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 1gd8_1_C DATA FIRST_RESID 14 DATA SEQUENCE SSHRLALYRN QAKSLLTHGR ITTTVPKAKE LRGFVDHLIH LAKRGDLHAR DATA SEQUENCE RLVLRDLQDV KLVRKLFDEI APRYRDRQGG YTRVLKLAER RRGDGAPLAL DATA SEQUENCE VELVE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.297 174.600 -0.505 0.000 1.055 14 S CA 0.000 57.982 58.200 -0.363 0.000 1.107 14 S CB 0.000 62.997 63.200 -0.338 0.000 0.593 15 S N 2.309 117.586 115.700 -0.705 0.000 2.453 15 S HA -0.090 4.380 4.470 0.000 0.000 0.231 15 S C 1.391 175.747 174.600 -0.407 0.000 1.005 15 S CA 1.249 59.154 58.200 -0.492 0.000 0.949 15 S CB -0.783 62.205 63.200 -0.354 0.000 0.774 15 S HN 0.635 nan 8.310 nan 0.000 0.510 16 H N 1.405 120.396 119.070 -0.131 0.000 2.403 16 H HA 0.232 4.789 4.556 0.000 0.000 0.298 16 H C 2.324 177.548 175.328 -0.174 0.000 1.059 16 H CA 1.079 57.058 56.048 -0.114 0.000 1.363 16 H CB -0.432 29.284 29.762 -0.077 0.000 1.410 16 H HN 0.392 nan 8.280 nan 0.000 0.528 17 R N 0.334 120.689 120.500 -0.242 0.000 2.062 17 R HA -0.065 4.275 4.340 0.000 0.000 0.231 17 R C 2.301 178.080 176.300 -0.869 0.000 1.136 17 R CA 0.694 56.515 56.100 -0.465 0.000 0.948 17 R CB -0.036 29.959 30.300 -0.509 0.000 0.845 17 R HN 0.092 nan 8.270 nan 0.000 0.430 18 L N 0.349 121.099 121.223 -0.788 0.000 2.079 18 L HA -0.159 4.181 4.340 0.000 0.000 0.210 18 L C 2.451 179.111 176.870 -0.350 0.000 1.081 18 L CA 1.923 56.343 54.840 -0.701 0.000 0.752 18 L CB -1.468 40.327 42.059 -0.440 0.000 0.896 18 L HN 0.284 nan 8.230 nan 0.000 0.433 19 A N -0.642 122.049 122.820 -0.215 0.000 1.933 19 A HA -0.174 4.146 4.320 0.000 0.000 0.218 19 A C 2.423 180.003 177.584 -0.006 0.000 1.175 19 A CA 1.203 53.199 52.037 -0.068 0.000 0.628 19 A CB -0.490 18.492 19.000 -0.029 0.000 0.814 19 A HN 0.348 nan 8.150 nan 0.000 0.444 20 L N -1.582 119.626 121.223 -0.024 0.000 1.988 20 L HA -0.199 4.141 4.340 0.000 0.000 0.207 20 L C 2.639 179.645 176.870 0.228 0.000 1.071 20 L CA 1.774 56.669 54.840 0.093 0.000 0.744 20 L CB -0.672 41.454 42.059 0.111 0.000 0.893 20 L HN 0.588 nan 8.230 nan 0.000 0.433 21 Y N -0.424 119.884 120.300 0.014 0.000 2.062 21 Y HA -0.429 4.121 4.550 0.000 0.000 0.276 21 Y C 2.932 179.009 175.900 0.295 0.000 1.189 21 Y CA 1.320 59.479 58.100 0.098 0.000 1.130 21 Y CB -0.423 37.856 38.460 -0.301 0.000 0.959 21 Y HN 0.246 nan 8.280 nan 0.000 0.499 22 R N 1.270 121.997 120.500 0.378 0.000 2.083 22 R HA -0.215 4.125 4.340 0.000 0.000 0.237 22 R C 2.150 178.589 176.300 0.232 0.000 1.137 22 R CA 1.890 58.204 56.100 0.357 0.000 0.951 22 R CB -0.472 29.948 30.300 0.201 0.000 0.851 22 R HN 0.487 nan 8.270 nan 0.000 0.434 23 N N 0.325 119.127 118.700 0.170 0.000 2.142 23 N HA -0.224 4.516 4.740 0.000 0.000 0.186 23 N C 1.448 177.033 175.510 0.124 0.000 1.023 23 N CA 1.661 54.785 53.050 0.123 0.000 0.852 23 N CB -0.315 38.232 38.487 0.099 0.000 0.998 23 N HN 0.456 nan 8.380 nan 0.000 0.424 24 Q N 0.341 120.236 119.800 0.158 0.000 2.079 24 Q HA 0.085 4.425 4.340 0.000 0.000 0.200 24 Q C 2.357 178.419 176.000 0.104 0.000 0.974 24 Q CA 1.738 57.621 55.803 0.133 0.000 0.840 24 Q CB -0.208 28.621 28.738 0.153 0.000 0.898 24 Q HN 0.578 nan 8.270 nan 0.000 0.430 25 A N 1.518 124.426 122.820 0.148 0.000 1.933 25 A HA -0.191 4.129 4.320 0.000 0.000 0.218 25 A C 1.934 179.518 177.584 -0.000 0.000 1.175 25 A CA 1.212 53.283 52.037 0.056 0.000 0.628 25 A CB -0.242 18.774 19.000 0.027 0.000 0.814 25 A HN 0.126 nan 8.150 nan 0.000 0.444 26 K N 0.137 120.554 120.400 0.028 0.000 2.032 26 K HA -0.113 4.207 4.320 0.000 0.000 0.209 26 K C 2.325 178.856 176.600 -0.115 0.000 1.048 26 K CA 1.672 57.947 56.287 -0.020 0.000 0.927 26 K CB -0.399 32.111 32.500 0.017 0.000 0.712 26 K HN 0.489 nan 8.250 nan 0.000 0.441 27 S N 1.901 117.536 115.700 -0.108 0.000 2.368 27 S HA -0.117 4.353 4.470 0.000 0.000 0.225 27 S C 1.817 176.214 174.600 -0.338 0.000 1.030 27 S CA 0.787 58.822 58.200 -0.274 0.000 0.999 27 S CB -0.237 62.975 63.200 0.021 0.000 0.844 27 S HN 0.223 nan 8.310 nan 0.000 0.459 28 L N 1.548 122.702 121.223 -0.115 0.000 2.046 28 L HA 0.003 4.343 4.340 0.000 0.000 0.208 28 L C 1.798 178.617 176.870 -0.085 0.000 1.077 28 L CA 1.710 56.514 54.840 -0.060 0.000 0.747 28 L CB -1.014 41.035 42.059 -0.018 0.000 0.896 28 L HN 0.283 nan 8.230 nan 0.000 0.432 29 L N -0.604 120.556 121.223 -0.105 0.000 2.313 29 L HA -0.083 4.257 4.340 0.000 0.000 0.214 29 L C 2.405 179.213 176.870 -0.104 0.000 1.119 29 L CA 1.141 55.931 54.840 -0.083 0.000 0.809 29 L CB -1.636 40.379 42.059 -0.073 0.000 0.933 29 L HN 0.283 nan 8.230 nan 0.000 0.449 30 T N -1.524 112.902 114.554 -0.212 0.000 2.781 30 T HA -0.064 4.286 4.350 0.000 0.000 0.252 30 T C 1.678 176.318 174.700 -0.101 0.000 1.039 30 T CA 0.930 62.902 62.100 -0.212 0.000 1.147 30 T CB -0.108 68.537 68.868 -0.371 0.000 0.865 30 T HN 0.326 nan 8.240 nan 0.000 0.423 31 H N 0.283 119.364 119.070 0.018 0.000 2.544 31 H HA 0.334 4.891 4.556 0.000 0.000 0.269 31 H C 2.082 177.420 175.328 0.018 0.000 0.970 31 H CA 0.559 56.617 56.048 0.017 0.000 1.219 31 H CB -0.371 29.402 29.762 0.019 0.000 1.421 31 H HN 0.574 nan 8.280 nan 0.000 0.555 32 G N 1.372 110.212 108.800 0.067 0.000 2.176 32 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 32 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 32 G C 0.377 175.314 174.900 0.062 0.000 0.979 32 G CA 0.300 45.433 45.100 0.054 0.000 0.641 32 G HN 0.668 nan 8.290 nan 0.000 0.530 33 R N -1.144 119.407 120.500 0.085 0.000 2.663 33 R HA 0.860 5.200 4.340 0.000 0.000 0.267 33 R C -1.645 174.713 176.300 0.098 0.000 1.038 33 R CA -1.169 54.977 56.100 0.077 0.000 0.886 33 R CB 1.609 31.952 30.300 0.071 0.000 1.249 33 R HN 0.470 nan 8.270 nan 0.000 0.463 34 I N 0.959 121.572 120.570 0.072 0.000 2.918 34 I HA 0.453 4.623 4.170 0.000 0.000 0.301 34 I C -1.427 174.723 176.117 0.055 0.000 1.312 34 I CA -0.296 61.051 61.300 0.079 0.000 1.007 34 I CB 3.077 41.121 38.000 0.073 0.000 1.281 34 I HN 0.889 nan 8.210 nan 0.000 0.440 35 T N 4.644 119.230 114.554 0.053 0.000 2.848 35 T HA 0.808 5.158 4.350 0.000 0.000 0.285 35 T C -0.463 174.262 174.700 0.040 0.000 0.995 35 T CA -0.323 61.801 62.100 0.039 0.000 0.970 35 T CB 1.881 70.769 68.868 0.033 0.000 0.976 35 T HN 0.722 nan 8.240 nan 0.000 0.441 36 T N 0.461 115.035 114.554 0.034 0.000 2.645 36 T HA 0.541 4.891 4.350 0.000 0.000 0.300 36 T C 0.115 174.832 174.700 0.028 0.000 1.210 36 T CA -0.986 61.136 62.100 0.036 0.000 1.034 36 T CB 0.951 69.846 68.868 0.044 0.000 1.537 36 T HN 0.746 nan 8.240 nan 0.000 0.492 37 T N -0.395 114.177 114.554 0.030 0.000 2.856 37 T HA 0.247 4.597 4.350 0.000 0.000 0.306 37 T C 1.567 176.279 174.700 0.021 0.000 1.062 37 T CA -0.257 61.858 62.100 0.025 0.000 1.083 37 T CB 0.187 69.072 68.868 0.028 0.000 0.984 37 T HN 0.344 nan 8.240 nan 0.000 0.542 38 V N 2.508 122.431 119.914 0.016 0.000 2.343 38 V HA -0.044 4.076 4.120 0.000 0.000 0.247 38 V C -0.456 175.644 176.094 0.009 0.000 1.051 38 V CA 1.417 63.723 62.300 0.010 0.000 1.036 38 V CB -1.996 29.832 31.823 0.008 0.000 0.654 38 V HN 0.723 nan 8.190 nan 0.000 0.451 39 P HA -0.107 nan 4.420 nan 0.000 0.214 39 P C 1.587 178.897 177.300 0.017 0.000 1.162 39 P CA 1.211 64.320 63.100 0.016 0.000 0.879 39 P CB -0.116 31.599 31.700 0.025 0.000 0.786 40 K N -0.188 120.230 120.400 0.031 0.000 2.152 40 K HA -0.071 4.249 4.320 0.000 0.000 0.206 40 K C 2.044 178.646 176.600 0.003 0.000 1.048 40 K CA 1.692 58.003 56.287 0.039 0.000 0.933 40 K CB -1.420 31.116 32.500 0.060 0.000 0.721 40 K HN 0.105 nan 8.250 nan 0.000 0.447 41 A N 1.666 124.487 122.820 0.003 0.000 1.930 41 A HA -0.149 4.171 4.320 0.000 0.000 0.217 41 A C 2.104 179.672 177.584 -0.028 0.000 1.175 41 A CA 1.416 53.449 52.037 -0.007 0.000 0.627 41 A CB -0.246 18.755 19.000 0.003 0.000 0.815 41 A HN 0.286 nan 8.150 nan 0.000 0.443 42 K N -0.103 120.281 120.400 -0.027 0.000 2.026 42 K HA -0.148 4.172 4.320 0.000 0.000 0.208 42 K C 1.953 178.512 176.600 -0.069 0.000 1.048 42 K CA 1.650 57.916 56.287 -0.036 0.000 0.929 42 K CB -0.216 32.271 32.500 -0.022 0.000 0.713 42 K HN 0.600 nan 8.250 nan 0.000 0.439 43 E N 1.001 121.139 120.200 -0.104 0.000 2.077 43 E HA -0.178 4.173 4.350 0.000 0.000 0.193 43 E C 2.100 178.467 176.600 -0.387 0.000 0.989 43 E CA 0.785 57.041 56.400 -0.241 0.000 0.800 43 E CB -0.060 29.483 29.700 -0.262 0.000 0.746 43 E HN 0.227 nan 8.360 nan 0.000 0.452 44 L N 0.882 121.946 121.223 -0.265 0.000 2.027 44 L HA -0.199 4.142 4.340 0.000 0.000 0.206 44 L C 2.813 179.654 176.870 -0.048 0.000 1.074 44 L CA 1.353 56.106 54.840 -0.146 0.000 0.745 44 L CB -0.229 41.805 42.059 -0.041 0.000 0.898 44 L HN 0.084 nan 8.230 nan 0.000 0.433 45 R N -0.169 120.303 120.500 -0.046 0.000 2.103 45 R HA -0.187 4.153 4.340 0.000 0.000 0.242 45 R C 2.052 178.350 176.300 -0.002 0.000 1.142 45 R CA 1.902 57.988 56.100 -0.024 0.000 0.960 45 R CB -0.704 29.579 30.300 -0.029 0.000 0.858 45 R HN 0.420 nan 8.270 nan 0.000 0.439 46 G N -0.070 108.726 108.800 -0.007 0.000 2.408 46 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 46 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 46 G C 1.214 176.196 174.900 0.136 0.000 1.150 46 G CA 0.490 45.610 45.100 0.033 0.000 0.776 46 G HN 0.406 nan 8.290 nan 0.000 0.542 47 F N 1.748 121.654 119.950 -0.074 0.000 2.146 47 F HA -0.046 4.481 4.527 0.000 0.000 0.298 47 F C 2.575 178.450 175.800 0.124 0.000 1.096 47 F CA 0.976 58.995 58.000 0.031 0.000 1.275 47 F CB -0.538 38.412 39.000 -0.084 0.000 1.008 47 F HN 0.019 nan 8.300 nan 0.000 0.480 48 V N 0.474 120.301 119.914 -0.146 0.000 2.307 48 V HA -0.259 3.861 4.120 0.000 0.000 0.245 48 V C 2.166 178.199 176.094 -0.102 0.000 1.045 48 V CA 2.088 64.234 62.300 -0.258 0.000 1.024 48 V CB -0.851 30.883 31.823 -0.148 0.000 0.651 48 V HN 0.160 nan 8.190 nan 0.000 0.449 49 D N -0.529 119.896 120.400 0.042 0.000 2.182 49 D HA -0.213 4.427 4.640 0.000 0.000 0.201 49 D C 2.025 178.433 176.300 0.181 0.000 0.986 49 D CA 1.857 55.969 54.000 0.186 0.000 0.847 49 D CB -0.333 40.566 40.800 0.166 0.000 0.942 49 D HN 0.738 nan 8.370 nan 0.000 0.467 50 H N 0.293 119.394 119.070 0.053 0.000 2.357 50 H HA 0.021 4.577 4.556 0.000 0.000 0.301 50 H C 2.028 177.383 175.328 0.045 0.000 1.082 50 H CA 1.255 57.349 56.048 0.076 0.000 1.342 50 H CB -0.443 29.404 29.762 0.140 0.000 1.389 50 H HN 0.096 nan 8.280 nan 0.000 0.511 51 L N -0.242 120.771 121.223 -0.350 0.000 2.109 51 L HA -0.066 4.274 4.340 0.000 0.000 0.207 51 L C 2.481 179.141 176.870 -0.350 0.000 1.086 51 L CA 1.033 55.608 54.840 -0.440 0.000 0.760 51 L CB -0.281 41.525 42.059 -0.422 0.000 0.910 51 L HN 0.340 nan 8.230 nan 0.000 0.437 52 I N -0.939 119.438 120.570 -0.323 0.000 2.394 52 I HA -0.308 3.862 4.170 0.000 0.000 0.251 52 I C 2.647 178.479 176.117 -0.475 0.000 1.136 52 I CA 0.982 62.004 61.300 -0.462 0.000 1.425 52 I CB -0.517 37.075 38.000 -0.680 0.000 1.079 52 I HN 0.381 nan 8.210 nan 0.000 0.425 53 H N 1.684 120.544 119.070 -0.351 0.000 2.353 53 H HA -0.131 4.425 4.556 0.000 0.000 0.300 53 H C 2.244 177.467 175.328 -0.176 0.000 1.090 53 H CA 1.593 57.540 56.048 -0.169 0.000 1.327 53 H CB 0.115 29.894 29.762 0.028 0.000 1.383 53 H HN 0.292 nan 8.280 nan 0.000 0.508 54 L N 0.128 121.238 121.223 -0.188 0.000 2.109 54 L HA -0.056 4.284 4.340 0.000 0.000 0.207 54 L C 3.106 179.767 176.870 -0.347 0.000 1.086 54 L CA 0.768 55.496 54.840 -0.188 0.000 0.760 54 L CB -0.512 41.491 42.059 -0.094 0.000 0.910 54 L HN 0.245 nan 8.230 nan 0.000 0.437 55 A N 0.285 122.740 122.820 -0.608 0.000 1.972 55 A HA -0.178 4.142 4.320 0.000 0.000 0.219 55 A C 2.327 179.503 177.584 -0.680 0.000 1.169 55 A CA 1.397 52.734 52.037 -1.167 0.000 0.635 55 A CB -0.251 18.127 19.000 -1.038 0.000 0.810 55 A HN 0.310 nan 8.150 nan 0.000 0.446 56 K N -0.820 119.309 120.400 -0.452 0.000 2.103 56 K HA -0.056 4.264 4.320 0.000 0.000 0.204 56 K C 2.189 178.660 176.600 -0.215 0.000 1.052 56 K CA 1.030 57.141 56.287 -0.293 0.000 0.945 56 K CB -0.129 32.217 32.500 -0.258 0.000 0.722 56 K HN 0.384 nan 8.250 nan 0.000 0.443 57 R N 0.844 121.197 120.500 -0.246 0.000 2.189 57 R HA -0.056 4.284 4.340 0.000 0.000 0.223 57 R C 0.594 176.880 176.300 -0.024 0.000 1.092 57 R CA 0.652 56.670 56.100 -0.137 0.000 0.989 57 R CB -0.339 29.876 30.300 -0.142 0.000 0.876 57 R HN 0.314 nan 8.270 nan 0.000 0.457 58 G N 3.117 111.916 108.800 -0.002 0.000 2.293 58 G HA2 -0.272 3.688 3.960 0.000 0.000 0.271 58 G HA3 -0.272 3.688 3.960 0.000 0.000 0.271 58 G C -0.554 174.478 174.900 0.219 0.000 0.857 58 G CA 1.102 46.350 45.100 0.247 0.000 1.221 58 G HN 0.635 nan 8.290 nan 0.000 0.445 59 D N -0.640 119.876 120.400 0.193 0.000 2.497 59 D HA 0.401 5.041 4.640 0.000 0.000 0.243 59 D C 1.859 178.177 176.300 0.030 0.000 1.039 59 D CA -0.639 53.414 54.000 0.089 0.000 1.052 59 D CB 0.476 41.328 40.800 0.087 0.000 1.344 59 D HN 0.160 nan 8.370 nan 0.000 0.553 60 L N -0.611 120.568 121.223 -0.074 0.000 2.021 60 L HA -0.252 4.088 4.340 0.000 0.000 0.215 60 L C 2.394 179.164 176.870 -0.167 0.000 1.074 60 L CA 1.267 55.996 54.840 -0.186 0.000 0.760 60 L CB -1.309 40.565 42.059 -0.309 0.000 0.889 60 L HN 0.394 nan 8.230 nan 0.000 0.433 61 H N 0.525 119.608 119.070 0.023 0.000 2.357 61 H HA 0.026 4.582 4.556 0.000 0.000 0.301 61 H C 2.484 177.851 175.328 0.064 0.000 1.082 61 H CA 1.504 57.575 56.048 0.038 0.000 1.342 61 H CB -0.148 29.640 29.762 0.042 0.000 1.389 61 H HN 0.450 nan 8.280 nan 0.000 0.511 62 A N 1.258 124.207 122.820 0.214 0.000 1.902 62 A HA -0.198 4.122 4.320 0.000 0.000 0.217 62 A C 2.501 180.240 177.584 0.258 0.000 1.181 62 A CA 1.709 53.874 52.037 0.213 0.000 0.623 62 A CB -0.494 18.633 19.000 0.211 0.000 0.818 62 A HN 0.295 nan 8.150 nan 0.000 0.443 63 R N -0.266 120.343 120.500 0.182 0.000 2.105 63 R HA -0.153 4.187 4.340 0.000 0.000 0.239 63 R C 2.363 178.649 176.300 -0.023 0.000 1.135 63 R CA 1.888 57.938 56.100 -0.083 0.000 0.967 63 R CB -0.318 29.730 30.300 -0.421 0.000 0.861 63 R HN 0.584 nan 8.270 nan 0.000 0.442 64 R N -0.315 120.196 120.500 0.018 0.000 2.066 64 R HA -0.074 4.266 4.340 0.000 0.000 0.232 64 R C 1.694 178.040 176.300 0.077 0.000 1.131 64 R CA 1.256 57.376 56.100 0.034 0.000 0.955 64 R CB -0.130 30.200 30.300 0.050 0.000 0.851 64 R HN 0.207 nan 8.270 nan 0.000 0.432 65 L N 0.718 122.010 121.223 0.115 0.000 2.141 65 L HA -0.079 4.261 4.340 0.000 0.000 0.209 65 L C 2.419 179.375 176.870 0.142 0.000 1.094 65 L CA 1.028 55.948 54.840 0.132 0.000 0.763 65 L CB -0.971 41.179 42.059 0.152 0.000 0.908 65 L HN 0.121 nan 8.230 nan 0.000 0.437 66 V N -0.197 119.801 119.914 0.140 0.000 2.343 66 V HA -0.261 3.859 4.120 0.000 0.000 0.247 66 V C 2.548 178.719 176.094 0.129 0.000 1.051 66 V CA 1.259 63.639 62.300 0.134 0.000 1.036 66 V CB -0.242 31.715 31.823 0.223 0.000 0.654 66 V HN 0.346 nan 8.190 nan 0.000 0.451 67 L N -0.192 121.092 121.223 0.101 0.000 2.056 67 L HA -0.172 4.168 4.340 0.000 0.000 0.207 67 L C 2.705 179.624 176.870 0.082 0.000 1.078 67 L CA 1.775 56.658 54.840 0.071 0.000 0.749 67 L CB -0.317 41.759 42.059 0.027 0.000 0.901 67 L HN 0.255 nan 8.230 nan 0.000 0.433 68 R N -0.231 120.321 120.500 0.088 0.000 2.120 68 R HA -0.195 4.145 4.340 0.000 0.000 0.234 68 R C 1.607 177.975 176.300 0.114 0.000 1.123 68 R CA 2.050 58.202 56.100 0.086 0.000 0.975 68 R CB 0.025 30.374 30.300 0.082 0.000 0.866 68 R HN 0.416 nan 8.270 nan 0.000 0.446 69 D N -0.557 119.944 120.400 0.168 0.000 2.162 69 D HA -0.008 4.632 4.640 0.000 0.000 0.205 69 D C -0.298 176.167 176.300 0.275 0.000 0.964 69 D CA 0.725 54.877 54.000 0.254 0.000 0.847 69 D CB 0.292 41.340 40.800 0.413 0.000 0.988 69 D HN 0.021 nan 8.370 nan 0.000 0.480 70 L N 1.880 123.227 121.223 0.208 0.000 2.277 70 L HA 0.218 4.558 4.340 0.000 0.000 0.284 70 L C -0.405 176.528 176.870 0.104 0.000 1.028 70 L CA -0.344 54.592 54.840 0.160 0.000 0.835 70 L CB 1.206 43.326 42.059 0.101 0.000 1.215 70 L HN -0.149 nan 8.230 nan 0.000 0.425 71 Q N 3.065 122.921 119.800 0.093 0.000 2.903 71 Q HA 0.157 4.497 4.340 0.000 0.000 0.295 71 Q C -0.860 175.169 176.000 0.047 0.000 1.157 71 Q CA 0.129 55.970 55.803 0.063 0.000 0.930 71 Q CB -0.413 28.359 28.738 0.056 0.000 1.571 71 Q HN 0.473 nan 8.270 nan 0.000 0.440 72 D N -1.021 119.405 120.400 0.044 0.000 2.764 72 D HA 0.127 4.767 4.640 0.000 0.000 0.227 72 D C 0.710 177.024 176.300 0.023 0.000 1.347 72 D CA -0.381 53.636 54.000 0.030 0.000 0.953 72 D CB 1.552 42.369 40.800 0.029 0.000 1.476 72 D HN -0.128 nan 8.370 nan 0.000 0.585 73 V N 4.535 124.456 119.914 0.011 0.000 2.237 73 V HA -0.230 3.890 4.120 0.000 0.000 0.245 73 V C 2.456 178.551 176.094 0.002 0.000 1.046 73 V CA 1.610 63.909 62.300 -0.001 0.000 1.007 73 V CB -0.671 31.147 31.823 -0.009 0.000 0.638 73 V HN 0.625 nan 8.190 nan 0.000 0.445 74 K N 0.862 121.264 120.400 0.004 0.000 2.113 74 K HA -0.171 4.149 4.320 0.000 0.000 0.208 74 K C 2.100 178.706 176.600 0.011 0.000 1.047 74 K CA 1.646 57.936 56.287 0.005 0.000 0.928 74 K CB -0.964 31.539 32.500 0.005 0.000 0.716 74 K HN 0.412 nan 8.250 nan 0.000 0.446 75 L N 1.044 122.276 121.223 0.014 0.000 2.044 75 L HA -0.114 4.226 4.340 0.000 0.000 0.205 75 L C 2.625 179.522 176.870 0.045 0.000 1.075 75 L CA 0.626 55.475 54.840 0.016 0.000 0.747 75 L CB -0.506 41.558 42.059 0.008 0.000 0.903 75 L HN -0.116 nan 8.230 nan 0.000 0.435 76 V N -0.058 119.894 119.914 0.063 0.000 2.392 76 V HA -0.312 3.808 4.120 0.000 0.000 0.249 76 V C 2.660 178.862 176.094 0.181 0.000 1.059 76 V CA 1.806 64.188 62.300 0.135 0.000 1.051 76 V CB -0.685 31.180 31.823 0.069 0.000 0.658 76 V HN 0.427 nan 8.190 nan 0.000 0.455 77 R N 0.279 120.819 120.500 0.067 0.000 2.066 77 R HA -0.202 4.138 4.340 0.000 0.000 0.232 77 R C 2.466 178.819 176.300 0.089 0.000 1.131 77 R CA 2.044 58.174 56.100 0.050 0.000 0.955 77 R CB -0.277 30.025 30.300 0.003 0.000 0.851 77 R HN 0.525 nan 8.270 nan 0.000 0.432 78 K N 0.598 121.031 120.400 0.054 0.000 2.020 78 K HA -0.201 4.119 4.320 0.000 0.000 0.212 78 K C 2.130 178.746 176.600 0.026 0.000 1.050 78 K CA 1.738 58.041 56.287 0.026 0.000 0.929 78 K CB -0.293 32.209 32.500 0.003 0.000 0.714 78 K HN 0.182 nan 8.250 nan 0.000 0.443 79 L N 0.087 121.334 121.223 0.039 0.000 1.990 79 L HA -0.235 4.105 4.340 0.000 0.000 0.213 79 L C 2.414 179.231 176.870 -0.089 0.000 1.072 79 L CA 1.741 56.555 54.840 -0.044 0.000 0.755 79 L CB -0.389 41.630 42.059 -0.066 0.000 0.889 79 L HN 0.211 nan 8.230 nan 0.000 0.432 80 F N 0.342 120.248 119.950 -0.073 0.000 2.084 80 F HA -0.218 4.309 4.527 0.000 0.000 0.296 80 F C 1.954 177.714 175.800 -0.067 0.000 1.111 80 F CA 1.745 59.702 58.000 -0.071 0.000 1.224 80 F CB -0.503 38.461 39.000 -0.060 0.000 0.991 80 F HN 0.307 nan 8.300 nan 0.000 0.471 81 D N -1.781 118.695 120.400 0.126 0.000 2.368 81 D HA 0.073 4.713 4.640 0.000 0.000 0.218 81 D C 1.210 177.505 176.300 -0.008 0.000 1.112 81 D CA 0.158 54.184 54.000 0.044 0.000 0.834 81 D CB 0.144 40.966 40.800 0.036 0.000 0.953 81 D HN 0.421 nan 8.370 nan 0.000 0.505 82 E N -0.140 120.041 120.200 -0.032 0.000 3.596 82 E HA 0.057 4.407 4.350 0.000 0.000 0.188 82 E C 1.455 177.978 176.600 -0.129 0.000 1.232 82 E CA -0.206 56.153 56.400 -0.067 0.000 1.460 82 E CB 0.242 29.913 29.700 -0.048 0.000 1.513 82 E HN -0.074 nan 8.360 nan 0.000 0.530 83 I N 2.121 122.609 120.570 -0.137 0.000 2.202 83 I HA -0.115 4.055 4.170 0.000 0.000 0.242 83 I C 2.621 178.578 176.117 -0.266 0.000 1.091 83 I CA 1.560 62.734 61.300 -0.209 0.000 1.368 83 I CB -1.617 36.316 38.000 -0.113 0.000 1.058 83 I HN 0.255 nan 8.210 nan 0.000 0.410 84 A N 1.932 124.632 122.820 -0.200 0.000 1.873 84 A HA -0.154 4.166 4.320 0.000 0.000 0.218 84 A C 0.313 177.806 177.584 -0.152 0.000 1.193 84 A CA 2.004 53.923 52.037 -0.196 0.000 0.629 84 A CB -2.157 16.688 19.000 -0.257 0.000 0.826 84 A HN 0.284 nan 8.150 nan 0.000 0.447 85 P HA -0.216 nan 4.420 nan 0.000 0.216 85 P C 1.736 178.960 177.300 -0.127 0.000 1.153 85 P CA 1.640 64.680 63.100 -0.101 0.000 0.858 85 P CB -0.197 31.452 31.700 -0.084 0.000 0.789 86 R N -0.870 119.488 120.500 -0.237 0.000 2.127 86 R HA -0.159 4.181 4.340 0.000 0.000 0.238 86 R C 0.984 177.103 176.300 -0.303 0.000 1.134 86 R CA 1.522 57.411 56.100 -0.350 0.000 0.975 86 R CB -0.472 29.461 30.300 -0.611 0.000 0.865 86 R HN 0.281 nan 8.270 nan 0.000 0.447 87 Y N -1.230 119.059 120.300 -0.019 0.000 2.658 87 Y HA 0.222 4.772 4.550 0.000 0.000 0.276 87 Y C 1.446 177.374 175.900 0.048 0.000 1.167 87 Y CA -0.774 57.352 58.100 0.043 0.000 1.230 87 Y CB 0.548 39.058 38.460 0.082 0.000 1.144 87 Y HN -0.103 nan 8.280 nan 0.000 0.529 88 R N 1.186 121.748 120.500 0.104 0.000 2.193 88 R HA -0.132 4.208 4.340 0.000 0.000 0.229 88 R C 1.564 177.916 176.300 0.085 0.000 1.110 88 R CA 1.722 57.862 56.100 0.067 0.000 0.988 88 R CB -0.277 30.033 30.300 0.017 0.000 0.871 88 R HN 0.543 nan 8.270 nan 0.000 0.458 89 D N -0.256 120.205 120.400 0.102 0.000 2.183 89 D HA -0.076 4.564 4.640 0.000 0.000 0.205 89 D C 0.069 176.429 176.300 0.101 0.000 0.962 89 D CA 0.420 54.471 54.000 0.085 0.000 0.849 89 D CB -0.206 40.636 40.800 0.071 0.000 0.978 89 D HN 0.029 nan 8.370 nan 0.000 0.488 90 R N 0.655 121.251 120.500 0.160 0.000 2.641 90 R HA 0.234 4.574 4.340 0.000 0.000 0.269 90 R C 0.414 176.780 176.300 0.110 0.000 1.074 90 R CA -0.129 56.039 56.100 0.114 0.000 1.133 90 R CB 0.574 30.950 30.300 0.127 0.000 1.029 90 R HN 0.209 nan 8.270 nan 0.000 0.488 91 Q N 0.279 120.074 119.800 -0.008 0.000 2.217 91 Q HA 0.267 4.607 4.340 0.000 0.000 0.340 91 Q C -0.793 175.113 176.000 -0.157 0.000 0.893 91 Q CA -0.130 55.671 55.803 -0.004 0.000 1.142 91 Q CB 0.693 29.435 28.738 0.006 0.000 1.288 91 Q HN 0.971 nan 8.270 nan 0.000 0.426 92 G N -1.329 107.162 108.800 -0.515 0.000 2.347 92 G HA2 0.231 4.191 3.960 0.000 0.000 0.477 92 G HA3 0.231 4.191 3.960 0.000 0.000 0.477 92 G C 0.073 174.405 174.900 -0.946 0.000 1.349 92 G CA -0.184 44.443 45.100 -0.789 0.000 1.000 92 G HN 0.682 nan 8.290 nan 0.000 0.605 93 G N -1.153 107.224 108.800 -0.705 0.000 2.371 93 G HA2 -0.148 3.812 3.960 0.000 0.000 0.299 93 G HA3 -0.148 3.812 3.960 0.000 0.000 0.299 93 G C 0.690 175.299 174.900 -0.484 0.000 1.014 93 G CA 1.490 46.320 45.100 -0.450 0.000 1.097 93 G HN 1.590 nan 8.290 nan 0.000 0.512 94 Y N -0.422 119.711 120.300 -0.279 0.000 2.519 94 Y HA 0.198 4.748 4.550 0.000 0.000 0.287 94 Y C 1.870 177.553 175.900 -0.362 0.000 1.128 94 Y CA 0.959 58.743 58.100 -0.526 0.000 1.282 94 Y CB 0.279 38.355 38.460 -0.641 0.000 1.027 94 Y HN 0.299 nan 8.280 nan 0.000 0.551 95 T N 2.008 116.520 114.554 -0.070 0.000 2.797 95 T HA 0.400 4.750 4.350 0.000 0.000 0.279 95 T C -0.540 174.130 174.700 -0.050 0.000 0.991 95 T CA -0.872 61.203 62.100 -0.042 0.000 0.979 95 T CB 1.888 70.745 68.868 -0.019 0.000 0.943 95 T HN 0.098 nan 8.240 nan 0.000 0.444 96 R N 2.300 122.781 120.500 -0.031 0.000 2.460 96 R HA 0.667 5.007 4.340 0.000 0.000 0.303 96 R C -1.527 174.764 176.300 -0.014 0.000 0.968 96 R CA -0.562 55.522 56.100 -0.026 0.000 0.889 96 R CB 0.897 31.188 30.300 -0.016 0.000 1.123 96 R HN 0.440 nan 8.270 nan 0.000 0.455 97 V N 6.594 126.498 119.914 -0.017 0.000 2.378 97 V HA 0.362 4.482 4.120 0.000 0.000 0.288 97 V C -0.380 175.710 176.094 -0.007 0.000 1.016 97 V CA -0.705 61.589 62.300 -0.010 0.000 0.840 97 V CB 1.518 33.332 31.823 -0.014 0.000 0.994 97 V HN 0.660 nan 8.190 nan 0.000 0.431 98 L N 5.539 126.762 121.223 -0.001 0.000 2.294 98 L HA 0.513 4.853 4.340 0.000 0.000 0.283 98 L C 0.212 177.083 176.870 0.002 0.000 1.015 98 L CA -0.644 54.197 54.840 0.000 0.000 0.831 98 L CB 1.439 43.501 42.059 0.004 0.000 1.217 98 L HN 0.541 nan 8.230 nan 0.000 0.420 99 K N 4.583 124.983 120.400 0.001 0.000 2.412 99 K HA 0.403 4.723 4.320 0.000 0.000 0.281 99 K C -0.680 175.923 176.600 0.004 0.000 1.027 99 K CA -0.108 56.180 56.287 0.002 0.000 0.989 99 K CB 0.823 33.323 32.500 0.000 0.000 0.935 99 K HN 0.437 nan 8.250 nan 0.000 0.475 100 L N 1.666 122.892 121.223 0.005 0.000 2.334 100 L HA 0.301 4.641 4.340 0.000 0.000 0.272 100 L C 1.338 178.211 176.870 0.005 0.000 1.020 100 L CA -0.552 54.291 54.840 0.006 0.000 0.812 100 L CB 1.571 43.635 42.059 0.008 0.000 1.264 100 L HN 0.761 nan 8.230 nan 0.000 0.439 101 A N 1.383 124.206 122.820 0.005 0.000 1.858 101 A HA -0.078 4.242 4.320 0.000 0.000 0.216 101 A C 0.962 178.549 177.584 0.005 0.000 1.190 101 A CA 0.760 52.800 52.037 0.004 0.000 0.617 101 A CB -0.590 18.412 19.000 0.004 0.000 0.827 101 A HN 0.823 nan 8.150 nan 0.000 0.443 102 E N 0.526 120.730 120.200 0.006 0.000 2.485 102 E HA 0.133 4.483 4.350 0.000 0.000 0.266 102 E C -0.274 176.331 176.600 0.008 0.000 1.137 102 E CA 0.358 56.761 56.400 0.007 0.000 1.010 102 E CB 0.300 30.004 29.700 0.007 0.000 0.986 102 E HN 0.611 nan 8.360 nan 0.000 0.460 103 R N -0.072 120.433 120.500 0.008 0.000 3.080 103 R HA 0.594 4.934 4.340 0.000 0.000 0.248 103 R C -0.175 176.130 176.300 0.010 0.000 1.324 103 R CA -1.038 55.068 56.100 0.009 0.000 1.036 103 R CB 1.242 31.547 30.300 0.008 0.000 1.360 103 R HN 0.728 nan 8.270 nan 0.000 0.479 104 R N 0.376 120.882 120.500 0.010 0.000 2.836 104 R HA 0.465 4.805 4.340 0.000 0.000 0.269 104 R C -0.319 175.987 176.300 0.010 0.000 1.010 104 R CA -1.090 55.016 56.100 0.011 0.000 0.930 104 R CB 1.134 31.442 30.300 0.013 0.000 1.218 104 R HN 0.575 nan 8.270 nan 0.000 0.473 105 R N 0.498 121.003 120.500 0.009 0.000 3.157 105 R HA 0.105 4.445 4.340 0.000 0.000 0.290 105 R C 0.810 177.115 176.300 0.008 0.000 1.050 105 R CA 1.122 57.227 56.100 0.008 0.000 1.189 105 R CB -1.497 28.808 30.300 0.007 0.000 1.179 105 R HN 0.998 nan 8.270 nan 0.000 0.536 106 G N -0.121 108.684 108.800 0.007 0.000 4.526 106 G HA2 -0.350 3.610 3.960 0.000 0.000 0.217 106 G HA3 -0.350 3.610 3.960 0.000 0.000 0.217 106 G C 0.202 175.106 174.900 0.006 0.000 1.428 106 G CA 0.671 45.775 45.100 0.007 0.000 0.928 106 G HN 0.804 nan 8.290 nan 0.000 0.639 107 D N 0.064 120.469 120.400 0.007 0.000 2.480 107 D HA 0.377 5.017 4.640 0.000 0.000 0.276 107 D C 1.261 177.566 176.300 0.007 0.000 1.294 107 D CA 0.799 54.803 54.000 0.007 0.000 0.829 107 D CB 0.293 41.097 40.800 0.007 0.000 1.242 107 D HN 2.043 nan 8.370 nan 0.000 0.513 108 G N 1.615 110.419 108.800 0.008 0.000 2.203 108 G HA2 -0.075 3.886 3.960 0.000 0.000 0.231 108 G HA3 -0.075 3.886 3.960 0.000 0.000 0.231 108 G C 0.521 175.426 174.900 0.009 0.000 1.058 108 G CA -0.174 44.931 45.100 0.008 0.000 0.781 108 G HN 0.758 nan 8.290 nan 0.000 0.496 109 A N 1.274 124.101 122.820 0.011 0.000 2.504 109 A HA 0.443 4.763 4.320 0.000 0.000 0.280 109 A C -0.518 177.074 177.584 0.012 0.000 1.125 109 A CA 0.462 52.506 52.037 0.012 0.000 0.873 109 A CB -0.243 18.766 19.000 0.015 0.000 0.997 109 A HN 0.484 nan 8.150 nan 0.000 0.542 110 P HA 0.065 nan 4.420 nan 0.000 0.264 110 P C -0.302 177.005 177.300 0.012 0.000 1.179 110 P CA 0.616 63.722 63.100 0.010 0.000 0.763 110 P CB 0.540 32.245 31.700 0.008 0.000 0.806 111 L N 1.566 122.796 121.223 0.011 0.000 2.313 111 L HA 0.823 5.163 4.340 0.000 0.000 0.268 111 L C 0.261 177.138 176.870 0.011 0.000 1.010 111 L CA -0.973 53.875 54.840 0.013 0.000 0.814 111 L CB 1.939 44.007 42.059 0.014 0.000 1.304 111 L HN 0.408 nan 8.230 nan 0.000 0.441 112 A N 1.865 124.693 122.820 0.013 0.000 2.547 112 A HA 0.608 4.928 4.320 0.000 0.000 0.297 112 A C -1.802 175.790 177.584 0.015 0.000 1.056 112 A CA -0.420 51.624 52.037 0.011 0.000 0.688 112 A CB 1.811 20.816 19.000 0.008 0.000 1.282 112 A HN 0.454 nan 8.150 nan 0.000 0.400 113 L N 3.091 124.322 121.223 0.014 0.000 2.275 113 L HA 0.646 4.987 4.340 0.000 0.000 0.288 113 L C -0.754 176.125 176.870 0.016 0.000 1.046 113 L CA -0.185 54.666 54.840 0.018 0.000 0.805 113 L CB 1.140 43.210 42.059 0.017 0.000 1.193 113 L HN 0.517 nan 8.230 nan 0.000 0.426 114 V N 5.232 125.159 119.914 0.021 0.000 2.513 114 V HA 0.647 4.767 4.120 0.000 0.000 0.299 114 V C -0.207 175.901 176.094 0.023 0.000 1.035 114 V CA -0.667 61.642 62.300 0.016 0.000 0.889 114 V CB 1.755 33.586 31.823 0.013 0.000 0.988 114 V HN 0.869 nan 8.190 nan 0.000 0.440 115 E N 4.011 124.223 120.200 0.020 0.000 2.401 115 E HA 0.526 4.876 4.350 0.000 0.000 0.280 115 E C -1.710 174.910 176.600 0.032 0.000 1.039 115 E CA -1.115 55.303 56.400 0.031 0.000 0.814 115 E CB 1.993 31.714 29.700 0.035 0.000 1.275 115 E HN 0.414 nan 8.360 nan 0.000 0.448 116 L N 1.590 122.847 121.223 0.057 0.000 2.367 116 L HA 0.243 4.583 4.340 0.000 0.000 0.275 116 L C 0.523 177.457 176.870 0.106 0.000 1.129 116 L CA -0.801 54.094 54.840 0.092 0.000 0.839 116 L CB 1.077 43.244 42.059 0.180 0.000 1.133 116 L HN 0.400 nan 8.230 nan 0.000 0.453 117 V N 4.524 124.471 119.914 0.055 0.000 2.843 117 V HA 0.264 4.384 4.120 0.000 0.000 0.305 117 V C 0.184 176.402 176.094 0.206 0.000 1.065 117 V CA 0.481 62.816 62.300 0.059 0.000 1.116 117 V CB 1.171 32.970 31.823 -0.040 0.000 0.968 117 V HN 1.014 nan 8.190 nan 0.000 0.487 118 E N 0.000 120.292 120.200 0.153 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.497 56.400 0.162 0.000 0.976 118 E CB 0.000 29.818 29.700 0.196 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440