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 3ae6_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.599 174.600 -0.002 0.000 1.055 35 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 35 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 36 S N 2.695 118.395 115.700 0.000 0.000 2.585 36 S HA 0.415 4.884 4.470 -0.001 0.000 0.273 36 S C 0.434 175.036 174.600 0.002 0.000 1.339 36 S CA -0.204 57.999 58.200 0.004 0.000 1.028 36 S CB 0.249 63.454 63.200 0.008 0.000 0.906 36 S HN 0.727 nan 8.310 nan 0.000 0.528 37 K N 2.466 122.870 120.400 0.007 0.000 3.082 37 K HA 0.565 4.885 4.320 -0.001 0.000 0.203 37 K C 0.616 177.227 176.600 0.019 0.000 1.177 37 K CA -0.454 55.837 56.287 0.007 0.000 1.041 37 K CB 0.483 32.986 32.500 0.005 0.000 1.312 37 K HN 0.425 nan 8.250 nan 0.000 0.526 38 A N 1.157 123.989 122.820 0.021 0.000 1.930 38 A HA 0.034 4.354 4.320 -0.001 0.000 0.215 38 A C 2.317 179.929 177.584 0.046 0.000 1.176 38 A CA 1.313 53.372 52.037 0.037 0.000 0.632 38 A CB -0.345 18.677 19.000 0.037 0.000 0.819 38 A HN 0.619 nan 8.150 nan 0.000 0.445 39 A N 0.545 123.373 122.820 0.014 0.000 1.902 39 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 39 A C 2.527 180.137 177.584 0.042 0.000 1.181 39 A CA 2.358 54.392 52.037 -0.005 0.000 0.623 39 A CB -0.898 18.078 19.000 -0.041 0.000 0.818 39 A HN 0.926 nan 8.150 nan 0.000 0.443 40 S N -0.166 115.554 115.700 0.033 0.000 2.371 40 S HA -0.031 4.438 4.470 -0.001 0.000 0.224 40 S C 1.890 176.573 174.600 0.139 0.000 1.029 40 S CA 1.299 59.531 58.200 0.054 0.000 0.978 40 S CB -0.689 62.513 63.200 0.003 0.000 0.833 40 S HN 0.405 nan 8.310 nan 0.000 0.466 41 L N 0.978 122.258 121.223 0.095 0.000 2.141 41 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 41 L C 3.051 179.944 176.870 0.038 0.000 1.094 41 L CA 1.576 56.462 54.840 0.077 0.000 0.763 41 L CB -0.742 41.345 42.059 0.047 0.000 0.908 41 L HN 0.475 nan 8.230 nan 0.000 0.437 42 H N -0.864 118.159 119.070 -0.078 0.000 2.352 42 H HA -0.282 4.274 4.556 -0.001 0.000 0.299 42 H C 2.030 177.199 175.328 -0.265 0.000 1.097 42 H CA 2.281 58.168 56.048 -0.267 0.000 1.311 42 H CB -0.204 29.409 29.762 -0.248 0.000 1.377 42 H HN 0.480 nan 8.280 nan 0.000 0.504 43 W N 1.673 122.949 121.300 -0.039 0.000 2.358 43 W HA -0.164 4.495 4.660 -0.000 0.000 0.303 43 W C 2.423 178.906 176.519 -0.060 0.000 1.208 43 W CA 2.436 59.756 57.345 -0.041 0.000 1.274 43 W CB -0.357 29.091 29.460 -0.020 0.000 1.138 43 W HN 0.071 nan 8.180 nan 0.000 0.515 44 T N -0.346 114.303 114.554 0.159 0.000 2.746 44 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 44 T C 1.898 176.538 174.700 -0.100 0.000 1.039 44 T CA 1.732 63.849 62.100 0.029 0.000 1.142 44 T CB -1.206 67.737 68.868 0.125 0.000 0.866 44 T HN 0.351 nan 8.240 nan 0.000 0.444 45 G N 1.349 110.075 108.800 -0.123 0.000 2.440 45 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 45 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 45 G C 1.440 176.359 174.900 0.033 0.000 1.154 45 G CA 0.825 45.886 45.100 -0.064 0.000 0.767 45 G HN 0.523 nan 8.290 nan 0.000 0.552 46 E N -0.040 120.044 120.200 -0.194 0.000 2.118 46 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 46 E C 2.757 179.335 176.600 -0.038 0.000 0.992 46 E CA 0.735 57.128 56.400 -0.012 0.000 0.804 46 E CB 0.029 29.616 29.700 -0.188 0.000 0.741 46 E HN 0.237 nan 8.360 nan 0.000 0.458 47 R N 0.019 120.376 120.500 -0.239 0.000 2.140 47 R HA 0.032 4.372 4.340 -0.001 0.000 0.213 47 R C 2.328 178.561 176.300 -0.111 0.000 1.059 47 R CA 0.424 56.380 56.100 -0.241 0.000 1.000 47 R CB -0.677 29.355 30.300 -0.447 0.000 0.910 47 R HN 0.100 nan 8.270 nan 0.000 0.455 48 V N 1.948 121.824 119.914 -0.064 0.000 2.427 48 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 48 V C 2.525 178.621 176.094 0.003 0.000 1.051 48 V CA 1.774 64.064 62.300 -0.017 0.000 1.048 48 V CB -0.537 31.292 31.823 0.009 0.000 0.666 48 V HN 0.171 nan 8.190 nan 0.000 0.456 49 V N -3.168 116.777 119.914 0.052 0.000 2.871 49 V HA -0.065 4.055 4.120 -0.001 0.000 0.256 49 V C 2.147 178.209 176.094 -0.054 0.000 1.082 49 V CA 1.869 64.191 62.300 0.037 0.000 1.105 49 V CB -0.326 31.564 31.823 0.112 0.000 0.713 49 V HN 0.428 nan 8.190 nan 0.000 0.473 50 S N 1.445 117.106 115.700 -0.065 0.000 2.371 50 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 50 S C 2.011 176.529 174.600 -0.136 0.000 1.029 50 S CA 1.600 59.695 58.200 -0.176 0.000 0.978 50 S CB -0.051 63.087 63.200 -0.104 0.000 0.833 50 S HN 0.840 nan 8.310 nan 0.000 0.466 51 V N 0.140 120.003 119.914 -0.085 0.000 2.667 51 V HA 0.038 4.157 4.120 -0.001 0.000 0.252 51 V C 2.014 178.074 176.094 -0.056 0.000 1.065 51 V CA 1.045 63.307 62.300 -0.063 0.000 1.083 51 V CB -0.769 31.028 31.823 -0.044 0.000 0.692 51 V HN 0.332 nan 8.190 nan 0.000 0.468 52 L N -0.306 120.883 121.223 -0.056 0.000 2.044 52 L HA 0.089 4.429 4.340 -0.001 0.000 0.205 52 L C 2.261 179.094 176.870 -0.061 0.000 1.075 52 L CA 1.998 56.811 54.840 -0.046 0.000 0.747 52 L CB -0.567 41.472 42.059 -0.034 0.000 0.903 52 L HN 0.357 nan 8.230 nan 0.000 0.435 53 L N -1.004 120.159 121.223 -0.101 0.000 2.093 53 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 53 L C 2.257 179.068 176.870 -0.098 0.000 1.085 53 L CA 1.638 56.407 54.840 -0.118 0.000 0.755 53 L CB -0.678 41.249 42.059 -0.220 0.000 0.904 53 L HN 0.353 nan 8.230 nan 0.000 0.435 54 L N -0.621 120.541 121.223 -0.102 0.000 2.141 54 L HA 0.004 4.344 4.340 -0.001 0.000 0.209 54 L C 2.237 179.076 176.870 -0.051 0.000 1.094 54 L CA 1.837 56.632 54.840 -0.075 0.000 0.763 54 L CB -1.013 41.003 42.059 -0.071 0.000 0.908 54 L HN 0.294 nan 8.230 nan 0.000 0.437 55 G N -1.016 107.757 108.800 -0.044 0.000 2.484 55 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.218 55 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.218 55 G C 1.513 176.401 174.900 -0.019 0.000 1.130 55 G CA 0.646 45.730 45.100 -0.027 0.000 0.784 55 G HN 0.399 nan 8.290 nan 0.000 0.543 56 L N -0.072 121.137 121.223 -0.024 0.000 2.307 56 L HA 0.213 4.553 4.340 -0.001 0.000 0.211 56 L C 2.680 179.545 176.870 -0.009 0.000 1.099 56 L CA 0.045 54.877 54.840 -0.012 0.000 0.816 56 L CB -0.149 41.902 42.059 -0.013 0.000 0.952 56 L HN 0.175 nan 8.230 nan 0.000 0.455 57 L N 0.474 121.683 121.223 -0.022 0.000 2.027 57 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 57 L C -0.026 176.842 176.870 -0.003 0.000 1.074 57 L CA 1.302 56.127 54.840 -0.025 0.000 0.745 57 L CB -2.012 40.017 42.059 -0.051 0.000 0.898 57 L HN 0.266 nan 8.230 nan 0.000 0.433 58 P HA -0.088 nan 4.420 nan 0.000 0.220 58 P C 1.397 178.745 177.300 0.079 0.000 1.152 58 P CA 1.526 64.647 63.100 0.034 0.000 0.812 58 P CB 0.115 31.819 31.700 0.006 0.000 0.792 59 A N 0.566 123.410 122.820 0.040 0.000 2.015 59 A HA 0.046 4.366 4.320 -0.001 0.000 0.219 59 A C 2.406 180.008 177.584 0.030 0.000 1.163 59 A CA 1.725 53.781 52.037 0.031 0.000 0.646 59 A CB -1.311 17.698 19.000 0.015 0.000 0.806 59 A HN 0.232 nan 8.150 nan 0.000 0.448 60 A N -1.771 121.071 122.820 0.036 0.000 2.016 60 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 60 A C 2.042 179.651 177.584 0.041 0.000 1.162 60 A CA 1.377 53.430 52.037 0.026 0.000 0.662 60 A CB -0.592 18.419 19.000 0.019 0.000 0.812 60 A HN 0.678 nan 8.150 nan 0.000 0.450 61 Y N 0.369 120.636 120.300 -0.054 0.000 2.176 61 Y HA -0.023 4.527 4.550 -0.001 0.000 0.291 61 Y C 1.872 177.747 175.900 -0.042 0.000 1.122 61 Y CA 1.724 59.788 58.100 -0.060 0.000 1.128 61 Y CB -0.263 38.153 38.460 -0.073 0.000 1.005 61 Y HN 0.176 nan 8.280 nan 0.000 0.509 62 L N -0.080 121.141 121.223 -0.002 0.000 2.093 62 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 62 L C 0.330 177.139 176.870 -0.102 0.000 1.085 62 L CA 1.494 56.287 54.840 -0.079 0.000 0.755 62 L CB -0.319 41.761 42.059 0.034 0.000 0.904 62 L HN 0.193 nan 8.230 nan 0.000 0.435 63 N N -0.409 118.254 118.700 -0.062 0.000 2.727 63 N HA 0.230 4.970 4.740 -0.001 0.000 0.252 63 N C -2.706 172.776 175.510 -0.045 0.000 1.283 63 N CA -1.357 51.662 53.050 -0.052 0.000 0.782 63 N CB 1.273 39.745 38.487 -0.024 0.000 1.199 63 N HN -0.175 nan 8.380 nan 0.000 0.520 64 P HA 0.284 nan 4.420 nan 0.000 0.287 64 P C -0.610 176.664 177.300 -0.042 0.000 1.307 64 P CA -0.450 62.618 63.100 -0.052 0.000 0.777 64 P CB 0.363 32.021 31.700 -0.071 0.000 0.883 65 C N 0.027 119.310 119.300 -0.029 0.000 3.332 65 C HA 0.536 4.996 4.460 -0.001 0.000 0.329 65 C C 1.993 176.971 174.990 -0.020 0.000 1.434 65 C CA -0.374 58.631 59.018 -0.022 0.000 1.314 65 C CB 1.121 28.857 27.740 -0.008 0.000 1.664 65 C HN 0.414 nan 8.230 nan 0.000 0.457 66 S N 0.272 115.970 115.700 -0.005 0.000 2.368 66 S HA -0.076 4.394 4.470 -0.001 0.000 0.225 66 S C 2.033 176.704 174.600 0.118 0.000 1.030 66 S CA 2.313 60.522 58.200 0.015 0.000 0.999 66 S CB -0.688 62.556 63.200 0.073 0.000 0.844 66 S HN 1.425 nan 8.310 nan 0.000 0.459 67 A N 0.840 123.743 122.820 0.139 0.000 1.933 67 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 67 A C 2.130 179.795 177.584 0.134 0.000 1.175 67 A CA 1.906 54.047 52.037 0.173 0.000 0.628 67 A CB -0.653 18.404 19.000 0.094 0.000 0.814 67 A HN 0.599 nan 8.150 nan 0.000 0.444 68 M N -0.066 119.573 119.600 0.065 0.000 2.229 68 M HA -0.076 4.403 4.480 -0.001 0.000 0.264 68 M C 1.151 177.466 176.300 0.026 0.000 1.063 68 M CA 1.630 56.954 55.300 0.040 0.000 1.114 68 M CB -0.435 32.173 32.600 0.013 0.000 1.387 68 M HN 0.352 nan 8.290 nan 0.000 0.420 69 D N -1.139 119.244 120.400 -0.028 0.000 2.144 69 D HA -0.168 4.472 4.640 -0.001 0.000 0.199 69 D C 1.853 178.081 176.300 -0.120 0.000 0.984 69 D CA 1.528 55.459 54.000 -0.114 0.000 0.834 69 D CB -0.287 40.366 40.800 -0.246 0.000 0.955 69 D HN 0.476 nan 8.370 nan 0.000 0.465 70 Y N 1.201 121.531 120.300 0.050 0.000 2.220 70 Y HA -0.157 4.393 4.550 -0.001 0.000 0.291 70 Y C 2.819 178.782 175.900 0.106 0.000 1.129 70 Y CA 1.183 59.325 58.100 0.069 0.000 1.161 70 Y CB -0.206 38.285 38.460 0.051 0.000 0.997 70 Y HN -0.029 nan 8.280 nan 0.000 0.522 71 S N -0.253 115.578 115.700 0.218 0.000 2.402 71 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 71 S C 1.824 176.485 174.600 0.101 0.000 1.021 71 S CA 1.030 59.312 58.200 0.138 0.000 0.974 71 S CB -0.656 62.597 63.200 0.089 0.000 0.800 71 S HN 0.341 nan 8.310 nan 0.000 0.484 72 L N 1.336 122.610 121.223 0.085 0.000 2.313 72 L HA 0.419 4.758 4.340 -0.001 0.000 0.214 72 L C 2.463 179.385 176.870 0.087 0.000 1.119 72 L CA 1.046 55.921 54.840 0.058 0.000 0.809 72 L CB -0.879 41.199 42.059 0.031 0.000 0.933 72 L HN 0.390 nan 8.230 nan 0.000 0.449 73 A N -1.100 121.805 122.820 0.143 0.000 1.975 73 A HA 0.171 4.490 4.320 -0.001 0.000 0.215 73 A C 2.366 180.179 177.584 0.382 0.000 1.170 73 A CA 1.053 53.224 52.037 0.223 0.000 0.656 73 A CB -0.634 18.473 19.000 0.178 0.000 0.821 73 A HN 0.419 nan 8.150 nan 0.000 0.449 74 A N -0.025 123.006 122.820 0.351 0.000 1.872 74 A HA 0.292 4.612 4.320 -0.001 0.000 0.214 74 A C 2.442 179.973 177.584 -0.088 0.000 1.187 74 A CA 1.716 53.813 52.037 0.100 0.000 0.614 74 A CB -0.901 18.151 19.000 0.087 0.000 0.826 74 A HN 0.926 nan 8.150 nan 0.000 0.442 75 A N -0.900 121.909 122.820 -0.019 0.000 1.968 75 A HA 0.098 4.418 4.320 -0.001 0.000 0.217 75 A C 2.083 179.654 177.584 -0.022 0.000 1.169 75 A CA 1.470 53.477 52.037 -0.051 0.000 0.638 75 A CB -0.477 18.504 19.000 -0.031 0.000 0.812 75 A HN 0.490 nan 8.150 nan 0.000 0.446 76 L N -0.256 120.981 121.223 0.023 0.000 2.056 76 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 76 L C 2.486 179.390 176.870 0.056 0.000 1.078 76 L CA 2.560 57.432 54.840 0.052 0.000 0.749 76 L CB -0.530 41.566 42.059 0.061 0.000 0.901 76 L HN 0.387 nan 8.230 nan 0.000 0.433 77 T N -0.873 113.702 114.554 0.035 0.000 2.942 77 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 77 T C 1.925 176.563 174.700 -0.104 0.000 1.062 77 T CA 1.064 63.173 62.100 0.015 0.000 1.139 77 T CB -0.226 68.697 68.868 0.091 0.000 0.883 77 T HN 0.234 nan 8.240 nan 0.000 0.468 78 L N 0.356 121.436 121.223 -0.239 0.000 2.005 78 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 78 L C 2.690 179.326 176.870 -0.390 0.000 1.072 78 L CA 1.827 56.382 54.840 -0.475 0.000 0.744 78 L CB -0.321 41.382 42.059 -0.594 0.000 0.895 78 L HN 0.338 nan 8.230 nan 0.000 0.433 79 H N -0.737 118.194 119.070 -0.232 0.000 2.387 79 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 79 H C 1.917 177.263 175.328 0.028 0.000 1.090 79 H CA 1.775 57.794 56.048 -0.048 0.000 1.332 79 H CB -0.285 29.467 29.762 -0.016 0.000 1.386 79 H HN 0.337 nan 8.280 nan 0.000 0.516 80 G N -1.287 107.486 108.800 -0.045 0.000 2.408 80 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 80 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 80 G C 1.626 176.505 174.900 -0.036 0.000 1.150 80 G CA 0.986 46.050 45.100 -0.059 0.000 0.776 80 G HN 0.608 nan 8.290 nan 0.000 0.542 81 H N -1.051 117.951 119.070 -0.112 0.000 2.321 81 H HA -0.094 4.462 4.556 -0.001 0.000 0.300 81 H C 2.237 177.601 175.328 0.059 0.000 1.087 81 H CA 1.949 57.954 56.048 -0.072 0.000 1.319 81 H CB -0.118 29.541 29.762 -0.171 0.000 1.379 81 H HN 0.351 nan 8.280 nan 0.000 0.501 82 W N 0.803 122.128 121.300 0.041 0.000 2.388 82 W HA 0.068 4.728 4.660 -0.000 0.000 0.294 82 W C 2.686 179.153 176.519 -0.085 0.000 1.212 82 W CA 1.237 58.591 57.345 0.016 0.000 1.271 82 W CB -1.184 28.299 29.460 0.038 0.000 1.126 82 W HN 0.415 nan 8.180 nan 0.000 0.535 83 G N 0.651 109.463 108.800 0.020 0.000 2.433 83 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 83 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 83 G C 1.407 176.272 174.900 -0.059 0.000 1.186 83 G CA 1.274 46.322 45.100 -0.087 0.000 0.779 83 G HN 0.013 nan 8.290 nan 0.000 0.543 84 I N 1.981 122.503 120.570 -0.079 0.000 2.315 84 I HA -0.074 4.096 4.170 -0.001 0.000 0.248 84 I C 3.065 179.126 176.117 -0.093 0.000 1.117 84 I CA 1.228 62.471 61.300 -0.095 0.000 1.404 84 I CB -1.621 36.318 38.000 -0.102 0.000 1.071 84 I HN 0.242 nan 8.210 nan 0.000 0.419 85 G N 0.643 109.384 108.800 -0.098 0.000 2.469 85 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.220 85 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.220 85 G C 1.527 176.414 174.900 -0.021 0.000 1.136 85 G CA 0.386 45.448 45.100 -0.063 0.000 0.759 85 G HN 0.369 nan 8.290 nan 0.000 0.562 86 Q N -0.004 119.794 119.800 -0.003 0.000 2.167 86 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 86 Q C 2.960 178.959 176.000 -0.001 0.000 0.970 86 Q CA 1.016 56.821 55.803 0.004 0.000 0.855 86 Q CB -0.317 28.434 28.738 0.021 0.000 0.911 86 Q HN 0.487 nan 8.270 nan 0.000 0.438 87 V N 0.033 119.919 119.914 -0.047 0.000 2.379 87 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 87 V C 2.474 178.539 176.094 -0.048 0.000 1.044 87 V CA 1.061 63.294 62.300 -0.112 0.000 1.036 87 V CB -0.696 30.993 31.823 -0.224 0.000 0.664 87 V HN 0.050 nan 8.190 nan 0.000 0.453 88 V N 1.471 121.365 119.914 -0.033 0.000 2.295 88 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 88 V C 2.858 178.981 176.094 0.048 0.000 1.049 88 V CA 2.722 65.026 62.300 0.007 0.000 1.024 88 V CB -1.291 30.523 31.823 -0.015 0.000 0.648 88 V HN 0.813 nan 8.190 nan 0.000 0.447 89 T N -2.135 112.438 114.554 0.033 0.000 2.867 89 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 89 T C 1.478 176.219 174.700 0.067 0.000 1.057 89 T CA 1.701 63.821 62.100 0.033 0.000 1.136 89 T CB -0.463 68.406 68.868 0.002 0.000 0.874 89 T HN 0.418 nan 8.240 nan 0.000 0.466 90 D N 0.051 120.525 120.400 0.124 0.000 2.149 90 D HA 0.071 4.710 4.640 -0.001 0.000 0.201 90 D C 1.536 177.974 176.300 0.230 0.000 0.972 90 D CA 1.054 55.170 54.000 0.194 0.000 0.835 90 D CB -0.117 40.865 40.800 0.304 0.000 0.966 90 D HN 0.572 nan 8.370 nan 0.000 0.476 91 Y N -0.499 119.796 120.300 -0.009 0.000 2.382 91 Y HA 0.172 4.722 4.550 -0.000 0.000 0.292 91 Y C 0.688 176.584 175.900 -0.008 0.000 1.151 91 Y CA -0.274 57.822 58.100 -0.007 0.000 1.198 91 Y CB 0.481 38.937 38.460 -0.006 0.000 1.195 91 Y HN -0.328 nan 8.280 nan 0.000 0.530 92 V N 4.469 124.477 119.914 0.156 0.000 2.390 92 V HA 0.046 4.165 4.120 -0.001 0.000 0.260 92 V C -0.288 175.832 176.094 0.042 0.000 1.043 92 V CA -0.136 62.211 62.300 0.079 0.000 1.047 92 V CB -0.525 31.333 31.823 0.058 0.000 1.066 92 V HN 0.158 nan 8.190 nan 0.000 0.481 93 R N 4.289 124.803 120.500 0.023 0.000 2.202 93 R HA 0.724 5.064 4.340 -0.001 0.000 0.334 93 R C 0.392 176.696 176.300 0.007 0.000 1.036 93 R CA -0.043 56.061 56.100 0.007 0.000 0.878 93 R CB 1.191 31.486 30.300 -0.008 0.000 1.067 93 R HN 0.888 nan 8.270 nan 0.000 0.457 94 G N 1.218 110.022 108.800 0.006 0.000 2.361 94 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.299 94 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.299 94 G C -0.303 174.601 174.900 0.006 0.000 1.544 94 G CA -0.578 44.526 45.100 0.005 0.000 0.860 94 G HN 0.365 nan 8.290 nan 0.000 0.610 95 D N 0.300 120.703 120.400 0.004 0.000 2.096 95 D HA 0.019 4.658 4.640 -0.001 0.000 0.214 95 D C 2.446 178.751 176.300 0.007 0.000 0.974 95 D CA 1.415 55.418 54.000 0.005 0.000 0.890 95 D CB -0.032 40.770 40.800 0.004 0.000 1.016 95 D HN 0.638 nan 8.370 nan 0.000 0.447 96 A N -0.140 122.684 122.820 0.007 0.000 2.259 96 A HA 0.140 4.460 4.320 -0.001 0.000 0.208 96 A C 2.231 179.820 177.584 0.010 0.000 1.201 96 A CA 0.094 52.136 52.037 0.009 0.000 0.824 96 A CB -0.362 18.643 19.000 0.008 0.000 0.838 96 A HN 0.330 nan 8.150 nan 0.000 0.485 97 L N -1.858 119.370 121.223 0.010 0.000 2.168 97 L HA -0.041 4.298 4.340 -0.001 0.000 0.203 97 L C 2.682 179.560 176.870 0.013 0.000 1.078 97 L CA 1.060 55.907 54.840 0.011 0.000 0.780 97 L CB -0.261 41.804 42.059 0.011 0.000 0.939 97 L HN 0.490 nan 8.230 nan 0.000 0.451 98 Q N 0.348 120.157 119.800 0.014 0.000 2.119 98 Q HA -0.241 4.099 4.340 -0.001 0.000 0.201 98 Q C 2.177 178.187 176.000 0.016 0.000 0.972 98 Q CA 1.403 57.215 55.803 0.016 0.000 0.847 98 Q CB 0.176 28.922 28.738 0.014 0.000 0.903 98 Q HN 0.279 nan 8.270 nan 0.000 0.433 99 K N -0.436 119.974 120.400 0.017 0.000 2.148 99 K HA -0.095 4.225 4.320 -0.001 0.000 0.204 99 K C 1.833 178.446 176.600 0.023 0.000 1.050 99 K CA 0.937 57.237 56.287 0.021 0.000 0.942 99 K CB -0.032 32.480 32.500 0.019 0.000 0.724 99 K HN 0.210 nan 8.250 nan 0.000 0.446 100 A N 0.967 123.797 122.820 0.017 0.000 1.897 100 A HA -0.021 4.299 4.320 -0.001 0.000 0.215 100 A C 2.280 179.872 177.584 0.014 0.000 1.181 100 A CA 1.560 53.606 52.037 0.015 0.000 0.620 100 A CB -0.616 18.390 19.000 0.010 0.000 0.821 100 A HN 0.411 nan 8.150 nan 0.000 0.443 101 A N -0.488 122.339 122.820 0.012 0.000 1.930 101 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 101 A C 2.101 179.690 177.584 0.009 0.000 1.175 101 A CA 1.661 53.702 52.037 0.006 0.000 0.627 101 A CB -0.341 18.662 19.000 0.004 0.000 0.815 101 A HN 0.318 nan 8.150 nan 0.000 0.443 102 K N -0.180 120.231 120.400 0.018 0.000 2.147 102 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 102 K C 2.219 178.855 176.600 0.060 0.000 1.049 102 K CA 1.189 57.496 56.287 0.033 0.000 0.936 102 K CB -0.462 32.064 32.500 0.043 0.000 0.722 102 K HN 0.463 nan 8.250 nan 0.000 0.446 103 A N 0.625 123.476 122.820 0.050 0.000 1.872 103 A HA -0.040 4.279 4.320 -0.001 0.000 0.214 103 A C 2.424 180.039 177.584 0.052 0.000 1.187 103 A CA 1.881 53.952 52.037 0.056 0.000 0.614 103 A CB -0.947 18.077 19.000 0.040 0.000 0.826 103 A HN 0.365 nan 8.150 nan 0.000 0.442 104 G N -0.236 108.581 108.800 0.028 0.000 2.432 104 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.219 104 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.219 104 G C 1.481 176.394 174.900 0.021 0.000 1.135 104 G CA 1.198 46.304 45.100 0.010 0.000 0.767 104 G HN 0.510 nan 8.290 nan 0.000 0.550 105 L N -0.003 121.239 121.223 0.032 0.000 2.056 105 L HA 0.150 4.489 4.340 -0.001 0.000 0.207 105 L C 2.461 179.426 176.870 0.158 0.000 1.078 105 L CA 1.387 56.251 54.840 0.040 0.000 0.749 105 L CB -0.470 41.560 42.059 -0.047 0.000 0.901 105 L HN 0.159 nan 8.230 nan 0.000 0.433 106 L N -0.058 121.293 121.223 0.214 0.000 2.083 106 L HA -0.052 4.288 4.340 -0.001 0.000 0.209 106 L C 2.513 179.487 176.870 0.172 0.000 1.083 106 L CA 1.962 56.960 54.840 0.264 0.000 0.752 106 L CB -0.979 41.201 42.059 0.202 0.000 0.899 106 L HN 0.313 nan 8.230 nan 0.000 0.433 107 A N -0.838 122.060 122.820 0.130 0.000 1.902 107 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 107 A C 2.346 180.012 177.584 0.137 0.000 1.181 107 A CA 1.880 53.995 52.037 0.128 0.000 0.623 107 A CB -0.873 18.141 19.000 0.022 0.000 0.818 107 A HN 0.473 nan 8.150 nan 0.000 0.443 108 L N -0.413 120.855 121.223 0.075 0.000 2.056 108 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 108 L C 2.693 179.662 176.870 0.165 0.000 1.078 108 L CA 1.663 56.545 54.840 0.070 0.000 0.749 108 L CB -0.161 41.918 42.059 0.033 0.000 0.901 108 L HN 0.388 nan 8.230 nan 0.000 0.433 109 S N -0.314 115.501 115.700 0.191 0.000 2.371 109 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 109 S C 2.067 176.778 174.600 0.185 0.000 1.029 109 S CA 0.954 59.267 58.200 0.188 0.000 0.978 109 S CB -0.232 63.113 63.200 0.241 0.000 0.833 109 S HN 0.560 nan 8.310 nan 0.000 0.466 110 A N 0.826 123.761 122.820 0.190 0.000 1.933 110 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 110 A C 1.825 179.542 177.584 0.221 0.000 1.175 110 A CA 1.269 53.423 52.037 0.196 0.000 0.628 110 A CB -0.787 18.317 19.000 0.174 0.000 0.814 110 A HN 0.435 nan 8.150 nan 0.000 0.444 111 F N 0.485 120.478 119.950 0.072 0.000 2.163 111 F HA -0.082 4.445 4.527 -0.001 0.000 0.297 111 F C 2.746 178.581 175.800 0.059 0.000 1.094 111 F CA 1.852 59.882 58.000 0.050 0.000 1.290 111 F CB -0.761 38.258 39.000 0.031 0.000 1.017 111 F HN 0.152 nan 8.300 nan 0.000 0.483 112 T N 0.049 114.759 114.554 0.260 0.000 2.708 112 T HA -0.229 4.121 4.350 -0.001 0.000 0.266 112 T C 1.779 176.582 174.700 0.172 0.000 1.037 112 T CA 1.493 63.700 62.100 0.178 0.000 1.146 112 T CB -0.701 68.259 68.868 0.153 0.000 0.865 112 T HN 0.210 nan 8.240 nan 0.000 0.435 113 F N 2.205 122.183 119.950 0.047 0.000 2.146 113 F HA 0.095 4.622 4.527 -0.001 0.000 0.298 113 F C 2.413 178.240 175.800 0.045 0.000 1.096 113 F CA 0.808 58.826 58.000 0.030 0.000 1.275 113 F CB -0.737 38.260 39.000 -0.004 0.000 1.008 113 F HN 0.132 nan 8.300 nan 0.000 0.480 114 A N 0.224 122.976 122.820 -0.113 0.000 1.930 114 A HA 0.005 4.325 4.320 -0.001 0.000 0.217 114 A C 2.494 180.015 177.584 -0.106 0.000 1.175 114 A CA 1.515 53.428 52.037 -0.206 0.000 0.627 114 A CB -1.767 17.136 19.000 -0.162 0.000 0.815 114 A HN 0.496 nan 8.150 nan 0.000 0.443 115 G N -0.189 108.590 108.800 -0.035 0.000 2.418 115 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.217 115 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.217 115 G C 1.549 176.523 174.900 0.123 0.000 1.158 115 G CA 1.003 46.136 45.100 0.055 0.000 0.771 115 G HN 0.426 nan 8.290 nan 0.000 0.545 116 L N -0.024 121.220 121.223 0.036 0.000 2.056 116 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 116 L C 3.039 179.931 176.870 0.037 0.000 1.078 116 L CA 0.667 55.533 54.840 0.043 0.000 0.749 116 L CB -0.461 41.608 42.059 0.015 0.000 0.901 116 L HN 0.249 nan 8.230 nan 0.000 0.433 117 C N -1.247 117.987 119.300 -0.109 0.000 2.432 117 C HA -0.237 4.223 4.460 -0.001 0.000 0.277 117 C C 2.740 177.804 174.990 0.123 0.000 1.249 117 C CA 0.613 59.601 59.018 -0.050 0.000 1.725 117 C CB -0.777 26.814 27.740 -0.249 0.000 2.028 117 C HN 0.537 nan 8.230 nan 0.000 0.477 118 Y N 0.191 120.519 120.300 0.046 0.000 2.207 118 Y HA -0.227 4.322 4.550 -0.001 0.000 0.287 118 Y C 2.184 178.200 175.900 0.193 0.000 1.156 118 Y CA 1.868 60.060 58.100 0.152 0.000 1.182 118 Y CB -0.609 37.924 38.460 0.122 0.000 0.979 118 Y HN 0.352 nan 8.280 nan 0.000 0.521 119 F N 0.949 120.958 119.950 0.098 0.000 2.234 119 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 119 F C 1.890 177.626 175.800 -0.108 0.000 1.087 119 F CA 1.650 59.652 58.000 0.003 0.000 1.340 119 F CB -0.377 38.646 39.000 0.038 0.000 1.031 119 F HN 0.059 nan 8.300 nan 0.000 0.500 120 N N -1.098 117.557 118.700 -0.074 0.000 2.331 120 N HA -0.172 4.568 4.740 -0.001 0.000 0.180 120 N C 1.518 176.875 175.510 -0.256 0.000 1.019 120 N CA 1.137 54.002 53.050 -0.309 0.000 0.881 120 N CB -0.538 37.531 38.487 -0.697 0.000 0.972 120 N HN 0.412 nan 8.380 nan 0.000 0.435 121 Y N 0.390 120.523 120.300 -0.278 0.000 2.301 121 Y HA 0.096 4.645 4.550 -0.001 0.000 0.295 121 Y C 1.689 177.274 175.900 -0.526 0.000 1.126 121 Y CA 1.202 59.113 58.100 -0.315 0.000 1.154 121 Y CB 0.040 38.328 38.460 -0.286 0.000 1.075 121 Y HN 0.124 nan 8.280 nan 0.000 0.534 122 H N -0.581 118.253 119.070 -0.393 0.000 2.549 122 H HA 0.237 4.793 4.556 -0.001 0.000 0.279 122 H C -0.384 174.670 175.328 -0.457 0.000 1.018 122 H CA 0.368 56.116 56.048 -0.501 0.000 1.175 122 H CB 0.517 29.846 29.762 -0.722 0.000 1.485 122 H HN 0.314 nan 8.280 nan 0.000 0.543 123 D N -1.308 118.833 120.400 -0.433 0.000 2.958 123 D HA 0.109 4.749 4.640 -0.001 0.000 0.306 123 D C 1.538 177.490 176.300 -0.580 0.000 1.226 123 D CA -0.497 53.185 54.000 -0.530 0.000 1.032 123 D CB 1.475 41.801 40.800 -0.790 0.000 1.400 123 D HN -0.187 nan 8.370 nan 0.000 0.587 124 V N -0.023 119.507 119.914 -0.641 0.000 2.407 124 V HA 0.211 4.331 4.120 -0.001 0.000 0.248 124 V C 1.243 177.128 176.094 -0.349 0.000 1.055 124 V CA 1.339 63.406 62.300 -0.388 0.000 1.049 124 V CB -1.337 30.356 31.823 -0.218 0.000 0.662 124 V HN 0.874 nan 8.190 nan 0.000 0.455 125 G N -0.612 107.887 108.800 -0.502 0.000 2.895 125 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.686 125 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.686 125 G C 0.077 175.045 174.900 0.113 0.000 1.108 125 G CA -0.242 44.757 45.100 -0.168 0.000 0.761 125 G HN 0.189 nan 8.290 nan 0.000 0.611 126 I N 0.622 121.330 120.570 0.231 0.000 2.121 126 I HA -0.386 3.784 4.170 -0.001 0.000 0.243 126 I C 3.132 179.306 176.117 0.094 0.000 1.047 126 I CA 2.491 63.900 61.300 0.182 0.000 1.308 126 I CB -0.741 37.306 38.000 0.078 0.000 1.015 126 I HN 0.683 nan 8.210 nan 0.000 0.410 127 C N 0.212 119.532 119.300 0.033 0.000 2.413 127 C HA -0.172 4.288 4.460 -0.001 0.000 0.277 127 C C 2.702 177.699 174.990 0.012 0.000 1.265 127 C CA 1.031 60.054 59.018 0.008 0.000 1.752 127 C CB -0.892 26.837 27.740 -0.018 0.000 1.998 127 C HN 0.403 nan 8.230 nan 0.000 0.489 128 K N 0.411 120.817 120.400 0.009 0.000 2.404 128 K HA 0.285 4.604 4.320 -0.001 0.000 0.194 128 K C 1.594 178.222 176.600 0.047 0.000 1.023 128 K CA 0.754 57.044 56.287 0.005 0.000 1.094 128 K CB -0.101 32.377 32.500 -0.036 0.000 0.841 128 K HN 0.384 nan 8.250 nan 0.000 0.523 129 A N -0.529 122.356 122.820 0.108 0.000 1.924 129 A HA 0.061 4.381 4.320 -0.001 0.000 0.211 129 A C 1.936 179.613 177.584 0.155 0.000 1.198 129 A CA 0.717 52.866 52.037 0.187 0.000 0.657 129 A CB -0.354 18.894 19.000 0.414 0.000 0.852 129 A HN 0.045 nan 8.150 nan 0.000 0.454 130 V N 0.458 120.448 119.914 0.126 0.000 2.343 130 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 130 V C 3.068 179.254 176.094 0.152 0.000 1.051 130 V CA 1.949 64.321 62.300 0.121 0.000 1.036 130 V CB -1.232 30.617 31.823 0.044 0.000 0.654 130 V HN 0.581 nan 8.190 nan 0.000 0.451 131 A N -0.463 122.420 122.820 0.104 0.000 1.917 131 A HA -0.296 4.023 4.320 -0.001 0.000 0.219 131 A C 2.238 179.908 177.584 0.144 0.000 1.182 131 A CA 2.541 54.644 52.037 0.110 0.000 0.633 131 A CB -0.502 18.529 19.000 0.053 0.000 0.819 131 A HN 0.522 nan 8.150 nan 0.000 0.448 132 M N -1.518 118.153 119.600 0.118 0.000 2.132 132 M HA -0.066 4.414 4.480 -0.001 0.000 0.263 132 M C 2.190 178.566 176.300 0.128 0.000 1.065 132 M CA 1.412 56.774 55.300 0.104 0.000 1.122 132 M CB -0.375 32.274 32.600 0.082 0.000 1.365 132 M HN 0.448 nan 8.290 nan 0.000 0.411 133 L N -0.274 121.046 121.223 0.162 0.000 2.083 133 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 133 L C 2.072 179.057 176.870 0.191 0.000 1.083 133 L CA 1.837 56.776 54.840 0.165 0.000 0.752 133 L CB -0.532 41.645 42.059 0.195 0.000 0.899 133 L HN 0.427 nan 8.230 nan 0.000 0.433 134 W N 1.349 122.667 121.300 0.029 0.000 2.444 134 W HA -0.088 4.571 4.660 -0.001 0.000 0.308 134 W C 1.013 177.547 176.519 0.025 0.000 1.183 134 W CA 0.953 58.315 57.345 0.028 0.000 1.340 134 W CB 0.024 29.506 29.460 0.037 0.000 1.138 134 W HN 0.194 nan 8.180 nan 0.000 0.510 135 K N 1.509 122.028 120.400 0.198 0.000 2.243 135 K HA 0.259 4.578 4.320 -0.001 0.000 0.232 135 K C -0.524 176.090 176.600 0.024 0.000 1.237 135 K CA 0.189 56.530 56.287 0.089 0.000 1.161 135 K CB -0.216 32.347 32.500 0.105 0.000 1.505 135 K HN 0.158 nan 8.250 nan 0.000 0.271 136 L N 0.000 121.199 121.223 -0.040 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 136 L CA 0.000 54.812 54.840 -0.048 0.000 0.813 136 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502