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 3ae9_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 0.000 174.596 174.600 -0.007 0.000 1.055 35 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 35 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 36 S N 3.026 118.723 115.700 -0.004 0.000 2.505 36 S HA 0.318 4.788 4.470 -0.000 0.000 0.276 36 S C 0.321 174.919 174.600 -0.003 0.000 1.274 36 S CA -0.391 57.809 58.200 -0.001 0.000 1.053 36 S CB 0.035 63.238 63.200 0.004 0.000 0.919 36 S HN 0.645 nan 8.310 nan 0.000 0.490 37 K N 3.923 124.322 120.400 -0.001 0.000 2.171 37 K HA 0.517 4.837 4.320 -0.000 0.000 0.274 37 K C 0.624 177.228 176.600 0.007 0.000 1.110 37 K CA -0.392 55.893 56.287 -0.003 0.000 0.952 37 K CB 0.723 33.219 32.500 -0.006 0.000 1.309 37 K HN 0.444 nan 8.250 nan 0.000 0.414 38 A N 3.168 125.990 122.820 0.004 0.000 1.973 38 A HA 0.166 4.486 4.320 -0.000 0.000 0.210 38 A C 2.174 179.769 177.584 0.018 0.000 1.200 38 A CA 0.619 52.664 52.037 0.014 0.000 0.707 38 A CB -0.253 18.751 19.000 0.007 0.000 0.862 38 A HN 0.750 nan 8.150 nan 0.000 0.461 39 A N 0.682 123.497 122.820 -0.008 0.000 2.015 39 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 39 A C 2.427 180.039 177.584 0.047 0.000 1.163 39 A CA 2.130 54.157 52.037 -0.016 0.000 0.646 39 A CB -0.719 18.249 19.000 -0.053 0.000 0.806 39 A HN 0.860 nan 8.150 nan 0.000 0.448 40 S N -0.129 115.590 115.700 0.032 0.000 2.377 40 S HA -0.001 4.469 4.470 -0.000 0.000 0.223 40 S C 1.838 176.521 174.600 0.139 0.000 1.030 40 S CA 1.170 59.404 58.200 0.055 0.000 0.970 40 S CB -0.640 62.556 63.200 -0.006 0.000 0.830 40 S HN 0.412 nan 8.310 nan 0.000 0.473 41 L N 0.967 122.244 121.223 0.090 0.000 2.141 41 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 41 L C 3.037 179.924 176.870 0.028 0.000 1.094 41 L CA 1.486 56.369 54.840 0.072 0.000 0.763 41 L CB -0.689 41.399 42.059 0.049 0.000 0.908 41 L HN 0.499 nan 8.230 nan 0.000 0.437 42 H N -0.838 118.181 119.070 -0.085 0.000 2.357 42 H HA -0.265 4.291 4.556 -0.000 0.000 0.301 42 H C 2.050 177.224 175.328 -0.256 0.000 1.082 42 H CA 2.090 57.974 56.048 -0.274 0.000 1.342 42 H CB -0.158 29.442 29.762 -0.270 0.000 1.389 42 H HN 0.472 nan 8.280 nan 0.000 0.511 43 W N 1.900 123.155 121.300 -0.075 0.000 2.358 43 W HA -0.160 4.499 4.660 -0.000 0.000 0.303 43 W C 2.335 178.790 176.519 -0.106 0.000 1.208 43 W CA 2.441 59.740 57.345 -0.077 0.000 1.274 43 W CB -0.284 29.158 29.460 -0.030 0.000 1.138 43 W HN 0.080 nan 8.180 nan 0.000 0.515 44 T N -0.451 114.214 114.554 0.185 0.000 2.777 44 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 44 T C 1.882 176.513 174.700 -0.115 0.000 1.040 44 T CA 1.592 63.725 62.100 0.054 0.000 1.141 44 T CB -1.146 67.809 68.868 0.145 0.000 0.868 44 T HN 0.353 nan 8.240 nan 0.000 0.444 45 G N 1.256 109.957 108.800 -0.165 0.000 2.422 45 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.218 45 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.218 45 G C 1.456 176.280 174.900 -0.127 0.000 1.146 45 G CA 0.595 45.600 45.100 -0.158 0.000 0.769 45 G HN 0.511 nan 8.290 nan 0.000 0.547 46 E N -0.038 119.940 120.200 -0.369 0.000 2.077 46 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 46 E C 2.770 179.285 176.600 -0.142 0.000 0.989 46 E CA 0.511 56.784 56.400 -0.212 0.000 0.800 46 E CB 0.006 29.479 29.700 -0.378 0.000 0.746 46 E HN 0.136 nan 8.360 nan 0.000 0.452 47 R N 0.321 120.630 120.500 -0.319 0.000 2.148 47 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 47 R C 2.283 178.512 176.300 -0.119 0.000 1.088 47 R CA 0.482 56.414 56.100 -0.280 0.000 0.985 47 R CB -0.682 29.340 30.300 -0.464 0.000 0.880 47 R HN 0.125 nan 8.270 nan 0.000 0.451 48 V N 1.293 121.166 119.914 -0.068 0.000 2.379 48 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 48 V C 2.460 178.564 176.094 0.017 0.000 1.044 48 V CA 1.695 63.988 62.300 -0.011 0.000 1.036 48 V CB -0.518 31.315 31.823 0.016 0.000 0.664 48 V HN 0.160 nan 8.190 nan 0.000 0.453 49 V N -2.818 117.138 119.914 0.070 0.000 2.871 49 V HA -0.071 4.049 4.120 -0.000 0.000 0.256 49 V C 2.138 178.239 176.094 0.011 0.000 1.082 49 V CA 1.846 64.192 62.300 0.077 0.000 1.105 49 V CB -0.427 31.493 31.823 0.162 0.000 0.713 49 V HN 0.435 nan 8.190 nan 0.000 0.473 50 S N 1.540 117.243 115.700 0.005 0.000 2.371 50 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 50 S C 2.016 176.550 174.600 -0.109 0.000 1.029 50 S CA 1.589 59.726 58.200 -0.105 0.000 0.978 50 S CB -0.055 63.127 63.200 -0.029 0.000 0.833 50 S HN 0.824 nan 8.310 nan 0.000 0.466 51 V N -0.015 119.860 119.914 -0.064 0.000 2.667 51 V HA 0.061 4.181 4.120 -0.000 0.000 0.252 51 V C 2.018 178.085 176.094 -0.044 0.000 1.065 51 V CA 0.947 63.216 62.300 -0.051 0.000 1.083 51 V CB -0.781 31.020 31.823 -0.036 0.000 0.692 51 V HN 0.301 nan 8.190 nan 0.000 0.468 52 L N -0.280 120.919 121.223 -0.039 0.000 2.044 52 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 52 L C 2.292 179.136 176.870 -0.043 0.000 1.075 52 L CA 2.030 56.854 54.840 -0.028 0.000 0.747 52 L CB -0.559 41.493 42.059 -0.011 0.000 0.903 52 L HN 0.368 nan 8.230 nan 0.000 0.435 53 L N -1.130 120.047 121.223 -0.077 0.000 2.131 53 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 53 L C 2.214 179.030 176.870 -0.090 0.000 1.092 53 L CA 1.511 56.293 54.840 -0.097 0.000 0.759 53 L CB -0.597 41.352 42.059 -0.184 0.000 0.903 53 L HN 0.337 nan 8.230 nan 0.000 0.435 54 L N -0.708 120.458 121.223 -0.094 0.000 2.141 54 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 54 L C 2.171 179.012 176.870 -0.048 0.000 1.094 54 L CA 1.887 56.684 54.840 -0.072 0.000 0.763 54 L CB -0.988 41.031 42.059 -0.068 0.000 0.908 54 L HN 0.272 nan 8.230 nan 0.000 0.437 55 G N -1.376 107.401 108.800 -0.038 0.000 2.623 55 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.214 55 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.214 55 G C 1.457 176.348 174.900 -0.015 0.000 1.138 55 G CA 0.292 45.379 45.100 -0.022 0.000 0.794 55 G HN 0.385 nan 8.290 nan 0.000 0.535 56 L N 0.047 121.258 121.223 -0.020 0.000 2.446 56 L HA 0.271 4.611 4.340 -0.000 0.000 0.219 56 L C 2.499 179.364 176.870 -0.008 0.000 1.116 56 L CA -0.011 54.824 54.840 -0.009 0.000 0.844 56 L CB 0.004 42.058 42.059 -0.007 0.000 0.970 56 L HN 0.170 nan 8.230 nan 0.000 0.457 57 L N -0.014 121.196 121.223 -0.022 0.000 2.044 57 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 57 L C -0.200 176.668 176.870 -0.002 0.000 1.075 57 L CA 1.122 55.947 54.840 -0.025 0.000 0.747 57 L CB -1.578 40.449 42.059 -0.053 0.000 0.903 57 L HN 0.232 nan 8.230 nan 0.000 0.435 58 P HA -0.046 nan 4.420 nan 0.000 0.220 58 P C 1.404 178.746 177.300 0.069 0.000 1.152 58 P CA 1.205 64.325 63.100 0.033 0.000 0.812 58 P CB 0.057 31.760 31.700 0.006 0.000 0.792 59 A N 0.297 123.138 122.820 0.036 0.000 1.972 59 A HA -0.047 4.272 4.320 -0.000 0.000 0.219 59 A C 2.281 179.883 177.584 0.030 0.000 1.169 59 A CA 1.898 53.953 52.037 0.029 0.000 0.635 59 A CB -1.457 17.552 19.000 0.016 0.000 0.810 59 A HN 0.203 nan 8.150 nan 0.000 0.446 60 A N -1.891 120.950 122.820 0.035 0.000 1.968 60 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 60 A C 2.092 179.699 177.584 0.039 0.000 1.169 60 A CA 1.421 53.473 52.037 0.026 0.000 0.638 60 A CB -0.631 18.379 19.000 0.017 0.000 0.812 60 A HN 0.664 nan 8.150 nan 0.000 0.446 61 Y N 0.275 120.542 120.300 -0.056 0.000 2.184 61 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 61 Y C 1.894 177.767 175.900 -0.045 0.000 1.129 61 Y CA 1.681 59.743 58.100 -0.063 0.000 1.144 61 Y CB -0.158 38.256 38.460 -0.077 0.000 0.995 61 Y HN 0.192 nan 8.280 nan 0.000 0.513 62 L N -0.217 121.029 121.223 0.039 0.000 2.109 62 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 62 L C 0.332 177.159 176.870 -0.072 0.000 1.086 62 L CA 1.271 56.092 54.840 -0.031 0.000 0.760 62 L CB -0.293 41.792 42.059 0.043 0.000 0.910 62 L HN 0.146 nan 8.230 nan 0.000 0.437 63 N N 0.019 118.693 118.700 -0.043 0.000 2.746 63 N HA 0.226 4.966 4.740 -0.000 0.000 0.250 63 N C -2.736 172.750 175.510 -0.040 0.000 1.146 63 N CA -1.822 51.203 53.050 -0.042 0.000 0.828 63 N CB 1.136 39.612 38.487 -0.018 0.000 1.158 63 N HN -0.187 nan 8.380 nan 0.000 0.519 64 P HA 0.313 nan 4.420 nan 0.000 0.288 64 P C -0.538 176.737 177.300 -0.042 0.000 1.363 64 P CA -0.501 62.566 63.100 -0.054 0.000 0.837 64 P CB 0.173 31.825 31.700 -0.080 0.000 0.981 65 C N 0.003 119.287 119.300 -0.027 0.000 3.285 65 C HA 0.565 5.025 4.460 -0.000 0.000 0.320 65 C C 2.037 177.017 174.990 -0.016 0.000 1.411 65 C CA -0.435 58.572 59.018 -0.020 0.000 1.429 65 C CB 1.226 28.962 27.740 -0.006 0.000 1.812 65 C HN 0.394 nan 8.230 nan 0.000 0.454 66 S N 0.058 115.756 115.700 -0.004 0.000 2.402 66 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 66 S C 1.932 176.591 174.600 0.099 0.000 1.021 66 S CA 1.947 60.153 58.200 0.009 0.000 0.974 66 S CB -0.572 62.654 63.200 0.045 0.000 0.800 66 S HN 1.288 nan 8.310 nan 0.000 0.484 67 A N 0.589 123.478 122.820 0.114 0.000 1.968 67 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 67 A C 2.050 179.715 177.584 0.135 0.000 1.169 67 A CA 1.531 53.663 52.037 0.160 0.000 0.638 67 A CB -0.533 18.521 19.000 0.091 0.000 0.812 67 A HN 0.591 nan 8.150 nan 0.000 0.446 68 M N -0.140 119.499 119.600 0.065 0.000 2.349 68 M HA -0.030 4.449 4.480 -0.000 0.000 0.266 68 M C 1.071 177.385 176.300 0.024 0.000 1.076 68 M CA 1.314 56.639 55.300 0.042 0.000 1.126 68 M CB -0.323 32.287 32.600 0.016 0.000 1.392 68 M HN 0.332 nan 8.290 nan 0.000 0.440 69 D N -0.804 119.575 120.400 -0.035 0.000 2.097 69 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 69 D C 1.808 178.024 176.300 -0.140 0.000 0.989 69 D CA 1.696 55.612 54.000 -0.140 0.000 0.827 69 D CB -0.366 40.254 40.800 -0.300 0.000 0.966 69 D HN 0.463 nan 8.370 nan 0.000 0.456 70 Y N 1.444 121.770 120.300 0.044 0.000 2.220 70 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 70 Y C 2.846 178.800 175.900 0.090 0.000 1.129 70 Y CA 1.192 59.326 58.100 0.056 0.000 1.161 70 Y CB -0.417 38.071 38.460 0.046 0.000 0.997 70 Y HN -0.023 nan 8.280 nan 0.000 0.522 71 S N 0.008 115.836 115.700 0.214 0.000 2.382 71 S HA -0.190 4.279 4.470 -0.000 0.000 0.228 71 S C 1.922 176.583 174.600 0.102 0.000 1.027 71 S CA 1.267 59.551 58.200 0.140 0.000 0.991 71 S CB -0.829 62.429 63.200 0.097 0.000 0.823 71 S HN 0.374 nan 8.310 nan 0.000 0.469 72 L N 1.893 123.162 121.223 0.077 0.000 2.109 72 L HA 0.314 4.654 4.340 -0.000 0.000 0.207 72 L C 2.606 179.521 176.870 0.074 0.000 1.086 72 L CA 1.432 56.302 54.840 0.050 0.000 0.760 72 L CB -1.134 40.938 42.059 0.022 0.000 0.910 72 L HN 0.342 nan 8.230 nan 0.000 0.437 73 A N -0.566 122.315 122.820 0.103 0.000 1.930 73 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 73 A C 2.421 180.183 177.584 0.297 0.000 1.175 73 A CA 1.500 53.629 52.037 0.152 0.000 0.627 73 A CB -0.973 18.083 19.000 0.094 0.000 0.815 73 A HN 0.525 nan 8.150 nan 0.000 0.443 74 A N -0.161 122.852 122.820 0.322 0.000 1.898 74 A HA 0.229 4.548 4.320 -0.000 0.000 0.216 74 A C 2.472 180.077 177.584 0.036 0.000 1.181 74 A CA 1.899 54.077 52.037 0.236 0.000 0.620 74 A CB -0.914 18.195 19.000 0.181 0.000 0.819 74 A HN 0.982 nan 8.150 nan 0.000 0.442 75 A N -0.941 121.906 122.820 0.045 0.000 1.968 75 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 75 A C 2.095 179.696 177.584 0.029 0.000 1.169 75 A CA 1.482 53.523 52.037 0.007 0.000 0.638 75 A CB -0.482 18.521 19.000 0.006 0.000 0.812 75 A HN 0.494 nan 8.150 nan 0.000 0.446 76 L N 0.327 121.583 121.223 0.055 0.000 2.056 76 L HA -0.106 4.233 4.340 -0.000 0.000 0.207 76 L C 2.774 179.697 176.870 0.089 0.000 1.078 76 L CA 2.607 57.491 54.840 0.073 0.000 0.749 76 L CB -0.551 41.546 42.059 0.064 0.000 0.901 76 L HN 0.561 nan 8.230 nan 0.000 0.433 77 T N -3.373 111.230 114.554 0.081 0.000 2.985 77 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 77 T C 1.971 176.641 174.700 -0.050 0.000 1.076 77 T CA 1.053 63.189 62.100 0.060 0.000 1.135 77 T CB -0.498 68.456 68.868 0.142 0.000 0.890 77 T HN 0.299 nan 8.240 nan 0.000 0.480 78 L N 0.119 121.256 121.223 -0.143 0.000 2.023 78 L HA 0.008 4.347 4.340 -0.000 0.000 0.205 78 L C 2.841 179.548 176.870 -0.271 0.000 1.073 78 L CA 1.824 56.448 54.840 -0.359 0.000 0.745 78 L CB -0.395 41.392 42.059 -0.454 0.000 0.900 78 L HN 0.351 nan 8.230 nan 0.000 0.435 79 H N -0.704 118.282 119.070 -0.139 0.000 2.387 79 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 79 H C 1.916 177.277 175.328 0.055 0.000 1.090 79 H CA 1.787 57.840 56.048 0.008 0.000 1.332 79 H CB -0.216 29.557 29.762 0.019 0.000 1.386 79 H HN 0.349 nan 8.280 nan 0.000 0.516 80 G N -1.142 107.689 108.800 0.051 0.000 2.402 80 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.216 80 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.216 80 G C 1.625 176.542 174.900 0.028 0.000 1.162 80 G CA 1.049 46.167 45.100 0.032 0.000 0.777 80 G HN 0.589 nan 8.290 nan 0.000 0.539 81 H N -1.017 118.015 119.070 -0.063 0.000 2.353 81 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 81 H C 2.123 177.502 175.328 0.084 0.000 1.090 81 H CA 1.712 57.737 56.048 -0.039 0.000 1.327 81 H CB -0.169 29.509 29.762 -0.140 0.000 1.383 81 H HN 0.373 nan 8.280 nan 0.000 0.508 82 W N 0.649 121.880 121.300 -0.115 0.000 2.467 82 W HA 0.170 4.830 4.660 -0.000 0.000 0.275 82 W C 2.554 178.973 176.519 -0.167 0.000 1.239 82 W CA 1.112 58.369 57.345 -0.148 0.000 1.266 82 W CB -1.028 28.361 29.460 -0.118 0.000 1.112 82 W HN 0.396 nan 8.180 nan 0.000 0.576 83 G N 0.506 109.298 108.800 -0.013 0.000 2.414 83 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 83 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 83 G C 1.385 176.270 174.900 -0.024 0.000 1.188 83 G CA 1.030 46.080 45.100 -0.082 0.000 0.783 83 G HN -0.002 nan 8.290 nan 0.000 0.537 84 I N 2.041 122.598 120.570 -0.022 0.000 2.361 84 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 84 I C 3.023 179.128 176.117 -0.020 0.000 1.133 84 I CA 1.254 62.550 61.300 -0.005 0.000 1.413 84 I CB -1.619 36.383 38.000 0.003 0.000 1.073 84 I HN 0.235 nan 8.210 nan 0.000 0.424 85 G N 0.636 109.399 108.800 -0.063 0.000 2.462 85 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 85 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 85 G C 1.554 176.437 174.900 -0.027 0.000 1.121 85 G CA 0.375 45.441 45.100 -0.056 0.000 0.758 85 G HN 0.371 nan 8.290 nan 0.000 0.559 86 Q N -0.009 119.784 119.800 -0.012 0.000 2.137 86 Q HA 0.036 4.375 4.340 -0.000 0.000 0.198 86 Q C 2.955 178.930 176.000 -0.041 0.000 0.960 86 Q CA 0.757 56.544 55.803 -0.026 0.000 0.847 86 Q CB -0.427 28.306 28.738 -0.009 0.000 0.915 86 Q HN 0.450 nan 8.270 nan 0.000 0.448 87 V N 0.477 120.395 119.914 0.007 0.000 2.358 87 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 87 V C 2.481 178.629 176.094 0.090 0.000 1.047 87 V CA 1.200 63.546 62.300 0.077 0.000 1.035 87 V CB -0.686 31.229 31.823 0.154 0.000 0.658 87 V HN 0.057 nan 8.190 nan 0.000 0.452 88 V N 1.212 121.157 119.914 0.051 0.000 2.295 88 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 88 V C 2.702 178.798 176.094 0.004 0.000 1.049 88 V CA 2.538 64.866 62.300 0.046 0.000 1.024 88 V CB -1.210 30.627 31.823 0.023 0.000 0.648 88 V HN 0.800 nan 8.190 nan 0.000 0.447 89 T N -3.084 111.447 114.554 -0.039 0.000 3.113 89 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 89 T C 1.226 175.860 174.700 -0.110 0.000 1.143 89 T CA 1.161 63.222 62.100 -0.065 0.000 1.090 89 T CB -0.200 68.623 68.868 -0.076 0.000 0.922 89 T HN 0.413 nan 8.240 nan 0.000 0.521 90 D N -0.081 120.206 120.400 -0.187 0.000 2.394 90 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 90 D C 1.237 177.300 176.300 -0.395 0.000 0.990 90 D CA 0.676 54.454 54.000 -0.369 0.000 0.902 90 D CB 0.073 40.505 40.800 -0.614 0.000 1.038 90 D HN 0.531 nan 8.370 nan 0.000 0.499 91 Y N 0.271 120.568 120.300 -0.005 0.000 2.559 91 Y HA 0.159 4.709 4.550 -0.000 0.000 0.279 91 Y C 1.041 176.938 175.900 -0.004 0.000 1.117 91 Y CA -0.196 57.902 58.100 -0.004 0.000 1.263 91 Y CB 0.513 38.972 38.460 -0.002 0.000 1.230 91 Y HN -0.332 nan 8.280 nan 0.000 0.528 92 V N 4.522 124.516 119.914 0.134 0.000 2.377 92 V HA 0.040 4.160 4.120 -0.000 0.000 0.254 92 V C 0.130 176.248 176.094 0.040 0.000 1.060 92 V CA -0.232 62.114 62.300 0.076 0.000 1.068 92 V CB -0.813 31.043 31.823 0.055 0.000 1.113 92 V HN 0.162 nan 8.190 nan 0.000 0.484 93 R N 3.626 124.150 120.500 0.040 0.000 2.357 93 R HA 0.623 4.963 4.340 -0.000 0.000 0.296 93 R C 0.674 176.983 176.300 0.015 0.000 1.052 93 R CA 0.453 56.567 56.100 0.022 0.000 0.988 93 R CB 1.285 31.600 30.300 0.026 0.000 1.025 93 R HN 1.014 nan 8.270 nan 0.000 0.469 94 G N 1.995 110.799 108.800 0.007 0.000 2.705 94 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 94 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 94 G C 0.157 175.059 174.900 0.004 0.000 1.285 94 G CA -0.058 45.044 45.100 0.004 0.000 0.800 94 G HN 0.638 nan 8.290 nan 0.000 0.611 95 D N 0.490 120.891 120.400 0.002 0.000 2.269 95 D HA 0.202 4.841 4.640 -0.000 0.000 0.208 95 D C 2.593 178.896 176.300 0.005 0.000 0.963 95 D CA 2.152 56.154 54.000 0.002 0.000 0.864 95 D CB -0.202 40.598 40.800 0.000 0.000 0.936 95 D HN 1.001 nan 8.370 nan 0.000 0.505 96 A N -0.328 122.495 122.820 0.006 0.000 1.940 96 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 96 A C 1.936 179.525 177.584 0.008 0.000 1.176 96 A CA 1.203 53.244 52.037 0.006 0.000 0.631 96 A CB -0.384 18.620 19.000 0.006 0.000 0.814 96 A HN 0.341 nan 8.150 nan 0.000 0.446 97 L N -1.837 119.392 121.223 0.010 0.000 2.609 97 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 97 L C 2.257 179.136 176.870 0.015 0.000 1.087 97 L CA 0.746 55.593 54.840 0.012 0.000 0.874 97 L CB -0.129 41.938 42.059 0.014 0.000 1.114 97 L HN 0.452 nan 8.230 nan 0.000 0.488 98 Q N 0.249 120.057 119.800 0.013 0.000 2.172 98 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 98 Q C 2.146 178.155 176.000 0.015 0.000 0.964 98 Q CA 1.337 57.148 55.803 0.013 0.000 0.855 98 Q CB 0.207 28.950 28.738 0.007 0.000 0.918 98 Q HN 0.355 nan 8.270 nan 0.000 0.444 99 K N -0.419 119.990 120.400 0.014 0.000 2.057 99 K HA -0.117 4.202 4.320 -0.000 0.000 0.207 99 K C 1.819 178.431 176.600 0.021 0.000 1.049 99 K CA 1.177 57.474 56.287 0.017 0.000 0.931 99 K CB -0.114 32.395 32.500 0.014 0.000 0.714 99 K HN 0.222 nan 8.250 nan 0.000 0.440 100 A N 0.606 123.436 122.820 0.018 0.000 2.014 100 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 100 A C 2.180 179.776 177.584 0.020 0.000 1.163 100 A CA 1.410 53.457 52.037 0.017 0.000 0.652 100 A CB -0.443 18.563 19.000 0.011 0.000 0.808 100 A HN 0.440 nan 8.150 nan 0.000 0.449 101 A N -0.182 122.651 122.820 0.023 0.000 1.897 101 A HA -0.072 4.247 4.320 -0.000 0.000 0.215 101 A C 2.101 179.708 177.584 0.038 0.000 1.181 101 A CA 1.506 53.559 52.037 0.027 0.000 0.620 101 A CB -0.275 18.741 19.000 0.027 0.000 0.821 101 A HN 0.302 nan 8.150 nan 0.000 0.443 102 K N -0.175 120.250 120.400 0.042 0.000 2.103 102 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 102 K C 2.222 178.876 176.600 0.090 0.000 1.052 102 K CA 1.188 57.513 56.287 0.063 0.000 0.945 102 K CB -0.488 32.045 32.500 0.056 0.000 0.722 102 K HN 0.437 nan 8.250 nan 0.000 0.443 103 A N 0.805 123.663 122.820 0.063 0.000 1.929 103 A HA -0.014 4.305 4.320 -0.000 0.000 0.216 103 A C 2.400 180.013 177.584 0.048 0.000 1.176 103 A CA 1.766 53.838 52.037 0.058 0.000 0.628 103 A CB -0.830 18.193 19.000 0.039 0.000 0.816 103 A HN 0.357 nan 8.150 nan 0.000 0.444 104 G N -0.311 108.509 108.800 0.034 0.000 2.422 104 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 104 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 104 G C 1.453 176.370 174.900 0.028 0.000 1.140 104 G CA 1.150 46.258 45.100 0.013 0.000 0.775 104 G HN 0.485 nan 8.290 nan 0.000 0.545 105 L N 0.067 121.332 121.223 0.070 0.000 2.072 105 L HA 0.218 4.558 4.340 -0.000 0.000 0.205 105 L C 2.447 179.425 176.870 0.180 0.000 1.079 105 L CA 1.287 56.198 54.840 0.118 0.000 0.752 105 L CB -0.548 41.584 42.059 0.121 0.000 0.906 105 L HN 0.145 nan 8.230 nan 0.000 0.436 106 L N 0.127 121.464 121.223 0.191 0.000 2.079 106 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 106 L C 2.483 179.381 176.870 0.047 0.000 1.081 106 L CA 2.015 56.921 54.840 0.110 0.000 0.752 106 L CB -0.956 41.166 42.059 0.105 0.000 0.896 106 L HN 0.322 nan 8.230 nan 0.000 0.433 107 A N -0.894 121.955 122.820 0.050 0.000 1.930 107 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 107 A C 2.335 179.938 177.584 0.033 0.000 1.175 107 A CA 1.854 53.913 52.037 0.036 0.000 0.627 107 A CB -0.834 18.132 19.000 -0.057 0.000 0.815 107 A HN 0.483 nan 8.150 nan 0.000 0.443 108 L N -0.503 120.722 121.223 0.004 0.000 2.093 108 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 108 L C 2.655 179.600 176.870 0.125 0.000 1.085 108 L CA 1.481 56.337 54.840 0.027 0.000 0.755 108 L CB -0.110 41.961 42.059 0.019 0.000 0.904 108 L HN 0.356 nan 8.230 nan 0.000 0.435 109 S N -0.339 115.423 115.700 0.103 0.000 2.383 109 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 109 S C 2.033 176.685 174.600 0.086 0.000 1.026 109 S CA 1.011 59.249 58.200 0.063 0.000 0.981 109 S CB -0.205 62.937 63.200 -0.096 0.000 0.818 109 S HN 0.579 nan 8.310 nan 0.000 0.472 110 A N 0.754 123.641 122.820 0.111 0.000 1.930 110 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 110 A C 1.794 179.524 177.584 0.244 0.000 1.175 110 A CA 1.045 53.183 52.037 0.168 0.000 0.627 110 A CB -0.757 18.334 19.000 0.152 0.000 0.815 110 A HN 0.428 nan 8.150 nan 0.000 0.443 111 F N 0.943 120.924 119.950 0.053 0.000 2.186 111 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 111 F C 2.709 178.540 175.800 0.053 0.000 1.090 111 F CA 1.870 59.895 58.000 0.042 0.000 1.307 111 F CB -0.778 38.236 39.000 0.023 0.000 1.019 111 F HN 0.171 nan 8.300 nan 0.000 0.489 112 T N -0.283 114.419 114.554 0.248 0.000 2.777 112 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 112 T C 1.787 176.584 174.700 0.160 0.000 1.040 112 T CA 1.244 63.444 62.100 0.167 0.000 1.141 112 T CB -0.693 68.261 68.868 0.144 0.000 0.868 112 T HN 0.210 nan 8.240 nan 0.000 0.444 113 F N 2.243 122.216 119.950 0.039 0.000 2.146 113 F HA 0.132 4.658 4.527 -0.000 0.000 0.298 113 F C 2.413 178.241 175.800 0.045 0.000 1.096 113 F CA 0.756 58.773 58.000 0.028 0.000 1.275 113 F CB -0.598 38.400 39.000 -0.003 0.000 1.008 113 F HN 0.132 nan 8.300 nan 0.000 0.480 114 A N 0.139 122.941 122.820 -0.030 0.000 1.969 114 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 114 A C 2.468 180.008 177.584 -0.073 0.000 1.169 114 A CA 1.417 53.378 52.037 -0.126 0.000 0.635 114 A CB -1.737 17.189 19.000 -0.123 0.000 0.810 114 A HN 0.486 nan 8.150 nan 0.000 0.445 115 G N -0.196 108.589 108.800 -0.025 0.000 2.408 115 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 115 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 115 G C 1.527 176.494 174.900 0.110 0.000 1.150 115 G CA 0.997 46.125 45.100 0.046 0.000 0.776 115 G HN 0.432 nan 8.290 nan 0.000 0.542 116 L N -0.062 121.171 121.223 0.017 0.000 2.109 116 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 116 L C 2.931 179.819 176.870 0.029 0.000 1.086 116 L CA 0.491 55.342 54.840 0.018 0.000 0.760 116 L CB -0.400 41.636 42.059 -0.039 0.000 0.910 116 L HN 0.225 nan 8.230 nan 0.000 0.437 117 C N -1.251 117.994 119.300 -0.093 0.000 2.435 117 C HA -0.197 4.262 4.460 -0.000 0.000 0.279 117 C C 2.708 177.811 174.990 0.188 0.000 1.321 117 C CA 0.305 59.323 59.018 0.001 0.000 1.752 117 C CB -0.770 26.853 27.740 -0.195 0.000 1.959 117 C HN 0.519 nan 8.230 nan 0.000 0.500 118 Y N 0.007 120.363 120.300 0.093 0.000 2.242 118 Y HA -0.125 4.424 4.550 -0.000 0.000 0.291 118 Y C 2.160 178.201 175.900 0.234 0.000 1.137 118 Y CA 1.525 59.746 58.100 0.202 0.000 1.181 118 Y CB -0.545 37.981 38.460 0.110 0.000 0.989 118 Y HN 0.324 nan 8.280 nan 0.000 0.527 119 F N 0.882 120.897 119.950 0.109 0.000 2.186 119 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 119 F C 1.919 177.671 175.800 -0.080 0.000 1.090 119 F CA 1.658 59.664 58.000 0.010 0.000 1.307 119 F CB -0.319 38.701 39.000 0.034 0.000 1.019 119 F HN 0.052 nan 8.300 nan 0.000 0.489 120 N N -0.989 117.719 118.700 0.013 0.000 2.250 120 N HA -0.181 4.559 4.740 -0.000 0.000 0.181 120 N C 1.652 177.073 175.510 -0.148 0.000 1.017 120 N CA 1.230 54.162 53.050 -0.197 0.000 0.866 120 N CB -0.738 37.409 38.487 -0.566 0.000 0.985 120 N HN 0.392 nan 8.380 nan 0.000 0.429 121 Y N 0.821 121.036 120.300 -0.141 0.000 2.269 121 Y HA 0.014 4.564 4.550 -0.000 0.000 0.294 121 Y C 2.314 177.989 175.900 -0.374 0.000 1.120 121 Y CA 1.505 59.509 58.100 -0.159 0.000 1.159 121 Y CB -0.054 38.340 38.460 -0.111 0.000 1.024 121 Y HN 0.143 nan 8.280 nan 0.000 0.532 122 H N -1.631 117.225 119.070 -0.356 0.000 2.406 122 H HA 0.055 4.610 4.556 -0.000 0.000 0.304 122 H C 0.612 175.666 175.328 -0.456 0.000 1.042 122 H CA 0.975 56.728 56.048 -0.491 0.000 1.360 122 H CB -0.007 29.339 29.762 -0.694 0.000 1.448 122 H HN 0.252 nan 8.280 nan 0.000 0.553 123 D N -0.239 119.913 120.400 -0.413 0.000 2.360 123 D HA 0.027 4.667 4.640 -0.000 0.000 0.289 123 D C 1.900 177.869 176.300 -0.551 0.000 1.183 123 D CA -0.064 53.625 54.000 -0.518 0.000 1.082 123 D CB 0.952 41.292 40.800 -0.766 0.000 1.146 123 D HN -0.183 nan 8.370 nan 0.000 0.545 124 V N -0.584 118.922 119.914 -0.681 0.000 2.270 124 V HA 0.174 4.294 4.120 -0.000 0.000 0.245 124 V C 1.169 177.070 176.094 -0.321 0.000 1.043 124 V CA 1.528 63.589 62.300 -0.399 0.000 1.014 124 V CB -1.089 30.597 31.823 -0.229 0.000 0.645 124 V HN 0.849 nan 8.190 nan 0.000 0.447 125 G N -0.356 108.210 108.800 -0.390 0.000 2.906 125 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 125 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 125 G C 0.068 175.106 174.900 0.229 0.000 1.170 125 G CA -0.249 44.822 45.100 -0.049 0.000 0.775 125 G HN 0.639 nan 8.290 nan 0.000 0.630 126 I N -1.112 119.612 120.570 0.258 0.000 2.567 126 I HA -0.082 4.088 4.170 -0.000 0.000 0.257 126 I C 2.452 178.615 176.117 0.077 0.000 1.184 126 I CA 1.556 62.955 61.300 0.165 0.000 1.451 126 I CB -0.749 37.276 38.000 0.041 0.000 1.089 126 I HN 0.461 nan 8.210 nan 0.000 0.441 127 C N 1.262 120.584 119.300 0.037 0.000 2.489 127 C HA -0.078 4.382 4.460 -0.000 0.000 0.279 127 C C 2.814 177.815 174.990 0.019 0.000 1.266 127 C CA 1.250 60.274 59.018 0.009 0.000 1.707 127 C CB -0.749 26.980 27.740 -0.018 0.000 2.059 127 C HN 0.520 nan 8.230 nan 0.000 0.481 128 K N 1.248 121.662 120.400 0.024 0.000 2.288 128 K HA 0.109 4.429 4.320 -0.000 0.000 0.201 128 K C 1.869 178.512 176.600 0.072 0.000 1.048 128 K CA 1.204 57.506 56.287 0.025 0.000 0.956 128 K CB -0.320 32.175 32.500 -0.008 0.000 0.746 128 K HN 0.380 nan 8.250 nan 0.000 0.461 129 A N -0.031 122.869 122.820 0.132 0.000 1.902 129 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 129 A C 2.148 179.821 177.584 0.149 0.000 1.181 129 A CA 1.749 53.902 52.037 0.193 0.000 0.623 129 A CB -0.618 18.587 19.000 0.341 0.000 0.818 129 A HN 0.104 nan 8.150 nan 0.000 0.443 130 V N -0.196 119.787 119.914 0.115 0.000 2.453 130 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 130 V C 3.015 179.202 176.094 0.155 0.000 1.048 130 V CA 1.678 64.053 62.300 0.124 0.000 1.049 130 V CB -1.259 30.575 31.823 0.017 0.000 0.672 130 V HN 0.593 nan 8.190 nan 0.000 0.457 131 A N -0.303 122.573 122.820 0.094 0.000 1.940 131 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 131 A C 2.243 179.906 177.584 0.131 0.000 1.176 131 A CA 2.289 54.382 52.037 0.093 0.000 0.631 131 A CB -0.458 18.563 19.000 0.036 0.000 0.814 131 A HN 0.510 nan 8.150 nan 0.000 0.446 132 M N -1.609 118.061 119.600 0.117 0.000 2.236 132 M HA 0.007 4.487 4.480 -0.000 0.000 0.266 132 M C 2.144 178.522 176.300 0.129 0.000 1.070 132 M CA 1.021 56.384 55.300 0.104 0.000 1.137 132 M CB -0.250 32.399 32.600 0.081 0.000 1.378 132 M HN 0.434 nan 8.290 nan 0.000 0.426 133 L N -0.401 120.925 121.223 0.171 0.000 2.093 133 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 133 L C 2.087 179.070 176.870 0.189 0.000 1.085 133 L CA 1.722 56.664 54.840 0.170 0.000 0.755 133 L CB -0.444 41.738 42.059 0.205 0.000 0.904 133 L HN 0.411 nan 8.230 nan 0.000 0.435 134 W N 1.262 122.579 121.300 0.029 0.000 2.407 134 W HA -0.098 4.562 4.660 -0.001 0.000 0.305 134 W C 0.908 177.442 176.519 0.025 0.000 1.196 134 W CA 0.991 58.353 57.345 0.028 0.000 1.311 134 W CB 0.076 29.559 29.460 0.039 0.000 1.135 134 W HN 0.197 nan 8.180 nan 0.000 0.514 135 K N 1.246 121.776 120.400 0.216 0.000 2.187 135 K HA 0.313 4.633 4.320 -0.000 0.000 0.242 135 K C -0.556 176.075 176.600 0.051 0.000 1.179 135 K CA -0.011 56.342 56.287 0.111 0.000 1.097 135 K CB 0.126 32.694 32.500 0.112 0.000 1.634 135 K HN 0.089 nan 8.250 nan 0.000 0.335 136 L N 0.000 121.225 121.223 0.004 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 136 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502