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 1sci_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHLLQLTK TKEIAEILQE DATA SEQUENCE VADTYN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.516 177.584 -0.114 0.000 1.274 2 A CA 0.000 51.879 52.037 -0.264 0.000 0.836 2 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 3 F N 0.053 120.053 119.950 0.082 0.000 2.458 3 F HA 0.875 5.402 4.527 0.001 0.000 0.330 3 F C 0.754 176.654 175.800 0.168 0.000 1.082 3 F CA -0.317 57.772 58.000 0.148 0.000 0.995 3 F CB 2.059 41.066 39.000 0.012 0.000 1.170 3 F HN 1.064 nan 8.300 nan 0.000 0.478 4 A N 0.729 123.820 122.820 0.452 0.000 2.532 4 A HA 0.549 4.870 4.320 0.001 0.000 0.290 4 A C -1.791 175.725 177.584 -0.113 0.000 1.143 4 A CA -0.648 51.358 52.037 -0.052 0.000 0.728 4 A CB 1.316 20.016 19.000 -0.499 0.000 1.317 4 A HN 0.906 nan 8.150 nan 0.000 0.414 5 H N 0.526 119.422 119.070 -0.291 0.000 2.661 5 H HA 0.568 5.124 4.556 0.001 0.000 0.290 5 H C -1.505 173.649 175.328 -0.289 0.000 1.082 5 H CA -0.577 55.370 56.048 -0.169 0.000 1.234 5 H CB 0.179 29.918 29.762 -0.040 0.000 1.387 5 H HN 0.421 nan 8.280 nan 0.000 0.476 6 F N 4.126 124.172 119.950 0.160 0.000 2.396 6 F HA 0.235 4.763 4.527 0.003 0.000 0.343 6 F C -0.083 175.639 175.800 -0.131 0.000 1.104 6 F CA -0.621 57.338 58.000 -0.067 0.000 1.161 6 F CB 1.397 40.294 39.000 -0.172 0.000 1.146 6 F HN 0.223 nan 8.300 nan 0.000 0.522 7 V N 5.437 125.294 119.914 -0.095 0.000 2.326 7 V HA 0.298 4.419 4.120 0.001 0.000 0.281 7 V C -0.172 175.697 176.094 -0.375 0.000 1.015 7 V CA -0.764 61.360 62.300 -0.293 0.000 0.823 7 V CB 1.065 32.678 31.823 -0.349 0.000 1.009 7 V HN 0.509 nan 8.190 nan 0.000 0.436 8 L N 6.251 127.144 121.223 -0.549 0.000 2.290 8 L HA 0.570 4.910 4.340 0.001 0.000 0.284 8 L C -0.462 176.066 176.870 -0.571 0.000 1.078 8 L CA -0.161 54.094 54.840 -0.975 0.000 0.815 8 L CB 0.943 41.917 42.059 -1.808 0.000 1.162 8 L HN 0.477 nan 8.230 nan 0.000 0.435 9 I N 2.611 123.015 120.570 -0.278 0.000 2.382 9 I HA 0.220 4.391 4.170 0.001 0.000 0.286 9 I C 0.087 176.377 176.117 0.288 0.000 1.002 9 I CA -0.790 60.492 61.300 -0.030 0.000 1.135 9 I CB 1.273 39.196 38.000 -0.128 0.000 1.288 9 I HN 0.635 nan 8.210 nan 0.000 0.448 10 H N 2.788 122.092 119.070 0.391 0.000 2.581 10 H HA 0.437 4.994 4.556 0.002 0.000 0.369 10 H C 0.090 175.520 175.328 0.170 0.000 1.351 10 H CA -0.515 55.648 56.048 0.192 0.000 1.434 10 H CB 0.501 30.269 29.762 0.010 0.000 1.558 10 H HN 0.444 nan 8.280 nan 0.000 0.608 11 T N -0.087 114.666 114.554 0.332 0.000 2.897 11 T HA 0.369 4.720 4.350 0.001 0.000 0.278 11 T C 0.530 175.502 174.700 0.454 0.000 0.981 11 T CA -0.640 61.646 62.100 0.310 0.000 0.973 11 T CB 0.078 69.025 68.868 0.132 0.000 1.092 11 T HN 0.667 nan 8.240 nan 0.000 0.543 12 I N 0.145 120.941 120.570 0.378 0.000 2.752 12 I HA 0.232 4.403 4.170 0.001 0.000 0.287 12 I C 0.876 177.123 176.117 0.217 0.000 1.188 12 I CA -0.596 60.874 61.300 0.284 0.000 1.427 12 I CB -0.392 37.664 38.000 0.094 0.000 1.365 12 I HN 0.868 nan 8.210 nan 0.000 0.585 13 C N 1.589 121.024 119.300 0.226 0.000 5.189 13 C HA -0.216 4.245 4.460 0.001 0.000 0.253 13 C C 0.948 176.160 174.990 0.371 0.000 1.601 13 C CA 0.998 60.163 59.018 0.245 0.000 1.533 13 C CB -3.385 24.484 27.740 0.215 0.000 2.164 13 C HN 0.985 nan 8.230 nan 0.000 0.604 14 H N -0.806 118.352 119.070 0.148 0.000 2.669 14 H HA 0.608 5.165 4.556 0.001 0.000 0.318 14 H C 0.653 175.670 175.328 -0.518 0.000 1.429 14 H CA 0.162 56.153 56.048 -0.094 0.000 1.460 14 H CB 1.548 31.156 29.762 -0.256 0.000 1.784 14 H HN 0.483 nan 8.280 nan 0.000 0.750 15 G N -1.514 106.710 108.800 -0.960 0.000 2.721 15 G HA2 0.388 4.348 3.960 0.001 0.000 0.296 15 G HA3 0.388 4.348 3.960 0.001 0.000 0.296 15 G C 0.188 174.595 174.900 -0.821 0.000 1.383 15 G CA -0.038 44.455 45.100 -1.012 0.000 0.788 15 G HN 0.642 nan 8.290 nan 0.000 0.500 16 A N -0.146 122.574 122.820 -0.168 0.000 1.986 16 A HA -0.042 4.279 4.320 0.001 0.000 0.220 16 A C 1.989 179.594 177.584 0.035 0.000 1.171 16 A CA 2.211 54.326 52.037 0.131 0.000 0.640 16 A CB -1.057 18.059 19.000 0.194 0.000 0.811 16 A HN 1.076 nan 8.150 nan 0.000 0.451 17 W N -0.777 120.536 121.300 0.021 0.000 2.359 17 W HA -0.195 4.466 4.660 0.002 0.000 0.275 17 W C 1.365 177.886 176.519 0.004 0.000 1.217 17 W CA 0.971 58.309 57.345 -0.011 0.000 1.196 17 W CB -1.043 28.349 29.460 -0.114 0.000 1.129 17 W HN 0.330 nan 8.180 nan 0.000 0.566 18 I N 0.521 120.628 120.570 -0.771 0.000 2.567 18 I HA -0.151 4.020 4.170 0.001 0.000 0.257 18 I C 1.293 177.125 176.117 -0.475 0.000 1.184 18 I CA 1.034 61.853 61.300 -0.801 0.000 1.451 18 I CB -0.579 36.603 38.000 -1.363 0.000 1.089 18 I HN -0.013 nan 8.210 nan 0.000 0.441 19 W N 0.469 121.708 121.300 -0.102 0.000 3.330 19 W HA 0.128 4.789 4.660 0.002 0.000 0.348 19 W C 2.185 178.688 176.519 -0.026 0.000 1.205 19 W CA 0.089 57.376 57.345 -0.097 0.000 1.841 19 W CB -0.680 28.711 29.460 -0.116 0.000 1.084 19 W HN 0.291 nan 8.180 nan 0.000 0.665 20 H N 0.013 119.166 119.070 0.138 0.000 2.518 20 H HA -0.016 4.541 4.556 0.001 0.000 0.289 20 H C 1.106 176.487 175.328 0.089 0.000 1.051 20 H CA 1.246 57.366 56.048 0.120 0.000 1.280 20 H CB -0.079 29.756 29.762 0.121 0.000 1.380 20 H HN 0.247 nan 8.280 nan 0.000 0.566 21 K N -0.191 119.964 120.400 -0.408 0.000 2.214 21 K HA 0.057 4.378 4.320 0.001 0.000 0.201 21 K C 2.272 178.818 176.600 -0.091 0.000 1.049 21 K CA 0.475 56.590 56.287 -0.287 0.000 0.978 21 K CB 0.206 32.494 32.500 -0.354 0.000 0.842 21 K HN 0.067 nan 8.250 nan 0.000 0.474 22 L N 2.418 123.626 121.223 -0.024 0.000 2.056 22 L HA -0.093 4.247 4.340 0.001 0.000 0.207 22 L C 2.222 179.084 176.870 -0.013 0.000 1.078 22 L CA 1.792 56.638 54.840 0.009 0.000 0.749 22 L CB -0.324 41.795 42.059 0.101 0.000 0.901 22 L HN 0.005 nan 8.230 nan 0.000 0.433 23 K N -0.045 120.369 120.400 0.022 0.000 2.020 23 K HA -0.145 4.176 4.320 0.001 0.000 0.212 23 K C -0.599 176.003 176.600 0.004 0.000 1.050 23 K CA 2.025 58.311 56.287 -0.000 0.000 0.929 23 K CB -1.101 31.422 32.500 0.038 0.000 0.714 23 K HN 0.331 nan 8.250 nan 0.000 0.443 24 P HA -0.164 nan 4.420 nan 0.000 0.218 24 P C 1.488 178.790 177.300 0.002 0.000 1.149 24 P CA 0.932 64.038 63.100 0.010 0.000 0.817 24 P CB 0.012 31.722 31.700 0.017 0.000 0.785 25 L N -0.352 120.868 121.223 -0.005 0.000 2.056 25 L HA -0.082 4.259 4.340 0.001 0.000 0.207 25 L C 2.599 179.478 176.870 0.016 0.000 1.078 25 L CA 1.570 56.408 54.840 -0.004 0.000 0.749 25 L CB -1.429 40.620 42.059 -0.017 0.000 0.901 25 L HN -0.185 nan 8.230 nan 0.000 0.433 26 L N -0.845 120.383 121.223 0.009 0.000 2.083 26 L HA -0.208 4.132 4.340 0.001 0.000 0.209 26 L C 2.452 179.413 176.870 0.151 0.000 1.083 26 L CA 1.414 56.306 54.840 0.087 0.000 0.752 26 L CB -0.570 41.468 42.059 -0.034 0.000 0.899 26 L HN 0.353 nan 8.230 nan 0.000 0.433 27 E N 0.210 120.446 120.200 0.059 0.000 2.150 27 E HA -0.171 4.179 4.350 0.001 0.000 0.193 27 E C 2.178 178.750 176.600 -0.045 0.000 0.985 27 E CA 0.980 57.383 56.400 0.005 0.000 0.814 27 E CB -0.150 29.543 29.700 -0.011 0.000 0.752 27 E HN 0.482 nan 8.360 nan 0.000 0.466 28 A N 0.779 123.588 122.820 -0.018 0.000 2.172 28 A HA -0.056 4.265 4.320 0.001 0.000 0.216 28 A C 1.901 179.464 177.584 -0.035 0.000 1.154 28 A CA 0.698 52.719 52.037 -0.028 0.000 0.701 28 A CB -0.225 18.770 19.000 -0.008 0.000 0.789 28 A HN 0.148 nan 8.150 nan 0.000 0.465 29 L N -1.860 119.344 121.223 -0.031 0.000 2.607 29 L HA 0.251 4.592 4.340 0.001 0.000 0.228 29 L C 1.607 178.325 176.870 -0.253 0.000 1.123 29 L CA 0.579 55.390 54.840 -0.049 0.000 0.890 29 L CB 0.195 42.302 42.059 0.080 0.000 1.103 29 L HN 0.539 nan 8.230 nan 0.000 0.468 30 G N -1.047 107.527 108.800 -0.376 0.000 2.176 30 G HA2 -0.207 3.754 3.960 0.001 0.000 0.232 30 G HA3 -0.207 3.754 3.960 0.001 0.000 0.232 30 G C 0.238 174.630 174.900 -0.847 0.000 0.986 30 G CA -0.420 44.185 45.100 -0.826 0.000 0.643 30 G HN 0.346 nan 8.290 nan 0.000 0.522 31 H N 0.116 119.090 119.070 -0.160 0.000 2.546 31 H HA 0.549 5.106 4.556 0.001 0.000 0.365 31 H C 0.493 175.790 175.328 -0.052 0.000 1.220 31 H CA 0.391 56.441 56.048 0.003 0.000 1.386 31 H CB 1.471 31.412 29.762 0.298 0.000 1.510 31 H HN 0.256 nan 8.280 nan 0.000 0.591 32 K N 1.022 121.480 120.400 0.096 0.000 2.183 32 K HA 0.388 4.708 4.320 0.001 0.000 0.274 32 K C -1.491 175.132 176.600 0.038 0.000 1.009 32 K CA -0.529 55.708 56.287 -0.083 0.000 0.888 32 K CB 0.684 32.988 32.500 -0.326 0.000 1.078 32 K HN 0.287 nan 8.250 nan 0.000 0.459 33 V N 3.555 123.482 119.914 0.022 0.000 2.638 33 V HA 0.475 4.596 4.120 0.001 0.000 0.306 33 V C -0.821 175.299 176.094 0.044 0.000 1.052 33 V CA -0.831 61.526 62.300 0.094 0.000 0.885 33 V CB 2.174 34.024 31.823 0.046 0.000 0.999 33 V HN 0.900 nan 8.190 nan 0.000 0.424 34 T N 3.812 118.390 114.554 0.041 0.000 2.812 34 T HA 0.708 5.059 4.350 0.001 0.000 0.282 34 T C -0.184 174.381 174.700 -0.225 0.000 0.990 34 T CA -0.308 61.738 62.100 -0.090 0.000 0.960 34 T CB 1.553 70.280 68.868 -0.236 0.000 0.948 34 T HN 0.930 nan 8.240 nan 0.000 0.438 35 A N 4.578 127.303 122.820 -0.159 0.000 2.293 35 A HA 0.719 5.040 4.320 0.001 0.000 0.312 35 A C -0.284 177.268 177.584 -0.054 0.000 1.309 35 A CA -0.629 51.325 52.037 -0.138 0.000 0.839 35 A CB 0.161 19.152 19.000 -0.015 0.000 1.155 35 A HN 0.826 nan 8.150 nan 0.000 0.501 36 L N 1.389 122.557 121.223 -0.092 0.000 2.379 36 L HA 0.413 4.754 4.340 0.001 0.000 0.269 36 L C -0.368 176.591 176.870 0.148 0.000 1.084 36 L CA -0.839 53.984 54.840 -0.028 0.000 0.802 36 L CB 1.020 42.996 42.059 -0.138 0.000 1.175 36 L HN 0.502 nan 8.230 nan 0.000 0.448 37 D N 2.105 122.599 120.400 0.158 0.000 2.280 37 D HA 0.442 5.083 4.640 0.001 0.000 0.236 37 D C -0.061 176.386 176.300 0.245 0.000 1.082 37 D CA -0.239 53.923 54.000 0.270 0.000 0.834 37 D CB 1.670 42.572 40.800 0.171 0.000 1.100 37 D HN 0.237 nan 8.370 nan 0.000 0.486 38 L N 1.050 122.514 121.223 0.403 0.000 2.482 38 L HA 0.392 4.733 4.340 0.001 0.000 0.242 38 L C 1.045 178.017 176.870 0.169 0.000 1.210 38 L CA -0.889 53.982 54.840 0.052 0.000 0.819 38 L CB 0.298 42.136 42.059 -0.368 0.000 1.203 38 L HN 0.336 nan 8.230 nan 0.000 0.495 39 A N 0.963 123.855 122.820 0.120 0.000 2.565 39 A HA 0.325 4.646 4.320 0.001 0.000 0.237 39 A C 1.037 178.818 177.584 0.329 0.000 1.053 39 A CA 0.381 52.554 52.037 0.227 0.000 0.755 39 A CB -0.347 18.791 19.000 0.229 0.000 0.980 39 A HN 1.333 nan 8.150 nan 0.000 0.506 40 A N 2.184 125.137 122.820 0.223 0.000 2.798 40 A HA -0.071 4.250 4.320 0.001 0.000 0.282 40 A C 0.644 178.357 177.584 0.216 0.000 1.464 40 A CA 1.264 53.416 52.037 0.191 0.000 0.844 40 A CB -2.349 16.758 19.000 0.178 0.000 1.006 40 A HN 1.689 nan 8.150 nan 0.000 0.577 41 S N -1.777 114.066 115.700 0.239 0.000 2.568 41 S HA 0.824 5.295 4.470 0.001 0.000 0.293 41 S C 1.172 175.861 174.600 0.150 0.000 1.089 41 S CA 0.181 58.510 58.200 0.216 0.000 0.945 41 S CB 1.732 65.120 63.200 0.313 0.000 1.077 41 S HN 2.356 nan 8.310 nan 0.000 0.485 42 G N 0.935 109.825 108.800 0.151 0.000 2.622 42 G HA2 -0.306 3.655 3.960 0.001 0.000 0.307 42 G HA3 -0.306 3.655 3.960 0.001 0.000 0.307 42 G C 0.722 175.702 174.900 0.135 0.000 1.226 42 G CA 0.654 45.876 45.100 0.205 0.000 0.997 42 G HN 1.764 nan 8.290 nan 0.000 0.551 43 V N -0.780 119.203 119.914 0.116 0.000 3.342 43 V HA 0.501 4.621 4.120 0.001 0.000 0.322 43 V C 0.567 176.707 176.094 0.076 0.000 1.370 43 V CA 0.861 63.207 62.300 0.076 0.000 1.170 43 V CB -0.052 31.806 31.823 0.059 0.000 1.101 43 V HN 0.688 nan 8.190 nan 0.000 0.442 44 D N 2.646 123.104 120.400 0.097 0.000 2.455 44 D HA 0.173 4.814 4.640 0.001 0.000 0.241 44 D C -0.613 175.733 176.300 0.077 0.000 1.138 44 D CA -1.110 52.946 54.000 0.094 0.000 0.877 44 D CB 1.423 42.297 40.800 0.123 0.000 1.187 44 D HN 0.216 nan 8.370 nan 0.000 0.451 45 P HA -0.077 nan 4.420 nan 0.000 0.226 45 P C -0.079 177.249 177.300 0.048 0.000 1.153 45 P CA 0.570 63.699 63.100 0.048 0.000 0.777 45 P CB 0.364 32.089 31.700 0.041 0.000 0.794 46 R N 0.153 120.691 120.500 0.063 0.000 2.582 46 R HA 0.273 4.614 4.340 0.001 0.000 0.271 46 R C 0.649 176.983 176.300 0.057 0.000 1.078 46 R CA -0.336 55.800 56.100 0.061 0.000 1.127 46 R CB 0.357 30.706 30.300 0.081 0.000 1.038 46 R HN 0.079 nan 8.270 nan 0.000 0.500 47 Q N 1.302 121.121 119.800 0.033 0.000 2.257 47 Q HA 0.120 4.461 4.340 0.001 0.000 0.262 47 Q C 0.882 176.884 176.000 0.003 0.000 0.997 47 Q CA -0.511 55.297 55.803 0.009 0.000 0.873 47 Q CB 1.624 30.344 28.738 -0.031 0.000 1.312 47 Q HN 0.502 nan 8.270 nan 0.000 0.450 48 I N 1.792 122.360 120.570 -0.004 0.000 2.335 48 I HA -0.281 3.890 4.170 0.001 0.000 0.251 48 I C 1.219 177.199 176.117 -0.228 0.000 1.129 48 I CA 1.638 62.934 61.300 -0.006 0.000 1.402 48 I CB 0.098 38.130 38.000 0.054 0.000 1.069 48 I HN 0.622 nan 8.210 nan 0.000 0.424 49 E N 0.417 120.351 120.200 -0.442 0.000 2.401 49 E HA -0.197 4.154 4.350 0.001 0.000 0.199 49 E C 1.870 178.342 176.600 -0.213 0.000 1.023 49 E CA 0.954 56.902 56.400 -0.754 0.000 0.859 49 E CB -0.212 29.227 29.700 -0.434 0.000 0.780 49 E HN 0.617 nan 8.360 nan 0.000 0.523 50 E N -0.193 119.975 120.200 -0.053 0.000 2.442 50 E HA 0.004 4.355 4.350 0.001 0.000 0.195 50 E C -0.035 176.642 176.600 0.128 0.000 1.030 50 E CA 0.077 56.508 56.400 0.053 0.000 0.869 50 E CB 0.388 30.116 29.700 0.047 0.000 0.857 50 E HN 0.161 nan 8.360 nan 0.000 0.505 51 I N 0.702 121.388 120.570 0.193 0.000 2.331 51 I HA 0.153 4.324 4.170 0.001 0.000 0.292 51 I C 1.249 177.592 176.117 0.377 0.000 0.998 51 I CA -0.043 61.408 61.300 0.252 0.000 1.267 51 I CB 1.072 39.262 38.000 0.317 0.000 1.386 51 I HN -0.067 nan 8.210 nan 0.000 0.476 52 G N 4.075 112.983 108.800 0.181 0.000 3.044 52 G HA2 0.239 4.200 3.960 0.001 0.000 0.223 52 G HA3 0.239 4.200 3.960 0.001 0.000 0.223 52 G C 0.323 175.213 174.900 -0.016 0.000 1.123 52 G CA 0.383 45.592 45.100 0.180 0.000 0.765 52 G HN 0.674 nan 8.290 nan 0.000 0.546 53 S N -1.967 113.469 115.700 -0.440 0.000 2.611 53 S HA 0.448 4.919 4.470 0.001 0.000 0.268 53 S C 0.060 174.048 174.600 -1.020 0.000 1.156 53 S CA -0.617 57.209 58.200 -0.624 0.000 0.817 53 S CB 0.698 63.801 63.200 -0.160 0.000 1.122 53 S HN -0.102 nan 8.310 nan 0.000 0.466 54 F N 1.489 121.041 119.950 -0.663 0.000 2.293 54 F HA 0.049 4.576 4.527 0.001 0.000 0.300 54 F C 1.555 177.347 175.800 -0.013 0.000 1.086 54 F CA 1.756 59.641 58.000 -0.193 0.000 1.375 54 F CB -0.372 38.714 39.000 0.142 0.000 1.045 54 F HN 0.745 nan 8.300 nan 0.000 0.516 55 D N -0.359 120.123 120.400 0.138 0.000 2.097 55 D HA -0.153 4.488 4.640 0.001 0.000 0.197 55 D C 2.092 178.424 176.300 0.053 0.000 0.984 55 D CA 1.467 55.540 54.000 0.122 0.000 0.826 55 D CB -0.190 40.661 40.800 0.087 0.000 0.973 55 D HN 0.330 nan 8.370 nan 0.000 0.460 56 E N -0.557 119.634 120.200 -0.015 0.000 2.110 56 E HA -0.203 4.147 4.350 0.001 0.000 0.193 56 E C 1.739 178.360 176.600 0.035 0.000 0.988 56 E CA 0.546 56.948 56.400 0.003 0.000 0.804 56 E CB -0.152 29.537 29.700 -0.018 0.000 0.745 56 E HN 0.365 nan 8.360 nan 0.000 0.458 57 Y N 1.403 121.600 120.300 -0.172 0.000 2.256 57 Y HA -0.184 4.367 4.550 0.002 0.000 0.288 57 Y C 1.969 177.848 175.900 -0.035 0.000 1.155 57 Y CA 1.365 59.390 58.100 -0.126 0.000 1.203 57 Y CB -0.163 38.110 38.460 -0.310 0.000 0.980 57 Y HN -0.134 nan 8.280 nan 0.000 0.530 58 S N 0.649 116.273 115.700 -0.126 0.000 2.562 58 S HA -0.101 4.370 4.470 0.001 0.000 0.221 58 S C 1.756 176.324 174.600 -0.053 0.000 0.975 58 S CA 0.539 58.651 58.200 -0.145 0.000 0.918 58 S CB -0.297 62.922 63.200 0.031 0.000 0.772 58 S HN 0.533 nan 8.310 nan 0.000 0.531 59 E N 2.384 122.580 120.200 -0.007 0.000 2.113 59 E HA -0.221 4.130 4.350 0.001 0.000 0.210 59 E C -1.136 175.486 176.600 0.038 0.000 1.040 59 E CA 2.098 58.519 56.400 0.035 0.000 0.847 59 E CB -1.320 28.407 29.700 0.046 0.000 0.755 59 E HN 0.322 nan 8.360 nan 0.000 0.459 60 P HA -0.145 nan 4.420 nan 0.000 0.216 60 P C 1.710 179.038 177.300 0.047 0.000 1.150 60 P CA 1.173 64.294 63.100 0.034 0.000 0.843 60 P CB -0.213 31.498 31.700 0.018 0.000 0.787 61 L N -1.074 120.150 121.223 0.001 0.000 2.027 61 L HA -0.094 4.247 4.340 0.001 0.000 0.206 61 L C 2.120 179.050 176.870 0.100 0.000 1.074 61 L CA 1.735 56.587 54.840 0.020 0.000 0.745 61 L CB -1.363 40.671 42.059 -0.041 0.000 0.898 61 L HN -0.128 nan 8.230 nan 0.000 0.433 62 L N -1.016 120.272 121.223 0.108 0.000 2.046 62 L HA -0.200 4.141 4.340 0.001 0.000 0.208 62 L C 2.336 179.270 176.870 0.106 0.000 1.077 62 L CA 1.749 56.701 54.840 0.187 0.000 0.747 62 L CB -1.141 41.048 42.059 0.217 0.000 0.896 62 L HN 0.274 nan 8.230 nan 0.000 0.432 63 T N -0.297 114.310 114.554 0.089 0.000 2.821 63 T HA -0.201 4.150 4.350 0.001 0.000 0.267 63 T C 1.588 176.290 174.700 0.004 0.000 1.046 63 T CA 1.314 63.444 62.100 0.051 0.000 1.139 63 T CB -0.332 68.576 68.868 0.067 0.000 0.871 63 T HN 0.240 nan 8.240 nan 0.000 0.454 64 F N 1.834 121.733 119.950 -0.086 0.000 2.102 64 F HA -0.019 4.510 4.527 0.003 0.000 0.298 64 F C 1.862 177.545 175.800 -0.194 0.000 1.105 64 F CA 1.160 59.095 58.000 -0.108 0.000 1.239 64 F CB -0.467 38.476 39.000 -0.095 0.000 0.991 64 F HN 0.039 nan 8.300 nan 0.000 0.474 65 L N 0.053 121.122 121.223 -0.257 0.000 2.083 65 L HA -0.184 4.157 4.340 0.001 0.000 0.209 65 L C 2.431 178.827 176.870 -0.791 0.000 1.083 65 L CA 1.631 56.130 54.840 -0.568 0.000 0.752 65 L CB -0.840 40.848 42.059 -0.617 0.000 0.899 65 L HN 0.170 nan 8.230 nan 0.000 0.433 66 E N 1.007 120.795 120.200 -0.687 0.000 2.110 66 E HA -0.206 4.144 4.350 0.001 0.000 0.193 66 E C 2.015 178.448 176.600 -0.278 0.000 0.988 66 E CA 1.507 57.661 56.400 -0.411 0.000 0.804 66 E CB -0.112 29.532 29.700 -0.095 0.000 0.745 66 E HN 0.362 nan 8.360 nan 0.000 0.458 67 A N 0.256 122.891 122.820 -0.308 0.000 2.209 67 A HA 0.090 4.411 4.320 0.001 0.000 0.212 67 A C 0.753 178.153 177.584 -0.306 0.000 1.158 67 A CA 0.057 51.936 52.037 -0.264 0.000 0.742 67 A CB -0.480 18.371 19.000 -0.250 0.000 0.790 67 A HN 0.242 nan 8.150 nan 0.000 0.472 68 L N 1.275 122.263 121.223 -0.391 0.000 2.418 68 L HA 0.202 4.543 4.340 0.001 0.000 0.274 68 L C -2.262 174.502 176.870 -0.176 0.000 1.135 68 L CA -1.822 52.830 54.840 -0.313 0.000 0.870 68 L CB 0.621 42.473 42.059 -0.344 0.000 1.154 68 L HN 0.054 nan 8.230 nan 0.000 0.462 69 P HA 0.088 nan 4.420 nan 0.000 0.269 69 P C -2.404 174.865 177.300 -0.052 0.000 1.209 69 P CA -0.889 62.169 63.100 -0.069 0.000 0.776 69 P CB -0.057 31.613 31.700 -0.049 0.000 0.876 70 P HA 0.007 nan 4.420 nan 0.000 0.263 70 P C 1.011 178.304 177.300 -0.012 0.000 1.175 70 P CA 1.561 64.652 63.100 -0.015 0.000 0.761 70 P CB 0.012 31.709 31.700 -0.005 0.000 0.794 71 G N 1.749 110.545 108.800 -0.006 0.000 2.217 71 G HA2 -0.235 3.726 3.960 0.001 0.000 0.246 71 G HA3 -0.235 3.726 3.960 0.001 0.000 0.246 71 G C 0.033 174.931 174.900 -0.004 0.000 0.990 71 G CA -0.337 44.762 45.100 -0.001 0.000 0.627 71 G HN 0.566 nan 8.290 nan 0.000 0.522 72 E N 1.229 121.420 120.200 -0.016 0.000 2.194 72 E HA 0.473 4.824 4.350 0.001 0.000 0.284 72 E C 0.016 176.599 176.600 -0.027 0.000 1.035 72 E CA -0.082 56.309 56.400 -0.014 0.000 0.836 72 E CB 0.715 30.402 29.700 -0.021 0.000 1.070 72 E HN 0.365 nan 8.360 nan 0.000 0.401 73 K N 1.507 121.898 120.400 -0.014 0.000 2.267 73 K HA 0.544 4.865 4.320 0.001 0.000 0.246 73 K C -0.540 176.028 176.600 -0.053 0.000 0.954 73 K CA -0.844 55.426 56.287 -0.029 0.000 0.824 73 K CB 2.004 34.498 32.500 -0.010 0.000 1.167 73 K HN 0.291 nan 8.250 nan 0.000 0.431 74 V N -1.351 118.509 119.914 -0.090 0.000 3.074 74 V HA 0.622 4.743 4.120 0.001 0.000 0.314 74 V C -0.648 175.363 176.094 -0.140 0.000 1.117 74 V CA -1.095 61.112 62.300 -0.156 0.000 1.014 74 V CB 1.619 33.297 31.823 -0.242 0.000 1.057 74 V HN 0.659 nan 8.190 nan 0.000 0.438 75 I N 2.696 123.147 120.570 -0.198 0.000 2.355 75 I HA 0.410 4.581 4.170 0.001 0.000 0.288 75 I C -0.439 175.638 176.117 -0.067 0.000 0.999 75 I CA -0.438 60.785 61.300 -0.127 0.000 1.163 75 I CB 1.520 39.411 38.000 -0.182 0.000 1.316 75 I HN 0.459 nan 8.210 nan 0.000 0.454 76 L N 6.960 128.132 121.223 -0.085 0.000 2.326 76 L HA 0.491 4.832 4.340 0.001 0.000 0.278 76 L C -0.460 176.311 176.870 -0.165 0.000 1.092 76 L CA -0.710 54.049 54.840 -0.134 0.000 0.810 76 L CB 1.292 43.266 42.059 -0.143 0.000 1.153 76 L HN 0.285 nan 8.230 nan 0.000 0.439 77 V N 1.883 121.662 119.914 -0.225 0.000 2.443 77 V HA 0.635 4.756 4.120 0.001 0.000 0.293 77 V C 0.291 176.240 176.094 -0.241 0.000 1.021 77 V CA -0.483 61.663 62.300 -0.257 0.000 0.848 77 V CB 1.577 33.182 31.823 -0.363 0.000 0.998 77 V HN 0.900 nan 8.190 nan 0.000 0.424 78 G N 3.523 112.227 108.800 -0.160 0.000 2.495 78 G HA2 0.751 4.712 3.960 0.001 0.000 0.318 78 G HA3 0.751 4.712 3.960 0.001 0.000 0.318 78 G C -0.877 174.091 174.900 0.113 0.000 1.257 78 G CA -0.571 44.520 45.100 -0.016 0.000 0.962 78 G HN 0.804 nan 8.290 nan 0.000 0.483 79 E N 1.309 121.613 120.200 0.172 0.000 2.202 79 E HA 0.695 5.045 4.350 0.001 0.000 0.272 79 E C 0.681 177.321 176.600 0.066 0.000 0.951 79 E CA -0.134 56.307 56.400 0.069 0.000 0.813 79 E CB 1.732 31.321 29.700 -0.185 0.000 1.151 79 E HN 0.390 nan 8.360 nan 0.000 0.398 80 S N 1.191 116.875 115.700 -0.028 0.000 4.150 80 S HA -0.377 4.094 4.470 0.001 0.000 0.541 80 S C 1.215 176.026 174.600 0.352 0.000 1.860 80 S CA 1.366 59.537 58.200 -0.048 0.000 4.226 80 S CB -1.725 61.456 63.200 -0.031 0.000 0.445 80 S HN 0.827 nan 8.310 nan 0.000 0.470 81 C N 2.996 122.539 119.300 0.406 0.000 2.539 81 C HA 0.294 4.754 4.460 0.001 0.000 0.271 81 C C 2.635 177.890 174.990 0.441 0.000 1.412 81 C CA 0.109 59.420 59.018 0.488 0.000 1.729 81 C CB -1.955 26.128 27.740 0.571 0.000 1.739 81 C HN 0.919 nan 8.230 nan 0.000 0.570 82 G N 1.156 110.149 108.800 0.321 0.000 2.470 82 G HA2 -0.037 3.924 3.960 0.001 0.000 0.220 82 G HA3 -0.037 3.924 3.960 0.001 0.000 0.220 82 G C 1.735 176.736 174.900 0.169 0.000 1.121 82 G CA 1.026 46.261 45.100 0.224 0.000 0.766 82 G HN 0.556 nan 8.290 nan 0.000 0.553 83 G N 0.866 109.809 108.800 0.238 0.000 2.450 83 G HA2 -0.162 3.799 3.960 0.001 0.000 0.220 83 G HA3 -0.162 3.799 3.960 0.001 0.000 0.220 83 G C 1.724 176.692 174.900 0.113 0.000 1.130 83 G CA 0.638 45.910 45.100 0.285 0.000 0.760 83 G HN 0.454 nan 8.290 nan 0.000 0.557 84 L N 0.034 121.288 121.223 0.052 0.000 2.093 84 L HA -0.027 4.314 4.340 0.001 0.000 0.208 84 L C 2.658 179.480 176.870 -0.080 0.000 1.085 84 L CA 1.023 55.751 54.840 -0.186 0.000 0.755 84 L CB -0.331 41.367 42.059 -0.603 0.000 0.904 84 L HN 0.208 nan 8.230 nan 0.000 0.435 85 N N 0.034 118.826 118.700 0.153 0.000 2.188 85 N HA -0.138 4.603 4.740 0.001 0.000 0.184 85 N C 1.860 177.369 175.510 -0.002 0.000 1.018 85 N CA 1.078 54.217 53.050 0.148 0.000 0.858 85 N CB -0.081 38.467 38.487 0.100 0.000 0.989 85 N HN 0.234 nan 8.380 nan 0.000 0.426 86 I N 0.817 121.351 120.570 -0.059 0.000 2.179 86 I HA -0.268 3.903 4.170 0.001 0.000 0.242 86 I C 2.381 178.411 176.117 -0.145 0.000 1.088 86 I CA 0.944 62.191 61.300 -0.089 0.000 1.357 86 I CB -0.380 37.533 38.000 -0.145 0.000 1.051 86 I HN 0.192 nan 8.210 nan 0.000 0.409 87 A N 1.067 123.617 122.820 -0.451 0.000 1.877 87 A HA -0.181 4.140 4.320 0.001 0.000 0.216 87 A C 2.288 179.528 177.584 -0.574 0.000 1.186 87 A CA 1.517 52.897 52.037 -1.096 0.000 0.620 87 A CB -0.819 16.802 19.000 -2.299 0.000 0.822 87 A HN 0.373 nan 8.150 nan 0.000 0.443 88 I N -0.282 120.140 120.570 -0.247 0.000 2.179 88 I HA -0.291 3.880 4.170 0.001 0.000 0.242 88 I C 2.976 179.149 176.117 0.094 0.000 1.088 88 I CA 1.122 62.492 61.300 0.117 0.000 1.357 88 I CB -0.345 37.776 38.000 0.202 0.000 1.051 88 I HN 0.365 nan 8.210 nan 0.000 0.409 89 A N 0.656 123.519 122.820 0.072 0.000 1.933 89 A HA -0.139 4.182 4.320 0.001 0.000 0.218 89 A C 2.515 180.191 177.584 0.153 0.000 1.175 89 A CA 1.764 53.887 52.037 0.143 0.000 0.628 89 A CB -0.784 18.290 19.000 0.123 0.000 0.814 89 A HN 0.438 nan 8.150 nan 0.000 0.444 90 A N -0.459 122.431 122.820 0.118 0.000 1.969 90 A HA -0.125 4.196 4.320 0.001 0.000 0.218 90 A C 1.541 179.212 177.584 0.145 0.000 1.169 90 A CA 1.695 53.830 52.037 0.162 0.000 0.635 90 A CB -0.423 18.735 19.000 0.265 0.000 0.810 90 A HN 0.386 nan 8.150 nan 0.000 0.445 91 D N -1.545 118.937 120.400 0.136 0.000 2.363 91 D HA 0.068 4.709 4.640 0.001 0.000 0.226 91 D C 1.473 177.779 176.300 0.010 0.000 1.020 91 D CA 0.817 54.892 54.000 0.125 0.000 0.892 91 D CB 0.344 41.266 40.800 0.202 0.000 0.900 91 D HN 0.524 nan 8.370 nan 0.000 0.531 92 K N -1.296 119.059 120.400 -0.075 0.000 2.511 92 K HA 0.096 4.417 4.320 0.001 0.000 0.206 92 K C -0.244 175.980 176.600 -0.626 0.000 1.333 92 K CA 0.204 56.265 56.287 -0.376 0.000 0.957 92 K CB 0.756 32.973 32.500 -0.472 0.000 1.172 92 K HN -0.086 nan 8.250 nan 0.000 0.547 93 Y N -0.127 120.204 120.300 0.050 0.000 2.658 93 Y HA 0.117 4.667 4.550 0.000 0.000 0.273 93 Y C 1.086 177.006 175.900 0.034 0.000 0.992 93 Y CA -1.268 56.852 58.100 0.033 0.000 1.105 93 Y CB -0.490 37.982 38.460 0.019 0.000 1.188 93 Y HN 0.190 nan 8.280 nan 0.000 0.616 94 C N -0.958 118.423 119.300 0.135 0.000 2.403 94 C HA -0.211 4.250 4.460 0.001 0.000 0.277 94 C C 2.466 177.510 174.990 0.090 0.000 1.248 94 C CA 1.644 60.727 59.018 0.108 0.000 1.762 94 C CB -0.649 27.143 27.740 0.085 0.000 2.014 94 C HN 0.694 nan 8.230 nan 0.000 0.486 95 E N 2.090 122.344 120.200 0.091 0.000 2.338 95 E HA -0.178 4.173 4.350 0.001 0.000 0.197 95 E C 1.448 178.084 176.600 0.060 0.000 1.007 95 E CA 1.236 57.677 56.400 0.068 0.000 0.849 95 E CB -0.577 29.161 29.700 0.064 0.000 0.774 95 E HN 0.766 nan 8.360 nan 0.000 0.506 96 K N 0.513 120.960 120.400 0.078 0.000 2.374 96 K HA 0.311 4.632 4.320 0.001 0.000 0.196 96 K C 0.260 176.867 176.600 0.013 0.000 1.023 96 K CA -0.036 56.269 56.287 0.030 0.000 1.103 96 K CB 0.579 33.079 32.500 0.000 0.000 0.848 96 K HN 0.127 nan 8.250 nan 0.000 0.528 97 I N 0.956 121.546 120.570 0.034 0.000 2.354 97 I HA 0.148 4.318 4.170 0.001 0.000 0.286 97 I C 0.979 177.101 176.117 0.008 0.000 1.007 97 I CA -0.410 60.899 61.300 0.015 0.000 1.167 97 I CB 1.721 39.743 38.000 0.038 0.000 1.320 97 I HN -0.013 nan 8.210 nan 0.000 0.458 98 A N 5.269 128.085 122.820 -0.007 0.000 1.969 98 A HA 0.479 4.800 4.320 0.001 0.000 0.218 98 A C 1.051 178.636 177.584 0.001 0.000 1.169 98 A CA 1.376 53.423 52.037 0.015 0.000 0.635 98 A CB 0.030 19.039 19.000 0.015 0.000 0.810 98 A HN 0.836 nan 8.150 nan 0.000 0.445 99 A N -2.960 119.841 122.820 -0.033 0.000 2.549 99 A HA 0.643 4.964 4.320 0.001 0.000 0.291 99 A C -0.838 176.712 177.584 -0.057 0.000 1.034 99 A CA 0.001 51.984 52.037 -0.089 0.000 0.655 99 A CB -0.183 18.714 19.000 -0.172 0.000 1.299 99 A HN 1.639 nan 8.150 nan 0.000 0.427 100 A N 0.288 123.078 122.820 -0.049 0.000 2.343 100 A HA 0.723 5.044 4.320 0.001 0.000 0.316 100 A C -0.941 176.585 177.584 -0.097 0.000 1.104 100 A CA -0.492 51.480 52.037 -0.108 0.000 0.768 100 A CB 1.239 20.179 19.000 -0.099 0.000 1.213 100 A HN 1.628 nan 8.150 nan 0.000 0.456 101 V N 2.677 122.477 119.914 -0.189 0.000 2.384 101 V HA 0.444 4.565 4.120 0.001 0.000 0.287 101 V C -1.103 174.862 176.094 -0.215 0.000 1.020 101 V CA -0.251 62.019 62.300 -0.051 0.000 0.850 101 V CB 0.860 32.689 31.823 0.010 0.000 0.987 101 V HN 0.692 nan 8.190 nan 0.000 0.436 102 F N 3.786 123.770 119.950 0.057 0.000 2.404 102 F HA 0.413 4.941 4.527 0.001 0.000 0.354 102 F C 0.491 176.258 175.800 -0.054 0.000 1.122 102 F CA -0.427 57.575 58.000 0.003 0.000 1.080 102 F CB 0.775 39.749 39.000 -0.043 0.000 1.131 102 F HN 0.506 nan 8.300 nan 0.000 0.471 103 H N 5.565 124.645 119.070 0.016 0.000 2.691 103 H HA 0.218 4.775 4.556 0.001 0.000 0.281 103 H C -0.073 175.201 175.328 -0.089 0.000 1.121 103 H CA -0.385 55.648 56.048 -0.025 0.000 1.254 103 H CB 0.087 29.871 29.762 0.037 0.000 1.390 103 H HN 0.666 nan 8.280 nan 0.000 0.491 104 N N 2.354 120.997 118.700 -0.096 0.000 2.714 104 N HA -0.226 4.515 4.740 0.001 0.000 0.252 104 N C -0.578 174.923 175.510 -0.014 0.000 1.014 104 N CA 1.245 54.282 53.050 -0.023 0.000 0.735 104 N CB -0.842 37.545 38.487 -0.166 0.000 0.924 104 N HN 0.618 nan 8.380 nan 0.000 0.540 105 S N -1.310 114.484 115.700 0.157 0.000 2.607 105 S HA 0.697 5.168 4.470 0.001 0.000 0.303 105 S C 0.463 175.452 174.600 0.647 0.000 1.086 105 S CA -0.418 58.014 58.200 0.387 0.000 0.995 105 S CB 1.911 65.328 63.200 0.361 0.000 1.084 105 S HN 0.292 nan 8.310 nan 0.000 0.507 106 V N 1.804 122.165 119.914 0.745 0.000 2.843 106 V HA 0.524 4.645 4.120 0.001 0.000 0.305 106 V C -0.211 176.148 176.094 0.441 0.000 1.065 106 V CA -0.416 62.254 62.300 0.617 0.000 1.116 106 V CB 0.438 32.567 31.823 0.510 0.000 0.968 106 V HN 0.739 nan 8.190 nan 0.000 0.487 107 L N 6.014 127.398 121.223 0.269 0.000 2.433 107 L HA 0.682 5.023 4.340 0.001 0.000 0.256 107 L C -2.514 174.410 176.870 0.089 0.000 1.063 107 L CA -1.878 53.002 54.840 0.066 0.000 0.922 107 L CB 0.907 42.945 42.059 -0.035 0.000 1.238 107 L HN 0.564 nan 8.230 nan 0.000 0.466 108 P HA 0.273 nan 4.420 nan 0.000 0.271 108 P C -1.272 176.000 177.300 -0.047 0.000 1.233 108 P CA -0.054 63.073 63.100 0.044 0.000 0.789 108 P CB 0.651 32.264 31.700 -0.146 0.000 0.951 109 D N -1.866 118.465 120.400 -0.116 0.000 2.758 109 D HA 0.339 4.980 4.640 0.001 0.000 0.262 109 D C 0.367 176.612 176.300 -0.092 0.000 1.113 109 D CA -0.436 53.217 54.000 -0.579 0.000 1.114 109 D CB -0.286 40.158 40.800 -0.593 0.000 1.363 109 D HN 0.339 nan 8.370 nan 0.000 0.617 110 T N -4.113 110.374 114.554 -0.111 0.000 3.003 110 T HA 0.169 4.520 4.350 0.001 0.000 0.261 110 T C 0.731 175.505 174.700 0.124 0.000 1.003 110 T CA -0.171 62.007 62.100 0.129 0.000 0.917 110 T CB 0.142 69.121 68.868 0.185 0.000 1.084 110 T HN 0.240 nan 8.240 nan 0.000 0.522 111 E N 1.212 121.394 120.200 -0.030 0.000 2.250 111 E HA 0.143 4.494 4.350 0.001 0.000 0.192 111 E C -0.012 176.415 176.600 -0.289 0.000 0.986 111 E CA 0.715 57.015 56.400 -0.166 0.000 0.849 111 E CB 0.065 29.552 29.700 -0.355 0.000 0.797 111 E HN 0.722 nan 8.360 nan 0.000 0.482 112 H N -0.982 117.968 119.070 -0.200 0.000 2.676 112 H HA 0.288 4.845 4.556 0.001 0.000 0.352 112 H C 0.395 175.152 175.328 -0.953 0.000 1.193 112 H CA -1.032 54.749 56.048 -0.446 0.000 1.243 112 H CB 0.857 30.062 29.762 -0.928 0.000 1.751 112 H HN 0.077 nan 8.280 nan 0.000 0.567 113 C N 0.903 119.628 119.300 -0.959 0.000 2.741 113 C HA 0.088 4.549 4.460 0.001 0.000 0.403 113 C C -1.113 173.551 174.990 -0.543 0.000 1.282 113 C CA -1.025 57.263 59.018 -1.218 0.000 2.053 113 C CB 0.452 27.913 27.740 -0.466 0.000 2.731 113 C HN 0.666 nan 8.230 nan 0.000 0.680 114 P HA -0.121 nan 4.420 nan 0.000 0.218 114 P C 1.671 178.952 177.300 -0.031 0.000 1.146 114 P CA 2.503 65.445 63.100 -0.265 0.000 0.813 114 P CB -0.123 31.284 31.700 -0.488 0.000 0.778 115 S N -3.131 112.549 115.700 -0.035 0.000 2.558 115 S HA -0.087 4.384 4.470 0.001 0.000 0.217 115 S C 1.793 176.444 174.600 0.085 0.000 0.975 115 S CA -0.242 57.975 58.200 0.028 0.000 0.912 115 S CB -1.340 61.868 63.200 0.013 0.000 0.776 115 S HN 0.021 nan 8.310 nan 0.000 0.526 116 Y N 3.723 124.008 120.300 -0.024 0.000 2.002 116 Y HA -0.318 4.233 4.550 0.001 0.000 0.268 116 Y C 2.465 178.427 175.900 0.103 0.000 1.177 116 Y CA 2.373 60.484 58.100 0.017 0.000 1.111 116 Y CB -0.913 37.547 38.460 0.000 0.000 0.952 116 Y HN 0.274 nan 8.280 nan 0.000 0.491 117 V N -2.739 117.247 119.914 0.120 0.000 2.809 117 V HA -0.132 3.989 4.120 0.001 0.000 0.256 117 V C 2.043 178.218 176.094 0.136 0.000 1.080 117 V CA 1.512 63.927 62.300 0.192 0.000 1.102 117 V CB -1.285 30.757 31.823 0.365 0.000 0.705 117 V HN 0.260 nan 8.190 nan 0.000 0.475 118 V N 1.159 121.113 119.914 0.067 0.000 2.379 118 V HA -0.154 3.967 4.120 0.001 0.000 0.245 118 V C 2.565 178.604 176.094 -0.091 0.000 1.044 118 V CA 2.303 64.607 62.300 0.007 0.000 1.036 118 V CB -0.799 31.049 31.823 0.040 0.000 0.664 118 V HN 0.519 nan 8.190 nan 0.000 0.453 119 D N 0.185 120.522 120.400 -0.104 0.000 2.144 119 D HA -0.187 4.454 4.640 0.001 0.000 0.199 119 D C 2.146 178.302 176.300 -0.239 0.000 0.984 119 D CA 1.325 55.237 54.000 -0.146 0.000 0.834 119 D CB -0.117 40.614 40.800 -0.115 0.000 0.955 119 D HN 0.301 nan 8.370 nan 0.000 0.465 120 K N 1.002 121.194 120.400 -0.347 0.000 2.057 120 K HA -0.106 4.215 4.320 0.001 0.000 0.206 120 K C 2.001 178.347 176.600 -0.423 0.000 1.050 120 K CA 0.480 56.459 56.287 -0.514 0.000 0.935 120 K CB -0.618 31.303 32.500 -0.965 0.000 0.715 120 K HN 0.048 nan 8.250 nan 0.000 0.439 121 L N 0.193 121.131 121.223 -0.475 0.000 2.042 121 L HA -0.105 4.236 4.340 0.001 0.000 0.210 121 L C 1.857 178.511 176.870 -0.360 0.000 1.076 121 L CA 1.783 56.111 54.840 -0.854 0.000 0.749 121 L CB -0.484 40.976 42.059 -1.000 0.000 0.893 121 L HN 0.226 nan 8.230 nan 0.000 0.432 122 M N -0.770 118.721 119.600 -0.182 0.000 2.279 122 M HA -0.158 4.323 4.480 0.001 0.000 0.264 122 M C 2.125 178.384 176.300 -0.069 0.000 1.062 122 M CA 1.336 56.614 55.300 -0.036 0.000 1.099 122 M CB -1.116 31.434 32.600 -0.083 0.000 1.394 122 M HN 0.403 nan 8.290 nan 0.000 0.426 123 E N -0.415 119.694 120.200 -0.153 0.000 2.072 123 E HA -0.090 4.261 4.350 0.001 0.000 0.190 123 E C 2.124 178.649 176.600 -0.125 0.000 0.982 123 E CA 0.954 57.266 56.400 -0.146 0.000 0.803 123 E CB 0.122 29.703 29.700 -0.199 0.000 0.755 123 E HN 0.250 nan 8.360 nan 0.000 0.453 124 V N 0.284 120.107 119.914 -0.151 0.000 2.591 124 V HA -0.113 4.008 4.120 0.001 0.000 0.249 124 V C 0.611 176.712 176.094 0.012 0.000 1.053 124 V CA 0.986 63.236 62.300 -0.084 0.000 1.068 124 V CB -0.040 31.726 31.823 -0.094 0.000 0.689 124 V HN 0.140 nan 8.190 nan 0.000 0.462 125 F N 2.479 122.331 119.950 -0.164 0.000 2.550 125 F HA 0.461 4.989 4.527 0.002 0.000 0.348 125 F C -1.657 174.177 175.800 0.058 0.000 1.219 125 F CA -2.316 55.613 58.000 -0.118 0.000 1.203 125 F CB 1.572 40.420 39.000 -0.253 0.000 1.436 125 F HN -0.021 nan 8.300 nan 0.000 0.541 126 P HA -0.062 nan 4.420 nan 0.000 0.224 126 P C -0.016 177.313 177.300 0.048 0.000 1.157 126 P CA 0.773 63.872 63.100 -0.001 0.000 0.799 126 P CB 0.385 32.043 31.700 -0.070 0.000 0.809 127 D N -0.363 119.901 120.400 -0.226 0.000 2.396 127 D HA 0.072 4.713 4.640 0.001 0.000 0.225 127 D C -0.390 175.850 176.300 -0.100 0.000 1.121 127 D CA -0.545 53.379 54.000 -0.127 0.000 0.853 127 D CB 0.024 40.696 40.800 -0.213 0.000 1.043 127 D HN -0.069 nan 8.370 nan 0.000 0.500 128 W N 4.599 125.880 121.300 -0.031 0.000 3.325 128 W HA 0.197 4.857 4.660 0.001 0.000 0.370 128 W C 1.434 178.023 176.519 0.116 0.000 1.169 128 W CA -0.489 56.943 57.345 0.146 0.000 1.874 128 W CB -0.295 29.312 29.460 0.245 0.000 1.076 128 W HN 0.454 nan 8.180 nan 0.000 0.684 129 K N 0.221 120.742 120.400 0.203 0.000 1.692 129 K HA -0.322 3.999 4.320 0.001 0.000 0.132 129 K C 0.821 177.503 176.600 0.137 0.000 1.028 129 K CA 2.143 58.511 56.287 0.135 0.000 0.304 129 K CB -1.517 31.052 32.500 0.116 0.000 0.686 129 K HN 0.171 nan 8.250 nan 0.000 0.815 130 D N 1.591 122.060 120.400 0.115 0.000 2.324 130 D HA 0.017 4.658 4.640 0.001 0.000 0.235 130 D C -0.031 176.290 176.300 0.034 0.000 1.095 130 D CA 0.404 54.445 54.000 0.068 0.000 0.871 130 D CB -0.417 40.413 40.800 0.051 0.000 0.906 130 D HN 0.241 nan 8.370 nan 0.000 0.522 131 T N 1.211 115.811 114.554 0.077 0.000 2.928 131 T HA 0.276 4.627 4.350 0.001 0.000 0.305 131 T C 0.559 175.109 174.700 -0.251 0.000 1.035 131 T CA 0.126 62.200 62.100 -0.044 0.000 1.145 131 T CB 0.912 69.821 68.868 0.068 0.000 0.963 131 T HN 0.361 nan 8.240 nan 0.000 0.545 132 T N 1.031 115.386 114.554 -0.332 0.000 2.925 132 T HA 0.695 5.046 4.350 0.001 0.000 0.285 132 T C -1.090 173.319 174.700 -0.486 0.000 1.021 132 T CA -0.812 61.119 62.100 -0.282 0.000 1.042 132 T CB 0.817 69.626 68.868 -0.099 0.000 1.037 132 T HN 0.453 nan 8.240 nan 0.000 0.481 133 Y N 0.737 121.087 120.300 0.083 0.000 2.536 133 Y HA 0.744 5.295 4.550 0.001 0.000 0.347 133 Y C -0.376 175.632 175.900 0.180 0.000 1.000 133 Y CA -1.422 56.708 58.100 0.050 0.000 1.051 133 Y CB 1.939 40.349 38.460 -0.084 0.000 1.259 133 Y HN 0.916 nan 8.280 nan 0.000 0.468 134 F N -1.769 118.257 119.950 0.128 0.000 2.711 134 F HA 0.870 5.398 4.527 0.001 0.000 0.313 134 F C -1.001 174.846 175.800 0.078 0.000 1.141 134 F CA -1.237 56.813 58.000 0.082 0.000 0.941 134 F CB 1.346 40.385 39.000 0.065 0.000 1.349 134 F HN 0.411 nan 8.300 nan 0.000 0.464 135 T N -0.543 114.109 114.554 0.164 0.000 2.906 135 T HA 0.817 5.168 4.350 0.001 0.000 0.295 135 T C -1.471 173.371 174.700 0.236 0.000 1.061 135 T CA -0.652 61.455 62.100 0.012 0.000 1.000 135 T CB 2.007 70.852 68.868 -0.037 0.000 1.103 135 T HN 1.369 nan 8.240 nan 0.000 0.486 136 Y N -1.612 118.715 120.300 0.045 0.000 2.625 136 Y HA 0.784 5.335 4.550 0.001 0.000 0.338 136 Y C -0.956 174.975 175.900 0.052 0.000 1.123 136 Y CA -1.251 56.903 58.100 0.089 0.000 1.046 136 Y CB 1.007 39.558 38.460 0.152 0.000 1.299 136 Y HN 0.679 nan 8.280 nan 0.000 0.464 137 T N 2.398 117.083 114.554 0.218 0.000 2.823 137 T HA 0.612 4.963 4.350 0.001 0.000 0.279 137 T C -1.262 173.563 174.700 0.208 0.000 0.998 137 T CA -0.711 61.452 62.100 0.105 0.000 0.994 137 T CB 1.284 70.198 68.868 0.077 0.000 0.960 137 T HN 0.613 nan 8.240 nan 0.000 0.448 138 K N 2.130 122.615 120.400 0.142 0.000 2.535 138 K HA 0.403 4.724 4.320 0.001 0.000 0.251 138 K C -1.069 175.594 176.600 0.105 0.000 0.942 138 K CA -0.463 55.930 56.287 0.177 0.000 0.798 138 K CB 0.857 33.535 32.500 0.296 0.000 1.267 138 K HN 0.481 nan 8.250 nan 0.000 0.434 139 D N 3.515 123.968 120.400 0.088 0.000 2.708 139 D HA -0.186 4.455 4.640 0.001 0.000 0.236 139 D C 0.572 176.899 176.300 0.046 0.000 1.146 139 D CA 2.016 56.053 54.000 0.062 0.000 0.662 139 D CB -1.212 39.624 40.800 0.060 0.000 1.059 139 D HN 1.084 nan 8.370 nan 0.000 0.428 140 G N -1.101 107.725 108.800 0.043 0.000 2.155 140 G HA2 -0.352 3.608 3.960 0.001 0.000 0.257 140 G HA3 -0.352 3.608 3.960 0.001 0.000 0.257 140 G C 0.204 175.114 174.900 0.016 0.000 0.983 140 G CA 0.757 45.874 45.100 0.028 0.000 0.676 140 G HN 0.370 nan 8.290 nan 0.000 0.528 141 K N 0.302 120.711 120.400 0.014 0.000 2.316 141 K HA 0.452 4.773 4.320 0.001 0.000 0.251 141 K C -0.290 176.278 176.600 -0.054 0.000 0.934 141 K CA -0.808 55.472 56.287 -0.012 0.000 0.802 141 K CB 1.987 34.487 32.500 0.001 0.000 1.171 141 K HN 0.386 nan 8.250 nan 0.000 0.426 142 E N 3.672 123.824 120.200 -0.080 0.000 2.152 142 E HA 0.232 4.583 4.350 0.001 0.000 0.285 142 E C -0.714 175.750 176.600 -0.226 0.000 1.043 142 E CA -0.297 56.021 56.400 -0.138 0.000 0.839 142 E CB 0.489 30.129 29.700 -0.100 0.000 1.069 142 E HN 0.404 nan 8.360 nan 0.000 0.399 143 I N 3.568 123.878 120.570 -0.433 0.000 2.412 143 I HA 0.178 4.349 4.170 0.001 0.000 0.296 143 I C -0.024 175.722 176.117 -0.617 0.000 0.987 143 I CA -0.736 60.226 61.300 -0.563 0.000 1.180 143 I CB 2.108 39.607 38.000 -0.835 0.000 1.340 143 I HN 0.406 nan 8.210 nan 0.000 0.455 144 T N 4.755 119.028 114.554 -0.468 0.000 2.728 144 T HA 0.401 4.752 4.350 0.001 0.000 0.296 144 T C 0.361 174.730 174.700 -0.552 0.000 0.940 144 T CA -0.498 61.337 62.100 -0.441 0.000 1.013 144 T CB 0.974 69.647 68.868 -0.324 0.000 0.912 144 T HN 0.801 nan 8.240 nan 0.000 0.484 145 G N 2.535 110.813 108.800 -0.870 0.000 2.462 145 G HA2 0.791 4.752 3.960 0.001 0.000 0.319 145 G HA3 0.791 4.752 3.960 0.001 0.000 0.319 145 G C -0.799 173.625 174.900 -0.793 0.000 1.171 145 G CA -0.864 43.573 45.100 -1.106 0.000 0.920 145 G HN 0.860 nan 8.290 nan 0.000 0.499 146 L N -2.065 119.003 121.223 -0.258 0.000 2.479 146 L HA 0.890 5.230 4.340 0.001 0.000 0.255 146 L C -1.209 175.714 176.870 0.089 0.000 1.026 146 L CA -1.256 53.530 54.840 -0.089 0.000 0.842 146 L CB 2.577 44.506 42.059 -0.216 0.000 1.444 146 L HN 0.496 nan 8.230 nan 0.000 0.409 147 K N 2.536 122.934 120.400 -0.002 0.000 2.579 147 K HA 0.530 4.851 4.320 0.001 0.000 0.250 147 K C -1.151 175.453 176.600 0.006 0.000 0.952 147 K CA -0.659 55.652 56.287 0.041 0.000 0.857 147 K CB 1.574 34.083 32.500 0.015 0.000 1.123 147 K HN 0.744 nan 8.250 nan 0.000 0.433 148 L N 3.141 124.434 121.223 0.117 0.000 2.578 148 L HA 0.043 4.384 4.340 0.001 0.000 0.279 148 L C 1.150 178.119 176.870 0.165 0.000 1.227 148 L CA 0.074 55.031 54.840 0.195 0.000 0.900 148 L CB 0.035 42.261 42.059 0.278 0.000 1.144 148 L HN 0.759 nan 8.230 nan 0.000 0.496 149 G N 2.069 110.961 108.800 0.152 0.000 2.441 149 G HA2 0.133 4.094 3.960 0.001 0.000 0.243 149 G HA3 0.133 4.094 3.960 0.001 0.000 0.243 149 G C 0.580 175.666 174.900 0.310 0.000 1.281 149 G CA -0.515 44.653 45.100 0.114 0.000 0.854 149 G HN 0.503 nan 8.290 nan 0.000 0.560 150 F N 1.030 121.045 119.950 0.109 0.000 2.216 150 F HA -0.046 4.482 4.527 0.001 0.000 0.300 150 F C 2.930 178.861 175.800 0.219 0.000 1.085 150 F CA 1.377 59.471 58.000 0.158 0.000 1.326 150 F CB -0.983 38.083 39.000 0.110 0.000 1.027 150 F HN 0.384 nan 8.300 nan 0.000 0.497 151 T N 0.519 115.272 114.554 0.331 0.000 2.857 151 T HA -0.118 4.233 4.350 0.001 0.000 0.266 151 T C 2.118 176.925 174.700 0.178 0.000 1.048 151 T CA 0.824 63.047 62.100 0.205 0.000 1.139 151 T CB -0.529 68.424 68.868 0.140 0.000 0.874 151 T HN 0.133 nan 8.240 nan 0.000 0.455 152 L N 1.065 122.409 121.223 0.202 0.000 2.046 152 L HA 0.037 4.378 4.340 0.001 0.000 0.208 152 L C 2.124 179.114 176.870 0.201 0.000 1.077 152 L CA 1.585 56.534 54.840 0.181 0.000 0.747 152 L CB -0.668 41.508 42.059 0.196 0.000 0.896 152 L HN 0.224 nan 8.230 nan 0.000 0.432 153 L N -0.787 120.617 121.223 0.300 0.000 2.012 153 L HA -0.237 4.104 4.340 0.001 0.000 0.210 153 L C 2.810 179.908 176.870 0.380 0.000 1.073 153 L CA 1.665 56.754 54.840 0.413 0.000 0.748 153 L CB -0.553 41.783 42.059 0.462 0.000 0.891 153 L HN 0.298 nan 8.230 nan 0.000 0.431 154 R N 0.580 121.199 120.500 0.199 0.000 2.073 154 R HA -0.174 4.167 4.340 0.001 0.000 0.234 154 R C 2.033 178.289 176.300 -0.075 0.000 1.134 154 R CA 1.826 57.773 56.100 -0.254 0.000 0.952 154 R CB -0.229 29.779 30.300 -0.486 0.000 0.850 154 R HN 0.430 nan 8.270 nan 0.000 0.433 155 E N -1.169 119.038 120.200 0.013 0.000 2.140 155 E HA -0.006 4.345 4.350 0.001 0.000 0.191 155 E C 1.275 177.901 176.600 0.045 0.000 0.973 155 E CA 1.191 57.606 56.400 0.024 0.000 0.829 155 E CB 0.100 29.823 29.700 0.037 0.000 0.781 155 E HN 0.451 nan 8.360 nan 0.000 0.466 156 N N -0.470 118.263 118.700 0.055 0.000 2.407 156 N HA 0.063 4.804 4.740 0.001 0.000 0.182 156 N C 1.147 176.630 175.510 -0.046 0.000 1.079 156 N CA 0.264 53.306 53.050 -0.013 0.000 0.882 156 N CB 0.429 38.874 38.487 -0.070 0.000 1.106 156 N HN -0.041 nan 8.380 nan 0.000 0.461 157 L N -1.097 120.162 121.223 0.061 0.000 2.347 157 L HA 0.194 4.535 4.340 0.001 0.000 0.196 157 L C 0.337 177.231 176.870 0.039 0.000 1.072 157 L CA 0.945 55.834 54.840 0.082 0.000 0.817 157 L CB -0.333 41.843 42.059 0.196 0.000 1.029 157 L HN 0.101 nan 8.230 nan 0.000 0.478 158 Y N 0.084 120.454 120.300 0.117 0.000 2.596 158 Y HA 0.096 4.647 4.550 0.001 0.000 0.316 158 Y C 1.991 177.901 175.900 0.016 0.000 1.156 158 Y CA -0.263 57.897 58.100 0.099 0.000 1.300 158 Y CB -1.251 37.317 38.460 0.180 0.000 1.130 158 Y HN 0.100 nan 8.280 nan 0.000 0.518 159 T N 0.146 114.758 114.554 0.097 0.000 2.594 159 T HA -0.271 4.080 4.350 0.001 0.000 0.266 159 T C 1.508 176.226 174.700 0.029 0.000 1.070 159 T CA 1.774 63.899 62.100 0.042 0.000 1.166 159 T CB -0.275 68.609 68.868 0.028 0.000 0.862 159 T HN 0.395 nan 8.240 nan 0.000 0.436 160 L N 0.154 121.396 121.223 0.031 0.000 2.769 160 L HA 0.272 4.612 4.340 0.001 0.000 0.240 160 L C 0.358 177.253 176.870 0.043 0.000 1.163 160 L CA -0.633 54.221 54.840 0.024 0.000 0.962 160 L CB 0.112 42.176 42.059 0.009 0.000 1.258 160 L HN 0.282 nan 8.230 nan 0.000 0.513 161 C N 0.817 120.169 119.300 0.087 0.000 2.595 161 C HA 0.502 4.963 4.460 0.001 0.000 0.384 161 C C 1.534 176.601 174.990 0.127 0.000 1.289 161 C CA -0.858 58.240 59.018 0.133 0.000 2.372 161 C CB 0.541 28.443 27.740 0.270 0.000 2.593 161 C HN 0.513 nan 8.230 nan 0.000 0.639 162 G N 2.001 110.874 108.800 0.121 0.000 2.606 162 G HA2 0.334 4.295 3.960 0.001 0.000 0.252 162 G HA3 0.334 4.295 3.960 0.001 0.000 0.252 162 G C -1.063 173.908 174.900 0.119 0.000 1.206 162 G CA -0.482 44.674 45.100 0.094 0.000 0.861 162 G HN 0.611 nan 8.290 nan 0.000 0.561 163 P HA -0.107 nan 4.420 nan 0.000 0.222 163 P C 1.378 178.728 177.300 0.084 0.000 1.147 163 P CA 1.147 64.310 63.100 0.106 0.000 0.790 163 P CB 0.256 31.994 31.700 0.062 0.000 0.780 164 E N 0.670 120.905 120.200 0.059 0.000 2.152 164 E HA -0.167 4.183 4.350 0.001 0.000 0.192 164 E C 1.509 178.125 176.600 0.028 0.000 0.983 164 E CA 1.085 57.499 56.400 0.023 0.000 0.818 164 E CB -0.612 29.107 29.700 0.031 0.000 0.758 164 E HN 0.201 nan 8.360 nan 0.000 0.467 165 E N 0.411 120.678 120.200 0.113 0.000 2.076 165 E HA -0.108 4.243 4.350 0.001 0.000 0.190 165 E C 1.944 178.601 176.600 0.094 0.000 0.979 165 E CA 0.743 57.257 56.400 0.190 0.000 0.807 165 E CB -0.604 29.290 29.700 0.322 0.000 0.761 165 E HN 0.362 nan 8.360 nan 0.000 0.454 166 Y N 2.364 122.611 120.300 -0.089 0.000 2.224 166 Y HA -0.222 4.329 4.550 0.001 0.000 0.289 166 Y C 2.246 177.894 175.900 -0.420 0.000 1.146 166 Y CA 1.900 59.754 58.100 -0.410 0.000 1.182 166 Y CB -0.074 38.247 38.460 -0.232 0.000 0.983 166 Y HN -0.025 nan 8.280 nan 0.000 0.524 167 E N 0.404 120.373 120.200 -0.384 0.000 2.085 167 E HA -0.192 4.158 4.350 0.001 0.000 0.194 167 E C 2.121 178.407 176.600 -0.523 0.000 0.994 167 E CA 1.838 57.951 56.400 -0.478 0.000 0.801 167 E CB -0.611 28.935 29.700 -0.257 0.000 0.743 167 E HN 0.607 nan 8.360 nan 0.000 0.453 168 L N -0.258 120.709 121.223 -0.426 0.000 2.079 168 L HA -0.205 4.136 4.340 0.001 0.000 0.210 168 L C 2.454 178.874 176.870 -0.750 0.000 1.081 168 L CA 1.185 55.701 54.840 -0.541 0.000 0.752 168 L CB -0.555 41.247 42.059 -0.428 0.000 0.896 168 L HN 0.214 nan 8.230 nan 0.000 0.433 169 A N -0.004 122.442 122.820 -0.623 0.000 1.898 169 A HA -0.195 4.125 4.320 0.001 0.000 0.216 169 A C 2.328 179.599 177.584 -0.522 0.000 1.181 169 A CA 1.513 53.266 52.037 -0.473 0.000 0.620 169 A CB -0.301 18.324 19.000 -0.624 0.000 0.819 169 A HN 0.308 nan 8.150 nan 0.000 0.442 170 K N -0.928 118.972 120.400 -0.834 0.000 2.148 170 K HA -0.041 4.280 4.320 0.001 0.000 0.204 170 K C 1.965 178.261 176.600 -0.507 0.000 1.050 170 K CA 1.585 57.282 56.287 -0.982 0.000 0.942 170 K CB -0.258 31.403 32.500 -1.397 0.000 0.724 170 K HN 0.541 nan 8.250 nan 0.000 0.446 171 M N 0.112 119.423 119.600 -0.481 0.000 2.334 171 M HA -0.030 4.450 4.480 0.001 0.000 0.266 171 M C 1.798 177.896 176.300 -0.338 0.000 1.082 171 M CA 1.258 56.347 55.300 -0.350 0.000 1.141 171 M CB 0.117 32.498 32.600 -0.366 0.000 1.380 171 M HN 0.043 nan 8.290 nan 0.000 0.440 172 L N -0.803 120.117 121.223 -0.505 0.000 2.515 172 L HA 0.130 4.471 4.340 0.001 0.000 0.223 172 L C 0.984 177.760 176.870 -0.157 0.000 1.079 172 L CA -0.178 54.347 54.840 -0.524 0.000 0.857 172 L CB -0.379 40.912 42.059 -1.279 0.000 1.050 172 L HN 0.235 nan 8.230 nan 0.000 0.476 173 T N 0.012 114.572 114.554 0.009 0.000 2.934 173 T HA 0.256 4.607 4.350 0.001 0.000 0.306 173 T C 0.186 174.998 174.700 0.187 0.000 1.042 173 T CA -0.225 62.042 62.100 0.279 0.000 1.145 173 T CB 1.011 70.090 68.868 0.352 0.000 0.982 173 T HN 0.175 nan 8.240 nan 0.000 0.544 174 R N 1.276 121.900 120.500 0.206 0.000 2.919 174 R HA 0.479 4.820 4.340 0.001 0.000 0.260 174 R C -0.048 176.336 176.300 0.140 0.000 1.067 174 R CA -1.187 54.995 56.100 0.137 0.000 1.003 174 R CB 1.581 31.954 30.300 0.123 0.000 1.192 174 R HN 0.600 nan 8.270 nan 0.000 0.488 175 K N 0.233 120.697 120.400 0.106 0.000 2.414 175 K HA 0.235 4.555 4.320 0.001 0.000 0.272 175 K C 0.172 176.867 176.600 0.158 0.000 0.993 175 K CA 0.197 56.580 56.287 0.160 0.000 0.964 175 K CB 0.782 33.372 32.500 0.149 0.000 0.925 175 K HN 0.739 nan 8.250 nan 0.000 0.487 176 G N -0.215 108.664 108.800 0.131 0.000 2.815 176 G HA2 0.512 4.473 3.960 0.001 0.000 0.305 176 G HA3 0.512 4.473 3.960 0.001 0.000 0.305 176 G C -1.457 173.339 174.900 -0.173 0.000 1.277 176 G CA -0.405 44.688 45.100 -0.011 0.000 0.795 176 G HN 0.477 nan 8.290 nan 0.000 0.528 177 S N -1.891 113.561 115.700 -0.413 0.000 2.552 177 S HA 0.421 4.892 4.470 0.001 0.000 0.272 177 S C -0.019 174.196 174.600 -0.642 0.000 1.150 177 S CA -0.611 57.188 58.200 -0.669 0.000 0.849 177 S CB 1.306 63.808 63.200 -1.162 0.000 1.113 177 S HN 0.527 nan 8.310 nan 0.000 0.458 178 L N 2.666 123.667 121.223 -0.370 0.000 2.529 178 L HA 0.396 4.737 4.340 0.001 0.000 0.223 178 L C 0.009 177.037 176.870 0.263 0.000 1.113 178 L CA 0.123 54.995 54.840 0.053 0.000 0.861 178 L CB -0.381 41.709 42.059 0.051 0.000 1.012 178 L HN 0.855 nan 8.230 nan 0.000 0.461 179 F N 0.337 120.327 119.950 0.067 0.000 3.079 179 F HA -0.371 4.157 4.527 0.002 0.000 0.274 179 F C 1.879 177.737 175.800 0.097 0.000 0.940 179 F CA 1.018 59.068 58.000 0.083 0.000 0.932 179 F CB -2.052 37.062 39.000 0.191 0.000 0.891 179 F HN 0.260 nan 8.300 nan 0.000 0.722 180 Q N 1.731 121.604 119.800 0.122 0.000 2.077 180 Q HA -0.288 4.053 4.340 0.001 0.000 0.206 180 Q C 2.342 178.369 176.000 0.045 0.000 0.989 180 Q CA 2.215 58.059 55.803 0.067 0.000 0.853 180 Q CB -0.106 28.617 28.738 -0.025 0.000 0.907 180 Q HN 0.701 nan 8.270 nan 0.000 0.418 181 N N 0.344 119.052 118.700 0.014 0.000 2.309 181 N HA -0.157 4.584 4.740 0.001 0.000 0.182 181 N C 1.597 177.129 175.510 0.037 0.000 1.018 181 N CA 1.211 54.263 53.050 0.004 0.000 0.876 181 N CB -0.324 38.144 38.487 -0.031 0.000 0.972 181 N HN 0.327 nan 8.380 nan 0.000 0.434 182 I N 1.046 121.670 120.570 0.090 0.000 2.406 182 I HA -0.028 4.143 4.170 0.001 0.000 0.249 182 I C 2.386 178.551 176.117 0.080 0.000 1.122 182 I CA 0.387 61.747 61.300 0.100 0.000 1.431 182 I CB -0.917 37.185 38.000 0.170 0.000 1.087 182 I HN 0.076 nan 8.210 nan 0.000 0.424 183 L N 0.908 122.193 121.223 0.102 0.000 2.093 183 L HA -0.137 4.204 4.340 0.001 0.000 0.208 183 L C 2.807 179.663 176.870 -0.025 0.000 1.085 183 L CA 1.178 56.040 54.840 0.036 0.000 0.755 183 L CB -0.613 41.477 42.059 0.052 0.000 0.904 183 L HN 0.172 nan 8.230 nan 0.000 0.435 184 A N 0.114 122.935 122.820 0.001 0.000 1.978 184 A HA -0.202 4.119 4.320 0.001 0.000 0.220 184 A C 2.125 179.711 177.584 0.004 0.000 1.170 184 A CA 1.592 53.625 52.037 -0.006 0.000 0.636 184 A CB -0.249 18.756 19.000 0.008 0.000 0.810 184 A HN 0.369 nan 8.150 nan 0.000 0.448 185 K N -0.973 119.435 120.400 0.013 0.000 2.374 185 K HA 0.107 4.428 4.320 0.001 0.000 0.196 185 K C 0.767 177.379 176.600 0.020 0.000 1.023 185 K CA -0.320 55.983 56.287 0.027 0.000 1.103 185 K CB 0.314 32.828 32.500 0.024 0.000 0.848 185 K HN 0.402 nan 8.250 nan 0.000 0.528 186 R N 2.384 122.875 120.500 -0.015 0.000 2.490 186 R HA 0.147 4.488 4.340 0.001 0.000 0.278 186 R C -2.553 173.727 176.300 -0.033 0.000 1.069 186 R CA -1.634 54.438 56.100 -0.047 0.000 1.080 186 R CB 0.372 30.604 30.300 -0.112 0.000 1.030 186 R HN -0.211 nan 8.270 nan 0.000 0.491 187 P HA -0.037 nan 4.420 nan 0.000 0.266 187 P C -0.738 176.576 177.300 0.023 0.000 1.195 187 P CA 0.168 63.298 63.100 0.050 0.000 0.768 187 P CB 0.217 31.919 31.700 0.004 0.000 0.838 188 F N 1.707 121.539 119.950 -0.196 0.000 2.595 188 F HA 0.082 4.610 4.527 0.001 0.000 0.359 188 F C 1.040 176.716 175.800 -0.206 0.000 1.147 188 F CA 0.296 58.162 58.000 -0.223 0.000 1.341 188 F CB -0.572 38.370 39.000 -0.096 0.000 1.104 188 F HN 0.199 nan 8.300 nan 0.000 0.603 189 F N 0.464 120.498 119.950 0.140 0.000 2.518 189 F HA 0.209 4.737 4.527 0.001 0.000 0.359 189 F C 1.016 176.929 175.800 0.189 0.000 1.118 189 F CA -0.730 57.341 58.000 0.119 0.000 1.287 189 F CB 0.103 39.134 39.000 0.052 0.000 1.132 189 F HN 0.411 nan 8.300 nan 0.000 0.587 190 T N -0.414 114.358 114.554 0.364 0.000 2.913 190 T HA 0.288 4.639 4.350 0.001 0.000 0.287 190 T C 0.906 175.746 174.700 0.235 0.000 1.008 190 T CA -0.813 61.432 62.100 0.242 0.000 1.067 190 T CB 1.181 70.148 68.868 0.165 0.000 0.996 190 T HN 0.649 nan 8.240 nan 0.000 0.513 191 K N 0.380 120.874 120.400 0.157 0.000 2.103 191 K HA -0.012 4.309 4.320 0.001 0.000 0.204 191 K C 2.267 178.919 176.600 0.087 0.000 1.052 191 K CA 0.756 57.114 56.287 0.118 0.000 0.945 191 K CB 0.080 32.629 32.500 0.082 0.000 0.722 191 K HN 0.557 nan 8.250 nan 0.000 0.443 192 E N 0.160 120.409 120.200 0.081 0.000 2.152 192 E HA -0.061 4.290 4.350 0.001 0.000 0.192 192 E C 1.747 178.391 176.600 0.073 0.000 0.983 192 E CA 0.913 57.350 56.400 0.061 0.000 0.818 192 E CB 0.086 29.815 29.700 0.048 0.000 0.758 192 E HN 0.404 nan 8.360 nan 0.000 0.467 193 G N -0.139 108.727 108.800 0.111 0.000 2.549 193 G HA2 -0.195 3.766 3.960 0.001 0.000 0.219 193 G HA3 -0.195 3.766 3.960 0.001 0.000 0.219 193 G C 1.335 176.337 174.900 0.170 0.000 1.677 193 G CA 0.309 45.487 45.100 0.130 0.000 0.929 193 G HN 0.236 nan 8.290 nan 0.000 0.549 194 Y N 2.151 122.509 120.300 0.097 0.000 2.151 194 Y HA -0.091 4.460 4.550 0.001 0.000 0.284 194 Y C 2.668 178.648 175.900 0.132 0.000 1.166 194 Y CA 1.787 59.942 58.100 0.091 0.000 1.163 194 Y CB -0.654 37.836 38.460 0.050 0.000 0.974 194 Y HN 0.156 nan 8.280 nan 0.000 0.511 195 G N -1.147 107.650 108.800 -0.005 0.000 2.448 195 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 195 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 195 G C 1.748 176.600 174.900 -0.079 0.000 1.127 195 G CA 1.210 46.274 45.100 -0.061 0.000 0.766 195 G HN 0.552 nan 8.290 nan 0.000 0.552 196 S N 0.099 115.780 115.700 -0.032 0.000 2.496 196 S HA 0.188 4.658 4.470 0.001 0.000 0.224 196 S C 1.249 175.824 174.600 -0.042 0.000 0.996 196 S CA -0.095 58.089 58.200 -0.027 0.000 0.927 196 S CB -0.412 62.794 63.200 0.009 0.000 0.774 196 S HN 0.567 nan 8.310 nan 0.000 0.524 197 I N -0.714 119.825 120.570 -0.051 0.000 2.720 197 I HA 0.458 4.629 4.170 0.001 0.000 0.287 197 I C -0.171 175.892 176.117 -0.090 0.000 1.090 197 I CA -1.003 60.273 61.300 -0.041 0.000 1.384 197 I CB 0.616 38.627 38.000 0.018 0.000 1.420 197 I HN -0.238 nan 8.210 nan 0.000 0.575 198 K N 5.011 125.335 120.400 -0.126 0.000 2.368 198 K HA 0.281 4.602 4.320 0.001 0.000 0.282 198 K C -0.736 175.767 176.600 -0.162 0.000 1.035 198 K CA 0.059 56.201 56.287 -0.241 0.000 0.973 198 K CB 0.689 32.865 32.500 -0.539 0.000 0.957 198 K HN 0.621 nan 8.250 nan 0.000 0.474 199 K N 3.214 123.559 120.400 -0.091 0.000 2.413 199 K HA 0.412 4.733 4.320 0.001 0.000 0.257 199 K C -0.562 176.131 176.600 0.155 0.000 0.946 199 K CA -0.755 55.620 56.287 0.146 0.000 0.823 199 K CB 1.247 33.836 32.500 0.149 0.000 1.109 199 K HN 0.253 nan 8.250 nan 0.000 0.427 200 I N 2.876 123.623 120.570 0.294 0.000 2.362 200 I HA 0.183 4.354 4.170 0.001 0.000 0.289 200 I C -0.872 175.534 176.117 0.482 0.000 0.994 200 I CA -0.603 60.904 61.300 0.345 0.000 1.158 200 I CB 0.662 38.865 38.000 0.337 0.000 1.315 200 I HN 0.481 nan 8.210 nan 0.000 0.451 201 Y N 6.836 127.317 120.300 0.302 0.000 2.385 201 Y HA 0.622 5.173 4.550 0.001 0.000 0.341 201 Y C -0.580 175.544 175.900 0.374 0.000 0.965 201 Y CA -0.565 57.709 58.100 0.291 0.000 1.180 201 Y CB 0.914 39.425 38.460 0.085 0.000 1.139 201 Y HN 0.309 nan 8.280 nan 0.000 0.502 202 V N 7.427 127.449 119.914 0.181 0.000 2.435 202 V HA 0.444 4.565 4.120 0.001 0.000 0.290 202 V C -0.602 175.606 176.094 0.191 0.000 1.030 202 V CA -0.666 61.776 62.300 0.238 0.000 0.881 202 V CB 0.803 32.678 31.823 0.085 0.000 0.983 202 V HN 0.838 nan 8.190 nan 0.000 0.445 203 W N 2.784 124.091 121.300 0.012 0.000 2.923 203 W HA 0.716 5.377 4.660 0.001 0.000 0.373 203 W C -1.537 175.003 176.519 0.036 0.000 1.205 203 W CA -0.910 56.441 57.345 0.009 0.000 1.180 203 W CB 1.380 30.958 29.460 0.196 0.000 1.477 203 W HN 0.593 nan 8.180 nan 0.000 0.581 204 T N 0.729 115.164 114.554 -0.197 0.000 2.952 204 T HA 0.259 4.610 4.350 0.001 0.000 0.305 204 T C 0.083 174.579 174.700 -0.339 0.000 1.064 204 T CA 0.066 61.889 62.100 -0.462 0.000 1.008 204 T CB 1.088 69.827 68.868 -0.215 0.000 1.078 204 T HN 0.422 nan 8.240 nan 0.000 0.459 205 D N 2.769 122.851 120.400 -0.530 0.000 2.378 205 D HA -0.018 4.622 4.640 0.001 0.000 0.227 205 D C 1.151 177.471 176.300 0.034 0.000 1.012 205 D CA 0.617 54.551 54.000 -0.111 0.000 0.905 205 D CB 0.129 40.867 40.800 -0.103 0.000 0.895 205 D HN 0.606 nan 8.370 nan 0.000 0.532 206 Q N -0.137 119.654 119.800 -0.015 0.000 2.280 206 Q HA 0.019 4.359 4.340 0.001 0.000 0.201 206 Q C -0.082 175.952 176.000 0.057 0.000 0.890 206 Q CA -0.214 55.600 55.803 0.018 0.000 0.947 206 Q CB 0.379 29.106 28.738 -0.018 0.000 1.081 206 Q HN 0.298 nan 8.270 nan 0.000 0.502 207 D N 1.530 121.997 120.400 0.112 0.000 2.401 207 D HA -0.062 4.579 4.640 0.001 0.000 0.254 207 D C 0.496 176.855 176.300 0.099 0.000 1.192 207 D CA 0.448 54.535 54.000 0.145 0.000 0.885 207 D CB 0.932 41.899 40.800 0.277 0.000 1.147 207 D HN 0.079 nan 8.370 nan 0.000 0.478 208 E N 3.435 123.650 120.200 0.024 0.000 2.489 208 E HA 0.014 4.365 4.350 0.001 0.000 0.193 208 E C 1.133 177.627 176.600 -0.176 0.000 1.057 208 E CA 0.024 56.415 56.400 -0.014 0.000 0.866 208 E CB 0.946 30.649 29.700 0.004 0.000 0.916 208 E HN 0.628 nan 8.360 nan 0.000 0.500 209 I N -1.533 118.831 120.570 -0.343 0.000 3.873 209 I HA 0.062 4.233 4.170 0.001 0.000 0.284 209 I C -0.229 175.626 176.117 -0.437 0.000 1.186 209 I CA 0.072 60.859 61.300 -0.855 0.000 1.362 209 I CB 0.684 38.086 38.000 -0.996 0.000 1.432 209 I HN -0.227 nan 8.210 nan 0.000 0.454 210 F N 4.149 123.894 119.950 -0.342 0.000 2.541 210 F HA 0.380 4.908 4.527 0.001 0.000 0.351 210 F C 0.244 176.157 175.800 0.188 0.000 1.209 210 F CA -0.883 57.133 58.000 0.027 0.000 1.277 210 F CB -0.377 38.782 39.000 0.266 0.000 1.632 210 F HN -0.074 nan 8.300 nan 0.000 0.619 211 L N 3.827 125.193 121.223 0.238 0.000 2.492 211 L HA -0.023 4.318 4.340 0.001 0.000 0.280 211 L C -0.944 176.127 176.870 0.334 0.000 1.240 211 L CA -1.256 53.737 54.840 0.255 0.000 0.831 211 L CB 0.133 42.306 42.059 0.189 0.000 1.100 211 L HN 0.222 nan 8.230 nan 0.000 0.505 212 P HA -0.221 nan 4.420 nan 0.000 0.216 212 P C 1.341 178.762 177.300 0.201 0.000 1.153 212 P CA 1.216 64.540 63.100 0.374 0.000 0.858 212 P CB 0.155 32.072 31.700 0.363 0.000 0.789 213 E N -1.569 118.742 120.200 0.185 0.000 2.058 213 E HA -0.234 4.117 4.350 0.001 0.000 0.194 213 E C 1.839 178.541 176.600 0.170 0.000 0.997 213 E CA 1.037 57.524 56.400 0.144 0.000 0.801 213 E CB -0.505 29.265 29.700 0.115 0.000 0.746 213 E HN 0.119 nan 8.360 nan 0.000 0.450 214 F N 1.673 121.646 119.950 0.037 0.000 2.084 214 F HA -0.157 4.370 4.527 0.001 0.000 0.296 214 F C 2.304 178.174 175.800 0.116 0.000 1.111 214 F CA 1.654 59.669 58.000 0.025 0.000 1.224 214 F CB -0.339 38.616 39.000 -0.075 0.000 0.991 214 F HN 0.014 nan 8.300 nan 0.000 0.471 215 Q N 0.228 119.980 119.800 -0.080 0.000 2.084 215 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 215 Q C 2.410 178.074 176.000 -0.561 0.000 0.978 215 Q CA 1.845 57.464 55.803 -0.306 0.000 0.844 215 Q CB -0.460 28.191 28.738 -0.144 0.000 0.898 215 Q HN 0.465 nan 8.270 nan 0.000 0.426 216 L N -0.827 120.128 121.223 -0.447 0.000 2.141 216 L HA -0.159 4.181 4.340 0.001 0.000 0.209 216 L C 2.197 178.916 176.870 -0.253 0.000 1.094 216 L CA 0.905 55.510 54.840 -0.391 0.000 0.763 216 L CB -0.411 41.545 42.059 -0.171 0.000 0.908 216 L HN 0.360 nan 8.230 nan 0.000 0.437 217 W N 0.909 122.015 121.300 -0.323 0.000 2.381 217 W HA -0.187 4.474 4.660 0.002 0.000 0.301 217 W C 2.529 178.851 176.519 -0.329 0.000 1.205 217 W CA 1.288 58.477 57.345 -0.260 0.000 1.285 217 W CB -0.047 29.293 29.460 -0.200 0.000 1.133 217 W HN 0.086 nan 8.180 nan 0.000 0.521 218 Q N 0.094 119.651 119.800 -0.405 0.000 2.119 218 Q HA -0.190 4.150 4.340 0.001 0.000 0.201 218 Q C 2.224 177.859 176.000 -0.608 0.000 0.972 218 Q CA 2.000 57.458 55.803 -0.576 0.000 0.847 218 Q CB -0.422 28.031 28.738 -0.475 0.000 0.903 218 Q HN 0.417 nan 8.270 nan 0.000 0.433 219 I N 0.783 120.940 120.570 -0.690 0.000 2.226 219 I HA -0.244 3.927 4.170 0.001 0.000 0.245 219 I C 2.567 178.425 176.117 -0.431 0.000 1.100 219 I CA 0.958 61.873 61.300 -0.641 0.000 1.374 219 I CB -0.256 37.342 38.000 -0.670 0.000 1.057 219 I HN 0.231 nan 8.210 nan 0.000 0.413 220 E N 1.304 121.257 120.200 -0.411 0.000 2.107 220 E HA -0.235 4.116 4.350 0.001 0.000 0.191 220 E C 1.771 178.168 176.600 -0.339 0.000 0.982 220 E CA 1.323 57.530 56.400 -0.321 0.000 0.809 220 E CB -0.179 29.353 29.700 -0.279 0.000 0.756 220 E HN 0.431 nan 8.360 nan 0.000 0.459 221 N N -0.815 117.578 118.700 -0.511 0.000 2.142 221 N HA -0.191 4.550 4.740 0.001 0.000 0.186 221 N C -0.197 175.233 175.510 -0.132 0.000 1.023 221 N CA 0.904 53.684 53.050 -0.449 0.000 0.852 221 N CB 0.032 38.002 38.487 -0.861 0.000 0.998 221 N HN 0.050 nan 8.380 nan 0.000 0.424 222 Y N 0.864 120.970 120.300 -0.325 0.000 2.475 222 Y HA 0.316 4.866 4.550 0.001 0.000 0.343 222 Y C -0.976 174.773 175.900 -0.252 0.000 1.068 222 Y CA -1.350 56.615 58.100 -0.226 0.000 1.307 222 Y CB 0.252 38.607 38.460 -0.176 0.000 1.097 222 Y HN -0.148 nan 8.280 nan 0.000 0.530 223 K N 6.399 126.614 120.400 -0.308 0.000 2.405 223 K HA 0.076 4.397 4.320 0.001 0.000 0.276 223 K C -2.390 173.992 176.600 -0.364 0.000 1.099 223 K CA -0.759 55.342 56.287 -0.311 0.000 1.120 223 K CB 0.351 32.709 32.500 -0.237 0.000 0.877 223 K HN 0.339 nan 8.250 nan 0.000 0.472 224 P HA 0.069 nan 4.420 nan 0.000 0.274 224 P C -0.143 177.078 177.300 -0.132 0.000 1.237 224 P CA -0.448 62.536 63.100 -0.195 0.000 0.793 224 P CB 0.685 32.338 31.700 -0.079 0.000 0.977 225 D N 0.003 120.351 120.400 -0.087 0.000 2.224 225 D HA -0.068 4.572 4.640 0.001 0.000 0.205 225 D C 0.545 176.865 176.300 0.034 0.000 0.965 225 D CA 1.572 55.551 54.000 -0.036 0.000 0.852 225 D CB 0.339 41.118 40.800 -0.036 0.000 0.947 225 D HN 0.184 nan 8.370 nan 0.000 0.494 226 K N -0.014 120.426 120.400 0.067 0.000 2.542 226 K HA 0.349 4.670 4.320 0.001 0.000 0.259 226 K C -1.849 174.813 176.600 0.103 0.000 0.932 226 K CA -0.567 55.761 56.287 0.069 0.000 0.820 226 K CB 2.331 34.929 32.500 0.163 0.000 1.345 226 K HN -0.324 nan 8.250 nan 0.000 0.432 227 V N 4.627 124.549 119.914 0.014 0.000 2.487 227 V HA 0.514 4.635 4.120 0.001 0.000 0.298 227 V C -1.344 174.789 176.094 0.065 0.000 1.028 227 V CA -0.673 61.720 62.300 0.154 0.000 0.860 227 V CB 1.349 33.256 31.823 0.139 0.000 0.991 227 V HN 0.683 nan 8.190 nan 0.000 0.427 228 Y N 3.204 123.673 120.300 0.282 0.000 2.341 228 Y HA 0.538 5.088 4.550 0.001 0.000 0.338 228 Y C 0.174 176.190 175.900 0.193 0.000 0.965 228 Y CA -0.604 57.612 58.100 0.193 0.000 1.108 228 Y CB 1.916 40.459 38.460 0.138 0.000 1.180 228 Y HN 0.480 nan 8.280 nan 0.000 0.458 229 K N 3.397 123.913 120.400 0.193 0.000 2.339 229 K HA 0.622 4.943 4.320 0.001 0.000 0.264 229 K C -1.571 174.951 176.600 -0.131 0.000 0.986 229 K CA -0.562 55.650 56.287 -0.126 0.000 0.866 229 K CB 0.954 33.342 32.500 -0.188 0.000 1.103 229 K HN 0.505 nan 8.250 nan 0.000 0.441 230 V N 4.396 124.191 119.914 -0.199 0.000 2.432 230 V HA 0.165 4.286 4.120 0.001 0.000 0.275 230 V C 0.009 175.991 176.094 -0.186 0.000 1.043 230 V CA -0.732 61.483 62.300 -0.141 0.000 0.925 230 V CB 1.268 33.015 31.823 -0.126 0.000 0.985 230 V HN 0.750 nan 8.190 nan 0.000 0.466 231 E N 3.307 123.432 120.200 -0.126 0.000 2.316 231 E HA 0.512 4.862 4.350 0.001 0.000 0.275 231 E C 0.780 177.323 176.600 -0.094 0.000 1.029 231 E CA 0.997 57.327 56.400 -0.116 0.000 0.871 231 E CB 1.205 30.859 29.700 -0.076 0.000 1.022 231 E HN 1.009 nan 8.360 nan 0.000 0.418 232 G N 2.298 111.043 108.800 -0.092 0.000 2.553 232 G HA2 0.036 3.997 3.960 0.001 0.000 0.242 232 G HA3 0.036 3.997 3.960 0.001 0.000 0.242 232 G C 0.485 175.344 174.900 -0.068 0.000 1.277 232 G CA -0.158 44.904 45.100 -0.065 0.000 0.910 232 G HN 1.189 nan 8.290 nan 0.000 0.576 233 G N -0.780 107.991 108.800 -0.049 0.000 2.641 233 G HA2 0.386 4.347 3.960 0.001 0.000 0.254 233 G HA3 0.386 4.347 3.960 0.001 0.000 0.254 233 G C -0.063 174.814 174.900 -0.039 0.000 1.315 233 G CA 1.259 46.330 45.100 -0.048 0.000 0.907 233 G HN 2.774 nan 8.290 nan 0.000 0.572 234 D N -3.901 116.474 120.400 -0.042 0.000 2.958 234 D HA 0.494 5.135 4.640 0.001 0.000 0.306 234 D C 0.917 177.208 176.300 -0.014 0.000 1.226 234 D CA 0.214 54.205 54.000 -0.014 0.000 1.032 234 D CB -0.088 40.711 40.800 -0.003 0.000 1.400 234 D HN 0.599 nan 8.370 nan 0.000 0.587 235 H N -0.691 118.322 119.070 -0.095 0.000 2.387 235 H HA 0.079 4.636 4.556 0.001 0.000 0.299 235 H C 0.372 175.618 175.328 -0.137 0.000 1.099 235 H CA 1.528 57.499 56.048 -0.127 0.000 1.315 235 H CB -0.118 29.547 29.762 -0.161 0.000 1.380 235 H HN 0.211 nan 8.280 nan 0.000 0.513 236 L N 1.928 123.017 121.223 -0.225 0.000 2.512 236 L HA 0.116 4.457 4.340 0.001 0.000 0.247 236 L C 0.850 177.639 176.870 -0.134 0.000 1.204 236 L CA -0.238 54.442 54.840 -0.267 0.000 1.153 236 L CB 0.327 42.155 42.059 -0.385 0.000 1.415 236 L HN 0.322 nan 8.230 nan 0.000 0.406 237 L N 1.127 122.304 121.223 -0.076 0.000 2.265 237 L HA -0.183 4.158 4.340 0.001 0.000 0.215 237 L C 2.640 179.554 176.870 0.073 0.000 1.117 237 L CA 0.832 55.636 54.840 -0.059 0.000 0.782 237 L CB -0.274 41.634 42.059 -0.251 0.000 0.914 237 L HN 0.722 nan 8.230 nan 0.000 0.441 238 Q N 0.284 120.184 119.800 0.166 0.000 2.488 238 Q HA -0.100 4.241 4.340 0.001 0.000 0.211 238 Q C 1.608 177.569 176.000 -0.066 0.000 0.967 238 Q CA 1.289 57.121 55.803 0.048 0.000 0.926 238 Q CB 0.061 28.731 28.738 -0.112 0.000 0.992 238 Q HN 0.559 nan 8.270 nan 0.000 0.506 239 L N 0.334 121.505 121.223 -0.087 0.000 2.526 239 L HA 0.075 4.416 4.340 0.001 0.000 0.210 239 L C 2.175 179.019 176.870 -0.044 0.000 1.048 239 L CA 1.168 55.960 54.840 -0.080 0.000 0.852 239 L CB -0.029 41.987 42.059 -0.071 0.000 1.128 239 L HN 0.198 nan 8.230 nan 0.000 0.482 240 T N -3.851 110.677 114.554 -0.044 0.000 3.051 240 T HA 0.094 4.445 4.350 0.001 0.000 0.255 240 T C 1.140 175.820 174.700 -0.032 0.000 1.085 240 T CA 0.331 62.413 62.100 -0.030 0.000 1.109 240 T CB 0.220 69.068 68.868 -0.033 0.000 0.921 240 T HN -0.081 nan 8.240 nan 0.000 0.488 241 K N 1.184 121.563 120.400 -0.035 0.000 3.012 241 K HA 0.298 4.619 4.320 0.001 0.000 0.207 241 K C 0.912 177.498 176.600 -0.025 0.000 1.130 241 K CA -0.055 56.211 56.287 -0.035 0.000 1.021 241 K CB 0.450 32.919 32.500 -0.053 0.000 0.736 241 K HN 0.233 nan 8.250 nan 0.000 0.448 242 T N 1.001 115.541 114.554 -0.022 0.000 2.624 242 T HA -0.249 4.102 4.350 0.001 0.000 0.268 242 T C 1.839 176.524 174.700 -0.025 0.000 1.041 242 T CA 1.791 63.879 62.100 -0.020 0.000 1.159 242 T CB 0.085 68.931 68.868 -0.036 0.000 0.863 242 T HN 0.396 nan 8.240 nan 0.000 0.434 243 K N 0.951 121.336 120.400 -0.024 0.000 2.032 243 K HA -0.219 4.102 4.320 0.001 0.000 0.209 243 K C 2.204 178.787 176.600 -0.028 0.000 1.048 243 K CA 1.777 58.050 56.287 -0.022 0.000 0.927 243 K CB -0.113 32.378 32.500 -0.015 0.000 0.712 243 K HN 0.200 nan 8.250 nan 0.000 0.441 244 E N 0.916 121.098 120.200 -0.030 0.000 2.085 244 E HA -0.166 4.185 4.350 0.001 0.000 0.194 244 E C 1.957 178.521 176.600 -0.061 0.000 0.994 244 E CA 1.213 57.590 56.400 -0.038 0.000 0.801 244 E CB -0.141 29.535 29.700 -0.039 0.000 0.743 244 E HN 0.320 nan 8.360 nan 0.000 0.453 245 I N 0.689 121.227 120.570 -0.055 0.000 2.226 245 I HA -0.226 3.945 4.170 0.001 0.000 0.245 245 I C 2.210 178.257 176.117 -0.118 0.000 1.100 245 I CA 1.385 62.646 61.300 -0.066 0.000 1.374 245 I CB -1.448 36.564 38.000 0.019 0.000 1.057 245 I HN 0.062 nan 8.210 nan 0.000 0.413 246 A N 0.612 123.372 122.820 -0.100 0.000 1.902 246 A HA -0.212 4.109 4.320 0.001 0.000 0.217 246 A C 2.227 179.759 177.584 -0.087 0.000 1.181 246 A CA 1.598 53.562 52.037 -0.122 0.000 0.623 246 A CB -0.604 18.358 19.000 -0.064 0.000 0.818 246 A HN 0.511 nan 8.150 nan 0.000 0.443 247 E N -0.384 119.782 120.200 -0.057 0.000 2.077 247 E HA -0.144 4.207 4.350 0.001 0.000 0.193 247 E C 1.891 178.448 176.600 -0.071 0.000 0.989 247 E CA 1.184 57.567 56.400 -0.029 0.000 0.800 247 E CB -0.294 29.398 29.700 -0.014 0.000 0.746 247 E HN 0.701 nan 8.360 nan 0.000 0.452 248 I N 1.078 121.550 120.570 -0.164 0.000 2.252 248 I HA -0.270 3.901 4.170 0.001 0.000 0.245 248 I C 2.329 178.287 176.117 -0.265 0.000 1.102 248 I CA 0.978 62.064 61.300 -0.355 0.000 1.385 248 I CB -0.139 37.540 38.000 -0.534 0.000 1.064 248 I HN 0.111 nan 8.210 nan 0.000 0.414 249 L N 0.058 121.154 121.223 -0.211 0.000 2.131 249 L HA -0.234 4.107 4.340 0.001 0.000 0.210 249 L C 2.606 179.495 176.870 0.032 0.000 1.092 249 L CA 1.042 55.775 54.840 -0.177 0.000 0.759 249 L CB -0.523 41.190 42.059 -0.575 0.000 0.903 249 L HN 0.300 nan 8.230 nan 0.000 0.435 250 Q N 0.739 120.560 119.800 0.036 0.000 2.079 250 Q HA -0.212 4.129 4.340 0.001 0.000 0.200 250 Q C 1.948 178.043 176.000 0.157 0.000 0.974 250 Q CA 1.696 57.612 55.803 0.189 0.000 0.840 250 Q CB -0.040 28.816 28.738 0.196 0.000 0.898 250 Q HN 0.453 nan 8.270 nan 0.000 0.430 251 E N -0.760 119.496 120.200 0.093 0.000 2.110 251 E HA -0.140 4.210 4.350 0.001 0.000 0.193 251 E C 2.012 178.691 176.600 0.133 0.000 0.988 251 E CA 1.340 57.805 56.400 0.108 0.000 0.804 251 E CB -0.013 29.769 29.700 0.136 0.000 0.745 251 E HN 0.210 nan 8.360 nan 0.000 0.458 252 V N 1.551 121.564 119.914 0.166 0.000 2.343 252 V HA -0.274 3.847 4.120 0.001 0.000 0.247 252 V C 2.387 178.618 176.094 0.229 0.000 1.051 252 V CA 1.850 64.314 62.300 0.274 0.000 1.036 252 V CB -0.700 31.298 31.823 0.292 0.000 0.654 252 V HN 0.309 nan 8.190 nan 0.000 0.451 253 A N -0.190 122.753 122.820 0.205 0.000 1.940 253 A HA -0.246 4.075 4.320 0.001 0.000 0.219 253 A C 1.899 179.535 177.584 0.086 0.000 1.176 253 A CA 2.013 54.127 52.037 0.128 0.000 0.631 253 A CB -0.518 18.595 19.000 0.188 0.000 0.814 253 A HN 0.566 nan 8.150 nan 0.000 0.446 254 D N -1.221 119.225 120.400 0.077 0.000 2.347 254 D HA -0.000 4.641 4.640 0.001 0.000 0.215 254 D C 1.417 177.684 176.300 -0.055 0.000 0.976 254 D CA 1.338 55.347 54.000 0.015 0.000 0.884 254 D CB 0.022 40.835 40.800 0.021 0.000 0.915 254 D HN 0.440 nan 8.370 nan 0.000 0.526 255 T N -0.873 113.614 114.554 -0.111 0.000 3.046 255 T HA 0.045 4.396 4.350 0.001 0.000 0.242 255 T C 0.123 174.521 174.700 -0.502 0.000 1.018 255 T CA 0.333 62.211 62.100 -0.370 0.000 1.131 255 T CB 0.329 68.836 68.868 -0.602 0.000 0.904 255 T HN -0.002 nan 8.240 nan 0.000 0.459 256 Y N 2.711 123.036 120.300 0.043 0.000 2.364 256 Y HA 0.545 5.096 4.550 0.001 0.000 0.340 256 Y C 0.364 176.266 175.900 0.004 0.000 0.975 256 Y CA -1.619 56.497 58.100 0.027 0.000 1.089 256 Y CB 1.037 39.520 38.460 0.038 0.000 1.192 256 Y HN 0.246 nan 8.280 nan 0.000 0.454 257 N N 0.000 118.782 118.700 0.137 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.090 53.050 0.067 0.000 0.885 257 N CB 0.000 38.506 38.487 0.032 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667