 0.864 42.854 42.059 -0.116 0.000 1.136 109 L HN 0.802 nan 8.230 nan 0.000 0.466 110 E N 0.000 120.164 120.200 -0.059 0.000 2.725 110 E HA 0.000 4.350 4.350 0.000 0.000 0.291 110 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 110 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440