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 2fjh_1_V DATA FIRST_RESID 12 DATA SEQUENCE HEVVKFMDVY QRSYcHPIET LVDIFQEYPD EIEYIFKPSC VPLMRcGGCc DATA SEQUENCE NDEGLEcVPT EESNITMQIM RIKPHQGQHI GEMSFLQHNK cEcRPKKD 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.335 175.328 0.012 0.000 0.993 12 H CA 0.000 56.054 56.048 0.010 0.000 1.023 12 H CB 0.000 29.768 29.762 0.009 0.000 1.292 13 E N 2.195 122.423 120.200 0.047 0.000 2.156 13 E HA 0.406 4.756 4.350 0.000 0.000 0.279 13 E C -0.064 176.563 176.600 0.046 0.000 0.965 13 E CA -0.791 55.629 56.400 0.034 0.000 0.789 13 E CB 1.853 31.556 29.700 0.004 0.000 1.098 13 E HN 0.149 nan 8.360 nan 0.000 0.397 14 V N 3.518 123.460 119.914 0.048 0.000 2.811 14 V HA 0.082 4.202 4.120 0.000 0.000 0.302 14 V C 0.361 176.483 176.094 0.047 0.000 1.063 14 V CA -0.606 61.725 62.300 0.051 0.000 1.088 14 V CB 1.126 32.980 31.823 0.052 0.000 0.982 14 V HN 0.417 nan 8.190 nan 0.000 0.485 15 V N 3.582 123.528 119.914 0.052 0.000 2.432 15 V HA 0.282 4.402 4.120 0.000 0.000 0.275 15 V C 0.345 176.481 176.094 0.068 0.000 1.043 15 V CA -0.740 61.590 62.300 0.049 0.000 0.925 15 V CB 1.132 32.982 31.823 0.044 0.000 0.985 15 V HN 0.828 nan 8.190 nan 0.000 0.466 16 K N 2.545 122.983 120.400 0.062 0.000 2.326 16 K HA 0.177 4.497 4.320 0.000 0.000 0.275 16 K C 0.633 177.306 176.600 0.121 0.000 1.018 16 K CA -0.146 56.196 56.287 0.092 0.000 0.962 16 K CB 0.317 32.857 32.500 0.066 0.000 0.953 16 K HN 0.537 nan 8.250 nan 0.000 0.475 17 F N 3.739 123.711 119.950 0.037 0.000 2.087 17 F HA -0.335 4.192 4.527 0.000 0.000 0.299 17 F C 1.823 177.667 175.800 0.073 0.000 1.100 17 F CA 1.973 60.008 58.000 0.057 0.000 1.226 17 F CB -0.136 38.889 39.000 0.041 0.000 0.983 17 F HN 0.668 nan 8.300 nan 0.000 0.479 18 M N 0.118 119.675 119.600 -0.071 0.000 2.106 18 M HA -0.264 4.216 4.480 0.000 0.000 0.259 18 M C 1.639 177.850 176.300 -0.148 0.000 1.068 18 M CA 2.337 57.520 55.300 -0.196 0.000 1.100 18 M CB -0.497 32.074 32.600 -0.049 0.000 1.351 18 M HN 0.150 nan 8.290 nan 0.000 0.404 19 D N -0.394 119.966 120.400 -0.066 0.000 2.149 19 D HA -0.105 4.535 4.640 0.000 0.000 0.201 19 D C 2.003 178.280 176.300 -0.037 0.000 0.972 19 D CA 1.415 55.393 54.000 -0.037 0.000 0.835 19 D CB -0.326 40.467 40.800 -0.011 0.000 0.966 19 D HN 0.324 nan 8.370 nan 0.000 0.476 20 V N 0.611 120.497 119.914 -0.046 0.000 2.343 20 V HA -0.264 3.856 4.120 0.000 0.000 0.247 20 V C 2.281 178.343 176.094 -0.052 0.000 1.051 20 V CA 1.301 63.582 62.300 -0.032 0.000 1.036 20 V CB -0.971 30.846 31.823 -0.008 0.000 0.654 20 V HN 0.109 nan 8.190 nan 0.000 0.451 21 Y N 0.903 121.029 120.300 -0.289 0.000 2.145 21 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 21 Y C 2.897 178.725 175.900 -0.120 0.000 1.145 21 Y CA 2.278 60.210 58.100 -0.280 0.000 1.148 21 Y CB -0.365 37.755 38.460 -0.567 0.000 0.981 21 Y HN 0.137 nan 8.280 nan 0.000 0.507 22 Q N 0.875 120.743 119.800 0.113 0.000 2.061 22 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 22 Q C 2.251 178.256 176.000 0.008 0.000 0.984 22 Q CA 1.988 57.827 55.803 0.059 0.000 0.846 22 Q CB -0.280 28.458 28.738 -0.000 0.000 0.902 22 Q HN 0.528 nan 8.270 nan 0.000 0.421 23 R N -0.167 120.321 120.500 -0.019 0.000 2.235 23 R HA -0.029 4.311 4.340 0.000 0.000 0.213 23 R C 2.035 178.333 176.300 -0.004 0.000 1.059 23 R CA 1.156 57.228 56.100 -0.047 0.000 0.997 23 R CB 0.106 30.388 30.300 -0.030 0.000 0.884 23 R HN 0.254 nan 8.270 nan 0.000 0.462 24 S N -1.700 114.016 115.700 0.027 0.000 2.559 24 S HA 0.048 4.518 4.470 0.000 0.000 0.226 24 S C 0.147 174.794 174.600 0.077 0.000 1.000 24 S CA -0.699 57.541 58.200 0.067 0.000 0.948 24 S CB 0.001 63.198 63.200 -0.004 0.000 0.870 24 S HN 0.224 nan 8.310 nan 0.000 0.497 25 Y N 2.630 122.889 120.300 -0.067 0.000 2.610 25 Y HA 0.223 4.774 4.550 0.000 0.000 0.332 25 Y C 0.958 176.927 175.900 0.115 0.000 1.201 25 Y CA -0.823 57.238 58.100 -0.064 0.000 1.465 25 Y CB 0.193 38.601 38.460 -0.086 0.000 1.283 25 Y HN 0.419 nan 8.280 nan 0.000 0.563 26 c N 9.737 128.064 118.600 -0.454 0.000 1.461 26 c HA -0.040 4.530 4.570 0.000 0.000 0.458 26 c C -0.148 173.965 174.090 0.038 0.000 1.473 26 c CA 0.975 57.124 56.329 -0.301 0.000 1.643 26 c CB -2.538 39.654 42.510 -0.530 0.000 3.017 26 c HN 0.987 nan 8.230 nan 0.000 0.581 27 H N 3.662 122.698 119.070 -0.057 0.000 2.967 27 H HA 0.547 5.103 4.556 0.000 0.000 0.318 27 H C -3.446 171.889 175.328 0.011 0.000 1.375 27 H CA -1.957 54.094 56.048 0.004 0.000 1.132 27 H CB 0.837 30.618 29.762 0.032 0.000 1.848 27 H HN 0.279 nan 8.280 nan 0.000 0.524 28 P HA 0.371 nan 4.420 nan 0.000 0.282 28 P C -0.490 176.801 177.300 -0.014 0.000 1.262 28 P CA -0.180 62.927 63.100 0.013 0.000 0.773 28 P CB 0.775 32.526 31.700 0.085 0.000 0.879 29 I N 0.909 121.409 120.570 -0.116 0.000 2.647 29 I HA 0.297 4.467 4.170 0.000 0.000 0.295 29 I C -0.071 176.008 176.117 -0.064 0.000 1.078 29 I CA -1.227 60.024 61.300 -0.081 0.000 1.048 29 I CB 2.003 39.880 38.000 -0.206 0.000 1.239 29 I HN 0.196 nan 8.210 nan 0.000 0.421 30 E N 4.321 124.503 120.200 -0.031 0.000 2.493 30 E HA 0.087 4.437 4.350 0.000 0.000 0.255 30 E C -1.151 175.412 176.600 -0.063 0.000 0.999 30 E CA 0.496 56.868 56.400 -0.047 0.000 0.934 30 E CB 0.557 30.238 29.700 -0.031 0.000 0.940 30 E HN 0.530 nan 8.360 nan 0.000 0.473 31 T N 5.229 119.732 114.554 -0.084 0.000 2.841 31 T HA 0.310 4.660 4.350 0.000 0.000 0.285 31 T C -0.276 174.369 174.700 -0.091 0.000 0.991 31 T CA -0.646 61.403 62.100 -0.086 0.000 0.966 31 T CB 0.617 69.424 68.868 -0.102 0.000 0.962 31 T HN 0.374 nan 8.240 nan 0.000 0.438 32 L N 3.702 124.881 121.223 -0.074 0.000 2.342 32 L HA 0.415 4.755 4.340 0.000 0.000 0.285 32 L C -0.225 176.604 176.870 -0.069 0.000 1.095 32 L CA -0.548 54.246 54.840 -0.077 0.000 0.843 32 L CB 0.305 42.330 42.059 -0.056 0.000 1.201 32 L HN 0.315 nan 8.230 nan 0.000 0.445 33 V N 2.486 122.346 119.914 -0.090 0.000 2.483 33 V HA 0.226 4.346 4.120 0.000 0.000 0.295 33 V C 0.055 176.130 176.094 -0.030 0.000 1.035 33 V CA -0.898 61.369 62.300 -0.056 0.000 0.896 33 V CB 1.877 33.661 31.823 -0.065 0.000 0.986 33 V HN 0.553 nan 8.190 nan 0.000 0.447 34 D N 3.352 123.767 120.400 0.025 0.000 2.390 34 D HA 0.212 4.852 4.640 0.000 0.000 0.249 34 D C 1.256 177.623 176.300 0.111 0.000 1.144 34 D CA 0.082 54.126 54.000 0.074 0.000 0.880 34 D CB 1.736 42.603 40.800 0.111 0.000 1.182 34 D HN 0.378 nan 8.370 nan 0.000 0.451 35 I N 1.467 122.085 120.570 0.080 0.000 2.394 35 I HA -0.247 3.923 4.170 0.000 0.000 0.251 35 I C 2.094 178.249 176.117 0.063 0.000 1.136 35 I CA 0.572 61.878 61.300 0.011 0.000 1.425 35 I CB -0.147 37.654 38.000 -0.332 0.000 1.079 35 I HN 0.316 nan 8.210 nan 0.000 0.425 36 F N 1.863 121.868 119.950 0.090 0.000 2.161 36 F HA -0.273 4.254 4.527 0.000 0.000 0.300 36 F C 2.618 178.500 175.800 0.137 0.000 1.089 36 F CA 1.747 59.855 58.000 0.181 0.000 1.282 36 F CB -0.341 38.773 39.000 0.189 0.000 1.010 36 F HN 0.024 nan 8.300 nan 0.000 0.485 37 Q N 0.143 120.151 119.800 0.347 0.000 2.050 37 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 37 Q C 2.230 178.331 176.000 0.169 0.000 0.980 37 Q CA 1.896 57.831 55.803 0.220 0.000 0.840 37 Q CB -0.285 28.534 28.738 0.135 0.000 0.898 37 Q HN 0.266 nan 8.270 nan 0.000 0.424 38 E N -1.099 119.206 120.200 0.176 0.000 2.204 38 E HA -0.115 4.235 4.350 0.000 0.000 0.194 38 E C -0.062 176.525 176.600 -0.021 0.000 0.989 38 E CA 0.869 57.341 56.400 0.120 0.000 0.824 38 E CB 0.217 30.092 29.700 0.292 0.000 0.756 38 E HN 0.409 nan 8.360 nan 0.000 0.477 39 Y N 0.216 120.483 120.300 -0.056 0.000 2.511 39 Y HA 0.172 4.722 4.550 0.000 0.000 0.356 39 Y C -1.692 174.176 175.900 -0.054 0.000 1.002 39 Y CA -1.547 56.491 58.100 -0.103 0.000 1.127 39 Y CB 1.455 39.774 38.460 -0.234 0.000 1.137 39 Y HN -0.013 nan 8.280 nan 0.000 0.652 40 P HA -0.035 nan 4.420 nan 0.000 0.245 40 P C 0.248 177.645 177.300 0.162 0.000 1.212 40 P CA 1.002 64.234 63.100 0.220 0.000 0.774 40 P CB 0.589 32.414 31.700 0.209 0.000 0.999 41 D N 0.164 120.621 120.400 0.096 0.000 2.348 41 D HA -0.011 4.629 4.640 0.000 0.000 0.211 41 D C 0.496 176.850 176.300 0.091 0.000 0.998 41 D CA 0.608 54.664 54.000 0.094 0.000 0.873 41 D CB 0.114 40.957 40.800 0.073 0.000 0.925 41 D HN 0.331 nan 8.370 nan 0.000 0.524 42 E N 1.351 121.590 120.200 0.065 0.000 1.932 42 E HA 0.133 4.484 4.350 0.000 0.000 0.259 42 E C 1.173 177.681 176.600 -0.152 0.000 1.099 42 E CA -0.111 56.355 56.400 0.109 0.000 0.970 42 E CB 0.432 30.324 29.700 0.319 0.000 1.143 42 E HN 0.367 nan 8.360 nan 0.000 0.441 43 I N -0.138 120.425 120.570 -0.013 0.000 2.585 43 I HA -0.168 4.002 4.170 0.000 0.000 0.254 43 I C 2.264 178.414 176.117 0.055 0.000 1.129 43 I CA 0.389 61.774 61.300 0.141 0.000 1.455 43 I CB -0.379 37.742 38.000 0.202 0.000 1.111 43 I HN 0.132 nan 8.210 nan 0.000 0.433 44 E N 1.979 122.123 120.200 -0.094 0.000 2.204 44 E HA -0.175 4.175 4.350 0.000 0.000 0.195 44 E C 0.093 176.504 176.600 -0.315 0.000 0.990 44 E CA 0.939 57.199 56.400 -0.232 0.000 0.821 44 E CB -0.727 28.754 29.700 -0.365 0.000 0.750 44 E HN 0.544 nan 8.360 nan 0.000 0.477 45 Y N 0.269 120.417 120.300 -0.254 0.000 2.301 45 Y HA 0.396 4.946 4.550 0.000 0.000 0.325 45 Y C 0.487 176.120 175.900 -0.445 0.000 1.203 45 Y CA -0.906 56.933 58.100 -0.435 0.000 1.255 45 Y CB 0.872 38.859 38.460 -0.788 0.000 1.232 45 Y HN -0.174 nan 8.280 nan 0.000 0.501 46 I N 2.770 123.222 120.570 -0.196 0.000 2.377 46 I HA 0.272 4.442 4.170 0.000 0.000 0.293 46 I C -0.840 175.122 176.117 -0.258 0.000 0.987 46 I CA -0.208 61.011 61.300 -0.135 0.000 1.185 46 I CB 0.572 38.563 38.000 -0.014 0.000 1.341 46 I HN 0.341 nan 8.210 nan 0.000 0.455 47 F N 4.705 124.693 119.950 0.062 0.000 2.440 47 F HA 0.651 5.178 4.527 0.000 0.000 0.328 47 F C 0.150 175.962 175.800 0.019 0.000 1.070 47 F CA -0.780 57.225 58.000 0.009 0.000 1.011 47 F CB 1.359 40.349 39.000 -0.016 0.000 1.226 47 F HN 0.204 nan 8.300 nan 0.000 0.491 48 K N 3.450 123.979 120.400 0.215 0.000 2.695 48 K HA 0.349 4.669 4.320 0.000 0.000 0.255 48 K C -3.000 173.645 176.600 0.075 0.000 1.016 48 K CA -1.683 54.669 56.287 0.108 0.000 0.928 48 K CB 1.336 33.876 32.500 0.066 0.000 1.235 48 K HN 0.126 nan 8.250 nan 0.000 0.467 49 P HA 0.056 nan 4.420 nan 0.000 0.272 49 P C 0.002 177.352 177.300 0.083 0.000 1.230 49 P CA -0.248 62.880 63.100 0.047 0.000 0.788 49 P CB 1.150 32.852 31.700 0.004 0.000 0.949 50 S N -0.143 115.613 115.700 0.093 0.000 2.419 50 S HA -0.085 4.385 4.470 0.000 0.000 0.235 50 S C 1.220 175.865 174.600 0.074 0.000 1.019 50 S CA 0.968 59.246 58.200 0.130 0.000 0.982 50 S CB -0.948 62.317 63.200 0.107 0.000 0.789 50 S HN 0.816 nan 8.310 nan 0.000 0.490 51 C N -0.097 119.208 119.300 0.008 0.000 3.171 51 C HA 0.926 5.386 4.460 0.000 0.000 0.308 51 C C -0.694 174.218 174.990 -0.129 0.000 1.334 51 C CA -1.060 57.928 59.018 -0.050 0.000 1.473 51 C CB 1.240 28.962 27.740 -0.030 0.000 1.866 51 C HN 0.341 nan 8.230 nan 0.000 0.465 52 V N -2.410 117.369 119.914 -0.224 0.000 2.962 52 V HA 0.912 5.032 4.120 0.000 0.000 0.313 52 V C -2.984 172.949 176.094 -0.269 0.000 1.099 52 V CA -1.950 60.156 62.300 -0.322 0.000 0.971 52 V CB 1.862 33.281 31.823 -0.674 0.000 1.028 52 V HN 0.917 nan 8.190 nan 0.000 0.430 53 P HA 0.594 nan 4.420 nan 0.000 0.287 53 P C -1.190 176.000 177.300 -0.183 0.000 1.281 53 P CA -0.198 62.804 63.100 -0.163 0.000 0.781 53 P CB 1.184 32.816 31.700 -0.114 0.000 0.903 54 L N 3.219 124.345 121.223 -0.160 0.000 2.422 54 L HA 0.490 4.830 4.340 0.000 0.000 0.264 54 L C 0.302 177.099 176.870 -0.121 0.000 0.984 54 L CA -1.210 53.542 54.840 -0.147 0.000 0.819 54 L CB 2.021 43.978 42.059 -0.170 0.000 1.330 54 L HN 0.145 nan 8.230 nan 0.000 0.410 55 M N 3.541 123.085 119.600 -0.093 0.000 2.350 55 M HA 0.270 4.750 4.480 0.000 0.000 0.338 55 M C -0.307 175.905 176.300 -0.146 0.000 1.559 55 M CA 0.618 55.874 55.300 -0.073 0.000 1.217 55 M CB -0.522 32.068 32.600 -0.017 0.000 1.808 55 M HN 0.446 nan 8.290 nan 0.000 0.458 56 R N 1.280 121.676 120.500 -0.173 0.000 2.771 56 R HA 0.455 4.795 4.340 0.000 0.000 0.274 56 R C -0.973 175.292 176.300 -0.057 0.000 0.987 56 R CA -0.640 55.276 56.100 -0.307 0.000 0.908 56 R CB 1.937 32.028 30.300 -0.349 0.000 1.213 56 R HN 0.617 nan 8.270 nan 0.000 0.468 57 c N 1.166 119.895 118.600 0.216 0.000 2.634 57 c HA 0.496 5.066 4.570 0.000 0.000 0.417 57 c C 1.188 175.244 174.090 -0.057 0.000 1.334 57 c CA 0.390 56.772 56.329 0.088 0.000 1.829 57 c CB -0.240 42.349 42.510 0.132 0.000 2.665 57 c HN 0.880 nan 8.230 nan 0.000 0.614 58 G N 0.672 109.370 108.800 -0.170 0.000 2.559 58 G HA2 0.740 4.700 3.960 0.000 0.000 0.291 58 G HA3 0.740 4.700 3.960 0.000 0.000 0.291 58 G C -0.552 174.192 174.900 -0.261 0.000 1.424 58 G CA 0.527 45.505 45.100 -0.203 0.000 0.786 58 G HN 1.773 nan 8.290 nan 0.000 0.485 59 G N -1.918 106.774 108.800 -0.180 0.000 2.660 59 G HA2 0.362 4.322 3.960 0.000 0.000 0.247 59 G HA3 0.362 4.322 3.960 0.000 0.000 0.247 59 G C 0.241 175.051 174.900 -0.149 0.000 1.328 59 G CA 0.204 45.226 45.100 -0.130 0.000 0.884 59 G HN 2.416 nan 8.290 nan 0.000 0.531 60 C N -2.659 116.539 119.300 -0.171 0.000 2.771 60 C HA 0.804 5.264 4.460 0.000 0.000 0.333 60 C C 1.404 176.200 174.990 -0.323 0.000 1.267 60 C CA -0.116 58.786 59.018 -0.192 0.000 1.721 60 C CB 1.124 28.789 27.740 -0.125 0.000 2.222 60 C HN 1.281 nan 8.230 nan 0.000 0.485 61 c N 1.443 119.898 118.600 -0.242 0.000 3.038 61 c HA 0.191 4.761 4.570 0.000 0.000 0.279 61 c C 0.811 174.892 174.090 -0.015 0.000 1.276 61 c CA -0.250 55.953 56.329 -0.211 0.000 1.697 61 c CB -2.011 40.414 42.510 -0.141 0.000 2.032 61 c HN 1.013 nan 8.230 nan 0.000 0.636 62 N N 2.735 121.415 118.700 -0.033 0.000 2.777 62 N HA -0.228 4.512 4.740 0.000 0.000 0.290 62 N C -0.852 174.706 175.510 0.081 0.000 1.040 62 N CA 1.403 54.472 53.050 0.031 0.000 0.819 62 N CB -0.673 37.842 38.487 0.046 0.000 0.952 62 N HN 0.707 nan 8.380 nan 0.000 0.584 63 D N -0.154 120.277 120.400 0.051 0.000 2.301 63 D HA 0.068 4.708 4.640 0.000 0.000 0.187 63 D C 0.388 176.706 176.300 0.030 0.000 1.264 63 D CA -0.423 53.610 54.000 0.055 0.000 0.849 63 D CB 0.995 41.839 40.800 0.073 0.000 1.828 63 D HN 0.006 nan 8.370 nan 0.000 0.526 64 E N 2.067 122.284 120.200 0.027 0.000 2.273 64 E HA -0.054 4.296 4.350 0.000 0.000 0.198 64 E C 1.848 178.455 176.600 0.012 0.000 1.002 64 E CA 1.588 57.998 56.400 0.016 0.000 0.828 64 E CB -0.151 29.560 29.700 0.018 0.000 0.747 64 E HN 0.606 nan 8.360 nan 0.000 0.491 65 G N -1.105 107.705 108.800 0.017 0.000 2.985 65 G HA2 0.166 4.127 3.960 0.000 0.000 0.209 65 G HA3 0.166 4.127 3.960 0.000 0.000 0.209 65 G C 0.297 175.203 174.900 0.010 0.000 1.165 65 G CA -0.140 44.968 45.100 0.014 0.000 0.776 65 G HN 0.107 nan 8.290 nan 0.000 0.541 66 L N 0.218 121.445 121.223 0.007 0.000 2.341 66 L HA 0.584 4.924 4.340 0.000 0.000 0.267 66 L C -0.922 175.933 176.870 -0.024 0.000 1.009 66 L CA -1.059 53.779 54.840 -0.003 0.000 0.819 66 L CB 2.430 44.495 42.059 0.009 0.000 1.323 66 L HN 0.150 nan 8.230 nan 0.000 0.425 67 E N 0.478 120.657 120.200 -0.034 0.000 2.266 67 E HA 0.333 4.683 4.350 0.000 0.000 0.268 67 E C -1.399 175.158 176.600 -0.071 0.000 0.879 67 E CA -0.802 55.568 56.400 -0.051 0.000 0.762 67 E CB 2.197 31.875 29.700 -0.036 0.000 1.199 67 E HN 0.401 nan 8.360 nan 0.000 0.422 68 c N 3.291 121.833 118.600 -0.096 0.000 2.555 68 c HA 0.489 5.059 4.570 0.000 0.000 0.385 68 c C 0.142 174.188 174.090 -0.074 0.000 1.296 68 c CA -0.067 56.195 56.329 -0.112 0.000 1.757 68 c CB -1.548 40.877 42.510 -0.141 0.000 2.445 68 c HN 0.540 nan 8.230 nan 0.000 0.571 69 V N 5.277 125.147 119.914 -0.073 0.000 3.049 69 V HA 0.825 4.945 4.120 0.000 0.000 0.309 69 V C -2.848 173.167 176.094 -0.131 0.000 1.148 69 V CA -2.053 60.196 62.300 -0.085 0.000 0.990 69 V CB 2.201 33.981 31.823 -0.072 0.000 1.039 69 V HN 0.677 nan 8.190 nan 0.000 0.430 70 P HA 0.312 nan 4.420 nan 0.000 0.280 70 P C 0.331 177.510 177.300 -0.202 0.000 1.244 70 P CA 0.240 63.127 63.100 -0.355 0.000 0.784 70 P CB 1.420 32.560 31.700 -0.933 0.000 0.913 71 T N -1.299 113.182 114.554 -0.122 0.000 2.985 71 T HA 0.196 4.546 4.350 0.000 0.000 0.254 71 T C 0.302 174.970 174.700 -0.054 0.000 1.021 71 T CA 0.107 62.164 62.100 -0.072 0.000 0.957 71 T CB 0.321 69.167 68.868 -0.037 0.000 1.047 71 T HN 0.439 nan 8.240 nan 0.000 0.511 72 E N 0.368 120.534 120.200 -0.056 0.000 2.290 72 E HA 0.452 4.802 4.350 0.000 0.000 0.274 72 E C -1.606 174.984 176.600 -0.016 0.000 0.889 72 E CA -0.365 56.019 56.400 -0.027 0.000 0.760 72 E CB 2.290 31.988 29.700 -0.003 0.000 1.206 72 E HN 0.321 nan 8.360 nan 0.000 0.419 73 E N 0.823 121.023 120.200 -0.000 0.000 2.281 73 E HA 0.591 4.941 4.350 0.000 0.000 0.262 73 E C -1.201 175.431 176.600 0.052 0.000 0.933 73 E CA -0.550 55.877 56.400 0.045 0.000 0.809 73 E CB 1.950 31.672 29.700 0.037 0.000 1.242 73 E HN 0.492 nan 8.360 nan 0.000 0.418 74 S N 0.700 116.445 115.700 0.074 0.000 2.643 74 S HA 0.428 4.898 4.470 0.000 0.000 0.270 74 S C -1.201 173.438 174.600 0.065 0.000 1.166 74 S CA -1.033 57.200 58.200 0.055 0.000 0.815 74 S CB 1.312 64.540 63.200 0.047 0.000 1.139 74 S HN 0.475 nan 8.310 nan 0.000 0.472 75 N N 0.067 118.799 118.700 0.053 0.000 2.430 75 N HA 0.658 5.399 4.740 0.000 0.000 0.298 75 N C -1.539 174.013 175.510 0.069 0.000 1.130 75 N CA -0.566 52.521 53.050 0.061 0.000 0.894 75 N CB 1.483 39.996 38.487 0.042 0.000 1.209 75 N HN 0.711 nan 8.380 nan 0.000 0.503 76 I N 0.584 121.215 120.570 0.103 0.000 2.722 76 I HA 0.282 4.452 4.170 0.000 0.000 0.295 76 I C -1.197 175.016 176.117 0.159 0.000 1.161 76 I CA -0.344 61.019 61.300 0.106 0.000 1.032 76 I CB 2.374 40.425 38.000 0.086 0.000 1.244 76 I HN 0.362 nan 8.210 nan 0.000 0.421 77 T N 7.968 122.591 114.554 0.114 0.000 2.812 77 T HA 0.636 4.986 4.350 0.000 0.000 0.282 77 T C -0.562 174.201 174.700 0.107 0.000 0.990 77 T CA -0.496 61.675 62.100 0.118 0.000 0.960 77 T CB 1.307 70.212 68.868 0.062 0.000 0.948 77 T HN 0.441 nan 8.240 nan 0.000 0.438 78 M N 2.204 121.892 119.600 0.146 0.000 2.572 78 M HA 0.437 4.917 4.480 0.000 0.000 0.299 78 M C -0.546 175.789 176.300 0.059 0.000 1.205 78 M CA -1.047 54.306 55.300 0.089 0.000 0.876 78 M CB 2.407 35.049 32.600 0.071 0.000 1.728 78 M HN 0.364 nan 8.290 nan 0.000 0.458 79 Q N 2.435 122.246 119.800 0.018 0.000 2.296 79 Q HA 0.496 4.836 4.340 0.000 0.000 0.262 79 Q C -0.997 175.002 176.000 -0.002 0.000 0.981 79 Q CA 0.053 55.853 55.803 -0.006 0.000 0.905 79 Q CB 1.209 29.932 28.738 -0.025 0.000 1.186 79 Q HN 0.406 nan 8.270 nan 0.000 0.399 80 I N 2.581 123.148 120.570 -0.005 0.000 2.608 80 I HA 0.314 4.484 4.170 0.000 0.000 0.295 80 I C -0.294 175.835 176.117 0.019 0.000 1.049 80 I CA -0.908 60.403 61.300 0.019 0.000 1.063 80 I CB 1.872 39.887 38.000 0.025 0.000 1.248 80 I HN 0.703 nan 8.210 nan 0.000 0.424 81 M N 5.820 125.444 119.600 0.041 0.000 2.084 81 M HA 0.346 4.826 4.480 0.000 0.000 0.351 81 M C -0.397 175.932 176.300 0.049 0.000 1.240 81 M CA -0.203 55.109 55.300 0.021 0.000 1.083 81 M CB 0.440 33.047 32.600 0.012 0.000 1.593 81 M HN 0.452 nan 8.290 nan 0.000 0.463 82 R N 5.326 125.828 120.500 0.004 0.000 2.265 82 R HA 0.563 4.903 4.340 0.000 0.000 0.319 82 R C -1.204 175.101 176.300 0.007 0.000 1.006 82 R CA -0.254 55.779 56.100 -0.111 0.000 0.880 82 R CB 0.966 31.119 30.300 -0.245 0.000 1.077 82 R HN 0.747 nan 8.270 nan 0.000 0.454 83 I N 4.004 124.566 120.570 -0.014 0.000 2.420 83 I HA 0.248 4.418 4.170 0.000 0.000 0.282 83 I C -0.341 175.783 176.117 0.013 0.000 1.019 83 I CA -0.575 60.738 61.300 0.020 0.000 1.130 83 I CB 1.609 39.605 38.000 -0.007 0.000 1.262 83 I HN 0.318 nan 8.210 nan 0.000 0.454 84 K N 7.123 127.535 120.400 0.020 0.000 2.172 84 K HA 0.418 4.738 4.320 0.000 0.000 0.276 84 K C -2.455 174.097 176.600 -0.080 0.000 1.013 84 K CA -1.516 54.717 56.287 -0.089 0.000 0.913 84 K CB 0.944 33.371 32.500 -0.122 0.000 1.055 84 K HN 0.177 nan 8.250 nan 0.000 0.461 85 P HA 0.009 nan 4.420 nan 0.000 0.271 85 P C -1.284 175.927 177.300 -0.148 0.000 1.216 85 P CA 0.125 63.106 63.100 -0.199 0.000 0.771 85 P CB 0.232 31.765 31.700 -0.278 0.000 0.864 86 H N 1.241 120.298 119.070 -0.021 0.000 2.496 86 H HA -0.210 4.346 4.556 0.000 0.000 0.323 86 H C 0.365 175.681 175.328 -0.020 0.000 1.054 86 H CA 0.301 56.339 56.048 -0.017 0.000 1.095 86 H CB -1.377 28.374 29.762 -0.018 0.000 1.595 86 H HN 0.535 nan 8.280 nan 0.000 0.388 87 Q N -0.326 119.525 119.800 0.086 0.000 1.556 87 Q HA 0.183 4.523 4.340 0.000 0.000 0.148 87 Q C 0.765 176.792 176.000 0.045 0.000 0.780 87 Q CA 0.441 56.272 55.803 0.046 0.000 0.726 87 Q CB 0.706 29.453 28.738 0.014 0.000 1.202 87 Q HN 0.783 nan 8.270 nan 0.000 0.349 88 G N 1.064 109.894 108.800 0.050 0.000 2.752 88 G HA2 -0.285 3.675 3.960 0.000 0.000 0.234 88 G HA3 -0.285 3.675 3.960 0.000 0.000 0.234 88 G C -0.816 174.119 174.900 0.058 0.000 1.367 88 G CA -0.125 45.005 45.100 0.050 0.000 0.879 88 G HN 0.177 nan 8.290 nan 0.000 0.563 89 Q N -0.204 119.634 119.800 0.062 0.000 2.340 89 Q HA 0.659 4.999 4.340 0.000 0.000 0.268 89 Q C -0.159 175.903 176.000 0.104 0.000 1.031 89 Q CA -0.768 55.076 55.803 0.068 0.000 0.804 89 Q CB 2.020 30.778 28.738 0.035 0.000 1.286 89 Q HN 0.761 nan 8.270 nan 0.000 0.448 90 H N 3.250 122.330 119.070 0.016 0.000 2.489 90 H HA 0.454 5.010 4.556 0.000 0.000 0.343 90 H C -1.086 174.238 175.328 -0.005 0.000 1.086 90 H CA -0.756 55.297 56.048 0.008 0.000 1.198 90 H CB 0.994 30.764 29.762 0.014 0.000 1.490 90 H HN 0.697 nan 8.280 nan 0.000 0.504 91 I N 4.897 125.115 120.570 -0.587 0.000 2.312 91 I HA 0.240 4.410 4.170 0.000 0.000 0.291 91 I C 0.783 176.566 176.117 -0.558 0.000 1.031 91 I CA -0.046 61.014 61.300 -0.400 0.000 1.293 91 I CB 0.989 38.847 38.000 -0.237 0.000 1.403 91 I HN 0.608 nan 8.210 nan 0.000 0.484 92 G N 5.204 113.887 108.800 -0.195 0.000 2.685 92 G HA2 0.502 4.462 3.960 0.000 0.000 0.298 92 G HA3 0.502 4.462 3.960 0.000 0.000 0.298 92 G C -1.095 173.793 174.900 -0.020 0.000 1.277 92 G CA -0.531 44.559 45.100 -0.016 0.000 0.986 92 G HN 0.546 nan 8.290 nan 0.000 0.487 93 E N 0.139 120.341 120.200 0.002 0.000 2.200 93 E HA 0.399 4.749 4.350 0.000 0.000 0.283 93 E C -0.391 176.184 176.600 -0.043 0.000 1.015 93 E CA 0.074 56.470 56.400 -0.007 0.000 0.819 93 E CB 1.630 31.334 29.700 0.007 0.000 1.081 93 E HN 0.259 nan 8.360 nan 0.000 0.397 94 M N 1.285 120.851 119.600 -0.057 0.000 2.535 94 M HA 0.379 4.859 4.480 0.000 0.000 0.314 94 M C -0.480 175.732 176.300 -0.147 0.000 1.153 94 M CA -0.635 54.550 55.300 -0.192 0.000 0.924 94 M CB 2.303 34.631 32.600 -0.453 0.000 1.710 94 M HN 0.304 nan 8.290 nan 0.000 0.451 95 S N 1.014 116.552 115.700 -0.269 0.000 2.578 95 S HA 0.844 5.314 4.470 0.000 0.000 0.301 95 S C -1.329 173.009 174.600 -0.436 0.000 1.091 95 S CA -0.579 57.526 58.200 -0.159 0.000 1.032 95 S CB 1.130 64.294 63.200 -0.060 0.000 1.064 95 S HN 0.451 nan 8.310 nan 0.000 0.508 96 F N 1.150 121.127 119.950 0.044 0.000 2.588 96 F HA 0.412 4.939 4.527 0.000 0.000 0.314 96 F C -0.677 175.125 175.800 0.004 0.000 1.134 96 F CA -0.966 57.050 58.000 0.027 0.000 0.961 96 F CB 0.920 39.924 39.000 0.007 0.000 1.239 96 F HN 0.243 nan 8.300 nan 0.000 0.448 97 L N 3.269 124.582 121.223 0.149 0.000 2.456 97 L HA 0.239 4.579 4.340 0.000 0.000 0.272 97 L C -0.100 176.826 176.870 0.093 0.000 1.189 97 L CA 0.333 55.241 54.840 0.114 0.000 0.846 97 L CB 0.374 42.499 42.059 0.110 0.000 1.111 97 L HN 0.611 nan 8.230 nan 0.000 0.475 98 Q N 2.496 122.358 119.800 0.104 0.000 2.433 98 Q HA 0.417 4.757 4.340 0.000 0.000 0.279 98 Q C -1.237 174.898 176.000 0.226 0.000 1.105 98 Q CA -0.759 55.080 55.803 0.060 0.000 0.815 98 Q CB 2.289 31.049 28.738 0.037 0.000 1.403 98 Q HN 0.584 nan 8.270 nan 0.000 0.435 99 H N 0.773 119.847 119.070 0.006 0.000 2.541 99 H HA 0.231 4.787 4.556 0.000 0.000 0.316 99 H C -0.041 175.290 175.328 0.006 0.000 1.043 99 H CA -0.331 55.717 56.048 0.001 0.000 1.232 99 H CB 1.140 30.895 29.762 -0.011 0.000 1.406 99 H HN 0.678 nan 8.280 nan 0.000 0.469 100 N N 1.971 120.740 118.700 0.115 0.000 2.387 100 N HA 0.014 4.754 4.740 0.000 0.000 0.176 100 N C -0.314 175.231 175.510 0.059 0.000 1.022 100 N CA 0.501 53.594 53.050 0.071 0.000 0.883 100 N CB 0.665 39.182 38.487 0.049 0.000 1.019 100 N HN 0.353 nan 8.380 nan 0.000 0.435 101 K N 0.368 120.792 120.400 0.039 0.000 2.422 101 K HA 0.528 4.848 4.320 0.000 0.000 0.251 101 K C -1.524 175.079 176.600 0.005 0.000 0.933 101 K CA -0.623 55.681 56.287 0.028 0.000 0.798 101 K CB 2.605 35.115 32.500 0.016 0.000 1.238 101 K HN -0.029 nan 8.250 nan 0.000 0.428 102 c N 1.409 120.023 118.600 0.023 0.000 2.634 102 c HA 0.521 5.091 4.570 0.000 0.000 0.313 102 c C -0.542 173.555 174.090 0.012 0.000 1.198 102 c CA -0.825 55.503 56.329 -0.002 0.000 1.605 102 c CB 1.392 43.907 42.510 0.007 0.000 2.196 102 c HN 0.780 nan 8.230 nan 0.000 0.486 103 E N 0.016 120.208 120.200 -0.013 0.000 2.367 103 E HA 0.342 4.693 4.350 0.000 0.000 0.273 103 E C -1.379 175.204 176.600 -0.030 0.000 0.903 103 E CA -0.517 55.888 56.400 0.010 0.000 0.764 103 E CB 1.897 31.606 29.700 0.016 0.000 1.252 103 E HN 0.622 nan 8.360 nan 0.000 0.446 104 c N 2.313 120.906 118.600 -0.012 0.000 2.464 104 c HA 0.349 4.919 4.570 0.000 0.000 0.370 104 c C 0.342 174.436 174.090 0.007 0.000 1.267 104 c CA -0.231 56.078 56.329 -0.034 0.000 1.781 104 c CB -1.006 41.493 42.510 -0.018 0.000 2.431 104 c HN 0.352 nan 8.230 nan 0.000 0.556 105 R N 3.190 123.683 120.500 -0.011 0.000 2.744 105 R HA 0.390 4.730 4.340 0.000 0.000 0.279 105 R C -2.901 173.397 176.300 -0.003 0.000 0.977 105 R CA -1.806 54.293 56.100 -0.002 0.000 0.906 105 R CB 1.842 32.136 30.300 -0.011 0.000 1.197 105 R HN 0.301 nan 8.270 nan 0.000 0.463 106 P HA -0.026 nan 4.420 nan 0.000 0.261 106 P C -0.691 176.607 177.300 -0.002 0.000 1.183 106 P CA 0.338 63.440 63.100 0.004 0.000 0.761 106 P CB 0.377 32.081 31.700 0.007 0.000 0.785 107 K N 3.065 123.464 120.400 -0.003 0.000 2.414 107 K HA 0.151 4.471 4.320 0.000 0.000 0.272 107 K C 0.480 177.079 176.600 -0.002 0.000 0.993 107 K CA 0.305 56.590 56.287 -0.005 0.000 0.964 107 K CB 0.431 32.929 32.500 -0.004 0.000 0.925 107 K HN 0.325 nan 8.250 nan 0.000 0.487 108 K N 2.448 122.846 120.400 -0.003 0.000 2.513 108 K HA 0.172 4.492 4.320 0.000 0.000 0.251 108 K C -1.389 175.210 176.600 -0.002 0.000 0.939 108 K CA -0.584 55.702 56.287 -0.002 0.000 0.793 108 K CB 1.427 33.926 32.500 -0.003 0.000 1.241 108 K HN 0.575 nan 8.250 nan 0.000 0.431 109 D N 0.000 120.399 120.400 -0.001 0.000 6.856 109 D HA 0.000 4.640 4.640 0.000 0.000 0.175 109 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 109 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683