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 1r3k_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.580 174.600 -0.033 0.000 1.055 22 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 22 S CB 0.000 63.209 63.200 0.015 0.000 0.593 23 A N 0.491 123.266 122.820 -0.075 0.000 2.264 23 A HA 0.719 5.039 4.320 -0.000 0.000 0.304 23 A C 1.243 178.641 177.584 -0.309 0.000 1.100 23 A CA 0.192 52.088 52.037 -0.236 0.000 0.839 23 A CB 0.307 19.034 19.000 -0.456 0.000 1.121 23 A HN 1.616 nan 8.150 nan 0.000 0.496 24 L N 0.931 122.003 121.223 -0.253 0.000 1.956 24 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 24 L C 2.477 179.243 176.870 -0.173 0.000 1.073 24 L CA 3.374 58.127 54.840 -0.146 0.000 0.762 24 L CB -1.488 40.541 42.059 -0.050 0.000 0.889 24 L HN 0.982 nan 8.230 nan 0.000 0.433 25 H N -3.510 115.492 119.070 -0.114 0.000 2.357 25 H HA -0.260 4.296 4.556 -0.000 0.000 0.296 25 H C 1.957 177.184 175.328 -0.168 0.000 1.108 25 H CA 2.123 58.039 56.048 -0.220 0.000 1.273 25 H CB -1.457 28.062 29.762 -0.405 0.000 1.367 25 H HN 0.552 nan 8.280 nan 0.000 0.498 26 W N 0.920 122.052 121.300 -0.280 0.000 2.467 26 W HA 0.019 4.679 4.660 -0.000 0.000 0.275 26 W C 3.045 179.472 176.519 -0.153 0.000 1.239 26 W CA 0.850 58.087 57.345 -0.180 0.000 1.266 26 W CB 0.103 29.417 29.460 -0.242 0.000 1.112 26 W HN 0.373 nan 8.180 nan 0.000 0.576 27 R N 0.487 121.028 120.500 0.069 0.000 2.057 27 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 27 R C 1.967 178.278 176.300 0.019 0.000 1.136 27 R CA 1.701 57.813 56.100 0.021 0.000 0.952 27 R CB -1.638 28.650 30.300 -0.020 0.000 0.848 27 R HN 0.183 nan 8.270 nan 0.000 0.430 28 A N 1.115 123.939 122.820 0.007 0.000 1.917 28 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 28 A C 2.816 180.406 177.584 0.009 0.000 1.182 28 A CA 2.492 54.529 52.037 -0.000 0.000 0.633 28 A CB -1.041 17.954 19.000 -0.008 0.000 0.819 28 A HN 1.083 nan 8.150 nan 0.000 0.448 29 A N -0.548 122.303 122.820 0.051 0.000 1.859 29 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 29 A C 2.534 180.127 177.584 0.015 0.000 1.198 29 A CA 2.388 54.463 52.037 0.064 0.000 0.629 29 A CB -1.637 17.491 19.000 0.214 0.000 0.830 29 A HN 0.895 nan 8.150 nan 0.000 0.446 30 G N -0.800 108.013 108.800 0.022 0.000 2.446 30 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 30 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 30 G C 1.803 176.685 174.900 -0.031 0.000 1.168 30 G CA 1.857 46.946 45.100 -0.019 0.000 0.771 30 G HN 0.943 nan 8.290 nan 0.000 0.551 31 A N 1.284 124.090 122.820 -0.023 0.000 1.892 31 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 31 A C 2.837 180.398 177.584 -0.040 0.000 1.188 31 A CA 2.676 54.696 52.037 -0.028 0.000 0.631 31 A CB -0.939 18.048 19.000 -0.021 0.000 0.822 31 A HN 0.961 nan 8.150 nan 0.000 0.447 32 A N -1.558 121.234 122.820 -0.047 0.000 1.972 32 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 32 A C 2.268 179.789 177.584 -0.104 0.000 1.169 32 A CA 2.222 54.215 52.037 -0.073 0.000 0.635 32 A CB -1.039 17.912 19.000 -0.082 0.000 0.810 32 A HN 0.451 nan 8.150 nan 0.000 0.446 33 T N -0.712 113.784 114.554 -0.098 0.000 2.770 33 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 33 T C 1.829 176.483 174.700 -0.077 0.000 1.039 33 T CA 1.506 63.539 62.100 -0.111 0.000 1.142 33 T CB -0.260 68.555 68.868 -0.090 0.000 0.868 33 T HN 0.139 nan 8.240 nan 0.000 0.435 34 V N 1.423 121.303 119.914 -0.056 0.000 2.626 34 V HA -0.028 4.092 4.120 -0.000 0.000 0.252 34 V C 2.251 178.323 176.094 -0.037 0.000 1.067 34 V CA 0.966 63.241 62.300 -0.041 0.000 1.081 34 V CB -0.402 31.401 31.823 -0.034 0.000 0.686 34 V HN 0.296 nan 8.190 nan 0.000 0.468 35 L N -0.601 120.596 121.223 -0.043 0.000 2.162 35 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 35 L C 2.057 178.904 176.870 -0.037 0.000 1.086 35 L CA 1.547 56.366 54.840 -0.034 0.000 0.778 35 L CB -0.584 41.455 42.059 -0.033 0.000 0.928 35 L HN 0.263 nan 8.230 nan 0.000 0.446 36 L N -1.258 119.926 121.223 -0.064 0.000 2.017 36 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 36 L C 2.347 179.193 176.870 -0.040 0.000 1.073 36 L CA 1.786 56.582 54.840 -0.073 0.000 0.745 36 L CB -0.571 41.399 42.059 -0.147 0.000 0.894 36 L HN 0.096 nan 8.230 nan 0.000 0.432 37 V N -0.011 119.882 119.914 -0.036 0.000 2.255 37 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 37 V C 2.482 178.579 176.094 0.004 0.000 1.051 37 V CA 2.329 64.623 62.300 -0.010 0.000 1.018 37 V CB -0.636 31.180 31.823 -0.012 0.000 0.641 37 V HN 0.440 nan 8.190 nan 0.000 0.445 38 I N -0.185 120.383 120.570 -0.003 0.000 2.208 38 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 38 I C 2.406 178.538 176.117 0.025 0.000 1.097 38 I CA 1.397 62.701 61.300 0.007 0.000 1.363 38 I CB -0.521 37.478 38.000 -0.001 0.000 1.051 38 I HN 0.151 nan 8.210 nan 0.000 0.413 39 V N 1.032 120.958 119.914 0.021 0.000 2.427 39 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 39 V C 2.381 178.509 176.094 0.058 0.000 1.051 39 V CA 1.515 63.838 62.300 0.038 0.000 1.048 39 V CB -0.406 31.429 31.823 0.020 0.000 0.666 39 V HN 0.359 nan 8.190 nan 0.000 0.456 40 L N -0.816 120.431 121.223 0.041 0.000 2.012 40 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 40 L C 2.428 179.364 176.870 0.110 0.000 1.073 40 L CA 1.701 56.576 54.840 0.058 0.000 0.748 40 L CB -0.648 41.437 42.059 0.043 0.000 0.891 40 L HN 0.304 nan 8.230 nan 0.000 0.431 41 L N -0.277 121.001 121.223 0.092 0.000 1.994 41 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 41 L C 2.917 179.876 176.870 0.148 0.000 1.071 41 L CA 1.324 56.227 54.840 0.105 0.000 0.745 41 L CB -0.821 41.267 42.059 0.049 0.000 0.892 41 L HN 0.232 nan 8.230 nan 0.000 0.431 42 A N 0.315 123.210 122.820 0.125 0.000 1.933 42 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 42 A C 2.384 180.110 177.584 0.236 0.000 1.175 42 A CA 1.746 53.887 52.037 0.172 0.000 0.628 42 A CB -1.256 17.815 19.000 0.118 0.000 0.814 42 A HN 0.473 nan 8.150 nan 0.000 0.444 43 G N 0.144 109.069 108.800 0.209 0.000 2.433 43 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 43 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 43 G C 1.982 177.092 174.900 0.350 0.000 1.186 43 G CA 1.799 47.057 45.100 0.263 0.000 0.779 43 G HN 0.843 nan 8.290 nan 0.000 0.543 44 S N -0.340 115.574 115.700 0.358 0.000 2.399 44 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 44 S C 2.167 176.992 174.600 0.374 0.000 1.022 44 S CA 1.471 59.908 58.200 0.394 0.000 0.983 44 S CB -0.608 62.815 63.200 0.372 0.000 0.803 44 S HN 0.466 nan 8.310 nan 0.000 0.480 45 Y N 2.460 122.908 120.300 0.247 0.000 2.163 45 Y HA 0.121 4.671 4.550 -0.000 0.000 0.288 45 Y C 1.984 178.009 175.900 0.209 0.000 1.136 45 Y CA 1.160 59.414 58.100 0.257 0.000 1.147 45 Y CB -0.497 38.028 38.460 0.109 0.000 0.987 45 Y HN 0.201 nan 8.280 nan 0.000 0.509 46 L N -0.351 120.909 121.223 0.061 0.000 2.141 46 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 46 L C 2.739 179.580 176.870 -0.048 0.000 1.094 46 L CA 0.863 55.670 54.840 -0.056 0.000 0.763 46 L CB -0.962 41.140 42.059 0.072 0.000 0.908 46 L HN 0.308 nan 8.230 nan 0.000 0.437 47 A N 0.065 122.895 122.820 0.017 0.000 1.865 47 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 47 A C 2.343 179.826 177.584 -0.168 0.000 1.191 47 A CA 2.031 54.009 52.037 -0.099 0.000 0.623 47 A CB -0.903 17.991 19.000 -0.175 0.000 0.826 47 A HN 0.170 nan 8.150 nan 0.000 0.444 48 V N 0.005 119.826 119.914 -0.155 0.000 2.407 48 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 48 V C 2.476 178.445 176.094 -0.209 0.000 1.055 48 V CA 1.606 63.764 62.300 -0.236 0.000 1.049 48 V CB -0.704 30.879 31.823 -0.401 0.000 0.662 48 V HN 0.550 nan 8.190 nan 0.000 0.455 49 L N 0.493 121.583 121.223 -0.221 0.000 2.083 49 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 49 L C 2.459 179.256 176.870 -0.122 0.000 1.083 49 L CA 2.660 57.375 54.840 -0.208 0.000 0.752 49 L CB -1.337 40.533 42.059 -0.315 0.000 0.899 49 L HN 0.351 nan 8.230 nan 0.000 0.433 50 A N -1.321 121.446 122.820 -0.089 0.000 1.935 50 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 50 A C 2.010 179.584 177.584 -0.017 0.000 1.178 50 A CA 0.726 52.760 52.037 -0.004 0.000 0.640 50 A CB -0.184 18.861 19.000 0.076 0.000 0.825 50 A HN 0.415 nan 8.150 nan 0.000 0.447 51 E N 0.406 120.554 120.200 -0.087 0.000 2.158 51 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 51 E C 0.397 176.940 176.600 -0.094 0.000 0.982 51 E CA 0.146 56.483 56.400 -0.105 0.000 0.823 51 E CB -0.137 29.455 29.700 -0.179 0.000 0.766 51 E HN 0.464 nan 8.360 nan 0.000 0.468 52 R N 0.223 120.662 120.500 -0.102 0.000 2.489 52 R HA 0.192 4.532 4.340 -0.000 0.000 0.287 52 R C 0.983 177.251 176.300 -0.053 0.000 1.053 52 R CA 0.920 56.969 56.100 -0.087 0.000 1.036 52 R CB 0.458 30.701 30.300 -0.095 0.000 0.966 52 R HN 0.310 nan 8.270 nan 0.000 0.432 53 G N 0.891 109.665 108.800 -0.043 0.000 2.218 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 53 G C -0.034 174.853 174.900 -0.021 0.000 0.994 53 G CA -0.110 44.975 45.100 -0.025 0.000 0.637 53 G HN 0.795 nan 8.290 nan 0.000 0.505 54 A N 1.468 124.270 122.820 -0.031 0.000 2.341 54 A HA 0.754 5.074 4.320 -0.000 0.000 0.326 54 A C -1.897 175.665 177.584 -0.036 0.000 1.402 54 A CA -1.212 50.808 52.037 -0.029 0.000 0.957 54 A CB 0.446 19.426 19.000 -0.033 0.000 1.151 54 A HN 0.124 nan 8.150 nan 0.000 0.533 55 P HA 0.167 nan 4.420 nan 0.000 0.263 55 P C 1.229 178.510 177.300 -0.032 0.000 1.175 55 P CA 2.072 65.156 63.100 -0.027 0.000 0.761 55 P CB 0.582 32.271 31.700 -0.018 0.000 0.794 56 G N 1.526 110.303 108.800 -0.037 0.000 2.184 56 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 56 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 56 G C 0.489 175.348 174.900 -0.069 0.000 0.975 56 G CA 0.050 45.124 45.100 -0.042 0.000 0.642 56 G HN 0.877 nan 8.290 nan 0.000 0.536 57 A N -0.364 122.408 122.820 -0.081 0.000 2.462 57 A HA 0.649 4.969 4.320 -0.000 0.000 0.243 57 A C 1.084 178.581 177.584 -0.145 0.000 1.076 57 A CA 1.186 53.150 52.037 -0.122 0.000 0.773 57 A CB 0.347 19.277 19.000 -0.117 0.000 1.010 57 A HN 0.503 nan 8.150 nan 0.000 0.493 58 Q N 0.503 120.182 119.800 -0.202 0.000 2.353 58 Q HA 0.117 4.457 4.340 -0.000 0.000 0.240 58 Q C -0.076 175.806 176.000 -0.196 0.000 0.868 58 Q CA -0.208 55.484 55.803 -0.184 0.000 0.944 58 Q CB 0.298 28.916 28.738 -0.200 0.000 1.104 58 Q HN 0.597 nan 8.270 nan 0.000 0.531 59 L N 2.810 123.869 121.223 -0.273 0.000 2.533 59 L HA 0.146 4.486 4.340 -0.000 0.000 0.239 59 L C 0.462 177.173 176.870 -0.266 0.000 1.376 59 L CA 0.531 55.179 54.840 -0.321 0.000 1.240 59 L CB -0.424 41.298 42.059 -0.561 0.000 1.487 59 L HN 0.207 nan 8.230 nan 0.000 0.419 60 I N -1.867 118.579 120.570 -0.207 0.000 3.947 60 I HA 0.361 4.531 4.170 -0.000 0.000 0.327 60 I C -0.378 175.575 176.117 -0.273 0.000 1.519 60 I CA -0.149 61.017 61.300 -0.223 0.000 1.122 60 I CB 0.170 38.067 38.000 -0.172 0.000 1.146 60 I HN 0.301 nan 8.210 nan 0.000 0.442 61 T N -3.659 110.742 114.554 -0.255 0.000 2.916 61 T HA 0.445 4.795 4.350 -0.000 0.000 0.298 61 T C 0.280 174.851 174.700 -0.216 0.000 1.031 61 T CA -0.517 61.412 62.100 -0.285 0.000 0.993 61 T CB 1.483 70.286 68.868 -0.109 0.000 1.045 61 T HN 0.158 nan 8.240 nan 0.000 0.454 62 Y N 1.259 121.603 120.300 0.074 0.000 2.081 62 Y HA -0.050 4.500 4.550 -0.000 0.000 0.280 62 Y C -0.615 175.366 175.900 0.134 0.000 1.163 62 Y CA 1.578 59.746 58.100 0.113 0.000 1.135 62 Y CB -2.103 36.431 38.460 0.123 0.000 0.970 62 Y HN 0.504 nan 8.280 nan 0.000 0.498 63 P HA -0.254 nan 4.420 nan 0.000 0.213 63 P C 1.174 178.617 177.300 0.238 0.000 1.170 63 P CA 2.506 65.731 63.100 0.209 0.000 0.902 63 P CB -0.198 31.587 31.700 0.142 0.000 0.789 64 R N -0.184 120.441 120.500 0.208 0.000 2.148 64 R HA 0.025 4.365 4.340 -0.000 0.000 0.227 64 R C 2.090 178.606 176.300 0.360 0.000 1.103 64 R CA 1.557 57.835 56.100 0.295 0.000 0.983 64 R CB -1.396 29.030 30.300 0.210 0.000 0.874 64 R HN 0.050 nan 8.270 nan 0.000 0.451 65 A N 1.978 124.954 122.820 0.260 0.000 1.933 65 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 65 A C 2.176 180.031 177.584 0.451 0.000 1.175 65 A CA 1.198 53.415 52.037 0.300 0.000 0.628 65 A CB -0.422 18.680 19.000 0.170 0.000 0.814 65 A HN 0.368 nan 8.150 nan 0.000 0.444 66 L N -0.727 120.721 121.223 0.374 0.000 2.083 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 66 L C 2.262 179.336 176.870 0.339 0.000 1.083 66 L CA 2.158 57.195 54.840 0.329 0.000 0.752 66 L CB -0.600 41.624 42.059 0.274 0.000 0.899 66 L HN 0.708 nan 8.230 nan 0.000 0.433 67 W N -0.696 120.722 121.300 0.196 0.000 2.379 67 W HA -0.277 4.383 4.660 -0.000 0.000 0.307 67 W C 2.194 178.819 176.519 0.176 0.000 1.200 67 W CA 1.143 58.586 57.345 0.164 0.000 1.297 67 W CB -0.890 28.666 29.460 0.159 0.000 1.140 67 W HN 0.468 nan 8.180 nan 0.000 0.507 68 W N 2.312 123.558 121.300 -0.089 0.000 2.321 68 W HA -0.282 4.378 4.660 -0.000 0.000 0.306 68 W C 2.857 179.269 176.519 -0.179 0.000 1.217 68 W CA 3.357 60.569 57.345 -0.222 0.000 1.257 68 W CB -0.973 28.465 29.460 -0.037 0.000 1.145 68 W HN -0.095 nan 8.180 nan 0.000 0.509 69 S N -0.078 115.481 115.700 -0.235 0.000 2.359 69 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 69 S C 1.851 176.192 174.600 -0.431 0.000 1.035 69 S CA 2.254 60.169 58.200 -0.475 0.000 1.018 69 S CB -0.926 62.276 63.200 0.002 0.000 0.876 69 S HN 0.149 nan 8.310 nan 0.000 0.448 70 V N 1.660 121.422 119.914 -0.253 0.000 2.295 70 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 70 V C 2.581 178.453 176.094 -0.371 0.000 1.049 70 V CA 2.237 64.422 62.300 -0.191 0.000 1.024 70 V CB -0.843 30.969 31.823 -0.019 0.000 0.648 70 V HN 0.551 nan 8.190 nan 0.000 0.447 71 E N -0.367 119.445 120.200 -0.646 0.000 2.097 71 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 71 E C 2.279 178.545 176.600 -0.557 0.000 1.000 71 E CA 2.015 57.984 56.400 -0.719 0.000 0.804 71 E CB -0.157 29.021 29.700 -0.869 0.000 0.740 71 E HN 0.612 nan 8.360 nan 0.000 0.454 72 T N 0.069 114.232 114.554 -0.652 0.000 2.809 72 T HA -0.041 4.309 4.350 -0.000 0.000 0.260 72 T C 1.877 176.381 174.700 -0.328 0.000 1.039 72 T CA 0.977 62.751 62.100 -0.544 0.000 1.141 72 T CB -0.145 68.224 68.868 -0.831 0.000 0.869 72 T HN 0.235 nan 8.240 nan 0.000 0.437 73 A N 1.730 124.389 122.820 -0.269 0.000 2.019 73 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 73 A C 2.439 180.027 177.584 0.006 0.000 1.164 73 A CA 2.024 54.015 52.037 -0.078 0.000 0.644 73 A CB -0.924 18.072 19.000 -0.006 0.000 0.805 73 A HN 0.622 nan 8.150 nan 0.000 0.449 74 T N -4.128 110.349 114.554 -0.128 0.000 3.060 74 T HA 0.142 4.492 4.350 -0.000 0.000 0.249 74 T C 0.978 175.514 174.700 -0.273 0.000 1.079 74 T CA 1.342 63.287 62.100 -0.259 0.000 1.013 74 T CB -0.738 67.943 68.868 -0.312 0.000 0.975 74 T HN 1.395 nan 8.240 nan 0.000 0.518 75 T N -1.014 113.396 114.554 -0.240 0.000 4.543 75 T HA -0.252 4.098 4.350 -0.000 0.000 0.313 75 T C 0.939 175.485 174.700 -0.255 0.000 1.051 75 T CA 0.624 62.594 62.100 -0.217 0.000 2.160 75 T CB -2.850 65.925 68.868 -0.155 0.000 1.904 75 T HN 0.490 nan 8.240 nan 0.000 0.924 76 V N 1.336 121.041 119.914 -0.347 0.000 3.078 76 V HA 0.326 4.446 4.120 -0.000 0.000 0.265 76 V C 1.832 177.621 176.094 -0.509 0.000 1.122 76 V CA 1.466 63.503 62.300 -0.438 0.000 1.141 76 V CB -1.369 30.112 31.823 -0.570 0.000 0.735 76 V HN 1.774 nan 8.190 nan 0.000 0.498 77 G N -0.060 108.510 108.800 -0.384 0.000 2.637 77 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.331 77 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.331 77 G C 0.016 174.824 174.900 -0.153 0.000 0.110 77 G CA 1.163 46.122 45.100 -0.236 0.000 1.187 77 G HN 0.680 nan 8.290 nan 0.000 0.548 78 Y N 0.730 121.043 120.300 0.022 0.000 2.462 78 Y HA 0.303 4.853 4.550 -0.000 0.000 0.253 78 Y C 2.302 178.269 175.900 0.113 0.000 1.095 78 Y CA -0.047 58.099 58.100 0.076 0.000 1.283 78 Y CB 0.774 39.309 38.460 0.125 0.000 1.138 78 Y HN 1.098 nan 8.280 nan 0.000 0.522 79 G N 1.628 110.598 108.800 0.283 0.000 2.198 79 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 79 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 79 G C 0.456 175.570 174.900 0.358 0.000 1.025 79 G CA 0.762 46.052 45.100 0.316 0.000 0.769 79 G HN 0.554 nan 8.290 nan 0.000 0.507 80 D N -0.760 119.837 120.400 0.329 0.000 2.305 80 D HA 0.161 4.801 4.640 -0.000 0.000 0.206 80 D C 1.081 177.479 176.300 0.164 0.000 0.974 80 D CA 0.553 54.701 54.000 0.247 0.000 0.871 80 D CB 0.292 41.260 40.800 0.280 0.000 0.947 80 D HN 0.517 nan 8.370 nan 0.000 0.516 81 L N 0.116 121.468 121.223 0.215 0.000 2.493 81 L HA 0.471 4.811 4.340 -0.000 0.000 0.265 81 L C -1.631 175.348 176.870 0.180 0.000 0.954 81 L CA -1.321 53.547 54.840 0.047 0.000 0.844 81 L CB 2.136 44.291 42.059 0.159 0.000 1.302 81 L HN 0.011 nan 8.230 nan 0.000 0.405 82 Y N 1.708 122.016 120.300 0.013 0.000 2.604 82 Y HA 0.718 5.268 4.550 -0.000 0.000 0.331 82 Y C -3.064 172.742 175.900 -0.157 0.000 1.158 82 Y CA -2.554 55.564 58.100 0.031 0.000 1.056 82 Y CB 0.691 39.234 38.460 0.139 0.000 1.330 82 Y HN 0.266 nan 8.280 nan 0.000 0.457 83 P HA 0.199 nan 4.420 nan 0.000 0.274 83 P C 0.273 177.627 177.300 0.091 0.000 1.231 83 P CA -0.185 62.869 63.100 -0.076 0.000 0.790 83 P CB 2.324 33.982 31.700 -0.070 0.000 0.951 84 V N -1.528 118.393 119.914 0.012 0.000 3.330 84 V HA 0.226 4.346 4.120 -0.000 0.000 0.309 84 V C 0.450 176.544 176.094 -0.001 0.000 1.481 84 V CA 0.398 62.727 62.300 0.047 0.000 1.068 84 V CB -0.310 31.533 31.823 0.034 0.000 0.935 84 V HN 0.675 nan 8.190 nan 0.000 0.453 85 T N -2.713 111.828 114.554 -0.022 0.000 2.940 85 T HA 0.558 4.908 4.350 -0.000 0.000 0.288 85 T C 0.850 175.504 174.700 -0.077 0.000 1.033 85 T CA -0.169 61.907 62.100 -0.039 0.000 1.033 85 T CB 2.407 71.271 68.868 -0.007 0.000 1.079 85 T HN 0.104 nan 8.240 nan 0.000 0.496 86 L N 0.015 121.128 121.223 -0.183 0.000 2.042 86 L HA 0.003 4.342 4.340 -0.000 0.000 0.210 86 L C 2.005 178.657 176.870 -0.364 0.000 1.076 86 L CA 1.590 56.224 54.840 -0.344 0.000 0.749 86 L CB -0.224 41.493 42.059 -0.569 0.000 0.893 86 L HN 0.816 nan 8.230 nan 0.000 0.432 87 W N -0.631 120.666 121.300 -0.004 0.000 2.436 87 W HA -0.029 4.631 4.660 -0.000 0.000 0.284 87 W C 2.404 178.924 176.519 0.000 0.000 1.225 87 W CA 0.560 57.904 57.345 -0.001 0.000 1.271 87 W CB -0.586 28.866 29.460 -0.013 0.000 1.114 87 W HN 0.205 nan 8.180 nan 0.000 0.559 88 G N 0.692 109.578 108.800 0.144 0.000 2.453 88 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 88 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 88 G C 1.435 176.395 174.900 0.100 0.000 1.201 88 G CA 1.109 46.246 45.100 0.062 0.000 0.784 88 G HN 0.017 nan 8.290 nan 0.000 0.545 89 R N -0.151 120.387 120.500 0.064 0.000 2.113 89 R HA -0.096 4.244 4.340 -0.000 0.000 0.244 89 R C 2.666 179.028 176.300 0.103 0.000 1.142 89 R CA 1.395 57.541 56.100 0.077 0.000 0.953 89 R CB -1.373 28.932 30.300 0.008 0.000 0.860 89 R HN 0.438 nan 8.270 nan 0.000 0.438 90 C N -0.994 118.363 119.300 0.095 0.000 2.413 90 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 90 C C 2.647 177.749 174.990 0.186 0.000 1.228 90 C CA 0.872 59.975 59.018 0.143 0.000 1.731 90 C CB -0.833 27.048 27.740 0.235 0.000 2.042 90 C HN 0.313 nan 8.230 nan 0.000 0.468 91 V N 1.323 121.371 119.914 0.223 0.000 2.324 91 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 91 V C 2.672 178.931 176.094 0.276 0.000 1.060 91 V CA 2.293 64.734 62.300 0.235 0.000 1.042 91 V CB -1.260 30.705 31.823 0.237 0.000 0.650 91 V HN 0.636 nan 8.190 nan 0.000 0.450 92 A N -0.291 122.729 122.820 0.334 0.000 1.883 92 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 92 A C 2.379 180.062 177.584 0.166 0.000 1.186 92 A CA 2.228 54.486 52.037 0.368 0.000 0.624 92 A CB -0.745 18.511 19.000 0.425 0.000 0.822 92 A HN 0.359 nan 8.150 nan 0.000 0.444 93 V N -0.246 119.747 119.914 0.131 0.000 2.407 93 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 93 V C 2.537 178.669 176.094 0.064 0.000 1.055 93 V CA 1.931 64.277 62.300 0.077 0.000 1.049 93 V CB -0.752 31.110 31.823 0.065 0.000 0.662 93 V HN 0.387 nan 8.190 nan 0.000 0.455 94 V N -0.426 119.539 119.914 0.086 0.000 2.427 94 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 94 V C 2.353 178.474 176.094 0.046 0.000 1.051 94 V CA 1.670 64.011 62.300 0.069 0.000 1.048 94 V CB -0.341 31.536 31.823 0.090 0.000 0.666 94 V HN 0.427 nan 8.190 nan 0.000 0.456 95 V N -0.554 119.386 119.914 0.043 0.000 2.453 95 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 95 V C 2.300 178.367 176.094 -0.045 0.000 1.048 95 V CA 1.964 64.255 62.300 -0.015 0.000 1.049 95 V CB -0.492 31.285 31.823 -0.076 0.000 0.672 95 V HN 0.447 nan 8.190 nan 0.000 0.457 96 M N -0.614 118.962 119.600 -0.040 0.000 2.086 96 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 96 M C 2.236 178.531 176.300 -0.009 0.000 1.067 96 M CA 1.611 56.886 55.300 -0.042 0.000 1.116 96 M CB -0.594 31.988 32.600 -0.031 0.000 1.348 96 M HN 0.201 nan 8.290 nan 0.000 0.407 97 V N 0.573 120.490 119.914 0.004 0.000 2.295 97 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 97 V C 2.647 178.747 176.094 0.011 0.000 1.049 97 V CA 2.120 64.427 62.300 0.011 0.000 1.024 97 V CB -1.217 30.616 31.823 0.017 0.000 0.648 97 V HN 0.537 nan 8.190 nan 0.000 0.447 98 A N 0.198 123.022 122.820 0.006 0.000 1.969 98 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 98 A C 2.338 179.918 177.584 -0.008 0.000 1.169 98 A CA 1.766 53.800 52.037 -0.005 0.000 0.635 98 A CB -1.000 17.995 19.000 -0.008 0.000 0.810 98 A HN 0.531 nan 8.150 nan 0.000 0.445 99 G N 0.194 109.003 108.800 0.016 0.000 2.434 99 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 99 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 99 G C 1.503 176.510 174.900 0.178 0.000 1.202 99 G CA 1.019 46.172 45.100 0.089 0.000 0.788 99 G HN 0.432 nan 8.290 nan 0.000 0.539 100 I N 0.993 121.628 120.570 0.108 0.000 2.264 100 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 100 I C 2.910 179.082 176.117 0.091 0.000 1.111 100 I CA 1.429 62.791 61.300 0.103 0.000 1.382 100 I CB -0.434 37.588 38.000 0.038 0.000 1.060 100 I HN 0.132 nan 8.210 nan 0.000 0.418 101 T N -0.107 114.475 114.554 0.046 0.000 2.770 101 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 101 T C 2.147 176.848 174.700 0.002 0.000 1.039 101 T CA 1.576 63.688 62.100 0.020 0.000 1.142 101 T CB -0.075 68.795 68.868 0.003 0.000 0.868 101 T HN 0.280 nan 8.240 nan 0.000 0.435 102 S N 1.189 116.864 115.700 -0.041 0.000 2.351 102 S HA -0.050 4.420 4.470 -0.000 0.000 0.220 102 S C 1.710 176.231 174.600 -0.132 0.000 1.035 102 S CA 1.268 59.386 58.200 -0.136 0.000 1.031 102 S CB -0.642 62.395 63.200 -0.271 0.000 0.928 102 S HN 0.462 nan 8.310 nan 0.000 0.433 103 F N 1.507 121.450 119.950 -0.012 0.000 2.333 103 F HA -0.009 4.518 4.527 -0.000 0.000 0.300 103 F C 2.436 178.231 175.800 -0.009 0.000 1.083 103 F CA 0.720 58.715 58.000 -0.009 0.000 1.395 103 F CB -0.374 38.614 39.000 -0.019 0.000 1.056 103 F HN 0.332 nan 8.300 nan 0.000 0.529 104 G N -1.050 107.834 108.800 0.140 0.000 2.777 104 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.211 104 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.211 104 G C 1.360 176.278 174.900 0.031 0.000 1.149 104 G CA 0.070 45.215 45.100 0.075 0.000 0.785 104 G HN 0.250 nan 8.290 nan 0.000 0.536 105 L N 0.442 121.674 121.223 0.015 0.000 2.375 105 L HA 0.265 4.605 4.340 -0.000 0.000 0.215 105 L C 2.571 179.431 176.870 -0.017 0.000 1.108 105 L CA 0.846 55.678 54.840 -0.013 0.000 0.830 105 L CB 0.269 42.313 42.059 -0.025 0.000 0.959 105 L HN 0.043 nan 8.230 nan 0.000 0.457 106 V N -1.575 118.346 119.914 0.012 0.000 2.446 106 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 106 V C 2.335 178.434 176.094 0.008 0.000 1.039 106 V CA 1.847 64.170 62.300 0.038 0.000 1.045 106 V CB -0.515 31.361 31.823 0.089 0.000 0.681 106 V HN 0.397 nan 8.190 nan 0.000 0.459 107 T N 0.832 115.404 114.554 0.031 0.000 2.759 107 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 107 T C 1.978 176.643 174.700 -0.057 0.000 1.042 107 T CA 1.777 63.882 62.100 0.008 0.000 1.140 107 T CB -0.347 68.542 68.868 0.034 0.000 0.864 107 T HN 0.547 nan 8.240 nan 0.000 0.455 108 A N 0.841 123.622 122.820 -0.065 0.000 2.014 108 A HA 0.373 4.693 4.320 -0.000 0.000 0.218 108 A C 2.519 179.986 177.584 -0.196 0.000 1.163 108 A CA 1.418 53.394 52.037 -0.102 0.000 0.652 108 A CB -0.692 18.266 19.000 -0.070 0.000 0.808 108 A HN 0.492 nan 8.150 nan 0.000 0.449 109 A N -0.467 122.209 122.820 -0.240 0.000 1.970 109 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 109 A C 2.015 179.209 177.584 -0.651 0.000 1.170 109 A CA 0.980 52.729 52.037 -0.480 0.000 0.645 109 A CB -0.415 18.303 19.000 -0.469 0.000 0.816 109 A HN 0.425 nan 8.150 nan 0.000 0.447 110 L N -0.850 120.146 121.223 -0.379 0.000 2.217 110 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 110 L C 2.919 179.476 176.870 -0.522 0.000 1.107 110 L CA 0.783 55.409 54.840 -0.356 0.000 0.783 110 L CB -0.282 41.651 42.059 -0.210 0.000 0.919 110 L HN 0.440 nan 8.230 nan 0.000 0.442 111 A N -0.628 122.005 122.820 -0.312 0.000 1.898 111 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 111 A C 2.334 179.812 177.584 -0.177 0.000 1.183 111 A CA 1.862 53.791 52.037 -0.179 0.000 0.622 111 A CB -0.676 18.263 19.000 -0.101 0.000 0.824 111 A HN 0.314 nan 8.150 nan 0.000 0.444 112 T N -1.364 113.002 114.554 -0.315 0.000 2.746 112 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 112 T C 1.524 176.059 174.700 -0.276 0.000 1.039 112 T CA 1.469 63.328 62.100 -0.402 0.000 1.142 112 T CB -0.343 68.019 68.868 -0.845 0.000 0.866 112 T HN 0.717 nan 8.240 nan 0.000 0.444 113 W N 1.690 122.680 121.300 -0.516 0.000 2.335 113 W HA -0.093 4.567 4.660 -0.000 0.000 0.311 113 W C 1.463 178.050 176.519 0.114 0.000 1.213 113 W CA 0.671 57.910 57.345 -0.177 0.000 1.274 113 W CB -0.800 28.605 29.460 -0.092 0.000 1.148 113 W HN 0.169 nan 8.180 nan 0.000 0.498 114 F N -0.367 119.526 119.950 -0.094 0.000 2.325 114 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 114 F C 2.347 178.064 175.800 -0.139 0.000 1.090 114 F CA 0.868 58.733 58.000 -0.224 0.000 1.392 114 F CB -1.515 37.389 39.000 -0.160 0.000 1.053 114 F HN -0.271 nan 8.300 nan 0.000 0.521 115 V N -0.305 119.660 119.914 0.085 0.000 2.379 115 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 115 V C 2.637 178.745 176.094 0.025 0.000 1.044 115 V CA 1.873 64.192 62.300 0.032 0.000 1.036 115 V CB -1.246 30.573 31.823 -0.007 0.000 0.664 115 V HN 0.388 nan 8.190 nan 0.000 0.453 116 G N -0.334 108.482 108.800 0.026 0.000 2.408 116 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 116 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 116 G C 1.846 176.780 174.900 0.057 0.000 1.150 116 G CA 1.131 46.260 45.100 0.047 0.000 0.776 116 G HN 0.522 nan 8.290 nan 0.000 0.542 117 R N 0.708 121.233 120.500 0.042 0.000 2.075 117 R HA 0.060 4.400 4.340 -0.000 0.000 0.232 117 R C 2.240 178.532 176.300 -0.013 0.000 1.126 117 R CA 1.982 58.086 56.100 0.006 0.000 0.963 117 R CB -1.037 29.210 30.300 -0.089 0.000 0.858 117 R HN 0.508 nan 8.270 nan 0.000 0.435 118 E N 0.577 120.764 120.200 -0.021 0.000 2.204 118 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 118 E C 2.016 178.629 176.600 0.021 0.000 0.990 118 E CA 1.403 57.791 56.400 -0.020 0.000 0.821 118 E CB 0.029 29.715 29.700 -0.022 0.000 0.750 118 E HN 0.613 nan 8.360 nan 0.000 0.477 119 Q N 0.309 120.136 119.800 0.045 0.000 2.123 119 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 119 Q C 1.918 177.966 176.000 0.080 0.000 0.966 119 Q CA 1.406 57.262 55.803 0.088 0.000 0.845 119 Q CB -0.088 28.686 28.738 0.060 0.000 0.907 119 Q HN 0.533 nan 8.270 nan 0.000 0.439 120 E N 0.449 120.679 120.200 0.050 0.000 2.150 120 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 120 E C 1.372 177.993 176.600 0.035 0.000 0.985 120 E CA 0.295 56.722 56.400 0.045 0.000 0.814 120 E CB 0.014 29.740 29.700 0.044 0.000 0.752 120 E HN 0.066 nan 8.360 nan 0.000 0.466 121 R N 0.708 121.220 120.500 0.020 0.000 2.788 121 R HA 0.128 4.468 4.340 -0.000 0.000 0.264 121 R C 0.481 176.785 176.300 0.007 0.000 1.267 121 R CA 0.166 56.269 56.100 0.004 0.000 1.213 121 R CB 0.084 30.372 30.300 -0.020 0.000 1.256 121 R HN -0.020 nan 8.270 nan 0.000 0.556 122 R N -1.769 118.749 120.500 0.029 0.000 2.496 122 R HA 0.120 4.460 4.340 -0.000 0.000 0.369 122 R C 0.273 176.600 176.300 0.044 0.000 0.896 122 R CA 0.401 56.514 56.100 0.021 0.000 1.147 122 R CB 1.431 31.738 30.300 0.013 0.000 1.697 122 R HN 0.307 nan 8.270 nan 0.000 0.518 123 G N 2.141 110.976 108.800 0.059 0.000 2.366 123 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.299 123 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.299 123 G C -0.240 174.734 174.900 0.123 0.000 1.020 123 G CA 1.042 46.182 45.100 0.066 0.000 1.026 123 G HN 0.574 nan 8.290 nan 0.000 0.512 124 H N 0.000 119.073 119.070 0.005 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.051 56.048 0.005 0.000 1.023 124 H CB 0.000 29.764 29.762 0.003 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496