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 1k4d_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 0.000 174.596 174.600 -0.006 0.000 1.055 22 S CA 0.000 58.206 58.200 0.009 0.000 1.107 22 S CB 0.000 63.205 63.200 0.009 0.000 0.593 23 A N 0.398 123.211 122.820 -0.011 0.000 2.386 23 A HA 0.590 4.910 4.320 -0.000 0.000 0.248 23 A C 1.427 178.852 177.584 -0.265 0.000 1.082 23 A CA 0.338 52.280 52.037 -0.158 0.000 0.789 23 A CB -0.138 18.678 19.000 -0.305 0.000 1.025 23 A HN 1.950 nan 8.150 nan 0.000 0.490 24 L N 1.619 122.708 121.223 -0.224 0.000 1.944 24 L HA -0.262 4.078 4.340 -0.000 0.000 0.218 24 L C 2.540 179.290 176.870 -0.200 0.000 1.075 24 L CA 3.368 58.120 54.840 -0.147 0.000 0.767 24 L CB -1.411 40.614 42.059 -0.056 0.000 0.890 24 L HN 1.003 nan 8.230 nan 0.000 0.434 25 H N -3.155 115.829 119.070 -0.142 0.000 2.362 25 H HA -0.277 4.279 4.556 -0.000 0.000 0.294 25 H C 1.958 177.212 175.328 -0.124 0.000 1.113 25 H CA 2.202 58.119 56.048 -0.218 0.000 1.253 25 H CB -1.562 27.951 29.762 -0.415 0.000 1.363 25 H HN 0.591 nan 8.280 nan 0.000 0.494 26 W N 0.952 122.013 121.300 -0.398 0.000 2.388 26 W HA -0.078 4.582 4.660 -0.000 0.000 0.294 26 W C 3.196 179.620 176.519 -0.158 0.000 1.212 26 W CA 1.063 58.277 57.345 -0.218 0.000 1.271 26 W CB -0.062 29.221 29.460 -0.294 0.000 1.126 26 W HN 0.394 nan 8.180 nan 0.000 0.535 27 R N 0.608 121.149 120.500 0.069 0.000 2.062 27 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 27 R C 1.940 178.250 176.300 0.017 0.000 1.136 27 R CA 1.874 57.987 56.100 0.022 0.000 0.948 27 R CB -1.750 28.542 30.300 -0.013 0.000 0.845 27 R HN 0.234 nan 8.270 nan 0.000 0.430 28 A N 0.857 123.681 122.820 0.007 0.000 1.978 28 A HA 0.159 4.479 4.320 -0.000 0.000 0.220 28 A C 2.782 180.374 177.584 0.013 0.000 1.170 28 A CA 2.088 54.127 52.037 0.003 0.000 0.636 28 A CB -0.815 18.184 19.000 -0.001 0.000 0.810 28 A HN 0.974 nan 8.150 nan 0.000 0.448 29 A N -0.446 122.407 122.820 0.054 0.000 1.855 29 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 29 A C 2.487 180.079 177.584 0.012 0.000 1.191 29 A CA 1.902 53.974 52.037 0.058 0.000 0.613 29 A CB -1.537 17.567 19.000 0.174 0.000 0.829 29 A HN 0.767 nan 8.150 nan 0.000 0.442 30 G N -0.332 108.479 108.800 0.018 0.000 2.476 30 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 30 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 30 G C 1.795 176.677 174.900 -0.029 0.000 1.164 30 G CA 1.917 47.005 45.100 -0.019 0.000 0.768 30 G HN 0.887 nan 8.290 nan 0.000 0.560 31 A N 1.212 124.019 122.820 -0.022 0.000 1.917 31 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 31 A C 2.856 180.417 177.584 -0.039 0.000 1.182 31 A CA 2.647 54.668 52.037 -0.027 0.000 0.633 31 A CB -0.929 18.059 19.000 -0.021 0.000 0.819 31 A HN 0.974 nan 8.150 nan 0.000 0.448 32 A N -1.287 121.506 122.820 -0.044 0.000 1.933 32 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 32 A C 2.289 179.814 177.584 -0.100 0.000 1.175 32 A CA 2.315 54.310 52.037 -0.070 0.000 0.628 32 A CB -1.222 17.732 19.000 -0.077 0.000 0.814 32 A HN 0.446 nan 8.150 nan 0.000 0.444 33 T N -0.604 113.893 114.554 -0.094 0.000 2.821 33 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 33 T C 1.846 176.500 174.700 -0.076 0.000 1.046 33 T CA 1.469 63.505 62.100 -0.106 0.000 1.139 33 T CB -0.250 68.567 68.868 -0.086 0.000 0.871 33 T HN 0.171 nan 8.240 nan 0.000 0.454 34 V N 1.357 121.237 119.914 -0.057 0.000 2.379 34 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 34 V C 2.456 178.526 176.094 -0.040 0.000 1.044 34 V CA 1.245 63.520 62.300 -0.043 0.000 1.036 34 V CB -0.584 31.218 31.823 -0.035 0.000 0.664 34 V HN 0.425 nan 8.190 nan 0.000 0.453 35 L N -0.669 120.528 121.223 -0.043 0.000 2.046 35 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 35 L C 2.481 179.327 176.870 -0.040 0.000 1.077 35 L CA 1.292 56.110 54.840 -0.036 0.000 0.747 35 L CB -0.605 41.433 42.059 -0.035 0.000 0.896 35 L HN 0.345 nan 8.230 nan 0.000 0.432 36 L N -0.346 120.839 121.223 -0.064 0.000 1.989 36 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 36 L C 2.422 179.266 176.870 -0.044 0.000 1.071 36 L CA 1.687 56.483 54.840 -0.073 0.000 0.749 36 L CB -0.461 41.516 42.059 -0.138 0.000 0.890 36 L HN -0.087 nan 8.230 nan 0.000 0.431 37 V N -0.024 119.867 119.914 -0.040 0.000 2.332 37 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 37 V C 2.518 178.611 176.094 -0.002 0.000 1.055 37 V CA 2.275 64.566 62.300 -0.015 0.000 1.038 37 V CB -0.545 31.269 31.823 -0.015 0.000 0.651 37 V HN 0.460 nan 8.190 nan 0.000 0.450 38 I N -0.648 119.916 120.570 -0.009 0.000 2.315 38 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 38 I C 2.347 178.472 176.117 0.013 0.000 1.117 38 I CA 1.071 62.369 61.300 -0.002 0.000 1.404 38 I CB -0.355 37.638 38.000 -0.011 0.000 1.071 38 I HN 0.152 nan 8.210 nan 0.000 0.419 39 V N 1.174 121.093 119.914 0.009 0.000 2.427 39 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 39 V C 2.392 178.513 176.094 0.045 0.000 1.051 39 V CA 1.534 63.849 62.300 0.025 0.000 1.048 39 V CB -0.412 31.416 31.823 0.008 0.000 0.666 39 V HN 0.354 nan 8.190 nan 0.000 0.456 40 L N -0.792 120.448 121.223 0.030 0.000 2.012 40 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 40 L C 2.417 179.349 176.870 0.104 0.000 1.073 40 L CA 1.660 56.528 54.840 0.047 0.000 0.748 40 L CB -0.625 41.454 42.059 0.034 0.000 0.891 40 L HN 0.293 nan 8.230 nan 0.000 0.431 41 L N -0.377 120.898 121.223 0.087 0.000 1.994 41 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 41 L C 2.927 179.880 176.870 0.138 0.000 1.071 41 L CA 1.303 56.205 54.840 0.103 0.000 0.745 41 L CB -0.870 41.218 42.059 0.049 0.000 0.892 41 L HN 0.234 nan 8.230 nan 0.000 0.431 42 A N 0.448 123.330 122.820 0.103 0.000 1.908 42 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 42 A C 2.403 180.119 177.584 0.220 0.000 1.181 42 A CA 1.807 53.922 52.037 0.130 0.000 0.627 42 A CB -1.334 17.712 19.000 0.077 0.000 0.818 42 A HN 0.471 nan 8.150 nan 0.000 0.445 43 G N -0.756 108.167 108.800 0.205 0.000 2.418 43 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 43 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 43 G C 1.816 176.943 174.900 0.379 0.000 1.158 43 G CA 1.324 46.592 45.100 0.279 0.000 0.771 43 G HN 0.497 nan 8.290 nan 0.000 0.545 44 S N -0.374 115.541 115.700 0.359 0.000 2.368 44 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 44 S C 1.958 176.798 174.600 0.400 0.000 1.030 44 S CA 1.203 59.641 58.200 0.398 0.000 0.999 44 S CB -0.444 62.973 63.200 0.362 0.000 0.844 44 S HN 0.526 nan 8.310 nan 0.000 0.459 45 Y N 2.142 122.601 120.300 0.265 0.000 2.145 45 Y HA -0.052 4.498 4.550 -0.000 0.000 0.286 45 Y C 1.903 177.943 175.900 0.234 0.000 1.145 45 Y CA 1.325 59.595 58.100 0.284 0.000 1.148 45 Y CB -0.368 38.157 38.460 0.108 0.000 0.981 45 Y HN 0.122 nan 8.280 nan 0.000 0.507 46 L N -0.435 120.964 121.223 0.292 0.000 2.141 46 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 46 L C 2.746 179.652 176.870 0.059 0.000 1.094 46 L CA 0.939 55.871 54.840 0.154 0.000 0.763 46 L CB -0.888 41.291 42.059 0.200 0.000 0.908 46 L HN 0.336 nan 8.230 nan 0.000 0.437 47 A N -0.239 122.627 122.820 0.075 0.000 1.902 47 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 47 A C 2.343 179.840 177.584 -0.146 0.000 1.181 47 A CA 1.734 53.727 52.037 -0.075 0.000 0.623 47 A CB -0.784 18.082 19.000 -0.223 0.000 0.818 47 A HN 0.175 nan 8.150 nan 0.000 0.443 48 V N -0.343 119.485 119.914 -0.144 0.000 2.343 48 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 48 V C 2.497 178.469 176.094 -0.203 0.000 1.051 48 V CA 1.933 64.085 62.300 -0.247 0.000 1.036 48 V CB -0.739 30.810 31.823 -0.457 0.000 0.654 48 V HN 0.591 nan 8.190 nan 0.000 0.451 49 L N 0.687 121.798 121.223 -0.187 0.000 2.083 49 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 49 L C 2.342 179.167 176.870 -0.075 0.000 1.083 49 L CA 2.409 57.156 54.840 -0.155 0.000 0.752 49 L CB -0.725 41.225 42.059 -0.182 0.000 0.899 49 L HN 0.233 nan 8.230 nan 0.000 0.433 50 A N -1.441 121.354 122.820 -0.040 0.000 1.970 50 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 50 A C 2.122 179.709 177.584 0.005 0.000 1.170 50 A CA 1.116 53.175 52.037 0.037 0.000 0.645 50 A CB -0.329 18.737 19.000 0.110 0.000 0.816 50 A HN 0.478 nan 8.150 nan 0.000 0.447 51 E N 0.276 120.434 120.200 -0.071 0.000 2.122 51 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 51 E C 0.479 177.026 176.600 -0.088 0.000 0.977 51 E CA 0.096 56.438 56.400 -0.096 0.000 0.820 51 E CB -0.142 29.457 29.700 -0.170 0.000 0.770 51 E HN 0.492 nan 8.360 nan 0.000 0.462 52 R N 0.104 120.544 120.500 -0.101 0.000 2.570 52 R HA 0.180 4.520 4.340 -0.000 0.000 0.277 52 R C 0.998 177.268 176.300 -0.051 0.000 1.039 52 R CA 0.959 57.007 56.100 -0.087 0.000 1.065 52 R CB 0.317 30.557 30.300 -0.100 0.000 0.964 52 R HN 0.330 nan 8.270 nan 0.000 0.428 53 G N 0.761 109.536 108.800 -0.042 0.000 2.238 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 53 G C -0.094 174.795 174.900 -0.019 0.000 0.996 53 G CA -0.137 44.950 45.100 -0.022 0.000 0.632 53 G HN 0.810 nan 8.290 nan 0.000 0.503 54 A N 2.168 124.970 122.820 -0.029 0.000 2.273 54 A HA 0.749 5.069 4.320 -0.000 0.000 0.320 54 A C -1.694 175.870 177.584 -0.035 0.000 1.358 54 A CA -1.190 50.831 52.037 -0.027 0.000 0.910 54 A CB 0.736 19.718 19.000 -0.030 0.000 1.159 54 A HN 0.236 nan 8.150 nan 0.000 0.526 55 P HA 0.149 nan 4.420 nan 0.000 0.262 55 P C 0.990 178.272 177.300 -0.030 0.000 1.182 55 P CA 1.677 64.760 63.100 -0.028 0.000 0.761 55 P CB 0.890 32.579 31.700 -0.019 0.000 0.795 56 G N 1.903 110.681 108.800 -0.038 0.000 2.258 56 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.233 56 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.233 56 G C 0.407 175.267 174.900 -0.068 0.000 1.006 56 G CA 0.084 45.160 45.100 -0.041 0.000 0.620 56 G HN 0.890 nan 8.290 nan 0.000 0.511 57 A N 0.184 122.957 122.820 -0.078 0.000 2.511 57 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 57 A C 1.070 178.570 177.584 -0.139 0.000 1.069 57 A CA 1.433 53.399 52.037 -0.117 0.000 0.763 57 A CB 0.230 19.162 19.000 -0.112 0.000 1.001 57 A HN 0.553 nan 8.150 nan 0.000 0.498 58 Q N 0.861 120.548 119.800 -0.188 0.000 2.280 58 Q HA 0.128 4.468 4.340 -0.000 0.000 0.228 58 Q C -0.109 175.779 176.000 -0.186 0.000 0.857 58 Q CA -0.226 55.473 55.803 -0.173 0.000 0.939 58 Q CB 0.362 28.989 28.738 -0.186 0.000 1.114 58 Q HN 0.612 nan 8.270 nan 0.000 0.514 59 L N 2.505 123.578 121.223 -0.251 0.000 2.583 59 L HA 0.186 4.526 4.340 -0.000 0.000 0.239 59 L C 0.403 177.119 176.870 -0.256 0.000 1.347 59 L CA 0.421 55.084 54.840 -0.295 0.000 1.246 59 L CB -0.312 41.442 42.059 -0.508 0.000 1.496 59 L HN 0.203 nan 8.230 nan 0.000 0.413 60 I N -1.873 118.572 120.570 -0.208 0.000 4.050 60 I HA 0.351 4.521 4.170 -0.000 0.000 0.327 60 I C -0.223 175.723 176.117 -0.286 0.000 1.473 60 I CA -0.112 61.050 61.300 -0.231 0.000 1.124 60 I CB 0.265 38.160 38.000 -0.175 0.000 1.129 60 I HN 0.317 nan 8.210 nan 0.000 0.428 61 T N -3.614 110.783 114.554 -0.262 0.000 2.893 61 T HA 0.458 4.808 4.350 -0.000 0.000 0.293 61 T C 0.275 174.831 174.700 -0.240 0.000 1.027 61 T CA -0.509 61.421 62.100 -0.283 0.000 0.988 61 T CB 1.545 70.347 68.868 -0.109 0.000 1.043 61 T HN 0.152 nan 8.240 nan 0.000 0.461 62 Y N 1.143 121.470 120.300 0.046 0.000 2.181 62 Y HA 0.022 4.572 4.550 -0.000 0.000 0.288 62 Y C -0.660 175.311 175.900 0.119 0.000 1.146 62 Y CA 1.232 59.384 58.100 0.086 0.000 1.164 62 Y CB -1.929 36.587 38.460 0.094 0.000 0.982 62 Y HN 0.520 nan 8.280 nan 0.000 0.515 63 P HA -0.203 nan 4.420 nan 0.000 0.215 63 P C 1.101 178.535 177.300 0.222 0.000 1.157 63 P CA 2.150 65.367 63.100 0.194 0.000 0.868 63 P CB -0.109 31.668 31.700 0.129 0.000 0.788 64 R N -0.330 120.284 120.500 0.191 0.000 2.148 64 R HA 0.124 4.464 4.340 -0.000 0.000 0.223 64 R C 2.095 178.604 176.300 0.348 0.000 1.088 64 R CA 1.317 57.582 56.100 0.274 0.000 0.985 64 R CB -1.362 29.050 30.300 0.186 0.000 0.880 64 R HN 0.005 nan 8.270 nan 0.000 0.451 65 A N 1.941 124.913 122.820 0.253 0.000 1.933 65 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 65 A C 2.139 179.998 177.584 0.458 0.000 1.175 65 A CA 1.156 53.380 52.037 0.312 0.000 0.628 65 A CB -0.388 18.718 19.000 0.177 0.000 0.814 65 A HN 0.338 nan 8.150 nan 0.000 0.444 66 L N -0.995 120.451 121.223 0.372 0.000 2.141 66 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 66 L C 2.165 179.237 176.870 0.337 0.000 1.094 66 L CA 1.775 56.809 54.840 0.323 0.000 0.763 66 L CB -0.690 41.531 42.059 0.271 0.000 0.908 66 L HN 0.704 nan 8.230 nan 0.000 0.437 67 W N -0.998 120.412 121.300 0.184 0.000 2.381 67 W HA -0.280 4.380 4.660 -0.000 0.000 0.301 67 W C 2.175 178.794 176.519 0.166 0.000 1.205 67 W CA 1.026 58.464 57.345 0.155 0.000 1.285 67 W CB -0.653 28.900 29.460 0.155 0.000 1.133 67 W HN 0.447 nan 8.180 nan 0.000 0.521 68 W N 2.065 123.359 121.300 -0.011 0.000 2.338 68 W HA -0.205 4.455 4.660 -0.000 0.000 0.304 68 W C 2.536 178.984 176.519 -0.119 0.000 1.212 68 W CA 2.895 60.159 57.345 -0.135 0.000 1.264 68 W CB -0.802 28.656 29.460 -0.003 0.000 1.142 68 W HN -0.286 nan 8.180 nan 0.000 0.512 69 S N 0.209 115.755 115.700 -0.257 0.000 2.368 69 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 69 S C 1.816 176.173 174.600 -0.405 0.000 1.030 69 S CA 1.735 59.645 58.200 -0.483 0.000 0.999 69 S CB -0.681 62.491 63.200 -0.048 0.000 0.844 69 S HN 0.162 nan 8.310 nan 0.000 0.459 70 V N 1.817 121.578 119.914 -0.255 0.000 2.358 70 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 70 V C 2.243 178.107 176.094 -0.384 0.000 1.047 70 V CA 1.572 63.746 62.300 -0.211 0.000 1.035 70 V CB -0.695 31.092 31.823 -0.060 0.000 0.658 70 V HN 0.492 nan 8.190 nan 0.000 0.452 71 E N 0.152 119.973 120.200 -0.631 0.000 2.085 71 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 71 E C 2.288 178.586 176.600 -0.503 0.000 0.994 71 E CA 1.919 57.923 56.400 -0.659 0.000 0.801 71 E CB -0.346 28.916 29.700 -0.730 0.000 0.743 71 E HN 0.588 nan 8.360 nan 0.000 0.453 72 T N 0.930 115.122 114.554 -0.603 0.000 2.737 72 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 72 T C 2.045 176.560 174.700 -0.308 0.000 1.038 72 T CA 1.220 63.014 62.100 -0.509 0.000 1.144 72 T CB -0.246 68.119 68.868 -0.838 0.000 0.866 72 T HN 0.257 nan 8.240 nan 0.000 0.434 73 A N 1.724 124.386 122.820 -0.262 0.000 1.972 73 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 73 A C 2.507 180.100 177.584 0.014 0.000 1.169 73 A CA 2.095 54.088 52.037 -0.072 0.000 0.635 73 A CB -0.983 18.012 19.000 -0.008 0.000 0.810 73 A HN 0.630 nan 8.150 nan 0.000 0.446 74 T N -3.663 110.820 114.554 -0.118 0.000 3.081 74 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 74 T C 0.918 175.453 174.700 -0.276 0.000 1.100 74 T CA 1.300 63.250 62.100 -0.251 0.000 1.038 74 T CB -0.872 67.822 68.868 -0.291 0.000 0.962 74 T HN 1.469 nan 8.240 nan 0.000 0.516 75 T N -0.773 113.639 114.554 -0.236 0.000 4.039 75 T HA -0.230 4.120 4.350 -0.000 0.000 0.352 75 T C 0.865 175.413 174.700 -0.253 0.000 0.756 75 T CA 0.530 62.504 62.100 -0.211 0.000 1.923 75 T CB -2.774 66.002 68.868 -0.152 0.000 1.848 75 T HN 0.384 nan 8.240 nan 0.000 0.835 76 V N 0.935 120.638 119.914 -0.351 0.000 2.809 76 V HA 0.312 4.432 4.120 -0.000 0.000 0.256 76 V C 2.271 178.109 176.094 -0.426 0.000 1.080 76 V CA 2.119 64.151 62.300 -0.446 0.000 1.102 76 V CB -0.982 30.435 31.823 -0.677 0.000 0.705 76 V HN 2.202 nan 8.190 nan 0.000 0.475 77 G N -1.000 107.606 108.800 -0.323 0.000 2.272 77 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.280 77 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.280 77 G C 0.296 175.188 174.900 -0.013 0.000 1.067 77 G CA 0.740 45.751 45.100 -0.148 0.000 0.902 77 G HN 0.589 nan 8.290 nan 0.000 0.500 78 Y N -0.430 119.879 120.300 0.015 0.000 2.314 78 Y HA 0.183 4.733 4.550 -0.000 0.000 0.293 78 Y C 2.533 178.493 175.900 0.100 0.000 1.129 78 Y CA 0.539 58.681 58.100 0.070 0.000 1.201 78 Y CB 0.224 38.753 38.460 0.115 0.000 0.999 78 Y HN 1.021 nan 8.280 nan 0.000 0.541 79 G N 1.056 110.019 108.800 0.273 0.000 2.160 79 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 79 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 79 G C 0.402 175.493 174.900 0.319 0.000 1.008 79 G CA 0.621 45.891 45.100 0.284 0.000 0.724 79 G HN 0.571 nan 8.290 nan 0.000 0.514 80 D N -0.691 119.887 120.400 0.296 0.000 2.333 80 D HA 0.177 4.817 4.640 -0.000 0.000 0.208 80 D C 1.040 177.425 176.300 0.141 0.000 0.984 80 D CA 0.463 54.596 54.000 0.222 0.000 0.873 80 D CB 0.364 41.314 40.800 0.251 0.000 0.935 80 D HN 0.518 nan 8.370 nan 0.000 0.521 81 L N 0.019 121.358 121.223 0.192 0.000 2.472 81 L HA 0.480 4.820 4.340 -0.000 0.000 0.260 81 L C -1.660 175.312 176.870 0.170 0.000 0.963 81 L CA -1.341 53.521 54.840 0.036 0.000 0.829 81 L CB 2.238 44.395 42.059 0.162 0.000 1.348 81 L HN 0.012 nan 8.230 nan 0.000 0.408 82 Y N 1.307 121.618 120.300 0.019 0.000 2.573 82 Y HA 0.621 5.171 4.550 -0.000 0.000 0.328 82 Y C -3.097 172.708 175.900 -0.159 0.000 1.170 82 Y CA -2.322 55.784 58.100 0.011 0.000 1.078 82 Y CB 0.531 39.064 38.460 0.122 0.000 1.341 82 Y HN 0.277 nan 8.280 nan 0.000 0.459 83 P HA 0.194 nan 4.420 nan 0.000 0.275 83 P C 0.376 177.727 177.300 0.086 0.000 1.228 83 P CA -0.174 62.872 63.100 -0.089 0.000 0.786 83 P CB 2.372 34.004 31.700 -0.112 0.000 0.927 84 V N -1.141 118.784 119.914 0.019 0.000 3.556 84 V HA 0.159 4.279 4.120 -0.000 0.000 0.287 84 V C 0.853 176.946 176.094 -0.002 0.000 1.422 84 V CA 0.592 62.921 62.300 0.049 0.000 1.038 84 V CB -0.517 31.331 31.823 0.040 0.000 0.850 84 V HN 0.666 nan 8.190 nan 0.000 0.437 85 T N -2.217 112.322 114.554 -0.024 0.000 2.943 85 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 85 T C 0.823 175.474 174.700 -0.081 0.000 1.015 85 T CA 0.074 62.147 62.100 -0.046 0.000 1.042 85 T CB 2.322 71.181 68.868 -0.015 0.000 1.055 85 T HN 0.123 nan 8.240 nan 0.000 0.500 86 L N 0.548 121.653 121.223 -0.196 0.000 1.989 86 L HA 0.096 4.436 4.340 -0.000 0.000 0.211 86 L C 2.225 178.922 176.870 -0.288 0.000 1.071 86 L CA 1.654 56.290 54.840 -0.339 0.000 0.749 86 L CB -1.120 40.568 42.059 -0.619 0.000 0.890 86 L HN 0.875 nan 8.230 nan 0.000 0.431 87 W N -0.487 120.818 121.300 0.008 0.000 2.388 87 W HA -0.018 4.642 4.660 -0.000 0.000 0.294 87 W C 2.413 178.942 176.519 0.017 0.000 1.212 87 W CA 0.595 57.949 57.345 0.015 0.000 1.271 87 W CB -0.793 28.672 29.460 0.007 0.000 1.126 87 W HN 0.327 nan 8.180 nan 0.000 0.535 88 G N 0.625 109.529 108.800 0.174 0.000 2.418 88 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 88 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 88 G C 1.492 176.458 174.900 0.109 0.000 1.158 88 G CA 0.732 45.877 45.100 0.076 0.000 0.771 88 G HN 0.186 nan 8.290 nan 0.000 0.545 89 R N -0.676 119.875 120.500 0.085 0.000 2.092 89 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 89 R C 2.646 179.026 176.300 0.134 0.000 1.119 89 R CA 1.119 57.282 56.100 0.104 0.000 0.970 89 R CB -0.609 29.714 30.300 0.039 0.000 0.864 89 R HN 0.366 nan 8.270 nan 0.000 0.440 90 C N -0.036 119.347 119.300 0.138 0.000 2.429 90 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 90 C C 2.673 177.783 174.990 0.201 0.000 1.262 90 C CA 0.469 59.590 59.018 0.173 0.000 1.733 90 C CB -0.571 27.329 27.740 0.265 0.000 2.010 90 C HN 0.293 nan 8.230 nan 0.000 0.483 91 V N 1.399 121.456 119.914 0.238 0.000 2.343 91 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 91 V C 2.711 178.987 176.094 0.304 0.000 1.051 91 V CA 2.219 64.673 62.300 0.258 0.000 1.036 91 V CB -1.274 30.716 31.823 0.278 0.000 0.654 91 V HN 0.607 nan 8.190 nan 0.000 0.451 92 A N -0.151 122.896 122.820 0.378 0.000 1.883 92 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 92 A C 2.397 180.084 177.584 0.170 0.000 1.186 92 A CA 2.278 54.552 52.037 0.395 0.000 0.624 92 A CB -0.781 18.495 19.000 0.462 0.000 0.822 92 A HN 0.350 nan 8.150 nan 0.000 0.444 93 V N -0.357 119.642 119.914 0.143 0.000 2.343 93 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 93 V C 2.558 178.692 176.094 0.068 0.000 1.051 93 V CA 1.983 64.334 62.300 0.085 0.000 1.036 93 V CB -0.756 31.113 31.823 0.076 0.000 0.654 93 V HN 0.389 nan 8.190 nan 0.000 0.451 94 V N -0.324 119.644 119.914 0.089 0.000 2.407 94 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 94 V C 2.381 178.499 176.094 0.041 0.000 1.055 94 V CA 1.791 64.132 62.300 0.068 0.000 1.049 94 V CB -0.362 31.513 31.823 0.086 0.000 0.662 94 V HN 0.426 nan 8.190 nan 0.000 0.455 95 V N -0.431 119.503 119.914 0.034 0.000 2.358 95 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 95 V C 2.341 178.404 176.094 -0.051 0.000 1.047 95 V CA 2.189 64.470 62.300 -0.031 0.000 1.035 95 V CB -0.619 31.130 31.823 -0.123 0.000 0.658 95 V HN 0.451 nan 8.190 nan 0.000 0.452 96 M N -0.416 119.158 119.600 -0.043 0.000 2.065 96 M HA -0.163 4.317 4.480 -0.000 0.000 0.259 96 M C 2.261 178.559 176.300 -0.004 0.000 1.069 96 M CA 1.748 57.025 55.300 -0.038 0.000 1.110 96 M CB -0.701 31.885 32.600 -0.023 0.000 1.328 96 M HN 0.210 nan 8.290 nan 0.000 0.405 97 V N 0.563 120.481 119.914 0.008 0.000 2.343 97 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 97 V C 2.680 178.781 176.094 0.012 0.000 1.051 97 V CA 2.005 64.314 62.300 0.014 0.000 1.036 97 V CB -1.225 30.610 31.823 0.019 0.000 0.654 97 V HN 0.536 nan 8.190 nan 0.000 0.451 98 A N 0.377 123.199 122.820 0.004 0.000 1.902 98 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 98 A C 2.399 179.972 177.584 -0.018 0.000 1.181 98 A CA 1.938 53.968 52.037 -0.012 0.000 0.623 98 A CB -1.126 17.864 19.000 -0.017 0.000 0.818 98 A HN 0.520 nan 8.150 nan 0.000 0.443 99 G N -0.044 108.763 108.800 0.013 0.000 2.404 99 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 99 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 99 G C 1.535 176.569 174.900 0.224 0.000 1.174 99 G CA 1.025 46.183 45.100 0.098 0.000 0.780 99 G HN 0.449 nan 8.290 nan 0.000 0.537 100 I N 0.897 121.552 120.570 0.141 0.000 2.208 100 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 100 I C 2.967 179.150 176.117 0.110 0.000 1.097 100 I CA 1.454 62.834 61.300 0.133 0.000 1.363 100 I CB -0.438 37.595 38.000 0.054 0.000 1.051 100 I HN 0.110 nan 8.210 nan 0.000 0.413 101 T N -0.072 114.514 114.554 0.053 0.000 2.777 101 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 101 T C 2.140 176.838 174.700 -0.002 0.000 1.040 101 T CA 1.730 63.843 62.100 0.022 0.000 1.141 101 T CB -0.114 68.756 68.868 0.003 0.000 0.868 101 T HN 0.283 nan 8.240 nan 0.000 0.444 102 S N 0.975 116.640 115.700 -0.058 0.000 2.356 102 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 102 S C 1.715 176.209 174.600 -0.178 0.000 1.032 102 S CA 1.117 59.216 58.200 -0.168 0.000 1.005 102 S CB -0.529 62.478 63.200 -0.321 0.000 0.867 102 S HN 0.466 nan 8.310 nan 0.000 0.449 103 F N 1.680 121.626 119.950 -0.008 0.000 2.234 103 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 103 F C 2.597 178.398 175.800 0.002 0.000 1.087 103 F CA 0.776 58.775 58.000 -0.002 0.000 1.340 103 F CB -0.745 38.248 39.000 -0.012 0.000 1.031 103 F HN 0.307 nan 8.300 nan 0.000 0.500 104 G N -0.168 108.728 108.800 0.160 0.000 2.421 104 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 104 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 104 G C 1.654 176.583 174.900 0.049 0.000 1.143 104 G CA 0.445 45.600 45.100 0.091 0.000 0.784 104 G HN 0.387 nan 8.290 nan 0.000 0.541 105 L N 0.568 121.806 121.223 0.026 0.000 2.141 105 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 105 L C 2.726 179.603 176.870 0.011 0.000 1.094 105 L CA 0.659 55.501 54.840 0.003 0.000 0.763 105 L CB -0.019 42.032 42.059 -0.013 0.000 0.908 105 L HN 0.088 nan 8.230 nan 0.000 0.437 106 V N -0.465 119.469 119.914 0.032 0.000 2.427 106 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 106 V C 2.492 178.623 176.094 0.062 0.000 1.051 106 V CA 2.164 64.504 62.300 0.067 0.000 1.048 106 V CB -0.651 31.225 31.823 0.089 0.000 0.666 106 V HN 0.505 nan 8.190 nan 0.000 0.456 107 T N 0.537 115.130 114.554 0.064 0.000 2.746 107 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 107 T C 2.060 176.755 174.700 -0.009 0.000 1.039 107 T CA 1.592 63.722 62.100 0.050 0.000 1.142 107 T CB -0.368 68.539 68.868 0.065 0.000 0.866 107 T HN 0.561 nan 8.240 nan 0.000 0.444 108 A N 1.235 124.039 122.820 -0.027 0.000 1.969 108 A HA 0.236 4.556 4.320 -0.000 0.000 0.218 108 A C 2.587 180.067 177.584 -0.174 0.000 1.169 108 A CA 1.650 53.643 52.037 -0.074 0.000 0.635 108 A CB -0.905 18.063 19.000 -0.054 0.000 0.810 108 A HN 0.497 nan 8.150 nan 0.000 0.445 109 A N -0.222 122.488 122.820 -0.183 0.000 1.898 109 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 109 A C 2.124 179.379 177.584 -0.547 0.000 1.181 109 A CA 1.321 53.118 52.037 -0.400 0.000 0.620 109 A CB -0.534 18.332 19.000 -0.224 0.000 0.819 109 A HN 0.453 nan 8.150 nan 0.000 0.442 110 L N -0.780 120.295 121.223 -0.248 0.000 2.083 110 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 110 L C 3.077 179.680 176.870 -0.445 0.000 1.083 110 L CA 0.960 55.642 54.840 -0.263 0.000 0.752 110 L CB -0.514 41.463 42.059 -0.137 0.000 0.899 110 L HN 0.452 nan 8.230 nan 0.000 0.433 111 A N -0.390 122.287 122.820 -0.237 0.000 1.873 111 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 111 A C 2.356 179.838 177.584 -0.170 0.000 1.186 111 A CA 2.262 54.232 52.037 -0.111 0.000 0.616 111 A CB -0.896 18.075 19.000 -0.050 0.000 0.823 111 A HN 0.351 nan 8.150 nan 0.000 0.442 112 T N -1.608 112.751 114.554 -0.325 0.000 2.788 112 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 112 T C 1.473 175.958 174.700 -0.359 0.000 1.044 112 T CA 1.515 63.366 62.100 -0.414 0.000 1.139 112 T CB -0.308 68.118 68.868 -0.736 0.000 0.867 112 T HN 0.732 nan 8.240 nan 0.000 0.454 113 W N 1.476 122.392 121.300 -0.639 0.000 2.379 113 W HA -0.035 4.625 4.660 -0.000 0.000 0.307 113 W C 1.443 177.929 176.519 -0.055 0.000 1.200 113 W CA 0.543 57.686 57.345 -0.336 0.000 1.297 113 W CB -0.750 28.572 29.460 -0.229 0.000 1.140 113 W HN 0.162 nan 8.180 nan 0.000 0.507 114 F N 0.157 120.008 119.950 -0.165 0.000 2.171 114 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 114 F C 2.398 178.066 175.800 -0.219 0.000 1.090 114 F CA 1.332 59.141 58.000 -0.319 0.000 1.293 114 F CB -1.563 37.328 39.000 -0.181 0.000 1.013 114 F HN -0.289 nan 8.300 nan 0.000 0.486 115 V N 0.016 119.953 119.914 0.039 0.000 2.343 115 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 115 V C 2.698 178.776 176.094 -0.027 0.000 1.051 115 V CA 1.951 64.247 62.300 -0.006 0.000 1.036 115 V CB -1.506 30.301 31.823 -0.027 0.000 0.654 115 V HN 0.442 nan 8.190 nan 0.000 0.451 116 G N -0.102 108.678 108.800 -0.033 0.000 2.418 116 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 116 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 116 G C 1.722 176.614 174.900 -0.013 0.000 1.158 116 G CA 0.426 45.524 45.100 -0.004 0.000 0.771 116 G HN 0.320 nan 8.290 nan 0.000 0.545 117 R N 0.390 120.852 120.500 -0.064 0.000 2.075 117 R HA -0.026 4.313 4.340 -0.000 0.000 0.232 117 R C 2.360 178.620 176.300 -0.066 0.000 1.126 117 R CA 1.330 57.380 56.100 -0.084 0.000 0.963 117 R CB -0.780 29.398 30.300 -0.204 0.000 0.858 117 R HN 0.432 nan 8.270 nan 0.000 0.435 118 E N 0.979 121.138 120.200 -0.069 0.000 2.204 118 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 118 E C 1.836 178.414 176.600 -0.036 0.000 0.990 118 E CA 1.145 57.510 56.400 -0.059 0.000 0.821 118 E CB 0.080 29.746 29.700 -0.057 0.000 0.750 118 E HN 0.173 nan 8.360 nan 0.000 0.477 119 Q N 0.426 120.211 119.800 -0.025 0.000 2.016 119 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 119 Q C 2.125 178.119 176.000 -0.009 0.000 0.978 119 Q CA 1.692 57.487 55.803 -0.014 0.000 0.833 119 Q CB -0.366 28.369 28.738 -0.006 0.000 0.895 119 Q HN 0.504 nan 8.270 nan 0.000 0.427 120 E N 0.729 120.926 120.200 -0.006 0.000 2.023 120 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 120 E C 2.061 178.657 176.600 -0.007 0.000 1.003 120 E CA 1.084 57.484 56.400 0.001 0.000 0.809 120 E CB -0.250 29.455 29.700 0.009 0.000 0.755 120 E HN 0.201 nan 8.360 nan 0.000 0.449 121 R N 0.517 121.007 120.500 -0.017 0.000 2.261 121 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 121 R C 2.056 178.344 176.300 -0.020 0.000 1.141 121 R CA 1.652 57.739 56.100 -0.022 0.000 1.001 121 R CB -0.071 30.206 30.300 -0.039 0.000 0.866 121 R HN 0.069 nan 8.270 nan 0.000 0.468 122 R N 0.325 120.814 120.500 -0.018 0.000 2.362 122 R HA 0.179 4.519 4.340 -0.000 0.000 0.227 122 R C 1.035 177.329 176.300 -0.009 0.000 0.905 122 R CA 0.652 56.742 56.100 -0.015 0.000 1.067 122 R CB -0.625 29.665 30.300 -0.017 0.000 1.078 122 R HN 0.413 nan 8.270 nan 0.000 0.516 123 G N -0.783 108.014 108.800 -0.006 0.000 2.350 123 G HA2 0.004 3.964 3.960 -0.000 0.000 0.298 123 G HA3 0.004 3.964 3.960 -0.000 0.000 0.298 123 G C 0.236 175.135 174.900 -0.001 0.000 1.037 123 G CA 1.191 46.290 45.100 -0.002 0.000 1.074 123 G HN 1.722 nan 8.290 nan 0.000 0.511 124 H N 0.000 119.069 119.070 -0.001 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 124 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496