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 1zp0_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 58.198 58.200 -0.004 0.000 1.107 35 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 36 S N 0.833 116.533 115.700 -0.001 0.000 2.560 36 S HA 0.286 4.756 4.470 -0.000 0.000 0.284 36 S C 0.175 174.775 174.600 0.001 0.000 1.327 36 S CA 0.123 58.325 58.200 0.002 0.000 1.055 36 S CB -0.104 63.098 63.200 0.004 0.000 0.868 36 S HN 0.568 nan 8.310 nan 0.000 0.506 37 K N 3.444 123.848 120.400 0.005 0.000 3.129 37 K HA 0.536 4.856 4.320 -0.000 0.000 0.224 37 K C 0.968 177.577 176.600 0.015 0.000 1.249 37 K CA -0.313 55.978 56.287 0.006 0.000 1.177 37 K CB 0.348 32.852 32.500 0.007 0.000 1.393 37 K HN 0.440 nan 8.250 nan 0.000 0.459 38 A N 1.669 124.495 122.820 0.011 0.000 1.851 38 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 38 A C 2.471 180.071 177.584 0.028 0.000 1.195 38 A CA 1.968 54.014 52.037 0.015 0.000 0.622 38 A CB -0.852 18.147 19.000 -0.002 0.000 0.831 38 A HN 0.647 nan 8.150 nan 0.000 0.444 39 A N 0.275 123.104 122.820 0.014 0.000 1.892 39 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 39 A C 2.553 180.187 177.584 0.083 0.000 1.188 39 A CA 2.936 54.992 52.037 0.032 0.000 0.631 39 A CB -1.162 17.837 19.000 -0.002 0.000 0.822 39 A HN 1.079 nan 8.150 nan 0.000 0.447 40 S N -0.061 115.668 115.700 0.049 0.000 2.368 40 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 40 S C 1.903 176.592 174.600 0.148 0.000 1.029 40 S CA 1.424 59.667 58.200 0.070 0.000 0.988 40 S CB -0.768 62.438 63.200 0.009 0.000 0.838 40 S HN 0.433 nan 8.310 nan 0.000 0.462 41 L N 1.121 122.400 121.223 0.093 0.000 2.046 41 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 41 L C 3.057 179.943 176.870 0.026 0.000 1.077 41 L CA 1.889 56.770 54.840 0.070 0.000 0.747 41 L CB -0.819 41.270 42.059 0.049 0.000 0.896 41 L HN 0.536 nan 8.230 nan 0.000 0.432 42 H N -0.993 118.027 119.070 -0.084 0.000 2.387 42 H HA -0.271 4.285 4.556 -0.000 0.000 0.299 42 H C 2.122 177.294 175.328 -0.261 0.000 1.090 42 H CA 2.132 58.016 56.048 -0.273 0.000 1.332 42 H CB -0.131 29.465 29.762 -0.275 0.000 1.386 42 H HN 0.463 nan 8.280 nan 0.000 0.516 43 W N 2.350 123.500 121.300 -0.251 0.000 2.333 43 W HA -0.243 4.417 4.660 -0.000 0.000 0.316 43 W C 2.775 179.158 176.519 -0.227 0.000 1.215 43 W CA 3.328 60.532 57.345 -0.235 0.000 1.278 43 W CB -0.651 28.752 29.460 -0.095 0.000 1.154 43 W HN 0.296 nan 8.180 nan 0.000 0.486 44 T N -2.155 112.406 114.554 0.012 0.000 2.746 44 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 44 T C 2.032 176.593 174.700 -0.231 0.000 1.039 44 T CA 1.570 63.592 62.100 -0.131 0.000 1.142 44 T CB -1.522 67.395 68.868 0.082 0.000 0.866 44 T HN 0.273 nan 8.240 nan 0.000 0.444 45 G N 1.624 110.279 108.800 -0.242 0.000 2.469 45 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 45 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 45 G C 1.504 176.317 174.900 -0.146 0.000 1.150 45 G CA 0.942 45.924 45.100 -0.195 0.000 0.763 45 G HN 0.643 nan 8.290 nan 0.000 0.561 46 E N 0.146 120.071 120.200 -0.458 0.000 2.058 46 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 46 E C 2.852 179.388 176.600 -0.107 0.000 0.997 46 E CA 0.829 57.108 56.400 -0.201 0.000 0.801 46 E CB -0.090 29.344 29.700 -0.444 0.000 0.746 46 E HN 0.192 nan 8.360 nan 0.000 0.450 47 R N 0.656 120.956 120.500 -0.332 0.000 2.083 47 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 47 R C 2.475 178.706 176.300 -0.115 0.000 1.137 47 R CA 0.881 56.810 56.100 -0.284 0.000 0.951 47 R CB -1.332 28.686 30.300 -0.469 0.000 0.851 47 R HN 0.144 nan 8.270 nan 0.000 0.434 48 V N 1.710 121.577 119.914 -0.079 0.000 2.233 48 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 48 V C 2.658 178.768 176.094 0.027 0.000 1.050 48 V CA 2.190 64.483 62.300 -0.012 0.000 1.010 48 V CB -0.888 30.945 31.823 0.017 0.000 0.637 48 V HN 0.278 nan 8.190 nan 0.000 0.444 49 V N -2.310 117.662 119.914 0.096 0.000 2.720 49 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 49 V C 2.184 178.301 176.094 0.039 0.000 1.082 49 V CA 2.174 64.528 62.300 0.089 0.000 1.101 49 V CB -0.678 31.234 31.823 0.149 0.000 0.693 49 V HN 0.459 nan 8.190 nan 0.000 0.479 50 S N 1.162 116.893 115.700 0.053 0.000 2.368 50 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 50 S C 1.985 176.539 174.600 -0.076 0.000 1.029 50 S CA 1.635 59.815 58.200 -0.033 0.000 0.988 50 S CB -0.057 63.159 63.200 0.026 0.000 0.838 50 S HN 0.887 nan 8.310 nan 0.000 0.462 51 V N -0.677 119.209 119.914 -0.045 0.000 2.719 51 V HA 0.087 4.207 4.120 -0.000 0.000 0.252 51 V C 1.959 178.030 176.094 -0.037 0.000 1.065 51 V CA 0.858 63.134 62.300 -0.041 0.000 1.086 51 V CB -0.657 31.148 31.823 -0.030 0.000 0.700 51 V HN 0.254 nan 8.190 nan 0.000 0.467 52 L N -0.086 121.118 121.223 -0.032 0.000 2.044 52 L HA 0.112 4.452 4.340 -0.000 0.000 0.205 52 L C 2.274 179.118 176.870 -0.043 0.000 1.075 52 L CA 2.048 56.873 54.840 -0.025 0.000 0.747 52 L CB -0.875 41.177 42.059 -0.011 0.000 0.903 52 L HN 0.445 nan 8.230 nan 0.000 0.435 53 L N -1.205 119.972 121.223 -0.077 0.000 2.362 53 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 53 L C 1.998 178.810 176.870 -0.097 0.000 1.134 53 L CA 1.274 56.051 54.840 -0.105 0.000 0.807 53 L CB -0.510 41.426 42.059 -0.205 0.000 0.927 53 L HN 0.295 nan 8.230 nan 0.000 0.447 54 L N -1.010 120.162 121.223 -0.084 0.000 2.209 54 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 54 L C 2.125 178.973 176.870 -0.036 0.000 1.094 54 L CA 1.650 56.453 54.840 -0.062 0.000 0.790 54 L CB -0.871 41.155 42.059 -0.054 0.000 0.932 54 L HN 0.193 nan 8.230 nan 0.000 0.447 55 G N -0.972 107.811 108.800 -0.029 0.000 2.603 55 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.214 55 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.214 55 G C 1.451 176.344 174.900 -0.011 0.000 1.140 55 G CA 0.397 45.488 45.100 -0.015 0.000 0.800 55 G HN 0.367 nan 8.290 nan 0.000 0.533 56 L N 0.117 121.330 121.223 -0.016 0.000 2.044 56 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 56 L C 2.833 179.700 176.870 -0.005 0.000 1.075 56 L CA 0.471 55.306 54.840 -0.009 0.000 0.747 56 L CB -0.486 41.566 42.059 -0.011 0.000 0.903 56 L HN 0.147 nan 8.230 nan 0.000 0.435 57 L N -0.134 121.079 121.223 -0.016 0.000 2.010 57 L HA -0.233 4.107 4.340 -0.000 0.000 0.219 57 L C 0.016 176.899 176.870 0.021 0.000 1.077 57 L CA 1.943 56.774 54.840 -0.014 0.000 0.773 57 L CB -2.195 39.846 42.059 -0.030 0.000 0.892 57 L HN 0.260 nan 8.230 nan 0.000 0.436 58 P HA -0.119 nan 4.420 nan 0.000 0.215 58 P C 1.580 178.915 177.300 0.058 0.000 1.157 58 P CA 1.705 64.846 63.100 0.067 0.000 0.863 58 P CB -0.045 31.677 31.700 0.037 0.000 0.787 59 A N 0.269 123.102 122.820 0.022 0.000 1.917 59 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 59 A C 2.323 179.916 177.584 0.016 0.000 1.182 59 A CA 2.339 54.379 52.037 0.006 0.000 0.633 59 A CB -1.713 17.288 19.000 0.002 0.000 0.819 59 A HN 0.203 nan 8.150 nan 0.000 0.448 60 A N -1.901 120.937 122.820 0.030 0.000 2.019 60 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 60 A C 2.079 179.715 177.584 0.086 0.000 1.164 60 A CA 1.657 53.714 52.037 0.033 0.000 0.644 60 A CB -0.590 18.417 19.000 0.012 0.000 0.805 60 A HN 0.745 nan 8.150 nan 0.000 0.449 61 Y N 0.564 120.831 120.300 -0.055 0.000 2.201 61 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 61 Y C 1.840 177.714 175.900 -0.043 0.000 1.119 61 Y CA 1.272 59.336 58.100 -0.060 0.000 1.127 61 Y CB -0.707 37.715 38.460 -0.063 0.000 1.019 61 Y HN 0.197 nan 8.280 nan 0.000 0.514 62 L N 0.237 121.326 121.223 -0.223 0.000 2.131 62 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 62 L C 0.363 177.140 176.870 -0.155 0.000 1.092 62 L CA 1.722 56.371 54.840 -0.317 0.000 0.759 62 L CB -0.555 41.373 42.059 -0.218 0.000 0.903 62 L HN 0.219 nan 8.230 nan 0.000 0.435 63 N N -0.437 118.221 118.700 -0.071 0.000 2.750 63 N HA 0.265 5.005 4.740 -0.000 0.000 0.253 63 N C -2.747 172.755 175.510 -0.013 0.000 1.408 63 N CA -1.481 51.544 53.050 -0.041 0.000 0.780 63 N CB 1.078 39.544 38.487 -0.034 0.000 1.191 63 N HN -0.194 nan 8.380 nan 0.000 0.511 64 P HA 0.256 nan 4.420 nan 0.000 0.276 64 P C -0.690 176.604 177.300 -0.011 0.000 1.243 64 P CA -0.362 62.739 63.100 0.000 0.000 0.768 64 P CB 0.385 32.091 31.700 0.010 0.000 0.856 65 C N 0.049 119.341 119.300 -0.014 0.000 3.312 65 C HA 0.431 4.891 4.460 -0.000 0.000 0.332 65 C C 1.879 176.856 174.990 -0.022 0.000 1.340 65 C CA -0.434 58.575 59.018 -0.015 0.000 1.265 65 C CB 1.060 28.800 27.740 -0.001 0.000 1.563 65 C HN 0.437 nan 8.230 nan 0.000 0.471 66 S N 0.607 116.295 115.700 -0.019 0.000 2.387 66 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 66 S C 2.030 176.665 174.600 0.057 0.000 1.035 66 S CA 2.726 60.908 58.200 -0.030 0.000 1.014 66 S CB -0.557 62.671 63.200 0.046 0.000 0.836 66 S HN 1.549 nan 8.310 nan 0.000 0.466 67 A N 0.942 123.830 122.820 0.114 0.000 1.858 67 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 67 A C 2.164 179.824 177.584 0.126 0.000 1.190 67 A CA 2.032 54.168 52.037 0.166 0.000 0.617 67 A CB -0.801 18.257 19.000 0.097 0.000 0.827 67 A HN 0.574 nan 8.150 nan 0.000 0.443 68 M N 0.255 119.887 119.600 0.054 0.000 2.080 68 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 68 M C 1.326 177.635 176.300 0.016 0.000 1.068 68 M CA 1.956 57.276 55.300 0.033 0.000 1.109 68 M CB -0.651 31.955 32.600 0.010 0.000 1.342 68 M HN 0.425 nan 8.290 nan 0.000 0.405 69 D N -1.429 118.939 120.400 -0.053 0.000 2.221 69 D HA -0.200 4.440 4.640 -0.000 0.000 0.204 69 D C 1.847 178.059 176.300 -0.146 0.000 0.982 69 D CA 1.496 55.414 54.000 -0.136 0.000 0.857 69 D CB -0.236 40.408 40.800 -0.260 0.000 0.934 69 D HN 0.507 nan 8.370 nan 0.000 0.475 70 Y N 1.086 121.423 120.300 0.062 0.000 2.177 70 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 70 Y C 2.904 178.881 175.900 0.128 0.000 1.117 70 Y CA 1.065 59.218 58.100 0.089 0.000 1.114 70 Y CB -0.241 38.262 38.460 0.072 0.000 1.017 70 Y HN -0.052 nan 8.280 nan 0.000 0.505 71 S N 0.143 115.992 115.700 0.249 0.000 2.400 71 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 71 S C 1.865 176.533 174.600 0.113 0.000 1.025 71 S CA 1.304 59.596 58.200 0.154 0.000 0.993 71 S CB -0.808 62.451 63.200 0.098 0.000 0.808 71 S HN 0.340 nan 8.310 nan 0.000 0.478 72 L N 1.564 122.843 121.223 0.094 0.000 2.217 72 L HA 0.294 4.634 4.340 -0.000 0.000 0.211 72 L C 2.530 179.452 176.870 0.086 0.000 1.107 72 L CA 1.264 56.138 54.840 0.056 0.000 0.783 72 L CB -1.004 41.069 42.059 0.024 0.000 0.919 72 L HN 0.395 nan 8.230 nan 0.000 0.442 73 A N -1.194 121.721 122.820 0.159 0.000 1.975 73 A HA 0.166 4.486 4.320 -0.000 0.000 0.215 73 A C 2.379 180.174 177.584 0.353 0.000 1.170 73 A CA 1.054 53.237 52.037 0.244 0.000 0.656 73 A CB -0.696 18.456 19.000 0.253 0.000 0.821 73 A HN 0.446 nan 8.150 nan 0.000 0.449 74 A N 0.220 123.226 122.820 0.309 0.000 1.841 74 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 74 A C 2.510 180.033 177.584 -0.102 0.000 1.195 74 A CA 1.961 53.996 52.037 -0.004 0.000 0.611 74 A CB -1.136 17.855 19.000 -0.015 0.000 0.835 74 A HN 0.986 nan 8.150 nan 0.000 0.443 75 A N -0.917 121.883 122.820 -0.033 0.000 1.933 75 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 75 A C 2.095 179.670 177.584 -0.016 0.000 1.175 75 A CA 1.703 53.711 52.037 -0.050 0.000 0.628 75 A CB -0.599 18.382 19.000 -0.031 0.000 0.814 75 A HN 0.449 nan 8.150 nan 0.000 0.444 76 L N 0.401 121.634 121.223 0.017 0.000 2.012 76 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 76 L C 2.944 179.850 176.870 0.059 0.000 1.073 76 L CA 2.777 57.642 54.840 0.041 0.000 0.748 76 L CB -0.875 41.213 42.059 0.048 0.000 0.891 76 L HN 0.647 nan 8.230 nan 0.000 0.431 77 T N -3.727 110.851 114.554 0.041 0.000 2.851 77 T HA -0.129 4.221 4.350 -0.000 0.000 0.262 77 T C 2.024 176.677 174.700 -0.078 0.000 1.043 77 T CA 1.014 63.127 62.100 0.021 0.000 1.140 77 T CB -0.692 68.218 68.868 0.070 0.000 0.872 77 T HN 0.272 nan 8.240 nan 0.000 0.446 78 L N 0.502 121.601 121.223 -0.207 0.000 1.961 78 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 78 L C 2.826 179.486 176.870 -0.351 0.000 1.072 78 L CA 2.475 57.062 54.840 -0.421 0.000 0.749 78 L CB -0.633 41.096 42.059 -0.551 0.000 0.889 78 L HN 0.391 nan 8.230 nan 0.000 0.432 79 H N -0.564 118.355 119.070 -0.253 0.000 2.321 79 H HA -0.204 4.352 4.556 -0.000 0.000 0.295 79 H C 1.895 177.230 175.328 0.012 0.000 1.102 79 H CA 2.199 58.206 56.048 -0.068 0.000 1.266 79 H CB -0.483 29.264 29.762 -0.026 0.000 1.363 79 H HN 0.457 nan 8.280 nan 0.000 0.492 80 G N -1.601 107.223 108.800 0.040 0.000 2.408 80 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 80 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 80 G C 1.601 176.510 174.900 0.016 0.000 1.150 80 G CA 1.030 46.144 45.100 0.025 0.000 0.776 80 G HN 0.579 nan 8.290 nan 0.000 0.542 81 H N -0.647 118.370 119.070 -0.088 0.000 2.293 81 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 81 H C 2.201 177.579 175.328 0.084 0.000 1.082 81 H CA 1.824 57.841 56.048 -0.052 0.000 1.308 81 H CB -0.231 29.434 29.762 -0.162 0.000 1.375 81 H HN 0.348 nan 8.280 nan 0.000 0.495 82 W N 0.876 122.127 121.300 -0.081 0.000 2.374 82 W HA 0.057 4.717 4.660 -0.000 0.000 0.288 82 W C 2.603 179.037 176.519 -0.142 0.000 1.218 82 W CA 1.165 58.453 57.345 -0.095 0.000 1.245 82 W CB -1.224 28.217 29.460 -0.032 0.000 1.126 82 W HN 0.407 nan 8.180 nan 0.000 0.545 83 G N 0.970 109.776 108.800 0.010 0.000 2.484 83 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 83 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 83 G C 1.518 176.405 174.900 -0.021 0.000 1.219 83 G CA 1.434 46.494 45.100 -0.066 0.000 0.791 83 G HN 0.194 nan 8.290 nan 0.000 0.550 84 I N 1.695 122.247 120.570 -0.032 0.000 2.335 84 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 84 I C 3.019 179.117 176.117 -0.032 0.000 1.129 84 I CA 0.797 62.078 61.300 -0.031 0.000 1.402 84 I CB -0.540 37.444 38.000 -0.026 0.000 1.069 84 I HN 0.260 nan 8.210 nan 0.000 0.424 85 G N 0.491 109.256 108.800 -0.059 0.000 2.491 85 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 85 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 85 G C 1.571 176.479 174.900 0.013 0.000 1.180 85 G CA 0.497 45.567 45.100 -0.050 0.000 0.774 85 G HN 0.298 nan 8.290 nan 0.000 0.562 86 Q N 0.153 119.980 119.800 0.045 0.000 2.096 86 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 86 Q C 2.970 179.031 176.000 0.101 0.000 0.982 86 Q CA 1.213 57.059 55.803 0.072 0.000 0.850 86 Q CB -0.883 27.903 28.738 0.079 0.000 0.901 86 Q HN 0.420 nan 8.270 nan 0.000 0.422 87 V N 0.351 120.316 119.914 0.083 0.000 2.490 87 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 87 V C 2.429 178.614 176.094 0.151 0.000 1.061 87 V CA 1.102 63.468 62.300 0.110 0.000 1.064 87 V CB -0.485 31.312 31.823 -0.044 0.000 0.670 87 V HN 0.088 nan 8.190 nan 0.000 0.461 88 V N 0.688 120.648 119.914 0.077 0.000 2.283 88 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 88 V C 2.876 179.030 176.094 0.100 0.000 1.039 88 V CA 2.518 64.862 62.300 0.074 0.000 1.016 88 V CB -0.868 30.971 31.823 0.027 0.000 0.650 88 V HN 0.798 nan 8.190 nan 0.000 0.449 89 T N -2.187 112.409 114.554 0.070 0.000 2.929 89 T HA -0.223 4.127 4.350 -0.000 0.000 0.271 89 T C 1.397 176.132 174.700 0.058 0.000 1.085 89 T CA 1.980 64.108 62.100 0.048 0.000 1.125 89 T CB -0.405 68.476 68.868 0.022 0.000 0.874 89 T HN 0.432 nan 8.240 nan 0.000 0.494 90 D N 0.018 120.489 120.400 0.118 0.000 2.120 90 D HA 0.098 4.738 4.640 -0.000 0.000 0.202 90 D C 1.484 177.761 176.300 -0.038 0.000 0.972 90 D CA 1.124 55.159 54.000 0.058 0.000 0.837 90 D CB -0.156 40.740 40.800 0.160 0.000 0.989 90 D HN 0.634 nan 8.370 nan 0.000 0.469 91 Y N -0.442 119.860 120.300 0.002 0.000 2.503 91 Y HA 0.213 4.763 4.550 -0.000 0.000 0.277 91 Y C 0.595 176.495 175.900 0.001 0.000 1.102 91 Y CA -0.292 57.809 58.100 0.002 0.000 1.261 91 Y CB 0.657 39.118 38.460 0.003 0.000 1.096 91 Y HN -0.282 nan 8.280 nan 0.000 0.546 92 V N 4.053 124.062 119.914 0.157 0.000 2.356 92 V HA 0.165 4.285 4.120 -0.000 0.000 0.258 92 V C -0.085 176.037 176.094 0.047 0.000 1.065 92 V CA -0.615 61.736 62.300 0.085 0.000 0.935 92 V CB -0.148 31.714 31.823 0.064 0.000 1.061 92 V HN 0.141 nan 8.190 nan 0.000 0.484 93 R N 3.787 124.307 120.500 0.034 0.000 2.254 93 R HA 0.715 5.055 4.340 -0.000 0.000 0.318 93 R C 0.455 176.763 176.300 0.013 0.000 1.031 93 R CA 0.001 56.110 56.100 0.015 0.000 0.905 93 R CB 1.343 31.647 30.300 0.006 0.000 1.050 93 R HN 1.003 nan 8.270 nan 0.000 0.456 94 G N 2.153 110.958 108.800 0.008 0.000 2.841 94 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.684 94 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.684 94 G C 0.219 175.124 174.900 0.008 0.000 1.273 94 G CA -0.294 44.811 45.100 0.007 0.000 0.811 94 G HN 0.528 nan 8.290 nan 0.000 0.631 95 D N 0.944 121.348 120.400 0.005 0.000 2.092 95 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 95 D C 2.596 178.901 176.300 0.008 0.000 0.994 95 D CA 2.461 56.465 54.000 0.006 0.000 0.828 95 D CB -0.267 40.535 40.800 0.004 0.000 0.963 95 D HN 0.984 nan 8.370 nan 0.000 0.450 96 A N 1.228 124.052 122.820 0.008 0.000 1.852 96 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 96 A C 2.753 180.344 177.584 0.012 0.000 1.215 96 A CA 2.070 54.112 52.037 0.009 0.000 0.641 96 A CB -1.236 17.769 19.000 0.008 0.000 0.838 96 A HN 0.384 nan 8.150 nan 0.000 0.450 97 L N -1.200 120.031 121.223 0.013 0.000 1.970 97 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 97 L C 3.007 179.888 176.870 0.018 0.000 1.071 97 L CA 2.175 57.024 54.840 0.016 0.000 0.751 97 L CB -0.721 41.349 42.059 0.018 0.000 0.889 97 L HN 0.654 nan 8.230 nan 0.000 0.432 98 Q N 0.362 120.174 119.800 0.019 0.000 2.112 98 Q HA -0.308 4.032 4.340 -0.000 0.000 0.206 98 Q C 2.264 178.275 176.000 0.019 0.000 0.987 98 Q CA 2.129 57.944 55.803 0.020 0.000 0.858 98 Q CB -0.048 28.701 28.738 0.017 0.000 0.905 98 Q HN 0.304 nan 8.270 nan 0.000 0.420 99 K N -0.580 119.830 120.400 0.017 0.000 2.032 99 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 99 K C 1.912 178.526 176.600 0.023 0.000 1.048 99 K CA 1.309 57.608 56.287 0.019 0.000 0.927 99 K CB -0.235 32.275 32.500 0.016 0.000 0.712 99 K HN 0.292 nan 8.250 nan 0.000 0.441 100 A N 0.982 123.814 122.820 0.021 0.000 1.873 100 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 100 A C 2.344 179.943 177.584 0.025 0.000 1.186 100 A CA 1.726 53.776 52.037 0.021 0.000 0.616 100 A CB -0.899 18.111 19.000 0.015 0.000 0.823 100 A HN 0.476 nan 8.150 nan 0.000 0.442 101 A N 0.051 122.884 122.820 0.023 0.000 1.873 101 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 101 A C 2.100 179.704 177.584 0.033 0.000 1.193 101 A CA 2.072 54.123 52.037 0.023 0.000 0.629 101 A CB -0.492 18.522 19.000 0.022 0.000 0.826 101 A HN 0.374 nan 8.150 nan 0.000 0.447 102 K N -0.226 120.195 120.400 0.035 0.000 2.074 102 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 102 K C 2.286 178.934 176.600 0.080 0.000 1.048 102 K CA 1.434 57.751 56.287 0.050 0.000 0.926 102 K CB -0.867 31.658 32.500 0.043 0.000 0.713 102 K HN 0.505 nan 8.250 nan 0.000 0.444 103 A N 1.027 123.885 122.820 0.063 0.000 1.858 103 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 103 A C 2.550 180.176 177.584 0.070 0.000 1.190 103 A CA 2.151 54.228 52.037 0.067 0.000 0.617 103 A CB -1.253 17.775 19.000 0.047 0.000 0.827 103 A HN 0.384 nan 8.150 nan 0.000 0.443 104 G N -0.325 108.505 108.800 0.049 0.000 2.442 104 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 104 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 104 G C 1.488 176.423 174.900 0.059 0.000 1.141 104 G CA 1.303 46.424 45.100 0.036 0.000 0.763 104 G HN 0.501 nan 8.290 nan 0.000 0.554 105 L N 0.061 121.334 121.223 0.083 0.000 2.017 105 L HA 0.098 4.437 4.340 -0.000 0.000 0.208 105 L C 2.517 179.518 176.870 0.219 0.000 1.073 105 L CA 1.499 56.415 54.840 0.126 0.000 0.745 105 L CB -0.628 41.489 42.059 0.097 0.000 0.894 105 L HN 0.174 nan 8.230 nan 0.000 0.432 106 L N -0.141 121.226 121.223 0.239 0.000 2.079 106 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 106 L C 2.484 179.421 176.870 0.112 0.000 1.081 106 L CA 2.034 56.985 54.840 0.185 0.000 0.752 106 L CB -1.069 41.075 42.059 0.142 0.000 0.896 106 L HN 0.342 nan 8.230 nan 0.000 0.433 107 A N -0.640 122.258 122.820 0.131 0.000 1.835 107 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 107 A C 2.339 180.053 177.584 0.218 0.000 1.199 107 A CA 1.963 54.109 52.037 0.181 0.000 0.615 107 A CB -1.129 17.926 19.000 0.092 0.000 0.838 107 A HN 0.452 nan 8.150 nan 0.000 0.444 108 L N -0.097 121.193 121.223 0.111 0.000 2.051 108 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 108 L C 2.797 179.762 176.870 0.158 0.000 1.076 108 L CA 2.032 56.932 54.840 0.100 0.000 0.758 108 L CB -0.282 41.814 42.059 0.062 0.000 0.890 108 L HN 0.430 nan 8.230 nan 0.000 0.433 109 S N -0.503 115.282 115.700 0.141 0.000 2.356 109 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 109 S C 2.032 176.693 174.600 0.101 0.000 1.032 109 S CA 1.146 59.400 58.200 0.089 0.000 1.005 109 S CB -0.351 62.818 63.200 -0.051 0.000 0.867 109 S HN 0.625 nan 8.310 nan 0.000 0.449 110 A N 1.246 124.134 122.820 0.114 0.000 1.851 110 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 110 A C 1.829 179.490 177.584 0.129 0.000 1.195 110 A CA 1.515 53.617 52.037 0.109 0.000 0.622 110 A CB -1.087 17.966 19.000 0.087 0.000 0.831 110 A HN 0.454 nan 8.150 nan 0.000 0.444 111 F N 0.769 120.743 119.950 0.039 0.000 2.333 111 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 111 F C 2.615 178.438 175.800 0.039 0.000 1.083 111 F CA 1.673 59.689 58.000 0.026 0.000 1.395 111 F CB -0.656 38.350 39.000 0.010 0.000 1.056 111 F HN 0.161 nan 8.300 nan 0.000 0.529 112 T N -0.650 114.042 114.554 0.231 0.000 2.809 112 T HA -0.136 4.214 4.350 -0.000 0.000 0.260 112 T C 1.737 176.542 174.700 0.175 0.000 1.039 112 T CA 0.887 63.088 62.100 0.168 0.000 1.141 112 T CB -0.507 68.448 68.868 0.145 0.000 0.869 112 T HN 0.193 nan 8.240 nan 0.000 0.437 113 F N 2.386 122.355 119.950 0.032 0.000 2.146 113 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 113 F C 2.375 178.203 175.800 0.048 0.000 1.096 113 F CA 0.673 58.688 58.000 0.025 0.000 1.275 113 F CB -0.781 38.211 39.000 -0.014 0.000 1.008 113 F HN 0.125 nan 8.300 nan 0.000 0.480 114 A N 0.348 123.135 122.820 -0.055 0.000 1.858 114 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 114 A C 2.548 180.099 177.584 -0.056 0.000 1.190 114 A CA 1.694 53.642 52.037 -0.147 0.000 0.617 114 A CB -1.805 17.106 19.000 -0.148 0.000 0.827 114 A HN 0.477 nan 8.150 nan 0.000 0.443 115 G N -0.235 108.574 108.800 0.015 0.000 2.469 115 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 115 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 115 G C 1.544 176.536 174.900 0.152 0.000 1.136 115 G CA 1.151 46.307 45.100 0.094 0.000 0.759 115 G HN 0.438 nan 8.290 nan 0.000 0.562 116 L N -0.144 121.115 121.223 0.059 0.000 2.072 116 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 116 L C 3.014 179.930 176.870 0.076 0.000 1.079 116 L CA 0.655 55.534 54.840 0.065 0.000 0.752 116 L CB -0.485 41.590 42.059 0.028 0.000 0.906 116 L HN 0.248 nan 8.230 nan 0.000 0.436 117 C N -1.226 118.033 119.300 -0.068 0.000 2.440 117 C HA -0.203 4.257 4.460 -0.000 0.000 0.278 117 C C 2.719 177.823 174.990 0.190 0.000 1.295 117 C CA 0.249 59.286 59.018 0.031 0.000 1.738 117 C CB -0.805 26.805 27.740 -0.218 0.000 1.987 117 C HN 0.513 nan 8.230 nan 0.000 0.492 118 Y N 0.707 121.058 120.300 0.085 0.000 2.128 118 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 118 Y C 2.258 178.307 175.900 0.248 0.000 1.154 118 Y CA 1.859 60.075 58.100 0.194 0.000 1.149 118 Y CB -0.829 37.719 38.460 0.146 0.000 0.976 118 Y HN 0.324 nan 8.280 nan 0.000 0.505 119 F N 1.378 121.398 119.950 0.117 0.000 2.161 119 F HA -0.270 4.257 4.527 -0.000 0.000 0.300 119 F C 1.998 177.749 175.800 -0.081 0.000 1.089 119 F CA 2.117 60.120 58.000 0.004 0.000 1.282 119 F CB -0.505 38.520 39.000 0.041 0.000 1.010 119 F HN 0.121 nan 8.300 nan 0.000 0.485 120 N N -1.244 117.452 118.700 -0.007 0.000 2.396 120 N HA -0.173 4.567 4.740 -0.000 0.000 0.180 120 N C 1.503 176.924 175.510 -0.148 0.000 1.028 120 N CA 0.991 53.909 53.050 -0.220 0.000 0.893 120 N CB -0.488 37.662 38.487 -0.561 0.000 0.967 120 N HN 0.389 nan 8.380 nan 0.000 0.440 121 Y N 1.231 121.416 120.300 -0.192 0.000 2.186 121 Y HA 0.080 4.630 4.550 -0.000 0.000 0.286 121 Y C 1.736 177.365 175.900 -0.452 0.000 1.109 121 Y CA 1.186 59.134 58.100 -0.253 0.000 1.099 121 Y CB -0.357 37.961 38.460 -0.237 0.000 1.030 121 Y HN 0.115 nan 8.280 nan 0.000 0.495 122 H N 0.507 119.379 119.070 -0.329 0.000 2.669 122 H HA 0.168 4.724 4.556 -0.000 0.000 0.297 122 H C -0.467 174.581 175.328 -0.466 0.000 1.071 122 H CA 0.602 56.370 56.048 -0.468 0.000 1.182 122 H CB -0.128 29.223 29.762 -0.686 0.000 1.343 122 H HN 0.370 nan 8.280 nan 0.000 0.582 123 D N -1.637 118.501 120.400 -0.437 0.000 2.851 123 D HA 0.006 4.646 4.640 -0.000 0.000 0.339 123 D C 1.400 177.356 176.300 -0.573 0.000 1.347 123 D CA -0.554 53.115 54.000 -0.551 0.000 0.888 123 D CB 1.401 41.660 40.800 -0.902 0.000 1.431 123 D HN -0.148 nan 8.370 nan 0.000 0.509 124 V N 0.259 119.810 119.914 -0.605 0.000 2.282 124 V HA 0.106 4.226 4.120 -0.000 0.000 0.249 124 V C 1.326 177.218 176.094 -0.336 0.000 1.057 124 V CA 2.120 64.195 62.300 -0.376 0.000 1.032 124 V CB -1.128 30.568 31.823 -0.212 0.000 0.645 124 V HN 0.898 nan 8.190 nan 0.000 0.447 125 G N -0.825 107.686 108.800 -0.482 0.000 2.674 125 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 125 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 125 G C -0.057 174.991 174.900 0.246 0.000 1.195 125 G CA -0.266 44.757 45.100 -0.129 0.000 0.776 125 G HN 0.668 nan 8.290 nan 0.000 0.654 126 I N -0.570 120.176 120.570 0.294 0.000 2.194 126 I HA -0.118 4.052 4.170 -0.000 0.000 0.246 126 I C 2.704 178.862 176.117 0.068 0.000 1.093 126 I CA 2.429 63.837 61.300 0.180 0.000 1.355 126 I CB -1.387 36.636 38.000 0.039 0.000 1.046 126 I HN 0.612 nan 8.210 nan 0.000 0.413 127 C N 0.770 120.080 119.300 0.017 0.000 2.418 127 C HA -0.177 4.283 4.460 -0.000 0.000 0.280 127 C C 2.818 177.802 174.990 -0.010 0.000 1.223 127 C CA 1.646 60.654 59.018 -0.017 0.000 1.736 127 C CB -1.113 26.614 27.740 -0.022 0.000 2.056 127 C HN 0.596 nan 8.230 nan 0.000 0.459 128 K N 1.217 121.618 120.400 0.001 0.000 2.209 128 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 128 K C 1.870 178.493 176.600 0.038 0.000 1.048 128 K CA 1.556 57.845 56.287 0.004 0.000 0.940 128 K CB -0.439 32.049 32.500 -0.019 0.000 0.729 128 K HN 0.448 nan 8.250 nan 0.000 0.451 129 A N -0.230 122.646 122.820 0.093 0.000 1.898 129 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 129 A C 2.245 179.874 177.584 0.075 0.000 1.181 129 A CA 1.664 53.792 52.037 0.151 0.000 0.620 129 A CB -0.650 18.537 19.000 0.312 0.000 0.819 129 A HN 0.099 nan 8.150 nan 0.000 0.442 130 V N 0.000 119.916 119.914 0.002 0.000 2.295 130 V HA -0.246 3.873 4.120 -0.000 0.000 0.246 130 V C 3.067 179.108 176.094 -0.088 0.000 1.049 130 V CA 1.918 64.157 62.300 -0.101 0.000 1.024 130 V CB -1.386 30.301 31.823 -0.227 0.000 0.648 130 V HN 0.621 nan 8.190 nan 0.000 0.447 131 A N -0.205 122.576 122.820 -0.066 0.000 1.859 131 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 131 A C 2.265 179.890 177.584 0.069 0.000 1.198 131 A CA 2.698 54.722 52.037 -0.022 0.000 0.629 131 A CB -0.626 18.372 19.000 -0.004 0.000 0.830 131 A HN 0.484 nan 8.150 nan 0.000 0.446 132 M N -1.441 118.201 119.600 0.069 0.000 2.073 132 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 132 M C 2.213 178.593 176.300 0.135 0.000 1.070 132 M CA 1.942 57.295 55.300 0.088 0.000 1.103 132 M CB -0.566 32.078 32.600 0.074 0.000 1.321 132 M HN 0.453 nan 8.290 nan 0.000 0.405 133 L N -0.435 120.886 121.223 0.162 0.000 2.189 133 L HA -0.217 4.123 4.340 -0.000 0.000 0.214 133 L C 1.902 178.990 176.870 0.363 0.000 1.097 133 L CA 1.919 56.896 54.840 0.229 0.000 0.764 133 L CB -0.580 41.628 42.059 0.247 0.000 0.900 133 L HN 0.402 nan 8.230 nan 0.000 0.436 134 W N 0.665 121.960 121.300 -0.009 0.000 2.480 134 W HA -0.058 4.602 4.660 -0.000 0.000 0.299 134 W C 1.201 177.713 176.519 -0.012 0.000 1.187 134 W CA 0.342 57.676 57.345 -0.017 0.000 1.347 134 W CB 0.143 29.585 29.460 -0.031 0.000 1.121 134 W HN 0.136 nan 8.180 nan 0.000 0.533 135 K N 1.370 121.919 120.400 0.248 0.000 3.000 135 K HA 0.192 4.512 4.320 -0.000 0.000 0.265 135 K C -0.341 176.303 176.600 0.073 0.000 1.260 135 K CA 0.278 56.639 56.287 0.124 0.000 1.209 135 K CB -0.374 32.189 32.500 0.104 0.000 1.484 135 K HN 0.194 nan 8.250 nan 0.000 0.283 136 L N 0.000 121.249 121.223 0.044 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.849 54.840 0.016 0.000 0.813 136 L CB 0.000 42.083 42.059 0.039 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502