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 3ae5_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 0.000 174.597 174.600 -0.005 0.000 1.055 35 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 35 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 36 S N 2.354 118.052 115.700 -0.004 0.000 2.562 36 S HA 0.372 4.842 4.470 -0.000 0.000 0.281 36 S C -0.159 174.437 174.600 -0.006 0.000 1.333 36 S CA -0.044 58.155 58.200 -0.002 0.000 1.052 36 S CB -0.097 63.102 63.200 -0.001 0.000 0.884 36 S HN 0.608 nan 8.310 nan 0.000 0.506 37 K N 3.244 123.643 120.400 -0.002 0.000 2.606 37 K HA 0.620 4.940 4.320 -0.000 0.000 0.196 37 K C 0.559 177.161 176.600 0.004 0.000 1.048 37 K CA -0.664 55.621 56.287 -0.004 0.000 1.017 37 K CB 0.842 33.339 32.500 -0.005 0.000 1.413 37 K HN 0.418 nan 8.250 nan 0.000 0.568 38 A N 2.147 124.965 122.820 -0.003 0.000 1.872 38 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 38 A C 2.272 179.863 177.584 0.011 0.000 1.187 38 A CA 1.510 53.545 52.037 -0.002 0.000 0.614 38 A CB -0.523 18.462 19.000 -0.024 0.000 0.826 38 A HN 0.725 nan 8.150 nan 0.000 0.442 39 A N -0.771 122.049 122.820 0.000 0.000 2.067 39 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 39 A C 2.363 179.993 177.584 0.077 0.000 1.158 39 A CA 1.943 53.999 52.037 0.031 0.000 0.661 39 A CB -0.654 18.342 19.000 -0.007 0.000 0.801 39 A HN 0.562 nan 8.150 nan 0.000 0.452 40 S N -0.322 115.401 115.700 0.039 0.000 2.345 40 S HA -0.038 4.432 4.470 -0.000 0.000 0.219 40 S C 1.884 176.545 174.600 0.102 0.000 1.031 40 S CA 1.260 59.486 58.200 0.042 0.000 0.984 40 S CB -0.411 62.791 63.200 0.003 0.000 0.874 40 S HN 0.491 nan 8.310 nan 0.000 0.451 41 L N 1.062 122.329 121.223 0.073 0.000 2.156 41 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 41 L C 2.741 179.631 176.870 0.033 0.000 1.095 41 L CA 1.460 56.337 54.840 0.062 0.000 0.770 41 L CB -0.786 41.301 42.059 0.047 0.000 0.914 41 L HN 0.539 nan 8.230 nan 0.000 0.439 42 H N -0.621 118.401 119.070 -0.080 0.000 2.353 42 H HA -0.272 4.284 4.556 -0.000 0.000 0.300 42 H C 2.120 177.302 175.328 -0.243 0.000 1.090 42 H CA 2.092 57.985 56.048 -0.259 0.000 1.327 42 H CB -0.154 29.437 29.762 -0.285 0.000 1.383 42 H HN 0.457 nan 8.280 nan 0.000 0.508 43 W N 2.121 123.244 121.300 -0.294 0.000 2.363 43 W HA -0.164 4.496 4.660 -0.000 0.000 0.296 43 W C 2.344 178.729 176.519 -0.223 0.000 1.212 43 W CA 2.464 59.644 57.345 -0.274 0.000 1.260 43 W CB -0.251 29.140 29.460 -0.115 0.000 1.131 43 W HN 0.113 nan 8.180 nan 0.000 0.530 44 T N -0.691 113.904 114.554 0.068 0.000 2.777 44 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 44 T C 1.911 176.530 174.700 -0.135 0.000 1.040 44 T CA 1.564 63.663 62.100 -0.002 0.000 1.141 44 T CB -1.139 67.781 68.868 0.087 0.000 0.868 44 T HN 0.336 nan 8.240 nan 0.000 0.444 45 G N 1.626 110.323 108.800 -0.171 0.000 2.440 45 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 45 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 45 G C 1.432 176.329 174.900 -0.004 0.000 1.154 45 G CA 0.783 45.835 45.100 -0.081 0.000 0.767 45 G HN 0.547 nan 8.290 nan 0.000 0.552 46 E N 0.183 120.220 120.200 -0.271 0.000 2.118 46 E HA -0.120 4.229 4.350 -0.000 0.000 0.195 46 E C 2.726 179.273 176.600 -0.088 0.000 0.992 46 E CA 0.709 57.049 56.400 -0.100 0.000 0.804 46 E CB -0.034 29.439 29.700 -0.379 0.000 0.741 46 E HN 0.241 nan 8.360 nan 0.000 0.458 47 R N 0.425 120.771 120.500 -0.256 0.000 2.153 47 R HA 0.002 4.342 4.340 -0.000 0.000 0.218 47 R C 2.349 178.592 176.300 -0.096 0.000 1.072 47 R CA 0.509 56.477 56.100 -0.220 0.000 0.990 47 R CB -0.740 29.356 30.300 -0.339 0.000 0.889 47 R HN 0.120 nan 8.270 nan 0.000 0.452 48 V N 1.785 121.669 119.914 -0.050 0.000 2.358 48 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 48 V C 2.594 178.695 176.094 0.011 0.000 1.047 48 V CA 1.840 64.138 62.300 -0.004 0.000 1.035 48 V CB -0.591 31.248 31.823 0.027 0.000 0.658 48 V HN 0.170 nan 8.190 nan 0.000 0.452 49 V N -2.837 117.108 119.914 0.053 0.000 2.667 49 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 49 V C 2.217 178.282 176.094 -0.048 0.000 1.065 49 V CA 1.988 64.309 62.300 0.034 0.000 1.083 49 V CB -0.684 31.195 31.823 0.093 0.000 0.692 49 V HN 0.437 nan 8.190 nan 0.000 0.468 50 S N 1.392 117.057 115.700 -0.059 0.000 2.383 50 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 50 S C 1.988 176.518 174.600 -0.117 0.000 1.026 50 S CA 1.680 59.789 58.200 -0.151 0.000 0.981 50 S CB -0.198 62.941 63.200 -0.102 0.000 0.818 50 S HN 0.846 nan 8.310 nan 0.000 0.472 51 V N -0.586 119.285 119.914 -0.072 0.000 2.871 51 V HA 0.078 4.198 4.120 -0.000 0.000 0.256 51 V C 1.872 177.939 176.094 -0.045 0.000 1.082 51 V CA 0.878 63.146 62.300 -0.053 0.000 1.105 51 V CB -0.718 31.084 31.823 -0.035 0.000 0.713 51 V HN 0.295 nan 8.190 nan 0.000 0.473 52 L N -0.461 120.736 121.223 -0.044 0.000 2.044 52 L HA 0.047 4.387 4.340 -0.000 0.000 0.205 52 L C 2.486 179.327 176.870 -0.049 0.000 1.075 52 L CA 1.936 56.755 54.840 -0.034 0.000 0.747 52 L CB -0.783 41.264 42.059 -0.020 0.000 0.903 52 L HN 0.443 nan 8.230 nan 0.000 0.435 53 L N -0.369 120.802 121.223 -0.087 0.000 2.093 53 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 53 L C 2.346 179.159 176.870 -0.095 0.000 1.085 53 L CA 1.327 56.102 54.840 -0.108 0.000 0.755 53 L CB -0.488 41.446 42.059 -0.209 0.000 0.904 53 L HN 0.124 nan 8.230 nan 0.000 0.435 54 L N -0.608 120.556 121.223 -0.098 0.000 2.093 54 L HA 0.023 4.362 4.340 -0.000 0.000 0.208 54 L C 2.256 179.097 176.870 -0.048 0.000 1.085 54 L CA 1.887 56.682 54.840 -0.073 0.000 0.755 54 L CB -1.114 40.903 42.059 -0.070 0.000 0.904 54 L HN 0.288 nan 8.230 nan 0.000 0.435 55 G N -0.936 107.840 108.800 -0.040 0.000 2.421 55 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 55 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 55 G C 1.565 176.456 174.900 -0.015 0.000 1.143 55 G CA 0.733 45.819 45.100 -0.023 0.000 0.784 55 G HN 0.397 nan 8.290 nan 0.000 0.541 56 L N -0.048 121.163 121.223 -0.019 0.000 2.156 56 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 56 L C 2.787 179.654 176.870 -0.005 0.000 1.095 56 L CA 0.206 55.041 54.840 -0.007 0.000 0.770 56 L CB -0.230 41.826 42.059 -0.006 0.000 0.914 56 L HN 0.180 nan 8.230 nan 0.000 0.439 57 L N 0.211 121.422 121.223 -0.019 0.000 2.046 57 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 57 L C -0.058 176.809 176.870 -0.004 0.000 1.077 57 L CA 1.294 56.121 54.840 -0.023 0.000 0.747 57 L CB -1.816 40.215 42.059 -0.047 0.000 0.896 57 L HN 0.280 nan 8.230 nan 0.000 0.432 58 P HA -0.063 nan 4.420 nan 0.000 0.222 58 P C 1.293 178.637 177.300 0.073 0.000 1.153 58 P CA 1.359 64.478 63.100 0.031 0.000 0.798 58 P CB 0.143 31.845 31.700 0.004 0.000 0.796 59 A N 0.520 123.363 122.820 0.038 0.000 2.014 59 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 59 A C 2.380 179.983 177.584 0.031 0.000 1.163 59 A CA 1.589 53.645 52.037 0.032 0.000 0.652 59 A CB -1.211 17.799 19.000 0.017 0.000 0.808 59 A HN 0.226 nan 8.150 nan 0.000 0.449 60 A N -1.547 121.295 122.820 0.037 0.000 1.930 60 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 60 A C 2.068 179.674 177.584 0.037 0.000 1.176 60 A CA 1.382 53.435 52.037 0.027 0.000 0.632 60 A CB -0.655 18.357 19.000 0.019 0.000 0.819 60 A HN 0.667 nan 8.150 nan 0.000 0.445 61 Y N 0.402 120.669 120.300 -0.055 0.000 2.109 61 Y HA -0.085 4.465 4.550 -0.000 0.000 0.285 61 Y C 1.927 177.802 175.900 -0.042 0.000 1.131 61 Y CA 1.938 60.000 58.100 -0.062 0.000 1.121 61 Y CB -0.314 38.100 38.460 -0.076 0.000 0.987 61 Y HN 0.179 nan 8.280 nan 0.000 0.495 62 L N -0.020 121.218 121.223 0.024 0.000 2.109 62 L HA -0.142 4.197 4.340 -0.000 0.000 0.207 62 L C 0.487 177.303 176.870 -0.090 0.000 1.086 62 L CA 1.405 56.210 54.840 -0.058 0.000 0.760 62 L CB -0.359 41.739 42.059 0.065 0.000 0.910 62 L HN 0.187 nan 8.230 nan 0.000 0.437 63 N N 0.026 118.698 118.700 -0.048 0.000 2.904 63 N HA 0.210 4.950 4.740 -0.000 0.000 0.257 63 N C -2.687 172.799 175.510 -0.040 0.000 1.363 63 N CA -1.926 51.099 53.050 -0.042 0.000 0.856 63 N CB 0.845 39.323 38.487 -0.016 0.000 1.166 63 N HN -0.147 nan 8.380 nan 0.000 0.499 64 P HA 0.290 nan 4.420 nan 0.000 0.286 64 P C -0.453 176.826 177.300 -0.035 0.000 1.321 64 P CA -0.499 62.570 63.100 -0.051 0.000 0.790 64 P CB 0.304 31.956 31.700 -0.080 0.000 0.897 65 C N 0.126 119.417 119.300 -0.014 0.000 3.323 65 C HA 0.563 5.023 4.460 -0.000 0.000 0.324 65 C C 2.013 177.013 174.990 0.017 0.000 1.428 65 C CA -0.385 58.630 59.018 -0.004 0.000 1.368 65 C CB 1.148 28.890 27.740 0.003 0.000 1.731 65 C HN 0.417 nan 8.230 nan 0.000 0.455 66 S N 0.102 115.821 115.700 0.033 0.000 2.383 66 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 66 S C 1.988 176.706 174.600 0.197 0.000 1.026 66 S CA 1.987 60.240 58.200 0.089 0.000 0.981 66 S CB -0.631 62.621 63.200 0.086 0.000 0.818 66 S HN 1.338 nan 8.310 nan 0.000 0.472 67 A N 0.639 123.541 122.820 0.137 0.000 2.015 67 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 67 A C 2.065 179.736 177.584 0.145 0.000 1.163 67 A CA 1.639 53.764 52.037 0.146 0.000 0.646 67 A CB -0.560 18.481 19.000 0.069 0.000 0.806 67 A HN 0.587 nan 8.150 nan 0.000 0.448 68 M N -0.099 119.557 119.600 0.094 0.000 2.200 68 M HA -0.055 4.424 4.480 -0.000 0.000 0.265 68 M C 1.182 177.522 176.300 0.066 0.000 1.066 68 M CA 1.513 56.853 55.300 0.067 0.000 1.127 68 M CB -0.356 32.264 32.600 0.032 0.000 1.379 68 M HN 0.344 nan 8.290 nan 0.000 0.420 69 D N -0.980 119.447 120.400 0.045 0.000 2.123 69 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 69 D C 1.849 178.105 176.300 -0.073 0.000 0.992 69 D CA 1.658 55.628 54.000 -0.050 0.000 0.833 69 D CB -0.345 40.357 40.800 -0.164 0.000 0.954 69 D HN 0.446 nan 8.370 nan 0.000 0.455 70 Y N 1.330 121.663 120.300 0.056 0.000 2.220 70 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 70 Y C 2.813 178.780 175.900 0.111 0.000 1.129 70 Y CA 1.234 59.380 58.100 0.076 0.000 1.161 70 Y CB -0.425 38.074 38.460 0.064 0.000 0.997 70 Y HN -0.031 nan 8.280 nan 0.000 0.522 71 S N -0.306 115.534 115.700 0.233 0.000 2.419 71 S HA -0.165 4.304 4.470 -0.000 0.000 0.233 71 S C 1.910 176.576 174.600 0.110 0.000 1.016 71 S CA 1.107 59.397 58.200 0.151 0.000 0.974 71 S CB -0.711 62.550 63.200 0.102 0.000 0.786 71 S HN 0.323 nan 8.310 nan 0.000 0.492 72 L N 2.061 123.340 121.223 0.092 0.000 2.044 72 L HA 0.298 4.637 4.340 -0.000 0.000 0.205 72 L C 2.765 179.685 176.870 0.085 0.000 1.075 72 L CA 1.615 56.491 54.840 0.061 0.000 0.747 72 L CB -1.342 40.738 42.059 0.035 0.000 0.903 72 L HN 0.336 nan 8.230 nan 0.000 0.435 73 A N -0.671 122.218 122.820 0.115 0.000 1.940 73 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 73 A C 2.408 180.181 177.584 0.316 0.000 1.176 73 A CA 1.792 53.933 52.037 0.173 0.000 0.631 73 A CB -1.027 18.040 19.000 0.111 0.000 0.814 73 A HN 0.534 nan 8.150 nan 0.000 0.446 74 A N -0.232 122.787 122.820 0.331 0.000 1.873 74 A HA 0.219 4.538 4.320 -0.000 0.000 0.215 74 A C 2.495 180.067 177.584 -0.020 0.000 1.186 74 A CA 1.929 54.055 52.037 0.148 0.000 0.616 74 A CB -0.964 18.108 19.000 0.120 0.000 0.823 74 A HN 1.025 nan 8.150 nan 0.000 0.442 75 A N -0.885 121.948 122.820 0.020 0.000 1.930 75 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 75 A C 2.046 179.641 177.584 0.018 0.000 1.175 75 A CA 1.477 53.508 52.037 -0.010 0.000 0.627 75 A CB -0.491 18.504 19.000 -0.008 0.000 0.815 75 A HN 0.383 nan 8.150 nan 0.000 0.443 76 L N 0.254 121.505 121.223 0.047 0.000 1.994 76 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 76 L C 3.030 179.945 176.870 0.075 0.000 1.071 76 L CA 2.590 57.472 54.840 0.070 0.000 0.745 76 L CB -0.868 41.233 42.059 0.070 0.000 0.892 76 L HN 0.623 nan 8.230 nan 0.000 0.431 77 T N -3.417 111.171 114.554 0.058 0.000 2.904 77 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 77 T C 1.987 176.644 174.700 -0.071 0.000 1.059 77 T CA 0.887 63.004 62.100 0.029 0.000 1.137 77 T CB -0.536 68.379 68.868 0.080 0.000 0.879 77 T HN 0.217 nan 8.240 nan 0.000 0.467 78 L N 0.219 121.338 121.223 -0.172 0.000 2.023 78 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 78 L C 2.856 179.560 176.870 -0.276 0.000 1.073 78 L CA 2.040 56.660 54.840 -0.367 0.000 0.745 78 L CB -0.455 41.315 42.059 -0.481 0.000 0.900 78 L HN 0.368 nan 8.230 nan 0.000 0.435 79 H N -0.665 118.306 119.070 -0.164 0.000 2.421 79 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 79 H C 1.887 177.237 175.328 0.038 0.000 1.087 79 H CA 1.682 57.718 56.048 -0.020 0.000 1.330 79 H CB -0.163 29.595 29.762 -0.006 0.000 1.388 79 H HN 0.357 nan 8.280 nan 0.000 0.526 80 G N -1.354 107.446 108.800 -0.000 0.000 2.403 80 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 80 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 80 G C 1.590 176.503 174.900 0.021 0.000 1.154 80 G CA 0.877 45.972 45.100 -0.007 0.000 0.784 80 G HN 0.546 nan 8.290 nan 0.000 0.538 81 H N -0.861 118.165 119.070 -0.074 0.000 2.389 81 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 81 H C 1.673 177.067 175.328 0.110 0.000 1.081 81 H CA 1.260 57.287 56.048 -0.036 0.000 1.345 81 H CB -0.113 29.564 29.762 -0.142 0.000 1.393 81 H HN 0.373 nan 8.280 nan 0.000 0.520 82 W N 0.486 121.733 121.300 -0.088 0.000 3.180 82 W HA 0.311 4.971 4.660 -0.000 0.000 0.254 82 W C 1.922 178.337 176.519 -0.173 0.000 1.318 82 W CA 0.675 57.949 57.345 -0.118 0.000 1.608 82 W CB -0.729 28.699 29.460 -0.053 0.000 1.124 82 W HN 0.350 nan 8.180 nan 0.000 0.694 83 G N -0.049 108.742 108.800 -0.015 0.000 2.599 83 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.210 83 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.210 83 G C 1.311 176.189 174.900 -0.036 0.000 1.177 83 G CA 0.343 45.393 45.100 -0.084 0.000 0.835 83 G HN -0.055 nan 8.290 nan 0.000 0.575 84 I N 2.352 122.908 120.570 -0.023 0.000 2.361 84 I HA -0.064 4.106 4.170 -0.000 0.000 0.251 84 I C 2.980 179.079 176.117 -0.030 0.000 1.133 84 I CA 1.305 62.601 61.300 -0.006 0.000 1.413 84 I CB -1.642 36.370 38.000 0.020 0.000 1.073 84 I HN 0.220 nan 8.210 nan 0.000 0.424 85 G N 0.742 109.500 108.800 -0.070 0.000 2.469 85 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 85 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 85 G C 1.566 176.435 174.900 -0.052 0.000 1.136 85 G CA 0.392 45.442 45.100 -0.083 0.000 0.759 85 G HN 0.366 nan 8.290 nan 0.000 0.562 86 Q N -0.022 119.756 119.800 -0.036 0.000 2.187 86 Q HA 0.026 4.366 4.340 -0.000 0.000 0.199 86 Q C 2.970 178.910 176.000 -0.099 0.000 0.957 86 Q CA 0.759 56.533 55.803 -0.049 0.000 0.857 86 Q CB -0.386 28.335 28.738 -0.028 0.000 0.929 86 Q HN 0.448 nan 8.270 nan 0.000 0.453 87 V N 0.430 120.294 119.914 -0.083 0.000 2.358 87 V HA -0.182 3.937 4.120 -0.000 0.000 0.246 87 V C 2.473 178.506 176.094 -0.102 0.000 1.047 87 V CA 1.200 63.431 62.300 -0.115 0.000 1.035 87 V CB -0.627 31.210 31.823 0.023 0.000 0.658 87 V HN 0.068 nan 8.190 nan 0.000 0.452 88 V N 1.168 121.061 119.914 -0.035 0.000 2.295 88 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 88 V C 2.795 178.866 176.094 -0.038 0.000 1.049 88 V CA 2.572 64.868 62.300 -0.007 0.000 1.024 88 V CB -1.253 30.570 31.823 -0.000 0.000 0.648 88 V HN 0.818 nan 8.190 nan 0.000 0.447 89 T N -3.001 111.513 114.554 -0.066 0.000 2.977 89 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 89 T C 1.436 176.076 174.700 -0.100 0.000 1.105 89 T CA 1.474 63.533 62.100 -0.069 0.000 1.116 89 T CB -0.253 68.574 68.868 -0.068 0.000 0.878 89 T HN 0.459 nan 8.240 nan 0.000 0.509 90 D N 0.438 120.725 120.400 -0.188 0.000 2.232 90 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 90 D C 1.844 178.018 176.300 -0.210 0.000 0.982 90 D CA 0.996 54.816 54.000 -0.300 0.000 0.892 90 D CB -0.127 40.310 40.800 -0.605 0.000 1.040 90 D HN 0.525 nan 8.370 nan 0.000 0.463 91 Y N 0.939 121.241 120.300 0.004 0.000 2.301 91 Y HA 0.062 4.612 4.550 -0.000 0.000 0.295 91 Y C 1.237 177.138 175.900 0.002 0.000 1.119 91 Y CA -0.265 57.837 58.100 0.003 0.000 1.162 91 Y CB 0.187 38.650 38.460 0.004 0.000 1.046 91 Y HN -0.300 nan 8.280 nan 0.000 0.538 92 V N 4.438 124.435 119.914 0.138 0.000 2.400 92 V HA -0.016 4.104 4.120 -0.000 0.000 0.263 92 V C -0.035 176.089 176.094 0.050 0.000 1.026 92 V CA -0.109 62.239 62.300 0.081 0.000 1.077 92 V CB -0.682 31.174 31.823 0.056 0.000 1.054 92 V HN 0.183 nan 8.190 nan 0.000 0.477 93 R N 4.221 124.751 120.500 0.050 0.000 2.265 93 R HA 0.754 5.094 4.340 -0.000 0.000 0.314 93 R C 0.514 176.827 176.300 0.023 0.000 1.053 93 R CA 0.170 56.290 56.100 0.032 0.000 0.931 93 R CB 1.009 31.329 30.300 0.034 0.000 1.024 93 R HN 0.959 nan 8.270 nan 0.000 0.457 94 G N 1.064 109.873 108.800 0.015 0.000 2.369 94 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.307 94 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.307 94 G C -0.562 174.342 174.900 0.007 0.000 1.327 94 G CA -0.284 44.822 45.100 0.011 0.000 0.963 94 G HN 0.439 nan 8.290 nan 0.000 0.590 95 D N -1.074 119.330 120.400 0.006 0.000 2.995 95 D HA 0.211 4.851 4.640 -0.000 0.000 0.289 95 D C 2.570 178.873 176.300 0.006 0.000 1.116 95 D CA 1.061 55.063 54.000 0.004 0.000 0.994 95 D CB 0.503 41.305 40.800 0.003 0.000 1.209 95 D HN 0.629 nan 8.370 nan 0.000 0.458 96 A N 1.101 123.925 122.820 0.007 0.000 1.969 96 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 96 A C 2.424 180.014 177.584 0.010 0.000 1.169 96 A CA 0.813 52.855 52.037 0.008 0.000 0.635 96 A CB -0.645 18.359 19.000 0.007 0.000 0.810 96 A HN 0.288 nan 8.150 nan 0.000 0.445 97 L N -1.184 120.046 121.223 0.011 0.000 2.093 97 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 97 L C 2.759 179.639 176.870 0.016 0.000 1.085 97 L CA 1.561 56.410 54.840 0.014 0.000 0.755 97 L CB -0.403 41.665 42.059 0.016 0.000 0.904 97 L HN 0.455 nan 8.230 nan 0.000 0.435 98 Q N 0.627 120.435 119.800 0.013 0.000 2.096 98 Q HA -0.261 4.078 4.340 -0.000 0.000 0.204 98 Q C 2.209 178.217 176.000 0.013 0.000 0.982 98 Q CA 1.817 57.626 55.803 0.011 0.000 0.850 98 Q CB -0.082 28.658 28.738 0.004 0.000 0.901 98 Q HN 0.247 nan 8.270 nan 0.000 0.422 99 K N -1.066 119.342 120.400 0.013 0.000 2.155 99 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 99 K C 1.864 178.478 176.600 0.024 0.000 1.052 99 K CA 0.919 57.217 56.287 0.018 0.000 0.948 99 K CB -0.172 32.337 32.500 0.016 0.000 0.728 99 K HN 0.278 nan 8.250 nan 0.000 0.448 100 A N 1.150 123.982 122.820 0.021 0.000 1.902 100 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 100 A C 2.294 179.894 177.584 0.027 0.000 1.181 100 A CA 1.834 53.885 52.037 0.022 0.000 0.623 100 A CB -0.675 18.335 19.000 0.017 0.000 0.818 100 A HN 0.431 nan 8.150 nan 0.000 0.443 101 A N -0.556 122.281 122.820 0.027 0.000 1.898 101 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 101 A C 2.104 179.714 177.584 0.043 0.000 1.181 101 A CA 1.622 53.679 52.037 0.033 0.000 0.620 101 A CB -0.317 18.702 19.000 0.031 0.000 0.819 101 A HN 0.352 nan 8.150 nan 0.000 0.442 102 K N -0.121 120.304 120.400 0.042 0.000 2.097 102 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 102 K C 2.265 178.917 176.600 0.088 0.000 1.050 102 K CA 1.185 57.506 56.287 0.058 0.000 0.938 102 K CB -0.532 31.992 32.500 0.040 0.000 0.718 102 K HN 0.450 nan 8.250 nan 0.000 0.442 103 A N 1.012 123.872 122.820 0.066 0.000 1.873 103 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 103 A C 2.475 180.100 177.584 0.069 0.000 1.186 103 A CA 1.979 54.056 52.037 0.067 0.000 0.616 103 A CB -1.089 17.939 19.000 0.046 0.000 0.823 103 A HN 0.367 nan 8.150 nan 0.000 0.442 104 G N -0.245 108.586 108.800 0.053 0.000 2.422 104 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.218 104 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.218 104 G C 1.479 176.416 174.900 0.062 0.000 1.146 104 G CA 1.212 46.337 45.100 0.041 0.000 0.769 104 G HN 0.513 nan 8.290 nan 0.000 0.547 105 L N 0.086 121.365 121.223 0.093 0.000 2.083 105 L HA 0.110 4.450 4.340 -0.000 0.000 0.209 105 L C 2.460 179.450 176.870 0.201 0.000 1.083 105 L CA 1.444 56.368 54.840 0.141 0.000 0.752 105 L CB -0.519 41.625 42.059 0.141 0.000 0.899 105 L HN 0.168 nan 8.230 nan 0.000 0.433 106 L N -0.339 121.004 121.223 0.200 0.000 2.141 106 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 106 L C 2.468 179.384 176.870 0.076 0.000 1.094 106 L CA 1.770 56.675 54.840 0.109 0.000 0.763 106 L CB -0.872 41.252 42.059 0.108 0.000 0.908 106 L HN 0.324 nan 8.230 nan 0.000 0.437 107 A N -0.479 122.407 122.820 0.110 0.000 1.858 107 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 107 A C 2.206 179.920 177.584 0.217 0.000 1.190 107 A CA 1.970 54.106 52.037 0.165 0.000 0.617 107 A CB -0.909 18.130 19.000 0.066 0.000 0.827 107 A HN 0.434 nan 8.150 nan 0.000 0.443 108 L N -0.201 121.084 121.223 0.103 0.000 2.083 108 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 108 L C 2.839 179.801 176.870 0.154 0.000 1.083 108 L CA 1.439 56.342 54.840 0.105 0.000 0.752 108 L CB -0.506 41.587 42.059 0.055 0.000 0.899 108 L HN 0.331 nan 8.230 nan 0.000 0.433 109 S N 0.041 115.808 115.700 0.111 0.000 2.368 109 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 109 S C 2.206 176.843 174.600 0.062 0.000 1.030 109 S CA 1.263 59.489 58.200 0.043 0.000 0.999 109 S CB -0.299 62.811 63.200 -0.150 0.000 0.844 109 S HN 0.509 nan 8.310 nan 0.000 0.459 110 A N 0.687 123.557 122.820 0.084 0.000 1.897 110 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 110 A C 1.846 179.509 177.584 0.132 0.000 1.181 110 A CA 1.042 53.142 52.037 0.104 0.000 0.620 110 A CB -0.812 18.229 19.000 0.068 0.000 0.821 110 A HN 0.435 nan 8.150 nan 0.000 0.443 111 F N 0.885 120.861 119.950 0.045 0.000 2.186 111 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 111 F C 2.727 178.553 175.800 0.042 0.000 1.090 111 F CA 1.939 59.958 58.000 0.032 0.000 1.307 111 F CB -0.630 38.380 39.000 0.015 0.000 1.019 111 F HN 0.161 nan 8.300 nan 0.000 0.489 112 T N -0.224 114.471 114.554 0.235 0.000 2.737 112 T HA -0.221 4.128 4.350 -0.000 0.000 0.265 112 T C 1.756 176.548 174.700 0.153 0.000 1.038 112 T CA 1.360 63.556 62.100 0.160 0.000 1.144 112 T CB -0.680 68.270 68.868 0.137 0.000 0.866 112 T HN 0.221 nan 8.240 nan 0.000 0.434 113 F N 2.109 122.073 119.950 0.024 0.000 2.186 113 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 113 F C 2.376 178.190 175.800 0.024 0.000 1.090 113 F CA 0.594 58.601 58.000 0.012 0.000 1.307 113 F CB -0.606 38.382 39.000 -0.020 0.000 1.019 113 F HN 0.128 nan 8.300 nan 0.000 0.489 114 A N 0.275 123.052 122.820 -0.071 0.000 1.898 114 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 114 A C 2.508 180.035 177.584 -0.094 0.000 1.181 114 A CA 1.606 53.543 52.037 -0.166 0.000 0.620 114 A CB -1.759 17.126 19.000 -0.192 0.000 0.819 114 A HN 0.471 nan 8.150 nan 0.000 0.442 115 G N -0.314 108.475 108.800 -0.019 0.000 2.418 115 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 115 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 115 G C 1.531 176.502 174.900 0.120 0.000 1.158 115 G CA 1.004 46.150 45.100 0.077 0.000 0.771 115 G HN 0.424 nan 8.290 nan 0.000 0.545 116 L N -0.130 121.101 121.223 0.013 0.000 2.217 116 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 116 L C 2.886 179.726 176.870 -0.050 0.000 1.107 116 L CA 0.298 55.138 54.840 -0.001 0.000 0.783 116 L CB -0.274 41.769 42.059 -0.027 0.000 0.919 116 L HN 0.251 nan 8.230 nan 0.000 0.442 117 C N -1.389 117.807 119.300 -0.172 0.000 2.466 117 C HA -0.184 4.275 4.460 -0.000 0.000 0.278 117 C C 2.720 177.765 174.990 0.091 0.000 1.288 117 C CA 0.273 59.219 59.018 -0.120 0.000 1.722 117 C CB -0.591 26.988 27.740 -0.267 0.000 2.017 117 C HN 0.550 nan 8.230 nan 0.000 0.488 118 Y N 0.281 120.594 120.300 0.020 0.000 2.224 118 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 118 Y C 2.120 178.127 175.900 0.178 0.000 1.146 118 Y CA 1.717 59.889 58.100 0.120 0.000 1.182 118 Y CB -0.621 37.884 38.460 0.075 0.000 0.983 118 Y HN 0.361 nan 8.280 nan 0.000 0.524 119 F N 0.893 120.851 119.950 0.014 0.000 2.234 119 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 119 F C 1.853 177.568 175.800 -0.143 0.000 1.087 119 F CA 1.612 59.571 58.000 -0.068 0.000 1.340 119 F CB -0.368 38.624 39.000 -0.012 0.000 1.031 119 F HN 0.033 nan 8.300 nan 0.000 0.500 120 N N -1.259 117.364 118.700 -0.129 0.000 2.409 120 N HA -0.139 4.600 4.740 -0.000 0.000 0.179 120 N C 1.370 176.774 175.510 -0.178 0.000 1.032 120 N CA 0.881 53.732 53.050 -0.331 0.000 0.898 120 N CB -0.369 37.613 38.487 -0.842 0.000 0.971 120 N HN 0.412 nan 8.380 nan 0.000 0.441 121 Y N 0.139 120.329 120.300 -0.183 0.000 2.314 121 Y HA 0.132 4.682 4.550 -0.000 0.000 0.294 121 Y C 1.713 177.382 175.900 -0.386 0.000 1.139 121 Y CA 1.077 59.079 58.100 -0.163 0.000 1.162 121 Y CB 0.126 38.553 38.460 -0.055 0.000 1.121 121 Y HN 0.123 nan 8.280 nan 0.000 0.529 122 H N -0.357 118.542 119.070 -0.285 0.000 2.520 122 H HA 0.215 4.771 4.556 -0.000 0.000 0.284 122 H C -0.469 174.603 175.328 -0.426 0.000 1.037 122 H CA 0.339 56.150 56.048 -0.394 0.000 1.168 122 H CB 0.519 29.939 29.762 -0.570 0.000 1.497 122 H HN 0.334 nan 8.280 nan 0.000 0.547 123 D N -1.380 118.767 120.400 -0.421 0.000 3.076 123 D HA 0.100 4.740 4.640 -0.000 0.000 0.301 123 D C 1.546 177.519 176.300 -0.545 0.000 1.260 123 D CA -0.393 53.300 54.000 -0.512 0.000 1.027 123 D CB 1.255 41.589 40.800 -0.776 0.000 1.370 123 D HN -0.158 nan 8.370 nan 0.000 0.602 124 V N -0.362 119.186 119.914 -0.609 0.000 2.379 124 V HA 0.351 4.471 4.120 -0.000 0.000 0.245 124 V C 1.258 177.146 176.094 -0.342 0.000 1.044 124 V CA 1.169 63.247 62.300 -0.371 0.000 1.036 124 V CB -1.214 30.485 31.823 -0.208 0.000 0.664 124 V HN 0.848 nan 8.190 nan 0.000 0.453 125 G N 0.100 108.608 108.800 -0.487 0.000 2.742 125 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 125 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 125 G C 0.012 175.003 174.900 0.151 0.000 1.220 125 G CA -0.294 44.700 45.100 -0.178 0.000 0.783 125 G HN 0.633 nan 8.290 nan 0.000 0.646 126 I N -1.330 119.384 120.570 0.240 0.000 2.614 126 I HA -0.040 4.130 4.170 -0.000 0.000 0.258 126 I C 2.463 178.643 176.117 0.104 0.000 1.189 126 I CA 1.415 62.849 61.300 0.223 0.000 1.462 126 I CB -0.723 37.335 38.000 0.098 0.000 1.092 126 I HN 0.449 nan 8.210 nan 0.000 0.442 127 C N 1.364 120.696 119.300 0.053 0.000 2.453 127 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 127 C C 2.813 177.824 174.990 0.035 0.000 1.262 127 C CA 1.309 60.340 59.018 0.022 0.000 1.718 127 C CB -0.780 26.957 27.740 -0.005 0.000 2.031 127 C HN 0.519 nan 8.230 nan 0.000 0.480 128 K N 1.105 121.529 120.400 0.039 0.000 2.296 128 K HA 0.138 4.457 4.320 -0.000 0.000 0.200 128 K C 1.894 178.553 176.600 0.098 0.000 1.048 128 K CA 1.130 57.443 56.287 0.043 0.000 0.966 128 K CB -0.320 32.181 32.500 0.002 0.000 0.754 128 K HN 0.374 nan 8.250 nan 0.000 0.466 129 A N -0.015 122.904 122.820 0.164 0.000 1.902 129 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 129 A C 2.156 179.839 177.584 0.165 0.000 1.181 129 A CA 1.821 53.992 52.037 0.223 0.000 0.623 129 A CB -0.652 18.543 19.000 0.325 0.000 0.818 129 A HN 0.099 nan 8.150 nan 0.000 0.443 130 V N -0.272 119.723 119.914 0.134 0.000 2.379 130 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 130 V C 3.035 179.249 176.094 0.201 0.000 1.044 130 V CA 1.710 64.102 62.300 0.153 0.000 1.036 130 V CB -1.278 30.558 31.823 0.023 0.000 0.664 130 V HN 0.606 nan 8.190 nan 0.000 0.453 131 A N -0.112 122.784 122.820 0.127 0.000 1.865 131 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 131 A C 2.222 179.901 177.584 0.159 0.000 1.191 131 A CA 2.360 54.474 52.037 0.129 0.000 0.623 131 A CB -0.534 18.503 19.000 0.063 0.000 0.826 131 A HN 0.492 nan 8.150 nan 0.000 0.444 132 M N -1.335 118.341 119.600 0.127 0.000 2.460 132 M HA -0.015 4.464 4.480 -0.000 0.000 0.263 132 M C 1.950 178.324 176.300 0.123 0.000 1.071 132 M CA 0.795 56.159 55.300 0.107 0.000 1.096 132 M CB -0.161 32.489 32.600 0.082 0.000 1.408 132 M HN 0.432 nan 8.290 nan 0.000 0.463 133 L N -1.118 120.211 121.223 0.175 0.000 2.270 133 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 133 L C 1.812 178.786 176.870 0.173 0.000 1.104 133 L CA 1.406 56.347 54.840 0.168 0.000 0.804 133 L CB -0.223 41.967 42.059 0.218 0.000 0.937 133 L HN 0.392 nan 8.230 nan 0.000 0.450 134 W N 0.529 121.847 121.300 0.030 0.000 2.678 134 W HA -0.044 4.616 4.660 -0.000 0.000 0.282 134 W C 2.271 178.806 176.519 0.027 0.000 1.137 134 W CA 1.104 58.466 57.345 0.030 0.000 1.515 134 W CB 0.134 29.618 29.460 0.040 0.000 1.101 134 W HN 0.184 nan 8.180 nan 0.000 0.564 135 K N 0.216 120.769 120.400 0.254 0.000 2.288 135 K HA -0.057 4.262 4.320 -0.000 0.000 0.201 135 K C 1.055 177.699 176.600 0.073 0.000 1.048 135 K CA 0.699 57.074 56.287 0.146 0.000 0.956 135 K CB -0.254 32.321 32.500 0.126 0.000 0.746 135 K HN 0.128 nan 8.250 nan 0.000 0.461 136 L N 0.000 121.260 121.223 0.061 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.856 54.840 0.027 0.000 0.813 136 L CB 0.000 42.080 42.059 0.034 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502