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 3ae1_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 0.000 174.595 174.600 -0.008 0.000 1.055 35 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 35 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 36 S N 1.088 116.783 115.700 -0.009 0.000 2.632 36 S HA 0.609 5.079 4.470 -0.000 0.000 0.289 36 S C -0.839 173.756 174.600 -0.007 0.000 1.115 36 S CA -0.664 57.533 58.200 -0.005 0.000 0.889 36 S CB 1.558 64.757 63.200 -0.002 0.000 1.116 36 S HN 0.663 nan 8.310 nan 0.000 0.486 37 K N 1.865 122.264 120.400 -0.002 0.000 2.827 37 K HA 0.307 4.626 4.320 -0.000 0.000 0.222 37 K C 1.154 177.759 176.600 0.009 0.000 1.114 37 K CA 0.017 56.304 56.287 -0.000 0.000 1.206 37 K CB -0.010 32.492 32.500 0.003 0.000 1.035 37 K HN 0.564 nan 8.250 nan 0.000 0.464 38 A N 0.791 123.614 122.820 0.004 0.000 1.969 38 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 38 A C 2.203 179.795 177.584 0.012 0.000 1.169 38 A CA 1.864 53.905 52.037 0.008 0.000 0.635 38 A CB -0.173 18.824 19.000 -0.005 0.000 0.810 38 A HN 0.416 nan 8.150 nan 0.000 0.445 39 A N 0.051 122.873 122.820 0.004 0.000 1.903 39 A HA 0.039 4.359 4.320 -0.000 0.000 0.213 39 A C 2.476 180.105 177.584 0.076 0.000 1.185 39 A CA 1.799 53.847 52.037 0.018 0.000 0.628 39 A CB -0.841 18.149 19.000 -0.015 0.000 0.830 39 A HN 0.894 nan 8.150 nan 0.000 0.446 40 S N 0.055 115.778 115.700 0.039 0.000 2.402 40 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 40 S C 1.876 176.546 174.600 0.118 0.000 1.021 40 S CA 1.276 59.508 58.200 0.054 0.000 0.974 40 S CB -0.640 62.551 63.200 -0.016 0.000 0.800 40 S HN 0.396 nan 8.310 nan 0.000 0.484 41 L N 0.988 122.257 121.223 0.076 0.000 2.056 41 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 41 L C 3.064 179.944 176.870 0.017 0.000 1.078 41 L CA 1.809 56.683 54.840 0.057 0.000 0.749 41 L CB -0.699 41.386 42.059 0.042 0.000 0.901 41 L HN 0.528 nan 8.230 nan 0.000 0.433 42 H N -1.106 117.909 119.070 -0.091 0.000 2.353 42 H HA -0.273 4.283 4.556 -0.000 0.000 0.300 42 H C 2.095 177.261 175.328 -0.270 0.000 1.090 42 H CA 2.155 58.037 56.048 -0.277 0.000 1.327 42 H CB -0.151 29.443 29.762 -0.281 0.000 1.383 42 H HN 0.471 nan 8.280 nan 0.000 0.508 43 W N 2.285 123.440 121.300 -0.242 0.000 2.354 43 W HA -0.224 4.436 4.660 -0.000 0.000 0.315 43 W C 2.759 179.145 176.519 -0.221 0.000 1.206 43 W CA 3.207 60.417 57.345 -0.225 0.000 1.290 43 W CB -0.529 28.877 29.460 -0.090 0.000 1.152 43 W HN 0.284 nan 8.180 nan 0.000 0.489 44 T N -1.894 112.744 114.554 0.140 0.000 2.720 44 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 44 T C 2.006 176.604 174.700 -0.170 0.000 1.037 44 T CA 1.590 63.695 62.100 0.009 0.000 1.144 44 T CB -1.559 67.391 68.868 0.137 0.000 0.864 44 T HN 0.285 nan 8.240 nan 0.000 0.444 45 G N 1.511 110.188 108.800 -0.205 0.000 2.476 45 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 45 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 45 G C 1.486 176.284 174.900 -0.170 0.000 1.164 45 G CA 0.955 45.945 45.100 -0.184 0.000 0.768 45 G HN 0.626 nan 8.290 nan 0.000 0.560 46 E N 0.065 119.983 120.200 -0.471 0.000 2.049 46 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 46 E C 2.818 179.319 176.600 -0.165 0.000 1.007 46 E CA 1.015 57.242 56.400 -0.288 0.000 0.809 46 E CB -0.051 29.331 29.700 -0.529 0.000 0.749 46 E HN 0.226 nan 8.360 nan 0.000 0.450 47 R N 0.376 120.659 120.500 -0.361 0.000 2.115 47 R HA -0.039 4.300 4.340 -0.000 0.000 0.226 47 R C 2.383 178.600 176.300 -0.138 0.000 1.100 47 R CA 0.568 56.486 56.100 -0.304 0.000 0.980 47 R CB -0.930 29.067 30.300 -0.504 0.000 0.875 47 R HN 0.137 nan 8.270 nan 0.000 0.445 48 V N 1.784 121.642 119.914 -0.094 0.000 2.261 48 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 48 V C 2.652 178.751 176.094 0.008 0.000 1.047 48 V CA 1.993 64.278 62.300 -0.025 0.000 1.015 48 V CB -0.718 31.108 31.823 0.005 0.000 0.642 48 V HN 0.210 nan 8.190 nan 0.000 0.446 49 V N -2.423 117.530 119.914 0.065 0.000 2.626 49 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 49 V C 2.237 178.331 176.094 -0.001 0.000 1.067 49 V CA 2.180 64.523 62.300 0.072 0.000 1.081 49 V CB -0.775 31.144 31.823 0.161 0.000 0.686 49 V HN 0.449 nan 8.190 nan 0.000 0.468 50 S N 1.374 117.070 115.700 -0.006 0.000 2.356 50 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 50 S C 2.026 176.563 174.600 -0.105 0.000 1.032 50 S CA 1.833 59.969 58.200 -0.107 0.000 1.005 50 S CB -0.366 62.807 63.200 -0.046 0.000 0.867 50 S HN 0.913 nan 8.310 nan 0.000 0.449 51 V N 0.189 120.064 119.914 -0.065 0.000 2.809 51 V HA 0.072 4.191 4.120 -0.000 0.000 0.256 51 V C 1.869 177.937 176.094 -0.042 0.000 1.080 51 V CA 1.193 63.463 62.300 -0.050 0.000 1.102 51 V CB -0.742 31.060 31.823 -0.036 0.000 0.705 51 V HN 0.412 nan 8.190 nan 0.000 0.475 52 L N -0.999 120.201 121.223 -0.039 0.000 2.095 52 L HA 0.057 4.396 4.340 -0.000 0.000 0.204 52 L C 2.376 179.220 176.870 -0.044 0.000 1.080 52 L CA 1.506 56.330 54.840 -0.027 0.000 0.759 52 L CB -0.091 41.962 42.059 -0.010 0.000 0.914 52 L HN 0.397 nan 8.230 nan 0.000 0.439 53 L N -0.622 120.553 121.223 -0.081 0.000 2.109 53 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 53 L C 2.111 178.923 176.870 -0.096 0.000 1.086 53 L CA 1.429 56.205 54.840 -0.108 0.000 0.760 53 L CB -0.461 41.470 42.059 -0.214 0.000 0.910 53 L HN 0.249 nan 8.230 nan 0.000 0.437 54 L N -0.738 120.428 121.223 -0.095 0.000 2.275 54 L HA 0.043 4.383 4.340 -0.000 0.000 0.215 54 L C 2.148 178.990 176.870 -0.046 0.000 1.119 54 L CA 1.669 56.467 54.840 -0.070 0.000 0.790 54 L CB -0.911 41.110 42.059 -0.064 0.000 0.919 54 L HN 0.271 nan 8.230 nan 0.000 0.443 55 G N -0.979 107.798 108.800 -0.037 0.000 2.408 55 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.215 55 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.215 55 G C 1.511 176.403 174.900 -0.014 0.000 1.156 55 G CA 0.581 45.669 45.100 -0.021 0.000 0.793 55 G HN 0.384 nan 8.290 nan 0.000 0.535 56 L N 0.121 121.333 121.223 -0.019 0.000 2.179 56 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 56 L C 2.796 179.662 176.870 -0.008 0.000 1.096 56 L CA 0.204 55.038 54.840 -0.009 0.000 0.779 56 L CB -0.290 41.764 42.059 -0.008 0.000 0.922 56 L HN 0.168 nan 8.230 nan 0.000 0.443 57 L N 0.316 121.525 121.223 -0.023 0.000 2.012 57 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 57 L C 0.032 176.899 176.870 -0.004 0.000 1.073 57 L CA 1.429 56.253 54.840 -0.027 0.000 0.748 57 L CB -2.035 39.992 42.059 -0.053 0.000 0.891 57 L HN 0.297 nan 8.230 nan 0.000 0.431 58 P HA -0.057 nan 4.420 nan 0.000 0.222 58 P C 1.370 178.716 177.300 0.077 0.000 1.153 58 P CA 1.427 64.547 63.100 0.034 0.000 0.798 58 P CB 0.144 31.850 31.700 0.009 0.000 0.796 59 A N 0.693 123.537 122.820 0.041 0.000 1.969 59 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 59 A C 2.427 180.030 177.584 0.031 0.000 1.169 59 A CA 1.747 53.804 52.037 0.033 0.000 0.635 59 A CB -1.337 17.673 19.000 0.017 0.000 0.810 59 A HN 0.223 nan 8.150 nan 0.000 0.445 60 A N -1.587 121.255 122.820 0.035 0.000 1.968 60 A HA -0.007 4.312 4.320 -0.000 0.000 0.217 60 A C 2.082 179.686 177.584 0.035 0.000 1.169 60 A CA 1.450 53.500 52.037 0.023 0.000 0.638 60 A CB -0.687 18.321 19.000 0.014 0.000 0.812 60 A HN 0.704 nan 8.150 nan 0.000 0.446 61 Y N 0.533 120.803 120.300 -0.050 0.000 2.163 61 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 61 Y C 1.826 177.705 175.900 -0.035 0.000 1.136 61 Y CA 1.901 59.969 58.100 -0.053 0.000 1.147 61 Y CB -0.263 38.159 38.460 -0.064 0.000 0.987 61 Y HN 0.187 nan 8.280 nan 0.000 0.509 62 L N -0.056 121.146 121.223 -0.035 0.000 2.217 62 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 62 L C 0.343 177.143 176.870 -0.116 0.000 1.107 62 L CA 1.132 55.908 54.840 -0.107 0.000 0.783 62 L CB -0.288 41.791 42.059 0.033 0.000 0.919 62 L HN 0.188 nan 8.230 nan 0.000 0.442 63 N N -0.285 118.370 118.700 -0.075 0.000 2.750 63 N HA 0.217 4.957 4.740 -0.000 0.000 0.253 63 N C -2.756 172.721 175.510 -0.055 0.000 1.408 63 N CA -1.674 51.340 53.050 -0.061 0.000 0.780 63 N CB 0.987 39.456 38.487 -0.030 0.000 1.191 63 N HN -0.204 nan 8.380 nan 0.000 0.511 64 P HA 0.302 nan 4.420 nan 0.000 0.286 64 P C -0.300 176.969 177.300 -0.051 0.000 1.321 64 P CA -0.418 62.645 63.100 -0.062 0.000 0.790 64 P CB 0.220 31.871 31.700 -0.081 0.000 0.897 65 C N 0.168 119.444 119.300 -0.039 0.000 3.316 65 C HA 0.553 5.013 4.460 -0.000 0.000 0.360 65 C C 2.028 176.996 174.990 -0.036 0.000 1.560 65 C CA -0.253 58.745 59.018 -0.034 0.000 1.229 65 C CB 1.121 28.850 27.740 -0.019 0.000 1.823 65 C HN 0.380 nan 8.230 nan 0.000 0.440 66 S N 0.145 115.834 115.700 -0.019 0.000 2.368 66 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 66 S C 1.967 176.614 174.600 0.078 0.000 1.029 66 S CA 2.143 60.342 58.200 -0.002 0.000 0.988 66 S CB -0.700 62.529 63.200 0.047 0.000 0.838 66 S HN 1.395 nan 8.310 nan 0.000 0.462 67 A N 0.465 123.348 122.820 0.105 0.000 2.014 67 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 67 A C 2.030 179.686 177.584 0.119 0.000 1.163 67 A CA 1.444 53.574 52.037 0.154 0.000 0.652 67 A CB -0.515 18.540 19.000 0.093 0.000 0.808 67 A HN 0.572 nan 8.150 nan 0.000 0.449 68 M N -0.279 119.352 119.600 0.051 0.000 2.492 68 M HA 0.019 4.499 4.480 -0.000 0.000 0.262 68 M C 0.775 177.079 176.300 0.007 0.000 1.090 68 M CA 0.953 56.271 55.300 0.030 0.000 1.110 68 M CB -0.247 32.358 32.600 0.008 0.000 1.407 68 M HN 0.285 nan 8.290 nan 0.000 0.470 69 D N -1.180 119.191 120.400 -0.050 0.000 2.123 69 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 69 D C 1.704 177.915 176.300 -0.149 0.000 0.976 69 D CA 1.487 55.397 54.000 -0.149 0.000 0.831 69 D CB -0.268 40.348 40.800 -0.306 0.000 0.974 69 D HN 0.426 nan 8.370 nan 0.000 0.469 70 Y N 1.021 121.349 120.300 0.047 0.000 2.263 70 Y HA -0.075 4.474 4.550 -0.000 0.000 0.292 70 Y C 2.742 178.704 175.900 0.103 0.000 1.130 70 Y CA 0.786 58.927 58.100 0.068 0.000 1.179 70 Y CB -0.154 38.341 38.460 0.058 0.000 0.998 70 Y HN -0.134 nan 8.280 nan 0.000 0.532 71 S N 0.290 116.117 115.700 0.211 0.000 2.356 71 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 71 S C 1.883 176.546 174.600 0.104 0.000 1.032 71 S CA 1.324 59.605 58.200 0.136 0.000 1.005 71 S CB -0.596 62.657 63.200 0.089 0.000 0.867 71 S HN 0.290 nan 8.310 nan 0.000 0.449 72 L N 1.146 122.415 121.223 0.076 0.000 2.376 72 L HA 0.155 4.495 4.340 -0.000 0.000 0.219 72 L C 2.105 179.023 176.870 0.080 0.000 1.133 72 L CA 1.022 55.893 54.840 0.051 0.000 0.816 72 L CB -0.680 41.392 42.059 0.021 0.000 0.933 72 L HN 0.259 nan 8.230 nan 0.000 0.449 73 A N -1.114 121.784 122.820 0.131 0.000 1.903 73 A HA 0.156 4.476 4.320 -0.000 0.000 0.213 73 A C 2.386 180.182 177.584 0.353 0.000 1.185 73 A CA 1.035 53.191 52.037 0.199 0.000 0.628 73 A CB -0.729 18.361 19.000 0.150 0.000 0.830 73 A HN 0.422 nan 8.150 nan 0.000 0.446 74 A N 0.053 123.089 122.820 0.359 0.000 1.872 74 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 74 A C 2.482 180.067 177.584 0.003 0.000 1.187 74 A CA 1.860 54.001 52.037 0.174 0.000 0.614 74 A CB -1.027 18.043 19.000 0.117 0.000 0.826 74 A HN 0.975 nan 8.150 nan 0.000 0.442 75 A N -0.887 121.952 122.820 0.032 0.000 1.930 75 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 75 A C 2.112 179.710 177.584 0.023 0.000 1.175 75 A CA 1.635 53.672 52.037 0.000 0.000 0.627 75 A CB -0.515 18.487 19.000 0.002 0.000 0.815 75 A HN 0.455 nan 8.150 nan 0.000 0.443 76 L N 0.196 121.450 121.223 0.052 0.000 2.005 76 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 76 L C 2.956 179.879 176.870 0.088 0.000 1.072 76 L CA 2.715 57.598 54.840 0.071 0.000 0.744 76 L CB -0.779 41.321 42.059 0.067 0.000 0.895 76 L HN 0.590 nan 8.230 nan 0.000 0.433 77 T N -2.920 111.683 114.554 0.081 0.000 2.821 77 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 77 T C 2.030 176.704 174.700 -0.044 0.000 1.046 77 T CA 1.298 63.434 62.100 0.059 0.000 1.139 77 T CB -0.715 68.228 68.868 0.125 0.000 0.871 77 T HN 0.267 nan 8.240 nan 0.000 0.454 78 L N 0.405 121.534 121.223 -0.157 0.000 1.961 78 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 78 L C 2.856 179.566 176.870 -0.266 0.000 1.072 78 L CA 2.365 56.980 54.840 -0.376 0.000 0.749 78 L CB -0.568 41.195 42.059 -0.494 0.000 0.889 78 L HN 0.388 nan 8.230 nan 0.000 0.432 79 H N -0.696 118.283 119.070 -0.151 0.000 2.390 79 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 79 H C 1.879 177.241 175.328 0.056 0.000 1.106 79 H CA 1.971 58.025 56.048 0.011 0.000 1.297 79 H CB -0.303 29.470 29.762 0.018 0.000 1.375 79 H HN 0.409 nan 8.280 nan 0.000 0.509 80 G N -1.335 107.490 108.800 0.043 0.000 2.404 80 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.215 80 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.215 80 G C 1.617 176.531 174.900 0.024 0.000 1.174 80 G CA 0.942 46.055 45.100 0.021 0.000 0.780 80 G HN 0.596 nan 8.290 nan 0.000 0.537 81 H N -0.856 118.174 119.070 -0.067 0.000 2.352 81 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 81 H C 2.161 177.531 175.328 0.069 0.000 1.097 81 H CA 1.936 57.954 56.048 -0.050 0.000 1.311 81 H CB -0.180 29.485 29.762 -0.162 0.000 1.377 81 H HN 0.377 nan 8.280 nan 0.000 0.504 82 W N 0.636 121.892 121.300 -0.074 0.000 2.467 82 W HA 0.136 4.796 4.660 -0.000 0.000 0.275 82 W C 2.615 179.051 176.519 -0.138 0.000 1.239 82 W CA 1.149 58.439 57.345 -0.093 0.000 1.266 82 W CB -1.088 28.354 29.460 -0.030 0.000 1.112 82 W HN 0.406 nan 8.180 nan 0.000 0.576 83 G N 0.557 109.368 108.800 0.018 0.000 2.414 83 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 83 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 83 G C 1.379 176.265 174.900 -0.023 0.000 1.188 83 G CA 1.056 46.114 45.100 -0.069 0.000 0.783 83 G HN 0.004 nan 8.290 nan 0.000 0.537 84 I N 2.025 122.583 120.570 -0.021 0.000 2.394 84 I HA -0.065 4.104 4.170 -0.000 0.000 0.251 84 I C 3.007 179.110 176.117 -0.022 0.000 1.136 84 I CA 1.194 62.490 61.300 -0.006 0.000 1.425 84 I CB -1.567 36.436 38.000 0.005 0.000 1.079 84 I HN 0.235 nan 8.210 nan 0.000 0.425 85 G N 0.720 109.484 108.800 -0.060 0.000 2.442 85 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 85 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 85 G C 1.525 176.407 174.900 -0.031 0.000 1.141 85 G CA 0.324 45.389 45.100 -0.058 0.000 0.763 85 G HN 0.356 nan 8.290 nan 0.000 0.554 86 Q N 0.070 119.863 119.800 -0.012 0.000 2.167 86 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 86 Q C 2.923 178.885 176.000 -0.064 0.000 0.970 86 Q CA 0.874 56.660 55.803 -0.028 0.000 0.855 86 Q CB -0.380 28.353 28.738 -0.008 0.000 0.911 86 Q HN 0.471 nan 8.270 nan 0.000 0.438 87 V N 0.085 119.984 119.914 -0.024 0.000 2.453 87 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 87 V C 2.443 178.550 176.094 0.022 0.000 1.048 87 V CA 0.983 63.291 62.300 0.014 0.000 1.049 87 V CB -0.545 31.346 31.823 0.114 0.000 0.672 87 V HN 0.054 nan 8.190 nan 0.000 0.457 88 V N 1.299 121.224 119.914 0.018 0.000 2.261 88 V HA -0.259 3.860 4.120 -0.000 0.000 0.246 88 V C 2.854 178.938 176.094 -0.016 0.000 1.047 88 V CA 2.667 64.981 62.300 0.025 0.000 1.015 88 V CB -1.211 30.619 31.823 0.012 0.000 0.642 88 V HN 0.806 nan 8.190 nan 0.000 0.446 89 T N -2.346 112.175 114.554 -0.055 0.000 2.881 89 T HA -0.208 4.141 4.350 -0.000 0.000 0.270 89 T C 1.481 176.108 174.700 -0.121 0.000 1.068 89 T CA 1.600 63.656 62.100 -0.073 0.000 1.131 89 T CB -0.373 68.448 68.868 -0.077 0.000 0.871 89 T HN 0.403 nan 8.240 nan 0.000 0.479 90 D N 0.354 120.617 120.400 -0.228 0.000 2.162 90 D HA 0.064 4.704 4.640 -0.000 0.000 0.203 90 D C 1.448 177.496 176.300 -0.419 0.000 0.967 90 D CA 1.044 54.785 54.000 -0.432 0.000 0.840 90 D CB -0.117 40.219 40.800 -0.772 0.000 0.972 90 D HN 0.615 nan 8.370 nan 0.000 0.482 91 Y N -0.339 119.962 120.300 0.001 0.000 2.535 91 Y HA 0.186 4.735 4.550 -0.000 0.000 0.264 91 Y C 0.786 176.687 175.900 0.001 0.000 1.087 91 Y CA -0.329 57.772 58.100 0.002 0.000 1.285 91 Y CB 0.919 39.381 38.460 0.003 0.000 1.200 91 Y HN -0.325 nan 8.280 nan 0.000 0.514 92 V N 4.367 124.353 119.914 0.121 0.000 2.370 92 V HA 0.138 4.258 4.120 -0.000 0.000 0.257 92 V C -0.046 176.075 176.094 0.044 0.000 1.064 92 V CA -0.425 61.920 62.300 0.075 0.000 0.975 92 V CB -0.382 31.473 31.823 0.054 0.000 1.067 92 V HN 0.145 nan 8.190 nan 0.000 0.485 93 R N 3.748 124.276 120.500 0.046 0.000 2.368 93 R HA 0.767 5.107 4.340 -0.000 0.000 0.302 93 R C 0.464 176.777 176.300 0.022 0.000 1.002 93 R CA 0.121 56.239 56.100 0.030 0.000 0.929 93 R CB 1.486 31.806 30.300 0.034 0.000 1.073 93 R HN 0.969 nan 8.270 nan 0.000 0.464 94 G N 2.033 110.842 108.800 0.014 0.000 2.406 94 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.680 94 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.680 94 G C -0.435 174.470 174.900 0.009 0.000 1.338 94 G CA -0.664 44.443 45.100 0.011 0.000 0.941 94 G HN 0.396 nan 8.290 nan 0.000 0.633 95 D N 0.149 120.553 120.400 0.007 0.000 2.106 95 D HA 0.141 4.780 4.640 -0.000 0.000 0.203 95 D C 2.818 179.123 176.300 0.009 0.000 0.977 95 D CA 2.087 56.091 54.000 0.006 0.000 0.844 95 D CB -0.473 40.330 40.800 0.005 0.000 1.002 95 D HN 0.814 nan 8.370 nan 0.000 0.461 96 A N 0.396 123.222 122.820 0.010 0.000 1.969 96 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 96 A C 2.339 179.932 177.584 0.014 0.000 1.169 96 A CA 0.860 52.904 52.037 0.012 0.000 0.635 96 A CB -0.685 18.321 19.000 0.011 0.000 0.810 96 A HN 0.171 nan 8.150 nan 0.000 0.445 97 L N -1.380 119.852 121.223 0.015 0.000 2.044 97 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 97 L C 2.832 179.714 176.870 0.020 0.000 1.075 97 L CA 1.614 56.465 54.840 0.019 0.000 0.747 97 L CB -0.376 41.696 42.059 0.020 0.000 0.903 97 L HN 0.485 nan 8.230 nan 0.000 0.435 98 Q N 0.617 120.427 119.800 0.017 0.000 2.096 98 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 98 Q C 2.133 178.142 176.000 0.015 0.000 0.982 98 Q CA 1.965 57.777 55.803 0.014 0.000 0.850 98 Q CB -0.108 28.634 28.738 0.006 0.000 0.901 98 Q HN 0.227 nan 8.270 nan 0.000 0.422 99 K N -1.044 119.365 120.400 0.016 0.000 2.057 99 K HA -0.097 4.222 4.320 -0.000 0.000 0.206 99 K C 1.899 178.515 176.600 0.027 0.000 1.050 99 K CA 1.124 57.423 56.287 0.020 0.000 0.935 99 K CB -0.275 32.235 32.500 0.017 0.000 0.715 99 K HN 0.283 nan 8.250 nan 0.000 0.439 100 A N 1.056 123.891 122.820 0.026 0.000 1.873 100 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 100 A C 2.322 179.928 177.584 0.036 0.000 1.186 100 A CA 1.774 53.828 52.037 0.030 0.000 0.616 100 A CB -0.808 18.206 19.000 0.025 0.000 0.823 100 A HN 0.455 nan 8.150 nan 0.000 0.442 101 A N -0.374 122.466 122.820 0.034 0.000 1.902 101 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 101 A C 2.116 179.728 177.584 0.046 0.000 1.181 101 A CA 1.826 53.886 52.037 0.038 0.000 0.623 101 A CB -0.401 18.620 19.000 0.035 0.000 0.818 101 A HN 0.339 nan 8.150 nan 0.000 0.443 102 K N -0.168 120.258 120.400 0.042 0.000 2.063 102 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 102 K C 2.246 178.897 176.600 0.086 0.000 1.048 102 K CA 1.446 57.766 56.287 0.055 0.000 0.928 102 K CB -0.713 31.812 32.500 0.042 0.000 0.713 102 K HN 0.473 nan 8.250 nan 0.000 0.442 103 A N 0.665 123.528 122.820 0.071 0.000 1.930 103 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 103 A C 2.444 180.081 177.584 0.088 0.000 1.175 103 A CA 1.926 54.009 52.037 0.077 0.000 0.627 103 A CB -0.863 18.171 19.000 0.057 0.000 0.815 103 A HN 0.389 nan 8.150 nan 0.000 0.443 104 G N -0.148 108.698 108.800 0.076 0.000 2.402 104 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 104 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 104 G C 1.476 176.437 174.900 0.101 0.000 1.162 104 G CA 1.175 46.320 45.100 0.075 0.000 0.777 104 G HN 0.495 nan 8.290 nan 0.000 0.539 105 L N 0.113 121.404 121.223 0.113 0.000 2.093 105 L HA 0.141 4.481 4.340 -0.000 0.000 0.208 105 L C 2.482 179.503 176.870 0.252 0.000 1.085 105 L CA 1.340 56.273 54.840 0.155 0.000 0.755 105 L CB -0.529 41.593 42.059 0.105 0.000 0.904 105 L HN 0.172 nan 8.230 nan 0.000 0.435 106 L N -0.133 121.240 121.223 0.250 0.000 2.046 106 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 106 L C 2.482 179.417 176.870 0.109 0.000 1.077 106 L CA 2.073 57.028 54.840 0.192 0.000 0.747 106 L CB -1.030 41.114 42.059 0.143 0.000 0.896 106 L HN 0.305 nan 8.230 nan 0.000 0.432 107 A N -0.742 122.169 122.820 0.151 0.000 1.855 107 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 107 A C 2.330 180.116 177.584 0.337 0.000 1.191 107 A CA 1.857 54.032 52.037 0.230 0.000 0.613 107 A CB -1.029 18.112 19.000 0.235 0.000 0.829 107 A HN 0.482 nan 8.150 nan 0.000 0.442 108 L N 0.517 121.877 121.223 0.229 0.000 2.042 108 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 108 L C 2.866 179.863 176.870 0.211 0.000 1.076 108 L CA 2.267 57.224 54.840 0.194 0.000 0.749 108 L CB -0.229 41.896 42.059 0.110 0.000 0.893 108 L HN 0.563 nan 8.230 nan 0.000 0.432 109 S N -0.787 115.018 115.700 0.175 0.000 2.414 109 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 109 S C 2.077 176.727 174.600 0.083 0.000 1.022 109 S CA 0.540 58.814 58.200 0.123 0.000 0.958 109 S CB -0.527 62.743 63.200 0.118 0.000 0.797 109 S HN 0.456 nan 8.310 nan 0.000 0.493 110 A N 1.011 123.862 122.820 0.051 0.000 1.930 110 A HA 0.160 4.479 4.320 -0.000 0.000 0.217 110 A C 1.892 179.507 177.584 0.052 0.000 1.175 110 A CA 1.104 53.153 52.037 0.019 0.000 0.627 110 A CB -1.089 17.875 19.000 -0.061 0.000 0.815 110 A HN 0.524 nan 8.150 nan 0.000 0.443 111 F N 0.747 120.729 119.950 0.053 0.000 2.171 111 F HA -0.153 4.373 4.527 -0.000 0.000 0.300 111 F C 2.741 178.574 175.800 0.055 0.000 1.090 111 F CA 1.972 59.998 58.000 0.044 0.000 1.293 111 F CB -0.431 38.584 39.000 0.026 0.000 1.013 111 F HN 0.172 nan 8.300 nan 0.000 0.486 112 T N -0.198 114.507 114.554 0.253 0.000 2.777 112 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 112 T C 1.703 176.508 174.700 0.175 0.000 1.040 112 T CA 1.299 63.506 62.100 0.178 0.000 1.141 112 T CB -0.647 68.309 68.868 0.147 0.000 0.868 112 T HN 0.225 nan 8.240 nan 0.000 0.444 113 F N 2.165 122.138 119.950 0.038 0.000 2.186 113 F HA 0.130 4.657 4.527 -0.000 0.000 0.299 113 F C 2.392 178.225 175.800 0.055 0.000 1.090 113 F CA 0.679 58.696 58.000 0.027 0.000 1.307 113 F CB -0.576 38.411 39.000 -0.022 0.000 1.019 113 F HN 0.132 nan 8.300 nan 0.000 0.489 114 A N 0.132 122.945 122.820 -0.012 0.000 1.930 114 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 114 A C 2.479 180.062 177.584 -0.001 0.000 1.175 114 A CA 1.463 53.450 52.037 -0.083 0.000 0.627 114 A CB -1.723 17.231 19.000 -0.076 0.000 0.815 114 A HN 0.475 nan 8.150 nan 0.000 0.443 115 G N -0.217 108.622 108.800 0.066 0.000 2.408 115 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 115 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 115 G C 1.531 176.531 174.900 0.166 0.000 1.150 115 G CA 0.981 46.162 45.100 0.134 0.000 0.776 115 G HN 0.429 nan 8.290 nan 0.000 0.542 116 L N -0.050 121.209 121.223 0.060 0.000 2.109 116 L HA -0.046 4.293 4.340 -0.000 0.000 0.207 116 L C 2.955 179.859 176.870 0.058 0.000 1.086 116 L CA 0.496 55.370 54.840 0.057 0.000 0.760 116 L CB -0.460 41.599 42.059 -0.000 0.000 0.910 116 L HN 0.223 nan 8.230 nan 0.000 0.437 117 C N -1.163 118.091 119.300 -0.077 0.000 2.440 117 C HA -0.205 4.255 4.460 -0.000 0.000 0.278 117 C C 2.754 177.851 174.990 0.178 0.000 1.295 117 C CA 0.392 59.410 59.018 0.001 0.000 1.738 117 C CB -0.722 26.885 27.740 -0.222 0.000 1.987 117 C HN 0.537 nan 8.230 nan 0.000 0.492 118 Y N 0.346 120.706 120.300 0.099 0.000 2.181 118 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 118 Y C 2.185 178.234 175.900 0.247 0.000 1.146 118 Y CA 1.752 59.978 58.100 0.211 0.000 1.164 118 Y CB -0.674 37.890 38.460 0.174 0.000 0.982 118 Y HN 0.331 nan 8.280 nan 0.000 0.515 119 F N 1.224 121.224 119.950 0.083 0.000 2.171 119 F HA -0.219 4.307 4.527 -0.000 0.000 0.300 119 F C 1.967 177.701 175.800 -0.110 0.000 1.090 119 F CA 1.913 59.900 58.000 -0.021 0.000 1.293 119 F CB -0.483 38.538 39.000 0.034 0.000 1.013 119 F HN 0.076 nan 8.300 nan 0.000 0.486 120 N N -0.971 117.683 118.700 -0.076 0.000 2.270 120 N HA -0.198 4.542 4.740 -0.000 0.000 0.181 120 N C 1.683 177.069 175.510 -0.206 0.000 1.016 120 N CA 1.282 54.169 53.050 -0.272 0.000 0.870 120 N CB -0.710 37.433 38.487 -0.573 0.000 0.979 120 N HN 0.409 nan 8.380 nan 0.000 0.431 121 Y N 0.532 120.698 120.300 -0.223 0.000 2.347 121 Y HA 0.036 4.586 4.550 -0.000 0.000 0.294 121 Y C 1.692 177.282 175.900 -0.516 0.000 1.117 121 Y CA 1.296 59.233 58.100 -0.272 0.000 1.184 121 Y CB 0.100 38.437 38.460 -0.206 0.000 1.047 121 Y HN 0.147 nan 8.280 nan 0.000 0.546 122 H N -1.103 117.736 119.070 -0.386 0.000 2.672 122 H HA 0.246 4.802 4.556 -0.000 0.000 0.277 122 H C -0.353 174.698 175.328 -0.462 0.000 1.074 122 H CA 0.283 56.037 56.048 -0.491 0.000 1.173 122 H CB 0.698 30.027 29.762 -0.722 0.000 1.558 122 H HN 0.282 nan 8.280 nan 0.000 0.539 123 D N -1.156 118.976 120.400 -0.447 0.000 2.958 123 D HA 0.096 4.736 4.640 -0.000 0.000 0.306 123 D C 1.528 177.475 176.300 -0.587 0.000 1.226 123 D CA -0.450 53.237 54.000 -0.523 0.000 1.032 123 D CB 1.480 41.854 40.800 -0.710 0.000 1.400 123 D HN -0.189 nan 8.370 nan 0.000 0.587 124 V N 0.008 119.554 119.914 -0.613 0.000 2.568 124 V HA 0.172 4.291 4.120 -0.000 0.000 0.253 124 V C 1.250 177.123 176.094 -0.369 0.000 1.072 124 V CA 1.271 63.342 62.300 -0.381 0.000 1.084 124 V CB -1.507 30.198 31.823 -0.198 0.000 0.676 124 V HN 0.861 nan 8.190 nan 0.000 0.469 125 G N 0.344 108.783 108.800 -0.602 0.000 3.019 125 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 125 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 125 G C 0.220 175.170 174.900 0.083 0.000 1.056 125 G CA -0.168 44.774 45.100 -0.262 0.000 0.774 125 G HN 0.712 nan 8.290 nan 0.000 0.583 126 I N -0.391 120.348 120.570 0.282 0.000 2.181 126 I HA -0.278 3.892 4.170 -0.000 0.000 0.247 126 I C 2.716 178.900 176.117 0.112 0.000 1.081 126 I CA 2.068 63.524 61.300 0.260 0.000 1.340 126 I CB -1.240 36.825 38.000 0.109 0.000 1.036 126 I HN 0.545 nan 8.210 nan 0.000 0.417 127 C N 1.110 120.433 119.300 0.038 0.000 2.413 127 C HA -0.199 4.261 4.460 -0.000 0.000 0.278 127 C C 2.951 177.952 174.990 0.018 0.000 1.224 127 C CA 1.865 60.887 59.018 0.008 0.000 1.732 127 C CB -0.991 26.736 27.740 -0.021 0.000 2.050 127 C HN 0.576 nan 8.230 nan 0.000 0.463 128 K N 1.022 121.429 120.400 0.011 0.000 2.147 128 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 128 K C 1.945 178.583 176.600 0.063 0.000 1.049 128 K CA 1.555 57.851 56.287 0.015 0.000 0.936 128 K CB -0.395 32.090 32.500 -0.024 0.000 0.722 128 K HN 0.415 nan 8.250 nan 0.000 0.446 129 A N -0.034 122.858 122.820 0.120 0.000 1.933 129 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 129 A C 2.234 179.905 177.584 0.145 0.000 1.175 129 A CA 1.743 53.896 52.037 0.194 0.000 0.628 129 A CB -0.648 18.592 19.000 0.399 0.000 0.814 129 A HN 0.131 nan 8.150 nan 0.000 0.444 130 V N -0.264 119.711 119.914 0.101 0.000 2.358 130 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 130 V C 3.046 179.214 176.094 0.122 0.000 1.047 130 V CA 1.807 64.150 62.300 0.072 0.000 1.035 130 V CB -1.154 30.651 31.823 -0.031 0.000 0.658 130 V HN 0.609 nan 8.190 nan 0.000 0.452 131 A N -0.584 122.293 122.820 0.094 0.000 1.933 131 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 131 A C 2.244 179.920 177.584 0.155 0.000 1.175 131 A CA 2.226 54.334 52.037 0.118 0.000 0.628 131 A CB -0.443 18.593 19.000 0.060 0.000 0.814 131 A HN 0.500 nan 8.150 nan 0.000 0.444 132 M N -1.486 118.190 119.600 0.127 0.000 2.123 132 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 132 M C 2.192 178.576 176.300 0.141 0.000 1.069 132 M CA 1.343 56.711 55.300 0.113 0.000 1.133 132 M CB -0.388 32.266 32.600 0.090 0.000 1.356 132 M HN 0.444 nan 8.290 nan 0.000 0.415 133 L N -0.270 121.061 121.223 0.180 0.000 2.131 133 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 133 L C 1.994 179.012 176.870 0.247 0.000 1.092 133 L CA 1.837 56.796 54.840 0.199 0.000 0.759 133 L CB -0.562 41.637 42.059 0.234 0.000 0.903 133 L HN 0.406 nan 8.230 nan 0.000 0.435 134 W N 1.052 122.370 121.300 0.031 0.000 2.441 134 W HA -0.100 4.560 4.660 -0.000 0.000 0.302 134 W C 1.421 177.955 176.519 0.026 0.000 1.191 134 W CA 0.973 58.336 57.345 0.030 0.000 1.327 134 W CB 0.101 29.586 29.460 0.040 0.000 1.128 134 W HN 0.217 nan 8.180 nan 0.000 0.522 135 K N 0.945 121.451 120.400 0.178 0.000 3.277 135 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 135 K C -0.195 176.415 176.600 0.018 0.000 1.182 135 K CA 0.068 56.397 56.287 0.070 0.000 1.219 135 K CB -0.455 32.102 32.500 0.094 0.000 1.373 135 K HN 0.130 nan 8.250 nan 0.000 0.392 136 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 54.821 54.840 -0.032 0.000 0.813 136 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502