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 1h69_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.002 177.584 -0.970 0.000 1.274 1 A CA 0.000 51.839 52.037 -0.331 0.000 0.836 1 A CB 0.000 18.791 19.000 -0.348 0.000 0.831 2 G N -0.544 107.331 108.800 -1.543 0.000 2.739 2 G HA2 0.545 4.504 3.960 -0.001 0.000 0.291 2 G HA3 0.545 4.504 3.960 -0.001 0.000 0.291 2 G C -0.395 173.486 174.900 -1.699 0.000 1.478 2 G CA -0.295 43.797 45.100 -1.681 0.000 1.062 2 G HN 0.451 nan 8.290 nan 0.000 0.532 3 R N 0.882 120.697 120.500 -1.142 0.000 2.369 3 R HA 0.190 4.530 4.340 -0.001 0.000 0.210 3 R C 0.445 176.472 176.300 -0.455 0.000 0.881 3 R CA -0.147 55.361 56.100 -0.986 0.000 1.031 3 R CB 0.764 30.747 30.300 -0.528 0.000 1.184 3 R HN 0.388 nan 8.270 nan 0.000 0.581 4 R N 0.991 121.356 120.500 -0.225 0.000 2.229 4 R HA 0.495 4.835 4.340 -0.001 0.000 0.332 4 R C -1.092 175.400 176.300 0.319 0.000 0.989 4 R CA 0.011 56.162 56.100 0.085 0.000 0.842 4 R CB 1.607 31.913 30.300 0.010 0.000 1.119 4 R HN 0.087 nan 8.270 nan 0.000 0.456 5 A N 3.589 126.607 122.820 0.329 0.000 2.386 5 A HA 0.659 4.979 4.320 -0.001 0.000 0.311 5 A C -1.730 175.881 177.584 0.045 0.000 1.068 5 A CA -0.672 51.474 52.037 0.183 0.000 0.743 5 A CB 1.302 20.297 19.000 -0.007 0.000 1.258 5 A HN 0.557 nan 8.150 nan 0.000 0.429 6 L N 2.667 123.884 121.223 -0.010 0.000 2.362 6 L HA 0.744 5.084 4.340 -0.001 0.000 0.275 6 L C -1.227 175.532 176.870 -0.184 0.000 0.998 6 L CA -0.299 54.499 54.840 -0.070 0.000 0.820 6 L CB 1.223 43.263 42.059 -0.031 0.000 1.270 6 L HN 0.578 nan 8.230 nan 0.000 0.415 7 I N 5.995 126.446 120.570 -0.199 0.000 2.382 7 I HA 0.362 4.531 4.170 -0.001 0.000 0.285 7 I C -0.803 175.133 176.117 -0.302 0.000 1.007 7 I CA -0.870 60.282 61.300 -0.247 0.000 1.142 7 I CB 1.766 39.658 38.000 -0.180 0.000 1.289 7 I HN 0.256 nan 8.210 nan 0.000 0.453 8 V N 7.146 126.789 119.914 -0.451 0.000 2.333 8 V HA 0.294 4.414 4.120 -0.001 0.000 0.274 8 V C -0.139 175.789 176.094 -0.277 0.000 1.028 8 V CA -0.533 61.463 62.300 -0.506 0.000 0.851 8 V CB 1.512 32.808 31.823 -0.880 0.000 1.000 8 V HN 0.429 nan 8.190 nan 0.000 0.456 9 L N 5.172 126.282 121.223 -0.187 0.000 2.309 9 L HA 0.860 5.199 4.340 -0.001 0.000 0.282 9 L C 0.325 177.211 176.870 0.026 0.000 1.036 9 L CA -0.094 54.727 54.840 -0.032 0.000 0.806 9 L CB 1.580 43.639 42.059 -0.000 0.000 1.220 9 L HN 0.647 nan 8.230 nan 0.000 0.429 10 A N 4.690 127.599 122.820 0.148 0.000 3.105 10 A HA 0.551 4.871 4.320 -0.001 0.000 0.336 10 A C -0.979 176.842 177.584 0.395 0.000 1.042 10 A CA -0.310 51.854 52.037 0.212 0.000 0.851 10 A CB -0.514 18.541 19.000 0.092 0.000 1.068 10 A HN 0.768 nan 8.150 nan 0.000 0.477 11 H N 0.534 119.817 119.070 0.355 0.000 3.087 11 H HA 0.249 4.804 4.556 -0.001 0.000 0.348 11 H C 0.600 175.853 175.328 -0.125 0.000 1.092 11 H CA 0.266 56.378 56.048 0.107 0.000 1.285 11 H CB 2.323 32.133 29.762 0.080 0.000 1.875 11 H HN 0.428 nan 8.280 nan 0.000 0.512 12 S N 2.397 117.788 115.700 -0.515 0.000 2.496 12 S HA 0.069 4.538 4.470 -0.001 0.000 0.224 12 S C 0.166 174.711 174.600 -0.093 0.000 0.996 12 S CA 0.027 57.909 58.200 -0.529 0.000 0.927 12 S CB 0.368 63.004 63.200 -0.941 0.000 0.774 12 S HN 0.434 nan 8.310 nan 0.000 0.524 13 E N 1.436 121.733 120.200 0.162 0.000 2.175 13 E HA 0.361 4.711 4.350 -0.001 0.000 0.278 13 E C 0.276 176.758 176.600 -0.197 0.000 0.969 13 E CA -0.445 55.941 56.400 -0.022 0.000 0.796 13 E CB 1.081 30.801 29.700 0.034 0.000 1.104 13 E HN 0.270 nan 8.360 nan 0.000 0.395 14 R N 0.518 120.800 120.500 -0.363 0.000 2.235 14 R HA -0.050 4.289 4.340 -0.001 0.000 0.213 14 R C 1.461 177.508 176.300 -0.422 0.000 1.059 14 R CA 1.336 56.961 56.100 -0.793 0.000 0.997 14 R CB 0.021 29.886 30.300 -0.726 0.000 0.884 14 R HN 0.522 nan 8.270 nan 0.000 0.462 15 T N -1.807 112.619 114.554 -0.215 0.000 3.129 15 T HA 0.026 4.375 4.350 -0.001 0.000 0.251 15 T C 0.993 175.653 174.700 -0.068 0.000 1.117 15 T CA -0.084 61.955 62.100 -0.102 0.000 1.034 15 T CB 0.046 68.873 68.868 -0.069 0.000 0.968 15 T HN 0.079 nan 8.240 nan 0.000 0.526 16 S N 0.274 115.887 115.700 -0.145 0.000 2.614 16 S HA 0.404 4.873 4.470 -0.001 0.000 0.265 16 S C 0.639 175.205 174.600 -0.058 0.000 1.303 16 S CA -0.859 57.223 58.200 -0.196 0.000 1.000 16 S CB 0.437 63.175 63.200 -0.768 0.000 0.935 16 S HN 0.131 nan 8.310 nan 0.000 0.551 17 F N 1.710 121.564 119.950 -0.159 0.000 2.234 17 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 17 F C 2.155 177.882 175.800 -0.121 0.000 1.087 17 F CA 1.372 59.309 58.000 -0.105 0.000 1.340 17 F CB -0.615 38.327 39.000 -0.098 0.000 1.031 17 F HN 0.648 nan 8.300 nan 0.000 0.500 18 N N -0.588 118.040 118.700 -0.120 0.000 2.104 18 N HA -0.286 4.454 4.740 -0.001 0.000 0.190 18 N C 1.886 177.295 175.510 -0.168 0.000 1.024 18 N CA 1.725 54.678 53.050 -0.161 0.000 0.853 18 N CB -0.700 37.746 38.487 -0.069 0.000 1.008 18 N HN 0.404 nan 8.380 nan 0.000 0.424 19 Y N 1.621 121.766 120.300 -0.258 0.000 2.242 19 Y HA -0.095 4.454 4.550 -0.001 0.000 0.291 19 Y C 2.370 178.156 175.900 -0.190 0.000 1.137 19 Y CA 1.391 59.384 58.100 -0.179 0.000 1.181 19 Y CB -0.357 38.008 38.460 -0.158 0.000 0.989 19 Y HN 0.053 nan 8.280 nan 0.000 0.527 20 A N 0.053 122.785 122.820 -0.147 0.000 1.902 20 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 20 A C 2.190 179.559 177.584 -0.359 0.000 1.181 20 A CA 1.916 53.805 52.037 -0.246 0.000 0.623 20 A CB -0.643 18.173 19.000 -0.306 0.000 0.818 20 A HN 0.471 nan 8.150 nan 0.000 0.443 21 M N -0.545 118.771 119.600 -0.473 0.000 2.229 21 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 21 M C 2.117 178.365 176.300 -0.086 0.000 1.063 21 M CA 1.422 56.535 55.300 -0.311 0.000 1.114 21 M CB -0.822 31.517 32.600 -0.436 0.000 1.387 21 M HN 0.450 nan 8.290 nan 0.000 0.420 22 K N 0.668 120.941 120.400 -0.211 0.000 2.031 22 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 22 K C 1.683 178.128 176.600 -0.258 0.000 1.049 22 K CA 1.194 57.349 56.287 -0.219 0.000 0.939 22 K CB 0.018 32.318 32.500 -0.333 0.000 0.717 22 K HN 0.216 nan 8.250 nan 0.000 0.438 23 E N 0.690 120.681 120.200 -0.348 0.000 2.051 23 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 23 E C 2.021 178.512 176.600 -0.181 0.000 0.991 23 E CA 1.207 57.444 56.400 -0.272 0.000 0.799 23 E CB -0.378 29.170 29.700 -0.252 0.000 0.748 23 E HN 0.386 nan 8.360 nan 0.000 0.449 24 A N 1.689 124.419 122.820 -0.151 0.000 1.892 24 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 24 A C 2.454 179.920 177.584 -0.197 0.000 1.188 24 A CA 2.569 54.533 52.037 -0.121 0.000 0.631 24 A CB -0.731 18.241 19.000 -0.048 0.000 0.822 24 A HN 0.290 nan 8.150 nan 0.000 0.447 25 A N -0.388 122.301 122.820 -0.218 0.000 1.902 25 A HA 0.165 4.484 4.320 -0.001 0.000 0.217 25 A C 2.526 179.909 177.584 -0.335 0.000 1.181 25 A CA 2.214 54.007 52.037 -0.406 0.000 0.623 25 A CB -1.036 17.804 19.000 -0.267 0.000 0.818 25 A HN 1.094 nan 8.150 nan 0.000 0.443 26 A N -0.145 122.534 122.820 -0.236 0.000 1.873 26 A HA 0.187 4.507 4.320 -0.001 0.000 0.215 26 A C 2.535 180.020 177.584 -0.165 0.000 1.186 26 A CA 2.095 54.016 52.037 -0.194 0.000 0.616 26 A CB -1.113 17.792 19.000 -0.158 0.000 0.823 26 A HN 1.068 nan 8.150 nan 0.000 0.442 27 A N -0.064 122.666 122.820 -0.150 0.000 1.883 27 A HA 0.094 4.414 4.320 -0.001 0.000 0.217 27 A C 2.517 180.028 177.584 -0.123 0.000 1.186 27 A CA 2.382 54.351 52.037 -0.113 0.000 0.624 27 A CB -1.073 17.868 19.000 -0.098 0.000 0.822 27 A HN 1.095 nan 8.150 nan 0.000 0.444 28 A N -1.059 121.655 122.820 -0.176 0.000 1.930 28 A HA 0.057 4.377 4.320 -0.001 0.000 0.217 28 A C 2.053 179.522 177.584 -0.192 0.000 1.175 28 A CA 1.607 53.532 52.037 -0.187 0.000 0.627 28 A CB -0.488 18.353 19.000 -0.264 0.000 0.815 28 A HN 0.397 nan 8.150 nan 0.000 0.443 29 L N -0.171 120.887 121.223 -0.275 0.000 2.056 29 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 29 L C 2.369 179.224 176.870 -0.024 0.000 1.078 29 L CA 1.920 56.566 54.840 -0.323 0.000 0.749 29 L CB -0.416 41.325 42.059 -0.531 0.000 0.901 29 L HN 0.316 nan 8.230 nan 0.000 0.433 30 K N -0.571 119.813 120.400 -0.027 0.000 2.097 30 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 30 K C 2.016 178.639 176.600 0.039 0.000 1.049 30 K CA 1.128 57.435 56.287 0.033 0.000 0.933 30 K CB -0.141 32.353 32.500 -0.009 0.000 0.717 30 K HN 0.236 nan 8.250 nan 0.000 0.442 31 K N 0.657 121.060 120.400 0.005 0.000 2.209 31 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 31 K C 1.131 177.755 176.600 0.040 0.000 1.048 31 K CA 0.860 57.152 56.287 0.007 0.000 0.940 31 K CB 0.175 32.663 32.500 -0.020 0.000 0.729 31 K HN -0.048 nan 8.250 nan 0.000 0.451 32 K N -0.311 120.147 120.400 0.097 0.000 2.446 32 K HA 0.114 4.434 4.320 -0.001 0.000 0.203 32 K C 0.678 177.371 176.600 0.155 0.000 1.027 32 K CA 0.409 56.785 56.287 0.147 0.000 1.166 32 K CB 0.897 33.531 32.500 0.224 0.000 0.869 32 K HN 0.347 nan 8.250 nan 0.000 0.504 33 G N 0.727 109.593 108.800 0.111 0.000 2.141 33 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.242 33 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.242 33 G C -0.359 174.545 174.900 0.007 0.000 0.982 33 G CA -0.238 44.876 45.100 0.023 0.000 0.662 33 G HN 0.210 nan 8.290 nan 0.000 0.527 34 W N 0.542 121.792 121.300 -0.083 0.000 2.215 34 W HA 0.624 5.284 4.660 -0.000 0.000 0.342 34 W C 0.753 177.224 176.519 -0.080 0.000 1.237 34 W CA -0.454 56.834 57.345 -0.094 0.000 1.283 34 W CB 0.621 30.020 29.460 -0.101 0.000 1.131 34 W HN 0.180 nan 8.180 nan 0.000 0.606 35 E N 1.000 121.310 120.200 0.183 0.000 2.134 35 E HA 0.433 4.783 4.350 -0.001 0.000 0.278 35 E C -1.497 175.174 176.600 0.119 0.000 0.959 35 E CA -0.415 56.041 56.400 0.092 0.000 0.783 35 E CB 1.004 30.725 29.700 0.035 0.000 1.095 35 E HN 0.200 nan 8.360 nan 0.000 0.399 36 V N 5.500 125.449 119.914 0.059 0.000 2.378 36 V HA 0.301 4.421 4.120 -0.001 0.000 0.288 36 V C -0.227 175.864 176.094 -0.004 0.000 1.016 36 V CA -0.748 61.562 62.300 0.017 0.000 0.840 36 V CB 1.509 33.310 31.823 -0.038 0.000 0.994 36 V HN 0.487 nan 8.190 nan 0.000 0.431 37 V N 4.487 124.398 119.914 -0.004 0.000 2.630 37 V HA 0.562 4.681 4.120 -0.001 0.000 0.305 37 V C -0.122 175.948 176.094 -0.041 0.000 1.046 37 V CA -0.629 61.667 62.300 -0.007 0.000 0.934 37 V CB 2.145 33.979 31.823 0.019 0.000 1.003 37 V HN 0.917 nan 8.190 nan 0.000 0.451 38 E N 0.952 121.128 120.200 -0.039 0.000 2.312 38 E HA 0.613 4.963 4.350 -0.001 0.000 0.267 38 E C -1.210 175.354 176.600 -0.061 0.000 0.894 38 E CA -0.542 55.815 56.400 -0.071 0.000 0.773 38 E CB 2.201 31.861 29.700 -0.067 0.000 1.241 38 E HN 0.551 nan 8.360 nan 0.000 0.432 39 S N 1.736 117.362 115.700 -0.123 0.000 2.259 39 S HA 0.084 4.553 4.470 -0.001 0.000 0.181 39 S C -1.239 173.258 174.600 -0.171 0.000 1.589 39 S CA -0.620 57.494 58.200 -0.143 0.000 1.234 39 S CB 0.306 63.355 63.200 -0.251 0.000 1.119 39 S HN 0.427 nan 8.310 nan 0.000 0.458 40 D N 3.769 124.134 120.400 -0.059 0.000 2.435 40 D HA 0.157 4.796 4.640 -0.001 0.000 0.230 40 D C 1.398 177.710 176.300 0.020 0.000 1.215 40 D CA -0.290 53.715 54.000 0.008 0.000 0.947 40 D CB 0.237 41.090 40.800 0.089 0.000 1.048 40 D HN 0.412 nan 8.370 nan 0.000 0.512 41 L N 2.927 124.105 121.223 -0.075 0.000 2.034 41 L HA -0.296 4.044 4.340 -0.001 0.000 0.217 41 L C 1.771 178.652 176.870 0.017 0.000 1.077 41 L CA 1.400 56.184 54.840 -0.094 0.000 0.769 41 L CB -0.684 41.218 42.059 -0.262 0.000 0.890 41 L HN 0.447 nan 8.230 nan 0.000 0.435 42 Y N -0.140 120.202 120.300 0.068 0.000 2.200 42 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 42 Y C 2.683 178.633 175.900 0.082 0.000 1.137 42 Y CA 1.274 59.422 58.100 0.081 0.000 1.163 42 Y CB -0.603 37.898 38.460 0.069 0.000 0.988 42 Y HN 0.123 nan 8.280 nan 0.000 0.518 43 A N -0.362 122.599 122.820 0.235 0.000 1.972 43 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 43 A C 2.100 179.763 177.584 0.132 0.000 1.169 43 A CA 1.838 53.970 52.037 0.158 0.000 0.635 43 A CB -0.739 18.343 19.000 0.137 0.000 0.810 43 A HN 0.494 nan 8.150 nan 0.000 0.446 44 M N -1.365 118.318 119.600 0.139 0.000 2.558 44 M HA 0.034 4.514 4.480 -0.001 0.000 0.255 44 M C 0.712 177.103 176.300 0.150 0.000 1.113 44 M CA 0.375 55.763 55.300 0.147 0.000 1.097 44 M CB 0.032 32.744 32.600 0.186 0.000 1.426 44 M HN 0.459 nan 8.290 nan 0.000 0.488 45 N N 1.176 119.962 118.700 0.144 0.000 2.725 45 N HA -0.231 4.508 4.740 -0.001 0.000 0.251 45 N C -0.837 174.735 175.510 0.104 0.000 1.031 45 N CA 0.258 53.373 53.050 0.109 0.000 0.720 45 N CB -1.355 37.181 38.487 0.081 0.000 0.930 45 N HN 0.313 nan 8.380 nan 0.000 0.543 46 F N 1.667 121.611 119.950 -0.010 0.000 2.608 46 F HA 0.087 4.614 4.527 -0.001 0.000 0.380 46 F C 1.237 177.033 175.800 -0.007 0.000 1.083 46 F CA 0.011 58.017 58.000 0.011 0.000 1.266 46 F CB 0.238 39.257 39.000 0.031 0.000 1.076 46 F HN 0.282 nan 8.300 nan 0.000 0.574 47 N N 7.994 126.209 118.700 -0.807 0.000 2.405 47 N HA 0.155 4.894 4.740 -0.001 0.000 0.260 47 N C -1.986 173.112 175.510 -0.687 0.000 1.152 47 N CA -1.412 51.292 53.050 -0.575 0.000 0.948 47 N CB 0.819 39.041 38.487 -0.443 0.000 1.111 47 N HN 0.373 nan 8.380 nan 0.000 0.485 48 P HA 0.151 nan 4.420 nan 0.000 0.262 48 P C -0.368 176.917 177.300 -0.025 0.000 1.304 48 P CA 0.090 63.190 63.100 -0.001 0.000 0.859 48 P CB 0.334 32.090 31.700 0.093 0.000 1.310 49 I N 2.897 123.415 120.570 -0.086 0.000 2.307 49 I HA 0.214 4.384 4.170 -0.001 0.000 0.289 49 I C 1.167 177.238 176.117 -0.078 0.000 1.021 49 I CA -1.803 59.455 61.300 -0.069 0.000 1.224 49 I CB 0.691 38.655 38.000 -0.060 0.000 1.376 49 I HN -0.083 nan 8.210 nan 0.000 0.470 50 I N 4.675 125.171 120.570 -0.123 0.000 2.618 50 I HA 0.456 4.626 4.170 -0.001 0.000 0.284 50 I C 0.456 176.525 176.117 -0.080 0.000 1.146 50 I CA 0.400 61.574 61.300 -0.210 0.000 1.425 50 I CB 0.675 38.243 38.000 -0.720 0.000 1.383 50 I HN 0.699 nan 8.210 nan 0.000 0.562 51 S N 4.608 120.385 115.700 0.128 0.000 2.643 51 S HA 0.426 4.895 4.470 -0.001 0.000 0.270 51 S C 0.581 175.279 174.600 0.164 0.000 1.166 51 S CA -1.005 57.275 58.200 0.133 0.000 0.815 51 S CB 1.525 64.727 63.200 0.002 0.000 1.139 51 S HN 0.870 nan 8.310 nan 0.000 0.472 52 R N 0.580 120.933 120.500 -0.245 0.000 2.285 52 R HA 0.086 4.426 4.340 -0.001 0.000 0.213 52 R C 0.788 176.982 176.300 -0.177 0.000 1.068 52 R CA 0.697 56.483 56.100 -0.523 0.000 1.004 52 R CB -0.584 29.095 30.300 -1.034 0.000 0.873 52 R HN 0.534 nan 8.270 nan 0.000 0.467 53 K N 0.868 121.217 120.400 -0.085 0.000 2.487 53 K HA -0.006 4.313 4.320 -0.001 0.000 0.192 53 K C 0.250 176.854 176.600 0.007 0.000 1.027 53 K CA 0.451 56.710 56.287 -0.046 0.000 1.054 53 K CB 0.277 32.748 32.500 -0.048 0.000 0.824 53 K HN 0.186 nan 8.250 nan 0.000 0.510 54 D N 0.614 121.057 120.400 0.072 0.000 2.347 54 D HA 0.029 4.669 4.640 -0.001 0.000 0.213 54 D C 0.071 176.416 176.300 0.074 0.000 0.985 54 D CA 0.587 54.652 54.000 0.109 0.000 0.879 54 D CB 0.245 41.197 40.800 0.255 0.000 0.919 54 D HN 0.076 nan 8.370 nan 0.000 0.526 55 I N 0.362 120.962 120.570 0.050 0.000 2.378 55 I HA 0.070 4.240 4.170 -0.001 0.000 0.291 55 I C 1.490 177.612 176.117 0.009 0.000 0.992 55 I CA -0.175 61.150 61.300 0.042 0.000 1.154 55 I CB 2.044 40.074 38.000 0.050 0.000 1.315 55 I HN -0.235 nan 8.210 nan 0.000 0.448 56 T N 0.996 115.565 114.554 0.024 0.000 3.037 56 T HA 0.270 4.620 4.350 -0.001 0.000 0.251 56 T C 0.902 175.543 174.700 -0.099 0.000 1.079 56 T CA 0.148 62.242 62.100 -0.010 0.000 1.067 56 T CB -0.103 68.784 68.868 0.032 0.000 0.948 56 T HN 0.580 nan 8.240 nan 0.000 0.496 57 G N 0.949 109.624 108.800 -0.208 0.000 2.588 57 G HA2 0.482 4.441 3.960 -0.001 0.000 0.281 57 G HA3 0.482 4.441 3.960 -0.001 0.000 0.281 57 G C -0.835 173.889 174.900 -0.294 0.000 1.236 57 G CA -1.018 43.732 45.100 -0.584 0.000 0.969 57 G HN 0.386 nan 8.290 nan 0.000 0.504 58 K N 0.276 120.508 120.400 -0.279 0.000 2.349 58 K HA 0.218 4.537 4.320 -0.001 0.000 0.288 58 K C 0.299 176.853 176.600 -0.077 0.000 1.058 58 K CA -0.079 56.129 56.287 -0.131 0.000 0.953 58 K CB 0.970 33.410 32.500 -0.099 0.000 0.997 58 K HN 0.238 nan 8.250 nan 0.000 0.477 59 L N 2.808 124.017 121.223 -0.023 0.000 2.482 59 L HA -0.033 4.307 4.340 -0.001 0.000 0.273 59 L C 1.797 178.685 176.870 0.029 0.000 1.228 59 L CA 0.260 55.122 54.840 0.036 0.000 0.827 59 L CB 0.187 42.307 42.059 0.101 0.000 1.099 59 L HN 0.708 nan 8.230 nan 0.000 0.494 60 K N 0.217 120.641 120.400 0.040 0.000 2.243 60 K HA -0.055 4.264 4.320 -0.001 0.000 0.201 60 K C 0.134 176.752 176.600 0.030 0.000 1.051 60 K CA 0.934 57.236 56.287 0.026 0.000 0.970 60 K CB 0.368 32.880 32.500 0.019 0.000 0.755 60 K HN 0.587 nan 8.250 nan 0.000 0.465 61 D N 0.190 120.621 120.400 0.052 0.000 2.586 61 D HA 0.135 4.774 4.640 -0.001 0.000 0.254 61 D C -2.094 174.267 176.300 0.102 0.000 1.248 61 D CA -1.800 52.234 54.000 0.055 0.000 0.843 61 D CB 1.602 42.423 40.800 0.035 0.000 1.332 61 D HN -0.022 nan 8.370 nan 0.000 0.523 62 P HA -0.088 nan 4.420 nan 0.000 0.217 62 P C 1.162 178.516 177.300 0.090 0.000 1.150 62 P CA 0.642 63.797 63.100 0.092 0.000 0.832 62 P CB 0.419 32.142 31.700 0.037 0.000 0.787 63 A N -0.406 122.453 122.820 0.066 0.000 2.014 63 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 63 A C 1.351 178.980 177.584 0.076 0.000 1.163 63 A CA 1.008 53.079 52.037 0.056 0.000 0.652 63 A CB -1.058 17.963 19.000 0.035 0.000 0.808 63 A HN 0.292 nan 8.150 nan 0.000 0.449 64 N N -0.942 117.812 118.700 0.090 0.000 2.804 64 N HA 0.304 5.044 4.740 -0.001 0.000 0.251 64 N C -1.087 174.497 175.510 0.123 0.000 1.250 64 N CA -0.557 52.545 53.050 0.087 0.000 0.820 64 N CB -0.021 38.492 38.487 0.043 0.000 1.156 64 N HN 0.194 nan 8.380 nan 0.000 0.512 65 F N 2.027 121.992 119.950 0.025 0.000 2.504 65 F HA 0.264 4.791 4.527 -0.001 0.000 0.369 65 F C -0.011 175.822 175.800 0.055 0.000 1.082 65 F CA 0.181 58.203 58.000 0.036 0.000 1.216 65 F CB 0.563 39.591 39.000 0.046 0.000 1.108 65 F HN 0.365 nan 8.300 nan 0.000 0.554 66 Q N 6.607 125.952 119.800 -0.758 0.000 2.337 66 Q HA 0.050 4.390 4.340 -0.001 0.000 0.264 66 Q C -0.189 175.347 176.000 -0.774 0.000 1.007 66 Q CA -0.624 54.844 55.803 -0.559 0.000 0.727 66 Q CB 1.585 30.182 28.738 -0.236 0.000 1.256 66 Q HN 0.911 nan 8.270 nan 0.000 0.467 67 Y N 4.902 124.717 120.300 -0.808 0.000 2.081 67 Y HA -0.215 4.334 4.550 -0.001 0.000 0.280 67 Y C -0.943 174.861 175.900 -0.160 0.000 1.163 67 Y CA 2.362 60.197 58.100 -0.443 0.000 1.135 67 Y CB -0.607 37.794 38.460 -0.098 0.000 0.970 67 Y HN 0.573 nan 8.280 nan 0.000 0.498 68 P HA -0.306 nan 4.420 nan 0.000 0.213 68 P C 1.462 178.750 177.300 -0.019 0.000 1.176 68 P CA 2.842 66.001 63.100 0.097 0.000 0.919 68 P CB -0.372 31.410 31.700 0.136 0.000 0.791 69 A N -0.240 122.545 122.820 -0.057 0.000 1.858 69 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 69 A C 2.200 179.730 177.584 -0.090 0.000 1.190 69 A CA 1.698 53.702 52.037 -0.055 0.000 0.617 69 A CB -1.239 17.728 19.000 -0.055 0.000 0.827 69 A HN 0.117 nan 8.150 nan 0.000 0.443 70 E N 0.458 120.558 120.200 -0.168 0.000 2.077 70 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 70 E C 2.497 179.025 176.600 -0.121 0.000 0.989 70 E CA 1.580 57.914 56.400 -0.109 0.000 0.800 70 E CB -0.547 29.116 29.700 -0.062 0.000 0.746 70 E HN 0.779 nan 8.360 nan 0.000 0.452 71 S N 0.646 116.174 115.700 -0.287 0.000 2.368 71 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 71 S C 2.311 176.868 174.600 -0.072 0.000 1.029 71 S CA 1.142 59.173 58.200 -0.281 0.000 0.988 71 S CB -0.633 62.215 63.200 -0.587 0.000 0.838 71 S HN 0.043 nan 8.310 nan 0.000 0.462 72 V N 1.791 121.674 119.914 -0.052 0.000 2.343 72 V HA -0.096 4.023 4.120 -0.001 0.000 0.247 72 V C 2.530 178.658 176.094 0.057 0.000 1.051 72 V CA 1.735 64.042 62.300 0.012 0.000 1.036 72 V CB -0.906 30.906 31.823 -0.018 0.000 0.654 72 V HN 0.451 nan 8.190 nan 0.000 0.451 73 L N 0.902 122.138 121.223 0.022 0.000 2.017 73 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 73 L C 2.472 179.373 176.870 0.053 0.000 1.073 73 L CA 2.413 57.272 54.840 0.033 0.000 0.745 73 L CB -1.036 41.040 42.059 0.028 0.000 0.894 73 L HN 0.239 nan 8.230 nan 0.000 0.432 74 A N -1.599 121.261 122.820 0.068 0.000 1.933 74 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 74 A C 2.294 179.907 177.584 0.047 0.000 1.175 74 A CA 1.817 53.914 52.037 0.100 0.000 0.628 74 A CB -1.145 17.913 19.000 0.095 0.000 0.814 74 A HN 0.639 nan 8.150 nan 0.000 0.444 75 Y N 0.849 121.121 120.300 -0.046 0.000 2.163 75 Y HA -0.158 4.392 4.550 -0.001 0.000 0.288 75 Y C 2.125 177.982 175.900 -0.071 0.000 1.136 75 Y CA 2.164 60.224 58.100 -0.065 0.000 1.147 75 Y CB -0.308 38.119 38.460 -0.054 0.000 0.987 75 Y HN 0.274 nan 8.280 nan 0.000 0.509 76 K N -0.022 120.279 120.400 -0.165 0.000 2.209 76 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 76 K C 1.470 177.922 176.600 -0.248 0.000 1.048 76 K CA 1.815 57.961 56.287 -0.235 0.000 0.940 76 K CB -0.114 32.344 32.500 -0.071 0.000 0.729 76 K HN 0.513 nan 8.250 nan 0.000 0.451 77 E N -0.748 119.319 120.200 -0.222 0.000 2.498 77 E HA 0.088 4.438 4.350 -0.001 0.000 0.203 77 E C 0.329 176.615 176.600 -0.523 0.000 1.013 77 E CA 0.134 56.350 56.400 -0.306 0.000 0.927 77 E CB 1.003 30.583 29.700 -0.200 0.000 1.012 77 E HN 0.381 nan 8.360 nan 0.000 0.482 78 G N 2.141 110.694 108.800 -0.412 0.000 2.212 78 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.255 78 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.255 78 G C 0.158 174.863 174.900 -0.325 0.000 1.062 78 G CA -0.035 44.856 45.100 -0.348 0.000 0.815 78 G HN 0.369 nan 8.290 nan 0.000 0.497 79 H N -0.761 118.283 119.070 -0.043 0.000 2.528 79 H HA 0.313 4.868 4.556 -0.001 0.000 0.282 79 H C 1.506 176.830 175.328 -0.008 0.000 1.097 79 H CA -0.241 55.794 56.048 -0.022 0.000 1.121 79 H CB 0.282 30.033 29.762 -0.018 0.000 1.590 79 H HN 0.407 nan 8.280 nan 0.000 0.553 80 L N 0.923 122.195 121.223 0.082 0.000 2.417 80 L HA 0.082 4.421 4.340 -0.001 0.000 0.268 80 L C 1.118 178.020 176.870 0.054 0.000 1.158 80 L CA -0.253 54.628 54.840 0.069 0.000 0.819 80 L CB 0.798 42.895 42.059 0.064 0.000 1.112 80 L HN 0.069 nan 8.230 nan 0.000 0.458 81 S N 3.341 119.072 115.700 0.052 0.000 2.573 81 S HA 0.010 4.480 4.470 -0.001 0.000 0.297 81 S C -1.172 173.449 174.600 0.035 0.000 1.280 81 S CA -1.012 57.211 58.200 0.038 0.000 1.061 81 S CB 0.565 63.784 63.200 0.032 0.000 0.812 81 S HN 0.447 nan 8.310 nan 0.000 0.500 82 P HA -0.127 nan 4.420 nan 0.000 0.221 82 P C 0.810 178.140 177.300 0.048 0.000 1.145 82 P CA 1.048 64.168 63.100 0.033 0.000 0.795 82 P CB -0.092 31.625 31.700 0.028 0.000 0.775 83 D N -0.066 120.367 120.400 0.055 0.000 2.234 83 D HA -0.101 4.539 4.640 -0.001 0.000 0.205 83 D C 2.054 178.441 176.300 0.145 0.000 0.962 83 D CA 0.617 54.677 54.000 0.100 0.000 0.855 83 D CB -1.097 39.748 40.800 0.075 0.000 0.951 83 D HN 0.231 nan 8.370 nan 0.000 0.500 84 I N 0.501 121.129 120.570 0.097 0.000 2.286 84 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 84 I C 2.481 178.606 176.117 0.012 0.000 1.104 84 I CA 0.456 61.803 61.300 0.078 0.000 1.397 84 I CB 0.033 38.065 38.000 0.053 0.000 1.072 84 I HN -0.118 nan 8.210 nan 0.000 0.417 85 V N 1.172 121.091 119.914 0.009 0.000 2.392 85 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 85 V C 2.710 178.810 176.094 0.009 0.000 1.059 85 V CA 1.997 64.287 62.300 -0.018 0.000 1.051 85 V CB -1.034 30.789 31.823 -0.001 0.000 0.658 85 V HN 0.496 nan 8.190 nan 0.000 0.455 86 A N -0.533 122.319 122.820 0.054 0.000 1.933 86 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 86 A C 2.214 179.863 177.584 0.108 0.000 1.175 86 A CA 1.600 53.685 52.037 0.080 0.000 0.628 86 A CB -0.352 18.708 19.000 0.100 0.000 0.814 86 A HN 0.519 nan 8.150 nan 0.000 0.444 87 E N 0.030 120.307 120.200 0.128 0.000 2.107 87 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 87 E C 2.163 178.852 176.600 0.149 0.000 0.982 87 E CA 1.115 57.627 56.400 0.186 0.000 0.809 87 E CB -0.435 29.376 29.700 0.184 0.000 0.756 87 E HN 0.777 nan 8.360 nan 0.000 0.459 88 Q N 0.538 120.337 119.800 -0.002 0.000 2.170 88 Q HA -0.105 4.235 4.340 -0.001 0.000 0.203 88 Q C 2.047 178.116 176.000 0.114 0.000 0.976 88 Q CA 1.024 56.762 55.803 -0.107 0.000 0.858 88 Q CB -0.079 28.246 28.738 -0.689 0.000 0.907 88 Q HN 0.171 nan 8.270 nan 0.000 0.433 89 K N 0.765 121.216 120.400 0.086 0.000 2.097 89 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 89 K C 1.942 178.628 176.600 0.143 0.000 1.050 89 K CA 0.924 57.281 56.287 0.117 0.000 0.938 89 K CB 0.092 32.639 32.500 0.079 0.000 0.718 89 K HN 0.071 nan 8.250 nan 0.000 0.442 90 K N 0.758 121.250 120.400 0.153 0.000 2.097 90 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 90 K C 2.067 178.773 176.600 0.176 0.000 1.050 90 K CA 0.935 57.313 56.287 0.151 0.000 0.938 90 K CB -0.051 32.546 32.500 0.162 0.000 0.718 90 K HN 0.062 nan 8.250 nan 0.000 0.442 91 L N 1.156 122.526 121.223 0.245 0.000 2.046 91 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 91 L C 2.201 179.153 176.870 0.137 0.000 1.077 91 L CA 1.367 56.336 54.840 0.215 0.000 0.747 91 L CB -0.231 42.016 42.059 0.313 0.000 0.896 91 L HN 0.236 nan 8.230 nan 0.000 0.432 92 E N -0.287 120.055 120.200 0.237 0.000 2.150 92 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 92 E C 2.179 178.855 176.600 0.126 0.000 0.985 92 E CA 1.023 57.547 56.400 0.205 0.000 0.814 92 E CB -0.074 29.789 29.700 0.271 0.000 0.752 92 E HN 0.511 nan 8.360 nan 0.000 0.466 93 A N 1.529 124.418 122.820 0.114 0.000 1.970 93 A HA 0.192 4.512 4.320 -0.001 0.000 0.216 93 A C 1.442 179.069 177.584 0.071 0.000 1.170 93 A CA 0.621 52.705 52.037 0.078 0.000 0.645 93 A CB -0.120 18.922 19.000 0.070 0.000 0.816 93 A HN 0.217 nan 8.150 nan 0.000 0.447 94 A N 0.155 123.031 122.820 0.093 0.000 2.462 94 A HA 0.363 4.683 4.320 -0.001 0.000 0.243 94 A C 0.450 178.119 177.584 0.142 0.000 1.076 94 A CA 0.209 52.315 52.037 0.115 0.000 0.773 94 A CB 0.210 19.286 19.000 0.126 0.000 1.010 94 A HN 0.395 nan 8.150 nan 0.000 0.493 95 D N 0.187 120.691 120.400 0.174 0.000 2.394 95 D HA 0.097 4.737 4.640 -0.001 0.000 0.226 95 D C -0.164 176.443 176.300 0.512 0.000 0.990 95 D CA 0.716 54.847 54.000 0.218 0.000 0.902 95 D CB 0.280 40.995 40.800 -0.142 0.000 1.038 95 D HN 0.369 nan 8.370 nan 0.000 0.499 96 L N 1.490 122.997 121.223 0.474 0.000 2.356 96 L HA 0.376 4.716 4.340 -0.001 0.000 0.277 96 L C -1.281 175.699 176.870 0.182 0.000 0.996 96 L CA -0.647 54.457 54.840 0.439 0.000 0.822 96 L CB 2.105 44.406 42.059 0.403 0.000 1.256 96 L HN -0.348 nan 8.230 nan 0.000 0.413 97 V N 6.706 126.683 119.914 0.105 0.000 2.409 97 V HA 0.493 4.613 4.120 -0.001 0.000 0.291 97 V C 0.014 175.938 176.094 -0.284 0.000 1.020 97 V CA -0.402 61.814 62.300 -0.141 0.000 0.848 97 V CB 1.514 33.244 31.823 -0.156 0.000 0.990 97 V HN 0.614 nan 8.190 nan 0.000 0.430 98 I N 5.034 125.392 120.570 -0.354 0.000 2.354 98 I HA 0.458 4.628 4.170 -0.001 0.000 0.292 98 I C -0.983 174.879 176.117 -0.424 0.000 0.989 98 I CA -0.247 60.917 61.300 -0.227 0.000 1.188 98 I CB 1.467 39.426 38.000 -0.068 0.000 1.342 98 I HN 0.426 nan 8.210 nan 0.000 0.457 99 F N 4.648 124.619 119.950 0.035 0.000 2.332 99 F HA 0.360 4.886 4.527 -0.001 0.000 0.368 99 F C 0.258 176.128 175.800 0.116 0.000 1.110 99 F CA -0.659 57.390 58.000 0.082 0.000 1.087 99 F CB 1.228 40.355 39.000 0.213 0.000 1.235 99 F HN 0.366 nan 8.300 nan 0.000 0.470 100 Q N 5.664 125.569 119.800 0.175 0.000 2.347 100 Q HA 0.615 4.955 4.340 -0.001 0.000 0.262 100 Q C -1.438 174.664 176.000 0.171 0.000 0.980 100 Q CA -0.443 55.376 55.803 0.027 0.000 0.867 100 Q CB 0.658 29.372 28.738 -0.040 0.000 1.242 100 Q HN 0.493 nan 8.270 nan 0.000 0.453 101 F N 1.871 121.815 119.950 -0.010 0.000 2.693 101 F HA 0.800 5.327 4.527 -0.001 0.000 0.309 101 F C -2.987 172.816 175.800 0.004 0.000 1.129 101 F CA -2.391 55.624 58.000 0.025 0.000 0.948 101 F CB 1.176 40.190 39.000 0.023 0.000 1.315 101 F HN 0.283 nan 8.300 nan 0.000 0.447 102 P HA 0.267 nan 4.420 nan 0.000 0.290 102 P C -0.913 176.483 177.300 0.160 0.000 1.276 102 P CA -0.220 62.924 63.100 0.074 0.000 0.808 102 P CB 2.192 33.969 31.700 0.129 0.000 0.966 103 L N 3.644 124.869 121.223 0.003 0.000 2.455 103 L HA 0.095 4.435 4.340 -0.001 0.000 0.272 103 L C 0.055 176.898 176.870 -0.045 0.000 1.174 103 L CA 1.046 55.906 54.840 0.034 0.000 0.869 103 L CB -0.288 41.680 42.059 -0.152 0.000 1.130 103 L HN 0.333 nan 8.230 nan 0.000 0.474 104 Q N 4.849 124.655 119.800 0.010 0.000 2.292 104 Q HA 0.201 4.541 4.340 -0.001 0.000 0.270 104 Q C -1.262 174.779 176.000 0.067 0.000 1.024 104 Q CA -0.639 55.134 55.803 -0.051 0.000 0.768 104 Q CB 1.096 29.867 28.738 0.055 0.000 1.250 104 Q HN 0.746 nan 8.270 nan 0.000 0.447 105 W N 3.184 124.465 121.300 -0.033 0.000 6.562 105 W HA -0.275 4.385 4.660 -0.001 0.000 0.418 105 W C -0.603 176.076 176.519 0.266 0.000 1.645 105 W CA 0.079 57.497 57.345 0.121 0.000 1.086 105 W CB -1.777 27.767 29.460 0.141 0.000 2.865 105 W HN 0.845 nan 8.180 nan 0.000 1.517 106 F N -1.252 118.790 119.950 0.154 0.000 3.097 106 F HA -0.204 4.323 4.527 -0.001 0.000 0.278 106 F C 1.229 177.110 175.800 0.135 0.000 0.917 106 F CA 1.348 59.432 58.000 0.140 0.000 0.962 106 F CB -1.565 37.534 39.000 0.165 0.000 0.964 106 F HN 0.367 nan 8.300 nan 0.000 0.668 107 G N -1.455 107.475 108.800 0.216 0.000 2.619 107 G HA2 0.600 4.560 3.960 -0.001 0.000 0.305 107 G HA3 0.600 4.560 3.960 -0.001 0.000 0.305 107 G C -0.738 174.207 174.900 0.075 0.000 1.330 107 G CA -0.246 44.943 45.100 0.149 0.000 0.789 107 G HN 0.684 nan 8.290 nan 0.000 0.487 108 V N -1.350 118.495 119.914 -0.114 0.000 2.881 108 V HA 0.601 4.720 4.120 -0.001 0.000 0.303 108 V C -2.267 173.737 176.094 -0.150 0.000 1.070 108 V CA -1.582 60.465 62.300 -0.422 0.000 1.074 108 V CB 0.743 32.223 31.823 -0.572 0.000 1.012 108 V HN 0.486 nan 8.190 nan 0.000 0.482 109 P HA 0.235 nan 4.420 nan 0.000 0.269 109 P C 0.763 178.055 177.300 -0.014 0.000 1.215 109 P CA 0.537 63.639 63.100 0.003 0.000 0.780 109 P CB 0.760 32.489 31.700 0.048 0.000 0.898 110 A N 3.069 125.909 122.820 0.033 0.000 1.948 110 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 110 A C 2.024 179.613 177.584 0.008 0.000 1.177 110 A CA 1.728 53.781 52.037 0.026 0.000 0.636 110 A CB -1.594 17.431 19.000 0.041 0.000 0.815 110 A HN 0.673 nan 8.150 nan 0.000 0.449 111 I N -1.037 119.515 120.570 -0.030 0.000 2.361 111 I HA -0.177 3.992 4.170 -0.001 0.000 0.251 111 I C 2.237 178.336 176.117 -0.030 0.000 1.133 111 I CA 1.083 62.351 61.300 -0.054 0.000 1.413 111 I CB 0.009 37.834 38.000 -0.290 0.000 1.073 111 I HN 0.439 nan 8.210 nan 0.000 0.424 112 L N 0.296 121.452 121.223 -0.112 0.000 2.162 112 L HA -0.171 4.168 4.340 -0.001 0.000 0.205 112 L C 2.437 179.235 176.870 -0.119 0.000 1.086 112 L CA 1.181 55.887 54.840 -0.224 0.000 0.778 112 L CB -0.297 41.563 42.059 -0.331 0.000 0.928 112 L HN 0.161 nan 8.230 nan 0.000 0.446 113 K N 0.372 120.774 120.400 0.004 0.000 2.057 113 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 113 K C 1.833 178.513 176.600 0.134 0.000 1.049 113 K CA 1.672 58.033 56.287 0.124 0.000 0.931 113 K CB -0.752 31.780 32.500 0.053 0.000 0.714 113 K HN 0.319 nan 8.250 nan 0.000 0.440 114 G N -0.574 108.296 108.800 0.117 0.000 2.432 114 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.219 114 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.219 114 G C 1.402 176.473 174.900 0.285 0.000 1.135 114 G CA 0.724 45.922 45.100 0.163 0.000 0.767 114 G HN 0.537 nan 8.290 nan 0.000 0.550 115 W N 0.779 122.099 121.300 0.034 0.000 2.379 115 W HA 0.044 4.704 4.660 -0.001 0.000 0.307 115 W C 2.088 178.511 176.519 -0.161 0.000 1.200 115 W CA 1.114 58.367 57.345 -0.154 0.000 1.297 115 W CB -0.263 28.807 29.460 -0.649 0.000 1.140 115 W HN 0.130 nan 8.180 nan 0.000 0.507 116 F N 1.181 121.127 119.950 -0.007 0.000 2.102 116 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 116 F C 2.351 178.042 175.800 -0.182 0.000 1.105 116 F CA 2.141 59.913 58.000 -0.379 0.000 1.239 116 F CB -1.228 37.531 39.000 -0.402 0.000 0.991 116 F HN -0.034 nan 8.300 nan 0.000 0.474 117 E N -0.247 120.029 120.200 0.128 0.000 2.077 117 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 117 E C 2.295 178.968 176.600 0.122 0.000 0.989 117 E CA 1.085 57.539 56.400 0.090 0.000 0.800 117 E CB -0.206 29.502 29.700 0.015 0.000 0.746 117 E HN 0.399 nan 8.360 nan 0.000 0.452 118 R N 0.204 120.774 120.500 0.116 0.000 2.173 118 R HA 0.029 4.368 4.340 -0.001 0.000 0.208 118 R C 2.249 178.632 176.300 0.138 0.000 1.035 118 R CA 0.559 56.760 56.100 0.167 0.000 1.004 118 R CB 0.237 30.633 30.300 0.159 0.000 0.917 118 R HN 0.071 nan 8.270 nan 0.000 0.462 119 V N 0.032 119.947 119.914 0.002 0.000 2.685 119 V HA -0.009 4.111 4.120 -0.001 0.000 0.244 119 V C 0.645 176.954 176.094 0.358 0.000 1.054 119 V CA 0.787 63.061 62.300 -0.043 0.000 1.076 119 V CB -0.161 31.295 31.823 -0.612 0.000 0.725 119 V HN 0.034 nan 8.190 nan 0.000 0.467 120 F N 2.036 122.075 119.950 0.148 0.000 2.659 120 F HA 0.336 4.862 4.527 -0.001 0.000 0.360 120 F C 0.452 176.453 175.800 0.335 0.000 1.218 120 F CA -1.342 56.867 58.000 0.347 0.000 1.317 120 F CB -0.930 38.286 39.000 0.361 0.000 1.697 120 F HN -0.042 nan 8.300 nan 0.000 0.637 121 I N 0.489 121.290 120.570 0.386 0.000 2.720 121 I HA 0.185 4.355 4.170 -0.001 0.000 0.287 121 I C 1.338 177.399 176.117 -0.094 0.000 1.090 121 I CA -0.488 60.919 61.300 0.177 0.000 1.384 121 I CB 0.414 38.427 38.000 0.021 0.000 1.420 121 I HN 0.343 nan 8.210 nan 0.000 0.575 122 G N 2.517 111.144 108.800 -0.289 0.000 2.630 122 G HA2 0.163 4.122 3.960 -0.001 0.000 0.236 122 G HA3 0.163 4.122 3.960 -0.001 0.000 0.236 122 G C 0.661 175.172 174.900 -0.649 0.000 1.248 122 G CA 0.464 44.976 45.100 -0.980 0.000 0.844 122 G HN 0.860 nan 8.290 nan 0.000 0.588 123 E N -0.397 119.364 120.200 -0.731 0.000 4.795 123 E HA -0.327 4.023 4.350 -0.001 0.000 0.162 123 E C 1.249 177.598 176.600 -0.420 0.000 1.142 123 E CA 2.148 58.308 56.400 -0.400 0.000 2.419 123 E CB -1.697 27.952 29.700 -0.085 0.000 1.740 123 E HN 0.562 nan 8.360 nan 0.000 0.493 124 F N 0.493 119.954 119.950 -0.815 0.000 2.094 124 F HA 0.309 4.835 4.527 -0.001 0.000 0.291 124 F C 2.012 177.418 175.800 -0.657 0.000 1.109 124 F CA 2.466 59.954 58.000 -0.853 0.000 1.221 124 F CB -0.590 37.678 39.000 -1.220 0.000 1.014 124 F HN 0.162 nan 8.300 nan 0.000 0.473 125 A N -1.744 120.540 122.820 -0.892 0.000 2.220 125 A HA 0.279 4.598 4.320 -0.001 0.000 0.211 125 A C -0.619 176.523 177.584 -0.738 0.000 1.176 125 A CA 0.666 52.019 52.037 -1.140 0.000 0.834 125 A CB -0.721 17.945 19.000 -0.557 0.000 0.868 125 A HN 0.667 nan 8.150 nan 0.000 0.488 126 Y N -3.166 116.759 120.300 -0.625 0.000 2.741 126 Y HA 0.570 5.119 4.550 -0.001 0.000 0.339 126 Y C -0.936 174.662 175.900 -0.503 0.000 1.226 126 Y CA -0.791 56.974 58.100 -0.558 0.000 1.072 126 Y CB 0.420 38.672 38.460 -0.345 0.000 1.331 126 Y HN 0.166 nan 8.280 nan 0.000 0.453 127 T N -1.529 112.768 114.554 -0.428 0.000 3.041 127 T HA 0.318 4.668 4.350 -0.001 0.000 0.321 127 T C -0.699 173.799 174.700 -0.337 0.000 1.184 127 T CA -0.714 61.095 62.100 -0.485 0.000 1.050 127 T CB 0.731 69.401 68.868 -0.331 0.000 1.159 127 T HN 0.690 nan 8.240 nan 0.000 0.469 128 Y N 1.741 122.079 120.300 0.063 0.000 2.274 128 Y HA 0.109 4.659 4.550 -0.001 0.000 0.290 128 Y C 2.827 178.732 175.900 0.009 0.000 1.145 128 Y CA 1.196 59.327 58.100 0.051 0.000 1.203 128 Y CB -1.018 37.540 38.460 0.163 0.000 0.984 128 Y HN 0.899 nan 8.280 nan 0.000 0.533 129 A N -0.171 122.721 122.820 0.120 0.000 2.067 129 A HA 0.323 4.643 4.320 -0.001 0.000 0.219 129 A C 1.586 179.167 177.584 -0.005 0.000 1.158 129 A CA 1.117 53.203 52.037 0.081 0.000 0.661 129 A CB -0.585 18.452 19.000 0.063 0.000 0.801 129 A HN 0.285 nan 8.150 nan 0.000 0.452 130 A N -0.499 122.262 122.820 -0.098 0.000 3.355 130 A HA 0.625 4.944 4.320 -0.001 0.000 0.290 130 A C 0.112 177.523 177.584 -0.288 0.000 0.973 130 A CA -0.531 51.413 52.037 -0.155 0.000 0.933 130 A CB -0.223 18.677 19.000 -0.167 0.000 1.138 130 A HN 0.334 nan 8.150 nan 0.000 0.490 131 M N 0.041 119.459 119.600 -0.303 0.000 2.103 131 M HA 0.370 4.850 4.480 -0.001 0.000 0.291 131 M C 0.837 176.846 176.300 -0.485 0.000 1.216 131 M CA 0.192 55.123 55.300 -0.615 0.000 1.132 131 M CB -0.023 32.265 32.600 -0.520 0.000 1.396 131 M HN 0.608 nan 8.290 nan 0.000 0.479 132 Y N 0.077 119.950 120.300 -0.712 0.000 2.784 132 Y HA -0.466 4.083 4.550 -0.001 0.000 0.460 132 Y C 1.690 177.217 175.900 -0.622 0.000 1.134 132 Y CA 2.100 59.780 58.100 -0.699 0.000 2.627 132 Y CB -1.727 36.431 38.460 -0.505 0.000 1.163 132 Y HN 0.880 nan 8.280 nan 0.000 0.633 133 D N 0.128 120.369 120.400 -0.265 0.000 2.315 133 D HA -0.146 4.494 4.640 -0.001 0.000 0.211 133 D C 1.067 177.305 176.300 -0.104 0.000 0.977 133 D CA 2.204 56.140 54.000 -0.105 0.000 0.894 133 D CB -0.456 40.398 40.800 0.090 0.000 0.910 133 D HN 0.631 nan 8.370 nan 0.000 0.490 134 K N 0.063 120.376 120.400 -0.144 0.000 2.404 134 K HA 0.223 4.542 4.320 -0.001 0.000 0.194 134 K C 1.314 177.778 176.600 -0.227 0.000 1.023 134 K CA 0.142 56.344 56.287 -0.141 0.000 1.094 134 K CB 0.612 33.048 32.500 -0.107 0.000 0.841 134 K HN 0.181 nan 8.250 nan 0.000 0.523 135 G N 2.079 110.683 108.800 -0.326 0.000 2.716 135 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.251 135 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.251 135 G C -1.858 172.784 174.900 -0.430 0.000 1.224 135 G CA -0.959 43.880 45.100 -0.436 0.000 0.891 135 G HN -0.107 nan 8.290 nan 0.000 0.561 136 P HA -0.056 nan 4.420 nan 0.000 0.218 136 P C 0.769 177.741 177.300 -0.546 0.000 1.148 136 P CA 1.029 63.720 63.100 -0.681 0.000 0.822 136 P CB 0.066 31.109 31.700 -1.095 0.000 0.784 137 F N -0.728 118.912 119.950 -0.516 0.000 2.668 137 F HA 0.241 4.767 4.527 -0.001 0.000 0.297 137 F C 1.729 177.275 175.800 -0.422 0.000 1.124 137 F CA -0.728 56.893 58.000 -0.632 0.000 1.353 137 F CB -1.039 37.164 39.000 -1.328 0.000 0.992 137 F HN -0.075 nan 8.300 nan 0.000 0.524 138 R N -1.311 119.120 120.500 -0.115 0.000 2.241 138 R HA -0.032 4.307 4.340 -0.001 0.000 0.224 138 R C 1.069 177.400 176.300 0.051 0.000 1.101 138 R CA 1.359 57.444 56.100 -0.026 0.000 0.995 138 R CB -0.702 29.567 30.300 -0.051 0.000 0.870 138 R HN 0.041 nan 8.270 nan 0.000 0.463 139 S N -0.231 115.507 115.700 0.064 0.000 2.575 139 S HA 0.149 4.618 4.470 -0.001 0.000 0.215 139 S C -0.124 174.627 174.600 0.252 0.000 0.966 139 S CA -0.057 58.228 58.200 0.141 0.000 0.911 139 S CB 0.210 63.480 63.200 0.116 0.000 0.780 139 S HN 0.300 nan 8.310 nan 0.000 0.514 140 K N 1.093 121.624 120.400 0.218 0.000 2.258 140 K HA 0.549 4.869 4.320 -0.001 0.000 0.236 140 K C -0.712 176.168 176.600 0.468 0.000 1.008 140 K CA -0.755 55.757 56.287 0.375 0.000 0.869 140 K CB 1.350 33.988 32.500 0.231 0.000 1.171 140 K HN -0.066 nan 8.250 nan 0.000 0.447 141 K N 0.416 121.157 120.400 0.568 0.000 2.422 141 K HA 0.625 4.945 4.320 -0.001 0.000 0.251 141 K C -1.426 175.385 176.600 0.352 0.000 0.933 141 K CA -0.841 55.686 56.287 0.401 0.000 0.798 141 K CB 2.256 34.801 32.500 0.075 0.000 1.238 141 K HN 0.651 nan 8.250 nan 0.000 0.428 142 A N 1.736 124.650 122.820 0.157 0.000 2.401 142 A HA 0.808 5.128 4.320 -0.001 0.000 0.310 142 A C -1.150 176.497 177.584 0.105 0.000 1.075 142 A CA -0.704 51.308 52.037 -0.042 0.000 0.746 142 A CB 1.403 20.107 19.000 -0.494 0.000 1.277 142 A HN 0.356 nan 8.150 nan 0.000 0.425 143 V N 1.859 121.868 119.914 0.157 0.000 2.760 143 V HA 0.439 4.559 4.120 -0.001 0.000 0.309 143 V C -0.708 175.529 176.094 0.238 0.000 1.077 143 V CA -0.399 62.011 62.300 0.182 0.000 0.910 143 V CB 1.767 33.706 31.823 0.194 0.000 1.008 143 V HN 0.786 nan 8.190 nan 0.000 0.424 144 L N 2.717 124.042 121.223 0.170 0.000 2.282 144 L HA 0.627 4.967 4.340 -0.001 0.000 0.288 144 L C 0.189 176.992 176.870 -0.112 0.000 1.033 144 L CA -0.174 54.751 54.840 0.142 0.000 0.807 144 L CB 1.794 43.940 42.059 0.146 0.000 1.209 144 L HN 0.688 nan 8.230 nan 0.000 0.423 145 S N 4.897 120.445 115.700 -0.253 0.000 2.532 145 S HA 0.645 5.115 4.470 -0.001 0.000 0.318 145 S C -0.540 173.675 174.600 -0.642 0.000 1.083 145 S CA -0.498 57.392 58.200 -0.516 0.000 1.131 145 S CB 0.055 62.864 63.200 -0.651 0.000 0.973 145 S HN 0.433 nan 8.310 nan 0.000 0.468 146 I N 3.853 124.025 120.570 -0.663 0.000 2.562 146 I HA 0.497 4.667 4.170 -0.001 0.000 0.301 146 I C 0.248 176.054 176.117 -0.518 0.000 1.003 146 I CA -0.769 60.080 61.300 -0.752 0.000 1.127 146 I CB 2.452 40.009 38.000 -0.739 0.000 1.304 146 I HN 0.572 nan 8.210 nan 0.000 0.446 147 T N 0.320 114.636 114.554 -0.397 0.000 2.863 147 T HA 0.742 5.091 4.350 -0.001 0.000 0.285 147 T C -0.341 174.216 174.700 -0.237 0.000 1.009 147 T CA -0.684 61.262 62.100 -0.257 0.000 0.989 147 T CB 1.817 70.628 68.868 -0.094 0.000 1.004 147 T HN 0.755 nan 8.240 nan 0.000 0.455 148 T N -1.113 113.316 114.554 -0.208 0.000 2.916 148 T HA 0.700 5.050 4.350 -0.001 0.000 0.292 148 T C 1.251 175.913 174.700 -0.062 0.000 1.064 148 T CA -0.314 61.702 62.100 -0.141 0.000 1.011 148 T CB 1.493 70.296 68.868 -0.109 0.000 1.152 148 T HN 0.756 nan 8.240 nan 0.000 0.510 149 G N -0.020 108.743 108.800 -0.061 0.000 2.426 149 G HA2 0.410 4.370 3.960 -0.001 0.000 0.214 149 G HA3 0.410 4.370 3.960 -0.001 0.000 0.214 149 G C 0.784 175.681 174.900 -0.005 0.000 1.156 149 G CA 0.085 45.140 45.100 -0.075 0.000 0.802 149 G HN 1.098 nan 8.290 nan 0.000 0.534 150 G N 0.522 109.395 108.800 0.121 0.000 2.503 150 G HA2 0.412 4.372 3.960 -0.001 0.000 0.257 150 G HA3 0.412 4.372 3.960 -0.001 0.000 0.257 150 G C 0.520 175.596 174.900 0.293 0.000 1.214 150 G CA 0.519 45.749 45.100 0.218 0.000 0.839 150 G HN 0.605 nan 8.290 nan 0.000 0.559 151 S N 0.411 116.201 115.700 0.150 0.000 2.600 151 S HA 0.358 4.827 4.470 -0.001 0.000 0.265 151 S C 1.765 176.309 174.600 -0.094 0.000 1.325 151 S CA 0.101 58.343 58.200 0.069 0.000 1.002 151 S CB 1.281 64.488 63.200 0.012 0.000 0.921 151 S HN 0.977 nan 8.310 nan 0.000 0.554 152 G N 0.983 109.542 108.800 -0.402 0.000 2.418 152 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 152 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 152 G C 1.690 176.353 174.900 -0.396 0.000 1.158 152 G CA 1.001 45.526 45.100 -0.959 0.000 0.771 152 G HN 1.081 nan 8.290 nan 0.000 0.545 153 S N 0.545 116.123 115.700 -0.204 0.000 2.400 153 S HA -0.118 4.352 4.470 -0.001 0.000 0.232 153 S C 2.355 176.883 174.600 -0.120 0.000 1.025 153 S CA 1.588 59.715 58.200 -0.122 0.000 0.993 153 S CB -0.411 62.735 63.200 -0.090 0.000 0.808 153 S HN 0.367 nan 8.310 nan 0.000 0.478 154 M N -0.425 119.081 119.600 -0.157 0.000 2.358 154 M HA 0.001 4.481 4.480 -0.001 0.000 0.264 154 M C 0.885 177.011 176.300 -0.289 0.000 1.064 154 M CA 1.351 56.483 55.300 -0.279 0.000 1.093 154 M CB -0.407 31.977 32.600 -0.359 0.000 1.401 154 M HN 0.370 nan 8.290 nan 0.000 0.440 155 Y N -0.463 119.846 120.300 0.015 0.000 2.507 155 Y HA 0.192 4.742 4.550 -0.001 0.000 0.254 155 Y C 1.512 177.434 175.900 0.036 0.000 1.171 155 Y CA -0.735 57.421 58.100 0.094 0.000 1.238 155 Y CB -0.123 38.427 38.460 0.150 0.000 1.148 155 Y HN 0.097 nan 8.280 nan 0.000 0.525 156 S N -0.754 114.991 115.700 0.074 0.000 2.641 156 S HA 0.137 4.606 4.470 -0.001 0.000 0.261 156 S C 1.315 175.947 174.600 0.054 0.000 1.257 156 S CA -0.588 57.641 58.200 0.048 0.000 0.983 156 S CB 0.553 63.751 63.200 -0.004 0.000 0.990 156 S HN 0.338 nan 8.310 nan 0.000 0.572 157 L N 0.585 121.834 121.223 0.044 0.000 2.127 157 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 157 L C 2.221 179.101 176.870 0.017 0.000 1.089 157 L CA 1.346 56.208 54.840 0.037 0.000 0.757 157 L CB -0.673 41.405 42.059 0.032 0.000 0.899 157 L HN 0.770 nan 8.230 nan 0.000 0.434 158 Q N 0.057 119.858 119.800 0.001 0.000 2.198 158 Q HA 0.228 4.568 4.340 -0.001 0.000 0.209 158 Q C 0.587 176.565 176.000 -0.037 0.000 0.848 158 Q CA 0.111 55.904 55.803 -0.016 0.000 0.974 158 Q CB 0.271 28.998 28.738 -0.018 0.000 1.115 158 Q HN 0.238 nan 8.270 nan 0.000 0.494 159 G N 1.852 110.626 108.800 -0.042 0.000 2.476 159 G HA2 0.363 4.323 3.960 -0.001 0.000 0.269 159 G HA3 0.363 4.323 3.960 -0.001 0.000 0.269 159 G C 1.106 175.934 174.900 -0.120 0.000 1.195 159 G CA -0.617 44.425 45.100 -0.096 0.000 0.843 159 G HN 0.316 nan 8.290 nan 0.000 0.545 160 I N -1.178 119.271 120.570 -0.202 0.000 2.248 160 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 160 I C 1.865 177.888 176.117 -0.156 0.000 1.107 160 I CA 1.161 62.339 61.300 -0.203 0.000 1.373 160 I CB -0.472 37.356 38.000 -0.286 0.000 1.055 160 I HN 0.384 nan 8.210 nan 0.000 0.418 161 H N 1.974 120.971 119.070 -0.122 0.000 2.495 161 H HA 0.269 4.825 4.556 -0.001 0.000 0.287 161 H C 1.488 176.815 175.328 -0.002 0.000 1.033 161 H CA 0.548 56.550 56.048 -0.078 0.000 1.307 161 H CB -0.497 29.103 29.762 -0.271 0.000 1.401 161 H HN 0.618 nan 8.280 nan 0.000 0.555 162 G N 0.640 109.503 108.800 0.105 0.000 2.661 162 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.685 162 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.685 162 G C -0.986 174.031 174.900 0.194 0.000 1.298 162 G CA -0.318 44.849 45.100 0.110 0.000 0.855 162 G HN 0.332 nan 8.290 nan 0.000 0.560 163 D N -0.133 120.361 120.400 0.157 0.000 2.434 163 D HA 0.294 4.934 4.640 -0.001 0.000 0.252 163 D C 1.664 178.119 176.300 0.258 0.000 1.185 163 D CA 0.204 54.314 54.000 0.182 0.000 0.886 163 D CB 0.958 41.827 40.800 0.116 0.000 1.148 163 D HN 0.582 nan 8.370 nan 0.000 0.483 164 M N 4.281 124.066 119.600 0.308 0.000 2.279 164 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 164 M C 1.178 177.605 176.300 0.211 0.000 1.062 164 M CA 1.449 56.922 55.300 0.288 0.000 1.099 164 M CB -0.358 32.392 32.600 0.250 0.000 1.394 164 M HN 0.407 nan 8.290 nan 0.000 0.426 165 N N -0.324 118.488 118.700 0.188 0.000 2.149 165 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 165 N C 1.674 177.317 175.510 0.222 0.000 1.019 165 N CA 1.832 54.991 53.050 0.182 0.000 0.857 165 N CB -0.258 38.315 38.487 0.142 0.000 0.997 165 N HN 0.334 nan 8.380 nan 0.000 0.426 166 V N 1.891 121.921 119.914 0.193 0.000 2.358 166 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 166 V C 2.288 178.534 176.094 0.254 0.000 1.047 166 V CA 1.112 63.529 62.300 0.195 0.000 1.035 166 V CB -0.307 31.590 31.823 0.124 0.000 0.658 166 V HN 0.212 nan 8.190 nan 0.000 0.452 167 I N -0.424 120.294 120.570 0.246 0.000 2.226 167 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 167 I C 2.270 178.523 176.117 0.225 0.000 1.100 167 I CA 1.579 63.032 61.300 0.254 0.000 1.374 167 I CB -0.309 37.877 38.000 0.310 0.000 1.057 167 I HN 0.256 nan 8.210 nan 0.000 0.413 168 L N -0.505 120.849 121.223 0.218 0.000 2.156 168 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 168 L C 2.468 179.466 176.870 0.215 0.000 1.095 168 L CA 1.011 55.964 54.840 0.188 0.000 0.770 168 L CB -0.638 41.522 42.059 0.169 0.000 0.914 168 L HN 0.532 nan 8.230 nan 0.000 0.439 169 W N 3.408 124.779 121.300 0.118 0.000 2.289 169 W HA -0.225 4.435 4.660 -0.001 0.000 0.331 169 W C -0.642 175.939 176.519 0.103 0.000 1.283 169 W CA 2.246 59.672 57.345 0.134 0.000 1.252 169 W CB -1.624 27.907 29.460 0.118 0.000 1.153 169 W HN 0.118 nan 8.180 nan 0.000 0.467 170 P HA -0.208 nan 4.420 nan 0.000 0.218 170 P C 1.670 178.844 177.300 -0.210 0.000 1.146 170 P CA 2.069 65.103 63.100 -0.109 0.000 0.813 170 P CB -0.346 31.382 31.700 0.046 0.000 0.778 171 I N -0.587 119.890 120.570 -0.155 0.000 2.385 171 I HA -0.128 4.041 4.170 -0.001 0.000 0.244 171 I C 2.834 178.808 176.117 -0.239 0.000 1.089 171 I CA 0.950 62.113 61.300 -0.229 0.000 1.410 171 I CB -0.772 37.142 38.000 -0.144 0.000 1.117 171 I HN -0.132 nan 8.210 nan 0.000 0.429 172 Q N 0.003 119.727 119.800 -0.127 0.000 2.119 172 Q HA -0.162 4.178 4.340 -0.001 0.000 0.201 172 Q C 2.349 178.232 176.000 -0.195 0.000 0.972 172 Q CA 1.823 57.599 55.803 -0.045 0.000 0.847 172 Q CB -0.125 28.706 28.738 0.157 0.000 0.903 172 Q HN 0.383 nan 8.270 nan 0.000 0.433 173 S N -0.236 115.195 115.700 -0.449 0.000 2.371 173 S HA -0.006 4.463 4.470 -0.001 0.000 0.219 173 S C 1.961 176.358 174.600 -0.340 0.000 1.040 173 S CA 0.919 58.701 58.200 -0.696 0.000 0.958 173 S CB -0.380 61.864 63.200 -1.594 0.000 0.860 173 S HN 0.471 nan 8.310 nan 0.000 0.487 174 G N 1.416 109.978 108.800 -0.397 0.000 2.418 174 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.217 174 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.217 174 G C 1.336 176.051 174.900 -0.308 0.000 1.158 174 G CA 1.015 45.944 45.100 -0.285 0.000 0.771 174 G HN 0.553 nan 8.290 nan 0.000 0.545 175 I N -0.358 120.027 120.570 -0.309 0.000 2.522 175 I HA 0.116 4.285 4.170 -0.001 0.000 0.240 175 I C 2.629 178.746 176.117 0.001 0.000 1.078 175 I CA 0.153 61.272 61.300 -0.301 0.000 1.422 175 I CB -0.372 37.195 38.000 -0.721 0.000 1.188 175 I HN 0.045 nan 8.210 nan 0.000 0.442 176 L N 0.291 121.497 121.223 -0.028 0.000 1.973 176 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 176 L C 2.827 179.883 176.870 0.310 0.000 1.073 176 L CA 1.813 56.790 54.840 0.229 0.000 0.746 176 L CB -0.979 41.113 42.059 0.055 0.000 0.891 176 L HN 0.331 nan 8.230 nan 0.000 0.433 177 H N -0.341 118.676 119.070 -0.089 0.000 2.423 177 H HA -0.204 4.352 4.556 -0.001 0.000 0.297 177 H C 1.891 177.132 175.328 -0.145 0.000 1.075 177 H CA 1.167 57.094 56.048 -0.203 0.000 1.342 177 H CB -0.168 29.085 29.762 -0.847 0.000 1.395 177 H HN 0.244 nan 8.280 nan 0.000 0.530 178 F N 0.031 119.709 119.950 -0.453 0.000 2.202 178 F HA -0.197 4.330 4.527 -0.001 0.000 0.301 178 F C 1.730 177.143 175.800 -0.645 0.000 1.082 178 F CA 1.340 58.753 58.000 -0.978 0.000 1.313 178 F CB -0.371 38.140 39.000 -0.815 0.000 1.024 178 F HN 0.198 nan 8.300 nan 0.000 0.495 179 C N 0.937 120.108 119.300 -0.214 0.000 2.578 179 C HA 0.469 4.929 4.460 -0.001 0.000 0.285 179 C C 1.917 176.663 174.990 -0.408 0.000 1.297 179 C CA 0.534 59.367 59.018 -0.309 0.000 1.690 179 C CB -1.122 26.571 27.740 -0.078 0.000 1.773 179 C HN 0.901 nan 8.230 nan 0.000 0.594 180 G N 0.232 108.820 108.800 -0.354 0.000 2.234 180 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.235 180 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.235 180 G C 0.072 174.958 174.900 -0.023 0.000 0.997 180 G CA -0.424 44.514 45.100 -0.270 0.000 0.623 180 G HN 0.369 nan 8.290 nan 0.000 0.514 181 F N 2.177 122.201 119.950 0.123 0.000 2.629 181 F HA 0.327 4.854 4.527 -0.001 0.000 0.377 181 F C 1.362 177.311 175.800 0.248 0.000 1.101 181 F CA 0.734 58.864 58.000 0.217 0.000 1.301 181 F CB 0.498 39.654 39.000 0.260 0.000 1.062 181 F HN 0.186 nan 8.300 nan 0.000 0.583 182 Q N 2.218 122.300 119.800 0.469 0.000 2.294 182 Q HA 0.399 4.739 4.340 -0.001 0.000 0.257 182 Q C -1.019 175.177 176.000 0.327 0.000 0.955 182 Q CA -0.572 55.431 55.803 0.333 0.000 0.936 182 Q CB 1.464 30.308 28.738 0.177 0.000 1.188 182 Q HN 0.360 nan 8.270 nan 0.000 0.420 183 V N 5.292 125.412 119.914 0.344 0.000 2.370 183 V HA 0.303 4.423 4.120 -0.001 0.000 0.279 183 V C 0.132 176.346 176.094 0.200 0.000 1.029 183 V CA -0.549 61.924 62.300 0.288 0.000 0.870 183 V CB 0.685 32.740 31.823 0.386 0.000 0.984 183 V HN 0.652 nan 8.190 nan 0.000 0.451 184 L N 3.140 124.449 121.223 0.143 0.000 2.439 184 L HA 0.450 4.790 4.340 -0.001 0.000 0.259 184 L C 0.767 177.694 176.870 0.095 0.000 1.129 184 L CA -0.738 54.162 54.840 0.100 0.000 0.803 184 L CB 0.549 42.663 42.059 0.091 0.000 1.161 184 L HN 0.593 nan 8.230 nan 0.000 0.462 185 E N 2.339 122.582 120.200 0.071 0.000 2.502 185 E HA 0.003 4.352 4.350 -0.001 0.000 0.261 185 E C -2.201 174.432 176.600 0.055 0.000 0.974 185 E CA -1.234 55.200 56.400 0.056 0.000 0.936 185 E CB -0.144 29.584 29.700 0.047 0.000 0.926 185 E HN 0.299 nan 8.360 nan 0.000 0.459 186 P HA -0.001 nan 4.420 nan 0.000 0.279 186 P C -0.903 176.339 177.300 -0.097 0.000 1.239 186 P CA -0.329 62.754 63.100 -0.029 0.000 0.789 186 P CB 0.855 32.531 31.700 -0.039 0.000 0.933 187 Q N 2.640 122.318 119.800 -0.203 0.000 2.337 187 Q HA 0.312 4.651 4.340 -0.001 0.000 0.255 187 Q C -1.004 174.765 176.000 -0.384 0.000 0.997 187 Q CA 0.156 55.763 55.803 -0.327 0.000 0.925 187 Q CB -0.398 27.901 28.738 -0.730 0.000 1.212 187 Q HN 0.395 nan 8.270 nan 0.000 0.436 188 L N 4.002 125.034 121.223 -0.317 0.000 2.276 188 L HA 0.477 4.817 4.340 -0.001 0.000 0.286 188 L C -0.157 176.448 176.870 -0.442 0.000 1.024 188 L CA -0.730 53.836 54.840 -0.457 0.000 0.826 188 L CB 1.422 43.192 42.059 -0.481 0.000 1.211 188 L HN 0.640 nan 8.230 nan 0.000 0.422 189 T N -0.809 113.470 114.554 -0.457 0.000 2.874 189 T HA 0.467 4.816 4.350 -0.001 0.000 0.321 189 T C -0.391 174.129 174.700 -0.300 0.000 1.075 189 T CA -0.558 61.372 62.100 -0.283 0.000 0.966 189 T CB 0.063 68.838 68.868 -0.156 0.000 1.001 189 T HN 0.142 nan 8.240 nan 0.000 0.476 190 Y N 2.235 122.473 120.300 -0.102 0.000 2.300 190 Y HA 0.346 4.896 4.550 -0.001 0.000 0.328 190 Y C 1.583 177.443 175.900 -0.067 0.000 1.270 190 Y CA -0.087 57.972 58.100 -0.069 0.000 1.352 190 Y CB 0.797 39.254 38.460 -0.006 0.000 1.286 190 Y HN 0.979 nan 8.280 nan 0.000 0.536 191 S N 0.228 116.019 115.700 0.152 0.000 3.348 191 S HA -0.288 4.181 4.470 -0.001 0.000 0.366 191 S C 0.958 175.537 174.600 -0.035 0.000 0.953 191 S CA 0.581 58.806 58.200 0.043 0.000 1.255 191 S CB -1.839 61.416 63.200 0.091 0.000 0.906 191 S HN 0.708 nan 8.310 nan 0.000 0.495 192 I N 1.595 122.099 120.570 -0.109 0.000 2.423 192 I HA 0.030 4.199 4.170 -0.001 0.000 0.254 192 I C 2.159 178.168 176.117 -0.181 0.000 1.151 192 I CA 1.817 62.980 61.300 -0.229 0.000 1.421 192 I CB -1.004 36.817 38.000 -0.299 0.000 1.079 192 I HN 0.584 nan 8.210 nan 0.000 0.431 193 G N -1.330 107.393 108.800 -0.128 0.000 2.484 193 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 193 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 193 G C 1.051 175.961 174.900 0.017 0.000 1.130 193 G CA 0.438 45.478 45.100 -0.100 0.000 0.784 193 G HN 0.492 nan 8.290 nan 0.000 0.543 194 H N 0.102 119.131 119.070 -0.067 0.000 2.503 194 H HA 0.329 4.885 4.556 -0.001 0.000 0.296 194 H C -0.213 175.076 175.328 -0.065 0.000 1.097 194 H CA -0.409 55.608 56.048 -0.053 0.000 1.055 194 H CB 0.007 29.750 29.762 -0.032 0.000 1.580 194 H HN 0.003 nan 8.280 nan 0.000 0.546 195 T N 2.300 116.861 114.554 0.013 0.000 2.786 195 T HA 0.302 4.651 4.350 -0.001 0.000 0.283 195 T C -2.452 172.213 174.700 -0.059 0.000 0.992 195 T CA -1.488 60.582 62.100 -0.050 0.000 0.954 195 T CB 2.107 70.898 68.868 -0.129 0.000 0.934 195 T HN 0.018 nan 8.240 nan 0.000 0.440 196 P HA 0.103 nan 4.420 nan 0.000 0.266 196 P C 0.727 178.009 177.300 -0.031 0.000 1.193 196 P CA -0.080 63.001 63.100 -0.032 0.000 0.770 196 P CB 0.445 32.129 31.700 -0.026 0.000 0.836 197 A N 3.891 126.700 122.820 -0.018 0.000 1.903 197 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 197 A C 1.800 179.388 177.584 0.008 0.000 1.191 197 A CA 2.315 54.350 52.037 -0.003 0.000 0.638 197 A CB -1.308 17.695 19.000 0.005 0.000 0.823 197 A HN 0.714 nan 8.150 nan 0.000 0.451 198 D N 0.070 120.473 120.400 0.005 0.000 2.178 198 D HA -0.016 4.623 4.640 -0.001 0.000 0.202 198 D C 1.859 178.168 176.300 0.015 0.000 0.974 198 D CA 1.354 55.362 54.000 0.013 0.000 0.841 198 D CB -0.544 40.261 40.800 0.008 0.000 0.953 198 D HN 0.446 nan 8.370 nan 0.000 0.478 199 A N 1.351 124.171 122.820 -0.000 0.000 1.897 199 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 199 A C 2.389 179.973 177.584 -0.000 0.000 1.181 199 A CA 0.844 52.879 52.037 -0.003 0.000 0.620 199 A CB -0.439 18.547 19.000 -0.023 0.000 0.821 199 A HN 0.098 nan 8.150 nan 0.000 0.443 200 R N -0.194 120.291 120.500 -0.026 0.000 2.091 200 R HA -0.095 4.245 4.340 -0.001 0.000 0.238 200 R C 1.877 178.280 176.300 0.172 0.000 1.136 200 R CA 1.487 57.579 56.100 -0.014 0.000 0.959 200 R CB -0.537 29.723 30.300 -0.067 0.000 0.856 200 R HN 0.445 nan 8.270 nan 0.000 0.437 201 I N 1.248 121.888 120.570 0.117 0.000 2.286 201 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 201 I C 2.154 178.334 176.117 0.105 0.000 1.115 201 I CA 1.418 62.786 61.300 0.113 0.000 1.392 201 I CB -0.836 37.205 38.000 0.068 0.000 1.065 201 I HN 0.203 nan 8.210 nan 0.000 0.418 202 Q N 0.314 120.164 119.800 0.084 0.000 2.230 202 Q HA 0.003 4.342 4.340 -0.001 0.000 0.202 202 Q C 2.325 178.388 176.000 0.104 0.000 0.963 202 Q CA 1.018 56.867 55.803 0.076 0.000 0.866 202 Q CB -0.200 28.569 28.738 0.051 0.000 0.931 202 Q HN 0.538 nan 8.270 nan 0.000 0.452 203 I N 0.183 120.836 120.570 0.138 0.000 2.315 203 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 203 I C 2.071 178.323 176.117 0.226 0.000 1.117 203 I CA 0.827 62.236 61.300 0.182 0.000 1.404 203 I CB -0.194 37.944 38.000 0.230 0.000 1.071 203 I HN 0.139 nan 8.210 nan 0.000 0.419 204 L N 0.024 121.386 121.223 0.233 0.000 2.027 204 L HA -0.176 4.164 4.340 -0.001 0.000 0.206 204 L C 2.657 179.609 176.870 0.137 0.000 1.074 204 L CA 1.130 56.062 54.840 0.153 0.000 0.745 204 L CB -0.611 41.494 42.059 0.077 0.000 0.898 204 L HN 0.193 nan 8.230 nan 0.000 0.433 205 E N 0.375 120.636 120.200 0.102 0.000 2.077 205 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 205 E C 2.187 178.836 176.600 0.082 0.000 0.989 205 E CA 1.371 57.811 56.400 0.067 0.000 0.800 205 E CB -0.495 29.236 29.700 0.052 0.000 0.746 205 E HN 0.505 nan 8.360 nan 0.000 0.452 206 G N 0.221 109.091 108.800 0.116 0.000 2.432 206 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 206 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 206 G C 1.448 176.469 174.900 0.202 0.000 1.135 206 G CA 0.560 45.737 45.100 0.128 0.000 0.767 206 G HN 0.383 nan 8.290 nan 0.000 0.550 207 W N 1.233 122.518 121.300 -0.025 0.000 2.409 207 W HA 0.011 4.670 4.660 -0.001 0.000 0.299 207 W C 2.300 178.777 176.519 -0.070 0.000 1.203 207 W CA 0.874 58.187 57.345 -0.055 0.000 1.298 207 W CB 0.168 29.579 29.460 -0.081 0.000 1.127 207 W HN 0.175 nan 8.180 nan 0.000 0.528 208 K N 0.288 120.646 120.400 -0.070 0.000 2.057 208 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 208 K C 2.107 178.606 176.600 -0.169 0.000 1.050 208 K CA 1.011 57.162 56.287 -0.227 0.000 0.935 208 K CB -0.331 32.096 32.500 -0.123 0.000 0.715 208 K HN -0.146 nan 8.250 nan 0.000 0.439 209 K N 1.300 121.664 120.400 -0.059 0.000 2.057 209 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 209 K C 2.106 178.683 176.600 -0.038 0.000 1.049 209 K CA 1.219 57.488 56.287 -0.030 0.000 0.931 209 K CB -0.164 32.345 32.500 0.015 0.000 0.714 209 K HN 0.110 nan 8.250 nan 0.000 0.440 210 R N 0.688 121.175 120.500 -0.021 0.000 2.081 210 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 210 R C 2.329 178.563 176.300 -0.111 0.000 1.131 210 R CA 1.057 57.153 56.100 -0.006 0.000 0.960 210 R CB -0.245 30.128 30.300 0.123 0.000 0.856 210 R HN 0.115 nan 8.270 nan 0.000 0.436 211 L N 0.717 121.756 121.223 -0.308 0.000 2.265 211 L HA -0.107 4.233 4.340 -0.001 0.000 0.215 211 L C 2.039 178.779 176.870 -0.216 0.000 1.117 211 L CA 1.097 55.692 54.840 -0.408 0.000 0.782 211 L CB -0.322 41.308 42.059 -0.715 0.000 0.914 211 L HN 0.295 nan 8.230 nan 0.000 0.441 212 E N 0.258 120.384 120.200 -0.124 0.000 2.265 212 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 212 E C 0.655 177.292 176.600 0.062 0.000 0.996 212 E CA 0.742 57.129 56.400 -0.022 0.000 0.832 212 E CB 0.093 29.785 29.700 -0.014 0.000 0.756 212 E HN 0.520 nan 8.360 nan 0.000 0.491 213 N N -0.181 118.555 118.700 0.060 0.000 2.301 213 N HA 0.040 4.779 4.740 -0.001 0.000 0.247 213 N C 0.869 176.462 175.510 0.139 0.000 1.347 213 N CA 0.020 53.142 53.050 0.120 0.000 0.844 213 N CB 0.654 39.193 38.487 0.086 0.000 1.332 213 N HN 0.054 nan 8.380 nan 0.000 0.494 214 I N 0.471 121.109 120.570 0.114 0.000 2.248 214 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 214 I C 2.002 178.248 176.117 0.215 0.000 1.107 214 I CA 1.492 62.858 61.300 0.110 0.000 1.373 214 I CB -0.014 37.988 38.000 0.003 0.000 1.055 214 I HN 0.360 nan 8.210 nan 0.000 0.418 215 W N 1.168 122.578 121.300 0.182 0.000 2.465 215 W HA -0.166 4.493 4.660 -0.001 0.000 0.268 215 W C 0.984 177.587 176.519 0.140 0.000 1.242 215 W CA 1.237 58.709 57.345 0.213 0.000 1.248 215 W CB -0.072 29.566 29.460 0.297 0.000 1.118 215 W HN 0.263 nan 8.180 nan 0.000 0.587 216 D N 0.371 120.869 120.400 0.163 0.000 2.339 216 D HA 0.014 4.654 4.640 -0.001 0.000 0.217 216 D C 0.034 176.340 176.300 0.010 0.000 1.050 216 D CA 0.417 54.458 54.000 0.069 0.000 0.856 216 D CB -0.012 40.861 40.800 0.120 0.000 0.922 216 D HN 0.258 nan 8.370 nan 0.000 0.518 217 E N 0.795 120.993 120.200 -0.003 0.000 2.390 217 E HA 0.131 4.481 4.350 -0.001 0.000 0.261 217 E C -0.016 176.569 176.600 -0.025 0.000 1.076 217 E CA 0.243 56.643 56.400 0.000 0.000 0.905 217 E CB 0.853 30.565 29.700 0.020 0.000 0.984 217 E HN -0.145 nan 8.360 nan 0.000 0.427 218 T N 4.498 119.052 114.554 -0.001 0.000 2.832 218 T HA 0.198 4.547 4.350 -0.001 0.000 0.296 218 T C -1.978 172.729 174.700 0.012 0.000 0.968 218 T CA -1.179 60.923 62.100 0.004 0.000 1.107 218 T CB 0.691 69.568 68.868 0.015 0.000 0.916 218 T HN 0.346 nan 8.240 nan 0.000 0.517 219 P HA 0.336 nan 4.420 nan 0.000 0.279 219 P C -0.142 177.174 177.300 0.025 0.000 1.276 219 P CA -0.725 62.399 63.100 0.040 0.000 0.801 219 P CB 0.858 32.599 31.700 0.068 0.000 1.127 220 L N -0.046 121.174 121.223 -0.005 0.000 2.479 220 L HA 0.096 4.436 4.340 -0.001 0.000 0.270 220 L C 0.782 177.500 176.870 -0.254 0.000 1.236 220 L CA -0.213 54.545 54.840 -0.137 0.000 0.823 220 L CB -0.416 41.498 42.059 -0.242 0.000 1.098 220 L HN 0.394 nan 8.230 nan 0.000 0.500 221 Y N 1.248 121.309 120.300 -0.399 0.000 2.320 221 Y HA 0.497 5.047 4.550 -0.001 0.000 0.334 221 Y C -0.933 174.648 175.900 -0.531 0.000 1.055 221 Y CA -0.510 57.400 58.100 -0.316 0.000 1.143 221 Y CB 0.715 39.092 38.460 -0.138 0.000 1.193 221 Y HN 0.185 nan 8.280 nan 0.000 0.477 222 F N 3.675 123.136 119.950 -0.815 0.000 2.565 222 F HA 0.678 5.205 4.527 -0.001 0.000 0.313 222 F C 0.045 175.381 175.800 -0.773 0.000 1.091 222 F CA -1.158 56.529 58.000 -0.521 0.000 0.915 222 F CB 1.446 40.127 39.000 -0.531 0.000 1.208 222 F HN 0.665 nan 8.300 nan 0.000 0.453 223 A N 3.377 126.138 122.820 -0.098 0.000 2.511 223 A HA 0.490 4.809 4.320 -0.001 0.000 0.242 223 A C -2.484 175.178 177.584 0.130 0.000 1.069 223 A CA -1.054 50.993 52.037 0.018 0.000 0.763 223 A CB -0.590 18.519 19.000 0.181 0.000 1.001 223 A HN 0.436 nan 8.150 nan 0.000 0.498 224 P HA 0.109 nan 4.420 nan 0.000 0.271 224 P C 0.909 178.367 177.300 0.264 0.000 1.218 224 P CA 0.142 63.349 63.100 0.177 0.000 0.780 224 P CB 0.899 32.685 31.700 0.142 0.000 0.901 225 S N 0.369 116.199 115.700 0.217 0.000 2.500 225 S HA -0.151 4.319 4.470 -0.001 0.000 0.239 225 S C 1.662 176.443 174.600 0.301 0.000 0.989 225 S CA 1.185 59.539 58.200 0.256 0.000 0.951 225 S CB -1.221 62.052 63.200 0.120 0.000 0.759 225 S HN 0.523 nan 8.310 nan 0.000 0.523 226 S N 1.931 117.743 115.700 0.187 0.000 2.474 226 S HA 0.125 4.595 4.470 -0.001 0.000 0.235 226 S C 1.561 176.200 174.600 0.064 0.000 0.997 226 S CA 0.454 58.721 58.200 0.112 0.000 0.949 226 S CB -0.806 62.438 63.200 0.074 0.000 0.766 226 S HN 0.594 nan 8.310 nan 0.000 0.517 227 L N -0.358 120.884 121.223 0.032 0.000 2.554 227 L HA 0.336 4.675 4.340 -0.001 0.000 0.226 227 L C -0.266 176.341 176.870 -0.438 0.000 1.137 227 L CA 0.071 54.765 54.840 -0.244 0.000 0.863 227 L CB -0.311 41.495 42.059 -0.422 0.000 0.985 227 L HN 0.242 nan 8.230 nan 0.000 0.451 228 F N -1.156 118.781 119.950 -0.022 0.000 2.522 228 F HA 0.308 4.835 4.527 -0.001 0.000 0.324 228 F C 0.337 176.121 175.800 -0.026 0.000 1.077 228 F CA -1.288 56.703 58.000 -0.014 0.000 0.944 228 F CB 0.894 39.906 39.000 0.021 0.000 1.175 228 F HN -0.200 nan 8.300 nan 0.000 0.468 229 D N 3.461 123.935 120.400 0.124 0.000 2.453 229 D HA 0.186 4.826 4.640 -0.001 0.000 0.223 229 D C 0.140 176.366 176.300 -0.124 0.000 1.183 229 D CA 0.088 54.082 54.000 -0.009 0.000 0.933 229 D CB 0.782 41.554 40.800 -0.047 0.000 1.038 229 D HN 0.409 nan 8.370 nan 0.000 0.513 230 L N 3.467 124.630 121.223 -0.100 0.000 2.544 230 L HA 0.031 4.370 4.340 -0.001 0.000 0.240 230 L C 0.126 176.634 176.870 -0.603 0.000 1.421 230 L CA -0.167 54.540 54.840 -0.222 0.000 1.206 230 L CB -1.278 40.817 42.059 0.060 0.000 1.463 230 L HN 0.254 nan 8.230 nan 0.000 0.437 231 N N -1.904 116.108 118.700 -1.147 0.000 2.367 231 N HA 0.228 4.967 4.740 -0.001 0.000 0.278 231 N C 0.025 174.927 175.510 -1.013 0.000 1.117 231 N CA -0.861 51.657 53.050 -0.886 0.000 0.867 231 N CB 0.563 38.862 38.487 -0.314 0.000 1.649 231 N HN -0.131 nan 8.380 nan 0.000 0.479 232 F N -0.115 119.630 119.950 -0.342 0.000 2.411 232 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 232 F C 2.304 178.080 175.800 -0.041 0.000 1.077 232 F CA 0.858 58.872 58.000 0.024 0.000 1.439 232 F CB -0.056 39.038 39.000 0.156 0.000 1.085 232 F HN 0.606 nan 8.300 nan 0.000 0.564 233 Q N -0.175 119.638 119.800 0.021 0.000 2.163 233 Q HA 0.116 4.455 4.340 -0.001 0.000 0.198 233 Q C 2.128 178.115 176.000 -0.021 0.000 0.954 233 Q CA 1.223 57.035 55.803 0.017 0.000 0.851 233 Q CB -0.272 28.466 28.738 0.000 0.000 0.928 233 Q HN 0.342 nan 8.270 nan 0.000 0.459 234 A N -0.924 121.834 122.820 -0.104 0.000 2.307 234 A HA 0.393 4.713 4.320 -0.001 0.000 0.218 234 A C 1.190 178.759 177.584 -0.024 0.000 1.228 234 A CA 0.696 52.692 52.037 -0.069 0.000 0.857 234 A CB -0.216 18.726 19.000 -0.097 0.000 0.897 234 A HN 0.353 nan 8.150 nan 0.000 0.495 235 G N -1.088 107.713 108.800 0.002 0.000 2.225 235 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.267 235 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.267 235 G C 0.298 175.342 174.900 0.240 0.000 1.024 235 G CA -0.029 45.159 45.100 0.148 0.000 0.784 235 G HN 0.899 nan 8.290 nan 0.000 0.507 236 F N -2.536 117.428 119.950 0.024 0.000 2.970 236 F HA -0.219 4.308 4.527 -0.001 0.000 0.251 236 F C 1.252 177.142 175.800 0.150 0.000 0.993 236 F CA 1.153 59.174 58.000 0.035 0.000 0.869 236 F CB -1.477 37.498 39.000 -0.042 0.000 0.762 236 F HN 0.406 nan 8.300 nan 0.000 0.817 237 L N -0.212 121.156 121.223 0.242 0.000 2.375 237 L HA 0.451 4.790 4.340 -0.001 0.000 0.268 237 L C 0.798 177.818 176.870 0.250 0.000 1.058 237 L CA -1.073 53.927 54.840 0.266 0.000 0.803 237 L CB 1.155 43.299 42.059 0.141 0.000 1.212 237 L HN 0.158 nan 8.230 nan 0.000 0.451 238 M N 1.567 121.250 119.600 0.138 0.000 2.250 238 M HA 0.032 4.512 4.480 -0.001 0.000 0.337 238 M C -0.036 176.174 176.300 -0.149 0.000 1.161 238 M CA 0.243 55.381 55.300 -0.270 0.000 1.088 238 M CB 0.306 32.687 32.600 -0.365 0.000 1.639 238 M HN 0.380 nan 8.290 nan 0.000 0.447 239 K N 4.046 124.332 120.400 -0.189 0.000 2.484 239 K HA -0.048 4.272 4.320 -0.001 0.000 0.280 239 K C 0.766 177.313 176.600 -0.087 0.000 1.013 239 K CA 0.198 56.424 56.287 -0.102 0.000 1.029 239 K CB 0.533 32.975 32.500 -0.096 0.000 0.902 239 K HN 0.603 nan 8.250 nan 0.000 0.481 240 K N 2.472 122.841 120.400 -0.052 0.000 2.113 240 K HA -0.260 4.060 4.320 -0.001 0.000 0.208 240 K C 1.360 177.935 176.600 -0.042 0.000 1.047 240 K CA 1.894 58.158 56.287 -0.039 0.000 0.928 240 K CB 0.006 32.492 32.500 -0.024 0.000 0.716 240 K HN 0.504 nan 8.250 nan 0.000 0.446 241 E N 0.490 120.663 120.200 -0.045 0.000 2.072 241 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 241 E C 2.026 178.596 176.600 -0.051 0.000 0.985 241 E CA 1.089 57.465 56.400 -0.040 0.000 0.801 241 E CB -0.243 29.436 29.700 -0.035 0.000 0.750 241 E HN 0.007 nan 8.360 nan 0.000 0.452 242 V N 1.386 121.254 119.914 -0.076 0.000 2.407 242 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 242 V C 2.219 178.260 176.094 -0.088 0.000 1.055 242 V CA 1.868 64.110 62.300 -0.097 0.000 1.049 242 V CB -0.616 31.106 31.823 -0.167 0.000 0.662 242 V HN 0.272 nan 8.190 nan 0.000 0.455 243 Q N -0.407 119.341 119.800 -0.086 0.000 2.170 243 Q HA -0.216 4.124 4.340 -0.001 0.000 0.203 243 Q C 1.890 177.867 176.000 -0.038 0.000 0.976 243 Q CA 1.521 57.286 55.803 -0.062 0.000 0.858 243 Q CB -0.210 28.498 28.738 -0.050 0.000 0.907 243 Q HN 0.656 nan 8.270 nan 0.000 0.433 244 D N 0.629 121.009 120.400 -0.034 0.000 2.194 244 D HA -0.088 4.552 4.640 -0.001 0.000 0.204 244 D C 1.262 177.550 176.300 -0.020 0.000 0.964 244 D CA 0.823 54.810 54.000 -0.023 0.000 0.846 244 D CB 0.085 40.873 40.800 -0.020 0.000 0.962 244 D HN 0.363 nan 8.370 nan 0.000 0.490 245 E N 0.513 120.698 120.200 -0.025 0.000 2.358 245 E HA -0.067 4.283 4.350 -0.001 0.000 0.195 245 E C 1.420 178.012 176.600 -0.014 0.000 1.010 245 E CA 0.473 56.861 56.400 -0.018 0.000 0.856 245 E CB 0.260 29.947 29.700 -0.021 0.000 0.795 245 E HN 0.224 nan 8.360 nan 0.000 0.504 246 E N 0.766 120.956 120.200 -0.017 0.000 2.276 246 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 246 E C 1.478 178.076 176.600 -0.002 0.000 0.983 246 E CA 0.277 56.673 56.400 -0.007 0.000 0.861 246 E CB 0.079 29.772 29.700 -0.013 0.000 0.817 246 E HN 0.137 nan 8.360 nan 0.000 0.485 247 K N 1.122 121.517 120.400 -0.007 0.000 2.286 247 K HA -0.079 4.240 4.320 -0.001 0.000 0.203 247 K C 1.527 178.124 176.600 -0.006 0.000 1.045 247 K CA 0.973 57.256 56.287 -0.006 0.000 0.935 247 K CB 0.039 32.534 32.500 -0.007 0.000 0.737 247 K HN 0.087 nan 8.250 nan 0.000 0.460 248 N N 0.362 119.059 118.700 -0.005 0.000 2.405 248 N HA -0.031 4.708 4.740 -0.001 0.000 0.175 248 N C -0.031 175.478 175.510 -0.002 0.000 1.051 248 N CA 0.399 53.447 53.050 -0.005 0.000 0.899 248 N CB 0.332 38.817 38.487 -0.003 0.000 1.000 248 N HN 0.051 nan 8.380 nan 0.000 0.451 249 K N 1.957 122.361 120.400 0.006 0.000 2.326 249 K HA 0.038 4.358 4.320 -0.001 0.000 0.275 249 K C 1.147 177.749 176.600 0.004 0.000 1.018 249 K CA -0.006 56.294 56.287 0.022 0.000 0.962 249 K CB 1.826 34.350 32.500 0.040 0.000 0.953 249 K HN 0.067 nan 8.250 nan 0.000 0.475 250 K N 1.973 122.372 120.400 -0.002 0.000 2.005 250 K HA 0.001 4.321 4.320 -0.001 0.000 0.206 250 K C 0.078 176.554 176.600 -0.206 0.000 1.044 250 K CA 0.964 57.173 56.287 -0.131 0.000 0.942 250 K CB 0.068 32.459 32.500 -0.182 0.000 0.727 250 K HN 0.317 nan 8.250 nan 0.000 0.439 251 F N 0.805 120.754 119.950 -0.002 0.000 2.371 251 F HA 0.312 4.838 4.527 -0.001 0.000 0.329 251 F C 1.288 177.098 175.800 0.018 0.000 1.107 251 F CA -0.424 57.579 58.000 0.005 0.000 1.137 251 F CB 0.993 39.989 39.000 -0.007 0.000 1.214 251 F HN 0.130 nan 8.300 nan 0.000 0.536 252 G N 1.353 110.298 108.800 0.242 0.000 2.570 252 G HA2 0.277 4.236 3.960 -0.001 0.000 0.276 252 G HA3 0.277 4.236 3.960 -0.001 0.000 0.276 252 G C 0.685 175.691 174.900 0.177 0.000 1.346 252 G CA -0.526 44.679 45.100 0.175 0.000 1.034 252 G HN 0.673 nan 8.290 nan 0.000 0.512 253 L N -0.449 120.880 121.223 0.177 0.000 2.253 253 L HA 0.227 4.567 4.340 -0.001 0.000 0.205 253 L C 1.397 178.447 176.870 0.299 0.000 1.078 253 L CA 0.996 55.976 54.840 0.232 0.000 0.805 253 L CB -0.268 41.953 42.059 0.270 0.000 0.963 253 L HN 0.657 nan 8.230 nan 0.000 0.459 254 S N -3.262 112.571 115.700 0.222 0.000 2.724 254 S HA 0.274 4.744 4.470 -0.001 0.000 0.278 254 S C 0.428 174.968 174.600 -0.100 0.000 1.190 254 S CA -0.562 57.719 58.200 0.135 0.000 0.860 254 S CB 1.448 64.802 63.200 0.258 0.000 1.206 254 S HN -0.258 nan 8.310 nan 0.000 0.507 255 V N 1.319 121.038 119.914 -0.325 0.000 2.295 255 V HA 0.012 4.131 4.120 -0.001 0.000 0.246 255 V C 2.673 178.267 176.094 -0.833 0.000 1.049 255 V CA 2.651 64.661 62.300 -0.484 0.000 1.024 255 V CB -1.488 30.101 31.823 -0.390 0.000 0.648 255 V HN 1.040 nan 8.190 nan 0.000 0.447 256 G N -1.407 106.265 108.800 -1.879 0.000 2.430 256 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 256 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 256 G C 0.784 175.238 174.900 -0.743 0.000 1.146 256 G CA 0.221 44.511 45.100 -1.350 0.000 0.793 256 G HN 0.666 nan 8.290 nan 0.000 0.537 257 H N -0.383 118.502 119.070 -0.309 0.000 2.452 257 H HA 0.263 4.819 4.556 -0.001 0.000 0.240 257 H C 1.252 176.499 175.328 -0.135 0.000 1.498 257 H CA -0.330 55.634 56.048 -0.140 0.000 1.142 257 H CB 0.112 29.929 29.762 0.092 0.000 1.599 257 H HN 0.619 nan 8.280 nan 0.000 0.527 258 H N -0.627 118.432 119.070 -0.018 0.000 2.529 258 H HA 0.032 4.588 4.556 -0.001 0.000 0.277 258 H C 1.121 176.471 175.328 0.035 0.000 0.999 258 H CA 0.388 56.436 56.048 -0.001 0.000 1.256 258 H CB 0.015 29.743 29.762 -0.057 0.000 1.402 258 H HN 0.353 nan 8.280 nan 0.000 0.566 259 L N -0.290 120.827 121.223 -0.176 0.000 4.367 259 L HA -0.287 4.052 4.340 -0.001 0.000 0.424 259 L C 1.470 178.399 176.870 0.100 0.000 1.152 259 L CA 0.736 55.559 54.840 -0.027 0.000 0.974 259 L CB -1.777 40.300 42.059 0.030 0.000 2.012 259 L HN 0.878 nan 8.230 nan 0.000 0.922 260 G N -1.301 107.701 108.800 0.336 0.000 2.176 260 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.253 260 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.253 260 G C 0.393 175.369 174.900 0.127 0.000 0.979 260 G CA 0.809 46.049 45.100 0.233 0.000 0.641 260 G HN 0.470 nan 8.290 nan 0.000 0.530 261 K N -0.187 120.297 120.400 0.140 0.000 2.359 261 K HA 0.685 5.005 4.320 -0.001 0.000 0.261 261 K C 0.298 176.909 176.600 0.019 0.000 1.050 261 K CA -0.438 55.871 56.287 0.036 0.000 1.053 261 K CB 0.542 33.051 32.500 0.016 0.000 1.492 261 K HN 0.079 nan 8.250 nan 0.000 0.640 262 S N 0.884 116.556 115.700 -0.047 0.000 2.548 262 S HA 0.247 4.716 4.470 -0.001 0.000 0.277 262 S C 0.200 174.920 174.600 0.200 0.000 1.315 262 S CA -0.517 57.673 58.200 -0.016 0.000 1.050 262 S CB 0.096 63.127 63.200 -0.282 0.000 0.918 262 S HN 0.247 nan 8.310 nan 0.000 0.497 263 I N 4.114 124.796 120.570 0.186 0.000 2.441 263 I HA 0.223 4.393 4.170 -0.001 0.000 0.287 263 I C -2.159 174.106 176.117 0.247 0.000 1.049 263 I CA -2.324 59.089 61.300 0.187 0.000 1.381 263 I CB 0.727 38.772 38.000 0.076 0.000 1.409 263 I HN 0.316 nan 8.210 nan 0.000 0.523 264 P HA 0.011 nan 4.420 nan 0.000 0.263 264 P C -0.523 176.745 177.300 -0.054 0.000 1.195 264 P CA -0.033 63.011 63.100 -0.095 0.000 0.762 264 P CB 0.165 31.789 31.700 -0.127 0.000 0.799 265 T N 3.861 118.358 114.554 -0.094 0.000 2.867 265 T HA -0.098 4.252 4.350 -0.001 0.000 0.290 265 T C 0.502 175.192 174.700 -0.017 0.000 1.025 265 T CA 0.456 62.541 62.100 -0.025 0.000 1.146 265 T CB -0.476 68.367 68.868 -0.041 0.000 1.024 265 T HN 0.550 nan 8.240 nan 0.000 0.519 266 D N 1.707 122.121 120.400 0.024 0.000 2.692 266 D HA -0.194 4.446 4.640 -0.001 0.000 0.233 266 D C 1.116 177.434 176.300 0.030 0.000 1.172 266 D CA 0.651 54.674 54.000 0.038 0.000 0.636 266 D CB -1.059 39.760 40.800 0.032 0.000 1.028 266 D HN 0.761 nan 8.370 nan 0.000 0.419 267 N N 0.224 118.947 118.700 0.038 0.000 2.205 267 N HA -0.203 4.537 4.740 -0.001 0.000 0.186 267 N C 1.169 176.703 175.510 0.040 0.000 1.015 267 N CA 1.371 54.445 53.050 0.040 0.000 0.862 267 N CB 0.203 38.733 38.487 0.071 0.000 0.986 267 N HN 0.175 nan 8.380 nan 0.000 0.429 268 Q N -0.730 119.124 119.800 0.090 0.000 2.198 268 Q HA 0.277 4.617 4.340 -0.001 0.000 0.209 268 Q C 0.726 176.774 176.000 0.080 0.000 0.848 268 Q CA 0.053 55.921 55.803 0.109 0.000 0.974 268 Q CB 0.855 29.731 28.738 0.230 0.000 1.115 268 Q HN 0.572 nan 8.270 nan 0.000 0.494 269 I N -1.164 119.440 120.570 0.057 0.000 4.607 269 I HA 0.117 4.287 4.170 -0.001 0.000 0.324 269 I C 0.046 176.183 176.117 0.033 0.000 1.279 269 I CA 0.207 61.536 61.300 0.049 0.000 1.286 269 I CB 0.754 38.793 38.000 0.065 0.000 1.265 269 I HN -0.211 nan 8.210 nan 0.000 0.446 270 K N 1.819 122.232 120.400 0.022 0.000 2.422 270 K HA 0.689 5.008 4.320 -0.001 0.000 0.251 270 K C -0.648 175.952 176.600 -0.001 0.000 0.933 270 K CA -0.392 55.902 56.287 0.013 0.000 0.798 270 K CB 2.811 35.317 32.500 0.009 0.000 1.238 270 K HN -0.022 nan 8.250 nan 0.000 0.428 271 A N 1.733 124.555 122.820 0.003 0.000 2.249 271 A HA 0.628 4.947 4.320 -0.001 0.000 0.281 271 A C -0.075 177.503 177.584 -0.009 0.000 1.127 271 A CA -0.040 51.997 52.037 0.001 0.000 0.833 271 A CB 0.261 19.269 19.000 0.012 0.000 1.140 271 A HN 0.822 nan 8.150 nan 0.000 0.502 272 R N -0.672 119.825 120.500 -0.005 0.000 1.609 272 R HA -0.087 4.252 4.340 -0.001 0.000 0.404 272 R C -0.922 175.332 176.300 -0.077 0.000 1.220 272 R CA 0.991 57.073 56.100 -0.029 0.000 0.839 272 R CB -1.220 29.061 30.300 -0.032 0.000 2.757 272 R HN 1.054 nan 8.270 nan 0.000 0.495 273 K N 0.000 120.327 120.400 -0.121 0.000 2.780 273 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 273 K CA 0.000 56.112 56.287 -0.291 0.000 0.838 273 K CB 0.000 32.337 32.500 -0.271 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543