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 1ema_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHXKRH DFFKSAXPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IXADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHXVLL EFVTAAGI 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 0.000 174.582 174.600 -0.030 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 3 K N 0.181 120.563 120.400 -0.030 0.000 1.964 3 K HA 0.040 4.359 4.320 -0.002 0.000 0.218 3 K C 2.161 178.761 176.600 -0.000 0.000 1.043 3 K CA 1.807 58.081 56.287 -0.022 0.000 0.966 3 K CB -1.276 31.210 32.500 -0.023 0.000 0.739 3 K HN 0.721 nan 8.250 nan 0.000 0.443 4 G N 0.955 109.783 108.800 0.046 0.000 2.432 4 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.219 4 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.219 4 G C 1.240 176.276 174.900 0.226 0.000 1.135 4 G CA 0.785 45.980 45.100 0.159 0.000 0.767 4 G HN 0.490 nan 8.290 nan 0.000 0.550 5 E N 0.339 120.620 120.200 0.136 0.000 2.132 5 E HA -0.323 4.025 4.350 -0.002 0.000 0.218 5 E C 2.687 179.373 176.600 0.144 0.000 1.058 5 E CA 2.349 58.824 56.400 0.125 0.000 0.882 5 E CB -0.132 29.584 29.700 0.028 0.000 0.774 5 E HN 0.589 nan 8.360 nan 0.000 0.467 6 E N -0.190 120.042 120.200 0.053 0.000 2.267 6 E HA -0.186 4.163 4.350 -0.002 0.000 0.197 6 E C 2.024 178.598 176.600 -0.043 0.000 0.998 6 E CA 1.070 57.473 56.400 0.004 0.000 0.830 6 E CB -0.546 29.134 29.700 -0.032 0.000 0.751 6 E HN 0.249 nan 8.360 nan 0.000 0.491 7 L N -0.950 120.214 121.223 -0.098 0.000 2.376 7 L HA 0.255 4.593 4.340 -0.002 0.000 0.219 7 L C 1.418 178.037 176.870 -0.418 0.000 1.133 7 L CA 1.052 55.675 54.840 -0.362 0.000 0.816 7 L CB -0.925 40.762 42.059 -0.620 0.000 0.933 7 L HN 0.274 nan 8.230 nan 0.000 0.449 8 F N -2.094 117.882 119.950 0.044 0.000 2.653 8 F HA 0.140 4.665 4.527 -0.002 0.000 0.304 8 F C 2.137 177.981 175.800 0.074 0.000 1.092 8 F CA 0.021 58.066 58.000 0.073 0.000 1.279 8 F CB -0.591 38.411 39.000 0.004 0.000 1.044 8 F HN -0.160 nan 8.300 nan 0.000 0.564 9 T N -0.237 114.410 114.554 0.155 0.000 2.946 9 T HA 0.066 4.415 4.350 -0.002 0.000 0.271 9 T C 1.065 175.825 174.700 0.099 0.000 1.104 9 T CA 1.326 63.486 62.100 0.100 0.000 1.114 9 T CB -0.382 68.516 68.868 0.049 0.000 0.867 9 T HN 0.430 nan 8.240 nan 0.000 0.513 10 G N -0.619 108.255 108.800 0.122 0.000 2.975 10 G HA2 0.518 4.477 3.960 -0.002 0.000 0.291 10 G HA3 0.518 4.477 3.960 -0.002 0.000 0.291 10 G C -1.111 173.894 174.900 0.176 0.000 1.334 10 G CA -0.637 44.538 45.100 0.126 0.000 0.843 10 G HN 0.077 nan 8.290 nan 0.000 0.548 11 V N 0.354 120.356 119.914 0.146 0.000 2.529 11 V HA 0.341 4.460 4.120 -0.002 0.000 0.292 11 V C 0.083 176.261 176.094 0.141 0.000 1.028 11 V CA -0.261 62.123 62.300 0.139 0.000 1.074 11 V CB 0.812 32.685 31.823 0.084 0.000 0.958 11 V HN 0.398 nan 8.190 nan 0.000 0.481 12 V N 7.726 127.756 119.914 0.194 0.000 2.448 12 V HA 0.402 4.521 4.120 -0.002 0.000 0.295 12 V C -2.163 173.986 176.094 0.091 0.000 1.025 12 V CA -1.894 60.533 62.300 0.212 0.000 0.859 12 V CB 2.069 34.153 31.823 0.434 0.000 0.988 12 V HN 0.759 nan 8.190 nan 0.000 0.431 13 P HA 0.380 nan 4.420 nan 0.000 0.271 13 P C -0.848 176.441 177.300 -0.019 0.000 1.216 13 P CA 0.033 63.128 63.100 -0.008 0.000 0.776 13 P CB 0.880 32.581 31.700 0.001 0.000 0.881 14 I N 2.554 123.074 120.570 -0.083 0.000 2.509 14 I HA 0.400 4.568 4.170 -0.002 0.000 0.293 14 I C -0.137 175.928 176.117 -0.087 0.000 1.020 14 I CA -0.922 60.330 61.300 -0.080 0.000 1.088 14 I CB 2.025 39.939 38.000 -0.143 0.000 1.267 14 I HN 0.111 nan 8.210 nan 0.000 0.430 15 L N 6.659 127.850 121.223 -0.053 0.000 2.356 15 L HA 0.640 4.979 4.340 -0.002 0.000 0.277 15 L C -1.223 175.640 176.870 -0.013 0.000 0.996 15 L CA -0.696 54.115 54.840 -0.049 0.000 0.822 15 L CB 2.091 44.133 42.059 -0.029 0.000 1.256 15 L HN 0.301 nan 8.230 nan 0.000 0.413 16 V N 4.160 124.066 119.914 -0.014 0.000 2.487 16 V HA 0.504 4.622 4.120 -0.002 0.000 0.298 16 V C -0.538 175.606 176.094 0.083 0.000 1.028 16 V CA -0.742 61.601 62.300 0.072 0.000 0.860 16 V CB 2.096 34.013 31.823 0.157 0.000 0.991 16 V HN 0.632 nan 8.190 nan 0.000 0.427 17 E N 4.410 124.679 120.200 0.115 0.000 2.218 17 E HA 0.556 4.905 4.350 -0.002 0.000 0.263 17 E C -1.319 175.370 176.600 0.150 0.000 0.879 17 E CA -0.528 55.938 56.400 0.111 0.000 0.762 17 E CB 3.088 32.828 29.700 0.067 0.000 1.166 17 E HN 0.576 nan 8.360 nan 0.000 0.415 18 L N 2.532 123.861 121.223 0.178 0.000 2.386 18 L HA 0.493 4.831 4.340 -0.002 0.000 0.271 18 L C -1.291 175.601 176.870 0.036 0.000 0.993 18 L CA -0.491 54.447 54.840 0.163 0.000 0.819 18 L CB 1.621 43.885 42.059 0.342 0.000 1.294 18 L HN 0.188 nan 8.230 nan 0.000 0.414 19 D N 3.980 124.340 120.400 -0.067 0.000 2.425 19 D HA 0.658 5.296 4.640 -0.002 0.000 0.240 19 D C -0.366 175.713 176.300 -0.368 0.000 1.080 19 D CA 0.007 53.897 54.000 -0.184 0.000 0.836 19 D CB 2.082 42.815 40.800 -0.113 0.000 1.125 19 D HN 0.754 nan 8.370 nan 0.000 0.525 20 G N 0.685 109.029 108.800 -0.760 0.000 2.605 20 G HA2 0.505 4.464 3.960 -0.002 0.000 0.296 20 G HA3 0.505 4.464 3.960 -0.002 0.000 0.296 20 G C -1.517 172.873 174.900 -0.850 0.000 1.304 20 G CA -0.523 43.992 45.100 -0.974 0.000 0.941 20 G HN 0.255 nan 8.290 nan 0.000 0.475 21 D N 0.076 120.220 120.400 -0.427 0.000 2.602 21 D HA 0.397 5.035 4.640 -0.002 0.000 0.245 21 D C -1.232 175.070 176.300 0.003 0.000 1.325 21 D CA -0.292 53.625 54.000 -0.138 0.000 0.952 21 D CB 1.915 42.661 40.800 -0.090 0.000 1.317 21 D HN 0.192 nan 8.370 nan 0.000 0.577 22 V N 4.755 124.758 119.914 0.149 0.000 2.326 22 V HA 0.323 4.441 4.120 -0.002 0.000 0.281 22 V C 0.214 176.414 176.094 0.177 0.000 1.015 22 V CA -0.799 61.579 62.300 0.130 0.000 0.823 22 V CB 0.893 32.722 31.823 0.009 0.000 1.009 22 V HN 0.689 nan 8.190 nan 0.000 0.436 23 N N 4.188 123.002 118.700 0.189 0.000 2.740 23 N HA -0.208 4.530 4.740 -0.002 0.000 0.248 23 N C 1.187 176.756 175.510 0.099 0.000 1.062 23 N CA 1.788 54.945 53.050 0.178 0.000 0.704 23 N CB -1.049 37.577 38.487 0.232 0.000 0.968 23 N HN 1.409 nan 8.380 nan 0.000 0.547 24 G N -2.092 106.738 108.800 0.051 0.000 2.205 24 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.261 24 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.261 24 G C -0.144 174.703 174.900 -0.087 0.000 0.980 24 G CA 0.485 45.560 45.100 -0.041 0.000 0.632 24 G HN 0.700 nan 8.290 nan 0.000 0.533 25 H N 1.344 120.447 119.070 0.055 0.000 2.782 25 H HA 0.546 5.101 4.556 -0.002 0.000 0.285 25 H C 0.518 175.941 175.328 0.159 0.000 1.093 25 H CA 0.044 56.142 56.048 0.083 0.000 1.410 25 H CB 0.722 30.519 29.762 0.059 0.000 1.439 25 H HN 0.268 nan 8.280 nan 0.000 0.469 26 K N 3.637 124.154 120.400 0.194 0.000 2.143 26 K HA 0.429 4.748 4.320 -0.002 0.000 0.272 26 K C -0.839 175.896 176.600 0.225 0.000 1.001 26 K CA -0.542 55.807 56.287 0.103 0.000 0.915 26 K CB 1.008 33.510 32.500 0.003 0.000 1.047 26 K HN 0.476 nan 8.250 nan 0.000 0.458 27 F N -2.406 117.535 119.950 -0.014 0.000 2.713 27 F HA 0.588 5.114 4.527 -0.002 0.000 0.311 27 F C -1.047 174.753 175.800 0.001 0.000 1.141 27 F CA -1.002 56.990 58.000 -0.013 0.000 0.939 27 F CB 1.470 40.442 39.000 -0.046 0.000 1.325 27 F HN 0.248 nan 8.300 nan 0.000 0.453 28 S N 0.814 116.626 115.700 0.187 0.000 2.541 28 S HA 0.841 5.310 4.470 -0.002 0.000 0.280 28 S C -1.556 173.197 174.600 0.255 0.000 1.112 28 S CA -0.652 57.622 58.200 0.123 0.000 0.925 28 S CB 2.129 65.371 63.200 0.070 0.000 1.067 28 S HN 0.637 nan 8.310 nan 0.000 0.479 29 V N 2.339 122.412 119.914 0.266 0.000 2.709 29 V HA 0.644 4.762 4.120 -0.002 0.000 0.308 29 V C -0.416 175.812 176.094 0.224 0.000 1.062 29 V CA -0.602 61.891 62.300 0.322 0.000 0.901 29 V CB 2.254 34.371 31.823 0.490 0.000 1.003 29 V HN 0.811 nan 8.190 nan 0.000 0.425 30 S N 1.829 117.640 115.700 0.185 0.000 2.482 30 S HA 0.871 5.339 4.470 -0.002 0.000 0.303 30 S C 0.073 174.685 174.600 0.021 0.000 1.091 30 S CA -0.437 57.818 58.200 0.092 0.000 1.057 30 S CB 1.835 65.067 63.200 0.053 0.000 1.031 30 S HN 1.155 nan 8.310 nan 0.000 0.485 31 G N 1.635 110.380 108.800 -0.092 0.000 2.620 31 G HA2 0.709 4.668 3.960 -0.002 0.000 0.301 31 G HA3 0.709 4.668 3.960 -0.002 0.000 0.301 31 G C -1.646 173.045 174.900 -0.347 0.000 1.347 31 G CA -0.664 44.190 45.100 -0.410 0.000 0.971 31 G HN 0.579 nan 8.290 nan 0.000 0.488 32 E N -0.606 119.346 120.200 -0.413 0.000 2.383 32 E HA 0.745 5.093 4.350 -0.002 0.000 0.275 32 E C 0.012 176.420 176.600 -0.320 0.000 0.918 32 E CA -0.699 55.532 56.400 -0.281 0.000 0.764 32 E CB 2.793 32.381 29.700 -0.186 0.000 1.252 32 E HN 0.987 nan 8.360 nan 0.000 0.449 33 G N 0.977 109.632 108.800 -0.242 0.000 2.399 33 G HA2 0.301 4.260 3.960 -0.002 0.000 0.256 33 G HA3 0.301 4.260 3.960 -0.002 0.000 0.256 33 G C -1.689 173.093 174.900 -0.197 0.000 1.236 33 G CA -0.640 44.323 45.100 -0.228 0.000 0.914 33 G HN 0.574 nan 8.290 nan 0.000 0.482 34 E N -1.238 118.830 120.200 -0.221 0.000 2.433 34 E HA 0.648 4.997 4.350 -0.002 0.000 0.278 34 E C -0.498 175.888 176.600 -0.357 0.000 0.976 34 E CA -0.960 55.303 56.400 -0.228 0.000 0.793 34 E CB 2.136 31.760 29.700 -0.127 0.000 1.311 34 E HN 1.221 nan 8.360 nan 0.000 0.460 35 G N 0.206 108.715 108.800 -0.485 0.000 2.563 35 G HA2 0.487 4.446 3.960 -0.002 0.000 0.302 35 G HA3 0.487 4.446 3.960 -0.002 0.000 0.302 35 G C -1.650 173.182 174.900 -0.112 0.000 1.301 35 G CA -0.474 44.203 45.100 -0.705 0.000 0.965 35 G HN 0.437 nan 8.290 nan 0.000 0.480 36 D N 0.825 121.286 120.400 0.102 0.000 2.330 36 D HA 0.437 5.076 4.640 -0.002 0.000 0.249 36 D C 1.100 177.595 176.300 0.325 0.000 1.306 36 D CA -0.047 54.121 54.000 0.280 0.000 0.956 36 D CB 1.260 42.222 40.800 0.270 0.000 1.261 36 D HN 0.407 nan 8.370 nan 0.000 0.544 37 A N 2.148 125.222 122.820 0.424 0.000 2.131 37 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 37 A C 1.930 179.580 177.584 0.109 0.000 1.158 37 A CA 1.534 53.741 52.037 0.283 0.000 0.665 37 A CB -0.327 18.791 19.000 0.196 0.000 0.795 37 A HN 0.531 nan 8.150 nan 0.000 0.460 38 T N -1.297 113.261 114.554 0.006 0.000 2.833 38 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 38 T C 0.958 175.335 174.700 -0.539 0.000 1.054 38 T CA 1.703 63.613 62.100 -0.317 0.000 1.135 38 T CB -0.358 68.213 68.868 -0.494 0.000 0.869 38 T HN 0.683 nan 8.240 nan 0.000 0.466 39 Y N -0.156 120.235 120.300 0.152 0.000 2.531 39 Y HA 0.459 5.008 4.550 -0.002 0.000 0.249 39 Y C 1.680 177.712 175.900 0.219 0.000 1.168 39 Y CA -0.813 57.390 58.100 0.172 0.000 1.226 39 Y CB -0.109 38.468 38.460 0.194 0.000 1.177 39 Y HN 0.210 nan 8.280 nan 0.000 0.527 40 G N 1.468 110.419 108.800 0.252 0.000 2.283 40 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.280 40 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.280 40 G C 0.209 175.234 174.900 0.209 0.000 1.029 40 G CA 0.563 45.797 45.100 0.222 0.000 0.840 40 G HN 0.381 nan 8.290 nan 0.000 0.505 41 K N -0.406 120.098 120.400 0.173 0.000 2.159 41 K HA 0.756 5.074 4.320 -0.002 0.000 0.266 41 K C -0.122 176.366 176.600 -0.187 0.000 0.975 41 K CA -0.910 55.317 56.287 -0.100 0.000 0.865 41 K CB 0.661 33.163 32.500 0.003 0.000 1.087 41 K HN 0.158 nan 8.250 nan 0.000 0.446 42 L N 2.729 123.753 121.223 -0.331 0.000 2.385 42 L HA 0.418 4.757 4.340 -0.002 0.000 0.273 42 L C -0.901 175.796 176.870 -0.289 0.000 0.990 42 L CA -0.710 53.949 54.840 -0.301 0.000 0.821 42 L CB 2.517 44.443 42.059 -0.222 0.000 1.279 42 L HN 0.676 nan 8.230 nan 0.000 0.412 43 T N 4.444 118.847 114.554 -0.252 0.000 2.890 43 T HA 0.634 4.983 4.350 -0.002 0.000 0.295 43 T C -0.750 173.820 174.700 -0.217 0.000 0.993 43 T CA -0.420 61.557 62.100 -0.206 0.000 0.979 43 T CB 1.195 69.960 68.868 -0.173 0.000 0.967 43 T HN 0.168 nan 8.240 nan 0.000 0.441 44 L N 2.451 123.546 121.223 -0.214 0.000 2.424 44 L HA 0.655 4.994 4.340 -0.002 0.000 0.258 44 L C -0.489 176.138 176.870 -0.405 0.000 0.995 44 L CA -0.924 53.690 54.840 -0.377 0.000 0.821 44 L CB 2.702 44.474 42.059 -0.478 0.000 1.383 44 L HN 0.535 nan 8.230 nan 0.000 0.410 45 K N 1.607 121.657 120.400 -0.583 0.000 2.471 45 K HA 0.620 4.939 4.320 -0.002 0.000 0.252 45 K C -1.783 174.424 176.600 -0.655 0.000 0.938 45 K CA -0.380 55.653 56.287 -0.424 0.000 0.796 45 K CB 1.541 33.912 32.500 -0.215 0.000 1.161 45 K HN 0.256 nan 8.250 nan 0.000 0.425 46 F N 4.394 124.223 119.950 -0.201 0.000 2.480 46 F HA 0.547 5.073 4.527 -0.002 0.000 0.329 46 F C 0.167 175.918 175.800 -0.081 0.000 1.091 46 F CA -0.942 56.938 58.000 -0.200 0.000 0.972 46 F CB 1.365 40.185 39.000 -0.300 0.000 1.150 46 F HN 0.140 nan 8.300 nan 0.000 0.467 47 I N 2.094 122.820 120.570 0.260 0.000 2.533 47 I HA 0.163 4.332 4.170 -0.002 0.000 0.290 47 I C -0.934 175.433 176.117 0.418 0.000 1.056 47 I CA -0.581 60.897 61.300 0.297 0.000 1.057 47 I CB 1.802 39.883 38.000 0.134 0.000 1.240 47 I HN 0.601 nan 8.210 nan 0.000 0.423 48 C N 6.009 125.611 119.300 0.503 0.000 2.442 48 C HA 0.222 4.681 4.460 -0.002 0.000 0.362 48 C C 1.883 177.014 174.990 0.235 0.000 1.242 48 C CA 0.000 59.241 59.018 0.371 0.000 1.741 48 C CB -0.634 27.267 27.740 0.270 0.000 2.378 48 C HN 0.996 nan 8.230 nan 0.000 0.549 49 T N 0.945 115.617 114.554 0.196 0.000 3.023 49 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 49 T C 1.326 176.093 174.700 0.111 0.000 1.093 49 T CA 1.591 63.770 62.100 0.133 0.000 1.129 49 T CB -0.448 68.486 68.868 0.109 0.000 0.899 49 T HN 0.828 nan 8.240 nan 0.000 0.491 50 T N -1.669 112.961 114.554 0.128 0.000 3.169 50 T HA 0.576 4.925 4.350 -0.002 0.000 0.250 50 T C 1.360 176.115 174.700 0.092 0.000 1.111 50 T CA 0.196 62.360 62.100 0.106 0.000 1.010 50 T CB -0.261 68.683 68.868 0.125 0.000 0.984 50 T HN 0.909 nan 8.240 nan 0.000 0.537 51 G N 0.927 109.784 108.800 0.095 0.000 2.541 51 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.208 51 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.208 51 G C -0.730 174.210 174.900 0.066 0.000 1.191 51 G CA -0.449 44.695 45.100 0.074 0.000 1.217 51 G HN 0.420 nan 8.290 nan 0.000 0.566 52 K N 0.114 120.526 120.400 0.020 0.000 2.297 52 K HA 0.583 4.902 4.320 -0.002 0.000 0.286 52 K C 0.339 176.860 176.600 -0.132 0.000 1.053 52 K CA -0.240 56.028 56.287 -0.032 0.000 0.940 52 K CB 0.709 33.173 32.500 -0.060 0.000 1.019 52 K HN 0.975 nan 8.250 nan 0.000 0.475 53 L N 7.178 128.262 121.223 -0.232 0.000 2.499 53 L HA 0.232 4.571 4.340 -0.002 0.000 0.273 53 L C -1.339 175.255 176.870 -0.460 0.000 1.195 53 L CA -0.985 53.541 54.840 -0.523 0.000 0.882 53 L CB 1.029 42.535 42.059 -0.922 0.000 1.133 53 L HN 0.546 nan 8.230 nan 0.000 0.483 54 P HA 0.013 nan 4.420 nan 0.000 0.236 54 P C -0.302 176.782 177.300 -0.361 0.000 1.177 54 P CA 0.523 63.377 63.100 -0.410 0.000 0.773 54 P CB 0.064 31.497 31.700 -0.446 0.000 0.878 55 V N -5.306 114.290 119.914 -0.529 0.000 3.155 55 V HA 0.736 4.855 4.120 -0.002 0.000 0.313 55 V C -3.089 172.744 176.094 -0.434 0.000 1.162 55 V CA -3.256 58.701 62.300 -0.572 0.000 1.048 55 V CB 1.326 32.813 31.823 -0.559 0.000 1.092 55 V HN -0.345 nan 8.190 nan 0.000 0.447 56 P HA 0.279 nan 4.420 nan 0.000 0.279 56 P C -0.150 177.106 177.300 -0.074 0.000 1.239 56 P CA -0.007 63.004 63.100 -0.148 0.000 0.789 56 P CB 0.588 32.224 31.700 -0.106 0.000 0.933 57 W N 3.901 125.259 121.300 0.097 0.000 2.304 57 W HA -0.171 4.488 4.660 -0.002 0.000 0.315 57 W C -0.570 176.017 176.519 0.114 0.000 1.233 57 W CA 1.638 59.066 57.345 0.139 0.000 1.261 57 W CB -2.542 27.090 29.460 0.287 0.000 1.150 57 W HN 0.507 nan 8.180 nan 0.000 0.494 58 P HA -0.206 nan 4.420 nan 0.000 0.219 58 P C 1.561 179.092 177.300 0.385 0.000 1.146 58 P CA 2.816 66.155 63.100 0.398 0.000 0.808 58 P CB -0.707 31.236 31.700 0.405 0.000 0.779 59 T N -3.428 111.206 114.554 0.133 0.000 3.007 59 T HA -0.053 4.295 4.350 -0.002 0.000 0.270 59 T C 1.565 176.438 174.700 0.288 0.000 1.107 59 T CA 0.871 63.075 62.100 0.173 0.000 1.118 59 T CB -1.034 67.828 68.868 -0.009 0.000 0.889 59 T HN 0.090 nan 8.240 nan 0.000 0.506 60 L N 0.388 121.653 121.223 0.071 0.000 2.585 60 L HA 0.225 4.564 4.340 -0.002 0.000 0.226 60 L C 2.514 179.149 176.870 -0.392 0.000 1.113 60 L CA -0.165 54.499 54.840 -0.293 0.000 0.876 60 L CB -0.178 41.434 42.059 -0.745 0.000 1.072 60 L HN 0.106 nan 8.230 nan 0.000 0.468 61 V N 0.607 120.500 119.914 -0.036 0.000 2.250 61 V HA -0.366 3.753 4.120 -0.002 0.000 0.250 61 V C 2.786 178.887 176.094 0.011 0.000 1.060 61 V CA 2.813 65.083 62.300 -0.050 0.000 1.030 61 V CB -1.110 30.545 31.823 -0.281 0.000 0.643 61 V HN 0.693 nan 8.190 nan 0.000 0.445 62 T N -3.234 111.401 114.554 0.134 0.000 2.833 62 T HA -0.205 4.144 4.350 -0.002 0.000 0.269 62 T C 1.721 176.536 174.700 0.191 0.000 1.054 62 T CA 1.970 64.194 62.100 0.207 0.000 1.135 62 T CB -0.638 68.466 68.868 0.394 0.000 0.869 62 T HN 0.483 nan 8.240 nan 0.000 0.466 63 T N 1.363 115.971 114.554 0.090 0.000 2.770 63 T HA 0.204 4.553 4.350 -0.002 0.000 0.263 63 T C 0.532 175.313 174.700 0.136 0.000 1.039 63 T CA 0.437 62.567 62.100 0.049 0.000 1.142 63 T CB -0.374 68.420 68.868 -0.124 0.000 0.868 63 T HN 0.271 nan 8.240 nan 0.000 0.435 69 Q N 0.538 120.301 119.800 -0.062 0.000 2.443 69 Q HA -0.127 4.211 4.340 -0.002 0.000 0.213 69 Q C 2.058 177.753 176.000 -0.508 0.000 0.982 69 Q CA 1.987 57.506 55.803 -0.473 0.000 0.894 69 Q CB -0.160 27.881 28.738 -1.162 0.000 0.947 69 Q HN 1.136 nan 8.270 nan 0.000 0.480 70 C N -1.737 117.419 119.300 -0.239 0.000 2.491 70 C HA 0.055 4.514 4.460 -0.002 0.000 0.277 70 C C 1.489 176.013 174.990 -0.777 0.000 1.455 70 C CA -0.452 58.310 59.018 -0.428 0.000 1.758 70 C CB -1.282 26.204 27.740 -0.422 0.000 1.745 70 C HN 0.233 nan 8.230 nan 0.000 0.558 71 F N 2.024 121.858 119.950 -0.194 0.000 2.732 71 F HA 0.237 4.763 4.527 -0.002 0.000 0.303 71 F C 1.430 177.202 175.800 -0.047 0.000 1.110 71 F CA -0.035 57.908 58.000 -0.094 0.000 1.355 71 F CB -0.394 38.606 39.000 -0.000 0.000 1.081 71 F HN 0.041 nan 8.300 nan 0.000 0.565 72 S N 0.845 116.578 115.700 0.056 0.000 2.564 72 S HA 0.177 4.646 4.470 -0.002 0.000 0.278 72 S C 0.435 175.123 174.600 0.145 0.000 1.333 72 S CA -0.643 57.608 58.200 0.087 0.000 1.048 72 S CB 0.714 63.962 63.200 0.080 0.000 0.900 72 S HN 0.263 nan 8.310 nan 0.000 0.505 73 R N 2.116 122.671 120.500 0.092 0.000 2.267 73 R HA 0.173 4.512 4.340 -0.002 0.000 0.319 73 R C -1.568 174.758 176.300 0.042 0.000 1.067 73 R CA -0.132 56.020 56.100 0.086 0.000 0.936 73 R CB 0.155 30.491 30.300 0.061 0.000 1.006 73 R HN 0.558 nan 8.270 nan 0.000 0.452 74 Y N 6.210 126.480 120.300 -0.050 0.000 2.335 74 Y HA 0.320 4.868 4.550 -0.002 0.000 0.339 74 Y C -1.675 174.164 175.900 -0.102 0.000 0.987 74 Y CA -2.483 55.569 58.100 -0.081 0.000 1.140 74 Y CB 1.330 39.743 38.460 -0.077 0.000 1.173 74 Y HN 0.615 nan 8.280 nan 0.000 0.486 75 P HA -0.030 nan 4.420 nan 0.000 0.269 75 P C 0.493 177.749 177.300 -0.073 0.000 1.215 75 P CA 0.145 63.200 63.100 -0.075 0.000 0.780 75 P CB 0.946 32.565 31.700 -0.136 0.000 0.898 76 D N 0.883 121.297 120.400 0.023 0.000 2.149 76 D HA -0.214 4.425 4.640 -0.002 0.000 0.194 76 D C 1.022 177.348 176.300 0.043 0.000 1.001 76 D CA 1.357 55.383 54.000 0.044 0.000 0.849 76 D CB -0.193 40.653 40.800 0.076 0.000 0.939 76 D HN 0.569 nan 8.370 nan 0.000 0.449 80 R N 1.571 121.942 120.500 -0.216 0.000 2.316 80 R HA 0.042 4.380 4.340 -0.002 0.000 0.202 80 R C 0.640 176.667 176.300 -0.455 0.000 1.029 80 R CA 1.226 57.124 56.100 -0.337 0.000 1.018 80 R CB -0.286 29.787 30.300 -0.378 0.000 0.888 80 R HN 0.242 nan 8.270 nan 0.000 0.471 81 H N -0.241 118.762 119.070 -0.112 0.000 2.594 81 H HA 0.098 4.653 4.556 -0.002 0.000 0.279 81 H C -0.403 174.832 175.328 -0.155 0.000 1.042 81 H CA -0.326 55.664 56.048 -0.096 0.000 1.177 81 H CB 0.434 30.083 29.762 -0.189 0.000 1.524 81 H HN 0.190 nan 8.280 nan 0.000 0.537 82 D N 1.136 121.317 120.400 -0.365 0.000 2.517 82 D HA -0.060 4.579 4.640 -0.002 0.000 0.220 82 D C 1.134 177.243 176.300 -0.319 0.000 1.158 82 D CA -0.462 53.108 54.000 -0.716 0.000 0.992 82 D CB -0.573 39.594 40.800 -1.053 0.000 1.058 82 D HN 0.112 nan 8.370 nan 0.000 0.516 83 F N 2.950 122.671 119.950 -0.381 0.000 2.126 83 F HA -0.216 4.309 4.527 -0.002 0.000 0.299 83 F C 1.254 176.819 175.800 -0.391 0.000 1.096 83 F CA 1.479 59.228 58.000 -0.419 0.000 1.255 83 F CB -0.260 38.396 39.000 -0.573 0.000 0.997 83 F HN 0.187 nan 8.300 nan 0.000 0.479 84 F N 1.162 121.036 119.950 -0.126 0.000 2.063 84 F HA -0.248 4.278 4.527 -0.002 0.000 0.298 84 F C 2.436 178.130 175.800 -0.178 0.000 1.109 84 F CA 2.132 60.030 58.000 -0.170 0.000 1.212 84 F CB -1.163 37.811 39.000 -0.044 0.000 0.973 84 F HN -0.113 nan 8.300 nan 0.000 0.480 85 K N 0.125 120.466 120.400 -0.098 0.000 2.155 85 K HA -0.090 4.229 4.320 -0.002 0.000 0.203 85 K C 2.222 178.801 176.600 -0.035 0.000 1.052 85 K CA 1.349 57.575 56.287 -0.102 0.000 0.948 85 K CB -0.376 31.991 32.500 -0.223 0.000 0.728 85 K HN 0.340 nan 8.250 nan 0.000 0.448 86 S N 0.730 116.326 115.700 -0.174 0.000 2.447 86 S HA -0.000 4.469 4.470 -0.002 0.000 0.233 86 S C 1.081 175.574 174.600 -0.177 0.000 1.006 86 S CA 0.302 58.401 58.200 -0.168 0.000 0.957 86 S CB -0.148 62.934 63.200 -0.197 0.000 0.773 86 S HN 0.233 nan 8.310 nan 0.000 0.507 90 E N 1.730 121.975 120.200 0.075 0.000 2.171 90 E HA 0.294 4.643 4.350 -0.002 0.000 0.197 90 E C 1.334 177.965 176.600 0.051 0.000 0.997 90 E CA 1.832 58.266 56.400 0.057 0.000 0.810 90 E CB -0.634 29.089 29.700 0.039 0.000 0.738 90 E HN 0.687 nan 8.360 nan 0.000 0.467 91 G N -0.513 108.317 108.800 0.050 0.000 2.660 91 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.247 91 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.247 91 G C -0.968 173.961 174.900 0.048 0.000 1.328 91 G CA -0.492 44.588 45.100 -0.033 0.000 0.884 91 G HN 0.361 nan 8.290 nan 0.000 0.531 92 Y N -3.552 116.808 120.300 0.100 0.000 2.625 92 Y HA 0.757 5.306 4.550 -0.002 0.000 0.338 92 Y C -0.279 175.717 175.900 0.160 0.000 1.123 92 Y CA -1.553 56.635 58.100 0.147 0.000 1.046 92 Y CB 1.027 39.628 38.460 0.235 0.000 1.299 92 Y HN 0.781 nan 8.280 nan 0.000 0.464 93 V N 2.543 122.702 119.914 0.408 0.000 2.439 93 V HA 0.400 4.518 4.120 -0.002 0.000 0.282 93 V C -0.584 175.746 176.094 0.393 0.000 1.039 93 V CA -0.450 62.032 62.300 0.304 0.000 0.913 93 V CB 1.280 33.221 31.823 0.197 0.000 0.983 93 V HN 0.826 nan 8.190 nan 0.000 0.460 94 Q N 3.877 123.889 119.800 0.354 0.000 2.327 94 Q HA 0.520 4.859 4.340 -0.002 0.000 0.270 94 Q C -0.950 175.181 176.000 0.218 0.000 1.022 94 Q CA -0.479 55.522 55.803 0.330 0.000 0.773 94 Q CB 1.648 30.641 28.738 0.424 0.000 1.251 94 Q HN 0.809 nan 8.270 nan 0.000 0.457 95 E N 2.963 123.267 120.200 0.174 0.000 2.256 95 E HA 0.606 4.955 4.350 -0.002 0.000 0.267 95 E C -0.973 175.701 176.600 0.124 0.000 0.892 95 E CA -0.876 55.602 56.400 0.130 0.000 0.775 95 E CB 2.166 31.927 29.700 0.101 0.000 1.207 95 E HN 0.433 nan 8.360 nan 0.000 0.420 96 R N 0.531 121.088 120.500 0.095 0.000 2.799 96 R HA 0.547 4.886 4.340 -0.002 0.000 0.270 96 R C -1.212 175.097 176.300 0.015 0.000 1.010 96 R CA -0.834 55.311 56.100 0.075 0.000 0.916 96 R CB 2.511 32.855 30.300 0.075 0.000 1.228 96 R HN 0.435 nan 8.270 nan 0.000 0.469 97 T N 1.880 116.423 114.554 -0.020 0.000 2.841 97 T HA 0.525 4.874 4.350 -0.002 0.000 0.285 97 T C -0.341 174.183 174.700 -0.292 0.000 0.991 97 T CA -0.506 61.484 62.100 -0.183 0.000 0.966 97 T CB 1.143 69.856 68.868 -0.258 0.000 0.962 97 T HN 0.307 nan 8.240 nan 0.000 0.438 98 I N 3.436 123.746 120.570 -0.434 0.000 2.382 98 I HA 0.408 4.577 4.170 -0.002 0.000 0.285 98 I C -0.978 174.778 176.117 -0.601 0.000 1.007 98 I CA -0.727 60.225 61.300 -0.579 0.000 1.142 98 I CB 1.005 38.600 38.000 -0.675 0.000 1.289 98 I HN 0.539 nan 8.210 nan 0.000 0.453 99 F N 6.081 125.845 119.950 -0.309 0.000 2.391 99 F HA 0.409 4.935 4.527 -0.002 0.000 0.359 99 F C -0.053 175.544 175.800 -0.337 0.000 1.122 99 F CA -0.445 57.426 58.000 -0.215 0.000 1.120 99 F CB 0.500 39.447 39.000 -0.087 0.000 1.142 99 F HN 0.207 nan 8.300 nan 0.000 0.483 100 F N 2.907 122.840 119.950 -0.028 0.000 2.438 100 F HA 0.229 4.755 4.527 -0.002 0.000 0.356 100 F C 0.740 176.541 175.800 0.000 0.000 1.099 100 F CA -0.857 57.129 58.000 -0.024 0.000 1.185 100 F CB 0.707 39.675 39.000 -0.053 0.000 1.115 100 F HN 0.344 nan 8.300 nan 0.000 0.526 101 K N 4.023 124.509 120.400 0.142 0.000 2.472 101 K HA -0.067 4.252 4.320 -0.002 0.000 0.280 101 K C 0.081 176.729 176.600 0.080 0.000 1.028 101 K CA 0.328 56.666 56.287 0.085 0.000 1.045 101 K CB 0.125 32.658 32.500 0.056 0.000 0.902 101 K HN 0.730 nan 8.250 nan 0.000 0.478 102 D N 1.923 122.348 120.400 0.041 0.000 2.911 102 D HA -0.220 4.419 4.640 -0.002 0.000 0.227 102 D C -0.342 175.965 176.300 0.012 0.000 1.164 102 D CA 1.262 55.275 54.000 0.021 0.000 0.782 102 D CB -0.483 40.331 40.800 0.022 0.000 1.094 102 D HN 0.678 nan 8.370 nan 0.000 0.425 103 D N -1.859 118.540 120.400 -0.001 0.000 3.057 103 D HA 0.533 5.172 4.640 -0.002 0.000 0.328 103 D C 0.596 176.725 176.300 -0.286 0.000 1.317 103 D CA 0.231 54.181 54.000 -0.084 0.000 0.973 103 D CB 0.708 41.505 40.800 -0.004 0.000 1.424 103 D HN 0.001 nan 8.370 nan 0.000 0.569 104 G N -0.760 107.524 108.800 -0.860 0.000 2.588 104 G HA2 0.478 4.437 3.960 -0.002 0.000 0.278 104 G HA3 0.478 4.437 3.960 -0.002 0.000 0.278 104 G C -0.365 173.962 174.900 -0.954 0.000 1.307 104 G CA -0.263 43.979 45.100 -1.430 0.000 1.016 104 G HN 0.654 nan 8.290 nan 0.000 0.503 105 N N -2.822 115.508 118.700 -0.618 0.000 2.312 105 N HA 0.523 5.262 4.740 -0.002 0.000 0.296 105 N C -1.821 173.847 175.510 0.263 0.000 1.193 105 N CA -0.850 52.107 53.050 -0.156 0.000 0.773 105 N CB 1.720 39.998 38.487 -0.350 0.000 1.435 105 N HN 0.325 nan 8.380 nan 0.000 0.484 106 Y N -0.217 120.163 120.300 0.133 0.000 2.377 106 Y HA 0.556 5.105 4.550 -0.002 0.000 0.339 106 Y C -0.417 175.451 175.900 -0.053 0.000 1.011 106 Y CA -1.092 57.081 58.100 0.122 0.000 1.093 106 Y CB 1.858 40.417 38.460 0.165 0.000 1.201 106 Y HN 0.537 nan 8.280 nan 0.000 0.455 107 K N 1.468 121.948 120.400 0.134 0.000 2.413 107 K HA 0.596 4.915 4.320 -0.002 0.000 0.257 107 K C -0.689 175.926 176.600 0.025 0.000 0.946 107 K CA -0.504 55.801 56.287 0.031 0.000 0.823 107 K CB 1.397 33.900 32.500 0.005 0.000 1.109 107 K HN 0.706 nan 8.250 nan 0.000 0.427 108 T N -0.070 114.502 114.554 0.030 0.000 2.907 108 T HA 0.648 4.997 4.350 -0.002 0.000 0.292 108 T C -0.848 173.883 174.700 0.052 0.000 1.043 108 T CA -1.044 61.075 62.100 0.031 0.000 1.003 108 T CB 1.719 70.615 68.868 0.047 0.000 1.084 108 T HN 0.466 nan 8.240 nan 0.000 0.483 109 R N 0.885 121.416 120.500 0.051 0.000 2.533 109 R HA 0.706 5.045 4.340 -0.002 0.000 0.288 109 R C -1.762 174.586 176.300 0.080 0.000 1.039 109 R CA -0.590 55.552 56.100 0.071 0.000 0.909 109 R CB 1.673 32.006 30.300 0.055 0.000 1.195 109 R HN 1.076 nan 8.270 nan 0.000 0.438 110 A N 3.273 126.160 122.820 0.111 0.000 2.556 110 A HA 0.560 4.878 4.320 -0.002 0.000 0.294 110 A C -1.507 176.142 177.584 0.109 0.000 1.091 110 A CA -0.734 51.368 52.037 0.109 0.000 0.704 110 A CB 2.068 21.149 19.000 0.135 0.000 1.300 110 A HN 0.743 nan 8.150 nan 0.000 0.406 111 E N -0.105 120.136 120.200 0.070 0.000 2.199 111 E HA 0.486 4.835 4.350 -0.002 0.000 0.265 111 E C -1.396 175.184 176.600 -0.034 0.000 0.882 111 E CA -0.565 55.853 56.400 0.031 0.000 0.759 111 E CB 2.241 31.956 29.700 0.026 0.000 1.148 111 E HN 0.706 nan 8.360 nan 0.000 0.412 112 V N 3.803 123.615 119.914 -0.171 0.000 2.444 112 V HA 0.778 4.896 4.120 -0.002 0.000 0.294 112 V C -1.248 174.652 176.094 -0.323 0.000 1.022 112 V CA -0.160 61.977 62.300 -0.272 0.000 0.850 112 V CB 0.843 32.488 31.823 -0.296 0.000 0.992 112 V HN 0.766 nan 8.190 nan 0.000 0.426 113 K N 4.513 124.793 120.400 -0.199 0.000 2.672 113 K HA 0.562 4.881 4.320 -0.002 0.000 0.295 113 K C -1.680 174.839 176.600 -0.135 0.000 1.042 113 K CA -0.846 55.366 56.287 -0.124 0.000 0.869 113 K CB 0.894 33.374 32.500 -0.034 0.000 1.541 113 K HN 0.362 nan 8.250 nan 0.000 0.396 114 F N 1.382 121.313 119.950 -0.033 0.000 2.396 114 F HA 0.320 4.846 4.527 -0.002 0.000 0.343 114 F C 0.120 175.906 175.800 -0.023 0.000 1.104 114 F CA 0.066 58.047 58.000 -0.031 0.000 1.161 114 F CB 1.360 40.324 39.000 -0.060 0.000 1.146 114 F HN 0.338 nan 8.300 nan 0.000 0.522 115 E N 2.939 123.249 120.200 0.183 0.000 2.346 115 E HA 0.391 4.739 4.350 -0.002 0.000 0.239 115 E C 0.644 177.318 176.600 0.123 0.000 0.943 115 E CA 0.048 56.514 56.400 0.110 0.000 0.751 115 E CB 1.065 30.799 29.700 0.056 0.000 1.241 115 E HN 0.832 nan 8.360 nan 0.000 0.423 116 G N 4.619 113.481 108.800 0.103 0.000 2.536 116 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.280 116 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.280 116 G C 0.378 175.346 174.900 0.113 0.000 1.152 116 G CA 0.455 45.595 45.100 0.067 0.000 0.970 116 G HN 0.558 nan 8.290 nan 0.000 0.549 117 D N 0.186 120.654 120.400 0.114 0.000 2.363 117 D HA 0.342 4.981 4.640 -0.002 0.000 0.214 117 D C 0.850 177.327 176.300 0.294 0.000 1.093 117 D CA 0.959 55.056 54.000 0.160 0.000 0.837 117 D CB 0.040 40.863 40.800 0.038 0.000 0.948 117 D HN 0.507 nan 8.370 nan 0.000 0.507 118 T N 1.455 116.149 114.554 0.233 0.000 2.829 118 T HA 0.289 4.638 4.350 -0.002 0.000 0.282 118 T C -0.340 174.335 174.700 -0.042 0.000 0.990 118 T CA -0.816 61.346 62.100 0.103 0.000 1.028 118 T CB 1.731 70.626 68.868 0.045 0.000 0.951 118 T HN 0.068 nan 8.240 nan 0.000 0.460 119 L N 5.087 126.192 121.223 -0.197 0.000 2.281 119 L HA 0.516 4.855 4.340 -0.002 0.000 0.285 119 L C -0.877 175.904 176.870 -0.148 0.000 1.074 119 L CA -0.275 54.313 54.840 -0.420 0.000 0.817 119 L CB 0.640 42.533 42.059 -0.276 0.000 1.168 119 L HN 0.401 nan 8.230 nan 0.000 0.434 120 V N 5.316 125.143 119.914 -0.145 0.000 2.459 120 V HA 0.386 4.505 4.120 -0.002 0.000 0.295 120 V C -0.083 175.993 176.094 -0.029 0.000 1.029 120 V CA -0.835 61.434 62.300 -0.052 0.000 0.874 120 V CB 1.820 33.626 31.823 -0.029 0.000 0.985 120 V HN 0.788 nan 8.190 nan 0.000 0.438 121 N N 4.117 122.834 118.700 0.027 0.000 2.569 121 N HA 0.379 5.118 4.740 -0.002 0.000 0.254 121 N C -0.664 174.900 175.510 0.089 0.000 1.004 121 N CA -0.486 52.605 53.050 0.068 0.000 0.904 121 N CB 0.939 39.508 38.487 0.136 0.000 1.165 121 N HN 0.594 nan 8.380 nan 0.000 0.513 122 R N 3.323 123.864 120.500 0.068 0.000 2.265 122 R HA 0.534 4.873 4.340 -0.002 0.000 0.328 122 R C -0.542 175.806 176.300 0.080 0.000 0.969 122 R CA -0.568 55.574 56.100 0.070 0.000 0.832 122 R CB 0.980 31.307 30.300 0.044 0.000 1.139 122 R HN 0.499 nan 8.270 nan 0.000 0.457 123 I N 0.487 121.113 120.570 0.092 0.000 2.569 123 I HA 0.217 4.386 4.170 -0.002 0.000 0.296 123 I C -0.157 175.978 176.117 0.030 0.000 1.028 123 I CA -0.806 60.541 61.300 0.079 0.000 1.082 123 I CB 2.323 40.395 38.000 0.120 0.000 1.264 123 I HN 0.420 nan 8.210 nan 0.000 0.429 124 E N 6.516 126.720 120.200 0.007 0.000 2.165 124 E HA 0.682 5.030 4.350 -0.002 0.000 0.266 124 E C -1.591 174.973 176.600 -0.061 0.000 0.889 124 E CA -0.867 55.510 56.400 -0.038 0.000 0.756 124 E CB 1.950 31.635 29.700 -0.025 0.000 1.131 124 E HN 0.678 nan 8.360 nan 0.000 0.411 125 L N 2.328 123.474 121.223 -0.130 0.000 2.341 125 L HA 0.769 5.107 4.340 -0.002 0.000 0.278 125 L C -0.744 176.023 176.870 -0.171 0.000 1.005 125 L CA -0.704 54.036 54.840 -0.166 0.000 0.818 125 L CB 1.865 43.765 42.059 -0.264 0.000 1.259 125 L HN 0.682 nan 8.230 nan 0.000 0.418 126 K N 3.210 123.552 120.400 -0.097 0.000 2.463 126 K HA 0.706 5.025 4.320 -0.002 0.000 0.255 126 K C -0.744 175.899 176.600 0.070 0.000 0.942 126 K CA -0.377 55.889 56.287 -0.035 0.000 0.814 126 K CB 1.907 34.402 32.500 -0.007 0.000 1.122 126 K HN 0.678 nan 8.250 nan 0.000 0.425 127 G N 4.881 113.765 108.800 0.140 0.000 2.417 127 G HA2 0.639 4.598 3.960 -0.002 0.000 0.320 127 G HA3 0.639 4.598 3.960 -0.002 0.000 0.320 127 G C -0.763 174.404 174.900 0.445 0.000 1.204 127 G CA -0.718 44.662 45.100 0.467 0.000 0.923 127 G HN 0.709 nan 8.290 nan 0.000 0.466 128 I N -1.084 119.738 120.570 0.420 0.000 2.969 128 I HA 0.686 4.855 4.170 -0.002 0.000 0.307 128 I C -0.558 175.575 176.117 0.026 0.000 1.149 128 I CA -1.019 60.417 61.300 0.227 0.000 1.008 128 I CB 2.669 40.731 38.000 0.103 0.000 1.232 128 I HN 0.415 nan 8.210 nan 0.000 0.435 129 D N 1.619 122.040 120.400 0.035 0.000 2.907 129 D HA -0.188 4.451 4.640 -0.002 0.000 0.226 129 D C -0.752 175.445 176.300 -0.172 0.000 1.141 129 D CA 1.090 55.050 54.000 -0.068 0.000 0.779 129 D CB -1.177 39.560 40.800 -0.105 0.000 1.095 129 D HN 0.436 nan 8.370 nan 0.000 0.430 130 F N 0.744 120.701 119.950 0.012 0.000 2.389 130 F HA 0.259 4.785 4.527 -0.002 0.000 0.337 130 F C 1.566 177.355 175.800 -0.019 0.000 1.112 130 F CA -0.186 57.799 58.000 -0.026 0.000 1.192 130 F CB 0.750 39.715 39.000 -0.059 0.000 1.185 130 F HN -0.394 nan 8.300 nan 0.000 0.552 131 K N 1.748 122.226 120.400 0.129 0.000 2.297 131 K HA 0.278 4.597 4.320 -0.002 0.000 0.286 131 K C 1.088 177.732 176.600 0.073 0.000 1.053 131 K CA 0.246 56.577 56.287 0.073 0.000 0.940 131 K CB 1.021 33.542 32.500 0.035 0.000 1.019 131 K HN 0.797 nan 8.250 nan 0.000 0.475 132 E N 2.850 123.089 120.200 0.063 0.000 2.219 132 E HA -0.202 4.147 4.350 -0.002 0.000 0.198 132 E C 0.781 177.397 176.600 0.026 0.000 0.998 132 E CA 1.957 58.387 56.400 0.051 0.000 0.818 132 E CB -0.602 29.132 29.700 0.057 0.000 0.741 132 E HN 0.806 nan 8.360 nan 0.000 0.477 133 D N -1.673 118.741 120.400 0.023 0.000 2.501 133 D HA 0.255 4.894 4.640 -0.002 0.000 0.224 133 D C 0.936 177.241 176.300 0.008 0.000 1.202 133 D CA 0.366 54.375 54.000 0.014 0.000 0.829 133 D CB -0.161 40.649 40.800 0.016 0.000 1.023 133 D HN 0.329 nan 8.370 nan 0.000 0.499 134 G N 0.481 109.285 108.800 0.006 0.000 2.535 134 G HA2 0.019 3.978 3.960 -0.002 0.000 0.282 134 G HA3 0.019 3.978 3.960 -0.002 0.000 0.282 134 G C 0.914 175.798 174.900 -0.027 0.000 1.350 134 G CA -0.493 44.608 45.100 0.003 0.000 1.039 134 G HN -0.036 nan 8.290 nan 0.000 0.509 135 N N -0.893 117.790 118.700 -0.029 0.000 2.331 135 N HA -0.077 4.662 4.740 -0.002 0.000 0.180 135 N C 2.075 177.491 175.510 -0.157 0.000 1.019 135 N CA 0.598 53.614 53.050 -0.057 0.000 0.881 135 N CB -0.004 38.472 38.487 -0.018 0.000 0.972 135 N HN 0.319 nan 8.380 nan 0.000 0.435 136 I N 1.027 121.468 120.570 -0.214 0.000 2.188 136 I HA -0.109 4.060 4.170 -0.002 0.000 0.237 136 I C 2.251 178.052 176.117 -0.527 0.000 1.073 136 I CA 0.731 61.782 61.300 -0.414 0.000 1.359 136 I CB -0.427 37.248 38.000 -0.541 0.000 1.083 136 I HN -0.022 nan 8.210 nan 0.000 0.412 137 L N -0.003 121.009 121.223 -0.351 0.000 2.141 137 L HA -0.064 4.275 4.340 -0.002 0.000 0.209 137 L C 2.291 179.050 176.870 -0.185 0.000 1.094 137 L CA 1.249 55.906 54.840 -0.305 0.000 0.763 137 L CB -1.032 40.944 42.059 -0.139 0.000 0.908 137 L HN 0.401 nan 8.230 nan 0.000 0.437 138 G N -2.621 106.102 108.800 -0.127 0.000 2.848 138 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.208 138 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.208 138 G C 0.375 175.304 174.900 0.047 0.000 1.152 138 G CA -0.197 44.895 45.100 -0.014 0.000 0.789 138 G HN 0.569 nan 8.290 nan 0.000 0.531 139 H N -0.705 118.307 119.070 -0.097 0.000 2.677 139 H HA -0.117 4.438 4.556 -0.002 0.000 0.321 139 H C 0.860 176.166 175.328 -0.037 0.000 1.171 139 H CA 1.276 57.276 56.048 -0.081 0.000 1.139 139 H CB -1.149 28.562 29.762 -0.085 0.000 1.515 139 H HN 0.472 nan 8.280 nan 0.000 0.423 140 K N 0.436 120.841 120.400 0.009 0.000 2.358 140 K HA 0.273 4.592 4.320 -0.002 0.000 0.197 140 K C 0.904 177.528 176.600 0.039 0.000 1.025 140 K CA -0.026 56.278 56.287 0.029 0.000 1.104 140 K CB 0.910 33.418 32.500 0.014 0.000 0.855 140 K HN 0.186 nan 8.250 nan 0.000 0.531 141 L N 2.070 123.312 121.223 0.032 0.000 2.349 141 L HA 0.173 4.512 4.340 -0.002 0.000 0.275 141 L C 0.383 177.325 176.870 0.121 0.000 1.115 141 L CA -0.251 54.626 54.840 0.062 0.000 0.820 141 L CB 0.761 42.828 42.059 0.013 0.000 1.135 141 L HN 0.139 nan 8.230 nan 0.000 0.445 142 E N 1.031 121.310 120.200 0.132 0.000 2.392 142 E HA -0.025 4.324 4.350 -0.002 0.000 0.259 142 E C -0.974 175.768 176.600 0.237 0.000 1.108 142 E CA -0.201 56.297 56.400 0.163 0.000 0.916 142 E CB 0.657 30.434 29.700 0.129 0.000 0.989 142 E HN 0.336 nan 8.360 nan 0.000 0.432 143 Y N 3.860 124.228 120.300 0.114 0.000 2.736 143 Y HA 0.132 4.681 4.550 -0.002 0.000 0.339 143 Y C -0.848 175.137 175.900 0.141 0.000 1.301 143 Y CA -0.279 57.902 58.100 0.135 0.000 1.676 143 Y CB -0.842 37.678 38.460 0.100 0.000 1.725 143 Y HN 0.492 nan 8.280 nan 0.000 0.466 144 N N 0.697 119.419 118.700 0.037 0.000 3.179 144 N HA 0.365 5.103 4.740 -0.002 0.000 0.250 144 N C -2.372 173.239 175.510 0.169 0.000 1.507 144 N CA -0.989 52.085 53.050 0.040 0.000 0.883 144 N CB 1.280 39.810 38.487 0.072 0.000 1.435 144 N HN 0.098 nan 8.380 nan 0.000 0.532 145 Y N -0.807 119.496 120.300 0.005 0.000 2.544 145 Y HA 0.519 5.068 4.550 -0.002 0.000 0.342 145 Y C -1.143 174.775 175.900 0.030 0.000 1.062 145 Y CA -0.726 57.405 58.100 0.052 0.000 1.023 145 Y CB 1.868 40.356 38.460 0.047 0.000 1.308 145 Y HN 0.626 nan 8.280 nan 0.000 0.457 146 N N 0.562 119.186 118.700 -0.127 0.000 2.530 146 N HA 0.451 5.190 4.740 -0.002 0.000 0.283 146 N C -1.222 174.147 175.510 -0.235 0.000 1.238 146 N CA -0.565 52.372 53.050 -0.188 0.000 0.971 146 N CB 1.432 39.709 38.487 -0.351 0.000 1.195 146 N HN 0.470 nan 8.380 nan 0.000 0.583 147 S N -0.507 114.965 115.700 -0.379 0.000 2.541 147 S HA 0.491 4.960 4.470 -0.002 0.000 0.283 147 S C -0.761 173.484 174.600 -0.592 0.000 1.196 147 S CA -0.476 57.548 58.200 -0.294 0.000 1.062 147 S CB 0.521 63.644 63.200 -0.129 0.000 1.009 147 S HN 0.462 nan 8.310 nan 0.000 0.502 148 H N 0.400 119.445 119.070 -0.041 0.000 2.977 148 H HA 0.476 5.031 4.556 -0.002 0.000 0.350 148 H C -0.967 174.275 175.328 -0.143 0.000 1.238 148 H CA -0.891 55.103 56.048 -0.089 0.000 1.124 148 H CB 1.136 30.837 29.762 -0.101 0.000 1.866 148 H HN 0.544 nan 8.280 nan 0.000 0.550 149 N N -0.049 118.608 118.700 -0.072 0.000 2.372 149 N HA 0.512 5.250 4.740 -0.002 0.000 0.291 149 N C -1.500 173.724 175.510 -0.478 0.000 1.024 149 N CA -0.664 52.199 53.050 -0.312 0.000 0.873 149 N CB 2.381 40.515 38.487 -0.588 0.000 1.206 149 N HN 0.099 nan 8.380 nan 0.000 0.486 150 V N 2.961 122.552 119.914 -0.538 0.000 2.357 150 V HA 0.287 4.406 4.120 -0.002 0.000 0.284 150 V C -0.997 174.829 176.094 -0.446 0.000 1.018 150 V CA -0.693 61.296 62.300 -0.519 0.000 0.841 150 V CB 0.016 31.467 31.823 -0.621 0.000 0.991 150 V HN 0.589 nan 8.190 nan 0.000 0.437 151 Y N 5.298 125.636 120.300 0.063 0.000 2.327 151 Y HA 0.606 5.155 4.550 -0.002 0.000 0.336 151 Y C 0.429 176.333 175.900 0.007 0.000 1.035 151 Y CA -0.218 57.910 58.100 0.047 0.000 1.165 151 Y CB 0.819 39.299 38.460 0.034 0.000 1.181 151 Y HN 0.462 nan 8.280 nan 0.000 0.494 155 D N 1.177 121.532 120.400 -0.075 0.000 2.412 155 D HA 0.526 5.165 4.640 -0.002 0.000 0.276 155 D C 1.110 177.392 176.300 -0.030 0.000 1.196 155 D CA 0.424 54.394 54.000 -0.050 0.000 0.905 155 D CB 1.157 41.918 40.800 -0.066 0.000 1.081 155 D HN 0.761 nan 8.370 nan 0.000 0.502 156 K N 1.170 121.565 120.400 -0.009 0.000 2.281 156 K HA -0.159 4.160 4.320 -0.002 0.000 0.203 156 K C 1.903 178.508 176.600 0.008 0.000 1.046 156 K CA 2.203 58.493 56.287 0.004 0.000 0.938 156 K CB -1.150 31.357 32.500 0.012 0.000 0.737 156 K HN 0.494 nan 8.250 nan 0.000 0.458 157 Q N -0.426 119.377 119.800 0.005 0.000 2.172 157 Q HA 0.115 4.454 4.340 -0.002 0.000 0.200 157 Q C 2.368 178.376 176.000 0.013 0.000 0.964 157 Q CA 2.009 57.818 55.803 0.009 0.000 0.855 157 Q CB -0.702 nan 28.738 nan 0.000 0.918 157 Q HN 0.839 nan 8.270 nan 0.000 0.444 158 K N 0.202 120.607 120.400 0.009 0.000 2.358 158 K HA 0.339 4.658 4.320 -0.002 0.000 0.200 158 K C 0.696 177.312 176.600 0.026 0.000 1.030 158 K CA 0.418 56.715 56.287 0.017 0.000 1.097 158 K CB -0.258 nan 32.500 nan 0.000 0.862 158 K HN 0.651 nan 8.250 nan 0.000 0.534 159 N N -0.803 117.909 118.700 0.021 0.000 2.740 159 N HA -0.132 4.607 4.740 -0.002 0.000 0.248 159 N C 0.180 175.721 175.510 0.053 0.000 1.062 159 N CA 1.110 54.188 53.050 0.047 0.000 0.704 159 N CB -1.396 37.135 38.487 0.073 0.000 0.968 159 N HN 0.841 nan 8.380 nan 0.000 0.547 160 G N -0.968 107.789 108.800 -0.071 0.000 3.058 160 G HA2 0.763 4.722 3.960 -0.002 0.000 0.282 160 G HA3 0.763 4.722 3.960 -0.002 0.000 0.282 160 G C -0.639 173.995 174.900 -0.443 0.000 1.248 160 G CA -0.326 44.599 45.100 -0.292 0.000 0.822 160 G HN 0.578 nan 8.290 nan 0.000 0.579 161 I N -2.868 117.337 120.570 -0.608 0.000 2.934 161 I HA 0.802 4.971 4.170 -0.002 0.000 0.306 161 I C -1.079 174.894 176.117 -0.240 0.000 1.110 161 I CA -1.164 59.867 61.300 -0.448 0.000 1.019 161 I CB 2.634 40.238 38.000 -0.661 0.000 1.227 161 I HN 0.236 nan 8.210 nan 0.000 0.434 162 K N 2.955 123.285 120.400 -0.118 0.000 2.270 162 K HA 0.802 5.121 4.320 -0.002 0.000 0.255 162 K C -1.500 175.117 176.600 0.028 0.000 0.936 162 K CA -0.813 55.464 56.287 -0.017 0.000 0.809 162 K CB 2.654 35.164 32.500 0.016 0.000 1.131 162 K HN 0.499 nan 8.250 nan 0.000 0.427 163 V N 3.139 123.109 119.914 0.095 0.000 2.709 163 V HA 0.436 4.555 4.120 -0.002 0.000 0.308 163 V C -0.776 175.427 176.094 0.182 0.000 1.062 163 V CA -1.029 61.371 62.300 0.167 0.000 0.901 163 V CB 1.896 33.860 31.823 0.235 0.000 1.003 163 V HN 0.950 nan 8.190 nan 0.000 0.425 164 N N 3.485 122.320 118.700 0.225 0.000 2.277 164 N HA 0.763 5.501 4.740 -0.002 0.000 0.286 164 N C -1.370 174.322 175.510 0.304 0.000 1.140 164 N CA -0.330 52.759 53.050 0.066 0.000 0.799 164 N CB 3.486 41.934 38.487 -0.066 0.000 1.596 164 N HN 0.677 nan 8.380 nan 0.000 0.473 165 F N -1.803 118.090 119.950 -0.094 0.000 2.878 165 F HA 0.515 5.040 4.527 -0.002 0.000 0.322 165 F C -2.065 173.656 175.800 -0.131 0.000 1.154 165 F CA -1.071 56.894 58.000 -0.059 0.000 0.896 165 F CB 0.856 39.798 39.000 -0.096 0.000 1.313 165 F HN 0.363 nan 8.300 nan 0.000 0.451 166 K N 2.297 122.735 120.400 0.062 0.000 2.378 166 K HA 0.683 5.002 4.320 -0.002 0.000 0.252 166 K C -1.461 175.102 176.600 -0.063 0.000 0.931 166 K CA -0.896 55.361 56.287 -0.050 0.000 0.794 166 K CB 2.638 35.130 32.500 -0.014 0.000 1.181 166 K HN 0.455 nan 8.250 nan 0.000 0.425 167 I N 2.577 123.016 120.570 -0.218 0.000 2.437 167 I HA 0.337 4.506 4.170 -0.002 0.000 0.298 167 I C -0.081 175.885 176.117 -0.253 0.000 0.984 167 I CA -0.823 60.201 61.300 -0.460 0.000 1.214 167 I CB 1.572 39.226 38.000 -0.577 0.000 1.365 167 I HN 0.497 nan 8.210 nan 0.000 0.469 168 R N 4.890 125.321 120.500 -0.115 0.000 2.288 168 R HA 0.390 4.728 4.340 -0.002 0.000 0.326 168 R C -0.755 175.411 176.300 -0.223 0.000 0.959 168 R CA -0.559 55.485 56.100 -0.092 0.000 0.834 168 R CB 1.032 31.334 30.300 0.003 0.000 1.157 168 R HN 0.472 nan 8.270 nan 0.000 0.470 169 H N 2.089 121.154 119.070 -0.008 0.000 2.488 169 H HA 0.179 4.734 4.556 -0.002 0.000 0.322 169 H C -0.312 175.021 175.328 0.009 0.000 1.078 169 H CA -0.610 55.427 56.048 -0.019 0.000 1.260 169 H CB 1.246 31.042 29.762 0.056 0.000 1.425 169 H HN 0.520 nan 8.280 nan 0.000 0.471 170 N N 3.170 121.937 118.700 0.112 0.000 2.497 170 N HA 0.154 4.893 4.740 -0.002 0.000 0.268 170 N C -0.095 175.473 175.510 0.097 0.000 1.171 170 N CA -0.229 52.870 53.050 0.082 0.000 0.948 170 N CB 1.167 39.688 38.487 0.057 0.000 1.069 170 N HN 0.367 nan 8.380 nan 0.000 0.460 171 I N 1.282 121.898 120.570 0.076 0.000 2.488 171 I HA 0.015 4.184 4.170 -0.002 0.000 0.299 171 I C 1.797 177.948 176.117 0.057 0.000 0.984 171 I CA -0.445 60.894 61.300 0.065 0.000 1.250 171 I CB 1.444 39.477 38.000 0.055 0.000 1.389 171 I HN 0.671 nan 8.210 nan 0.000 0.488 172 E N 2.834 123.068 120.200 0.056 0.000 2.273 172 E HA -0.280 4.068 4.350 -0.002 0.000 0.198 172 E C 0.617 177.241 176.600 0.041 0.000 1.002 172 E CA 1.543 57.974 56.400 0.052 0.000 0.828 172 E CB -0.274 29.457 29.700 0.051 0.000 0.747 172 E HN 0.783 nan 8.360 nan 0.000 0.491 173 D N -0.414 120.007 120.400 0.036 0.000 2.328 173 D HA 0.078 4.717 4.640 -0.002 0.000 0.226 173 D C 1.357 177.674 176.300 0.028 0.000 1.066 173 D CA 0.591 54.609 54.000 0.029 0.000 0.861 173 D CB 0.469 41.285 40.800 0.026 0.000 0.912 173 D HN 0.366 nan 8.370 nan 0.000 0.521 174 G N -0.618 108.200 108.800 0.031 0.000 2.213 174 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.236 174 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.236 174 G C 0.471 175.387 174.900 0.027 0.000 0.991 174 G CA 0.339 45.455 45.100 0.027 0.000 0.629 174 G HN 0.613 nan 8.290 nan 0.000 0.517 175 S N -1.285 114.433 115.700 0.031 0.000 2.598 175 S HA 0.750 5.218 4.470 -0.002 0.000 0.267 175 S C 0.263 174.887 174.600 0.040 0.000 1.189 175 S CA 0.414 58.633 58.200 0.031 0.000 1.010 175 S CB 1.327 64.545 63.200 0.030 0.000 1.084 175 S HN 0.978 nan 8.310 nan 0.000 0.541 176 V N 1.731 121.671 119.914 0.044 0.000 2.789 176 V HA 0.481 4.600 4.120 -0.002 0.000 0.311 176 V C -1.029 175.113 176.094 0.080 0.000 1.073 176 V CA -0.677 61.657 62.300 0.057 0.000 0.921 176 V CB 1.808 33.654 31.823 0.038 0.000 1.009 176 V HN 0.838 nan 8.190 nan 0.000 0.426 177 Q N 3.702 123.578 119.800 0.127 0.000 2.368 177 Q HA 0.480 4.819 4.340 -0.002 0.000 0.263 177 Q C -1.381 174.736 176.000 0.195 0.000 1.009 177 Q CA -0.216 55.694 55.803 0.178 0.000 0.818 177 Q CB 1.352 30.227 28.738 0.228 0.000 1.239 177 Q HN 0.635 nan 8.270 nan 0.000 0.464 178 L N 2.830 124.130 121.223 0.127 0.000 2.350 178 L HA 0.748 5.087 4.340 -0.002 0.000 0.275 178 L C -0.722 176.164 176.870 0.026 0.000 1.099 178 L CA -0.181 54.696 54.840 0.062 0.000 0.808 178 L CB 1.105 43.179 42.059 0.026 0.000 1.149 178 L HN 0.881 nan 8.230 nan 0.000 0.442 179 A N 4.218 126.995 122.820 -0.072 0.000 2.466 179 A HA 0.313 4.632 4.320 -0.002 0.000 0.291 179 A C -0.575 176.933 177.584 -0.127 0.000 1.234 179 A CA -0.705 51.163 52.037 -0.281 0.000 0.752 179 A CB 0.362 19.110 19.000 -0.420 0.000 1.153 179 A HN 0.676 nan 8.150 nan 0.000 0.458 180 D N 1.914 122.241 120.400 -0.122 0.000 2.343 180 D HA 0.227 4.866 4.640 -0.002 0.000 0.255 180 D C -0.635 175.562 176.300 -0.172 0.000 1.187 180 D CA 0.776 54.724 54.000 -0.085 0.000 0.875 180 D CB 0.572 41.407 40.800 0.059 0.000 1.136 180 D HN 0.561 nan 8.370 nan 0.000 0.469 181 H N 1.885 120.571 119.070 -0.639 0.000 2.459 181 H HA 0.296 4.851 4.556 -0.002 0.000 0.332 181 H C -0.791 174.062 175.328 -0.792 0.000 1.094 181 H CA -0.237 55.371 56.048 -0.734 0.000 1.224 181 H CB 0.600 29.518 29.762 -1.406 0.000 1.449 181 H HN 0.300 nan 8.280 nan 0.000 0.484 182 Y N 1.542 121.794 120.300 -0.081 0.000 2.331 182 Y HA 0.323 4.871 4.550 -0.002 0.000 0.334 182 Y C -0.016 175.896 175.900 0.021 0.000 0.960 182 Y CA -0.653 57.450 58.100 0.005 0.000 1.130 182 Y CB 1.737 40.245 38.460 0.079 0.000 1.164 182 Y HN 0.554 nan 8.280 nan 0.000 0.458 183 Q N 3.204 123.106 119.800 0.170 0.000 2.389 183 Q HA 0.591 4.930 4.340 -0.002 0.000 0.277 183 Q C -1.940 174.139 176.000 0.132 0.000 1.082 183 Q CA -0.922 54.977 55.803 0.161 0.000 0.810 183 Q CB 2.276 31.140 28.738 0.208 0.000 1.374 183 Q HN 0.779 nan 8.270 nan 0.000 0.422 184 Q N 2.109 121.977 119.800 0.113 0.000 2.347 184 Q HA 0.537 4.876 4.340 -0.002 0.000 0.271 184 Q C -1.560 174.481 176.000 0.069 0.000 1.064 184 Q CA -0.885 54.954 55.803 0.061 0.000 0.800 184 Q CB 2.210 30.980 28.738 0.053 0.000 1.304 184 Q HN 0.537 nan 8.270 nan 0.000 0.438 185 N N 0.762 119.450 118.700 -0.020 0.000 2.296 185 N HA 0.596 5.335 4.740 -0.002 0.000 0.294 185 N C -1.559 173.955 175.510 0.006 0.000 1.033 185 N CA -0.526 52.532 53.050 0.014 0.000 0.839 185 N CB 2.166 40.575 38.487 -0.130 0.000 1.395 185 N HN 0.614 nan 8.380 nan 0.000 0.479 186 T N -1.554 113.130 114.554 0.216 0.000 2.912 186 T HA 0.629 4.977 4.350 -0.002 0.000 0.299 186 T C -3.090 171.827 174.700 0.361 0.000 1.052 186 T CA -2.166 60.082 62.100 0.247 0.000 0.996 186 T CB 2.164 71.118 68.868 0.143 0.000 1.070 186 T HN 0.074 nan 8.240 nan 0.000 0.465 187 P HA 0.370 nan 4.420 nan 0.000 0.271 187 P C 0.470 177.875 177.300 0.174 0.000 1.218 187 P CA -0.523 62.725 63.100 0.247 0.000 0.780 187 P CB 0.841 32.639 31.700 0.163 0.000 0.901 188 I N 0.348 121.003 120.570 0.142 0.000 2.429 188 I HA 0.060 4.229 4.170 -0.002 0.000 0.247 188 I C 1.644 177.804 176.117 0.071 0.000 1.099 188 I CA 0.765 62.124 61.300 0.099 0.000 1.422 188 I CB -0.603 37.445 38.000 0.080 0.000 1.112 188 I HN 0.420 nan 8.210 nan 0.000 0.430 189 G N 0.943 109.778 108.800 0.060 0.000 2.651 189 G HA2 0.010 3.969 3.960 -0.002 0.000 0.260 189 G HA3 0.010 3.969 3.960 -0.002 0.000 0.260 189 G C 0.316 175.241 174.900 0.042 0.000 1.216 189 G CA 0.033 45.158 45.100 0.042 0.000 0.913 189 G HN 0.414 nan 8.290 nan 0.000 0.535 190 D N -0.796 119.623 120.400 0.031 0.000 2.369 190 D HA 0.090 4.729 4.640 -0.002 0.000 0.211 190 D C 1.258 177.571 176.300 0.023 0.000 1.077 190 D CA 0.129 54.147 54.000 0.030 0.000 0.842 190 D CB -0.122 40.693 40.800 0.024 0.000 0.947 190 D HN 0.459 nan 8.370 nan 0.000 0.509 191 G N 1.869 110.679 108.800 0.016 0.000 2.667 191 G HA2 0.339 4.298 3.960 -0.002 0.000 0.250 191 G HA3 0.339 4.298 3.960 -0.002 0.000 0.250 191 G C -2.243 172.661 174.900 0.006 0.000 1.212 191 G CA -0.692 44.412 45.100 0.006 0.000 0.874 191 G HN 0.049 nan 8.290 nan 0.000 0.561 192 P HA 0.352 nan 4.420 nan 0.000 0.275 192 P C -0.157 177.133 177.300 -0.018 0.000 1.227 192 P CA -0.294 62.805 63.100 -0.002 0.000 0.781 192 P CB 1.356 33.052 31.700 -0.006 0.000 0.906 193 V N -0.039 119.872 119.914 -0.005 0.000 3.074 193 V HA 0.529 4.648 4.120 -0.002 0.000 0.314 193 V C -0.759 175.340 176.094 0.008 0.000 1.117 193 V CA -1.241 61.040 62.300 -0.032 0.000 1.014 193 V CB 1.926 33.736 31.823 -0.022 0.000 1.057 193 V HN 0.108 nan 8.190 nan 0.000 0.438 194 L N 2.966 124.183 121.223 -0.010 0.000 2.260 194 L HA 0.542 4.880 4.340 -0.002 0.000 0.289 194 L C -0.210 176.721 176.870 0.101 0.000 1.057 194 L CA -0.132 54.711 54.840 0.005 0.000 0.811 194 L CB 0.446 42.463 42.059 -0.069 0.000 1.184 194 L HN 0.595 nan 8.230 nan 0.000 0.429 195 L N 6.924 128.196 121.223 0.081 0.000 2.265 195 L HA 0.504 4.843 4.340 -0.002 0.000 0.288 195 L C -1.867 175.072 176.870 0.115 0.000 1.058 195 L CA -1.588 53.306 54.840 0.089 0.000 0.809 195 L CB 0.838 42.931 42.059 0.056 0.000 1.179 195 L HN 0.462 nan 8.230 nan 0.000 0.429 196 P HA 0.296 nan 4.420 nan 0.000 0.281 196 P C -1.208 176.275 177.300 0.305 0.000 1.264 196 P CA -0.646 62.669 63.100 0.358 0.000 0.824 196 P CB 1.097 33.050 31.700 0.422 0.000 1.092 197 D N 0.333 120.932 120.400 0.331 0.000 2.312 197 D HA 0.166 4.804 4.640 -0.002 0.000 0.248 197 D C 0.137 176.529 176.300 0.152 0.000 1.086 197 D CA -0.145 53.931 54.000 0.126 0.000 0.948 197 D CB 0.214 41.023 40.800 0.016 0.000 1.162 197 D HN 0.221 nan 8.370 nan 0.000 0.446 198 N N 1.936 120.704 118.700 0.113 0.000 2.357 198 N HA 0.004 4.743 4.740 -0.002 0.000 0.257 198 N C 0.173 175.794 175.510 0.184 0.000 1.250 198 N CA 0.711 53.835 53.050 0.122 0.000 0.862 198 N CB 0.100 38.645 38.487 0.096 0.000 1.066 198 N HN 0.493 nan 8.380 nan 0.000 0.468 199 H N -0.740 118.375 119.070 0.075 0.000 2.883 199 H HA 0.415 4.970 4.556 -0.002 0.000 0.277 199 H C -1.383 174.022 175.328 0.128 0.000 1.451 199 H CA -0.867 55.204 56.048 0.038 0.000 1.157 199 H CB 0.752 30.434 29.762 -0.134 0.000 1.851 199 H HN 0.519 nan 8.280 nan 0.000 0.566 200 Y N -0.297 119.971 120.300 -0.053 0.000 2.625 200 Y HA 0.683 5.231 4.550 -0.002 0.000 0.338 200 Y C -1.990 173.801 175.900 -0.180 0.000 1.123 200 Y CA -1.414 56.536 58.100 -0.249 0.000 1.046 200 Y CB 1.359 39.538 38.460 -0.469 0.000 1.299 200 Y HN 0.569 nan 8.280 nan 0.000 0.464 201 L N 2.666 123.828 121.223 -0.102 0.000 2.329 201 L HA 0.639 4.978 4.340 -0.002 0.000 0.279 201 L C -0.167 176.698 176.870 -0.007 0.000 1.014 201 L CA -1.052 53.707 54.840 -0.135 0.000 0.814 201 L CB 1.977 43.941 42.059 -0.158 0.000 1.257 201 L HN 0.790 nan 8.230 nan 0.000 0.424 202 S N 1.589 117.284 115.700 -0.008 0.000 2.433 202 S HA 0.639 5.107 4.470 -0.002 0.000 0.310 202 S C -0.244 174.359 174.600 0.005 0.000 1.097 202 S CA -0.475 57.751 58.200 0.044 0.000 1.103 202 S CB 0.860 64.119 63.200 0.098 0.000 0.992 202 S HN 0.713 nan 8.310 nan 0.000 0.469 203 T N 2.023 116.582 114.554 0.008 0.000 2.912 203 T HA 0.725 5.074 4.350 -0.002 0.000 0.288 203 T C -0.915 173.830 174.700 0.074 0.000 1.030 203 T CA -0.823 61.300 62.100 0.039 0.000 1.020 203 T CB 1.565 70.450 68.868 0.029 0.000 1.056 203 T HN 0.789 nan 8.240 nan 0.000 0.480 204 Q N 0.782 120.652 119.800 0.116 0.000 2.309 204 Q HA 0.667 5.005 4.340 -0.002 0.000 0.273 204 Q C -1.857 174.234 176.000 0.152 0.000 1.040 204 Q CA -0.889 54.997 55.803 0.137 0.000 0.834 204 Q CB 2.116 30.930 28.738 0.127 0.000 1.345 204 Q HN 0.686 nan 8.270 nan 0.000 0.414 205 S N 0.872 116.658 115.700 0.144 0.000 2.540 205 S HA 0.893 5.362 4.470 -0.002 0.000 0.275 205 S C -1.404 173.245 174.600 0.082 0.000 1.123 205 S CA -0.602 57.639 58.200 0.067 0.000 0.907 205 S CB 1.884 65.035 63.200 -0.082 0.000 1.081 205 S HN 0.857 nan 8.310 nan 0.000 0.476 206 A N 2.670 125.511 122.820 0.036 0.000 2.343 206 A HA 0.808 5.127 4.320 -0.002 0.000 0.316 206 A C -0.905 176.660 177.584 -0.032 0.000 1.104 206 A CA -0.689 51.366 52.037 0.029 0.000 0.768 206 A CB 0.564 19.596 19.000 0.055 0.000 1.213 206 A HN 0.774 nan 8.150 nan 0.000 0.456 207 L N 2.400 123.575 121.223 -0.081 0.000 2.309 207 L HA 0.724 5.063 4.340 -0.002 0.000 0.282 207 L C 0.497 177.342 176.870 -0.043 0.000 1.036 207 L CA -0.403 54.324 54.840 -0.189 0.000 0.806 207 L CB 1.736 43.420 42.059 -0.625 0.000 1.220 207 L HN 0.914 nan 8.230 nan 0.000 0.429 208 S N 1.750 117.492 115.700 0.069 0.000 2.720 208 S HA 0.764 5.233 4.470 -0.002 0.000 0.287 208 S C -1.043 173.660 174.600 0.170 0.000 1.168 208 S CA -1.008 57.291 58.200 0.165 0.000 0.832 208 S CB 2.660 65.910 63.200 0.082 0.000 1.166 208 S HN 0.462 nan 8.310 nan 0.000 0.493 209 K N 0.332 120.794 120.400 0.104 0.000 2.385 209 K HA 0.548 4.866 4.320 -0.002 0.000 0.248 209 K C -1.891 174.816 176.600 0.179 0.000 0.955 209 K CA -0.498 55.822 56.287 0.056 0.000 0.816 209 K CB 1.655 34.126 32.500 -0.048 0.000 1.250 209 K HN 0.671 nan 8.250 nan 0.000 0.434 210 D N 3.364 124.015 120.400 0.419 0.000 2.380 210 D HA 0.178 4.817 4.640 -0.002 0.000 0.230 210 D C -1.676 174.665 176.300 0.068 0.000 1.154 210 D CA -2.301 51.783 54.000 0.139 0.000 0.859 210 D CB 1.255 42.037 40.800 -0.029 0.000 1.045 210 D HN 0.179 nan 8.370 nan 0.000 0.495 211 P HA -0.133 nan 4.420 nan 0.000 0.218 211 P C 0.535 177.831 177.300 -0.007 0.000 1.146 211 P CA 0.829 63.942 63.100 0.023 0.000 0.813 211 P CB 0.211 31.919 31.700 0.014 0.000 0.778 212 N N -0.962 117.718 118.700 -0.034 0.000 2.268 212 N HA 0.045 4.783 4.740 -0.002 0.000 0.204 212 N C 0.235 175.690 175.510 -0.091 0.000 1.124 212 N CA -0.104 52.916 53.050 -0.051 0.000 0.838 212 N CB -0.205 38.255 38.487 -0.046 0.000 0.994 212 N HN 0.272 nan 8.380 nan 0.000 0.489 213 E N 1.031 121.144 120.200 -0.145 0.000 2.109 213 E HA 0.273 4.622 4.350 -0.002 0.000 0.278 213 E C 0.553 177.061 176.600 -0.154 0.000 0.954 213 E CA -0.379 55.865 56.400 -0.260 0.000 0.779 213 E CB 0.609 29.906 29.700 -0.672 0.000 1.093 213 E HN -0.092 nan 8.360 nan 0.000 0.401 214 K N 3.318 123.663 120.400 -0.091 0.000 2.314 214 K HA 0.150 4.469 4.320 -0.002 0.000 0.198 214 K C 0.265 176.875 176.600 0.017 0.000 1.045 214 K CA 0.223 56.498 56.287 -0.021 0.000 0.988 214 K CB 0.221 32.713 32.500 -0.012 0.000 0.783 214 K HN 0.430 nan 8.250 nan 0.000 0.484 215 R N 1.381 121.879 120.500 -0.002 0.000 2.726 215 R HA 0.052 4.391 4.340 -0.002 0.000 0.272 215 R C 0.047 176.473 176.300 0.209 0.000 1.097 215 R CA -0.491 55.656 56.100 0.077 0.000 1.198 215 R CB 0.205 30.543 30.300 0.063 0.000 1.114 215 R HN -0.097 nan 8.270 nan 0.000 0.550 216 D N 1.374 121.933 120.400 0.264 0.000 2.383 216 D HA 0.042 4.681 4.640 -0.002 0.000 0.252 216 D C -0.491 176.144 176.300 0.557 0.000 1.166 216 D CA 0.523 54.766 54.000 0.405 0.000 0.879 216 D CB 0.361 41.382 40.800 0.368 0.000 1.164 216 D HN 0.543 nan 8.370 nan 0.000 0.462 220 L N 5.222 126.462 121.223 0.029 0.000 2.410 220 L HA 0.938 5.277 4.340 -0.002 0.000 0.270 220 L C -1.467 175.375 176.870 -0.048 0.000 0.983 220 L CA -0.481 54.372 54.840 0.021 0.000 0.822 220 L CB 1.726 43.879 42.059 0.156 0.000 1.285 220 L HN 0.715 nan 8.230 nan 0.000 0.409 221 L N 4.516 125.692 121.223 -0.078 0.000 2.356 221 L HA 0.726 5.065 4.340 -0.002 0.000 0.277 221 L C -1.108 175.649 176.870 -0.190 0.000 0.996 221 L CA 0.195 54.941 54.840 -0.157 0.000 0.822 221 L CB 1.591 43.584 42.059 -0.110 0.000 1.256 221 L HN 0.821 nan 8.230 nan 0.000 0.413 222 E N 3.960 123.952 120.200 -0.347 0.000 2.343 222 E HA 0.492 4.840 4.350 -0.002 0.000 0.278 222 E C -2.020 174.307 176.600 -0.455 0.000 0.910 222 E CA -0.598 55.649 56.400 -0.254 0.000 0.757 222 E CB 1.489 31.110 29.700 -0.131 0.000 1.218 222 E HN 0.504 nan 8.360 nan 0.000 0.435 223 F N 2.140 122.096 119.950 0.011 0.000 2.540 223 F HA 0.575 5.100 4.527 -0.002 0.000 0.317 223 F C -0.660 175.145 175.800 0.009 0.000 1.104 223 F CA -0.696 57.318 58.000 0.022 0.000 0.913 223 F CB 2.230 41.245 39.000 0.025 0.000 1.170 223 F HN 0.167 nan 8.300 nan 0.000 0.450 224 V N 1.565 121.590 119.914 0.184 0.000 2.668 224 V HA 0.667 4.786 4.120 -0.002 0.000 0.304 224 V C -0.612 175.508 176.094 0.043 0.000 1.071 224 V CA -0.689 61.657 62.300 0.075 0.000 0.894 224 V CB 2.076 33.906 31.823 0.012 0.000 1.008 224 V HN 0.817 nan 8.190 nan 0.000 0.425 225 T N 2.585 117.127 114.554 -0.020 0.000 2.912 225 T HA 0.832 5.181 4.350 -0.002 0.000 0.299 225 T C -0.272 174.295 174.700 -0.223 0.000 1.052 225 T CA 0.095 62.140 62.100 -0.092 0.000 0.996 225 T CB 1.831 70.673 68.868 -0.043 0.000 1.070 225 T HN 1.269 nan 8.240 nan 0.000 0.465 226 A N 2.415 124.996 122.820 -0.397 0.000 2.340 226 A HA 0.931 5.250 4.320 -0.002 0.000 0.268 226 A C 0.507 177.808 177.584 -0.473 0.000 1.100 226 A CA 0.019 51.713 52.037 -0.572 0.000 0.803 226 A CB 0.092 18.371 19.000 -1.202 0.000 1.043 226 A HN 1.762 nan 8.150 nan 0.000 0.488 227 A N -0.432 122.041 122.820 -0.580 0.000 2.524 227 A HA 0.787 5.106 4.320 -0.002 0.000 0.303 227 A C 0.600 177.825 177.584 -0.598 0.000 1.195 227 A CA -0.001 51.711 52.037 -0.543 0.000 0.651 227 A CB -0.043 18.633 19.000 -0.539 0.000 1.323 227 A HN 2.645 nan 8.150 nan 0.000 0.479 228 G N -1.417 107.196 108.800 -0.311 0.000 2.157 228 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.239 228 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.239 228 G C -0.056 174.856 174.900 0.021 0.000 0.982 228 G CA 0.555 45.627 45.100 -0.046 0.000 0.650 228 G HN 1.048 nan 8.290 nan 0.000 0.527 229 I N 0.000 120.570 120.570 0.001 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.328 61.300 0.046 0.000 1.566 229 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494