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 1rpq_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNXXX VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.596 176.600 -0.006 0.000 0.988 4 K CA 0.000 56.289 56.287 0.003 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 P HA 0.432 nan 4.420 nan 0.000 0.284 5 P C -1.413 175.873 177.300 -0.024 0.000 1.292 5 P CA -0.636 62.443 63.100 -0.035 0.000 0.800 5 P CB 1.236 32.904 31.700 -0.052 0.000 1.188 6 K N -0.250 120.133 120.400 -0.029 0.000 2.571 6 K HA 0.358 4.678 4.320 0.000 0.000 0.252 6 K C -1.318 175.289 176.600 0.013 0.000 0.956 6 K CA -0.644 55.641 56.287 -0.004 0.000 0.822 6 K CB 1.781 34.281 32.500 -0.001 0.000 1.286 6 K HN 0.123 nan 8.250 nan 0.000 0.439 7 V N 2.935 122.879 119.914 0.050 0.000 2.686 7 V HA 0.362 4.482 4.120 0.000 0.000 0.295 7 V C 0.068 176.198 176.094 0.059 0.000 1.055 7 V CA -0.242 62.124 62.300 0.109 0.000 1.050 7 V CB 1.181 33.126 31.823 0.204 0.000 0.984 7 V HN 0.876 nan 8.190 nan 0.000 0.482 8 S N 5.011 120.740 115.700 0.048 0.000 2.570 8 S HA 0.823 5.294 4.470 0.000 0.000 0.286 8 S C -1.083 173.491 174.600 -0.044 0.000 1.099 8 S CA -0.930 57.264 58.200 -0.009 0.000 0.913 8 S CB 1.652 64.837 63.200 -0.024 0.000 1.085 8 S HN 0.463 nan 8.310 nan 0.000 0.480 9 L N 1.792 122.962 121.223 -0.087 0.000 2.334 9 L HA 0.673 5.013 4.340 0.000 0.000 0.272 9 L C -0.469 176.301 176.870 -0.166 0.000 1.020 9 L CA -0.848 53.914 54.840 -0.130 0.000 0.812 9 L CB 1.514 43.495 42.059 -0.131 0.000 1.264 9 L HN 0.864 nan 8.230 nan 0.000 0.439 10 N N 1.658 120.259 118.700 -0.166 0.000 2.571 10 N HA 0.404 5.144 4.740 0.000 0.000 0.286 10 N C -2.806 172.611 175.510 -0.156 0.000 1.138 10 N CA -1.038 51.906 53.050 -0.178 0.000 0.859 10 N CB 2.031 40.434 38.487 -0.140 0.000 1.414 10 N HN 0.182 nan 8.380 nan 0.000 0.529 11 P HA 0.179 nan 4.420 nan 0.000 0.270 11 P C -2.053 174.992 177.300 -0.424 0.000 1.223 11 P CA -1.005 61.903 63.100 -0.319 0.000 0.785 11 P CB 0.453 32.012 31.700 -0.235 0.000 0.923 12 P HA -0.078 nan 4.420 nan 0.000 0.231 12 P C -0.626 176.437 177.300 -0.395 0.000 1.158 12 P CA 0.619 63.383 63.100 -0.560 0.000 0.763 12 P CB -0.186 31.097 31.700 -0.695 0.000 0.805 13 W N 0.441 121.705 121.300 -0.060 0.000 2.529 13 W HA 0.116 4.776 4.660 0.000 0.000 0.319 13 W C 0.946 177.450 176.519 -0.026 0.000 1.362 13 W CA -0.830 56.486 57.345 -0.047 0.000 1.348 13 W CB -0.749 28.661 29.460 -0.082 0.000 1.403 13 W HN -0.064 nan 8.180 nan 0.000 0.519 14 N N 2.112 120.949 118.700 0.229 0.000 2.331 14 N HA -0.080 4.660 4.740 0.000 0.000 0.180 14 N C 0.096 175.733 175.510 0.211 0.000 1.019 14 N CA 0.873 54.028 53.050 0.174 0.000 0.881 14 N CB 0.007 38.607 38.487 0.189 0.000 0.972 14 N HN 0.280 nan 8.380 nan 0.000 0.435 15 R N 0.996 121.629 120.500 0.223 0.000 2.393 15 R HA 0.561 4.901 4.340 0.000 0.000 0.310 15 R C -0.315 176.046 176.300 0.102 0.000 0.968 15 R CA -0.491 55.748 56.100 0.231 0.000 0.867 15 R CB 1.449 31.786 30.300 0.062 0.000 1.124 15 R HN 0.155 nan 8.270 nan 0.000 0.450 16 I N -1.733 118.931 120.570 0.156 0.000 3.195 16 I HA 0.535 4.705 4.170 0.000 0.000 0.313 16 I C -1.165 175.006 176.117 0.090 0.000 1.237 16 I CA -1.321 60.007 61.300 0.047 0.000 0.963 16 I CB 1.924 39.981 38.000 0.095 0.000 1.278 16 I HN 0.354 nan 8.210 nan 0.000 0.460 17 F N 1.465 121.517 119.950 0.171 0.000 2.370 17 F HA 0.371 4.899 4.527 0.000 0.000 0.324 17 F C 0.812 176.622 175.800 0.016 0.000 1.116 17 F CA -0.584 57.509 58.000 0.155 0.000 1.123 17 F CB 1.080 40.128 39.000 0.079 0.000 1.238 17 F HN 0.455 nan 8.300 nan 0.000 0.536 18 K N 1.267 121.825 120.400 0.263 0.000 2.402 18 K HA 0.288 4.608 4.320 0.000 0.000 0.285 18 K C 0.693 177.238 176.600 -0.092 0.000 1.054 18 K CA 0.988 57.237 56.287 -0.063 0.000 1.001 18 K CB -0.145 32.243 32.500 -0.188 0.000 0.946 18 K HN 0.896 nan 8.250 nan 0.000 0.473 19 G N 3.049 111.782 108.800 -0.113 0.000 2.231 19 G HA2 -0.197 3.763 3.960 0.000 0.000 0.206 19 G HA3 -0.197 3.763 3.960 0.000 0.000 0.206 19 G C -0.141 174.688 174.900 -0.119 0.000 0.996 19 G CA -0.207 44.807 45.100 -0.143 0.000 0.645 19 G HN 0.644 nan 8.290 nan 0.000 0.498 20 E N 0.415 120.577 120.200 -0.063 0.000 2.385 20 E HA 0.497 4.847 4.350 0.000 0.000 0.254 20 E C -0.382 176.192 176.600 -0.043 0.000 1.228 20 E CA -0.581 55.798 56.400 -0.034 0.000 0.956 20 E CB 0.415 30.144 29.700 0.048 0.000 1.116 20 E HN 0.256 nan 8.360 nan 0.000 0.507 21 N N 0.045 118.721 118.700 -0.041 0.000 2.272 21 N HA 0.496 5.236 4.740 0.000 0.000 0.305 21 N C -1.402 174.070 175.510 -0.064 0.000 1.103 21 N CA -0.515 52.499 53.050 -0.061 0.000 0.791 21 N CB 2.335 40.783 38.487 -0.066 0.000 1.356 21 N HN 0.192 nan 8.380 nan 0.000 0.486 22 V N 0.226 120.080 119.914 -0.100 0.000 3.087 22 V HA 0.645 4.765 4.120 0.000 0.000 0.306 22 V C -1.325 174.664 176.094 -0.176 0.000 1.187 22 V CA -0.330 61.896 62.300 -0.124 0.000 0.999 22 V CB 2.426 34.174 31.823 -0.125 0.000 1.049 22 V HN 0.735 nan 8.190 nan 0.000 0.431 23 T N 6.780 121.226 114.554 -0.179 0.000 2.890 23 T HA 0.546 4.896 4.350 0.000 0.000 0.295 23 T C -0.694 173.879 174.700 -0.213 0.000 0.993 23 T CA -0.305 61.675 62.100 -0.201 0.000 0.979 23 T CB 0.858 69.640 68.868 -0.142 0.000 0.967 23 T HN 0.590 nan 8.240 nan 0.000 0.441 24 L N 3.074 124.111 121.223 -0.310 0.000 2.292 24 L HA 0.574 4.915 4.340 0.000 0.000 0.284 24 L C 0.290 177.121 176.870 -0.065 0.000 1.065 24 L CA -0.688 54.001 54.840 -0.252 0.000 0.806 24 L CB 0.587 42.365 42.059 -0.469 0.000 1.175 24 L HN 0.510 nan 8.230 nan 0.000 0.431 25 T N 1.401 116.013 114.554 0.097 0.000 2.807 25 T HA 0.193 4.543 4.350 0.000 0.000 0.279 25 T C -0.490 174.361 174.700 0.253 0.000 0.993 25 T CA -0.368 61.843 62.100 0.186 0.000 0.970 25 T CB 1.637 70.537 68.868 0.054 0.000 0.950 25 T HN 0.654 nan 8.240 nan 0.000 0.441 26 c N 4.832 123.579 118.600 0.246 0.000 2.373 26 c HA 0.327 4.897 4.570 0.000 0.000 0.354 26 c C 1.099 175.158 174.090 -0.052 0.000 1.249 26 c CA -0.839 55.492 56.329 0.003 0.000 1.784 26 c CB -1.476 40.878 42.510 -0.260 0.000 2.408 26 c HN 0.967 nan 8.230 nan 0.000 0.542 27 N N 3.914 122.581 118.700 -0.055 0.000 1.994 27 N HA -0.041 4.699 4.740 0.000 0.000 0.282 27 N C 0.475 175.910 175.510 -0.124 0.000 1.372 27 N CA 0.868 53.875 53.050 -0.072 0.000 0.983 27 N CB 0.116 38.564 38.487 -0.065 0.000 1.390 27 N HN 0.873 nan 8.380 nan 0.000 0.481 28 G N 3.784 112.524 108.800 -0.100 0.000 2.444 28 G HA2 0.252 4.212 3.960 0.000 0.000 0.303 28 G HA3 0.252 4.212 3.960 0.000 0.000 0.303 28 G C -0.028 174.812 174.900 -0.100 0.000 1.032 28 G CA -0.621 44.405 45.100 -0.123 0.000 1.137 28 G HN 0.847 nan 8.290 nan 0.000 0.430 29 N N 2.009 120.636 118.700 -0.123 0.000 3.439 29 N HA 0.337 5.077 4.740 0.000 0.000 0.313 29 N C -0.233 175.237 175.510 -0.066 0.000 1.598 29 N CA -0.647 52.357 53.050 -0.076 0.000 0.830 29 N CB 0.623 39.075 38.487 -0.059 0.000 1.849 29 N HN 0.451 nan 8.380 nan 0.000 0.598 35 S N 0.925 116.655 115.700 0.050 0.000 6.091 35 S HA 0.553 5.024 4.470 0.000 0.000 0.111 35 S C 0.106 174.685 174.600 -0.036 0.000 1.151 35 S CA 0.595 58.773 58.200 -0.038 0.000 1.412 35 S CB 0.928 64.033 63.200 -0.157 0.000 2.012 35 S HN 2.409 nan 8.310 nan 0.000 0.574 36 S N 0.014 115.685 115.700 -0.049 0.000 2.611 36 S HA 0.667 5.137 4.470 0.000 0.000 0.270 36 S C -1.702 172.892 174.600 -0.010 0.000 1.131 36 S CA -0.423 57.759 58.200 -0.031 0.000 0.826 36 S CB 1.416 64.578 63.200 -0.063 0.000 1.095 36 S HN 0.706 nan 8.310 nan 0.000 0.461 37 T N 1.668 116.197 114.554 -0.041 0.000 3.011 37 T HA 0.503 4.853 4.350 0.000 0.000 0.303 37 T C -1.223 173.309 174.700 -0.280 0.000 0.997 37 T CA -0.818 61.192 62.100 -0.149 0.000 1.007 37 T CB 1.354 70.119 68.868 -0.172 0.000 1.017 37 T HN 0.653 nan 8.240 nan 0.000 0.443 38 K N 2.200 122.381 120.400 -0.364 0.000 2.183 38 K HA 0.427 4.747 4.320 0.000 0.000 0.274 38 K C -1.097 175.103 176.600 -0.666 0.000 1.009 38 K CA -0.576 55.446 56.287 -0.441 0.000 0.888 38 K CB 1.576 33.856 32.500 -0.366 0.000 1.078 38 K HN 0.533 nan 8.250 nan 0.000 0.459 39 W N 3.189 124.225 121.300 -0.441 0.000 2.475 39 W HA 0.356 5.016 4.660 0.000 0.000 0.317 39 W C -0.764 175.468 176.519 -0.478 0.000 1.046 39 W CA -0.650 56.514 57.345 -0.301 0.000 1.215 39 W CB 0.909 30.317 29.460 -0.087 0.000 1.335 39 W HN 0.418 nan 8.180 nan 0.000 0.471 40 F N 3.218 123.357 119.950 0.315 0.000 2.375 40 F HA 0.178 4.705 4.527 0.000 0.000 0.361 40 F C 0.174 176.027 175.800 0.088 0.000 1.117 40 F CA -0.935 57.159 58.000 0.157 0.000 1.037 40 F CB 0.863 39.912 39.000 0.082 0.000 1.192 40 F HN 0.234 nan 8.300 nan 0.000 0.452 41 H N 4.775 123.840 119.070 -0.008 0.000 2.623 41 H HA 0.332 4.888 4.556 0.000 0.000 0.299 41 H C 0.085 175.304 175.328 -0.183 0.000 1.052 41 H CA -1.326 54.501 56.048 -0.369 0.000 1.231 41 H CB 0.194 29.683 29.762 -0.455 0.000 1.389 41 H HN 0.598 nan 8.280 nan 0.000 0.469 42 N N 3.797 122.465 118.700 -0.054 0.000 2.776 42 N HA -0.175 4.565 4.740 0.000 0.000 0.249 42 N C 1.115 176.604 175.510 -0.035 0.000 1.111 42 N CA 1.577 54.573 53.050 -0.090 0.000 0.711 42 N CB -1.366 36.954 38.487 -0.279 0.000 1.065 42 N HN 1.056 nan 8.380 nan 0.000 0.556 43 G N -2.440 106.381 108.800 0.035 0.000 2.336 43 G HA2 -0.322 3.639 3.960 0.000 0.000 0.233 43 G HA3 -0.322 3.639 3.960 0.000 0.000 0.233 43 G C 0.195 175.168 174.900 0.122 0.000 1.053 43 G CA 0.471 45.592 45.100 0.034 0.000 0.625 43 G HN 0.586 nan 8.290 nan 0.000 0.511 44 S N 0.791 116.553 115.700 0.103 0.000 2.580 44 S HA 0.561 5.031 4.470 0.000 0.000 0.274 44 S C 0.113 174.860 174.600 0.244 0.000 1.329 44 S CA -0.300 57.980 58.200 0.133 0.000 1.036 44 S CB 1.831 65.046 63.200 0.025 0.000 0.919 44 S HN 0.908 nan 8.310 nan 0.000 0.515 45 L N 3.094 124.449 121.223 0.220 0.000 2.319 45 L HA 0.369 4.710 4.340 0.000 0.000 0.280 45 L C 0.404 177.281 176.870 0.012 0.000 1.099 45 L CA 0.432 55.304 54.840 0.054 0.000 0.828 45 L CB 0.951 43.034 42.059 0.041 0.000 1.150 45 L HN 0.607 nan 8.230 nan 0.000 0.442 46 S N 2.836 118.532 115.700 -0.007 0.000 2.610 46 S HA 0.225 4.695 4.470 0.000 0.000 0.273 46 S C 0.791 175.413 174.600 0.036 0.000 1.274 46 S CA -0.435 57.796 58.200 0.052 0.000 1.023 46 S CB 0.647 63.913 63.200 0.110 0.000 0.962 46 S HN 0.802 nan 8.310 nan 0.000 0.523 47 E N 0.971 121.195 120.200 0.039 0.000 2.505 47 E HA -0.003 4.347 4.350 0.000 0.000 0.197 47 E C -0.246 176.384 176.600 0.049 0.000 1.111 47 E CA 0.116 56.536 56.400 0.032 0.000 0.887 47 E CB 0.142 29.856 29.700 0.024 0.000 0.913 47 E HN 0.452 nan 8.360 nan 0.000 0.517 48 E N 0.480 120.734 120.200 0.089 0.000 2.266 48 E HA 0.057 4.407 4.350 0.000 0.000 0.277 48 E C 0.646 177.380 176.600 0.222 0.000 1.018 48 E CA -0.027 56.459 56.400 0.143 0.000 0.840 48 E CB 0.995 30.758 29.700 0.105 0.000 1.082 48 E HN 0.035 nan 8.360 nan 0.000 0.395 49 T N 0.188 114.843 114.554 0.169 0.000 2.959 49 T HA 0.257 4.607 4.350 0.000 0.000 0.254 49 T C 0.524 175.305 174.700 0.135 0.000 1.003 49 T CA -0.401 61.769 62.100 0.116 0.000 0.950 49 T CB -0.017 68.882 68.868 0.053 0.000 1.090 49 T HN 0.233 nan 8.240 nan 0.000 0.503 50 N N 2.665 121.476 118.700 0.185 0.000 2.399 50 N HA 0.135 4.875 4.740 0.000 0.000 0.250 50 N C 1.360 177.044 175.510 0.290 0.000 1.272 50 N CA 0.644 53.799 53.050 0.175 0.000 0.928 50 N CB 1.244 39.807 38.487 0.128 0.000 1.158 50 N HN 0.448 nan 8.380 nan 0.000 0.463 51 S N -1.167 114.648 115.700 0.191 0.000 2.555 51 S HA 0.030 4.500 4.470 0.000 0.000 0.230 51 S C 0.356 175.185 174.600 0.383 0.000 0.978 51 S CA 0.068 58.384 58.200 0.192 0.000 0.934 51 S CB 0.137 63.371 63.200 0.057 0.000 0.766 51 S HN 0.348 nan 8.310 nan 0.000 0.533 52 S N 1.742 117.630 115.700 0.314 0.000 2.659 52 S HA 0.564 5.034 4.470 0.000 0.000 0.312 52 S C -1.113 173.469 174.600 -0.030 0.000 1.114 52 S CA -0.737 57.561 58.200 0.165 0.000 1.063 52 S CB 1.488 64.716 63.200 0.047 0.000 0.996 52 S HN 0.416 nan 8.310 nan 0.000 0.478 53 L N 4.591 125.576 121.223 -0.397 0.000 2.265 53 L HA 0.505 4.845 4.340 0.000 0.000 0.288 53 L C -0.662 175.955 176.870 -0.422 0.000 1.058 53 L CA -0.118 54.336 54.840 -0.645 0.000 0.809 53 L CB 0.352 41.557 42.059 -1.423 0.000 1.179 53 L HN 0.452 nan 8.230 nan 0.000 0.429 54 N N 6.769 125.308 118.700 -0.268 0.000 2.426 54 N HA 0.366 5.106 4.740 0.000 0.000 0.257 54 N C -0.741 174.657 175.510 -0.186 0.000 1.002 54 N CA -0.135 52.796 53.050 -0.200 0.000 0.942 54 N CB 1.548 39.958 38.487 -0.128 0.000 1.112 54 N HN 0.584 nan 8.380 nan 0.000 0.499 55 I N 2.216 122.669 120.570 -0.195 0.000 2.336 55 I HA 0.304 4.475 4.170 0.000 0.000 0.292 55 I C -0.080 175.969 176.117 -0.113 0.000 0.991 55 I CA -0.749 60.457 61.300 -0.157 0.000 1.227 55 I CB 1.376 39.261 38.000 -0.192 0.000 1.366 55 I HN -0.038 nan 8.210 nan 0.000 0.466 56 V N 5.940 125.803 119.914 -0.085 0.000 2.735 56 V HA 0.340 4.460 4.120 0.000 0.000 0.310 56 V C 0.224 176.280 176.094 -0.063 0.000 1.061 56 V CA -0.768 61.489 62.300 -0.072 0.000 0.913 56 V CB 1.809 33.594 31.823 -0.063 0.000 1.005 56 V HN 0.863 nan 8.190 nan 0.000 0.428 57 N N 1.761 120.420 118.700 -0.068 0.000 2.721 57 N HA -0.191 4.550 4.740 0.000 0.000 0.249 57 N C 0.462 175.929 175.510 -0.072 0.000 1.072 57 N CA 0.959 53.965 53.050 -0.073 0.000 0.710 57 N CB -0.589 37.860 38.487 -0.063 0.000 0.993 57 N HN 1.197 nan 8.380 nan 0.000 0.547 58 A N 0.182 122.960 122.820 -0.070 0.000 2.610 58 A HA -0.058 4.262 4.320 0.000 0.000 0.250 58 A C 0.717 178.238 177.584 -0.105 0.000 0.978 58 A CA 0.910 52.906 52.037 -0.069 0.000 0.827 58 A CB 0.168 19.135 19.000 -0.055 0.000 0.867 58 A HN 0.366 nan 8.150 nan 0.000 0.495 59 K N 1.557 121.909 120.400 -0.079 0.000 2.238 59 K HA 0.551 4.871 4.320 0.000 0.000 0.239 59 K C 0.148 176.697 176.600 -0.085 0.000 0.987 59 K CA -0.689 55.533 56.287 -0.108 0.000 0.857 59 K CB 0.947 33.450 32.500 0.006 0.000 1.154 59 K HN 0.487 nan 8.250 nan 0.000 0.439 60 F N 1.425 121.408 119.950 0.054 0.000 2.120 60 F HA -0.224 4.303 4.527 0.000 0.000 0.300 60 F C 1.856 177.692 175.800 0.060 0.000 1.095 60 F CA 1.247 59.270 58.000 0.038 0.000 1.249 60 F CB -0.076 38.933 39.000 0.015 0.000 0.995 60 F HN 0.619 nan 8.300 nan 0.000 0.480 61 E N 0.260 120.609 120.200 0.249 0.000 2.187 61 E HA -0.215 4.135 4.350 0.000 0.000 0.199 61 E C 1.557 178.310 176.600 0.256 0.000 1.004 61 E CA 1.504 58.022 56.400 0.196 0.000 0.813 61 E CB -0.580 29.208 29.700 0.147 0.000 0.736 61 E HN 0.360 nan 8.360 nan 0.000 0.468 62 D N 0.188 120.715 120.400 0.212 0.000 2.350 62 D HA -0.003 4.637 4.640 0.000 0.000 0.216 62 D C 0.222 176.669 176.300 0.245 0.000 0.968 62 D CA 0.361 54.491 54.000 0.216 0.000 0.894 62 D CB -0.052 40.798 40.800 0.083 0.000 0.909 62 D HN 0.022 nan 8.370 nan 0.000 0.520 63 S N -0.336 115.513 115.700 0.248 0.000 2.580 63 S HA 0.475 4.945 4.470 0.000 0.000 0.266 63 S C 0.899 175.722 174.600 0.371 0.000 1.354 63 S CA 0.232 58.584 58.200 0.253 0.000 1.008 63 S CB 1.378 64.686 63.200 0.181 0.000 0.898 63 S HN 0.473 nan 8.310 nan 0.000 0.555 64 G N 0.430 109.446 108.800 0.360 0.000 2.331 64 G HA2 0.048 4.009 3.960 0.000 0.000 0.402 64 G HA3 0.048 4.009 3.960 0.000 0.000 0.402 64 G C -1.283 173.851 174.900 0.390 0.000 1.275 64 G CA -0.833 44.492 45.100 0.374 0.000 1.003 64 G HN 0.726 nan 8.290 nan 0.000 0.500 65 E N -0.460 119.901 120.200 0.269 0.000 2.283 65 E HA 0.601 4.951 4.350 0.000 0.000 0.278 65 E C -1.233 175.372 176.600 0.008 0.000 1.027 65 E CA -0.540 55.891 56.400 0.051 0.000 0.843 65 E CB 0.699 30.431 29.700 0.053 0.000 1.062 65 E HN 0.407 nan 8.360 nan 0.000 0.401 66 Y N 2.573 122.854 120.300 -0.031 0.000 2.425 66 Y HA 0.430 4.980 4.550 0.000 0.000 0.344 66 Y C -0.257 175.735 175.900 0.153 0.000 0.969 66 Y CA -0.759 57.406 58.100 0.108 0.000 1.052 66 Y CB 2.158 40.648 38.460 0.050 0.000 1.215 66 Y HN 0.374 nan 8.280 nan 0.000 0.451 67 K N 2.155 122.824 120.400 0.449 0.000 2.508 67 K HA 0.764 5.085 4.320 0.000 0.000 0.260 67 K C -1.547 175.250 176.600 0.329 0.000 0.949 67 K CA -0.818 55.675 56.287 0.343 0.000 0.834 67 K CB 2.235 34.899 32.500 0.273 0.000 1.365 67 K HN 0.760 nan 8.250 nan 0.000 0.437 68 c N -0.330 118.272 118.600 0.004 0.000 2.634 68 c HA 0.675 5.245 4.570 0.000 0.000 0.313 68 c C -0.928 173.053 174.090 -0.181 0.000 1.198 68 c CA -0.641 55.411 56.329 -0.461 0.000 1.605 68 c CB 1.358 43.162 42.510 -1.177 0.000 2.196 68 c HN 0.926 nan 8.230 nan 0.000 0.486 69 Q N 1.314 120.998 119.800 -0.194 0.000 2.304 69 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 69 Q C -1.179 174.798 176.000 -0.038 0.000 1.035 69 Q CA -0.211 55.579 55.803 -0.021 0.000 0.781 69 Q CB 1.615 30.446 28.738 0.155 0.000 1.261 69 Q HN 0.988 nan 8.270 nan 0.000 0.444 70 H N 1.404 120.410 119.070 -0.106 0.000 3.463 70 H HA 0.293 4.849 4.556 0.000 0.000 0.213 70 H C -0.162 175.134 175.328 -0.053 0.000 1.629 70 H CA 0.075 56.067 56.048 -0.094 0.000 1.681 70 H CB 1.179 30.888 29.762 -0.088 0.000 1.239 70 H HN 0.578 nan 8.280 nan 0.000 0.948 71 Q N 0.036 119.579 119.800 -0.427 0.000 2.228 71 Q HA 0.077 4.418 4.340 0.000 0.000 0.211 71 Q C -0.116 175.846 176.000 -0.063 0.000 0.890 71 Q CA 0.081 55.736 55.803 -0.248 0.000 0.953 71 Q CB 0.441 28.983 28.738 -0.326 0.000 1.053 71 Q HN 0.499 nan 8.270 nan 0.000 0.471 72 Q N -0.360 119.450 119.800 0.017 0.000 2.211 72 Q HA 0.091 4.431 4.340 0.000 0.000 0.231 72 Q C 0.755 176.763 176.000 0.014 0.000 0.865 72 Q CA -0.137 55.686 55.803 0.034 0.000 0.997 72 Q CB 0.533 29.310 28.738 0.064 0.000 1.101 72 Q HN 0.123 nan 8.270 nan 0.000 0.468 73 V N -1.137 118.777 119.914 -0.000 0.000 0.639 73 V HA -0.463 3.657 4.120 0.000 0.000 0.092 73 V C 0.683 176.780 176.094 0.005 0.000 1.425 73 V CA 2.082 64.381 62.300 -0.001 0.000 3.259 73 V CB -1.201 30.620 31.823 -0.003 0.000 0.513 73 V HN 0.614 nan 8.190 nan 0.000 0.516 74 N N 1.993 120.696 118.700 0.004 0.000 2.395 74 N HA 0.154 4.894 4.740 0.000 0.000 0.246 74 N C 0.087 175.603 175.510 0.009 0.000 1.246 74 N CA 0.622 53.673 53.050 0.002 0.000 0.879 74 N CB 0.210 38.698 38.487 0.001 0.000 1.098 74 N HN 0.721 nan 8.380 nan 0.000 0.444 75 E N -0.244 119.957 120.200 0.002 0.000 2.312 75 E HA 0.221 4.571 4.350 0.000 0.000 0.259 75 E C 0.126 176.733 176.600 0.011 0.000 1.122 75 E CA -0.693 55.716 56.400 0.016 0.000 0.922 75 E CB 0.687 30.381 29.700 -0.010 0.000 1.109 75 E HN 0.614 nan 8.360 nan 0.000 0.442 76 S N 0.616 116.327 115.700 0.018 0.000 2.632 76 S HA 0.173 4.643 4.470 0.000 0.000 0.267 76 S C 0.167 174.781 174.600 0.023 0.000 1.276 76 S CA -0.982 57.226 58.200 0.014 0.000 0.998 76 S CB 0.908 64.111 63.200 0.005 0.000 0.953 76 S HN 0.303 nan 8.310 nan 0.000 0.547 77 E N 1.683 121.897 120.200 0.023 0.000 2.383 77 E HA 0.294 4.644 4.350 0.000 0.000 0.264 77 E C -2.299 174.310 176.600 0.014 0.000 1.050 77 E CA -1.900 54.516 56.400 0.026 0.000 0.896 77 E CB -0.174 29.547 29.700 0.035 0.000 0.982 77 E HN 0.450 nan 8.360 nan 0.000 0.424 78 P HA 0.042 nan 4.420 nan 0.000 0.269 78 P C -0.800 176.366 177.300 -0.224 0.000 1.209 78 P CA -0.004 63.000 63.100 -0.159 0.000 0.776 78 P CB 0.598 32.160 31.700 -0.231 0.000 0.876 79 V N 4.137 123.885 119.914 -0.278 0.000 2.483 79 V HA 0.294 4.414 4.120 0.000 0.000 0.297 79 V C -0.861 175.096 176.094 -0.227 0.000 1.027 79 V CA -0.525 61.689 62.300 -0.143 0.000 0.855 79 V CB 0.939 32.769 31.823 0.011 0.000 0.995 79 V HN 0.389 nan 8.190 nan 0.000 0.424 80 Y N 5.075 125.472 120.300 0.163 0.000 2.326 80 Y HA 0.669 5.219 4.550 0.000 0.000 0.337 80 Y C -0.091 175.905 175.900 0.159 0.000 1.023 80 Y CA -0.629 57.578 58.100 0.179 0.000 1.143 80 Y CB 1.628 40.175 38.460 0.146 0.000 1.183 80 Y HN 0.543 nan 8.280 nan 0.000 0.485 81 L N 3.786 125.190 121.223 0.302 0.000 2.341 81 L HA 0.552 4.892 4.340 0.000 0.000 0.278 81 L C -0.877 176.124 176.870 0.218 0.000 1.005 81 L CA -0.580 54.379 54.840 0.198 0.000 0.818 81 L CB 1.687 43.783 42.059 0.062 0.000 1.259 81 L HN 0.699 nan 8.230 nan 0.000 0.418 82 E N 3.525 123.853 120.200 0.214 0.000 2.210 82 E HA 0.547 4.897 4.350 0.000 0.000 0.266 82 E C -1.698 174.983 176.600 0.135 0.000 0.883 82 E CA -0.808 55.675 56.400 0.140 0.000 0.761 82 E CB 2.000 31.776 29.700 0.127 0.000 1.156 82 E HN 0.522 nan 8.360 nan 0.000 0.412 83 V N 5.553 125.469 119.914 0.004 0.000 2.370 83 V HA 0.385 4.505 4.120 0.000 0.000 0.279 83 V C -0.549 175.545 176.094 0.000 0.000 1.029 83 V CA -0.358 61.977 62.300 0.058 0.000 0.870 83 V CB 0.202 32.010 31.823 -0.025 0.000 0.984 83 V HN 0.534 nan 8.190 nan 0.000 0.451 84 F N 1.946 121.990 119.950 0.156 0.000 2.572 84 F HA 0.697 5.224 4.527 0.000 0.000 0.342 84 F C 0.725 176.756 175.800 0.384 0.000 1.064 84 F CA -0.983 57.181 58.000 0.273 0.000 1.008 84 F CB 1.905 40.992 39.000 0.146 0.000 1.303 84 F HN 0.341 nan 8.300 nan 0.000 0.492 85 S N 1.004 117.041 115.700 0.563 0.000 2.488 85 S HA 0.305 4.775 4.470 0.000 0.000 0.151 85 S C -1.585 172.936 174.600 -0.131 0.000 1.401 85 S CA -0.458 57.881 58.200 0.231 0.000 1.221 85 S CB -0.324 63.023 63.200 0.244 0.000 1.407 85 S HN 0.673 nan 8.310 nan 0.000 0.406 86 D N 0.578 120.910 120.400 -0.113 0.000 2.781 86 D HA 0.447 5.087 4.640 0.000 0.000 0.295 86 D C 0.213 176.227 176.300 -0.476 0.000 1.143 86 D CA -0.589 53.269 54.000 -0.237 0.000 1.076 86 D CB 0.879 41.759 40.800 0.132 0.000 1.444 86 D HN 0.450 nan 8.370 nan 0.000 0.567 87 W N -0.109 121.020 121.300 -0.285 0.000 2.441 87 W HA 0.251 4.911 4.660 0.000 0.000 0.302 87 W C 0.506 177.033 176.519 0.013 0.000 1.191 87 W CA 0.261 57.409 57.345 -0.327 0.000 1.327 87 W CB 0.231 29.252 29.460 -0.733 0.000 1.128 87 W HN -0.008 nan 8.180 nan 0.000 0.522 88 L N 0.630 122.066 121.223 0.355 0.000 2.381 88 L HA 0.544 4.884 4.340 0.000 0.000 0.268 88 L C -1.191 175.807 176.870 0.213 0.000 0.997 88 L CA -1.250 53.775 54.840 0.308 0.000 0.818 88 L CB 1.911 44.098 42.059 0.213 0.000 1.310 88 L HN -0.308 nan 8.230 nan 0.000 0.416 89 L N 3.374 124.622 121.223 0.042 0.000 2.404 89 L HA 0.532 4.872 4.340 0.000 0.000 0.272 89 L C -1.176 175.542 176.870 -0.253 0.000 0.980 89 L CA -0.471 54.196 54.840 -0.288 0.000 0.836 89 L CB 1.746 43.298 42.059 -0.845 0.000 1.238 89 L HN 0.506 nan 8.230 nan 0.000 0.408 90 L N 4.798 125.900 121.223 -0.202 0.000 2.369 90 L HA 0.387 4.727 4.340 0.000 0.000 0.279 90 L C -0.306 176.441 176.870 -0.205 0.000 1.108 90 L CA 0.748 55.515 54.840 -0.123 0.000 0.852 90 L CB 0.405 42.471 42.059 0.011 0.000 1.169 90 L HN 0.720 nan 8.230 nan 0.000 0.452 91 Q N 4.114 123.744 119.800 -0.282 0.000 2.274 91 Q HA 0.789 5.129 4.340 0.000 0.000 0.260 91 Q C -0.901 175.013 176.000 -0.142 0.000 0.974 91 Q CA -0.784 54.804 55.803 -0.359 0.000 0.876 91 Q CB 1.940 30.095 28.738 -0.971 0.000 1.297 91 Q HN 0.825 nan 8.270 nan 0.000 0.446 92 A N 0.775 123.702 122.820 0.178 0.000 2.371 92 A HA 0.406 4.726 4.320 0.000 0.000 0.311 92 A C 0.669 178.558 177.584 0.509 0.000 1.068 92 A CA -0.593 51.627 52.037 0.304 0.000 0.744 92 A CB 1.240 20.318 19.000 0.131 0.000 1.239 92 A HN 0.851 nan 8.150 nan 0.000 0.435 93 S N 0.843 116.821 115.700 0.464 0.000 2.442 93 S HA 0.303 4.773 4.470 0.000 0.000 0.236 93 S C 0.763 175.431 174.600 0.113 0.000 1.007 93 S CA 1.069 59.386 58.200 0.196 0.000 0.965 93 S CB -0.284 63.082 63.200 0.277 0.000 0.773 93 S HN 2.328 nan 8.310 nan 0.000 0.504 94 A N -0.041 122.856 122.820 0.127 0.000 2.583 94 A HA 0.650 4.970 4.320 0.000 0.000 0.298 94 A C -0.477 177.159 177.584 0.085 0.000 1.055 94 A CA -0.705 51.387 52.037 0.092 0.000 0.714 94 A CB 0.525 19.560 19.000 0.059 0.000 1.277 94 A HN 0.023 nan 8.150 nan 0.000 0.406 95 E N -0.134 120.124 120.200 0.096 0.000 2.472 95 E HA 0.323 4.673 4.350 0.000 0.000 0.196 95 E C -0.364 176.285 176.600 0.081 0.000 1.033 95 E CA 0.670 57.126 56.400 0.093 0.000 0.886 95 E CB 1.055 30.823 29.700 0.113 0.000 0.944 95 E HN 0.378 nan 8.360 nan 0.000 0.492 96 V N 1.513 121.471 119.914 0.072 0.000 2.445 96 V HA 0.271 4.391 4.120 0.000 0.000 0.283 96 V C -0.716 175.406 176.094 0.046 0.000 1.014 96 V CA -0.851 61.486 62.300 0.062 0.000 0.852 96 V CB 1.569 33.434 31.823 0.070 0.000 1.021 96 V HN -0.165 nan 8.190 nan 0.000 0.435 97 V N 4.476 124.410 119.914 0.033 0.000 2.630 97 V HA 0.544 4.664 4.120 0.000 0.000 0.305 97 V C 0.040 176.143 176.094 0.015 0.000 1.046 97 V CA -0.721 61.588 62.300 0.015 0.000 0.934 97 V CB 2.014 33.831 31.823 -0.009 0.000 1.003 97 V HN 0.842 nan 8.190 nan 0.000 0.451 98 M N 2.615 122.220 119.600 0.008 0.000 2.157 98 M HA 0.322 4.802 4.480 0.000 0.000 0.354 98 M C 0.347 176.647 176.300 0.000 0.000 1.170 98 M CA -0.224 55.081 55.300 0.009 0.000 1.060 98 M CB 0.780 33.386 32.600 0.009 0.000 1.615 98 M HN 0.870 nan 8.290 nan 0.000 0.460 99 E N 3.332 123.534 120.200 0.004 0.000 2.694 99 E HA 0.029 4.379 4.350 0.000 0.000 0.250 99 E C 0.761 177.358 176.600 -0.006 0.000 0.963 99 E CA 1.350 57.750 56.400 -0.000 0.000 0.949 99 E CB 0.108 29.811 29.700 0.005 0.000 0.911 99 E HN 0.941 nan 8.360 nan 0.000 0.500 100 G N 3.360 112.152 108.800 -0.014 0.000 2.316 100 G HA2 -0.261 3.699 3.960 0.000 0.000 0.203 100 G HA3 -0.261 3.699 3.960 0.000 0.000 0.203 100 G C 0.015 174.900 174.900 -0.025 0.000 0.999 100 G CA 0.175 45.265 45.100 -0.016 0.000 0.649 100 G HN 0.687 nan 8.290 nan 0.000 0.489 101 Q N 1.452 121.233 119.800 -0.032 0.000 2.193 101 Q HA 0.717 5.057 4.340 0.000 0.000 0.246 101 Q C -2.702 173.241 176.000 -0.096 0.000 0.959 101 Q CA -2.075 53.703 55.803 -0.043 0.000 0.904 101 Q CB 2.222 30.946 28.738 -0.024 0.000 1.238 101 Q HN 0.288 nan 8.270 nan 0.000 0.469 102 P HA 0.134 nan 4.420 nan 0.000 0.274 102 P C -1.255 175.776 177.300 -0.449 0.000 1.231 102 P CA -0.387 62.507 63.100 -0.343 0.000 0.790 102 P CB 0.825 32.304 31.700 -0.369 0.000 0.951 103 L N 3.324 124.170 121.223 -0.628 0.000 2.376 103 L HA 0.549 4.889 4.340 0.000 0.000 0.275 103 L C -1.556 174.931 176.870 -0.637 0.000 0.987 103 L CA -0.671 53.895 54.840 -0.456 0.000 0.828 103 L CB 0.795 42.702 42.059 -0.254 0.000 1.249 103 L HN 0.151 nan 8.230 nan 0.000 0.409 104 F N 5.657 125.609 119.950 0.003 0.000 2.467 104 F HA 0.645 5.172 4.527 0.000 0.000 0.336 104 F C -0.385 175.476 175.800 0.103 0.000 1.123 104 F CA -0.614 57.414 58.000 0.047 0.000 0.964 104 F CB 1.612 40.677 39.000 0.108 0.000 1.136 104 F HN 0.204 nan 8.300 nan 0.000 0.447 105 L N 3.717 125.022 121.223 0.138 0.000 2.362 105 L HA 0.681 5.021 4.340 0.000 0.000 0.271 105 L C -0.536 176.349 176.870 0.025 0.000 1.002 105 L CA -0.921 53.943 54.840 0.040 0.000 0.818 105 L CB 2.545 44.558 42.059 -0.076 0.000 1.298 105 L HN 0.608 nan 8.230 nan 0.000 0.420 106 R N 1.812 122.270 120.500 -0.070 0.000 2.514 106 R HA 0.328 4.668 4.340 0.000 0.000 0.296 106 R C -1.258 175.014 176.300 -0.047 0.000 1.012 106 R CA -0.501 55.531 56.100 -0.113 0.000 0.897 106 R CB 1.791 31.757 30.300 -0.556 0.000 1.184 106 R HN 0.748 nan 8.270 nan 0.000 0.440 107 c N 5.805 124.458 118.600 0.089 0.000 2.400 107 c HA 0.278 4.848 4.570 0.000 0.000 0.457 107 c C -0.037 174.064 174.090 0.018 0.000 1.020 107 c CA -0.404 55.897 56.329 -0.048 0.000 1.258 107 c CB -1.818 40.525 42.510 -0.278 0.000 1.532 107 c HN 0.774 nan 8.230 nan 0.000 0.537 108 H N 1.997 120.987 119.070 -0.134 0.000 2.929 108 H HA 0.419 4.975 4.556 0.000 0.000 0.317 108 H C 0.648 176.094 175.328 0.197 0.000 1.031 108 H CA 1.283 57.296 56.048 -0.057 0.000 1.466 108 H CB 0.785 30.408 29.762 -0.232 0.000 1.482 108 H HN 0.731 nan 8.280 nan 0.000 0.561 109 G N 4.863 113.655 108.800 -0.014 0.000 2.389 109 G HA2 0.139 4.099 3.960 0.000 0.000 0.317 109 G HA3 0.139 4.099 3.960 0.000 0.000 0.317 109 G C -0.588 174.211 174.900 -0.167 0.000 1.137 109 G CA -0.948 44.174 45.100 0.036 0.000 0.870 109 G HN 0.771 nan 8.290 nan 0.000 0.496 110 W N 2.522 123.542 121.300 -0.468 0.000 2.377 110 W HA -0.032 4.628 4.660 0.000 0.000 0.341 110 W C 0.802 176.835 176.519 -0.810 0.000 1.240 110 W CA 0.150 56.882 57.345 -1.022 0.000 1.311 110 W CB 0.231 29.211 29.460 -0.800 0.000 1.175 110 W HN 0.752 nan 8.180 nan 0.000 0.571 111 R N 3.892 123.428 120.500 -1.606 0.000 3.569 111 R HA -0.350 3.990 4.340 0.000 0.000 0.260 111 R C 0.715 176.574 176.300 -0.734 0.000 1.078 111 R CA 1.077 56.353 56.100 -1.374 0.000 0.716 111 R CB -1.679 27.404 30.300 -2.029 0.000 1.088 111 R HN 0.681 nan 8.270 nan 0.000 0.473 112 N N -2.674 115.814 118.700 -0.353 0.000 2.857 112 N HA -0.211 4.529 4.740 0.000 0.000 0.242 112 N C -0.133 175.407 175.510 0.051 0.000 0.983 112 N CA 1.802 54.831 53.050 -0.036 0.000 0.934 112 N CB -0.682 37.800 38.487 -0.009 0.000 1.115 112 N HN 0.328 nan 8.380 nan 0.000 0.593 113 W N 2.279 123.523 121.300 -0.092 0.000 2.345 113 W HA 0.000 4.660 4.660 0.000 0.000 0.346 113 W C 0.911 177.302 176.519 -0.214 0.000 1.243 113 W CA 0.087 57.348 57.345 -0.140 0.000 1.327 113 W CB -0.048 29.373 29.460 -0.066 0.000 1.187 113 W HN 0.005 nan 8.180 nan 0.000 0.588 114 D N 0.920 121.233 120.400 -0.144 0.000 2.458 114 D HA 0.138 4.778 4.640 0.000 0.000 0.243 114 D C -0.209 175.823 176.300 -0.447 0.000 1.146 114 D CA 0.354 54.129 54.000 -0.376 0.000 0.877 114 D CB 0.767 41.230 40.800 -0.563 0.000 1.176 114 D HN -0.152 nan 8.370 nan 0.000 0.461 115 V N 3.558 123.188 119.914 -0.474 0.000 2.448 115 V HA 0.346 4.466 4.120 0.000 0.000 0.295 115 V C -0.513 175.265 176.094 -0.526 0.000 1.025 115 V CA -0.748 61.345 62.300 -0.345 0.000 0.859 115 V CB 0.694 32.443 31.823 -0.124 0.000 0.988 115 V HN 0.396 nan 8.190 nan 0.000 0.431 116 Y N 2.339 122.548 120.300 -0.152 0.000 2.621 116 Y HA 0.527 5.077 4.550 0.000 0.000 0.334 116 Y C 0.717 176.513 175.900 -0.174 0.000 1.074 116 Y CA -1.393 56.539 58.100 -0.279 0.000 1.149 116 Y CB 1.297 39.526 38.460 -0.386 0.000 1.302 116 Y HN 0.493 nan 8.280 nan 0.000 0.501 117 K N -0.545 119.841 120.400 -0.023 0.000 3.257 117 K HA -0.133 4.187 4.320 0.000 0.000 0.270 117 K C -1.186 175.376 176.600 -0.063 0.000 0.984 117 K CA 0.170 56.454 56.287 -0.005 0.000 0.739 117 K CB -2.366 30.260 32.500 0.210 0.000 1.351 117 K HN 0.370 nan 8.250 nan 0.000 0.463 118 V N 1.792 121.626 119.914 -0.134 0.000 2.508 118 V HA 0.288 4.408 4.120 0.000 0.000 0.281 118 V C 1.087 177.147 176.094 -0.057 0.000 1.041 118 V CA -0.098 62.164 62.300 -0.064 0.000 1.016 118 V CB 0.854 32.684 31.823 0.011 0.000 0.984 118 V HN 0.220 nan 8.190 nan 0.000 0.478 119 I N 5.053 125.579 120.570 -0.074 0.000 2.498 119 I HA 0.431 4.601 4.170 0.000 0.000 0.290 119 I C -1.142 174.806 176.117 -0.281 0.000 1.032 119 I CA -0.657 60.562 61.300 -0.135 0.000 1.073 119 I CB 1.976 39.843 38.000 -0.223 0.000 1.251 119 I HN 0.460 nan 8.210 nan 0.000 0.426 120 Y N 5.238 125.417 120.300 -0.202 0.000 2.328 120 Y HA 0.487 5.038 4.550 0.000 0.000 0.337 120 Y C -0.585 175.137 175.900 -0.295 0.000 1.008 120 Y CA -0.365 57.678 58.100 -0.095 0.000 1.129 120 Y CB 1.087 39.587 38.460 0.067 0.000 1.185 120 Y HN 0.312 nan 8.280 nan 0.000 0.476 121 Y N 1.467 121.668 120.300 -0.165 0.000 2.487 121 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 121 Y C -0.152 175.623 175.900 -0.208 0.000 1.076 121 Y CA -1.601 56.312 58.100 -0.312 0.000 1.115 121 Y CB 1.816 39.776 38.460 -0.834 0.000 1.235 121 Y HN 0.335 nan 8.280 nan 0.000 0.468 122 K N 1.717 122.079 120.400 -0.063 0.000 2.578 122 K HA 0.241 4.561 4.320 0.000 0.000 0.250 122 K C -1.325 175.195 176.600 -0.134 0.000 0.955 122 K CA -0.424 55.660 56.287 -0.337 0.000 0.825 122 K CB 0.804 32.943 32.500 -0.602 0.000 1.151 122 K HN 0.778 nan 8.250 nan 0.000 0.432 123 D N 3.288 123.650 120.400 -0.063 0.000 2.837 123 D HA -0.199 4.441 4.640 0.000 0.000 0.230 123 D C 0.678 177.025 176.300 0.079 0.000 1.152 123 D CA 1.908 55.916 54.000 0.013 0.000 0.736 123 D CB -1.112 39.668 40.800 -0.033 0.000 1.084 123 D HN 1.108 nan 8.370 nan 0.000 0.429 124 G N -0.591 108.318 108.800 0.181 0.000 2.217 124 G HA2 -0.324 3.636 3.960 0.000 0.000 0.246 124 G HA3 -0.324 3.636 3.960 0.000 0.000 0.246 124 G C 0.050 175.077 174.900 0.212 0.000 0.990 124 G CA 0.393 45.618 45.100 0.208 0.000 0.627 124 G HN 0.475 nan 8.290 nan 0.000 0.522 125 E N 0.725 121.015 120.200 0.149 0.000 2.197 125 E HA 0.596 4.946 4.350 0.000 0.000 0.281 125 E C 0.417 177.064 176.600 0.078 0.000 0.995 125 E CA -0.119 56.350 56.400 0.114 0.000 0.808 125 E CB 1.524 31.244 29.700 0.033 0.000 1.093 125 E HN 0.586 nan 8.360 nan 0.000 0.394 126 A N 4.349 127.168 122.820 -0.000 0.000 2.438 126 A HA 0.094 4.415 4.320 0.000 0.000 0.280 126 A C 0.774 178.250 177.584 -0.181 0.000 1.160 126 A CA 0.033 51.887 52.037 -0.306 0.000 0.821 126 A CB -0.087 18.726 19.000 -0.313 0.000 1.101 126 A HN 0.758 nan 8.150 nan 0.000 0.515 127 L N 1.325 122.451 121.223 -0.161 0.000 2.084 127 L HA 0.122 4.462 4.340 0.000 0.000 0.202 127 L C 0.986 177.783 176.870 -0.122 0.000 1.074 127 L CA 1.153 55.944 54.840 -0.081 0.000 0.757 127 L CB -0.127 41.935 42.059 0.005 0.000 0.918 127 L HN 0.643 nan 8.230 nan 0.000 0.444 128 K N -1.731 118.584 120.400 -0.141 0.000 2.512 128 K HA 0.381 4.701 4.320 0.000 0.000 0.263 128 K C -1.767 174.704 176.600 -0.214 0.000 0.966 128 K CA -0.634 55.478 56.287 -0.292 0.000 0.851 128 K CB 2.772 34.934 32.500 -0.563 0.000 1.395 128 K HN -0.199 nan 8.250 nan 0.000 0.440 129 Y N 0.847 120.854 120.300 -0.489 0.000 2.499 129 Y HA 0.601 5.151 4.550 0.000 0.000 0.347 129 Y C -1.760 173.903 175.900 -0.395 0.000 0.987 129 Y CA -0.499 57.440 58.100 -0.269 0.000 1.044 129 Y CB 1.441 39.803 38.460 -0.164 0.000 1.245 129 Y HN 0.507 nan 8.280 nan 0.000 0.461 130 W N 6.144 127.120 121.300 -0.540 0.000 3.256 130 W HA 0.140 4.800 4.660 0.000 0.000 0.324 130 W C -0.566 175.629 176.519 -0.540 0.000 1.196 130 W CA -1.313 55.860 57.345 -0.286 0.000 1.206 130 W CB 1.464 30.932 29.460 0.015 0.000 1.385 130 W HN 0.770 nan 8.180 nan 0.000 0.522 131 Y N 1.757 122.042 120.300 -0.024 0.000 2.176 131 Y HA 0.017 4.567 4.550 0.000 0.000 0.291 131 Y C 1.076 177.077 175.900 0.168 0.000 1.122 131 Y CA 1.967 60.078 58.100 0.018 0.000 1.128 131 Y CB 0.240 38.789 38.460 0.149 0.000 1.005 131 Y HN 0.105 nan 8.280 nan 0.000 0.509 132 E N 1.658 121.883 120.200 0.042 0.000 2.301 132 E HA 0.046 4.396 4.350 0.000 0.000 0.275 132 E C -0.542 176.037 176.600 -0.036 0.000 1.030 132 E CA -0.569 55.820 56.400 -0.019 0.000 0.852 132 E CB 0.512 30.231 29.700 0.032 0.000 1.060 132 E HN 0.253 nan 8.360 nan 0.000 0.401 133 N N 2.088 120.720 118.700 -0.114 0.000 2.356 133 N HA -0.103 4.637 4.740 0.000 0.000 0.252 133 N C -0.967 174.518 175.510 -0.042 0.000 1.241 133 N CA 0.749 53.763 53.050 -0.061 0.000 0.861 133 N CB 0.176 38.601 38.487 -0.102 0.000 1.075 133 N HN 0.380 nan 8.380 nan 0.000 0.461 134 H N 1.316 120.260 119.070 -0.210 0.000 3.046 134 H HA 0.407 4.963 4.556 0.000 0.000 0.363 134 H C -0.942 174.153 175.328 -0.389 0.000 1.203 134 H CA -0.730 55.010 56.048 -0.515 0.000 1.169 134 H CB 0.654 29.639 29.762 -1.296 0.000 1.851 134 H HN 0.544 nan 8.280 nan 0.000 0.546 135 N N 2.017 120.418 118.700 -0.498 0.000 2.483 135 N HA 0.283 5.023 4.740 0.000 0.000 0.269 135 N C -0.379 174.724 175.510 -0.678 0.000 1.209 135 N CA -0.404 52.422 53.050 -0.373 0.000 0.969 135 N CB 1.093 39.476 38.487 -0.173 0.000 1.173 135 N HN 0.499 nan 8.380 nan 0.000 0.475 136 I N 0.153 120.420 120.570 -0.505 0.000 2.377 136 I HA 0.354 4.524 4.170 0.000 0.000 0.293 136 I C -0.726 175.278 176.117 -0.188 0.000 0.987 136 I CA -0.352 60.702 61.300 -0.410 0.000 1.185 136 I CB 0.891 38.476 38.000 -0.692 0.000 1.341 136 I HN 0.347 nan 8.210 nan 0.000 0.455 137 S N 8.004 123.646 115.700 -0.096 0.000 2.659 137 S HA 0.548 5.018 4.470 0.000 0.000 0.312 137 S C -0.595 173.926 174.600 -0.132 0.000 1.114 137 S CA -0.681 57.486 58.200 -0.055 0.000 1.063 137 S CB 0.752 64.034 63.200 0.137 0.000 0.996 137 S HN 0.541 nan 8.310 nan 0.000 0.478 138 I N 5.659 126.080 120.570 -0.250 0.000 2.276 138 I HA 0.142 4.312 4.170 0.000 0.000 0.290 138 I C 1.910 177.879 176.117 -0.247 0.000 1.109 138 I CA -0.405 60.779 61.300 -0.195 0.000 1.229 138 I CB 0.853 38.752 38.000 -0.169 0.000 1.452 138 I HN 0.840 nan 8.210 nan 0.000 0.497 139 T N 1.847 116.310 114.554 -0.152 0.000 2.665 139 T HA -0.201 4.150 4.350 0.000 0.000 0.268 139 T C 1.022 175.660 174.700 -0.104 0.000 1.035 139 T CA 1.231 63.260 62.100 -0.118 0.000 1.151 139 T CB -0.139 68.706 68.868 -0.038 0.000 0.862 139 T HN 0.436 nan 8.240 nan 0.000 0.438 140 N N 1.629 120.285 118.700 -0.075 0.000 2.626 140 N HA 0.550 5.290 4.740 0.000 0.000 0.249 140 N C -0.875 174.605 175.510 -0.051 0.000 1.021 140 N CA -0.320 52.698 53.050 -0.053 0.000 0.886 140 N CB 1.143 39.614 38.487 -0.028 0.000 1.149 140 N HN 0.606 nan 8.380 nan 0.000 0.517 141 A N 2.453 125.235 122.820 -0.063 0.000 2.520 141 A HA 0.399 4.720 4.320 0.000 0.000 0.245 141 A C 0.195 177.770 177.584 -0.016 0.000 1.072 141 A CA 0.377 52.386 52.037 -0.045 0.000 0.761 141 A CB -0.062 18.906 19.000 -0.053 0.000 1.004 141 A HN 0.574 nan 8.150 nan 0.000 0.499 142 T N 1.870 116.424 114.554 0.001 0.000 2.908 142 T HA 0.311 4.661 4.350 0.000 0.000 0.290 142 T C 1.285 176.000 174.700 0.025 0.000 1.034 142 T CA -0.043 62.064 62.100 0.012 0.000 1.010 142 T CB 1.701 70.577 68.868 0.013 0.000 1.068 142 T HN 0.729 nan 8.240 nan 0.000 0.481 143 V N 1.715 121.643 119.914 0.023 0.000 2.568 143 V HA -0.157 3.963 4.120 0.000 0.000 0.253 143 V C 2.024 178.140 176.094 0.037 0.000 1.072 143 V CA 2.034 64.352 62.300 0.030 0.000 1.084 143 V CB -0.576 31.262 31.823 0.024 0.000 0.676 143 V HN 0.897 nan 8.190 nan 0.000 0.469 144 E N -0.620 119.599 120.200 0.032 0.000 2.153 144 E HA -0.202 4.148 4.350 0.000 0.000 0.194 144 E C 1.633 178.263 176.600 0.050 0.000 0.988 144 E CA 1.262 57.681 56.400 0.032 0.000 0.811 144 E CB -0.192 29.522 29.700 0.023 0.000 0.746 144 E HN 0.629 nan 8.360 nan 0.000 0.466 145 D N 0.870 121.313 120.400 0.071 0.000 2.392 145 D HA -0.003 4.637 4.640 0.000 0.000 0.228 145 D C 0.227 176.650 176.300 0.205 0.000 1.003 145 D CA 0.411 54.493 54.000 0.136 0.000 0.917 145 D CB 0.077 40.944 40.800 0.111 0.000 0.890 145 D HN -0.032 nan 8.370 nan 0.000 0.532 146 S N -0.480 115.299 115.700 0.132 0.000 2.600 146 S HA 0.558 5.028 4.470 0.000 0.000 0.265 146 S C 0.780 175.446 174.600 0.111 0.000 1.325 146 S CA 0.018 58.305 58.200 0.145 0.000 1.002 146 S CB 1.706 64.959 63.200 0.088 0.000 0.921 146 S HN 0.428 nan 8.310 nan 0.000 0.554 147 G N 0.309 109.183 108.800 0.123 0.000 2.361 147 G HA2 0.261 4.222 3.960 0.000 0.000 0.331 147 G HA3 0.261 4.222 3.960 0.000 0.000 0.331 147 G C -0.616 174.331 174.900 0.079 0.000 1.324 147 G CA -0.398 44.715 45.100 0.021 0.000 0.984 147 G HN 0.937 nan 8.290 nan 0.000 0.586 148 T N -0.783 113.787 114.554 0.026 0.000 2.733 148 T HA 0.702 5.052 4.350 0.000 0.000 0.294 148 T C -0.579 174.204 174.700 0.137 0.000 0.956 148 T CA -0.338 61.846 62.100 0.139 0.000 0.987 148 T CB 0.449 69.390 68.868 0.121 0.000 0.920 148 T HN 0.582 nan 8.240 nan 0.000 0.470 149 Y N 3.360 123.779 120.300 0.198 0.000 2.453 149 Y HA 0.666 5.216 4.550 0.000 0.000 0.326 149 Y C -0.004 176.094 175.900 0.331 0.000 1.186 149 Y CA -0.700 57.538 58.100 0.229 0.000 1.200 149 Y CB 1.486 40.052 38.460 0.178 0.000 1.247 149 Y HN 0.882 nan 8.280 nan 0.000 0.482 150 Y N -1.318 119.189 120.300 0.345 0.000 2.741 150 Y HA 0.633 5.183 4.550 0.000 0.000 0.339 150 Y C -1.360 174.709 175.900 0.282 0.000 1.226 150 Y CA -2.156 56.075 58.100 0.219 0.000 1.072 150 Y CB 0.540 39.061 38.460 0.102 0.000 1.331 150 Y HN 0.839 nan 8.280 nan 0.000 0.453 151 c N 0.206 118.937 118.600 0.219 0.000 3.171 151 c HA 1.023 5.593 4.570 0.000 0.000 0.308 151 c C -0.498 173.717 174.090 0.208 0.000 1.334 151 c CA -0.038 56.328 56.329 0.061 0.000 1.473 151 c CB 1.418 43.731 42.510 -0.329 0.000 1.866 151 c HN 1.359 nan 8.230 nan 0.000 0.465 152 T N -0.801 113.875 114.554 0.204 0.000 2.906 152 T HA 0.958 5.308 4.350 0.000 0.000 0.295 152 T C -0.187 174.584 174.700 0.118 0.000 1.075 152 T CA 0.236 62.467 62.100 0.220 0.000 1.005 152 T CB 1.565 70.624 68.868 0.317 0.000 1.136 152 T HN 2.404 nan 8.240 nan 0.000 0.498 153 G N 0.390 109.262 108.800 0.121 0.000 2.548 153 G HA2 0.590 4.550 3.960 0.000 0.000 0.301 153 G HA3 0.590 4.550 3.960 0.000 0.000 0.301 153 G C -2.095 172.858 174.900 0.088 0.000 1.349 153 G CA -1.065 44.083 45.100 0.080 0.000 0.792 153 G HN 0.755 nan 8.290 nan 0.000 0.481 154 K N 0.184 120.625 120.400 0.068 0.000 2.483 154 K HA 0.600 4.920 4.320 0.000 0.000 0.256 154 K C -1.044 175.593 176.600 0.061 0.000 0.961 154 K CA -0.492 55.827 56.287 0.053 0.000 0.873 154 K CB 2.242 34.777 32.500 0.060 0.000 1.107 154 K HN 0.258 nan 8.250 nan 0.000 0.432 155 V N 3.566 123.554 119.914 0.124 0.000 2.417 155 V HA 0.245 4.365 4.120 0.000 0.000 0.291 155 V C -0.285 175.875 176.094 0.110 0.000 1.024 155 V CA -0.546 61.794 62.300 0.067 0.000 0.861 155 V CB 0.731 32.695 31.823 0.236 0.000 0.985 155 V HN 0.983 nan 8.190 nan 0.000 0.436 156 W N 5.014 126.316 121.300 0.004 0.000 4.435 156 W HA -0.261 4.399 4.660 0.000 0.000 0.351 156 W C 1.251 177.738 176.519 -0.053 0.000 1.319 156 W CA 0.647 57.958 57.345 -0.057 0.000 0.791 156 W CB -1.252 28.147 29.460 -0.101 0.000 2.419 156 W HN 0.828 nan 8.180 nan 0.000 1.406 157 Q N -3.722 116.152 119.800 0.124 0.000 2.311 157 Q HA -0.210 4.130 4.340 0.000 0.000 0.178 157 Q C 0.181 176.160 176.000 -0.035 0.000 0.596 157 Q CA 1.918 57.755 55.803 0.058 0.000 1.377 157 Q CB -1.850 26.930 28.738 0.071 0.000 1.372 157 Q HN 0.576 nan 8.270 nan 0.000 0.896 158 L N 1.231 122.379 121.223 -0.124 0.000 2.344 158 L HA 0.448 4.788 4.340 0.000 0.000 0.272 158 L C 0.127 176.639 176.870 -0.597 0.000 1.035 158 L CA -0.674 53.938 54.840 -0.379 0.000 0.807 158 L CB 1.063 42.803 42.059 -0.532 0.000 1.237 158 L HN -0.135 nan 8.230 nan 0.000 0.442 159 D N 0.420 120.466 120.400 -0.590 0.000 2.210 159 D HA 0.471 5.112 4.640 0.000 0.000 0.249 159 D C -1.338 174.549 176.300 -0.687 0.000 1.078 159 D CA 0.302 54.030 54.000 -0.453 0.000 0.875 159 D CB 0.915 41.600 40.800 -0.190 0.000 1.175 159 D HN 0.196 nan 8.370 nan 0.000 0.440 160 Y N 0.276 120.547 120.300 -0.048 0.000 2.553 160 Y HA 0.379 4.929 4.550 0.000 0.000 0.347 160 Y C -0.050 175.891 175.900 0.068 0.000 1.019 160 Y CA -1.095 56.997 58.100 -0.014 0.000 1.032 160 Y CB 1.976 40.414 38.460 -0.036 0.000 1.284 160 Y HN 0.253 nan 8.280 nan 0.000 0.466 161 E N 1.024 121.381 120.200 0.262 0.000 2.277 161 E HA 0.579 4.929 4.350 0.000 0.000 0.266 161 E C -1.163 175.558 176.600 0.202 0.000 0.901 161 E CA -0.776 55.748 56.400 0.206 0.000 0.782 161 E CB 1.601 31.373 29.700 0.120 0.000 1.228 161 E HN 0.629 nan 8.360 nan 0.000 0.424 162 S N 2.642 118.462 115.700 0.201 0.000 2.651 162 S HA 0.352 4.822 4.470 0.000 0.000 0.291 162 S C -0.034 174.626 174.600 0.099 0.000 1.141 162 S CA -0.961 57.327 58.200 0.147 0.000 1.027 162 S CB 1.408 64.682 63.200 0.123 0.000 1.043 162 S HN 0.471 nan 8.310 nan 0.000 0.530 163 E N 2.535 122.771 120.200 0.060 0.000 2.415 163 E HA 0.233 4.583 4.350 0.000 0.000 0.262 163 E C -2.006 174.629 176.600 0.058 0.000 1.038 163 E CA -1.435 54.993 56.400 0.046 0.000 0.921 163 E CB 0.123 29.878 29.700 0.091 0.000 0.950 163 E HN 0.549 nan 8.360 nan 0.000 0.438 164 P HA 0.177 nan 4.420 nan 0.000 0.274 164 P C -0.654 176.725 177.300 0.133 0.000 1.237 164 P CA -0.447 62.717 63.100 0.108 0.000 0.793 164 P CB 0.777 32.487 31.700 0.018 0.000 0.977 165 L N 2.120 123.456 121.223 0.188 0.000 2.438 165 L HA 0.457 4.797 4.340 0.000 0.000 0.270 165 L C -0.957 176.038 176.870 0.209 0.000 0.972 165 L CA -0.608 54.334 54.840 0.170 0.000 0.831 165 L CB 1.401 43.544 42.059 0.141 0.000 1.273 165 L HN 0.122 nan 8.230 nan 0.000 0.405 166 N N 5.628 124.427 118.700 0.165 0.000 2.458 166 N HA 0.491 5.231 4.740 0.000 0.000 0.270 166 N C -0.952 174.660 175.510 0.170 0.000 1.102 166 N CA 0.202 53.350 53.050 0.164 0.000 0.967 166 N CB 1.111 39.666 38.487 0.113 0.000 1.078 166 N HN 0.553 nan 8.380 nan 0.000 0.471 167 I N 1.476 122.177 120.570 0.218 0.000 2.436 167 I HA 0.251 4.421 4.170 0.000 0.000 0.289 167 I C -0.339 175.876 176.117 0.163 0.000 1.010 167 I CA -0.478 60.929 61.300 0.179 0.000 1.098 167 I CB 1.851 39.950 38.000 0.165 0.000 1.266 167 I HN 0.222 nan 8.210 nan 0.000 0.434 168 T N 5.458 120.077 114.554 0.109 0.000 2.824 168 T HA 0.452 4.803 4.350 0.000 0.000 0.282 168 T C -0.400 174.341 174.700 0.068 0.000 0.993 168 T CA -0.493 61.660 62.100 0.089 0.000 0.967 168 T CB 2.075 70.986 68.868 0.072 0.000 0.960 168 T HN 0.153 nan 8.240 nan 0.000 0.441 169 V N 5.550 125.502 119.914 0.063 0.000 2.313 169 V HA 0.448 4.569 4.120 0.000 0.000 0.278 169 V C 0.462 176.578 176.094 0.036 0.000 1.017 169 V CA -0.824 61.502 62.300 0.043 0.000 0.823 169 V CB 0.155 32.002 31.823 0.041 0.000 1.010 169 V HN 0.805 nan 8.190 nan 0.000 0.443 170 I N 1.649 122.238 120.570 0.031 0.000 3.674 170 I HA 0.639 4.810 4.170 0.000 0.000 0.287 170 I C 0.303 176.432 176.117 0.020 0.000 1.270 170 I CA -0.952 60.364 61.300 0.027 0.000 0.949 170 I CB 0.908 38.925 38.000 0.028 0.000 1.474 170 I HN 0.474 nan 8.210 nan 0.000 0.636 171 K N 0.000 120.411 120.400 0.018 0.000 2.780 171 K HA 0.000 4.320 4.320 0.000 0.000 0.191 171 K CA 0.000 56.295 56.287 0.014 0.000 0.838 171 K CB 0.000 32.508 32.500 0.013 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543