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 1yq4_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSKAASLHWT SERAVSALLL GLLPAAYLYP GPAVDYSLAA ALTLHGHWGL DATA SEQUENCE GQVITDYVHG DTPIKVANTG LYVLSAITFT GLCYFNYYDV GICKAVAMLW DATA SEQUENCE SI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 S N 1.401 117.099 115.700 -0.003 0.000 2.423 3 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 3 S C 1.026 175.621 174.600 -0.008 0.000 1.014 3 S CA 1.158 59.353 58.200 -0.007 0.000 0.965 3 S CB -0.351 62.844 63.200 -0.008 0.000 0.785 3 S HN 0.662 nan 8.310 nan 0.000 0.495 4 K N 1.209 121.607 120.400 -0.003 0.000 2.500 4 K HA 0.445 4.765 4.320 -0.000 0.000 0.206 4 K C 1.717 178.321 176.600 0.007 0.000 1.034 4 K CA 0.302 56.588 56.287 -0.001 0.000 1.179 4 K CB 0.021 32.523 32.500 0.004 0.000 0.884 4 K HN 0.427 nan 8.250 nan 0.000 0.493 5 A N 1.623 124.443 122.820 0.001 0.000 1.892 5 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 5 A C 2.381 179.970 177.584 0.009 0.000 1.188 5 A CA 2.200 54.236 52.037 -0.001 0.000 0.631 5 A CB -0.518 18.469 19.000 -0.020 0.000 0.822 5 A HN 0.392 nan 8.150 nan 0.000 0.447 6 A N 0.072 122.892 122.820 0.000 0.000 1.902 6 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 6 A C 2.495 180.120 177.584 0.069 0.000 1.181 6 A CA 2.475 54.524 52.037 0.019 0.000 0.623 6 A CB -0.939 18.056 19.000 -0.009 0.000 0.818 6 A HN 1.039 nan 8.150 nan 0.000 0.443 7 S N -0.209 115.514 115.700 0.038 0.000 2.436 7 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 7 S C 1.790 176.469 174.600 0.133 0.000 1.014 7 S CA 1.085 59.322 58.200 0.063 0.000 0.950 7 S CB -0.604 62.590 63.200 -0.010 0.000 0.784 7 S HN 0.438 nan 8.310 nan 0.000 0.504 8 L N 0.603 121.878 121.223 0.086 0.000 2.093 8 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 8 L C 2.872 179.772 176.870 0.050 0.000 1.085 8 L CA 1.763 56.646 54.840 0.072 0.000 0.755 8 L CB -0.744 41.345 42.059 0.051 0.000 0.904 8 L HN 0.379 nan 8.230 nan 0.000 0.435 9 H N -0.844 118.172 119.070 -0.090 0.000 2.326 9 H HA -0.262 4.293 4.556 -0.000 0.000 0.301 9 H C 1.980 177.161 175.328 -0.245 0.000 1.081 9 H CA 1.938 57.820 56.048 -0.277 0.000 1.334 9 H CB -0.351 29.235 29.762 -0.293 0.000 1.385 9 H HN 0.362 nan 8.280 nan 0.000 0.504 10 W N 1.246 122.393 121.300 -0.256 0.000 2.318 10 W HA -0.243 4.417 4.660 -0.000 0.000 0.313 10 W C 2.291 178.678 176.519 -0.220 0.000 1.221 10 W CA 2.738 59.931 57.345 -0.252 0.000 1.266 10 W CB -0.675 28.714 29.460 -0.117 0.000 1.150 10 W HN 0.133 nan 8.180 nan 0.000 0.496 11 T N 0.075 114.682 114.554 0.088 0.000 2.643 11 T HA -0.244 4.106 4.350 -0.000 0.000 0.264 11 T C 1.914 176.498 174.700 -0.193 0.000 1.045 11 T CA 2.293 64.366 62.100 -0.045 0.000 1.155 11 T CB -0.941 68.002 68.868 0.125 0.000 0.863 11 T HN 0.125 nan 8.240 nan 0.000 0.420 12 S N 1.114 116.716 115.700 -0.163 0.000 2.380 12 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 12 S C 2.062 176.593 174.600 -0.115 0.000 1.043 12 S CA 1.380 59.513 58.200 -0.111 0.000 1.038 12 S CB -0.413 62.707 63.200 -0.134 0.000 0.872 12 S HN 0.562 nan 8.310 nan 0.000 0.456 13 E N 0.425 120.357 120.200 -0.447 0.000 2.058 13 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 13 E C 2.426 178.942 176.600 -0.139 0.000 0.997 13 E CA 1.143 57.386 56.400 -0.263 0.000 0.801 13 E CB -0.121 29.250 29.700 -0.548 0.000 0.746 13 E HN 0.284 nan 8.360 nan 0.000 0.450 14 R N 0.303 120.587 120.500 -0.359 0.000 2.092 14 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 14 R C 2.204 178.413 176.300 -0.152 0.000 1.119 14 R CA 1.220 57.127 56.100 -0.321 0.000 0.970 14 R CB -0.331 29.630 30.300 -0.564 0.000 0.864 14 R HN 0.145 nan 8.270 nan 0.000 0.440 15 A N -0.016 122.737 122.820 -0.112 0.000 1.933 15 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 15 A C 2.196 179.778 177.584 -0.003 0.000 1.175 15 A CA 1.512 53.524 52.037 -0.041 0.000 0.628 15 A CB -0.424 18.571 19.000 -0.008 0.000 0.814 15 A HN 0.149 nan 8.150 nan 0.000 0.444 16 V N -0.497 119.450 119.914 0.056 0.000 2.488 16 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 16 V C 2.701 178.779 176.094 -0.027 0.000 1.046 16 V CA 2.012 64.350 62.300 0.063 0.000 1.053 16 V CB -0.507 31.426 31.823 0.183 0.000 0.679 16 V HN 0.543 nan 8.190 nan 0.000 0.458 17 S N 0.736 116.420 115.700 -0.027 0.000 2.368 17 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 17 S C 2.247 176.765 174.600 -0.136 0.000 1.030 17 S CA 1.408 59.510 58.200 -0.163 0.000 0.999 17 S CB -0.482 62.689 63.200 -0.048 0.000 0.844 17 S HN 0.635 nan 8.310 nan 0.000 0.459 18 A N 0.931 123.699 122.820 -0.086 0.000 2.024 18 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 18 A C 2.102 179.646 177.584 -0.066 0.000 1.164 18 A CA 1.128 53.123 52.037 -0.070 0.000 0.643 18 A CB -0.574 18.393 19.000 -0.056 0.000 0.806 18 A HN 0.411 nan 8.150 nan 0.000 0.451 19 L N -1.125 120.058 121.223 -0.065 0.000 2.005 19 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 19 L C 2.302 179.127 176.870 -0.075 0.000 1.072 19 L CA 1.592 56.398 54.840 -0.057 0.000 0.744 19 L CB -0.351 41.682 42.059 -0.043 0.000 0.895 19 L HN 0.388 nan 8.230 nan 0.000 0.433 20 L N -1.059 120.093 121.223 -0.118 0.000 2.131 20 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 20 L C 2.193 178.991 176.870 -0.120 0.000 1.092 20 L CA 1.566 56.319 54.840 -0.144 0.000 0.759 20 L CB -0.718 41.179 42.059 -0.271 0.000 0.903 20 L HN 0.307 nan 8.230 nan 0.000 0.435 21 L N -0.144 121.009 121.223 -0.116 0.000 2.017 21 L HA -0.003 4.336 4.340 -0.000 0.000 0.208 21 L C 2.371 179.208 176.870 -0.057 0.000 1.073 21 L CA 2.146 56.935 54.840 -0.085 0.000 0.745 21 L CB -1.515 40.500 42.059 -0.074 0.000 0.894 21 L HN 0.298 nan 8.230 nan 0.000 0.432 22 G N -0.749 108.022 108.800 -0.049 0.000 2.448 22 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 22 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 22 G C 1.583 176.469 174.900 -0.023 0.000 1.127 22 G CA 0.881 45.962 45.100 -0.032 0.000 0.766 22 G HN 0.441 nan 8.290 nan 0.000 0.552 23 L N 0.027 121.231 121.223 -0.031 0.000 2.376 23 L HA 0.106 4.446 4.340 -0.000 0.000 0.219 23 L C 2.691 179.559 176.870 -0.003 0.000 1.133 23 L CA 0.003 54.834 54.840 -0.015 0.000 0.816 23 L CB -0.208 41.838 42.059 -0.021 0.000 0.933 23 L HN 0.204 nan 8.230 nan 0.000 0.449 24 L N 0.376 121.588 121.223 -0.019 0.000 2.027 24 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 24 L C 0.070 176.954 176.870 0.024 0.000 1.074 24 L CA 1.420 56.249 54.840 -0.019 0.000 0.745 24 L CB -1.777 40.252 42.059 -0.050 0.000 0.898 24 L HN 0.267 nan 8.230 nan 0.000 0.433 25 P HA -0.103 nan 4.420 nan 0.000 0.218 25 P C 1.345 178.745 177.300 0.167 0.000 1.152 25 P CA 1.572 64.733 63.100 0.102 0.000 0.826 25 P CB 0.114 31.858 31.700 0.073 0.000 0.790 26 A N 0.666 123.554 122.820 0.113 0.000 2.019 26 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 26 A C 2.406 180.091 177.584 0.167 0.000 1.164 26 A CA 1.785 53.903 52.037 0.135 0.000 0.644 26 A CB -1.336 17.678 19.000 0.023 0.000 0.805 26 A HN 0.245 nan 8.150 nan 0.000 0.449 27 A N -2.242 120.650 122.820 0.120 0.000 2.067 27 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 27 A C 1.907 179.571 177.584 0.133 0.000 1.156 27 A CA 1.298 53.396 52.037 0.102 0.000 0.683 27 A CB -0.471 18.563 19.000 0.056 0.000 0.808 27 A HN 0.718 nan 8.150 nan 0.000 0.455 28 Y N -0.659 119.652 120.300 0.018 0.000 2.497 28 Y HA 0.336 4.886 4.550 -0.000 0.000 0.265 28 Y C 1.393 177.287 175.900 -0.009 0.000 1.111 28 Y CA 0.557 58.650 58.100 -0.011 0.000 1.288 28 Y CB 0.223 38.662 38.460 -0.034 0.000 1.082 28 Y HN 0.145 nan 8.280 nan 0.000 0.536 29 L N -1.262 119.961 121.223 -0.001 0.000 2.575 29 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 29 L C -0.449 176.191 176.870 -0.383 0.000 1.075 29 L CA 0.302 55.025 54.840 -0.196 0.000 0.867 29 L CB 0.381 42.474 42.059 0.058 0.000 1.097 29 L HN 0.054 nan 8.230 nan 0.000 0.485 30 Y N -0.031 120.235 120.300 -0.057 0.000 2.624 30 Y HA 0.283 4.833 4.550 -0.000 0.000 0.302 30 Y C -2.282 173.601 175.900 -0.028 0.000 0.939 30 Y CA -2.881 55.195 58.100 -0.041 0.000 1.116 30 Y CB -0.354 38.094 38.460 -0.019 0.000 1.173 30 Y HN -0.053 nan 8.280 nan 0.000 0.631 31 P HA 0.379 nan 4.420 nan 0.000 0.266 31 P C 0.534 177.859 177.300 0.043 0.000 1.195 31 P CA 0.945 64.072 63.100 0.044 0.000 0.768 31 P CB 1.790 33.492 31.700 0.003 0.000 0.838 32 G N 2.711 111.538 108.800 0.046 0.000 2.341 32 G HA2 0.166 4.125 3.960 -0.000 0.000 0.293 32 G HA3 0.166 4.125 3.960 -0.000 0.000 0.293 32 G C -2.715 172.222 174.900 0.062 0.000 1.298 32 G CA -0.539 44.587 45.100 0.043 0.000 0.868 32 G HN 0.213 nan 8.290 nan 0.000 0.540 33 P HA -0.203 nan 4.420 nan 0.000 0.212 33 P C 2.185 179.636 177.300 0.252 0.000 1.174 33 P CA 3.117 66.328 63.100 0.185 0.000 0.934 33 P CB -0.360 31.456 31.700 0.193 0.000 0.791 34 A N -0.391 122.537 122.820 0.179 0.000 1.929 34 A HA -0.235 4.084 4.320 -0.000 0.000 0.221 34 A C 2.630 180.298 177.584 0.139 0.000 1.211 34 A CA 3.001 55.128 52.037 0.149 0.000 0.657 34 A CB -1.806 17.242 19.000 0.079 0.000 0.827 34 A HN 0.169 nan 8.150 nan 0.000 0.462 35 V N -0.076 119.897 119.914 0.098 0.000 2.407 35 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 35 V C 2.165 178.293 176.094 0.056 0.000 1.041 35 V CA 2.068 64.409 62.300 0.069 0.000 1.040 35 V CB -0.687 31.173 31.823 0.062 0.000 0.671 35 V HN 0.519 nan 8.190 nan 0.000 0.455 36 D N -0.807 119.612 120.400 0.030 0.000 2.149 36 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 36 D C 1.976 178.192 176.300 -0.141 0.000 0.990 36 D CA 1.658 55.616 54.000 -0.071 0.000 0.839 36 D CB -0.092 40.615 40.800 -0.155 0.000 0.948 36 D HN 0.546 nan 8.370 nan 0.000 0.460 37 Y N 0.659 121.005 120.300 0.076 0.000 2.314 37 Y HA -0.016 4.534 4.550 -0.000 0.000 0.294 37 Y C 2.740 178.707 175.900 0.112 0.000 1.119 37 Y CA 0.606 58.767 58.100 0.102 0.000 1.179 37 Y CB -0.197 38.318 38.460 0.092 0.000 1.025 37 Y HN -0.147 nan 8.280 nan 0.000 0.541 38 S N 0.122 115.936 115.700 0.190 0.000 2.382 38 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 38 S C 2.042 176.685 174.600 0.073 0.000 1.027 38 S CA 1.073 59.340 58.200 0.113 0.000 0.991 38 S CB -0.468 62.773 63.200 0.068 0.000 0.823 38 S HN 0.356 nan 8.310 nan 0.000 0.469 39 L N 0.687 121.943 121.223 0.055 0.000 2.109 39 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 39 L C 2.703 179.605 176.870 0.053 0.000 1.086 39 L CA 0.996 55.851 54.840 0.025 0.000 0.760 39 L CB -0.600 41.461 42.059 0.004 0.000 0.910 39 L HN 0.329 nan 8.230 nan 0.000 0.437 40 A N 0.045 122.927 122.820 0.103 0.000 1.877 40 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 40 A C 2.504 180.272 177.584 0.307 0.000 1.186 40 A CA 1.744 53.904 52.037 0.204 0.000 0.620 40 A CB -0.704 18.424 19.000 0.214 0.000 0.822 40 A HN 0.398 nan 8.150 nan 0.000 0.443 41 A N -0.142 122.835 122.820 0.261 0.000 1.858 41 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 41 A C 2.560 180.077 177.584 -0.112 0.000 1.190 41 A CA 2.347 54.370 52.037 -0.023 0.000 0.617 41 A CB -1.209 17.783 19.000 -0.013 0.000 0.827 41 A HN 1.097 nan 8.150 nan 0.000 0.443 42 A N -0.331 122.460 122.820 -0.048 0.000 1.877 42 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 42 A C 2.186 179.736 177.584 -0.056 0.000 1.186 42 A CA 1.588 53.581 52.037 -0.073 0.000 0.620 42 A CB -0.697 18.269 19.000 -0.055 0.000 0.822 42 A HN 0.476 nan 8.150 nan 0.000 0.443 43 L N -0.849 120.364 121.223 -0.017 0.000 2.131 43 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 43 L C 2.734 179.609 176.870 0.008 0.000 1.092 43 L CA 1.632 56.478 54.840 0.011 0.000 0.759 43 L CB -0.764 41.306 42.059 0.018 0.000 0.903 43 L HN 0.356 nan 8.230 nan 0.000 0.435 44 T N -0.059 114.479 114.554 -0.027 0.000 2.770 44 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 44 T C 1.823 176.417 174.700 -0.177 0.000 1.039 44 T CA 0.985 63.041 62.100 -0.073 0.000 1.142 44 T CB -0.163 68.656 68.868 -0.081 0.000 0.868 44 T HN 0.065 nan 8.240 nan 0.000 0.435 45 L N 0.780 121.823 121.223 -0.301 0.000 1.989 45 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 45 L C 2.329 178.946 176.870 -0.422 0.000 1.071 45 L CA 2.053 56.569 54.840 -0.539 0.000 0.749 45 L CB -0.869 40.789 42.059 -0.668 0.000 0.890 45 L HN 0.346 nan 8.230 nan 0.000 0.431 46 H N -0.957 117.954 119.070 -0.266 0.000 2.319 46 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 46 H C 2.014 177.331 175.328 -0.018 0.000 1.092 46 H CA 2.023 58.025 56.048 -0.076 0.000 1.302 46 H CB -0.622 29.112 29.762 -0.045 0.000 1.373 46 H HN 0.408 nan 8.280 nan 0.000 0.497 47 G N -1.821 106.996 108.800 0.029 0.000 2.471 47 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 47 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 47 G C 1.569 176.468 174.900 -0.002 0.000 1.125 47 G CA 1.053 46.144 45.100 -0.015 0.000 0.775 47 G HN 0.545 nan 8.290 nan 0.000 0.548 48 H N -0.865 118.126 119.070 -0.131 0.000 2.294 48 H HA -0.008 4.548 4.556 -0.000 0.000 0.306 48 H C 2.229 177.595 175.328 0.063 0.000 1.065 48 H CA 1.354 57.341 56.048 -0.102 0.000 1.343 48 H CB -0.248 29.368 29.762 -0.244 0.000 1.396 48 H HN 0.271 nan 8.280 nan 0.000 0.506 49 W N 0.978 122.225 121.300 -0.090 0.000 2.321 49 W HA -0.064 4.596 4.660 -0.000 0.000 0.306 49 W C 2.722 179.145 176.519 -0.160 0.000 1.217 49 W CA 1.537 58.817 57.345 -0.109 0.000 1.257 49 W CB -1.326 28.106 29.460 -0.046 0.000 1.145 49 W HN 0.446 nan 8.180 nan 0.000 0.509 50 G N 0.165 108.978 108.800 0.023 0.000 2.421 50 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.216 50 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.216 50 G C 1.665 176.526 174.900 -0.064 0.000 1.171 50 G CA 0.869 45.913 45.100 -0.093 0.000 0.775 50 G HN 0.188 nan 8.290 nan 0.000 0.543 51 L N 0.852 122.040 121.223 -0.057 0.000 2.201 51 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 51 L C 3.072 179.904 176.870 -0.062 0.000 1.105 51 L CA 0.753 55.568 54.840 -0.042 0.000 0.775 51 L CB -0.472 41.579 42.059 -0.013 0.000 0.913 51 L HN 0.357 nan 8.230 nan 0.000 0.440 52 G N -1.122 107.623 108.800 -0.091 0.000 2.422 52 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 52 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 52 G C 1.514 176.373 174.900 -0.069 0.000 1.140 52 G CA 0.096 45.144 45.100 -0.087 0.000 0.775 52 G HN 0.258 nan 8.290 nan 0.000 0.545 53 Q N 0.194 119.959 119.800 -0.059 0.000 2.172 53 Q HA 0.003 4.343 4.340 -0.000 0.000 0.200 53 Q C 2.936 178.838 176.000 -0.163 0.000 0.964 53 Q CA 0.719 56.473 55.803 -0.081 0.000 0.855 53 Q CB -0.424 28.278 28.738 -0.059 0.000 0.918 53 Q HN 0.433 nan 8.270 nan 0.000 0.444 54 V N 1.043 120.865 119.914 -0.154 0.000 2.307 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 54 V C 2.340 178.288 176.094 -0.243 0.000 1.045 54 V CA 1.355 63.520 62.300 -0.224 0.000 1.024 54 V CB -0.518 31.269 31.823 -0.060 0.000 0.651 54 V HN 0.242 nan 8.190 nan 0.000 0.449 55 I N 0.133 120.631 120.570 -0.121 0.000 2.179 55 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 55 I C 2.600 178.619 176.117 -0.164 0.000 1.088 55 I CA 1.915 63.159 61.300 -0.094 0.000 1.357 55 I CB -0.626 37.341 38.000 -0.055 0.000 1.051 55 I HN 0.328 nan 8.210 nan 0.000 0.409 56 T N 0.144 114.602 114.554 -0.160 0.000 2.699 56 T HA -0.210 4.139 4.350 -0.000 0.000 0.268 56 T C 1.454 176.031 174.700 -0.205 0.000 1.036 56 T CA 1.750 63.756 62.100 -0.157 0.000 1.147 56 T CB -0.298 68.504 68.868 -0.109 0.000 0.862 56 T HN 0.308 nan 8.240 nan 0.000 0.446 57 D N -0.043 120.177 120.400 -0.299 0.000 2.103 57 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 57 D C 1.266 177.442 176.300 -0.207 0.000 0.978 57 D CA 1.023 54.819 54.000 -0.341 0.000 0.829 57 D CB -0.147 40.245 40.800 -0.679 0.000 0.981 57 D HN 0.469 nan 8.370 nan 0.000 0.464 58 Y N -0.295 119.975 120.300 -0.051 0.000 2.458 58 Y HA 0.308 4.857 4.550 -0.000 0.000 0.256 58 Y C 0.264 176.061 175.900 -0.172 0.000 1.159 58 Y CA -0.531 57.554 58.100 -0.025 0.000 1.261 58 Y CB 0.190 38.657 38.460 0.012 0.000 1.119 58 Y HN -0.292 nan 8.280 nan 0.000 0.524 59 V N 1.151 120.890 119.914 -0.290 0.000 2.384 59 V HA 0.353 4.473 4.120 -0.000 0.000 0.287 59 V C -0.809 174.923 176.094 -0.604 0.000 1.020 59 V CA -0.878 61.261 62.300 -0.268 0.000 0.850 59 V CB 0.987 32.737 31.823 -0.121 0.000 0.987 59 V HN 0.202 nan 8.190 nan 0.000 0.436 60 H N 1.645 120.743 119.070 0.046 0.000 2.731 60 H HA 0.850 5.406 4.556 -0.000 0.000 0.368 60 H C 0.350 175.692 175.328 0.024 0.000 1.168 60 H CA 0.077 56.143 56.048 0.031 0.000 1.181 60 H CB 2.076 31.858 29.762 0.033 0.000 1.743 60 H HN 1.102 nan 8.280 nan 0.000 0.547 61 G N 1.371 110.248 108.800 0.128 0.000 2.911 61 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 61 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 61 G C 0.063 174.986 174.900 0.038 0.000 1.136 61 G CA -0.298 44.846 45.100 0.072 0.000 0.764 61 G HN 0.645 nan 8.290 nan 0.000 0.626 62 D N 0.631 121.049 120.400 0.030 0.000 2.133 62 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 62 D C 2.469 178.776 176.300 0.011 0.000 0.997 62 D CA 2.101 56.111 54.000 0.016 0.000 0.840 62 D CB 0.089 40.897 40.800 0.014 0.000 0.947 62 D HN 0.487 nan 8.370 nan 0.000 0.452 63 T N 0.765 115.327 114.554 0.014 0.000 2.698 63 T HA -0.052 4.298 4.350 -0.000 0.000 0.260 63 T C -0.869 173.838 174.700 0.012 0.000 1.044 63 T CA 1.045 63.152 62.100 0.012 0.000 1.149 63 T CB -0.851 68.026 68.868 0.014 0.000 0.864 63 T HN 0.063 nan 8.240 nan 0.000 0.419 64 P HA -0.060 nan 4.420 nan 0.000 0.216 64 P C 1.417 178.719 177.300 0.002 0.000 1.157 64 P CA 1.075 64.183 63.100 0.013 0.000 0.880 64 P CB -0.139 31.573 31.700 0.019 0.000 0.791 65 I N -0.787 119.777 120.570 -0.009 0.000 2.099 65 I HA -0.292 3.878 4.170 -0.000 0.000 0.239 65 I C 2.460 178.574 176.117 -0.005 0.000 1.066 65 I CA 1.616 62.902 61.300 -0.023 0.000 1.324 65 I CB -0.549 37.431 38.000 -0.034 0.000 1.037 65 I HN -0.082 nan 8.210 nan 0.000 0.401 66 K N 0.492 120.892 120.400 0.000 0.000 2.059 66 K HA -0.228 4.091 4.320 -0.000 0.000 0.212 66 K C 2.055 178.665 176.600 0.016 0.000 1.050 66 K CA 1.870 58.161 56.287 0.006 0.000 0.927 66 K CB -0.328 32.174 32.500 0.003 0.000 0.714 66 K HN 0.194 nan 8.250 nan 0.000 0.447 67 V N 0.844 120.768 119.914 0.017 0.000 2.237 67 V HA -0.267 3.852 4.120 -0.000 0.000 0.245 67 V C 2.444 178.559 176.094 0.035 0.000 1.046 67 V CA 2.046 64.361 62.300 0.025 0.000 1.007 67 V CB -0.822 31.014 31.823 0.021 0.000 0.638 67 V HN 0.398 nan 8.190 nan 0.000 0.445 68 A N 0.165 123.002 122.820 0.028 0.000 1.892 68 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 68 A C 2.055 179.671 177.584 0.053 0.000 1.188 68 A CA 2.585 54.642 52.037 0.033 0.000 0.631 68 A CB -1.039 17.971 19.000 0.016 0.000 0.822 68 A HN 0.700 nan 8.150 nan 0.000 0.447 69 N N -1.259 117.470 118.700 0.049 0.000 2.166 69 N HA -0.112 4.627 4.740 -0.000 0.000 0.186 69 N C 1.714 177.309 175.510 0.142 0.000 1.019 69 N CA 1.584 54.685 53.050 0.085 0.000 0.856 69 N CB -0.178 38.344 38.487 0.058 0.000 0.993 69 N HN 0.486 nan 8.380 nan 0.000 0.426 70 T N -0.376 114.237 114.554 0.099 0.000 2.643 70 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 70 T C 1.921 176.709 174.700 0.147 0.000 1.045 70 T CA 1.407 63.572 62.100 0.108 0.000 1.155 70 T CB -0.709 68.192 68.868 0.055 0.000 0.863 70 T HN 0.408 nan 8.240 nan 0.000 0.420 71 G N 0.959 109.823 108.800 0.106 0.000 2.498 71 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.219 71 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.219 71 G C 1.495 176.464 174.900 0.116 0.000 1.119 71 G CA 0.551 45.709 45.100 0.098 0.000 0.766 71 G HN 0.396 nan 8.290 nan 0.000 0.552 72 L N -0.776 120.537 121.223 0.150 0.000 2.072 72 L HA 0.181 4.520 4.340 -0.000 0.000 0.205 72 L C 2.386 179.381 176.870 0.208 0.000 1.079 72 L CA 1.296 56.239 54.840 0.171 0.000 0.752 72 L CB -0.767 41.398 42.059 0.176 0.000 0.906 72 L HN 0.269 nan 8.230 nan 0.000 0.436 73 Y N -0.958 119.446 120.300 0.173 0.000 2.315 73 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 73 Y C 2.244 178.148 175.900 0.007 0.000 1.154 73 Y CA 1.897 60.050 58.100 0.088 0.000 1.229 73 Y CB -0.034 38.478 38.460 0.087 0.000 0.980 73 Y HN 0.070 nan 8.280 nan 0.000 0.540 74 V N -0.776 119.224 119.914 0.143 0.000 2.331 74 V HA -0.230 3.890 4.120 -0.000 0.000 0.242 74 V C 2.203 178.306 176.094 0.015 0.000 1.034 74 V CA 1.369 63.720 62.300 0.085 0.000 1.027 74 V CB -0.802 31.077 31.823 0.094 0.000 0.667 74 V HN 0.391 nan 8.190 nan 0.000 0.457 75 L N 0.472 121.710 121.223 0.026 0.000 2.013 75 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 75 L C 2.483 179.337 176.870 -0.026 0.000 1.073 75 L CA 2.486 57.333 54.840 0.012 0.000 0.753 75 L CB -0.767 41.313 42.059 0.035 0.000 0.890 75 L HN 0.307 nan 8.230 nan 0.000 0.432 76 S N -0.297 115.353 115.700 -0.084 0.000 2.355 76 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 76 S C 2.069 176.566 174.600 -0.171 0.000 1.031 76 S CA 1.092 59.185 58.200 -0.178 0.000 0.993 76 S CB -0.685 62.249 63.200 -0.443 0.000 0.859 76 S HN 0.690 nan 8.310 nan 0.000 0.453 77 A N 1.360 124.049 122.820 -0.218 0.000 1.898 77 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 77 A C 2.077 179.671 177.584 0.016 0.000 1.181 77 A CA 1.022 53.007 52.037 -0.086 0.000 0.620 77 A CB -0.679 18.280 19.000 -0.069 0.000 0.819 77 A HN 0.461 nan 8.150 nan 0.000 0.442 78 I N -0.580 119.986 120.570 -0.006 0.000 2.142 78 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 78 I C 2.667 178.788 176.117 0.008 0.000 1.078 78 I CA 1.833 63.134 61.300 0.002 0.000 1.343 78 I CB -0.675 37.322 38.000 -0.004 0.000 1.046 78 I HN 0.265 nan 8.210 nan 0.000 0.405 79 T N 1.001 115.562 114.554 0.011 0.000 2.635 79 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 79 T C 1.697 176.437 174.700 0.066 0.000 1.040 79 T CA 1.807 63.921 62.100 0.024 0.000 1.156 79 T CB -0.509 68.371 68.868 0.021 0.000 0.863 79 T HN 0.271 nan 8.240 nan 0.000 0.430 80 F N 1.887 121.802 119.950 -0.058 0.000 2.161 80 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 80 F C 2.418 178.231 175.800 0.022 0.000 1.089 80 F CA 1.299 59.278 58.000 -0.034 0.000 1.282 80 F CB -0.993 37.963 39.000 -0.073 0.000 1.010 80 F HN 0.083 nan 8.300 nan 0.000 0.485 81 T N -0.223 114.271 114.554 -0.099 0.000 2.701 81 T HA -0.094 4.255 4.350 -0.000 0.000 0.263 81 T C 2.182 176.842 174.700 -0.067 0.000 1.040 81 T CA 1.581 63.599 62.100 -0.138 0.000 1.147 81 T CB -1.180 67.673 68.868 -0.026 0.000 0.865 81 T HN 0.426 nan 8.240 nan 0.000 0.426 82 G N 1.164 109.952 108.800 -0.020 0.000 2.442 82 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 82 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 82 G C 1.516 176.471 174.900 0.091 0.000 1.141 82 G CA 0.438 45.560 45.100 0.037 0.000 0.763 82 G HN 0.430 nan 8.290 nan 0.000 0.554 83 L N -0.112 121.112 121.223 0.002 0.000 2.093 83 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 83 L C 2.910 179.782 176.870 0.004 0.000 1.085 83 L CA 0.618 55.461 54.840 0.005 0.000 0.755 83 L CB -0.371 41.676 42.059 -0.020 0.000 0.904 83 L HN 0.265 nan 8.230 nan 0.000 0.435 84 C N -1.514 117.718 119.300 -0.114 0.000 2.450 84 C HA -0.176 4.283 4.460 -0.000 0.000 0.279 84 C C 2.677 177.773 174.990 0.176 0.000 1.335 84 C CA 0.112 59.101 59.018 -0.048 0.000 1.749 84 C CB -0.695 26.898 27.740 -0.245 0.000 1.963 84 C HN 0.516 nan 8.230 nan 0.000 0.501 85 Y N 0.433 120.798 120.300 0.109 0.000 2.145 85 Y HA -0.216 4.333 4.550 -0.000 0.000 0.286 85 Y C 2.248 178.341 175.900 0.322 0.000 1.145 85 Y CA 1.907 60.154 58.100 0.245 0.000 1.148 85 Y CB -0.690 37.824 38.460 0.089 0.000 0.981 85 Y HN 0.315 nan 8.280 nan 0.000 0.507 86 F N 1.346 121.437 119.950 0.235 0.000 2.126 86 F HA -0.288 4.239 4.527 -0.000 0.000 0.299 86 F C 2.005 177.801 175.800 -0.007 0.000 1.096 86 F CA 2.115 60.190 58.000 0.126 0.000 1.255 86 F CB -0.539 38.508 39.000 0.078 0.000 0.997 86 F HN 0.099 nan 8.300 nan 0.000 0.479 87 N N -1.213 117.530 118.700 0.072 0.000 2.309 87 N HA -0.194 4.546 4.740 -0.000 0.000 0.182 87 N C 1.576 177.041 175.510 -0.076 0.000 1.018 87 N CA 1.233 54.192 53.050 -0.152 0.000 0.876 87 N CB -0.572 37.544 38.487 -0.619 0.000 0.972 87 N HN 0.444 nan 8.380 nan 0.000 0.434 88 Y N -0.593 119.654 120.300 -0.088 0.000 2.301 88 Y HA 0.047 4.597 4.550 -0.000 0.000 0.295 88 Y C 1.174 176.819 175.900 -0.424 0.000 1.126 88 Y CA 1.011 59.004 58.100 -0.179 0.000 1.154 88 Y CB -0.082 38.272 38.460 -0.178 0.000 1.075 88 Y HN -0.047 nan 8.280 nan 0.000 0.534 89 Y N -0.537 119.502 120.300 -0.434 0.000 2.462 89 Y HA 0.142 4.692 4.550 -0.000 0.000 0.261 89 Y C 0.799 176.459 175.900 -0.400 0.000 1.146 89 Y CA 0.114 57.918 58.100 -0.492 0.000 1.283 89 Y CB 0.412 38.390 38.460 -0.804 0.000 1.090 89 Y HN 0.017 nan 8.280 nan 0.000 0.526 90 D N -1.386 118.801 120.400 -0.356 0.000 2.801 90 D HA 0.125 4.765 4.640 -0.000 0.000 0.277 90 D C 1.361 177.326 176.300 -0.559 0.000 1.125 90 D CA 0.200 53.902 54.000 -0.497 0.000 1.102 90 D CB 1.627 41.912 40.800 -0.858 0.000 1.400 90 D HN -0.107 nan 8.370 nan 0.000 0.601 91 V N -1.387 118.167 119.914 -0.600 0.000 2.594 91 V HA 0.265 4.385 4.120 -0.000 0.000 0.253 91 V C 1.129 177.053 176.094 -0.282 0.000 1.069 91 V CA 1.537 63.629 62.300 -0.348 0.000 1.082 91 V CB -1.426 30.295 31.823 -0.171 0.000 0.680 91 V HN 0.886 nan 8.190 nan 0.000 0.469 92 G N -0.700 107.846 108.800 -0.424 0.000 2.662 92 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 92 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 92 G C -0.112 174.992 174.900 0.340 0.000 1.271 92 G CA -0.265 44.824 45.100 -0.019 0.000 0.816 92 G HN 0.346 nan 8.290 nan 0.000 0.608 93 I N 0.096 120.823 120.570 0.262 0.000 2.127 93 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 93 I C 3.124 179.308 176.117 0.113 0.000 1.075 93 I CA 2.243 63.643 61.300 0.166 0.000 1.334 93 I CB -0.680 37.338 38.000 0.031 0.000 1.040 93 I HN 0.680 nan 8.210 nan 0.000 0.405 94 C N 0.609 119.951 119.300 0.069 0.000 2.418 94 C HA -0.196 4.263 4.460 -0.000 0.000 0.280 94 C C 2.865 177.896 174.990 0.068 0.000 1.223 94 C CA 1.095 60.144 59.018 0.052 0.000 1.736 94 C CB -0.905 26.858 27.740 0.037 0.000 2.056 94 C HN 0.426 nan 8.230 nan 0.000 0.459 95 K N 1.596 122.034 120.400 0.063 0.000 2.127 95 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 95 K C 1.955 178.619 176.600 0.107 0.000 1.047 95 K CA 2.056 58.379 56.287 0.061 0.000 0.927 95 K CB -0.688 31.826 32.500 0.023 0.000 0.716 95 K HN 0.441 nan 8.250 nan 0.000 0.450 96 A N -0.060 122.865 122.820 0.175 0.000 1.858 96 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 96 A C 2.348 180.034 177.584 0.169 0.000 1.190 96 A CA 1.979 54.157 52.037 0.236 0.000 0.617 96 A CB -0.962 18.292 19.000 0.423 0.000 0.827 96 A HN 0.110 nan 8.150 nan 0.000 0.443 97 V N 0.046 120.034 119.914 0.123 0.000 2.231 97 V HA -0.348 3.771 4.120 -0.000 0.000 0.250 97 V C 3.092 179.289 176.094 0.171 0.000 1.058 97 V CA 2.336 64.695 62.300 0.099 0.000 1.022 97 V CB -1.437 30.379 31.823 -0.012 0.000 0.640 97 V HN 0.658 nan 8.190 nan 0.000 0.445 98 A N -0.784 122.116 122.820 0.134 0.000 1.917 98 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 98 A C 2.219 179.919 177.584 0.193 0.000 1.182 98 A CA 2.681 54.819 52.037 0.167 0.000 0.633 98 A CB -0.540 18.524 19.000 0.107 0.000 0.819 98 A HN 0.561 nan 8.150 nan 0.000 0.448 99 M N -1.626 118.067 119.600 0.156 0.000 2.200 99 M HA -0.048 4.431 4.480 -0.000 0.000 0.265 99 M C 2.165 178.557 176.300 0.154 0.000 1.066 99 M CA 1.193 56.573 55.300 0.132 0.000 1.127 99 M CB -0.340 32.326 32.600 0.109 0.000 1.379 99 M HN 0.445 nan 8.290 nan 0.000 0.420 100 L N -0.332 121.013 121.223 0.204 0.000 2.083 100 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 100 L C 1.419 178.425 176.870 0.227 0.000 1.083 100 L CA 1.667 56.635 54.840 0.212 0.000 0.752 100 L CB -0.477 41.750 42.059 0.280 0.000 0.899 100 L HN 0.395 nan 8.230 nan 0.000 0.433 101 W N -0.383 120.935 121.300 0.029 0.000 3.314 101 W HA 0.117 4.777 4.660 -0.000 0.000 0.413 101 W C 1.059 177.594 176.519 0.026 0.000 1.007 101 W CA 0.090 57.450 57.345 0.026 0.000 1.881 101 W CB 0.306 29.786 29.460 0.033 0.000 0.928 101 W HN 0.238 nan 8.180 nan 0.000 0.818 102 S N -0.617 115.123 115.700 0.068 0.000 2.679 102 S HA 0.182 4.652 4.470 -0.000 0.000 0.258 102 S C 0.770 175.355 174.600 -0.025 0.000 1.068 102 S CA -0.318 57.902 58.200 0.033 0.000 1.115 102 S CB 0.666 63.904 63.200 0.063 0.000 1.078 102 S HN 0.005 nan 8.310 nan 0.000 0.603 103 I N 0.000 120.534 120.570 -0.060 0.000 2.984 103 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 103 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 103 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494