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 3aef_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 58.196 58.200 -0.007 0.000 1.107 35 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 36 S N 1.193 116.890 115.700 -0.006 0.000 2.593 36 S HA 0.115 4.585 4.470 -0.000 0.000 0.300 36 S C 0.118 174.714 174.600 -0.007 0.000 1.267 36 S CA 0.473 58.670 58.200 -0.004 0.000 1.065 36 S CB -0.266 62.932 63.200 -0.004 0.000 0.807 36 S HN 0.489 nan 8.310 nan 0.000 0.499 37 K N 3.527 123.925 120.400 -0.003 0.000 3.045 37 K HA 0.556 4.876 4.320 -0.000 0.000 0.214 37 K C 0.809 177.410 176.600 0.003 0.000 1.213 37 K CA -0.375 55.909 56.287 -0.005 0.000 1.111 37 K CB 0.484 32.980 32.500 -0.006 0.000 1.454 37 K HN 0.415 nan 8.250 nan 0.000 0.498 38 A N 1.303 124.123 122.820 -0.000 0.000 1.872 38 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 38 A C 2.384 179.978 177.584 0.017 0.000 1.187 38 A CA 1.347 53.387 52.037 0.006 0.000 0.614 38 A CB -0.548 18.447 19.000 -0.008 0.000 0.826 38 A HN 0.608 nan 8.150 nan 0.000 0.442 39 A N 0.549 123.371 122.820 0.004 0.000 1.902 39 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 39 A C 2.506 180.131 177.584 0.067 0.000 1.181 39 A CA 2.455 54.505 52.037 0.022 0.000 0.623 39 A CB -0.991 18.002 19.000 -0.012 0.000 0.818 39 A HN 0.971 nan 8.150 nan 0.000 0.443 40 S N -0.163 115.554 115.700 0.028 0.000 2.402 40 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 40 S C 1.875 176.547 174.600 0.120 0.000 1.021 40 S CA 1.343 59.570 58.200 0.044 0.000 0.974 40 S CB -0.655 62.533 63.200 -0.021 0.000 0.800 40 S HN 0.427 nan 8.310 nan 0.000 0.484 41 L N 1.005 122.272 121.223 0.074 0.000 2.027 41 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 41 L C 3.030 179.909 176.870 0.015 0.000 1.074 41 L CA 1.901 56.775 54.840 0.057 0.000 0.745 41 L CB -0.779 41.304 42.059 0.041 0.000 0.898 41 L HN 0.500 nan 8.230 nan 0.000 0.433 42 H N -1.044 117.961 119.070 -0.109 0.000 2.319 42 H HA -0.304 4.252 4.556 -0.000 0.000 0.299 42 H C 2.150 177.312 175.328 -0.277 0.000 1.092 42 H CA 2.516 58.380 56.048 -0.306 0.000 1.302 42 H CB -0.226 29.350 29.762 -0.309 0.000 1.373 42 H HN 0.472 nan 8.280 nan 0.000 0.497 43 W N 1.934 123.067 121.300 -0.279 0.000 2.335 43 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 43 W C 2.509 178.897 176.519 -0.219 0.000 1.213 43 W CA 2.912 60.107 57.345 -0.250 0.000 1.274 43 W CB -0.445 28.946 29.460 -0.115 0.000 1.148 43 W HN 0.139 nan 8.180 nan 0.000 0.498 44 T N -0.458 114.164 114.554 0.114 0.000 2.737 44 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 44 T C 1.955 176.564 174.700 -0.151 0.000 1.038 44 T CA 1.652 63.753 62.100 0.000 0.000 1.144 44 T CB -1.403 67.546 68.868 0.135 0.000 0.866 44 T HN 0.351 nan 8.240 nan 0.000 0.434 45 G N 1.719 110.426 108.800 -0.155 0.000 2.599 45 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 45 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 45 G C 1.395 176.262 174.900 -0.054 0.000 1.193 45 G CA 1.312 46.348 45.100 -0.106 0.000 0.778 45 G HN 0.567 nan 8.290 nan 0.000 0.589 46 E N 0.042 120.030 120.200 -0.354 0.000 2.086 46 E HA -0.228 4.121 4.350 -0.000 0.000 0.205 46 E C 2.816 179.355 176.600 -0.102 0.000 1.027 46 E CA 1.353 57.654 56.400 -0.164 0.000 0.830 46 E CB -0.117 29.314 29.700 -0.449 0.000 0.751 46 E HN 0.294 nan 8.360 nan 0.000 0.456 47 R N 0.452 120.768 120.500 -0.307 0.000 2.092 47 R HA -0.081 4.258 4.340 -0.000 0.000 0.231 47 R C 2.458 178.695 176.300 -0.105 0.000 1.119 47 R CA 0.760 56.704 56.100 -0.260 0.000 0.970 47 R CB -1.085 28.960 30.300 -0.425 0.000 0.864 47 R HN 0.143 nan 8.270 nan 0.000 0.440 48 V N 1.940 121.816 119.914 -0.062 0.000 2.233 48 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 48 V C 2.753 178.863 176.094 0.027 0.000 1.050 48 V CA 2.225 64.523 62.300 -0.002 0.000 1.010 48 V CB -0.838 31.000 31.823 0.026 0.000 0.637 48 V HN 0.257 nan 8.190 nan 0.000 0.444 49 V N -2.012 117.955 119.914 0.089 0.000 2.407 49 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 49 V C 2.291 178.405 176.094 0.033 0.000 1.055 49 V CA 2.343 64.690 62.300 0.078 0.000 1.049 49 V CB -1.049 30.840 31.823 0.109 0.000 0.662 49 V HN 0.472 nan 8.190 nan 0.000 0.455 50 S N 1.314 117.050 115.700 0.061 0.000 2.359 50 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 50 S C 2.077 176.626 174.600 -0.084 0.000 1.039 50 S CA 2.262 60.439 58.200 -0.038 0.000 1.042 50 S CB -0.686 62.520 63.200 0.009 0.000 0.915 50 S HN 1.004 nan 8.310 nan 0.000 0.439 51 V N -0.127 119.756 119.914 -0.052 0.000 2.515 51 V HA -0.027 4.093 4.120 -0.000 0.000 0.250 51 V C 2.043 178.111 176.094 -0.044 0.000 1.058 51 V CA 1.269 63.541 62.300 -0.047 0.000 1.064 51 V CB -0.773 31.029 31.823 -0.034 0.000 0.675 51 V HN 0.302 nan 8.190 nan 0.000 0.461 52 L N -0.433 120.768 121.223 -0.036 0.000 2.027 52 L HA 0.020 4.359 4.340 -0.000 0.000 0.206 52 L C 2.342 179.182 176.870 -0.049 0.000 1.074 52 L CA 2.108 56.930 54.840 -0.029 0.000 0.745 52 L CB -0.869 41.182 42.059 -0.014 0.000 0.898 52 L HN 0.403 nan 8.230 nan 0.000 0.433 53 L N -1.101 120.071 121.223 -0.085 0.000 2.042 53 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 53 L C 2.284 179.091 176.870 -0.105 0.000 1.076 53 L CA 1.669 56.438 54.840 -0.119 0.000 0.749 53 L CB -0.727 41.187 42.059 -0.241 0.000 0.893 53 L HN 0.329 nan 8.230 nan 0.000 0.432 54 L N -0.832 120.329 121.223 -0.103 0.000 2.201 54 L HA 0.051 4.391 4.340 -0.000 0.000 0.212 54 L C 2.204 179.043 176.870 -0.051 0.000 1.105 54 L CA 1.756 56.550 54.840 -0.078 0.000 0.775 54 L CB -1.003 41.013 42.059 -0.072 0.000 0.913 54 L HN 0.260 nan 8.230 nan 0.000 0.440 55 G N -0.655 108.121 108.800 -0.040 0.000 2.403 55 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 55 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 55 G C 1.557 176.447 174.900 -0.017 0.000 1.154 55 G CA 0.805 45.891 45.100 -0.023 0.000 0.784 55 G HN 0.395 nan 8.290 nan 0.000 0.538 56 L N 0.127 121.337 121.223 -0.022 0.000 2.056 56 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 56 L C 2.894 179.758 176.870 -0.010 0.000 1.078 56 L CA 0.505 55.338 54.840 -0.012 0.000 0.749 56 L CB -0.333 41.717 42.059 -0.015 0.000 0.901 56 L HN 0.160 nan 8.230 nan 0.000 0.433 57 L N -0.068 121.139 121.223 -0.027 0.000 2.012 57 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 57 L C 0.012 176.879 176.870 -0.005 0.000 1.073 57 L CA 1.618 56.440 54.840 -0.030 0.000 0.748 57 L CB -2.155 39.869 42.059 -0.058 0.000 0.891 57 L HN 0.317 nan 8.230 nan 0.000 0.431 58 P HA -0.088 nan 4.420 nan 0.000 0.218 58 P C 1.462 178.814 177.300 0.087 0.000 1.152 58 P CA 1.611 64.731 63.100 0.033 0.000 0.826 58 P CB 0.068 31.771 31.700 0.006 0.000 0.790 59 A N 0.863 123.710 122.820 0.045 0.000 1.902 59 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 59 A C 2.501 180.105 177.584 0.032 0.000 1.181 59 A CA 2.134 54.193 52.037 0.037 0.000 0.623 59 A CB -1.559 17.452 19.000 0.018 0.000 0.818 59 A HN 0.214 nan 8.150 nan 0.000 0.443 60 A N -1.303 121.536 122.820 0.032 0.000 1.940 60 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 60 A C 2.120 179.721 177.584 0.029 0.000 1.176 60 A CA 1.777 53.826 52.037 0.020 0.000 0.631 60 A CB -0.804 18.203 19.000 0.013 0.000 0.814 60 A HN 0.810 nan 8.150 nan 0.000 0.446 61 Y N 0.460 120.728 120.300 -0.053 0.000 2.114 61 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 61 Y C 1.910 177.786 175.900 -0.040 0.000 1.143 61 Y CA 2.030 60.094 58.100 -0.059 0.000 1.135 61 Y CB -0.422 37.995 38.460 -0.071 0.000 0.980 61 Y HN 0.200 nan 8.280 nan 0.000 0.499 62 L N 0.068 121.231 121.223 -0.101 0.000 2.027 62 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 62 L C 0.663 177.435 176.870 -0.164 0.000 1.074 62 L CA 1.647 56.380 54.840 -0.180 0.000 0.745 62 L CB -0.493 41.574 42.059 0.013 0.000 0.898 62 L HN 0.221 nan 8.230 nan 0.000 0.433 63 N N 0.272 118.918 118.700 -0.089 0.000 2.851 63 N HA 0.204 4.943 4.740 -0.000 0.000 0.248 63 N C -2.691 172.785 175.510 -0.057 0.000 1.221 63 N CA -2.055 50.954 53.050 -0.068 0.000 0.847 63 N CB 0.829 39.295 38.487 -0.034 0.000 1.150 63 N HN -0.142 nan 8.380 nan 0.000 0.507 64 P HA 0.257 nan 4.420 nan 0.000 0.280 64 P C -0.225 177.050 177.300 -0.042 0.000 1.386 64 P CA -0.454 62.612 63.100 -0.057 0.000 0.899 64 P CB 0.111 31.765 31.700 -0.077 0.000 1.098 65 C N 0.317 119.603 119.300 -0.023 0.000 3.277 65 C HA 0.582 5.042 4.460 -0.000 0.000 0.367 65 C C 2.074 177.065 174.990 0.001 0.000 1.949 65 C CA -0.358 58.652 59.018 -0.013 0.000 1.428 65 C CB 0.960 28.698 27.740 -0.004 0.000 2.409 65 C HN 0.373 nan 8.230 nan 0.000 0.460 66 S N -0.102 115.613 115.700 0.026 0.000 2.362 66 S HA 0.035 4.505 4.470 -0.000 0.000 0.221 66 S C 2.078 176.784 174.600 0.176 0.000 1.032 66 S CA 1.563 59.807 58.200 0.073 0.000 0.973 66 S CB -0.794 62.480 63.200 0.123 0.000 0.849 66 S HN 1.150 nan 8.310 nan 0.000 0.465 67 A N 0.763 123.680 122.820 0.162 0.000 2.024 67 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 67 A C 2.024 179.695 177.584 0.145 0.000 1.164 67 A CA 1.740 53.883 52.037 0.177 0.000 0.643 67 A CB -0.549 18.505 19.000 0.091 0.000 0.806 67 A HN 0.531 nan 8.150 nan 0.000 0.451 68 M N -0.307 119.342 119.600 0.082 0.000 2.349 68 M HA -0.008 4.472 4.480 -0.000 0.000 0.266 68 M C 1.002 177.321 176.300 0.032 0.000 1.076 68 M CA 1.081 56.410 55.300 0.048 0.000 1.126 68 M CB -0.444 32.167 32.600 0.019 0.000 1.392 68 M HN 0.344 nan 8.290 nan 0.000 0.440 69 D N -1.320 119.078 120.400 -0.003 0.000 2.123 69 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 69 D C 1.865 178.082 176.300 -0.137 0.000 0.976 69 D CA 1.468 55.401 54.000 -0.111 0.000 0.831 69 D CB -0.304 40.348 40.800 -0.247 0.000 0.974 69 D HN 0.393 nan 8.370 nan 0.000 0.469 70 Y N 1.481 121.821 120.300 0.068 0.000 2.184 70 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 70 Y C 2.821 178.796 175.900 0.125 0.000 1.129 70 Y CA 0.946 59.106 58.100 0.100 0.000 1.144 70 Y CB -0.376 38.137 38.460 0.088 0.000 0.995 70 Y HN -0.135 nan 8.280 nan 0.000 0.513 71 S N 0.338 116.175 115.700 0.227 0.000 2.365 71 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 71 S C 1.966 176.626 174.600 0.099 0.000 1.039 71 S CA 1.509 59.791 58.200 0.136 0.000 1.033 71 S CB -0.715 62.538 63.200 0.087 0.000 0.887 71 S HN 0.246 nan 8.310 nan 0.000 0.447 72 L N 1.499 122.767 121.223 0.076 0.000 2.083 72 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 72 L C 2.458 179.374 176.870 0.077 0.000 1.083 72 L CA 1.705 56.572 54.840 0.046 0.000 0.752 72 L CB -1.103 40.967 42.059 0.018 0.000 0.899 72 L HN 0.294 nan 8.230 nan 0.000 0.433 73 A N -1.018 121.880 122.820 0.130 0.000 1.873 73 A HA -0.097 4.222 4.320 -0.000 0.000 0.215 73 A C 2.441 180.221 177.584 0.328 0.000 1.186 73 A CA 1.741 53.912 52.037 0.224 0.000 0.616 73 A CB -1.077 18.057 19.000 0.223 0.000 0.823 73 A HN 0.471 nan 8.150 nan 0.000 0.442 74 A N 0.053 123.063 122.820 0.317 0.000 1.841 74 A HA 0.083 4.402 4.320 -0.000 0.000 0.216 74 A C 2.580 180.113 177.584 -0.085 0.000 1.199 74 A CA 2.674 54.717 52.037 0.011 0.000 0.621 74 A CB -1.343 17.663 19.000 0.010 0.000 0.835 74 A HN 1.170 nan 8.150 nan 0.000 0.445 75 A N -1.110 121.694 122.820 -0.026 0.000 1.908 75 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 75 A C 2.159 179.732 177.584 -0.018 0.000 1.181 75 A CA 1.861 53.870 52.037 -0.046 0.000 0.627 75 A CB -0.677 18.306 19.000 -0.027 0.000 0.818 75 A HN 0.517 nan 8.150 nan 0.000 0.445 76 L N 0.166 121.398 121.223 0.015 0.000 2.017 76 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 76 L C 2.980 179.883 176.870 0.056 0.000 1.073 76 L CA 2.786 57.649 54.840 0.039 0.000 0.745 76 L CB -0.793 41.291 42.059 0.041 0.000 0.894 76 L HN 0.638 nan 8.230 nan 0.000 0.432 77 T N -3.583 110.995 114.554 0.039 0.000 2.942 77 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 77 T C 2.034 176.687 174.700 -0.078 0.000 1.062 77 T CA 0.929 63.044 62.100 0.025 0.000 1.139 77 T CB -0.474 68.451 68.868 0.095 0.000 0.883 77 T HN 0.258 nan 8.240 nan 0.000 0.468 78 L N 0.184 121.283 121.223 -0.208 0.000 2.027 78 L HA -0.053 4.286 4.340 -0.000 0.000 0.206 78 L C 2.768 179.403 176.870 -0.392 0.000 1.074 78 L CA 2.374 56.949 54.840 -0.441 0.000 0.745 78 L CB -0.635 41.078 42.059 -0.577 0.000 0.898 78 L HN 0.452 nan 8.230 nan 0.000 0.433 79 H N -0.612 118.317 119.070 -0.235 0.000 2.319 79 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 79 H C 1.990 177.317 175.328 -0.001 0.000 1.092 79 H CA 2.078 58.083 56.048 -0.071 0.000 1.302 79 H CB -0.392 29.350 29.762 -0.034 0.000 1.373 79 H HN 0.343 nan 8.280 nan 0.000 0.497 80 G N -1.081 107.749 108.800 0.049 0.000 2.446 80 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.217 80 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.217 80 G C 1.644 176.553 174.900 0.014 0.000 1.168 80 G CA 1.306 46.424 45.100 0.030 0.000 0.771 80 G HN 0.609 nan 8.290 nan 0.000 0.551 81 H N -0.901 118.117 119.070 -0.087 0.000 2.352 81 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 81 H C 2.198 177.573 175.328 0.077 0.000 1.097 81 H CA 1.981 57.997 56.048 -0.054 0.000 1.311 81 H CB -0.181 29.488 29.762 -0.154 0.000 1.377 81 H HN 0.405 nan 8.280 nan 0.000 0.504 82 W N 0.552 121.804 121.300 -0.079 0.000 2.436 82 W HA 0.147 4.807 4.660 -0.000 0.000 0.284 82 W C 2.617 179.037 176.519 -0.165 0.000 1.225 82 W CA 1.104 58.387 57.345 -0.104 0.000 1.271 82 W CB -1.109 28.317 29.460 -0.056 0.000 1.114 82 W HN 0.388 nan 8.180 nan 0.000 0.559 83 G N 0.752 109.543 108.800 -0.015 0.000 2.453 83 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 83 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 83 G C 1.394 176.264 174.900 -0.049 0.000 1.201 83 G CA 1.199 46.245 45.100 -0.090 0.000 0.784 83 G HN -0.024 nan 8.290 nan 0.000 0.545 84 I N 2.251 122.794 120.570 -0.045 0.000 2.335 84 I HA -0.121 4.048 4.170 -0.000 0.000 0.251 84 I C 3.026 179.107 176.117 -0.060 0.000 1.129 84 I CA 1.193 62.471 61.300 -0.036 0.000 1.402 84 I CB -1.692 36.297 38.000 -0.018 0.000 1.069 84 I HN 0.233 nan 8.210 nan 0.000 0.424 85 G N 1.073 109.816 108.800 -0.094 0.000 2.599 85 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 85 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 85 G C 1.465 176.331 174.900 -0.056 0.000 1.193 85 G CA 0.649 45.698 45.100 -0.084 0.000 0.778 85 G HN 0.368 nan 8.290 nan 0.000 0.589 86 Q N 0.098 119.876 119.800 -0.037 0.000 2.112 86 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 86 Q C 2.982 178.902 176.000 -0.133 0.000 0.987 86 Q CA 1.362 57.128 55.803 -0.062 0.000 0.858 86 Q CB -1.008 27.704 28.738 -0.044 0.000 0.905 86 Q HN 0.424 nan 8.270 nan 0.000 0.420 87 V N 0.475 120.314 119.914 -0.125 0.000 2.343 87 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 87 V C 2.517 178.509 176.094 -0.169 0.000 1.051 87 V CA 1.315 63.505 62.300 -0.184 0.000 1.036 87 V CB -0.590 31.214 31.823 -0.032 0.000 0.654 87 V HN 0.100 nan 8.190 nan 0.000 0.451 88 V N 0.255 120.129 119.914 -0.067 0.000 2.261 88 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 88 V C 2.825 178.888 176.094 -0.052 0.000 1.047 88 V CA 2.694 64.980 62.300 -0.023 0.000 1.015 88 V CB -0.886 30.929 31.823 -0.013 0.000 0.642 88 V HN 0.767 nan 8.190 nan 0.000 0.446 89 T N -1.574 112.933 114.554 -0.080 0.000 2.929 89 T HA -0.201 4.149 4.350 -0.000 0.000 0.271 89 T C 1.475 176.113 174.700 -0.103 0.000 1.085 89 T CA 1.841 63.896 62.100 -0.075 0.000 1.125 89 T CB -0.372 68.455 68.868 -0.068 0.000 0.874 89 T HN 0.477 nan 8.240 nan 0.000 0.494 90 D N -0.131 120.144 120.400 -0.210 0.000 2.120 90 D HA 0.061 4.700 4.640 -0.000 0.000 0.202 90 D C 1.561 177.756 176.300 -0.175 0.000 0.972 90 D CA 1.270 55.085 54.000 -0.308 0.000 0.837 90 D CB -0.257 40.144 40.800 -0.666 0.000 0.989 90 D HN 0.649 nan 8.370 nan 0.000 0.469 91 Y N -0.113 120.188 120.300 0.003 0.000 2.509 91 Y HA 0.179 4.728 4.550 -0.000 0.000 0.270 91 Y C 0.760 176.661 175.900 0.002 0.000 1.103 91 Y CA -0.379 57.723 58.100 0.003 0.000 1.278 91 Y CB 0.890 39.352 38.460 0.004 0.000 1.087 91 Y HN -0.304 nan 8.280 nan 0.000 0.542 92 V N 4.097 124.085 119.914 0.124 0.000 2.338 92 V HA 0.167 4.286 4.120 -0.000 0.000 0.255 92 V C -0.091 176.032 176.094 0.048 0.000 1.082 92 V CA -0.571 61.776 62.300 0.077 0.000 0.951 92 V CB -0.235 31.620 31.823 0.054 0.000 1.102 92 V HN 0.156 nan 8.190 nan 0.000 0.489 93 R N 3.717 124.247 120.500 0.049 0.000 2.254 93 R HA 0.726 5.065 4.340 -0.000 0.000 0.318 93 R C 0.448 176.762 176.300 0.023 0.000 1.031 93 R CA 0.014 56.133 56.100 0.033 0.000 0.905 93 R CB 1.466 31.787 30.300 0.036 0.000 1.050 93 R HN 0.941 nan 8.270 nan 0.000 0.456 94 G N 2.032 110.841 108.800 0.016 0.000 2.453 94 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.665 94 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.665 94 G C 0.013 174.919 174.900 0.009 0.000 1.411 94 G CA -0.359 44.748 45.100 0.012 0.000 0.889 94 G HN 0.479 nan 8.290 nan 0.000 0.651 95 D N 0.643 121.047 120.400 0.007 0.000 2.127 95 D HA -0.029 4.611 4.640 -0.000 0.000 0.206 95 D C 2.695 179.000 176.300 0.008 0.000 0.989 95 D CA 2.519 56.523 54.000 0.006 0.000 0.877 95 D CB -0.483 40.320 40.800 0.005 0.000 1.042 95 D HN 1.095 nan 8.370 nan 0.000 0.455 96 A N -0.066 122.759 122.820 0.009 0.000 2.121 96 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 96 A C 2.544 180.136 177.584 0.013 0.000 1.154 96 A CA 0.769 52.813 52.037 0.011 0.000 0.679 96 A CB -0.669 18.337 19.000 0.010 0.000 0.795 96 A HN 0.439 nan 8.150 nan 0.000 0.458 97 L N -1.363 119.869 121.223 0.013 0.000 2.179 97 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 97 L C 2.691 179.572 176.870 0.018 0.000 1.096 97 L CA 1.318 56.168 54.840 0.016 0.000 0.779 97 L CB -0.148 41.921 42.059 0.017 0.000 0.922 97 L HN 0.548 nan 8.230 nan 0.000 0.443 98 Q N -0.214 119.595 119.800 0.016 0.000 2.062 98 Q HA -0.243 4.097 4.340 -0.000 0.000 0.196 98 Q C 2.204 178.213 176.000 0.015 0.000 0.967 98 Q CA 1.217 57.029 55.803 0.014 0.000 0.832 98 Q CB 0.051 28.794 28.738 0.008 0.000 0.899 98 Q HN 0.288 nan 8.270 nan 0.000 0.442 99 K N 0.007 120.416 120.400 0.014 0.000 2.127 99 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 99 K C 1.825 178.441 176.600 0.026 0.000 1.047 99 K CA 1.330 57.628 56.287 0.018 0.000 0.927 99 K CB -0.158 32.351 32.500 0.016 0.000 0.716 99 K HN 0.254 nan 8.250 nan 0.000 0.450 100 A N 0.933 123.768 122.820 0.024 0.000 1.855 100 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 100 A C 2.352 179.956 177.584 0.033 0.000 1.191 100 A CA 1.926 53.979 52.037 0.028 0.000 0.613 100 A CB -0.864 18.149 19.000 0.023 0.000 0.829 100 A HN 0.470 nan 8.150 nan 0.000 0.442 101 A N -0.282 122.556 122.820 0.031 0.000 1.865 101 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 101 A C 2.077 179.687 177.584 0.043 0.000 1.191 101 A CA 2.034 54.092 52.037 0.034 0.000 0.623 101 A CB -0.509 18.509 19.000 0.029 0.000 0.826 101 A HN 0.338 nan 8.150 nan 0.000 0.444 102 K N -0.204 120.218 120.400 0.038 0.000 2.173 102 K HA -0.180 4.139 4.320 -0.000 0.000 0.207 102 K C 2.152 178.805 176.600 0.087 0.000 1.046 102 K CA 1.514 57.833 56.287 0.052 0.000 0.929 102 K CB -0.732 31.791 32.500 0.038 0.000 0.720 102 K HN 0.531 nan 8.250 nan 0.000 0.453 103 A N 0.403 123.266 122.820 0.071 0.000 1.874 103 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 103 A C 2.500 180.136 177.584 0.086 0.000 1.189 103 A CA 1.653 53.737 52.037 0.078 0.000 0.615 103 A CB -0.967 18.067 19.000 0.058 0.000 0.830 103 A HN 0.347 nan 8.150 nan 0.000 0.443 104 G N 0.083 108.924 108.800 0.069 0.000 2.469 104 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 104 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 104 G C 1.502 176.454 174.900 0.085 0.000 1.150 104 G CA 1.392 46.529 45.100 0.062 0.000 0.763 104 G HN 0.511 nan 8.290 nan 0.000 0.561 105 L N -0.059 121.225 121.223 0.101 0.000 2.093 105 L HA 0.143 4.482 4.340 -0.000 0.000 0.208 105 L C 2.484 179.501 176.870 0.245 0.000 1.085 105 L CA 1.356 56.284 54.840 0.146 0.000 0.755 105 L CB -0.526 41.591 42.059 0.097 0.000 0.904 105 L HN 0.177 nan 8.230 nan 0.000 0.435 106 L N 0.081 121.446 121.223 0.238 0.000 2.012 106 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 106 L C 2.563 179.511 176.870 0.130 0.000 1.073 106 L CA 2.164 57.120 54.840 0.193 0.000 0.748 106 L CB -1.199 40.945 42.059 0.141 0.000 0.891 106 L HN 0.307 nan 8.230 nan 0.000 0.431 107 A N -0.603 122.309 122.820 0.152 0.000 1.883 107 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 107 A C 2.355 180.109 177.584 0.283 0.000 1.186 107 A CA 2.023 54.192 52.037 0.220 0.000 0.624 107 A CB -1.080 18.032 19.000 0.186 0.000 0.822 107 A HN 0.514 nan 8.150 nan 0.000 0.444 108 L N -0.245 121.086 121.223 0.179 0.000 2.012 108 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 108 L C 2.615 179.603 176.870 0.196 0.000 1.073 108 L CA 2.354 57.285 54.840 0.152 0.000 0.748 108 L CB -0.578 41.544 42.059 0.104 0.000 0.891 108 L HN 0.423 nan 8.230 nan 0.000 0.431 109 S N -0.007 115.796 115.700 0.172 0.000 2.344 109 S HA -0.155 4.315 4.470 -0.000 0.000 0.217 109 S C 2.108 176.782 174.600 0.124 0.000 1.033 109 S CA 1.216 59.485 58.200 0.115 0.000 1.017 109 S CB -0.478 62.706 63.200 -0.027 0.000 0.941 109 S HN 0.635 nan 8.310 nan 0.000 0.430 110 A N 0.971 123.841 122.820 0.083 0.000 1.915 110 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 110 A C 1.938 179.586 177.584 0.105 0.000 1.198 110 A CA 1.954 54.041 52.037 0.084 0.000 0.647 110 A CB -1.148 17.864 19.000 0.020 0.000 0.825 110 A HN 0.469 nan 8.150 nan 0.000 0.456 111 F N 0.318 120.305 119.950 0.062 0.000 2.134 111 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 111 F C 2.841 178.674 175.800 0.054 0.000 1.097 111 F CA 2.055 60.082 58.000 0.045 0.000 1.264 111 F CB -0.635 38.381 39.000 0.027 0.000 1.001 111 F HN 0.186 nan 8.300 nan 0.000 0.479 112 T N 0.118 114.835 114.554 0.272 0.000 2.684 112 T HA -0.252 4.097 4.350 -0.000 0.000 0.267 112 T C 1.709 176.520 174.700 0.186 0.000 1.036 112 T CA 1.575 63.787 62.100 0.187 0.000 1.148 112 T CB -0.704 68.258 68.868 0.157 0.000 0.863 112 T HN 0.209 nan 8.240 nan 0.000 0.436 113 F N 2.250 122.229 119.950 0.049 0.000 2.113 113 F HA 0.082 4.609 4.527 -0.000 0.000 0.297 113 F C 2.461 178.296 175.800 0.059 0.000 1.103 113 F CA 0.781 58.802 58.000 0.034 0.000 1.248 113 F CB -0.912 38.084 39.000 -0.006 0.000 0.999 113 F HN 0.138 nan 8.300 nan 0.000 0.475 114 A N 0.448 123.206 122.820 -0.102 0.000 1.883 114 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 114 A C 2.546 180.096 177.584 -0.057 0.000 1.186 114 A CA 1.902 53.835 52.037 -0.173 0.000 0.624 114 A CB -1.847 17.070 19.000 -0.138 0.000 0.822 114 A HN 0.517 nan 8.150 nan 0.000 0.444 115 G N -0.223 108.594 108.800 0.029 0.000 2.469 115 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 115 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 115 G C 1.560 176.549 174.900 0.149 0.000 1.150 115 G CA 1.154 46.315 45.100 0.102 0.000 0.763 115 G HN 0.444 nan 8.290 nan 0.000 0.561 116 L N -0.212 121.049 121.223 0.062 0.000 2.056 116 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 116 L C 3.081 179.982 176.870 0.051 0.000 1.078 116 L CA 0.686 55.562 54.840 0.060 0.000 0.749 116 L CB -0.681 41.389 42.059 0.018 0.000 0.901 116 L HN 0.251 nan 8.230 nan 0.000 0.433 117 C N -0.900 118.341 119.300 -0.099 0.000 2.413 117 C HA -0.254 4.206 4.460 -0.000 0.000 0.276 117 C C 2.782 177.862 174.990 0.150 0.000 1.248 117 C CA 0.823 59.822 59.018 -0.032 0.000 1.742 117 C CB -0.751 26.836 27.740 -0.255 0.000 2.017 117 C HN 0.518 nan 8.230 nan 0.000 0.481 118 Y N 0.195 120.531 120.300 0.059 0.000 2.097 118 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 118 Y C 2.262 178.286 175.900 0.207 0.000 1.152 118 Y CA 2.177 60.371 58.100 0.156 0.000 1.136 118 Y CB -0.756 37.780 38.460 0.126 0.000 0.975 118 Y HN 0.343 nan 8.280 nan 0.000 0.498 119 F N 1.312 121.383 119.950 0.201 0.000 2.154 119 F HA -0.310 4.217 4.527 -0.000 0.000 0.301 119 F C 1.930 177.709 175.800 -0.036 0.000 1.087 119 F CA 2.110 60.167 58.000 0.095 0.000 1.274 119 F CB -0.455 38.591 39.000 0.077 0.000 1.009 119 F HN 0.143 nan 8.300 nan 0.000 0.485 120 N N -0.854 117.847 118.700 0.001 0.000 2.135 120 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 120 N C 1.760 177.185 175.510 -0.143 0.000 1.027 120 N CA 1.560 54.483 53.050 -0.212 0.000 0.849 120 N CB -1.047 37.051 38.487 -0.650 0.000 1.002 120 N HN 0.429 nan 8.380 nan 0.000 0.425 121 Y N 0.939 121.153 120.300 -0.144 0.000 2.153 121 Y HA -0.077 4.473 4.550 -0.000 0.000 0.289 121 Y C 1.875 177.519 175.900 -0.426 0.000 1.127 121 Y CA 1.616 59.591 58.100 -0.209 0.000 1.131 121 Y CB -0.056 38.283 38.460 -0.202 0.000 0.995 121 Y HN 0.189 nan 8.280 nan 0.000 0.505 122 H N -0.549 118.366 119.070 -0.259 0.000 2.549 122 H HA 0.216 4.772 4.556 -0.000 0.000 0.279 122 H C -0.416 174.693 175.328 -0.365 0.000 1.018 122 H CA 0.393 56.211 56.048 -0.383 0.000 1.175 122 H CB 0.333 29.676 29.762 -0.699 0.000 1.485 122 H HN 0.337 nan 8.280 nan 0.000 0.543 123 D N -1.581 118.615 120.400 -0.339 0.000 2.752 123 D HA 0.061 4.700 4.640 -0.000 0.000 0.313 123 D C 1.480 177.470 176.300 -0.516 0.000 1.225 123 D CA -0.646 53.079 54.000 -0.459 0.000 0.976 123 D CB 1.819 42.179 40.800 -0.733 0.000 1.443 123 D HN -0.207 nan 8.370 nan 0.000 0.515 124 V N 0.303 119.906 119.914 -0.518 0.000 2.250 124 V HA -0.024 4.096 4.120 -0.000 0.000 0.253 124 V C 1.262 177.186 176.094 -0.285 0.000 1.065 124 V CA 2.511 64.615 62.300 -0.327 0.000 1.039 124 V CB -1.054 30.656 31.823 -0.189 0.000 0.647 124 V HN 0.925 nan 8.190 nan 0.000 0.446 125 G N -2.460 106.108 108.800 -0.386 0.000 2.697 125 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 125 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 125 G C 0.010 175.039 174.900 0.216 0.000 1.179 125 G CA -0.271 44.791 45.100 -0.064 0.000 0.765 125 G HN 0.174 nan 8.290 nan 0.000 0.649 126 I N 0.295 120.996 120.570 0.219 0.000 2.091 126 I HA -0.322 3.847 4.170 -0.000 0.000 0.239 126 I C 3.166 179.338 176.117 0.092 0.000 1.061 126 I CA 2.398 63.791 61.300 0.155 0.000 1.317 126 I CB -0.700 37.323 38.000 0.039 0.000 1.031 126 I HN 0.711 nan 8.210 nan 0.000 0.401 127 C N 0.625 119.948 119.300 0.037 0.000 2.388 127 C HA -0.228 4.232 4.460 -0.000 0.000 0.277 127 C C 2.893 177.903 174.990 0.032 0.000 1.210 127 C CA 1.427 60.454 59.018 0.015 0.000 1.743 127 C CB -0.942 26.792 27.740 -0.010 0.000 2.047 127 C HN 0.446 nan 8.230 nan 0.000 0.458 128 K N 1.425 121.845 120.400 0.034 0.000 2.148 128 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 128 K C 1.922 178.573 176.600 0.086 0.000 1.050 128 K CA 1.667 57.977 56.287 0.037 0.000 0.942 128 K CB -0.490 32.011 32.500 0.001 0.000 0.724 128 K HN 0.407 nan 8.250 nan 0.000 0.446 129 A N 0.079 122.989 122.820 0.150 0.000 1.873 129 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 129 A C 2.282 179.962 177.584 0.159 0.000 1.186 129 A CA 1.781 53.943 52.037 0.209 0.000 0.616 129 A CB -0.835 18.383 19.000 0.362 0.000 0.823 129 A HN 0.101 nan 8.150 nan 0.000 0.442 130 V N 0.077 120.061 119.914 0.117 0.000 2.332 130 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 130 V C 3.041 179.227 176.094 0.153 0.000 1.055 130 V CA 2.047 64.407 62.300 0.099 0.000 1.038 130 V CB -1.406 30.407 31.823 -0.016 0.000 0.651 130 V HN 0.641 nan 8.190 nan 0.000 0.450 131 A N -0.214 122.673 122.820 0.112 0.000 1.841 131 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 131 A C 2.256 179.943 177.584 0.172 0.000 1.199 131 A CA 2.535 54.649 52.037 0.129 0.000 0.621 131 A CB -0.598 18.444 19.000 0.070 0.000 0.835 131 A HN 0.474 nan 8.150 nan 0.000 0.445 132 M N -1.381 118.298 119.600 0.132 0.000 2.088 132 M HA -0.226 4.254 4.480 -0.000 0.000 0.256 132 M C 2.247 178.635 176.300 0.145 0.000 1.071 132 M CA 2.003 57.373 55.300 0.118 0.000 1.097 132 M CB -0.676 31.983 32.600 0.098 0.000 1.315 132 M HN 0.425 nan 8.290 nan 0.000 0.406 133 L N -0.449 120.885 121.223 0.186 0.000 2.137 133 L HA -0.240 4.099 4.340 -0.000 0.000 0.213 133 L C 2.070 179.074 176.870 0.224 0.000 1.085 133 L CA 1.939 56.902 54.840 0.205 0.000 0.760 133 L CB -0.448 41.777 42.059 0.277 0.000 0.893 133 L HN 0.426 nan 8.230 nan 0.000 0.434 134 W N 0.459 121.778 121.300 0.032 0.000 2.574 134 W HA -0.002 4.658 4.660 -0.000 0.000 0.282 134 W C 1.169 177.705 176.519 0.028 0.000 1.197 134 W CA 0.451 57.814 57.345 0.030 0.000 1.376 134 W CB 0.127 29.611 29.460 0.040 0.000 1.091 134 W HN 0.159 nan 8.180 nan 0.000 0.569 135 K N 1.575 122.099 120.400 0.206 0.000 2.449 135 K HA 0.244 4.564 4.320 -0.000 0.000 0.237 135 K C -0.583 176.038 176.600 0.035 0.000 1.265 135 K CA 0.239 56.585 56.287 0.098 0.000 1.193 135 K CB -0.346 32.214 32.500 0.100 0.000 1.515 135 K HN 0.122 nan 8.250 nan 0.000 0.259 136 L N 0.000 121.207 121.223 -0.027 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 136 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502