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 3fb6_1_C DATA FIRST_RESID 25 DATA SEQUENCE QWRAAGAATV LLVIVLLAGS YLAVLAERGA PGAQLITYPR ALWWSVETAT DATA SEQUENCE TVGYGDLYPV TLWGRCVAVV VMVAGITSFG LVTAALATWF 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 25 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 25 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 26 W N 1.203 122.498 121.300 -0.009 0.000 2.329 26 W HA 0.144 4.804 4.660 -0.000 0.000 0.324 26 W C 2.579 179.090 176.519 -0.013 0.000 1.222 26 W CA 3.389 60.728 57.345 -0.009 0.000 1.270 26 W CB -1.184 28.272 29.460 -0.007 0.000 1.167 26 W HN 1.207 nan 8.180 nan 0.000 0.467 27 R N 0.763 121.256 120.500 -0.013 0.000 2.319 27 R HA 0.517 4.857 4.340 -0.000 0.000 0.204 27 R C 1.913 178.202 176.300 -0.019 0.000 0.954 27 R CA 1.665 57.756 56.100 -0.016 0.000 1.066 27 R CB -1.429 28.863 30.300 -0.013 0.000 0.991 27 R HN 1.195 nan 8.270 nan 0.000 0.486 28 A N -0.523 122.287 122.820 -0.017 0.000 2.095 28 A HA 0.529 4.849 4.320 -0.000 0.000 0.212 28 A C 2.451 180.022 177.584 -0.023 0.000 1.162 28 A CA 0.884 52.910 52.037 -0.018 0.000 0.753 28 A CB 0.003 18.994 19.000 -0.014 0.000 0.840 28 A HN 0.714 nan 8.150 nan 0.000 0.468 29 A N -0.492 122.313 122.820 -0.024 0.000 2.132 29 A HA 0.338 4.658 4.320 -0.000 0.000 0.213 29 A C 2.022 179.581 177.584 -0.042 0.000 1.154 29 A CA 1.058 53.077 52.037 -0.030 0.000 0.753 29 A CB -0.802 18.183 19.000 -0.025 0.000 0.826 29 A HN 0.654 nan 8.150 nan 0.000 0.469 30 G N -0.703 108.074 108.800 -0.039 0.000 2.708 30 G HA2 0.164 4.124 3.960 -0.000 0.000 0.210 30 G HA3 0.164 4.124 3.960 -0.000 0.000 0.210 30 G C 1.214 176.083 174.900 -0.053 0.000 1.141 30 G CA 0.839 45.909 45.100 -0.049 0.000 0.788 30 G HN 0.649 nan 8.290 nan 0.000 0.531 31 A N 0.529 123.322 122.820 -0.046 0.000 2.072 31 A HA 0.499 4.819 4.320 -0.000 0.000 0.216 31 A C 2.652 180.202 177.584 -0.056 0.000 1.156 31 A CA 1.420 53.431 52.037 -0.044 0.000 0.701 31 A CB -0.287 18.693 19.000 -0.033 0.000 0.816 31 A HN 0.544 nan 8.150 nan 0.000 0.458 32 A N -0.539 122.240 122.820 -0.068 0.000 1.978 32 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 32 A C 2.228 179.742 177.584 -0.117 0.000 1.170 32 A CA 2.256 54.240 52.037 -0.087 0.000 0.636 32 A CB -1.167 17.773 19.000 -0.100 0.000 0.810 32 A HN 0.391 nan 8.150 nan 0.000 0.448 33 T N -0.314 114.166 114.554 -0.124 0.000 2.720 33 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 33 T C 1.879 176.523 174.700 -0.092 0.000 1.037 33 T CA 1.583 63.601 62.100 -0.135 0.000 1.144 33 T CB -0.423 68.379 68.868 -0.110 0.000 0.864 33 T HN 0.192 nan 8.240 nan 0.000 0.444 34 V N 1.225 121.098 119.914 -0.067 0.000 2.237 34 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 34 V C 2.407 178.472 176.094 -0.047 0.000 1.046 34 V CA 1.494 63.765 62.300 -0.048 0.000 1.007 34 V CB -0.716 31.083 31.823 -0.039 0.000 0.638 34 V HN 0.306 nan 8.190 nan 0.000 0.445 35 L N -0.650 120.543 121.223 -0.050 0.000 1.990 35 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 35 L C 2.295 179.138 176.870 -0.045 0.000 1.072 35 L CA 2.018 56.833 54.840 -0.042 0.000 0.755 35 L CB -0.686 41.348 42.059 -0.042 0.000 0.889 35 L HN 0.300 nan 8.230 nan 0.000 0.432 36 L N -1.033 120.147 121.223 -0.071 0.000 1.997 36 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 36 L C 2.444 179.288 176.870 -0.044 0.000 1.074 36 L CA 2.082 56.877 54.840 -0.075 0.000 0.763 36 L CB -0.863 41.106 42.059 -0.149 0.000 0.890 36 L HN 0.141 nan 8.230 nan 0.000 0.434 37 V N -0.175 119.713 119.914 -0.044 0.000 2.453 37 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 37 V C 2.500 178.591 176.094 -0.005 0.000 1.068 37 V CA 2.159 64.448 62.300 -0.017 0.000 1.070 37 V CB -0.595 31.217 31.823 -0.019 0.000 0.664 37 V HN 0.466 nan 8.190 nan 0.000 0.461 38 I N -0.651 119.912 120.570 -0.012 0.000 2.233 38 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 38 I C 2.366 178.490 176.117 0.011 0.000 1.093 38 I CA 1.106 62.403 61.300 -0.006 0.000 1.380 38 I CB -0.405 37.587 38.000 -0.013 0.000 1.067 38 I HN 0.139 nan 8.210 nan 0.000 0.413 39 V N 1.280 121.199 119.914 0.009 0.000 2.407 39 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 39 V C 2.424 178.543 176.094 0.041 0.000 1.055 39 V CA 1.582 63.897 62.300 0.025 0.000 1.049 39 V CB -0.496 31.333 31.823 0.011 0.000 0.662 39 V HN 0.362 nan 8.190 nan 0.000 0.455 40 L N -0.838 120.400 121.223 0.026 0.000 2.017 40 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 40 L C 2.427 179.351 176.870 0.090 0.000 1.073 40 L CA 1.675 56.538 54.840 0.039 0.000 0.745 40 L CB -0.558 41.517 42.059 0.028 0.000 0.894 40 L HN 0.312 nan 8.230 nan 0.000 0.432 41 L N -0.451 120.817 121.223 0.076 0.000 2.005 41 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 41 L C 2.911 179.858 176.870 0.128 0.000 1.072 41 L CA 1.251 56.146 54.840 0.092 0.000 0.744 41 L CB -0.809 41.274 42.059 0.040 0.000 0.895 41 L HN 0.220 nan 8.230 nan 0.000 0.433 42 A N 0.427 123.306 122.820 0.098 0.000 1.908 42 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 42 A C 2.399 180.113 177.584 0.217 0.000 1.181 42 A CA 1.831 53.948 52.037 0.132 0.000 0.627 42 A CB -1.347 17.700 19.000 0.080 0.000 0.818 42 A HN 0.466 nan 8.150 nan 0.000 0.445 43 G N -0.566 108.351 108.800 0.194 0.000 2.459 43 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 43 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 43 G C 1.847 176.961 174.900 0.357 0.000 1.183 43 G CA 1.377 46.633 45.100 0.259 0.000 0.776 43 G HN 0.498 nan 8.290 nan 0.000 0.552 44 S N -0.126 115.779 115.700 0.341 0.000 2.359 44 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 44 S C 1.974 176.813 174.600 0.399 0.000 1.035 44 S CA 1.508 59.942 58.200 0.389 0.000 1.018 44 S CB -0.539 62.868 63.200 0.346 0.000 0.876 44 S HN 0.524 nan 8.310 nan 0.000 0.448 45 Y N 2.205 122.654 120.300 0.249 0.000 2.114 45 Y HA -0.117 4.433 4.550 -0.000 0.000 0.284 45 Y C 2.013 178.048 175.900 0.225 0.000 1.143 45 Y CA 1.400 59.652 58.100 0.253 0.000 1.135 45 Y CB -0.528 37.980 38.460 0.079 0.000 0.980 45 Y HN 0.121 nan 8.280 nan 0.000 0.499 46 L N -0.258 121.122 121.223 0.261 0.000 2.042 46 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 46 L C 2.807 179.716 176.870 0.065 0.000 1.076 46 L CA 1.182 56.098 54.840 0.127 0.000 0.749 46 L CB -1.094 41.078 42.059 0.188 0.000 0.893 46 L HN 0.397 nan 8.230 nan 0.000 0.432 47 A N -0.197 122.696 122.820 0.121 0.000 1.865 47 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 47 A C 2.329 179.861 177.584 -0.086 0.000 1.191 47 A CA 2.133 54.174 52.037 0.006 0.000 0.623 47 A CB -0.969 18.030 19.000 -0.002 0.000 0.826 47 A HN 0.197 nan 8.150 nan 0.000 0.444 48 V N -0.424 119.447 119.914 -0.071 0.000 2.343 48 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 48 V C 2.498 178.494 176.094 -0.164 0.000 1.051 48 V CA 1.956 64.152 62.300 -0.174 0.000 1.036 48 V CB -0.772 30.857 31.823 -0.323 0.000 0.654 48 V HN 0.570 nan 8.190 nan 0.000 0.451 49 L N 0.677 121.801 121.223 -0.165 0.000 2.046 49 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 49 L C 2.393 179.217 176.870 -0.076 0.000 1.077 49 L CA 2.400 57.144 54.840 -0.161 0.000 0.747 49 L CB -0.910 41.005 42.059 -0.239 0.000 0.896 49 L HN 0.246 nan 8.230 nan 0.000 0.432 50 A N -1.356 121.443 122.820 -0.034 0.000 1.929 50 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 50 A C 2.128 179.716 177.584 0.006 0.000 1.176 50 A CA 1.214 53.276 52.037 0.043 0.000 0.628 50 A CB -0.390 18.679 19.000 0.114 0.000 0.816 50 A HN 0.457 nan 8.150 nan 0.000 0.444 51 E N 0.481 120.643 120.200 -0.063 0.000 2.072 51 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 51 E C 0.672 177.220 176.600 -0.086 0.000 0.982 51 E CA 0.269 56.612 56.400 -0.095 0.000 0.803 51 E CB -0.262 29.339 29.700 -0.166 0.000 0.755 51 E HN 0.520 nan 8.360 nan 0.000 0.453 52 R N -0.196 120.247 120.500 -0.095 0.000 2.698 52 R HA 0.165 4.505 4.340 -0.000 0.000 0.266 52 R C 1.092 177.362 176.300 -0.050 0.000 1.026 52 R CA 0.936 56.986 56.100 -0.083 0.000 1.102 52 R CB 0.184 30.428 30.300 -0.094 0.000 0.978 52 R HN 0.348 nan 8.270 nan 0.000 0.436 53 G N 0.345 109.119 108.800 -0.043 0.000 2.194 53 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 53 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 53 G C -0.045 174.841 174.900 -0.025 0.000 0.987 53 G CA -0.079 45.006 45.100 -0.026 0.000 0.635 53 G HN 0.826 nan 8.290 nan 0.000 0.520 54 A N 1.237 124.035 122.820 -0.036 0.000 2.280 54 A HA 0.744 5.064 4.320 -0.000 0.000 0.320 54 A C -2.040 175.519 177.584 -0.041 0.000 1.366 54 A CA -1.289 50.727 52.037 -0.036 0.000 0.938 54 A CB 0.590 19.565 19.000 -0.043 0.000 1.157 54 A HN 0.105 nan 8.150 nan 0.000 0.536 55 P HA 0.199 nan 4.420 nan 0.000 0.258 55 P C 1.194 178.473 177.300 -0.035 0.000 1.172 55 P CA 2.080 65.162 63.100 -0.031 0.000 0.762 55 P CB 0.602 32.289 31.700 -0.022 0.000 0.764 56 G N 2.449 111.223 108.800 -0.043 0.000 2.217 56 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 56 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 56 G C 0.487 175.341 174.900 -0.077 0.000 0.990 56 G CA -0.057 45.014 45.100 -0.049 0.000 0.627 56 G HN 0.854 nan 8.290 nan 0.000 0.522 57 A N 0.093 122.862 122.820 -0.085 0.000 2.511 57 A HA 0.559 4.879 4.320 -0.000 0.000 0.242 57 A C 1.169 178.664 177.584 -0.148 0.000 1.069 57 A CA 1.372 53.333 52.037 -0.126 0.000 0.763 57 A CB 0.228 19.158 19.000 -0.117 0.000 1.001 57 A HN 0.529 nan 8.150 nan 0.000 0.498 58 Q N 0.909 120.587 119.800 -0.204 0.000 2.350 58 Q HA 0.094 4.434 4.340 -0.000 0.000 0.225 58 Q C -0.012 175.873 176.000 -0.191 0.000 0.878 58 Q CA -0.120 55.570 55.803 -0.188 0.000 0.935 58 Q CB 0.243 28.852 28.738 -0.214 0.000 1.099 58 Q HN 0.635 nan 8.270 nan 0.000 0.527 59 L N 2.729 123.799 121.223 -0.255 0.000 2.533 59 L HA 0.151 4.491 4.340 -0.000 0.000 0.239 59 L C 0.518 177.251 176.870 -0.229 0.000 1.376 59 L CA 0.416 55.090 54.840 -0.277 0.000 1.240 59 L CB -0.360 41.409 42.059 -0.483 0.000 1.487 59 L HN 0.175 nan 8.230 nan 0.000 0.419 60 I N -1.503 118.954 120.570 -0.187 0.000 3.936 60 I HA 0.369 4.539 4.170 -0.000 0.000 0.330 60 I C -0.329 175.629 176.117 -0.265 0.000 1.509 60 I CA -0.104 61.072 61.300 -0.207 0.000 1.126 60 I CB 0.126 38.028 38.000 -0.164 0.000 1.115 60 I HN 0.340 nan 8.210 nan 0.000 0.424 61 T N -4.013 110.390 114.554 -0.252 0.000 2.933 61 T HA 0.443 4.793 4.350 -0.000 0.000 0.305 61 T C 0.284 174.847 174.700 -0.229 0.000 1.092 61 T CA -0.533 61.383 62.100 -0.307 0.000 1.008 61 T CB 1.474 70.263 68.868 -0.132 0.000 1.102 61 T HN 0.170 nan 8.240 nan 0.000 0.469 62 Y N 1.161 121.499 120.300 0.062 0.000 2.070 62 Y HA -0.025 4.525 4.550 -0.000 0.000 0.280 62 Y C -0.620 175.358 175.900 0.129 0.000 1.148 62 Y CA 1.516 59.677 58.100 0.102 0.000 1.125 62 Y CB -2.059 36.466 38.460 0.108 0.000 0.975 62 Y HN 0.497 nan 8.280 nan 0.000 0.492 63 P HA -0.273 nan 4.420 nan 0.000 0.211 63 P C 1.190 178.629 177.300 0.232 0.000 1.181 63 P CA 2.613 65.836 63.100 0.205 0.000 0.929 63 P CB -0.225 31.558 31.700 0.138 0.000 0.789 64 R N -0.100 120.519 120.500 0.199 0.000 2.127 64 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 64 R C 2.106 178.627 176.300 0.368 0.000 1.134 64 R CA 1.737 58.008 56.100 0.286 0.000 0.975 64 R CB -1.540 28.881 30.300 0.201 0.000 0.865 64 R HN 0.070 nan 8.270 nan 0.000 0.447 65 A N 1.874 124.862 122.820 0.280 0.000 1.933 65 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 65 A C 2.175 180.031 177.584 0.454 0.000 1.175 65 A CA 1.237 53.481 52.037 0.345 0.000 0.628 65 A CB -0.408 18.736 19.000 0.240 0.000 0.814 65 A HN 0.361 nan 8.150 nan 0.000 0.444 66 L N -0.840 120.603 121.223 0.366 0.000 2.093 66 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 66 L C 2.230 179.293 176.870 0.321 0.000 1.085 66 L CA 1.983 57.008 54.840 0.309 0.000 0.755 66 L CB -0.553 41.662 42.059 0.259 0.000 0.904 66 L HN 0.721 nan 8.230 nan 0.000 0.435 67 W N -0.966 120.443 121.300 0.182 0.000 2.418 67 W HA -0.245 4.415 4.660 -0.000 0.000 0.292 67 W C 2.082 178.704 176.519 0.172 0.000 1.213 67 W CA 0.903 58.340 57.345 0.154 0.000 1.283 67 W CB -0.713 28.838 29.460 0.152 0.000 1.119 67 W HN 0.462 nan 8.180 nan 0.000 0.542 68 W N 3.201 124.482 121.300 -0.030 0.000 2.358 68 W HA -0.253 4.407 4.660 -0.000 0.000 0.303 68 W C 2.768 179.187 176.519 -0.166 0.000 1.208 68 W CA 3.609 60.845 57.345 -0.182 0.000 1.274 68 W CB -0.764 28.690 29.460 -0.010 0.000 1.138 68 W HN -0.072 nan 8.180 nan 0.000 0.515 69 S N 0.150 115.614 115.700 -0.393 0.000 2.359 69 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 69 S C 1.847 176.149 174.600 -0.497 0.000 1.035 69 S CA 1.777 59.581 58.200 -0.660 0.000 1.018 69 S CB -1.280 61.815 63.200 -0.176 0.000 0.876 69 S HN 0.167 nan 8.310 nan 0.000 0.448 70 V N 2.441 122.176 119.914 -0.297 0.000 2.295 70 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 70 V C 2.799 178.656 176.094 -0.395 0.000 1.049 70 V CA 2.129 64.295 62.300 -0.223 0.000 1.024 70 V CB -0.910 30.877 31.823 -0.061 0.000 0.648 70 V HN 0.565 nan 8.190 nan 0.000 0.447 71 E N -0.171 119.641 120.200 -0.645 0.000 2.147 71 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 71 E C 2.178 178.440 176.600 -0.565 0.000 1.005 71 E CA 2.090 58.047 56.400 -0.737 0.000 0.810 71 E CB -0.061 29.084 29.700 -0.925 0.000 0.736 71 E HN 0.658 nan 8.360 nan 0.000 0.460 72 T N -0.076 114.101 114.554 -0.628 0.000 2.851 72 T HA 0.026 4.376 4.350 -0.000 0.000 0.262 72 T C 1.809 176.294 174.700 -0.359 0.000 1.043 72 T CA 0.947 62.726 62.100 -0.535 0.000 1.140 72 T CB -0.134 68.223 68.868 -0.852 0.000 0.872 72 T HN 0.290 nan 8.240 nan 0.000 0.446 73 A N 2.039 124.671 122.820 -0.314 0.000 1.898 73 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 73 A C 2.548 180.050 177.584 -0.137 0.000 1.181 73 A CA 2.113 54.070 52.037 -0.133 0.000 0.620 73 A CB -1.277 17.715 19.000 -0.013 0.000 0.819 73 A HN 0.595 nan 8.150 nan 0.000 0.442 74 T N -2.540 111.860 114.554 -0.258 0.000 3.098 74 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 74 T C 1.056 175.517 174.700 -0.398 0.000 1.145 74 T CA 1.840 63.648 62.100 -0.486 0.000 1.092 74 T CB -1.244 67.364 68.868 -0.433 0.000 0.908 74 T HN 1.573 nan 8.240 nan 0.000 0.526 75 T N -1.984 112.386 114.554 -0.307 0.000 5.221 75 T HA -0.237 4.113 4.350 -0.000 0.000 0.299 75 T C 0.988 175.521 174.700 -0.278 0.000 1.489 75 T CA 0.637 62.586 62.100 -0.252 0.000 2.593 75 T CB -2.821 65.930 68.868 -0.194 0.000 1.859 75 T HN 0.396 nan 8.240 nan 0.000 0.982 76 V N 1.199 120.891 119.914 -0.369 0.000 2.548 76 V HA 0.231 4.351 4.120 -0.000 0.000 0.249 76 V C 2.408 178.225 176.094 -0.462 0.000 1.055 76 V CA 1.314 63.340 62.300 -0.456 0.000 1.065 76 V CB -1.301 30.131 31.823 -0.652 0.000 0.681 76 V HN 1.592 nan 8.190 nan 0.000 0.462 77 G N -0.395 108.173 108.800 -0.387 0.000 2.101 77 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.247 77 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.247 77 G C 0.264 175.090 174.900 -0.123 0.000 0.740 77 G CA 0.912 45.882 45.100 -0.216 0.000 1.130 77 G HN 0.564 nan 8.290 nan 0.000 0.342 78 Y N 0.249 120.551 120.300 0.005 0.000 2.242 78 Y HA 0.133 4.683 4.550 -0.000 0.000 0.291 78 Y C 2.640 178.609 175.900 0.113 0.000 1.137 78 Y CA 1.153 59.294 58.100 0.068 0.000 1.181 78 Y CB 0.256 38.790 38.460 0.123 0.000 0.989 78 Y HN 1.039 nan 8.280 nan 0.000 0.527 79 G N -0.175 108.823 108.800 0.329 0.000 2.195 79 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.224 79 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.224 79 G C 0.708 175.832 174.900 0.372 0.000 0.990 79 G CA 0.462 45.766 45.100 0.341 0.000 0.639 79 G HN 0.471 nan 8.290 nan 0.000 0.514 80 D N 0.234 120.829 120.400 0.326 0.000 2.269 80 D HA 0.146 4.786 4.640 -0.000 0.000 0.208 80 D C 1.034 177.431 176.300 0.162 0.000 0.963 80 D CA 0.867 55.010 54.000 0.238 0.000 0.864 80 D CB 0.277 41.239 40.800 0.269 0.000 0.936 80 D HN 0.541 nan 8.370 nan 0.000 0.505 81 L N -0.577 120.776 121.223 0.216 0.000 2.505 81 L HA 0.479 4.819 4.340 -0.000 0.000 0.259 81 L C -1.571 175.391 176.870 0.154 0.000 0.952 81 L CA -1.342 53.519 54.840 0.034 0.000 0.840 81 L CB 2.231 44.383 42.059 0.155 0.000 1.358 81 L HN 0.046 nan 8.230 nan 0.000 0.409 82 Y N 1.087 121.339 120.300 -0.080 0.000 2.638 82 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 82 Y C -3.141 172.600 175.900 -0.265 0.000 1.182 82 Y CA -2.174 55.859 58.100 -0.112 0.000 1.102 82 Y CB 0.483 38.984 38.460 0.069 0.000 1.343 82 Y HN 0.263 nan 8.280 nan 0.000 0.463 83 P HA 0.269 nan 4.420 nan 0.000 0.274 83 P C 0.278 177.614 177.300 0.059 0.000 1.231 83 P CA -0.225 62.797 63.100 -0.131 0.000 0.790 83 P CB 2.365 33.976 31.700 -0.148 0.000 0.951 84 V N -1.890 118.019 119.914 -0.008 0.000 3.432 84 V HA 0.180 4.300 4.120 -0.000 0.000 0.298 84 V C 0.775 176.862 176.094 -0.011 0.000 1.464 84 V CA 0.451 62.769 62.300 0.030 0.000 1.046 84 V CB -0.427 31.408 31.823 0.021 0.000 0.887 84 V HN 0.666 nan 8.190 nan 0.000 0.441 85 T N -2.148 112.387 114.554 -0.030 0.000 2.944 85 T HA 0.566 4.916 4.350 -0.000 0.000 0.284 85 T C 0.805 175.464 174.700 -0.069 0.000 1.010 85 T CA -0.003 62.070 62.100 -0.045 0.000 1.025 85 T CB 2.323 71.180 68.868 -0.018 0.000 1.079 85 T HN 0.103 nan 8.240 nan 0.000 0.516 86 L N 0.242 121.364 121.223 -0.168 0.000 2.017 86 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 86 L C 2.117 178.844 176.870 -0.238 0.000 1.073 86 L CA 1.405 56.072 54.840 -0.288 0.000 0.745 86 L CB -1.412 40.331 42.059 -0.528 0.000 0.894 86 L HN 0.870 nan 8.230 nan 0.000 0.432 87 W N -0.290 121.015 121.300 0.007 0.000 2.388 87 W HA 0.028 4.688 4.660 0.000 0.000 0.294 87 W C 2.434 178.966 176.519 0.021 0.000 1.212 87 W CA 0.623 57.978 57.345 0.017 0.000 1.271 87 W CB -0.783 28.683 29.460 0.010 0.000 1.126 87 W HN 0.309 nan 8.180 nan 0.000 0.535 88 G N 0.933 109.844 108.800 0.185 0.000 2.476 88 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 88 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 88 G C 1.479 176.447 174.900 0.113 0.000 1.164 88 G CA 1.065 46.215 45.100 0.082 0.000 0.768 88 G HN 0.204 nan 8.290 nan 0.000 0.560 89 R N -0.715 119.838 120.500 0.088 0.000 2.120 89 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 89 R C 2.679 179.065 176.300 0.143 0.000 1.123 89 R CA 1.144 57.307 56.100 0.106 0.000 0.975 89 R CB -0.556 29.768 30.300 0.040 0.000 0.866 89 R HN 0.414 nan 8.270 nan 0.000 0.446 90 C N -0.286 119.113 119.300 0.165 0.000 2.453 90 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 90 C C 2.669 177.789 174.990 0.216 0.000 1.262 90 C CA 0.303 59.442 59.018 0.202 0.000 1.718 90 C CB -0.602 27.334 27.740 0.327 0.000 2.031 90 C HN 0.275 nan 8.230 nan 0.000 0.480 91 V N 1.606 121.670 119.914 0.250 0.000 2.324 91 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 91 V C 2.719 178.989 176.094 0.294 0.000 1.060 91 V CA 2.325 64.778 62.300 0.255 0.000 1.042 91 V CB -1.282 30.706 31.823 0.276 0.000 0.650 91 V HN 0.619 nan 8.190 nan 0.000 0.450 92 A N -0.243 122.803 122.820 0.376 0.000 1.883 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 92 A C 2.391 180.084 177.584 0.181 0.000 1.186 92 A CA 2.279 54.565 52.037 0.415 0.000 0.624 92 A CB -0.801 18.498 19.000 0.500 0.000 0.822 92 A HN 0.348 nan 8.150 nan 0.000 0.444 93 V N -0.345 119.659 119.914 0.151 0.000 2.332 93 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 93 V C 2.570 178.707 176.094 0.072 0.000 1.055 93 V CA 2.045 64.399 62.300 0.091 0.000 1.038 93 V CB -0.921 30.953 31.823 0.084 0.000 0.651 93 V HN 0.378 nan 8.190 nan 0.000 0.450 94 V N -0.153 119.816 119.914 0.092 0.000 2.261 94 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 94 V C 2.443 178.563 176.094 0.043 0.000 1.047 94 V CA 2.090 64.433 62.300 0.071 0.000 1.015 94 V CB -0.512 31.363 31.823 0.087 0.000 0.642 94 V HN 0.425 nan 8.190 nan 0.000 0.446 95 V N -0.501 119.436 119.914 0.039 0.000 2.332 95 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 95 V C 2.356 178.420 176.094 -0.050 0.000 1.055 95 V CA 2.497 64.781 62.300 -0.026 0.000 1.038 95 V CB -0.729 31.024 31.823 -0.117 0.000 0.651 95 V HN 0.467 nan 8.190 nan 0.000 0.450 96 M N -0.596 118.978 119.600 -0.043 0.000 2.086 96 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 96 M C 2.225 178.518 176.300 -0.011 0.000 1.067 96 M CA 1.724 56.996 55.300 -0.045 0.000 1.116 96 M CB -0.547 32.035 32.600 -0.030 0.000 1.348 96 M HN 0.240 nan 8.290 nan 0.000 0.407 97 V N 0.325 120.243 119.914 0.006 0.000 2.307 97 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 97 V C 2.656 178.761 176.094 0.019 0.000 1.045 97 V CA 1.902 64.210 62.300 0.014 0.000 1.024 97 V CB -1.323 30.511 31.823 0.019 0.000 0.651 97 V HN 0.522 nan 8.190 nan 0.000 0.449 98 A N 0.772 123.601 122.820 0.014 0.000 1.873 98 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 98 A C 2.444 180.043 177.584 0.025 0.000 1.193 98 A CA 2.402 54.444 52.037 0.009 0.000 0.629 98 A CB -1.460 17.541 19.000 0.001 0.000 0.826 98 A HN 0.536 nan 8.150 nan 0.000 0.447 99 G N -0.134 108.699 108.800 0.055 0.000 2.459 99 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 99 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 99 G C 1.549 176.603 174.900 0.256 0.000 1.183 99 G CA 1.206 46.416 45.100 0.184 0.000 0.776 99 G HN 0.503 nan 8.290 nan 0.000 0.552 100 I N 0.912 121.552 120.570 0.117 0.000 2.163 100 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 100 I C 3.032 179.203 176.117 0.091 0.000 1.085 100 I CA 1.652 63.008 61.300 0.093 0.000 1.347 100 I CB -0.702 37.316 38.000 0.030 0.000 1.044 100 I HN 0.141 nan 8.210 nan 0.000 0.408 101 T N -0.062 114.523 114.554 0.053 0.000 2.674 101 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 101 T C 2.142 176.851 174.700 0.015 0.000 1.039 101 T CA 1.753 63.869 62.100 0.027 0.000 1.150 101 T CB -0.345 68.528 68.868 0.009 0.000 0.864 101 T HN 0.241 nan 8.240 nan 0.000 0.427 102 S N 1.061 116.753 115.700 -0.015 0.000 2.359 102 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 102 S C 1.737 176.247 174.600 -0.150 0.000 1.038 102 S CA 1.421 59.549 58.200 -0.120 0.000 1.051 102 S CB -0.633 62.430 63.200 -0.229 0.000 0.944 102 S HN 0.444 nan 8.310 nan 0.000 0.433 103 F N 1.648 121.580 119.950 -0.030 0.000 2.234 103 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 103 F C 2.526 178.312 175.800 -0.023 0.000 1.087 103 F CA 0.687 58.671 58.000 -0.028 0.000 1.340 103 F CB -0.987 37.991 39.000 -0.036 0.000 1.031 103 F HN 0.294 nan 8.300 nan 0.000 0.500 104 G N 0.585 109.469 108.800 0.140 0.000 2.514 104 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 104 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 104 G C 1.737 176.662 174.900 0.042 0.000 1.198 104 G CA 1.072 46.217 45.100 0.075 0.000 0.780 104 G HN 0.282 nan 8.290 nan 0.000 0.565 105 L N 0.135 121.365 121.223 0.013 0.000 1.989 105 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 105 L C 3.060 179.924 176.870 -0.011 0.000 1.071 105 L CA 0.885 55.720 54.840 -0.007 0.000 0.749 105 L CB -0.711 41.332 42.059 -0.027 0.000 0.890 105 L HN 0.108 nan 8.230 nan 0.000 0.431 106 V N -0.049 119.847 119.914 -0.030 0.000 2.568 106 V HA -0.318 3.802 4.120 -0.000 0.000 0.253 106 V C 2.848 178.950 176.094 0.014 0.000 1.072 106 V CA 2.362 64.645 62.300 -0.028 0.000 1.084 106 V CB -1.568 30.212 31.823 -0.071 0.000 0.676 106 V HN 0.699 nan 8.190 nan 0.000 0.469 107 T N -0.564 114.015 114.554 0.041 0.000 2.809 107 T HA 0.056 4.406 4.350 -0.000 0.000 0.260 107 T C 1.995 176.710 174.700 0.026 0.000 1.039 107 T CA 1.754 63.882 62.100 0.047 0.000 1.141 107 T CB -0.346 68.560 68.868 0.064 0.000 0.869 107 T HN 0.460 nan 8.240 nan 0.000 0.437 108 A N 1.364 124.196 122.820 0.019 0.000 1.933 108 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 108 A C 2.841 180.429 177.584 0.006 0.000 1.175 108 A CA 2.136 54.179 52.037 0.011 0.000 0.628 108 A CB -0.917 18.088 19.000 0.008 0.000 0.814 108 A HN 0.768 nan 8.150 nan 0.000 0.444 109 A N -0.573 122.249 122.820 0.003 0.000 1.897 109 A HA 0.234 4.554 4.320 -0.000 0.000 0.215 109 A C 2.397 179.982 177.584 0.002 0.000 1.181 109 A CA 1.938 53.974 52.037 -0.001 0.000 0.620 109 A CB -1.108 17.887 19.000 -0.008 0.000 0.821 109 A HN 1.232 nan 8.150 nan 0.000 0.443 110 L N -1.195 120.032 121.223 0.006 0.000 2.275 110 L HA 0.296 4.636 4.340 -0.000 0.000 0.215 110 L C 2.749 179.625 176.870 0.009 0.000 1.119 110 L CA 2.402 57.247 54.840 0.009 0.000 0.790 110 L CB -2.059 40.010 42.059 0.016 0.000 0.919 110 L HN 0.647 nan 8.230 nan 0.000 0.443 111 A N -1.443 121.383 122.820 0.009 0.000 1.930 111 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 111 A C 2.463 180.050 177.584 0.005 0.000 1.176 111 A CA 1.766 53.808 52.037 0.008 0.000 0.632 111 A CB -0.747 18.258 19.000 0.009 0.000 0.819 111 A HN 0.519 nan 8.150 nan 0.000 0.445 112 T N -1.225 113.332 114.554 0.004 0.000 2.639 112 T HA -0.168 4.182 4.350 -0.000 0.000 0.261 112 T C 1.666 176.367 174.700 0.002 0.000 1.053 112 T CA 1.756 63.857 62.100 0.002 0.000 1.158 112 T CB -0.831 68.038 68.868 0.001 0.000 0.863 112 T HN 0.834 nan 8.240 nan 0.000 0.413 113 W N 1.215 122.516 121.300 0.002 0.000 3.377 113 W HA 0.525 5.185 4.660 -0.000 0.000 0.284 113 W C 0.386 176.907 176.519 0.003 0.000 1.324 113 W CA -0.613 56.733 57.345 0.001 0.000 1.568 113 W CB -1.738 27.723 29.460 0.001 0.000 1.028 113 W HN 0.538 nan 8.180 nan 0.000 0.753 114 F N 0.000 119.952 119.950 0.003 0.000 2.286 114 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 114 F CA 0.000 58.002 58.000 0.004 0.000 1.383 114 F CB 0.000 39.003 39.000 0.006 0.000 1.145 114 F HN 0.000 nan 8.300 nan 0.000 0.574