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 3n3l_1_F DATA FIRST_RESID 8 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEMGHPE IGDAIARLKE VLEYNAIGGK DATA SEQUENCE YNRGLTVVVA FRELVEPRKQ DADSLQRAWT VGWCVELLQA FFLVADDIMD DATA SEQUENCE SSLTRRGQIC WYQKPGVGLD AINDANLLEA CIYRLLKLYC REQPYYLNLI DATA SEQUENCE ELFLQSSYQT EIGQTLDLLT APQGNVDLVR FTEKRYKSIV KYKTAFYSFY DATA SEQUENCE LPIAAAMYMA GIDGEKEHAN AKKILLEMGE FFQIQDDYLD LFGDPSVTGK DATA SEQUENCE IGTDIQDNKC SWLVVQCLQR ATPEQYQILK ENYGQKEAEK VARVKALYEE DATA SEQUENCE LDLPAVFLQY EEDSYSHIMA LIEQYAAPLP PAVFLGLARK IYK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.365 176.300 0.109 0.000 2.045 8 D CA 0.000 54.052 54.000 0.087 0.000 0.868 8 D CB 0.000 40.840 40.800 0.067 0.000 0.688 9 V N 1.115 121.109 119.914 0.133 0.000 2.469 9 V HA -0.160 3.961 4.120 0.001 0.000 0.251 9 V C 1.952 178.104 176.094 0.097 0.000 1.064 9 V CA 1.766 64.131 62.300 0.108 0.000 1.066 9 V CB -0.656 31.234 31.823 0.111 0.000 0.667 9 V HN 0.341 nan 8.190 nan 0.000 0.461 10 Y N 0.312 120.608 120.300 -0.006 0.000 2.286 10 Y HA 0.084 4.635 4.550 0.001 0.000 0.293 10 Y C 2.494 178.389 175.900 -0.009 0.000 1.124 10 Y CA 0.778 58.864 58.100 -0.025 0.000 1.178 10 Y CB -0.866 37.573 38.460 -0.035 0.000 1.010 10 Y HN 0.157 nan 8.280 nan 0.000 0.536 11 A N 0.476 123.396 122.820 0.166 0.000 1.908 11 A HA -0.247 4.074 4.320 0.001 0.000 0.218 11 A C 1.791 179.417 177.584 0.070 0.000 1.181 11 A CA 1.884 53.983 52.037 0.102 0.000 0.627 11 A CB -0.896 18.154 19.000 0.083 0.000 0.818 11 A HN 0.619 nan 8.150 nan 0.000 0.445 12 Q N -1.687 118.150 119.800 0.061 0.000 2.244 12 Q HA 0.342 4.682 4.340 0.001 0.000 0.239 12 Q C 0.516 176.542 176.000 0.043 0.000 0.890 12 Q CA 0.587 56.419 55.803 0.049 0.000 0.964 12 Q CB 0.349 29.117 28.738 0.050 0.000 1.076 12 Q HN 0.526 nan 8.270 nan 0.000 0.447 13 E N 0.645 120.860 120.200 0.024 0.000 2.489 13 E HA 0.074 4.424 4.350 0.001 0.000 0.208 13 E C 1.376 177.969 176.600 -0.012 0.000 0.814 13 E CA 0.194 56.599 56.400 0.007 0.000 1.348 13 E CB 0.288 29.949 29.700 -0.064 0.000 1.334 13 E HN 0.205 nan 8.360 nan 0.000 0.672 14 K N 0.706 121.106 120.400 0.000 0.000 2.113 14 K HA -0.226 4.094 4.320 0.001 0.000 0.208 14 K C 1.647 178.265 176.600 0.029 0.000 1.047 14 K CA 1.581 57.889 56.287 0.035 0.000 0.928 14 K CB 0.132 32.679 32.500 0.078 0.000 0.716 14 K HN 0.117 nan 8.250 nan 0.000 0.446 15 Q N 0.939 120.743 119.800 0.006 0.000 1.975 15 Q HA -0.202 4.139 4.340 0.001 0.000 0.205 15 Q C 1.754 177.696 176.000 -0.097 0.000 0.990 15 Q CA 1.588 57.379 55.803 -0.019 0.000 0.845 15 Q CB -0.722 28.015 28.738 -0.003 0.000 0.913 15 Q HN 0.448 nan 8.270 nan 0.000 0.420 16 D N -0.212 120.088 120.400 -0.166 0.000 2.219 16 D HA -0.083 4.557 4.640 0.001 0.000 0.205 16 D C 1.731 177.568 176.300 -0.772 0.000 0.970 16 D CA 0.463 54.189 54.000 -0.458 0.000 0.851 16 D CB -0.135 40.412 40.800 -0.422 0.000 0.943 16 D HN 0.091 nan 8.370 nan 0.000 0.488 17 F N 1.710 121.297 119.950 -0.606 0.000 2.037 17 F HA -0.181 4.346 4.527 0.001 0.000 0.291 17 F C 2.298 178.062 175.800 -0.059 0.000 1.137 17 F CA 0.976 58.699 58.000 -0.462 0.000 1.178 17 F CB -0.607 38.171 39.000 -0.370 0.000 0.995 17 F HN -0.275 nan 8.300 nan 0.000 0.472 18 V N 0.827 120.712 119.914 -0.048 0.000 2.660 18 V HA -0.325 3.796 4.120 0.001 0.000 0.257 18 V C 2.265 178.329 176.094 -0.049 0.000 1.088 18 V CA 2.140 64.424 62.300 -0.025 0.000 1.106 18 V CB -1.058 30.729 31.823 -0.059 0.000 0.686 18 V HN 0.547 nan 8.190 nan 0.000 0.481 19 Q N -0.323 119.410 119.800 -0.111 0.000 2.245 19 Q HA -0.208 4.132 4.340 0.001 0.000 0.201 19 Q C 2.156 178.083 176.000 -0.122 0.000 0.955 19 Q CA 1.220 56.958 55.803 -0.109 0.000 0.870 19 Q CB -0.067 28.596 28.738 -0.124 0.000 0.945 19 Q HN 0.809 nan 8.270 nan 0.000 0.461 20 H N -0.611 118.284 119.070 -0.292 0.000 2.547 20 H HA -0.059 4.498 4.556 0.001 0.000 0.272 20 H C 1.192 176.283 175.328 -0.396 0.000 0.989 20 H CA 0.722 56.618 56.048 -0.253 0.000 1.214 20 H CB -0.134 29.518 29.762 -0.183 0.000 1.389 20 H HN 0.307 nan 8.280 nan 0.000 0.577 21 F N 0.262 119.736 119.950 -0.794 0.000 2.216 21 F HA -0.139 4.389 4.527 0.001 0.000 0.300 21 F C 2.281 177.648 175.800 -0.723 0.000 1.085 21 F CA 1.350 58.635 58.000 -1.192 0.000 1.326 21 F CB -0.510 37.744 39.000 -1.243 0.000 1.027 21 F HN 0.080 nan 8.300 nan 0.000 0.497 22 S N -0.295 115.077 115.700 -0.545 0.000 2.382 22 S HA -0.243 4.227 4.470 0.001 0.000 0.228 22 S C 1.992 176.320 174.600 -0.453 0.000 1.027 22 S CA 1.302 59.220 58.200 -0.471 0.000 0.991 22 S CB -0.378 62.674 63.200 -0.246 0.000 0.823 22 S HN 0.586 nan 8.310 nan 0.000 0.469 23 Q N 0.459 120.001 119.800 -0.430 0.000 2.046 23 Q HA -0.090 4.250 4.340 0.001 0.000 0.200 23 Q C 1.972 177.721 176.000 -0.419 0.000 0.975 23 Q CA 1.125 56.727 55.803 -0.334 0.000 0.836 23 Q CB -0.123 28.479 28.738 -0.227 0.000 0.896 23 Q HN 0.352 nan 8.270 nan 0.000 0.428 24 I N 0.623 120.791 120.570 -0.670 0.000 2.113 24 I HA -0.284 3.887 4.170 0.001 0.000 0.242 24 I C 2.437 178.254 176.117 -0.500 0.000 1.064 24 I CA 1.142 62.094 61.300 -0.581 0.000 1.320 24 I CB -1.387 36.168 38.000 -0.742 0.000 1.028 24 I HN 0.157 nan 8.210 nan 0.000 0.406 25 V N 0.910 120.397 119.914 -0.711 0.000 2.261 25 V HA -0.273 3.848 4.120 0.001 0.000 0.246 25 V C 2.756 178.647 176.094 -0.339 0.000 1.047 25 V CA 2.049 64.008 62.300 -0.567 0.000 1.015 25 V CB -0.872 30.520 31.823 -0.718 0.000 0.642 25 V HN 0.407 nan 8.190 nan 0.000 0.446 26 R N 0.129 120.441 120.500 -0.314 0.000 2.112 26 R HA -0.203 4.137 4.340 0.001 0.000 0.242 26 R C 2.242 178.450 176.300 -0.153 0.000 1.137 26 R CA 2.443 58.422 56.100 -0.202 0.000 0.944 26 R CB -0.556 29.638 30.300 -0.177 0.000 0.857 26 R HN 0.389 nan 8.270 nan 0.000 0.435 27 V N 1.648 121.477 119.914 -0.142 0.000 2.255 27 V HA -0.262 3.858 4.120 0.001 0.000 0.247 27 V C 2.347 178.393 176.094 -0.080 0.000 1.051 27 V CA 1.888 64.139 62.300 -0.083 0.000 1.018 27 V CB -0.456 31.361 31.823 -0.010 0.000 0.641 27 V HN 0.389 nan 8.190 nan 0.000 0.445 28 L N 0.536 121.695 121.223 -0.106 0.000 2.642 28 L HA -0.103 4.237 4.340 0.001 0.000 0.236 28 L C 2.012 178.832 176.870 -0.083 0.000 1.169 28 L CA 1.539 56.327 54.840 -0.088 0.000 0.851 28 L CB -0.818 41.172 42.059 -0.114 0.000 0.968 28 L HN 0.718 nan 8.230 nan 0.000 0.453 29 T N -5.239 109.259 114.554 -0.093 0.000 3.250 29 T HA -0.023 4.327 4.350 0.001 0.000 0.265 29 T C 1.509 176.166 174.700 -0.071 0.000 0.973 29 T CA 0.268 62.321 62.100 -0.078 0.000 1.040 29 T CB -0.041 68.772 68.868 -0.091 0.000 1.167 29 T HN 0.356 nan 8.240 nan 0.000 0.471 30 E N 2.866 123.017 120.200 -0.081 0.000 2.058 30 E HA -0.253 4.098 4.350 0.001 0.000 0.194 30 E C 1.922 178.475 176.600 -0.079 0.000 0.997 30 E CA 1.870 58.224 56.400 -0.077 0.000 0.801 30 E CB -0.655 28.997 29.700 -0.079 0.000 0.746 30 E HN 0.674 nan 8.360 nan 0.000 0.450 31 D N 1.142 121.495 120.400 -0.078 0.000 2.144 31 D HA -0.236 4.405 4.640 0.001 0.000 0.199 31 D C 1.714 177.956 176.300 -0.097 0.000 0.984 31 D CA 1.136 55.085 54.000 -0.084 0.000 0.834 31 D CB -0.305 40.455 40.800 -0.067 0.000 0.955 31 D HN 0.227 nan 8.370 nan 0.000 0.465 32 E N -0.374 119.787 120.200 -0.065 0.000 2.274 32 E HA -0.026 4.324 4.350 0.001 0.000 0.194 32 E C 1.952 178.515 176.600 -0.061 0.000 0.996 32 E CA 0.185 56.563 56.400 -0.037 0.000 0.840 32 E CB -0.117 29.582 29.700 -0.002 0.000 0.772 32 E HN 0.358 nan 8.360 nan 0.000 0.491 33 M N -0.166 119.388 119.600 -0.077 0.000 2.700 33 M HA -0.018 4.463 4.480 0.001 0.000 0.249 33 M C 1.784 178.013 176.300 -0.118 0.000 1.082 33 M CA 0.442 55.701 55.300 -0.070 0.000 1.077 33 M CB -1.049 31.515 32.600 -0.060 0.000 1.477 33 M HN -0.020 nan 8.290 nan 0.000 0.529 34 G N -0.765 107.892 108.800 -0.239 0.000 2.679 34 G HA2 -0.097 3.863 3.960 0.001 0.000 0.212 34 G HA3 -0.097 3.863 3.960 0.001 0.000 0.212 34 G C 0.350 174.971 174.900 -0.464 0.000 1.137 34 G CA 0.289 45.167 45.100 -0.371 0.000 0.787 34 G HN 0.484 nan 8.290 nan 0.000 0.534 35 H N -0.616 118.444 119.070 -0.016 0.000 2.716 35 H HA 0.239 4.795 4.556 0.001 0.000 0.260 35 H C -2.007 173.314 175.328 -0.012 0.000 1.280 35 H CA -1.974 54.066 56.048 -0.013 0.000 1.506 35 H CB 1.678 31.433 29.762 -0.011 0.000 1.514 35 H HN 0.025 nan 8.280 nan 0.000 0.502 36 P HA -0.213 nan 4.420 nan 0.000 0.218 36 P C 1.540 178.866 177.300 0.043 0.000 1.146 36 P CA 1.403 64.527 63.100 0.039 0.000 0.813 36 P CB 0.439 32.153 31.700 0.024 0.000 0.778 37 E N 0.505 120.738 120.200 0.056 0.000 2.097 37 E HA -0.194 4.156 4.350 0.001 0.000 0.196 37 E C 1.632 178.249 176.600 0.030 0.000 1.000 37 E CA 1.370 57.790 56.400 0.034 0.000 0.804 37 E CB -1.156 28.557 29.700 0.022 0.000 0.740 37 E HN 0.375 nan 8.360 nan 0.000 0.454 38 I N -1.848 118.749 120.570 0.044 0.000 3.855 38 I HA 0.405 4.576 4.170 0.001 0.000 0.327 38 I C 1.763 177.899 176.117 0.031 0.000 1.359 38 I CA 0.048 61.369 61.300 0.035 0.000 1.142 38 I CB 0.296 38.320 38.000 0.040 0.000 1.041 38 I HN 0.018 nan 8.210 nan 0.000 0.403 39 G N 1.385 110.202 108.800 0.028 0.000 2.442 39 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 39 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 39 G C 1.232 176.140 174.900 0.013 0.000 1.141 39 G CA 0.953 46.063 45.100 0.016 0.000 0.763 39 G HN 0.384 nan 8.290 nan 0.000 0.554 40 D N 0.716 121.125 120.400 0.015 0.000 2.178 40 D HA -0.008 4.632 4.640 0.001 0.000 0.202 40 D C 2.775 179.087 176.300 0.021 0.000 0.974 40 D CA 1.051 55.061 54.000 0.017 0.000 0.841 40 D CB -0.097 40.713 40.800 0.016 0.000 0.953 40 D HN 0.323 nan 8.370 nan 0.000 0.478 41 A N 1.102 123.935 122.820 0.022 0.000 1.872 41 A HA -0.101 4.219 4.320 0.001 0.000 0.214 41 A C 2.127 179.724 177.584 0.021 0.000 1.187 41 A CA 0.575 52.627 52.037 0.025 0.000 0.614 41 A CB -0.389 18.625 19.000 0.024 0.000 0.826 41 A HN 0.108 nan 8.150 nan 0.000 0.442 42 I N 0.376 120.954 120.570 0.013 0.000 2.423 42 I HA -0.254 3.916 4.170 0.001 0.000 0.254 42 I C 2.782 178.896 176.117 -0.004 0.000 1.151 42 I CA 1.402 62.702 61.300 0.000 0.000 1.421 42 I CB -1.615 36.381 38.000 -0.006 0.000 1.079 42 I HN 0.370 nan 8.210 nan 0.000 0.431 43 A N 1.082 123.906 122.820 0.005 0.000 1.898 43 A HA -0.223 4.097 4.320 0.001 0.000 0.216 43 A C 2.464 180.062 177.584 0.024 0.000 1.181 43 A CA 1.727 53.769 52.037 0.008 0.000 0.620 43 A CB -0.500 18.508 19.000 0.013 0.000 0.819 43 A HN 0.338 nan 8.150 nan 0.000 0.442 44 R N 0.128 120.651 120.500 0.038 0.000 2.081 44 R HA -0.001 4.339 4.340 0.001 0.000 0.235 44 R C 1.950 178.282 176.300 0.054 0.000 1.131 44 R CA 1.716 57.857 56.100 0.068 0.000 0.960 44 R CB -0.922 29.424 30.300 0.077 0.000 0.856 44 R HN 0.474 nan 8.270 nan 0.000 0.436 45 L N 0.529 121.767 121.223 0.024 0.000 2.079 45 L HA -0.212 4.129 4.340 0.001 0.000 0.210 45 L C 2.355 179.208 176.870 -0.029 0.000 1.081 45 L CA 1.876 56.714 54.840 -0.003 0.000 0.752 45 L CB -0.333 41.719 42.059 -0.012 0.000 0.896 45 L HN 0.337 nan 8.230 nan 0.000 0.433 46 K N -0.189 120.195 120.400 -0.027 0.000 2.097 46 K HA -0.260 4.061 4.320 0.001 0.000 0.205 46 K C 1.983 178.573 176.600 -0.017 0.000 1.050 46 K CA 1.659 57.919 56.287 -0.045 0.000 0.938 46 K CB -0.020 32.451 32.500 -0.049 0.000 0.718 46 K HN 0.421 nan 8.250 nan 0.000 0.442 47 E N 0.052 120.262 120.200 0.016 0.000 2.072 47 E HA -0.144 4.206 4.350 0.001 0.000 0.191 47 E C 1.848 178.392 176.600 -0.093 0.000 0.985 47 E CA 0.932 57.362 56.400 0.050 0.000 0.801 47 E CB 0.207 29.997 29.700 0.150 0.000 0.750 47 E HN 0.081 nan 8.360 nan 0.000 0.452 48 V N 1.217 121.012 119.914 -0.199 0.000 2.343 48 V HA -0.272 3.849 4.120 0.001 0.000 0.247 48 V C 2.372 178.289 176.094 -0.296 0.000 1.051 48 V CA 1.453 63.452 62.300 -0.501 0.000 1.036 48 V CB -0.368 31.282 31.823 -0.289 0.000 0.654 48 V HN 0.320 nan 8.190 nan 0.000 0.451 49 L N -0.435 120.732 121.223 -0.095 0.000 2.005 49 L HA -0.139 4.201 4.340 0.001 0.000 0.207 49 L C 2.374 179.348 176.870 0.173 0.000 1.072 49 L CA 1.572 56.443 54.840 0.051 0.000 0.744 49 L CB -0.578 41.515 42.059 0.056 0.000 0.895 49 L HN 0.326 nan 8.230 nan 0.000 0.433 50 E N -1.368 118.924 120.200 0.153 0.000 2.515 50 E HA -0.205 4.145 4.350 0.001 0.000 0.201 50 E C 1.108 177.801 176.600 0.155 0.000 1.071 50 E CA 0.585 57.113 56.400 0.213 0.000 0.880 50 E CB 0.162 29.953 29.700 0.152 0.000 0.828 50 E HN 0.474 nan 8.360 nan 0.000 0.540 51 Y N -0.260 120.005 120.300 -0.058 0.000 2.526 51 Y HA 0.195 4.746 4.550 0.001 0.000 0.265 51 Y C 1.399 177.258 175.900 -0.069 0.000 1.092 51 Y CA 0.318 58.382 58.100 -0.061 0.000 1.277 51 Y CB 0.682 39.068 38.460 -0.122 0.000 1.228 51 Y HN -0.069 nan 8.280 nan 0.000 0.507 52 N N -0.399 118.358 118.700 0.094 0.000 2.348 52 N HA 0.152 4.893 4.740 0.001 0.000 0.183 52 N C 1.569 177.111 175.510 0.054 0.000 1.094 52 N CA 0.879 53.974 53.050 0.075 0.000 0.885 52 N CB 0.382 38.862 38.487 -0.012 0.000 1.065 52 N HN 0.325 nan 8.380 nan 0.000 0.472 53 A N 1.374 124.227 122.820 0.054 0.000 1.903 53 A HA 0.140 4.461 4.320 0.001 0.000 0.213 53 A C 1.031 178.666 177.584 0.084 0.000 1.185 53 A CA 0.539 52.632 52.037 0.094 0.000 0.628 53 A CB 0.027 19.086 19.000 0.097 0.000 0.830 53 A HN 0.008 nan 8.150 nan 0.000 0.446 54 I N -0.921 119.619 120.570 -0.051 0.000 2.581 54 I HA 0.454 4.624 4.170 0.001 0.000 0.288 54 I C 1.454 177.580 176.117 0.016 0.000 1.047 54 I CA 1.359 62.669 61.300 0.016 0.000 1.374 54 I CB 0.589 38.538 38.000 -0.087 0.000 1.423 54 I HN 0.512 nan 8.210 nan 0.000 0.549 55 G N 4.178 113.004 108.800 0.043 0.000 3.330 55 G HA2 -0.134 3.826 3.960 0.001 0.000 0.197 55 G HA3 -0.134 3.826 3.960 0.001 0.000 0.197 55 G C 0.598 175.361 174.900 -0.229 0.000 1.284 55 G CA -0.135 44.916 45.100 -0.080 0.000 0.921 55 G HN 0.923 nan 8.290 nan 0.000 0.466 56 G N 0.213 108.768 108.800 -0.408 0.000 2.479 56 G HA2 0.418 4.378 3.960 0.001 0.000 0.275 56 G HA3 0.418 4.378 3.960 0.001 0.000 0.275 56 G C 0.800 175.229 174.900 -0.784 0.000 1.421 56 G CA 0.642 45.441 45.100 -0.501 0.000 1.059 56 G HN 0.491 nan 8.290 nan 0.000 0.535 57 K N -1.112 118.958 120.400 -0.550 0.000 2.374 57 K HA 0.127 4.447 4.320 0.001 0.000 0.196 57 K C -0.220 176.224 176.600 -0.259 0.000 1.023 57 K CA -0.094 55.987 56.287 -0.345 0.000 1.103 57 K CB 0.386 32.803 32.500 -0.137 0.000 0.848 57 K HN 0.558 nan 8.250 nan 0.000 0.528 58 Y N 0.419 120.663 120.300 -0.094 0.000 4.324 58 Y HA -0.305 4.246 4.550 0.001 0.000 0.224 58 Y C 1.009 176.769 175.900 -0.233 0.000 1.113 58 Y CA 0.135 58.116 58.100 -0.199 0.000 1.887 58 Y CB -2.820 35.487 38.460 -0.255 0.000 1.602 58 Y HN 0.227 nan 8.280 nan 0.000 0.654 59 N N 0.615 119.271 118.700 -0.072 0.000 2.205 59 N HA -0.147 4.594 4.740 0.001 0.000 0.186 59 N C 1.840 177.295 175.510 -0.092 0.000 1.015 59 N CA 1.802 54.834 53.050 -0.031 0.000 0.862 59 N CB -0.158 38.260 38.487 -0.116 0.000 0.986 59 N HN 0.643 nan 8.380 nan 0.000 0.429 60 R N 0.140 120.530 120.500 -0.182 0.000 2.055 60 R HA 0.012 4.352 4.340 0.001 0.000 0.228 60 R C 2.489 178.669 176.300 -0.201 0.000 1.143 60 R CA 1.222 57.191 56.100 -0.219 0.000 0.945 60 R CB -0.737 29.442 30.300 -0.202 0.000 0.841 60 R HN 0.184 nan 8.270 nan 0.000 0.429 61 G N 1.350 110.019 108.800 -0.217 0.000 2.469 61 G HA2 -0.256 3.704 3.960 0.001 0.000 0.219 61 G HA3 -0.256 3.704 3.960 0.001 0.000 0.219 61 G C 1.438 175.966 174.900 -0.621 0.000 1.150 61 G CA 0.753 45.659 45.100 -0.323 0.000 0.763 61 G HN 0.120 nan 8.290 nan 0.000 0.561 62 L N 0.247 121.010 121.223 -0.766 0.000 2.093 62 L HA -0.063 4.278 4.340 0.001 0.000 0.208 62 L C 3.154 179.707 176.870 -0.529 0.000 1.085 62 L CA 1.363 55.740 54.840 -0.772 0.000 0.755 62 L CB -0.752 40.920 42.059 -0.645 0.000 0.904 62 L HN 0.155 nan 8.230 nan 0.000 0.435 63 T N -0.407 113.966 114.554 -0.302 0.000 2.778 63 T HA -0.177 4.174 4.350 0.001 0.000 0.269 63 T C 1.989 176.570 174.700 -0.199 0.000 1.050 63 T CA 1.304 63.290 62.100 -0.189 0.000 1.137 63 T CB -0.183 68.631 68.868 -0.091 0.000 0.860 63 T HN 0.079 nan 8.240 nan 0.000 0.468 64 V N 0.824 120.628 119.914 -0.184 0.000 2.307 64 V HA -0.138 3.983 4.120 0.001 0.000 0.245 64 V C 2.607 178.666 176.094 -0.058 0.000 1.045 64 V CA 1.311 63.548 62.300 -0.104 0.000 1.024 64 V CB -0.597 31.197 31.823 -0.049 0.000 0.651 64 V HN 0.319 nan 8.190 nan 0.000 0.449 65 V N -0.419 119.444 119.914 -0.085 0.000 2.261 65 V HA -0.220 3.900 4.120 0.001 0.000 0.246 65 V C 2.416 178.526 176.094 0.027 0.000 1.047 65 V CA 1.953 64.269 62.300 0.028 0.000 1.015 65 V CB -0.415 31.458 31.823 0.084 0.000 0.642 65 V HN 0.381 nan 8.190 nan 0.000 0.446 66 V N 0.337 120.151 119.914 -0.167 0.000 2.255 66 V HA -0.289 3.832 4.120 0.001 0.000 0.247 66 V C 2.723 178.760 176.094 -0.095 0.000 1.051 66 V CA 2.230 64.417 62.300 -0.188 0.000 1.018 66 V CB -1.173 30.391 31.823 -0.432 0.000 0.641 66 V HN 0.570 nan 8.190 nan 0.000 0.445 67 A N -0.642 122.117 122.820 -0.102 0.000 1.972 67 A HA -0.245 4.075 4.320 0.001 0.000 0.219 67 A C 2.081 179.637 177.584 -0.047 0.000 1.169 67 A CA 2.017 53.994 52.037 -0.099 0.000 0.635 67 A CB -0.715 18.202 19.000 -0.139 0.000 0.810 67 A HN 0.577 nan 8.150 nan 0.000 0.446 68 F N 0.903 120.776 119.950 -0.129 0.000 2.069 68 F HA -0.199 4.329 4.527 0.001 0.000 0.298 68 F C 2.327 178.073 175.800 -0.091 0.000 1.113 68 F CA 2.039 59.974 58.000 -0.109 0.000 1.214 68 F CB -0.436 38.504 39.000 -0.101 0.000 0.978 68 F HN 0.133 nan 8.300 nan 0.000 0.474 69 R N 0.397 120.775 120.500 -0.202 0.000 2.096 69 R HA -0.197 4.144 4.340 0.001 0.000 0.240 69 R C 2.163 178.295 176.300 -0.279 0.000 1.139 69 R CA 2.162 58.076 56.100 -0.310 0.000 0.952 69 R CB -0.671 29.587 30.300 -0.070 0.000 0.854 69 R HN 0.491 nan 8.270 nan 0.000 0.436 70 E N 0.681 120.773 120.200 -0.180 0.000 2.047 70 E HA -0.157 4.194 4.350 0.001 0.000 0.191 70 E C 2.055 178.554 176.600 -0.169 0.000 0.987 70 E CA 1.047 57.360 56.400 -0.145 0.000 0.799 70 E CB -0.142 29.495 29.700 -0.105 0.000 0.752 70 E HN 0.299 nan 8.360 nan 0.000 0.449 71 L N 0.959 122.069 121.223 -0.189 0.000 2.275 71 L HA -0.023 4.317 4.340 0.001 0.000 0.215 71 L C 0.672 177.423 176.870 -0.198 0.000 1.119 71 L CA 0.229 54.968 54.840 -0.167 0.000 0.790 71 L CB -0.008 41.966 42.059 -0.141 0.000 0.919 71 L HN -0.060 nan 8.230 nan 0.000 0.443 72 V N -0.120 119.595 119.914 -0.332 0.000 2.547 72 V HA 0.141 4.262 4.120 0.001 0.000 0.299 72 V C 0.342 176.278 176.094 -0.263 0.000 1.040 72 V CA -1.021 61.077 62.300 -0.336 0.000 0.913 72 V CB 1.768 33.222 31.823 -0.616 0.000 0.992 72 V HN 0.108 nan 8.190 nan 0.000 0.449 73 E N 5.003 125.105 120.200 -0.162 0.000 2.452 73 E HA 0.007 4.357 4.350 0.001 0.000 0.261 73 E C -1.621 174.906 176.600 -0.122 0.000 0.987 73 E CA -1.139 55.193 56.400 -0.114 0.000 0.926 73 E CB 0.739 30.398 29.700 -0.068 0.000 0.934 73 E HN 0.447 nan 8.360 nan 0.000 0.452 74 P HA -0.231 nan 4.420 nan 0.000 0.218 74 P C 1.054 178.322 177.300 -0.053 0.000 1.146 74 P CA 1.308 64.362 63.100 -0.077 0.000 0.820 74 P CB 0.140 31.808 31.700 -0.053 0.000 0.778 75 R N -0.346 120.128 120.500 -0.043 0.000 2.334 75 R HA 0.120 4.460 4.340 0.001 0.000 0.216 75 R C 0.809 177.098 176.300 -0.018 0.000 0.905 75 R CA 0.811 56.897 56.100 -0.024 0.000 1.064 75 R CB -0.562 29.728 30.300 -0.016 0.000 1.046 75 R HN 0.144 nan 8.270 nan 0.000 0.508 76 K N 0.791 121.171 120.400 -0.033 0.000 2.397 76 K HA 0.178 4.498 4.320 0.001 0.000 0.202 76 K C 0.012 176.620 176.600 0.014 0.000 1.022 76 K CA -0.006 56.275 56.287 -0.010 0.000 1.141 76 K CB 0.715 33.204 32.500 -0.019 0.000 0.857 76 K HN 0.199 nan 8.250 nan 0.000 0.514 77 Q N 2.276 122.073 119.800 -0.004 0.000 2.735 77 Q HA 0.017 4.358 4.340 0.001 0.000 0.380 77 Q C -0.291 175.745 176.000 0.059 0.000 1.060 77 Q CA -0.370 55.472 55.803 0.064 0.000 1.025 77 Q CB 0.307 29.037 28.738 -0.014 0.000 1.350 77 Q HN 0.336 nan 8.270 nan 0.000 0.424 78 D N -0.758 119.669 120.400 0.046 0.000 2.325 78 D HA 0.016 4.656 4.640 0.001 0.000 0.262 78 D C 0.881 177.166 176.300 -0.025 0.000 1.263 78 D CA 0.153 54.160 54.000 0.012 0.000 1.020 78 D CB 0.751 41.558 40.800 0.012 0.000 1.117 78 D HN 0.126 nan 8.370 nan 0.000 0.545 79 A N 0.120 122.918 122.820 -0.036 0.000 1.858 79 A HA -0.225 4.095 4.320 0.001 0.000 0.216 79 A C 1.842 179.356 177.584 -0.117 0.000 1.190 79 A CA 2.175 54.167 52.037 -0.076 0.000 0.617 79 A CB -0.817 18.165 19.000 -0.030 0.000 0.827 79 A HN 0.611 nan 8.150 nan 0.000 0.443 80 D N -0.141 120.223 120.400 -0.060 0.000 2.103 80 D HA -0.107 4.533 4.640 0.001 0.000 0.190 80 D C 2.326 178.576 176.300 -0.083 0.000 0.997 80 D CA 1.787 55.758 54.000 -0.049 0.000 0.833 80 D CB -0.468 40.325 40.800 -0.013 0.000 0.961 80 D HN 0.352 nan 8.370 nan 0.000 0.447 81 S N -0.238 115.434 115.700 -0.046 0.000 2.387 81 S HA -0.120 4.351 4.470 0.001 0.000 0.230 81 S C 2.074 176.444 174.600 -0.383 0.000 1.035 81 S CA 0.612 58.781 58.200 -0.052 0.000 1.014 81 S CB -0.220 63.114 63.200 0.223 0.000 0.836 81 S HN 0.246 nan 8.310 nan 0.000 0.466 82 L N 0.830 121.800 121.223 -0.423 0.000 2.179 82 L HA -0.047 4.293 4.340 0.001 0.000 0.208 82 L C 2.807 178.994 176.870 -1.138 0.000 1.096 82 L CA 0.782 55.102 54.840 -0.868 0.000 0.779 82 L CB -0.391 41.153 42.059 -0.859 0.000 0.922 82 L HN 0.240 nan 8.230 nan 0.000 0.443 83 Q N 0.268 119.670 119.800 -0.664 0.000 2.084 83 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 83 Q C 2.357 178.226 176.000 -0.218 0.000 0.978 83 Q CA 1.581 57.151 55.803 -0.388 0.000 0.844 83 Q CB -0.098 28.617 28.738 -0.038 0.000 0.898 83 Q HN 0.465 nan 8.270 nan 0.000 0.426 84 R N -0.205 120.208 120.500 -0.144 0.000 2.066 84 R HA -0.052 4.288 4.340 0.001 0.000 0.232 84 R C 2.298 178.486 176.300 -0.188 0.000 1.131 84 R CA 1.071 57.141 56.100 -0.050 0.000 0.955 84 R CB -0.374 29.958 30.300 0.053 0.000 0.851 84 R HN 0.202 nan 8.270 nan 0.000 0.432 85 A N 0.901 123.451 122.820 -0.450 0.000 1.892 85 A HA -0.197 4.123 4.320 0.001 0.000 0.218 85 A C 1.676 179.198 177.584 -0.104 0.000 1.188 85 A CA 1.354 53.095 52.037 -0.493 0.000 0.631 85 A CB -0.855 17.495 19.000 -1.084 0.000 0.822 85 A HN 0.420 nan 8.150 nan 0.000 0.447 86 W N 0.290 121.497 121.300 -0.155 0.000 2.374 86 W HA -0.056 4.604 4.660 0.001 0.000 0.288 86 W C 2.467 179.108 176.519 0.203 0.000 1.218 86 W CA 1.332 58.699 57.345 0.037 0.000 1.245 86 W CB -1.716 27.609 29.460 -0.226 0.000 1.126 86 W HN 0.326 nan 8.180 nan 0.000 0.545 87 T N 0.639 115.329 114.554 0.227 0.000 2.698 87 T HA -0.125 4.225 4.350 0.001 0.000 0.260 87 T C 2.030 176.802 174.700 0.120 0.000 1.044 87 T CA 1.737 63.898 62.100 0.100 0.000 1.149 87 T CB -0.648 67.965 68.868 -0.425 0.000 0.864 87 T HN -0.165 nan 8.240 nan 0.000 0.419 88 V N 1.526 121.485 119.914 0.076 0.000 2.688 88 V HA -0.108 4.012 4.120 0.001 0.000 0.256 88 V C 2.702 178.922 176.094 0.210 0.000 1.084 88 V CA 1.780 64.157 62.300 0.128 0.000 1.103 88 V CB -1.268 30.634 31.823 0.130 0.000 0.688 88 V HN 0.611 nan 8.190 nan 0.000 0.480 89 G N -1.425 107.517 108.800 0.236 0.000 2.394 89 G HA2 -0.235 3.725 3.960 0.001 0.000 0.215 89 G HA3 -0.235 3.725 3.960 0.001 0.000 0.215 89 G C 1.306 176.364 174.900 0.264 0.000 1.165 89 G CA 0.375 45.628 45.100 0.256 0.000 0.784 89 G HN 0.590 nan 8.290 nan 0.000 0.535 90 W N 0.070 121.555 121.300 0.308 0.000 2.467 90 W HA 0.047 4.707 4.660 0.001 0.000 0.275 90 W C 2.630 179.212 176.519 0.106 0.000 1.239 90 W CA 0.143 57.595 57.345 0.178 0.000 1.266 90 W CB -0.266 29.195 29.460 0.003 0.000 1.112 90 W HN 0.162 nan 8.180 nan 0.000 0.576 91 C N -1.072 118.363 119.300 0.224 0.000 2.429 91 C HA -0.162 4.299 4.460 0.001 0.000 0.277 91 C C 2.657 177.752 174.990 0.175 0.000 1.262 91 C CA 0.916 59.941 59.018 0.011 0.000 1.733 91 C CB -1.247 26.287 27.740 -0.343 0.000 2.010 91 C HN 0.140 nan 8.230 nan 0.000 0.483 92 V N 0.546 120.667 119.914 0.344 0.000 2.343 92 V HA -0.176 3.944 4.120 0.001 0.000 0.247 92 V C 2.509 178.751 176.094 0.247 0.000 1.051 92 V CA 2.117 64.642 62.300 0.375 0.000 1.036 92 V CB -0.631 31.327 31.823 0.226 0.000 0.654 92 V HN 0.443 nan 8.190 nan 0.000 0.451 93 E N 0.172 120.489 120.200 0.194 0.000 2.110 93 E HA -0.143 4.207 4.350 0.001 0.000 0.193 93 E C 2.068 178.789 176.600 0.201 0.000 0.988 93 E CA 1.195 57.700 56.400 0.175 0.000 0.804 93 E CB -0.324 29.442 29.700 0.111 0.000 0.745 93 E HN 0.524 nan 8.360 nan 0.000 0.458 94 L N -0.264 121.085 121.223 0.210 0.000 2.093 94 L HA -0.138 4.203 4.340 0.001 0.000 0.208 94 L C 2.320 179.231 176.870 0.068 0.000 1.085 94 L CA 0.518 55.442 54.840 0.140 0.000 0.755 94 L CB -0.427 41.686 42.059 0.090 0.000 0.904 94 L HN 0.239 nan 8.230 nan 0.000 0.435 95 L N 0.053 121.309 121.223 0.055 0.000 2.012 95 L HA -0.273 4.067 4.340 0.001 0.000 0.210 95 L C 2.596 179.297 176.870 -0.283 0.000 1.073 95 L CA 1.839 56.642 54.840 -0.063 0.000 0.748 95 L CB -0.655 41.459 42.059 0.093 0.000 0.891 95 L HN 0.270 nan 8.230 nan 0.000 0.431 96 Q N -0.877 118.902 119.800 -0.034 0.000 2.050 96 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 96 Q C 2.164 178.174 176.000 0.018 0.000 0.980 96 Q CA 1.904 57.729 55.803 0.037 0.000 0.840 96 Q CB -0.261 28.631 28.738 0.256 0.000 0.898 96 Q HN 0.662 nan 8.270 nan 0.000 0.424 97 A N 0.748 123.606 122.820 0.063 0.000 1.892 97 A HA -0.241 4.079 4.320 0.001 0.000 0.218 97 A C 1.851 179.485 177.584 0.083 0.000 1.188 97 A CA 1.676 53.762 52.037 0.082 0.000 0.631 97 A CB -1.180 17.878 19.000 0.097 0.000 0.822 97 A HN 0.678 nan 8.150 nan 0.000 0.447 98 F N 0.256 120.136 119.950 -0.116 0.000 2.069 98 F HA -0.174 4.353 4.527 0.001 0.000 0.298 98 F C 1.846 177.610 175.800 -0.060 0.000 1.113 98 F CA 1.546 59.464 58.000 -0.136 0.000 1.214 98 F CB -0.943 37.902 39.000 -0.259 0.000 0.978 98 F HN 0.188 nan 8.300 nan 0.000 0.474 99 F N 0.960 120.583 119.950 -0.546 0.000 2.095 99 F HA -0.192 4.336 4.527 0.001 0.000 0.298 99 F C 2.426 178.068 175.800 -0.263 0.000 1.104 99 F CA 1.431 59.078 58.000 -0.588 0.000 1.232 99 F CB -1.509 37.205 39.000 -0.476 0.000 0.987 99 F HN 0.035 nan 8.300 nan 0.000 0.475 100 L N -1.027 120.242 121.223 0.076 0.000 2.046 100 L HA -0.185 4.155 4.340 0.001 0.000 0.208 100 L C 2.435 179.367 176.870 0.104 0.000 1.077 100 L CA 0.731 55.627 54.840 0.094 0.000 0.747 100 L CB -1.084 41.044 42.059 0.115 0.000 0.896 100 L HN -0.031 nan 8.230 nan 0.000 0.432 101 V N 0.494 120.478 119.914 0.117 0.000 2.287 101 V HA -0.324 3.796 4.120 0.001 0.000 0.248 101 V C 2.808 178.978 176.094 0.128 0.000 1.053 101 V CA 2.053 64.462 62.300 0.181 0.000 1.027 101 V CB -0.804 31.138 31.823 0.197 0.000 0.646 101 V HN 0.496 nan 8.190 nan 0.000 0.447 102 A N -0.468 122.391 122.820 0.066 0.000 1.898 102 A HA -0.218 4.103 4.320 0.001 0.000 0.216 102 A C 1.981 179.547 177.584 -0.030 0.000 1.181 102 A CA 1.867 53.915 52.037 0.017 0.000 0.620 102 A CB -0.581 18.419 19.000 0.000 0.000 0.819 102 A HN 0.545 nan 8.150 nan 0.000 0.442 103 D N 0.366 120.755 120.400 -0.018 0.000 2.144 103 D HA -0.112 4.529 4.640 0.001 0.000 0.200 103 D C 1.237 177.530 176.300 -0.012 0.000 0.978 103 D CA 1.209 55.197 54.000 -0.020 0.000 0.833 103 D CB -0.384 40.413 40.800 -0.005 0.000 0.961 103 D HN 0.367 nan 8.370 nan 0.000 0.470 104 D N 0.200 120.616 120.400 0.027 0.000 2.178 104 D HA -0.084 4.557 4.640 0.001 0.000 0.201 104 D C 2.252 178.476 176.300 -0.127 0.000 0.980 104 D CA 0.407 54.453 54.000 0.076 0.000 0.842 104 D CB -0.022 40.926 40.800 0.247 0.000 0.948 104 D HN 0.315 nan 8.370 nan 0.000 0.472 105 I N 0.256 120.597 120.570 -0.382 0.000 2.193 105 I HA -0.211 3.959 4.170 0.001 0.000 0.240 105 I C 2.562 178.487 176.117 -0.320 0.000 1.084 105 I CA 0.685 61.532 61.300 -0.755 0.000 1.365 105 I CB -0.220 37.428 38.000 -0.588 0.000 1.064 105 I HN -0.088 nan 8.210 nan 0.000 0.410 106 M N 0.498 119.999 119.600 -0.165 0.000 2.080 106 M HA -0.241 4.240 4.480 0.001 0.000 0.260 106 M C 1.564 177.838 176.300 -0.043 0.000 1.068 106 M CA 1.777 57.029 55.300 -0.081 0.000 1.109 106 M CB -0.615 31.955 32.600 -0.050 0.000 1.342 106 M HN 0.211 nan 8.290 nan 0.000 0.405 107 D N 0.027 120.412 120.400 -0.025 0.000 2.348 107 D HA -0.011 4.629 4.640 0.001 0.000 0.216 107 D C 0.421 176.744 176.300 0.037 0.000 0.970 107 D CA 0.584 54.592 54.000 0.013 0.000 0.889 107 D CB -0.088 40.729 40.800 0.028 0.000 0.912 107 D HN 0.238 nan 8.370 nan 0.000 0.524 108 S N -0.376 115.348 115.700 0.041 0.000 3.812 108 S HA -0.151 4.320 4.470 0.001 0.000 0.341 108 S C 0.257 174.964 174.600 0.178 0.000 1.057 108 S CA 0.123 58.399 58.200 0.126 0.000 1.015 108 S CB -1.798 61.453 63.200 0.085 0.000 0.893 108 S HN 0.201 nan 8.310 nan 0.000 0.476 109 S N 0.288 116.114 115.700 0.211 0.000 2.593 109 S HA 0.460 4.930 4.470 0.001 0.000 0.269 109 S C 1.538 176.250 174.600 0.188 0.000 1.334 109 S CA -0.520 57.788 58.200 0.180 0.000 1.015 109 S CB 0.778 64.080 63.200 0.171 0.000 0.912 109 S HN 0.436 nan 8.310 nan 0.000 0.541 110 L N 0.498 121.778 121.223 0.096 0.000 2.433 110 L HA 0.163 4.504 4.340 0.001 0.000 0.200 110 L C 1.148 178.039 176.870 0.036 0.000 1.059 110 L CA 0.435 55.295 54.840 0.034 0.000 0.835 110 L CB -0.108 41.961 42.059 0.016 0.000 1.076 110 L HN 0.746 nan 8.230 nan 0.000 0.481 111 T N -1.556 113.033 114.554 0.058 0.000 2.916 111 T HA 0.683 5.033 4.350 0.001 0.000 0.292 111 T C -0.718 174.032 174.700 0.084 0.000 1.064 111 T CA -0.766 61.373 62.100 0.065 0.000 1.011 111 T CB 2.889 71.781 68.868 0.040 0.000 1.152 111 T HN 0.069 nan 8.240 nan 0.000 0.510 112 R N 0.196 120.747 120.500 0.086 0.000 2.523 112 R HA 0.549 4.889 4.340 0.001 0.000 0.278 112 R C -0.437 175.895 176.300 0.053 0.000 1.150 112 R CA -0.425 55.725 56.100 0.083 0.000 0.987 112 R CB 0.579 30.955 30.300 0.127 0.000 1.232 112 R HN 0.828 nan 8.270 nan 0.000 0.424 113 R N 3.299 123.817 120.500 0.030 0.000 3.651 113 R HA -0.221 4.119 4.340 0.001 0.000 0.292 113 R C 0.775 177.076 176.300 0.002 0.000 1.161 113 R CA 1.143 57.245 56.100 0.003 0.000 0.787 113 R CB -1.785 28.505 30.300 -0.016 0.000 1.249 113 R HN 1.326 nan 8.270 nan 0.000 0.476 114 G N -0.331 108.477 108.800 0.013 0.000 2.284 114 G HA2 -0.439 3.521 3.960 0.001 0.000 0.261 114 G HA3 -0.439 3.521 3.960 0.001 0.000 0.261 114 G C 0.128 175.039 174.900 0.019 0.000 0.997 114 G CA 1.000 46.106 45.100 0.012 0.000 0.621 114 G HN 0.679 nan 8.290 nan 0.000 0.534 115 Q N 0.364 120.178 119.800 0.024 0.000 2.180 115 Q HA 0.729 5.070 4.340 0.001 0.000 0.241 115 Q C 0.480 176.534 176.000 0.090 0.000 0.970 115 Q CA -1.119 54.709 55.803 0.042 0.000 0.919 115 Q CB 1.160 29.898 28.738 0.001 0.000 1.222 115 Q HN 0.382 nan 8.270 nan 0.000 0.482 116 I N 1.204 121.849 120.570 0.126 0.000 2.648 116 I HA -0.013 4.157 4.170 0.001 0.000 0.284 116 I C 0.009 176.251 176.117 0.208 0.000 1.153 116 I CA -0.648 60.725 61.300 0.121 0.000 1.426 116 I CB 0.509 38.563 38.000 0.090 0.000 1.381 116 I HN 0.724 nan 8.210 nan 0.000 0.571 117 C N 6.414 125.788 119.300 0.124 0.000 2.648 117 C HA -0.074 4.387 4.460 0.001 0.000 0.419 117 C C 1.770 176.884 174.990 0.206 0.000 1.352 117 C CA -0.413 58.732 59.018 0.212 0.000 1.816 117 C CB -0.075 27.780 27.740 0.192 0.000 2.598 117 C HN 0.974 nan 8.230 nan 0.000 0.598 118 W N 3.127 124.525 121.300 0.164 0.000 2.277 118 W HA -0.308 4.353 4.660 0.001 0.000 0.327 118 W C 1.966 178.474 176.519 -0.019 0.000 1.284 118 W CA 2.500 59.834 57.345 -0.019 0.000 1.277 118 W CB -0.524 28.965 29.460 0.048 0.000 1.141 118 W HN 1.006 nan 8.180 nan 0.000 0.482 119 Y N 0.695 120.967 120.300 -0.046 0.000 2.497 119 Y HA -0.073 4.477 4.550 0.001 0.000 0.292 119 Y C 2.212 178.000 175.900 -0.187 0.000 1.137 119 Y CA 1.381 59.367 58.100 -0.189 0.000 1.285 119 Y CB -1.390 37.059 38.460 -0.018 0.000 0.991 119 Y HN -0.026 nan 8.280 nan 0.000 0.556 120 Q N 1.454 120.792 119.800 -0.770 0.000 2.311 120 Q HA 0.024 4.364 4.340 0.001 0.000 0.203 120 Q C 0.308 176.090 176.000 -0.363 0.000 0.954 120 Q CA 0.619 56.043 55.803 -0.631 0.000 0.885 120 Q CB 0.009 28.431 28.738 -0.527 0.000 0.963 120 Q HN 0.575 nan 8.270 nan 0.000 0.471 121 K N 1.770 121.946 120.400 -0.373 0.000 2.414 121 K HA 0.083 4.404 4.320 0.001 0.000 0.272 121 K C -2.345 174.070 176.600 -0.308 0.000 0.993 121 K CA -1.305 54.786 56.287 -0.326 0.000 0.964 121 K CB -0.175 32.053 32.500 -0.453 0.000 0.925 121 K HN -0.084 nan 8.250 nan 0.000 0.487 122 P HA -0.011 nan 4.420 nan 0.000 0.267 122 P C 0.508 177.699 177.300 -0.182 0.000 1.205 122 P CA 0.660 63.663 63.100 -0.162 0.000 0.765 122 P CB 0.727 32.363 31.700 -0.107 0.000 0.828 123 G N 1.315 110.021 108.800 -0.157 0.000 2.241 123 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 123 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 123 G C 0.818 175.605 174.900 -0.187 0.000 0.998 123 G CA 0.314 45.328 45.100 -0.143 0.000 0.621 123 G HN 0.398 nan 8.290 nan 0.000 0.519 124 V N 0.828 120.560 119.914 -0.303 0.000 2.398 124 V HA 0.518 4.639 4.120 0.001 0.000 0.236 124 V C 2.643 178.613 176.094 -0.206 0.000 1.054 124 V CA 2.268 64.341 62.300 -0.378 0.000 1.060 124 V CB -0.983 30.322 31.823 -0.865 0.000 0.707 124 V HN 2.031 nan 8.190 nan 0.000 0.480 125 G N 0.362 109.053 108.800 -0.181 0.000 2.594 125 G HA2 -0.337 3.623 3.960 0.001 0.000 0.297 125 G HA3 -0.337 3.623 3.960 0.001 0.000 0.297 125 G C 0.705 175.647 174.900 0.071 0.000 1.273 125 G CA 0.618 45.707 45.100 -0.020 0.000 0.974 125 G HN 0.390 nan 8.290 nan 0.000 0.552 126 L N 1.077 122.342 121.223 0.071 0.000 2.450 126 L HA -0.011 4.329 4.340 0.001 0.000 0.224 126 L C 2.237 179.146 176.870 0.065 0.000 1.149 126 L CA 1.216 56.096 54.840 0.066 0.000 0.816 126 L CB -0.452 41.634 42.059 0.044 0.000 0.932 126 L HN 0.435 nan 8.230 nan 0.000 0.449 127 D N 0.580 121.009 120.400 0.049 0.000 2.351 127 D HA -0.142 4.499 4.640 0.001 0.000 0.216 127 D C 2.153 178.534 176.300 0.136 0.000 0.968 127 D CA 1.104 55.145 54.000 0.069 0.000 0.899 127 D CB 0.151 40.977 40.800 0.043 0.000 0.907 127 D HN 0.322 nan 8.370 nan 0.000 0.514 128 A N 0.564 123.479 122.820 0.159 0.000 2.070 128 A HA -0.139 4.181 4.320 0.001 0.000 0.220 128 A C 2.256 179.993 177.584 0.255 0.000 1.159 128 A CA 0.528 52.757 52.037 0.321 0.000 0.656 128 A CB -0.549 18.676 19.000 0.376 0.000 0.800 128 A HN 0.232 nan 8.150 nan 0.000 0.453 129 I N -0.314 120.352 120.570 0.161 0.000 2.208 129 I HA -0.272 3.899 4.170 0.001 0.000 0.245 129 I C 2.416 178.620 176.117 0.145 0.000 1.097 129 I CA 1.884 63.267 61.300 0.137 0.000 1.363 129 I CB -0.436 37.619 38.000 0.091 0.000 1.051 129 I HN 0.454 nan 8.210 nan 0.000 0.413 130 N N 0.847 119.625 118.700 0.129 0.000 2.216 130 N HA -0.173 4.568 4.740 0.001 0.000 0.183 130 N C 1.459 177.039 175.510 0.117 0.000 1.017 130 N CA 1.276 54.389 53.050 0.105 0.000 0.861 130 N CB 0.007 38.546 38.487 0.087 0.000 0.986 130 N HN 0.202 nan 8.380 nan 0.000 0.428 131 D N 0.230 120.733 120.400 0.172 0.000 2.097 131 D HA -0.136 4.505 4.640 0.001 0.000 0.195 131 D C 1.784 178.158 176.300 0.123 0.000 0.989 131 D CA 1.341 55.441 54.000 0.167 0.000 0.827 131 D CB -0.501 40.493 40.800 0.322 0.000 0.966 131 D HN 0.422 nan 8.370 nan 0.000 0.456 132 A N 1.587 124.521 122.820 0.190 0.000 1.908 132 A HA -0.214 4.106 4.320 0.001 0.000 0.218 132 A C 2.017 179.700 177.584 0.165 0.000 1.181 132 A CA 1.406 53.599 52.037 0.260 0.000 0.627 132 A CB -0.496 18.726 19.000 0.371 0.000 0.818 132 A HN 0.120 nan 8.150 nan 0.000 0.445 133 N N 0.042 118.793 118.700 0.085 0.000 2.166 133 N HA -0.091 4.649 4.740 0.001 0.000 0.186 133 N C 1.664 177.101 175.510 -0.122 0.000 1.019 133 N CA 1.170 54.170 53.050 -0.083 0.000 0.856 133 N CB -0.443 38.039 38.487 -0.007 0.000 0.993 133 N HN 0.519 nan 8.380 nan 0.000 0.426 134 L N 0.706 121.906 121.223 -0.039 0.000 2.046 134 L HA -0.115 4.225 4.340 0.001 0.000 0.208 134 L C 2.222 179.049 176.870 -0.071 0.000 1.077 134 L CA 0.737 55.553 54.840 -0.040 0.000 0.747 134 L CB -0.359 41.697 42.059 -0.005 0.000 0.896 134 L HN 0.140 nan 8.230 nan 0.000 0.432 135 L N -0.479 120.704 121.223 -0.066 0.000 2.042 135 L HA -0.260 4.080 4.340 0.001 0.000 0.210 135 L C 2.605 179.383 176.870 -0.154 0.000 1.076 135 L CA 1.446 56.248 54.840 -0.062 0.000 0.749 135 L CB -0.513 41.557 42.059 0.019 0.000 0.893 135 L HN 0.351 nan 8.230 nan 0.000 0.432 136 E N 0.269 120.262 120.200 -0.344 0.000 2.150 136 E HA -0.226 4.124 4.350 0.001 0.000 0.193 136 E C 2.189 178.660 176.600 -0.215 0.000 0.985 136 E CA 1.047 57.154 56.400 -0.488 0.000 0.814 136 E CB 0.068 29.119 29.700 -1.081 0.000 0.752 136 E HN 0.475 nan 8.360 nan 0.000 0.466 137 A N 0.448 123.189 122.820 -0.131 0.000 1.930 137 A HA -0.172 4.149 4.320 0.001 0.000 0.217 137 A C 2.432 180.005 177.584 -0.018 0.000 1.175 137 A CA 1.250 53.284 52.037 -0.004 0.000 0.627 137 A CB -0.801 18.190 19.000 -0.015 0.000 0.815 137 A HN 0.502 nan 8.150 nan 0.000 0.443 138 C N -0.578 118.675 119.300 -0.077 0.000 2.425 138 C HA -0.095 4.365 4.460 0.001 0.000 0.277 138 C C 2.487 177.388 174.990 -0.149 0.000 1.280 138 C CA 0.798 59.767 59.018 -0.081 0.000 1.744 138 C CB -1.462 26.234 27.740 -0.073 0.000 1.989 138 C HN 0.635 nan 8.230 nan 0.000 0.491 139 I N -0.018 120.379 120.570 -0.289 0.000 2.113 139 I HA -0.302 3.868 4.170 0.001 0.000 0.242 139 I C 2.248 178.024 176.117 -0.569 0.000 1.064 139 I CA 2.092 63.060 61.300 -0.554 0.000 1.320 139 I CB -0.528 36.915 38.000 -0.928 0.000 1.028 139 I HN 0.319 nan 8.210 nan 0.000 0.406 140 Y N 0.160 120.382 120.300 -0.131 0.000 2.439 140 Y HA -0.047 4.504 4.550 0.001 0.000 0.292 140 Y C 2.563 178.465 175.900 0.004 0.000 1.130 140 Y CA 0.654 58.715 58.100 -0.066 0.000 1.254 140 Y CB -0.500 37.930 38.460 -0.049 0.000 1.000 140 Y HN 0.024 nan 8.280 nan 0.000 0.554 141 R N -0.268 120.280 120.500 0.080 0.000 2.115 141 R HA -0.050 4.290 4.340 0.001 0.000 0.226 141 R C 1.950 178.303 176.300 0.088 0.000 1.100 141 R CA 0.941 57.090 56.100 0.081 0.000 0.980 141 R CB -0.324 30.001 30.300 0.041 0.000 0.875 141 R HN 0.368 nan 8.270 nan 0.000 0.445 142 L N 0.492 121.738 121.223 0.038 0.000 2.072 142 L HA -0.131 4.209 4.340 0.001 0.000 0.205 142 L C 2.300 179.262 176.870 0.154 0.000 1.079 142 L CA 0.993 55.879 54.840 0.075 0.000 0.752 142 L CB -0.361 41.657 42.059 -0.069 0.000 0.906 142 L HN 0.202 nan 8.230 nan 0.000 0.436 143 L N -0.002 121.285 121.223 0.106 0.000 2.131 143 L HA -0.242 4.099 4.340 0.001 0.000 0.210 143 L C 2.638 179.746 176.870 0.398 0.000 1.092 143 L CA 1.373 56.365 54.840 0.253 0.000 0.759 143 L CB -0.471 41.720 42.059 0.220 0.000 0.903 143 L HN 0.323 nan 8.230 nan 0.000 0.435 144 K N 0.670 121.252 120.400 0.303 0.000 2.076 144 K HA -0.072 4.249 4.320 0.001 0.000 0.204 144 K C 2.061 178.690 176.600 0.048 0.000 1.051 144 K CA 0.686 57.068 56.287 0.158 0.000 0.949 144 K CB 0.110 32.706 32.500 0.159 0.000 0.726 144 K HN 0.239 nan 8.250 nan 0.000 0.443 145 L N 0.110 121.407 121.223 0.123 0.000 2.465 145 L HA -0.109 4.232 4.340 0.001 0.000 0.224 145 L C 1.194 178.051 176.870 -0.023 0.000 1.145 145 L CA 0.836 55.706 54.840 0.050 0.000 0.834 145 L CB -0.070 42.052 42.059 0.105 0.000 0.944 145 L HN 0.238 nan 8.230 nan 0.000 0.451 146 Y N -3.077 117.224 120.300 0.001 0.000 2.572 146 Y HA 0.111 4.661 4.550 0.001 0.000 0.274 146 Y C 1.858 177.756 175.900 -0.003 0.000 1.135 146 Y CA -0.358 57.749 58.100 0.011 0.000 1.230 146 Y CB 0.232 38.727 38.460 0.057 0.000 1.293 146 Y HN -0.003 nan 8.280 nan 0.000 0.501 147 C N -0.113 119.286 119.300 0.166 0.000 3.125 147 C HA 0.317 4.778 4.460 0.001 0.000 0.284 147 C C 2.314 177.138 174.990 -0.277 0.000 1.386 147 C CA -0.523 58.532 59.018 0.060 0.000 1.763 147 C CB -0.547 27.386 27.740 0.323 0.000 2.377 147 C HN 0.303 nan 8.230 nan 0.000 0.620 148 R N 2.705 122.935 120.500 -0.451 0.000 2.113 148 R HA -0.182 4.159 4.340 0.001 0.000 0.244 148 R C 1.559 177.502 176.300 -0.595 0.000 1.142 148 R CA 1.956 57.556 56.100 -0.833 0.000 0.953 148 R CB -0.285 29.755 30.300 -0.434 0.000 0.860 148 R HN 0.455 nan 8.270 nan 0.000 0.438 149 E N -0.136 119.868 120.200 -0.327 0.000 2.479 149 E HA 0.055 4.406 4.350 0.001 0.000 0.193 149 E C -0.264 176.211 176.600 -0.208 0.000 1.049 149 E CA 0.042 56.310 56.400 -0.220 0.000 0.870 149 E CB 0.190 29.800 29.700 -0.151 0.000 0.944 149 E HN 0.251 nan 8.360 nan 0.000 0.492 150 Q N 0.435 120.061 119.800 -0.290 0.000 2.373 150 Q HA 0.062 4.402 4.340 0.001 0.000 0.255 150 Q C -1.627 174.159 176.000 -0.357 0.000 0.980 150 Q CA -1.451 54.084 55.803 -0.448 0.000 0.882 150 Q CB 0.206 28.346 28.738 -0.997 0.000 1.249 150 Q HN 0.097 nan 8.270 nan 0.000 0.438 151 P HA -0.093 nan 4.420 nan 0.000 0.237 151 P C 0.271 177.588 177.300 0.028 0.000 1.178 151 P CA 1.093 64.154 63.100 -0.065 0.000 0.766 151 P CB 0.056 31.768 31.700 0.020 0.000 0.876 152 Y N -4.714 115.671 120.300 0.142 0.000 2.531 152 Y HA 0.292 4.843 4.550 0.001 0.000 0.249 152 Y C 2.038 178.007 175.900 0.114 0.000 1.168 152 Y CA -1.736 56.436 58.100 0.120 0.000 1.226 152 Y CB -1.492 37.069 38.460 0.168 0.000 1.177 152 Y HN -0.273 nan 8.280 nan 0.000 0.527 153 Y N 1.844 122.128 120.300 -0.028 0.000 2.040 153 Y HA -0.300 4.250 4.550 0.001 0.000 0.275 153 Y C 2.177 178.125 175.900 0.080 0.000 1.171 153 Y CA 2.173 60.299 58.100 0.043 0.000 1.123 153 Y CB -0.620 37.816 38.460 -0.040 0.000 0.963 153 Y HN 0.327 nan 8.280 nan 0.000 0.493 154 L N 0.963 122.152 121.223 -0.058 0.000 2.191 154 L HA -0.182 4.158 4.340 0.001 0.000 0.212 154 L C 1.824 178.602 176.870 -0.153 0.000 1.103 154 L CA 1.779 56.518 54.840 -0.169 0.000 0.769 154 L CB -0.972 41.055 42.059 -0.054 0.000 0.908 154 L HN 0.226 nan 8.230 nan 0.000 0.438 155 N N -0.418 118.186 118.700 -0.160 0.000 2.142 155 N HA -0.110 4.630 4.740 0.001 0.000 0.186 155 N C 1.850 177.147 175.510 -0.355 0.000 1.023 155 N CA 1.632 54.425 53.050 -0.428 0.000 0.852 155 N CB -0.227 37.733 38.487 -0.879 0.000 0.998 155 N HN 0.395 nan 8.380 nan 0.000 0.424 156 L N 0.679 121.848 121.223 -0.090 0.000 2.056 156 L HA -0.044 4.297 4.340 0.001 0.000 0.207 156 L C 2.244 179.286 176.870 0.288 0.000 1.078 156 L CA 0.758 55.694 54.840 0.161 0.000 0.749 156 L CB -0.397 41.860 42.059 0.331 0.000 0.901 156 L HN 0.094 nan 8.230 nan 0.000 0.433 157 I N 0.043 120.679 120.570 0.109 0.000 2.208 157 I HA -0.314 3.857 4.170 0.001 0.000 0.245 157 I C 2.430 178.670 176.117 0.206 0.000 1.097 157 I CA 1.557 62.959 61.300 0.169 0.000 1.363 157 I CB -0.226 37.691 38.000 -0.138 0.000 1.051 157 I HN 0.345 nan 8.210 nan 0.000 0.413 158 E N 0.168 120.408 120.200 0.068 0.000 2.208 158 E HA -0.208 4.143 4.350 0.001 0.000 0.193 158 E C 2.031 178.722 176.600 0.151 0.000 0.988 158 E CA 0.707 57.150 56.400 0.072 0.000 0.828 158 E CB 0.003 29.701 29.700 -0.002 0.000 0.763 158 E HN 0.301 nan 8.360 nan 0.000 0.478 159 L N 0.188 121.495 121.223 0.140 0.000 2.005 159 L HA -0.132 4.209 4.340 0.001 0.000 0.207 159 L C 1.929 178.899 176.870 0.167 0.000 1.072 159 L CA 1.687 56.616 54.840 0.148 0.000 0.744 159 L CB -0.522 41.558 42.059 0.034 0.000 0.895 159 L HN -0.010 nan 8.230 nan 0.000 0.433 160 F N -0.578 119.520 119.950 0.247 0.000 2.126 160 F HA -0.236 4.292 4.527 0.001 0.000 0.299 160 F C 2.291 178.311 175.800 0.365 0.000 1.096 160 F CA 1.664 59.832 58.000 0.280 0.000 1.255 160 F CB -0.649 38.456 39.000 0.175 0.000 0.997 160 F HN 0.035 nan 8.300 nan 0.000 0.479 161 L N -0.439 121.093 121.223 0.515 0.000 1.970 161 L HA -0.286 4.055 4.340 0.001 0.000 0.212 161 L C 2.598 179.665 176.870 0.328 0.000 1.071 161 L CA 1.900 56.960 54.840 0.367 0.000 0.751 161 L CB -0.942 41.225 42.059 0.179 0.000 0.889 161 L HN 0.168 nan 8.230 nan 0.000 0.432 162 Q N 0.101 120.071 119.800 0.283 0.000 2.077 162 Q HA -0.230 4.111 4.340 0.001 0.000 0.206 162 Q C 2.121 178.298 176.000 0.296 0.000 0.989 162 Q CA 2.637 58.599 55.803 0.266 0.000 0.853 162 Q CB -0.131 28.771 28.738 0.272 0.000 0.907 162 Q HN 0.389 nan 8.270 nan 0.000 0.418 163 S N -0.134 115.841 115.700 0.457 0.000 2.382 163 S HA -0.175 4.295 4.470 0.001 0.000 0.228 163 S C 2.004 176.887 174.600 0.471 0.000 1.027 163 S CA 1.028 59.572 58.200 0.573 0.000 0.991 163 S CB -0.534 63.025 63.200 0.598 0.000 0.823 163 S HN 0.492 nan 8.310 nan 0.000 0.469 164 S N 0.234 116.243 115.700 0.514 0.000 2.356 164 S HA -0.157 4.313 4.470 0.001 0.000 0.223 164 S C 1.708 176.554 174.600 0.411 0.000 1.032 164 S CA 1.230 59.792 58.200 0.604 0.000 1.005 164 S CB -0.532 63.005 63.200 0.561 0.000 0.867 164 S HN 0.597 nan 8.310 nan 0.000 0.449 165 Y N 2.288 122.713 120.300 0.207 0.000 2.097 165 Y HA -0.167 4.383 4.550 0.001 0.000 0.282 165 Y C 2.549 178.480 175.900 0.052 0.000 1.152 165 Y CA 2.235 60.401 58.100 0.110 0.000 1.136 165 Y CB -0.778 37.722 38.460 0.068 0.000 0.975 165 Y HN 0.314 nan 8.280 nan 0.000 0.498 166 Q N -0.823 118.926 119.800 -0.085 0.000 2.096 166 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 166 Q C 2.192 178.142 176.000 -0.083 0.000 0.982 166 Q CA 2.275 57.981 55.803 -0.161 0.000 0.850 166 Q CB -0.832 27.644 28.738 -0.437 0.000 0.901 166 Q HN 0.482 nan 8.270 nan 0.000 0.422 167 T N 1.182 115.683 114.554 -0.088 0.000 2.821 167 T HA -0.121 4.230 4.350 0.001 0.000 0.267 167 T C 1.685 176.199 174.700 -0.309 0.000 1.046 167 T CA 1.285 63.221 62.100 -0.274 0.000 1.139 167 T CB -0.049 68.351 68.868 -0.780 0.000 0.871 167 T HN 0.329 nan 8.240 nan 0.000 0.454 168 E N 0.412 120.483 120.200 -0.215 0.000 2.028 168 E HA -0.053 4.298 4.350 0.001 0.000 0.191 168 E C 2.187 178.660 176.600 -0.212 0.000 0.988 168 E CA 0.726 57.026 56.400 -0.165 0.000 0.799 168 E CB -0.082 29.599 29.700 -0.031 0.000 0.755 168 E HN 0.249 nan 8.360 nan 0.000 0.447 169 I N 0.809 121.178 120.570 -0.335 0.000 2.208 169 I HA -0.206 3.964 4.170 0.001 0.000 0.245 169 I C 2.429 178.384 176.117 -0.270 0.000 1.097 169 I CA 1.681 62.761 61.300 -0.367 0.000 1.363 169 I CB -1.558 36.109 38.000 -0.556 0.000 1.051 169 I HN 0.209 nan 8.210 nan 0.000 0.413 170 G N -0.037 108.652 108.800 -0.184 0.000 2.440 170 G HA2 -0.338 3.623 3.960 0.001 0.000 0.218 170 G HA3 -0.338 3.623 3.960 0.001 0.000 0.218 170 G C 1.557 176.391 174.900 -0.109 0.000 1.154 170 G CA 0.960 46.004 45.100 -0.094 0.000 0.767 170 G HN 0.375 nan 8.290 nan 0.000 0.552 171 Q N 0.518 120.235 119.800 -0.138 0.000 2.124 171 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 171 Q C 2.505 178.453 176.000 -0.086 0.000 0.977 171 Q CA 2.187 57.919 55.803 -0.119 0.000 0.850 171 Q CB -0.827 27.818 28.738 -0.155 0.000 0.901 171 Q HN 0.392 nan 8.270 nan 0.000 0.429 172 T N 0.847 115.341 114.554 -0.099 0.000 2.708 172 T HA -0.090 4.260 4.350 0.001 0.000 0.266 172 T C 1.717 176.378 174.700 -0.064 0.000 1.037 172 T CA 1.290 63.345 62.100 -0.076 0.000 1.146 172 T CB -0.284 68.529 68.868 -0.093 0.000 0.865 172 T HN 0.227 nan 8.240 nan 0.000 0.435 173 L N 0.771 121.940 121.223 -0.089 0.000 2.012 173 L HA -0.163 4.177 4.340 0.001 0.000 0.210 173 L C 2.598 179.455 176.870 -0.023 0.000 1.073 173 L CA 1.547 56.347 54.840 -0.066 0.000 0.748 173 L CB -0.509 41.493 42.059 -0.095 0.000 0.891 173 L HN 0.232 nan 8.230 nan 0.000 0.431 174 D N -0.065 120.318 120.400 -0.027 0.000 2.117 174 D HA -0.174 4.467 4.640 0.001 0.000 0.197 174 D C 2.272 178.586 176.300 0.023 0.000 0.987 174 D CA 1.159 55.158 54.000 -0.002 0.000 0.829 174 D CB 0.005 40.794 40.800 -0.019 0.000 0.961 174 D HN 0.182 nan 8.370 nan 0.000 0.460 175 L N -0.288 120.939 121.223 0.006 0.000 2.056 175 L HA -0.116 4.225 4.340 0.001 0.000 0.207 175 L C 2.529 179.420 176.870 0.035 0.000 1.078 175 L CA 0.614 55.465 54.840 0.019 0.000 0.749 175 L CB -0.361 41.698 42.059 0.000 0.000 0.901 175 L HN 0.123 nan 8.230 nan 0.000 0.433 176 L N -0.957 120.281 121.223 0.025 0.000 2.141 176 L HA -0.153 4.187 4.340 0.001 0.000 0.209 176 L C 2.534 179.444 176.870 0.066 0.000 1.094 176 L CA 1.187 56.046 54.840 0.032 0.000 0.763 176 L CB -0.729 41.337 42.059 0.012 0.000 0.908 176 L HN 0.252 nan 8.230 nan 0.000 0.437 177 T N -0.601 114.010 114.554 0.094 0.000 2.851 177 T HA 0.055 4.406 4.350 0.001 0.000 0.262 177 T C 0.989 175.861 174.700 0.287 0.000 1.043 177 T CA 1.134 63.342 62.100 0.180 0.000 1.140 177 T CB -0.014 68.963 68.868 0.182 0.000 0.872 177 T HN 0.320 nan 8.240 nan 0.000 0.446 178 A N 2.293 125.257 122.820 0.241 0.000 3.064 178 A HA 0.583 4.904 4.320 0.001 0.000 0.339 178 A C -2.773 174.901 177.584 0.149 0.000 1.078 178 A CA -1.487 50.718 52.037 0.280 0.000 0.869 178 A CB 0.176 19.372 19.000 0.327 0.000 1.067 178 A HN 0.151 nan 8.150 nan 0.000 0.480 179 P HA 0.005 nan 4.420 nan 0.000 0.263 179 P C -0.144 177.191 177.300 0.059 0.000 1.195 179 P CA 0.308 63.446 63.100 0.063 0.000 0.762 179 P CB 0.471 32.197 31.700 0.043 0.000 0.799 180 Q N 2.756 122.584 119.800 0.047 0.000 2.442 180 Q HA 0.189 4.530 4.340 0.001 0.000 0.244 180 Q C 0.987 177.005 176.000 0.030 0.000 1.302 180 Q CA 0.876 56.703 55.803 0.040 0.000 0.889 180 Q CB -0.669 28.087 28.738 0.030 0.000 1.578 180 Q HN 0.875 nan 8.270 nan 0.000 0.526 181 G N 2.951 111.770 108.800 0.031 0.000 2.188 181 G HA2 -0.136 3.825 3.960 0.001 0.000 0.112 181 G HA3 -0.136 3.825 3.960 0.001 0.000 0.112 181 G C -0.306 174.604 174.900 0.018 0.000 1.048 181 G CA -0.790 44.323 45.100 0.021 0.000 0.720 181 G HN 0.526 nan 8.290 nan 0.000 0.487 182 N N 0.558 119.273 118.700 0.024 0.000 2.751 182 N HA 0.191 4.932 4.740 0.001 0.000 0.238 182 N C 0.123 175.634 175.510 0.001 0.000 1.351 182 N CA -0.331 52.725 53.050 0.010 0.000 0.751 182 N CB 1.786 40.279 38.487 0.010 0.000 1.342 182 N HN 0.070 nan 8.380 nan 0.000 0.540 183 V N 0.933 120.848 119.914 0.001 0.000 1.959 183 V HA 0.005 4.125 4.120 0.001 0.000 0.242 183 V C 0.689 176.740 176.094 -0.071 0.000 1.613 183 V CA 0.258 62.557 62.300 -0.003 0.000 1.566 183 V CB -0.748 31.094 31.823 0.032 0.000 1.547 183 V HN 0.393 nan 8.190 nan 0.000 0.503 184 D N 2.975 123.281 120.400 -0.156 0.000 2.485 184 D HA 0.217 4.858 4.640 0.001 0.000 0.229 184 D C 0.860 176.883 176.300 -0.462 0.000 1.101 184 D CA -0.404 53.478 54.000 -0.198 0.000 0.906 184 D CB 1.343 42.068 40.800 -0.125 0.000 1.019 184 D HN 0.385 nan 8.370 nan 0.000 0.516 185 L N 2.880 123.862 121.223 -0.402 0.000 2.622 185 L HA -0.043 4.297 4.340 0.001 0.000 0.233 185 L C 2.125 178.792 176.870 -0.339 0.000 1.156 185 L CA -0.030 54.468 54.840 -0.571 0.000 0.866 185 L CB 0.109 42.059 42.059 -0.181 0.000 0.980 185 L HN 0.289 nan 8.230 nan 0.000 0.448 186 V N 0.501 120.279 119.914 -0.226 0.000 2.427 186 V HA -0.221 3.899 4.120 0.001 0.000 0.248 186 V C 2.276 178.318 176.094 -0.087 0.000 1.051 186 V CA 1.754 63.970 62.300 -0.141 0.000 1.048 186 V CB -0.626 31.148 31.823 -0.081 0.000 0.666 186 V HN 0.652 nan 8.190 nan 0.000 0.456 187 R N -1.026 119.429 120.500 -0.075 0.000 2.356 187 R HA 0.125 4.466 4.340 0.001 0.000 0.234 187 R C 0.314 176.766 176.300 0.254 0.000 0.929 187 R CA -0.037 56.098 56.100 0.058 0.000 1.084 187 R CB -0.254 30.085 30.300 0.065 0.000 1.105 187 R HN 0.286 nan 8.270 nan 0.000 0.515 188 F N 3.482 123.424 119.950 -0.013 0.000 2.669 188 F HA 0.120 4.647 4.527 0.001 0.000 0.353 188 F C 0.961 176.738 175.800 -0.039 0.000 1.192 188 F CA -1.052 56.943 58.000 -0.009 0.000 1.317 188 F CB -0.680 38.298 39.000 -0.036 0.000 1.652 188 F HN 0.018 nan 8.300 nan 0.000 0.608 189 T N -3.456 111.191 114.554 0.155 0.000 2.816 189 T HA 0.129 4.480 4.350 0.001 0.000 0.282 189 T C 1.318 176.057 174.700 0.066 0.000 0.993 189 T CA -0.501 61.639 62.100 0.066 0.000 0.994 189 T CB 1.643 70.543 68.868 0.054 0.000 1.025 189 T HN 0.476 nan 8.240 nan 0.000 0.529 190 E N -0.108 120.109 120.200 0.028 0.000 2.107 190 E HA -0.115 4.235 4.350 0.001 0.000 0.191 190 E C 1.966 178.653 176.600 0.144 0.000 0.982 190 E CA 0.465 56.900 56.400 0.058 0.000 0.809 190 E CB -0.004 29.702 29.700 0.010 0.000 0.756 190 E HN 0.565 nan 8.360 nan 0.000 0.459 191 K N 1.091 121.551 120.400 0.100 0.000 2.097 191 K HA -0.174 4.146 4.320 0.001 0.000 0.206 191 K C 2.170 178.836 176.600 0.111 0.000 1.049 191 K CA 1.035 57.382 56.287 0.100 0.000 0.933 191 K CB -0.110 32.430 32.500 0.067 0.000 0.717 191 K HN -0.044 nan 8.250 nan 0.000 0.442 192 R N -0.027 120.540 120.500 0.112 0.000 2.090 192 R HA -0.116 4.225 4.340 0.001 0.000 0.228 192 R C 2.204 178.576 176.300 0.119 0.000 1.110 192 R CA 1.310 57.470 56.100 0.101 0.000 0.973 192 R CB -1.114 29.248 30.300 0.104 0.000 0.869 192 R HN 0.266 nan 8.270 nan 0.000 0.440 193 Y N 1.152 121.470 120.300 0.030 0.000 2.165 193 Y HA -0.192 4.358 4.550 0.001 0.000 0.286 193 Y C 1.571 177.513 175.900 0.070 0.000 1.155 193 Y CA 2.135 60.252 58.100 0.029 0.000 1.164 193 Y CB 0.000 38.477 38.460 0.028 0.000 0.978 193 Y HN 0.039 nan 8.280 nan 0.000 0.513 194 K N -0.578 119.895 120.400 0.123 0.000 2.097 194 K HA -0.111 4.210 4.320 0.001 0.000 0.205 194 K C 2.247 178.864 176.600 0.028 0.000 1.050 194 K CA 1.414 57.730 56.287 0.049 0.000 0.938 194 K CB -0.187 32.404 32.500 0.151 0.000 0.718 194 K HN 0.191 nan 8.250 nan 0.000 0.442 195 S N 1.206 116.949 115.700 0.072 0.000 2.383 195 S HA -0.061 4.410 4.470 0.001 0.000 0.227 195 S C 1.923 176.607 174.600 0.140 0.000 1.026 195 S CA 0.908 59.193 58.200 0.140 0.000 0.981 195 S CB -0.164 63.089 63.200 0.089 0.000 0.818 195 S HN 0.198 nan 8.310 nan 0.000 0.472 196 I N 1.025 121.598 120.570 0.005 0.000 2.133 196 I HA -0.137 4.034 4.170 0.001 0.000 0.238 196 I C 2.192 178.288 176.117 -0.035 0.000 1.074 196 I CA 0.959 62.241 61.300 -0.031 0.000 1.342 196 I CB -0.594 37.349 38.000 -0.094 0.000 1.053 196 I HN 0.131 nan 8.210 nan 0.000 0.404 197 V N 1.226 121.038 119.914 -0.170 0.000 2.380 197 V HA -0.346 3.774 4.120 0.001 0.000 0.251 197 V C 2.530 178.632 176.094 0.014 0.000 1.063 197 V CA 2.047 64.268 62.300 -0.132 0.000 1.055 197 V CB -0.817 30.838 31.823 -0.279 0.000 0.657 197 V HN 0.433 nan 8.190 nan 0.000 0.455 198 K N -0.781 119.641 120.400 0.036 0.000 1.985 198 K HA -0.204 4.116 4.320 0.001 0.000 0.210 198 K C 2.243 178.847 176.600 0.007 0.000 1.047 198 K CA 2.124 58.424 56.287 0.022 0.000 0.932 198 K CB -0.331 32.154 32.500 -0.025 0.000 0.716 198 K HN 0.472 nan 8.250 nan 0.000 0.439 199 Y N 0.732 121.048 120.300 0.027 0.000 2.220 199 Y HA -0.079 4.472 4.550 0.001 0.000 0.291 199 Y C 2.444 178.348 175.900 0.007 0.000 1.129 199 Y CA 1.431 59.528 58.100 -0.005 0.000 1.161 199 Y CB -0.079 38.325 38.460 -0.092 0.000 0.997 199 Y HN 0.079 nan 8.280 nan 0.000 0.522 200 K N -1.087 119.397 120.400 0.141 0.000 2.228 200 K HA -0.071 4.250 4.320 0.001 0.000 0.202 200 K C 1.140 177.827 176.600 0.146 0.000 1.051 200 K CA 1.689 58.006 56.287 0.049 0.000 0.960 200 K CB 0.122 32.618 32.500 -0.005 0.000 0.743 200 K HN 0.241 nan 8.250 nan 0.000 0.458 201 T N -1.012 113.652 114.554 0.184 0.000 3.280 201 T HA 0.194 4.544 4.350 0.001 0.000 0.256 201 T C 1.549 176.331 174.700 0.138 0.000 0.995 201 T CA 0.314 62.538 62.100 0.206 0.000 1.144 201 T CB -0.114 68.865 68.868 0.185 0.000 1.140 201 T HN 0.196 nan 8.240 nan 0.000 0.423 202 A N 1.453 124.386 122.820 0.189 0.000 1.884 202 A HA -0.126 4.195 4.320 0.001 0.000 0.219 202 A C 1.939 179.651 177.584 0.213 0.000 1.197 202 A CA 1.953 54.132 52.037 0.237 0.000 0.637 202 A CB -1.171 17.925 19.000 0.160 0.000 0.827 202 A HN 0.435 nan 8.150 nan 0.000 0.450 203 F N -0.219 119.789 119.950 0.097 0.000 2.025 203 F HA -0.273 4.254 4.527 0.001 0.000 0.297 203 F C 2.399 178.317 175.800 0.197 0.000 1.132 203 F CA 2.539 60.630 58.000 0.152 0.000 1.191 203 F CB -0.692 38.374 39.000 0.109 0.000 0.963 203 F HN 0.490 nan 8.300 nan 0.000 0.481 204 Y N -0.974 119.499 120.300 0.288 0.000 2.457 204 Y HA 0.108 4.658 4.550 0.001 0.000 0.292 204 Y C 2.004 177.885 175.900 -0.032 0.000 1.125 204 Y CA 0.986 59.183 58.100 0.161 0.000 1.254 204 Y CB -1.159 37.490 38.460 0.316 0.000 1.012 204 Y HN -0.023 nan 8.280 nan 0.000 0.555 205 S N -0.185 114.962 115.700 -0.922 0.000 2.406 205 S HA 0.066 4.537 4.470 0.001 0.000 0.224 205 S C 1.143 175.119 174.600 -1.041 0.000 1.030 205 S CA 1.261 58.777 58.200 -1.139 0.000 0.958 205 S CB -0.305 62.186 63.200 -1.182 0.000 0.811 205 S HN 0.523 nan 8.310 nan 0.000 0.489 206 F N -1.583 118.192 119.950 -0.292 0.000 2.577 206 F HA 0.317 4.845 4.527 0.001 0.000 0.276 206 F C 1.890 177.592 175.800 -0.163 0.000 1.032 206 F CA -0.348 57.530 58.000 -0.203 0.000 1.297 206 F CB -0.395 38.524 39.000 -0.134 0.000 1.061 206 F HN 0.086 nan 8.300 nan 0.000 0.680 207 Y N 1.115 121.324 120.300 -0.153 0.000 2.153 207 Y HA -0.126 4.424 4.550 0.001 0.000 0.289 207 Y C 2.275 177.992 175.900 -0.305 0.000 1.127 207 Y CA 1.287 59.221 58.100 -0.277 0.000 1.131 207 Y CB -0.775 37.362 38.460 -0.539 0.000 0.995 207 Y HN 0.033 nan 8.280 nan 0.000 0.505 208 L N 1.327 122.191 121.223 -0.598 0.000 2.013 208 L HA -0.120 4.221 4.340 0.001 0.000 0.212 208 L C -0.943 175.668 176.870 -0.432 0.000 1.073 208 L CA 2.247 56.758 54.840 -0.548 0.000 0.753 208 L CB -1.830 40.071 42.059 -0.264 0.000 0.890 208 L HN 0.111 nan 8.230 nan 0.000 0.432 209 P HA -0.152 nan 4.420 nan 0.000 0.215 209 P C 2.008 179.161 177.300 -0.246 0.000 1.157 209 P CA 1.391 64.347 63.100 -0.240 0.000 0.863 209 P CB -0.047 31.513 31.700 -0.234 0.000 0.787 210 I N -0.335 120.060 120.570 -0.292 0.000 2.193 210 I HA -0.147 4.024 4.170 0.001 0.000 0.240 210 I C 2.299 178.215 176.117 -0.336 0.000 1.084 210 I CA 1.500 62.625 61.300 -0.291 0.000 1.365 210 I CB -1.921 35.910 38.000 -0.282 0.000 1.064 210 I HN -0.106 nan 8.210 nan 0.000 0.410 211 A N 1.185 123.695 122.820 -0.516 0.000 1.903 211 A HA -0.278 4.043 4.320 0.001 0.000 0.219 211 A C 2.582 180.061 177.584 -0.175 0.000 1.191 211 A CA 2.760 54.522 52.037 -0.459 0.000 0.638 211 A CB -1.027 17.422 19.000 -0.918 0.000 0.823 211 A HN 0.453 nan 8.150 nan 0.000 0.451 212 A N -0.292 122.440 122.820 -0.146 0.000 1.859 212 A HA 0.061 4.382 4.320 0.001 0.000 0.217 212 A C 2.597 180.172 177.584 -0.015 0.000 1.198 212 A CA 2.791 54.834 52.037 0.011 0.000 0.629 212 A CB -1.328 17.656 19.000 -0.027 0.000 0.830 212 A HN 1.321 nan 8.150 nan 0.000 0.446 213 A N -0.799 121.976 122.820 -0.075 0.000 1.917 213 A HA -0.217 4.104 4.320 0.001 0.000 0.219 213 A C 2.290 179.834 177.584 -0.066 0.000 1.182 213 A CA 2.172 54.182 52.037 -0.045 0.000 0.633 213 A CB -0.619 18.345 19.000 -0.060 0.000 0.819 213 A HN 0.571 nan 8.150 nan 0.000 0.448 214 M N -2.188 117.320 119.600 -0.152 0.000 2.080 214 M HA -0.191 4.289 4.480 0.001 0.000 0.260 214 M C 2.179 178.422 176.300 -0.095 0.000 1.068 214 M CA 1.801 56.984 55.300 -0.196 0.000 1.109 214 M CB -0.581 31.764 32.600 -0.424 0.000 1.342 214 M HN 0.529 nan 8.290 nan 0.000 0.405 215 Y N -0.007 120.313 120.300 0.033 0.000 2.224 215 Y HA -0.167 4.383 4.550 0.001 0.000 0.289 215 Y C 2.306 178.110 175.900 -0.161 0.000 1.146 215 Y CA 1.416 59.533 58.100 0.028 0.000 1.182 215 Y CB -0.687 37.793 38.460 0.033 0.000 0.983 215 Y HN 0.229 nan 8.280 nan 0.000 0.524 216 M N -1.196 118.269 119.600 -0.225 0.000 2.374 216 M HA -0.098 4.383 4.480 0.001 0.000 0.264 216 M C 1.990 178.285 176.300 -0.009 0.000 1.067 216 M CA 1.343 56.341 55.300 -0.503 0.000 1.103 216 M CB -0.148 32.229 32.600 -0.371 0.000 1.402 216 M HN 0.239 nan 8.290 nan 0.000 0.444 217 A N -0.520 122.321 122.820 0.034 0.000 2.275 217 A HA 0.444 4.764 4.320 0.001 0.000 0.212 217 A C 1.704 179.333 177.584 0.075 0.000 1.201 217 A CA 0.703 52.767 52.037 0.046 0.000 0.843 217 A CB -0.497 18.490 19.000 -0.022 0.000 0.873 217 A HN 0.602 nan 8.150 nan 0.000 0.492 218 G N -0.515 108.366 108.800 0.134 0.000 2.195 218 G HA2 -0.228 3.733 3.960 0.001 0.000 0.246 218 G HA3 -0.228 3.733 3.960 0.001 0.000 0.246 218 G C 0.219 175.202 174.900 0.138 0.000 0.984 218 G CA 0.165 45.363 45.100 0.163 0.000 0.633 218 G HN 0.542 nan 8.290 nan 0.000 0.525 219 I N 2.898 123.515 120.570 0.079 0.000 2.278 219 I HA 0.216 4.387 4.170 0.001 0.000 0.300 219 I C 0.902 177.083 176.117 0.107 0.000 1.174 219 I CA 0.414 61.739 61.300 0.042 0.000 1.347 219 I CB 0.325 38.284 38.000 -0.069 0.000 1.473 219 I HN 0.288 nan 8.210 nan 0.000 0.595 220 D N 3.543 124.070 120.400 0.211 0.000 2.433 220 D HA 0.036 4.677 4.640 0.001 0.000 0.211 220 D C 0.901 177.370 176.300 0.281 0.000 1.114 220 D CA -0.191 53.999 54.000 0.316 0.000 0.837 220 D CB 0.379 41.430 40.800 0.419 0.000 0.984 220 D HN 0.419 nan 8.370 nan 0.000 0.505 221 G N 1.817 110.751 108.800 0.224 0.000 2.254 221 G HA2 -0.081 3.879 3.960 0.001 0.000 0.253 221 G HA3 -0.081 3.879 3.960 0.001 0.000 0.253 221 G C 0.759 175.790 174.900 0.219 0.000 1.246 221 G CA -0.093 45.114 45.100 0.179 0.000 0.946 221 G HN 0.203 nan 8.290 nan 0.000 0.474 222 E N 2.065 122.364 120.200 0.165 0.000 2.070 222 E HA -0.270 4.081 4.350 0.001 0.000 0.197 222 E C 2.227 178.917 176.600 0.150 0.000 1.004 222 E CA 1.633 58.124 56.400 0.152 0.000 0.805 222 E CB 0.036 29.800 29.700 0.107 0.000 0.744 222 E HN 0.445 nan 8.360 nan 0.000 0.451 223 K N 1.025 121.493 120.400 0.114 0.000 2.063 223 K HA -0.196 4.124 4.320 0.001 0.000 0.208 223 K C 1.766 178.426 176.600 0.099 0.000 1.048 223 K CA 2.124 58.467 56.287 0.094 0.000 0.928 223 K CB -0.189 32.356 32.500 0.075 0.000 0.713 223 K HN 0.290 nan 8.250 nan 0.000 0.442 224 E N -0.785 119.475 120.200 0.100 0.000 2.085 224 E HA -0.212 4.138 4.350 0.001 0.000 0.194 224 E C 2.143 178.768 176.600 0.042 0.000 0.994 224 E CA 1.236 57.671 56.400 0.059 0.000 0.801 224 E CB -0.316 29.401 29.700 0.028 0.000 0.743 224 E HN 0.474 nan 8.360 nan 0.000 0.453 225 H N -0.020 119.080 119.070 0.051 0.000 2.423 225 H HA 0.031 4.587 4.556 0.001 0.000 0.297 225 H C 2.153 177.509 175.328 0.047 0.000 1.075 225 H CA 1.166 57.266 56.048 0.087 0.000 1.342 225 H CB 0.099 29.925 29.762 0.107 0.000 1.395 225 H HN 0.195 nan 8.280 nan 0.000 0.530 226 A N 1.248 124.147 122.820 0.132 0.000 1.969 226 A HA -0.160 4.160 4.320 0.001 0.000 0.218 226 A C 2.173 179.736 177.584 -0.035 0.000 1.169 226 A CA 1.307 53.361 52.037 0.029 0.000 0.635 226 A CB -0.118 18.907 19.000 0.041 0.000 0.810 226 A HN 0.391 nan 8.150 nan 0.000 0.445 227 N N 0.398 119.098 118.700 0.001 0.000 2.207 227 N HA -0.019 4.722 4.740 0.001 0.000 0.182 227 N C 1.960 177.414 175.510 -0.093 0.000 1.020 227 N CA 1.382 54.398 53.050 -0.058 0.000 0.858 227 N CB -0.597 37.956 38.487 0.110 0.000 0.991 227 N HN 0.424 nan 8.380 nan 0.000 0.427 228 A N 1.778 124.618 122.820 0.032 0.000 1.883 228 A HA -0.185 4.136 4.320 0.001 0.000 0.217 228 A C 2.179 179.844 177.584 0.135 0.000 1.186 228 A CA 1.611 53.754 52.037 0.176 0.000 0.624 228 A CB -0.540 18.595 19.000 0.226 0.000 0.822 228 A HN 0.290 nan 8.150 nan 0.000 0.444 229 K N -0.288 120.124 120.400 0.019 0.000 2.097 229 K HA -0.207 4.113 4.320 0.001 0.000 0.206 229 K C 2.090 178.604 176.600 -0.143 0.000 1.049 229 K CA 1.814 58.002 56.287 -0.164 0.000 0.933 229 K CB -0.155 32.050 32.500 -0.491 0.000 0.717 229 K HN 0.394 nan 8.250 nan 0.000 0.442 230 K N 0.811 121.095 120.400 -0.193 0.000 2.009 230 K HA -0.113 4.208 4.320 0.001 0.000 0.210 230 K C 1.975 178.424 176.600 -0.253 0.000 1.049 230 K CA 1.769 57.893 56.287 -0.272 0.000 0.929 230 K CB -0.102 32.099 32.500 -0.498 0.000 0.714 230 K HN 0.134 nan 8.250 nan 0.000 0.440 231 I N 0.679 121.088 120.570 -0.268 0.000 2.113 231 I HA -0.314 3.856 4.170 0.001 0.000 0.238 231 I C 2.183 178.245 176.117 -0.091 0.000 1.070 231 I CA 1.273 62.426 61.300 -0.246 0.000 1.332 231 I CB -0.366 37.394 38.000 -0.400 0.000 1.044 231 I HN 0.176 nan 8.210 nan 0.000 0.402 232 L N 0.365 121.615 121.223 0.046 0.000 2.081 232 L HA -0.249 4.091 4.340 0.001 0.000 0.212 232 L C 2.511 179.375 176.870 -0.011 0.000 1.080 232 L CA 1.358 56.251 54.840 0.088 0.000 0.754 232 L CB -0.535 41.654 42.059 0.217 0.000 0.893 232 L HN 0.329 nan 8.230 nan 0.000 0.433 233 L N -0.947 120.264 121.223 -0.021 0.000 2.291 233 L HA -0.124 4.216 4.340 0.001 0.000 0.214 233 L C 2.597 179.451 176.870 -0.026 0.000 1.120 233 L CA 0.588 55.419 54.840 -0.015 0.000 0.799 233 L CB -0.425 41.619 42.059 -0.024 0.000 0.925 233 L HN 0.290 nan 8.230 nan 0.000 0.446 234 E N 0.213 120.383 120.200 -0.049 0.000 2.072 234 E HA -0.139 4.211 4.350 0.001 0.000 0.190 234 E C 2.259 178.855 176.600 -0.006 0.000 0.982 234 E CA 1.121 57.517 56.400 -0.007 0.000 0.803 234 E CB 0.002 29.662 29.700 -0.068 0.000 0.755 234 E HN 0.476 nan 8.360 nan 0.000 0.453 235 M N -0.524 119.001 119.600 -0.124 0.000 2.132 235 M HA -0.075 4.406 4.480 0.001 0.000 0.263 235 M C 2.316 178.353 176.300 -0.440 0.000 1.065 235 M CA 1.583 56.746 55.300 -0.228 0.000 1.122 235 M CB -0.524 31.846 32.600 -0.384 0.000 1.365 235 M HN 0.090 nan 8.290 nan 0.000 0.411 236 G N 0.121 108.581 108.800 -0.567 0.000 2.446 236 G HA2 -0.265 3.695 3.960 0.001 0.000 0.217 236 G HA3 -0.265 3.695 3.960 0.001 0.000 0.217 236 G C 1.335 176.268 174.900 0.055 0.000 1.168 236 G CA 1.183 46.117 45.100 -0.276 0.000 0.771 236 G HN 0.554 nan 8.290 nan 0.000 0.551 237 E N -0.622 119.615 120.200 0.062 0.000 2.110 237 E HA -0.151 4.200 4.350 0.001 0.000 0.193 237 E C 2.036 178.734 176.600 0.164 0.000 0.988 237 E CA 0.895 57.368 56.400 0.121 0.000 0.804 237 E CB -0.247 29.545 29.700 0.153 0.000 0.745 237 E HN 0.436 nan 8.360 nan 0.000 0.458 238 F N 0.285 120.280 119.950 0.074 0.000 2.163 238 F HA -0.083 4.444 4.527 0.001 0.000 0.297 238 F C 1.795 177.601 175.800 0.011 0.000 1.094 238 F CA 1.092 59.144 58.000 0.086 0.000 1.290 238 F CB -0.609 38.362 39.000 -0.049 0.000 1.017 238 F HN 0.096 nan 8.300 nan 0.000 0.483 239 F N 1.536 121.261 119.950 -0.374 0.000 2.091 239 F HA -0.279 4.248 4.527 0.001 0.000 0.299 239 F C 2.546 178.186 175.800 -0.266 0.000 1.103 239 F CA 2.423 60.212 58.000 -0.350 0.000 1.228 239 F CB -0.905 38.083 39.000 -0.020 0.000 0.984 239 F HN 0.141 nan 8.300 nan 0.000 0.477 240 Q N 0.865 120.579 119.800 -0.144 0.000 2.084 240 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 240 Q C 2.125 178.007 176.000 -0.197 0.000 0.978 240 Q CA 2.249 57.952 55.803 -0.168 0.000 0.844 240 Q CB -0.614 28.141 28.738 0.028 0.000 0.898 240 Q HN 0.657 nan 8.270 nan 0.000 0.426 241 I N 0.171 120.612 120.570 -0.215 0.000 2.361 241 I HA -0.270 3.900 4.170 0.001 0.000 0.251 241 I C 2.474 178.372 176.117 -0.365 0.000 1.133 241 I CA 1.414 62.511 61.300 -0.337 0.000 1.413 241 I CB -0.310 37.270 38.000 -0.700 0.000 1.073 241 I HN 0.400 nan 8.210 nan 0.000 0.424 242 Q N 0.617 120.102 119.800 -0.525 0.000 2.230 242 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 242 Q C 1.657 177.437 176.000 -0.367 0.000 0.963 242 Q CA 1.514 57.053 55.803 -0.442 0.000 0.866 242 Q CB 0.114 28.431 28.738 -0.701 0.000 0.931 242 Q HN 0.392 nan 8.270 nan 0.000 0.452 243 D N 0.324 120.454 120.400 -0.451 0.000 2.149 243 D HA -0.148 4.493 4.640 0.001 0.000 0.201 243 D C 1.187 177.381 176.300 -0.177 0.000 0.972 243 D CA 1.311 55.093 54.000 -0.362 0.000 0.835 243 D CB 0.098 40.608 40.800 -0.484 0.000 0.966 243 D HN 0.259 nan 8.370 nan 0.000 0.476 244 D N -0.907 119.432 120.400 -0.102 0.000 2.123 244 D HA -0.155 4.485 4.640 0.001 0.000 0.200 244 D C 1.698 177.995 176.300 -0.004 0.000 0.976 244 D CA 0.599 54.599 54.000 -0.001 0.000 0.831 244 D CB -0.489 40.380 40.800 0.116 0.000 0.974 244 D HN 0.317 nan 8.370 nan 0.000 0.469 245 Y N 1.829 122.020 120.300 -0.181 0.000 2.036 245 Y HA -0.198 4.352 4.550 0.001 0.000 0.273 245 Y C 2.331 178.137 175.900 -0.156 0.000 1.135 245 Y CA 1.464 59.431 58.100 -0.223 0.000 1.106 245 Y CB -0.658 37.307 38.460 -0.825 0.000 0.976 245 Y HN -0.151 nan 8.280 nan 0.000 0.483 246 L N 0.534 121.704 121.223 -0.089 0.000 2.151 246 L HA -0.317 4.023 4.340 0.001 0.000 0.215 246 L C 2.405 179.188 176.870 -0.145 0.000 1.084 246 L CA 1.764 56.546 54.840 -0.096 0.000 0.764 246 L CB -0.740 41.288 42.059 -0.051 0.000 0.891 246 L HN 0.470 nan 8.230 nan 0.000 0.435 247 D N 0.138 120.451 120.400 -0.145 0.000 2.178 247 D HA -0.200 4.441 4.640 0.001 0.000 0.201 247 D C 2.002 178.188 176.300 -0.189 0.000 0.980 247 D CA 1.267 55.189 54.000 -0.131 0.000 0.842 247 D CB 0.368 41.112 40.800 -0.092 0.000 0.948 247 D HN 0.296 nan 8.370 nan 0.000 0.472 248 L N -1.314 119.725 121.223 -0.306 0.000 2.467 248 L HA 0.216 4.556 4.340 0.001 0.000 0.213 248 L C 1.014 177.494 176.870 -0.650 0.000 1.053 248 L CA 0.728 55.273 54.840 -0.491 0.000 0.847 248 L CB -0.050 41.627 42.059 -0.636 0.000 1.075 248 L HN -0.184 nan 8.230 nan 0.000 0.479 249 F N -0.103 119.607 119.950 -0.399 0.000 2.653 249 F HA 0.505 5.032 4.527 0.001 0.000 0.304 249 F C 1.423 177.077 175.800 -0.243 0.000 1.092 249 F CA -0.287 57.483 58.000 -0.383 0.000 1.279 249 F CB -0.464 38.112 39.000 -0.707 0.000 1.044 249 F HN 0.050 nan 8.300 nan 0.000 0.564 250 G N -0.391 108.365 108.800 -0.073 0.000 2.588 250 G HA2 0.284 4.245 3.960 0.001 0.000 0.281 250 G HA3 0.284 4.245 3.960 0.001 0.000 0.281 250 G C -1.330 173.569 174.900 -0.001 0.000 1.236 250 G CA -0.218 44.875 45.100 -0.010 0.000 0.969 250 G HN 0.088 nan 8.290 nan 0.000 0.504 251 D N -0.770 119.638 120.400 0.013 0.000 2.453 251 D HA 0.409 5.050 4.640 0.001 0.000 0.238 251 D C -1.651 174.650 176.300 0.001 0.000 1.088 251 D CA -2.063 51.944 54.000 0.011 0.000 0.854 251 D CB 2.040 42.855 40.800 0.026 0.000 1.076 251 D HN -0.065 nan 8.370 nan 0.000 0.533 252 P HA -0.221 nan 4.420 nan 0.000 0.216 252 P C 1.302 178.600 177.300 -0.003 0.000 1.154 252 P CA 1.557 64.650 63.100 -0.011 0.000 0.865 252 P CB 0.119 31.810 31.700 -0.016 0.000 0.789 253 S N -2.064 113.637 115.700 0.002 0.000 2.442 253 S HA -0.098 4.372 4.470 0.001 0.000 0.236 253 S C 1.781 176.387 174.600 0.009 0.000 1.007 253 S CA 1.359 59.563 58.200 0.006 0.000 0.965 253 S CB -1.343 61.861 63.200 0.008 0.000 0.773 253 S HN -0.006 nan 8.310 nan 0.000 0.504 254 V N 2.148 122.069 119.914 0.011 0.000 2.599 254 V HA -0.030 4.090 4.120 0.001 0.000 0.237 254 V C 3.050 179.152 176.094 0.012 0.000 1.081 254 V CA 1.581 63.891 62.300 0.016 0.000 1.107 254 V CB -1.046 30.791 31.823 0.024 0.000 0.808 254 V HN 0.748 nan 8.190 nan 0.000 0.486 255 T N -1.173 113.386 114.554 0.008 0.000 2.881 255 T HA 0.006 4.356 4.350 0.001 0.000 0.270 255 T C 1.654 176.352 174.700 -0.003 0.000 1.068 255 T CA 1.431 63.532 62.100 0.001 0.000 1.131 255 T CB -0.382 68.480 68.868 -0.010 0.000 0.871 255 T HN 1.216 nan 8.240 nan 0.000 0.479 256 G N 1.184 109.983 108.800 -0.003 0.000 2.143 256 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 256 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 256 G C -0.122 174.773 174.900 -0.008 0.000 0.991 256 G CA 0.415 45.513 45.100 -0.004 0.000 0.689 256 G HN 0.767 nan 8.290 nan 0.000 0.522 257 K N -0.642 119.750 120.400 -0.013 0.000 2.469 257 K HA 0.673 4.994 4.320 0.001 0.000 0.254 257 K C -0.441 176.144 176.600 -0.025 0.000 0.939 257 K CA -1.024 55.253 56.287 -0.017 0.000 0.812 257 K CB 2.237 34.725 32.500 -0.020 0.000 1.301 257 K HN 0.097 nan 8.250 nan 0.000 0.433 258 I N 2.008 122.563 120.570 -0.026 0.000 2.330 258 I HA 0.199 4.369 4.170 0.001 0.000 0.289 258 I C 0.686 176.777 176.117 -0.044 0.000 1.001 258 I CA -0.516 60.763 61.300 -0.035 0.000 1.193 258 I CB 1.490 39.473 38.000 -0.028 0.000 1.345 258 I HN 0.708 nan 8.210 nan 0.000 0.461 259 G N 3.369 112.131 108.800 -0.063 0.000 2.441 259 G HA2 0.333 4.293 3.960 0.001 0.000 0.243 259 G HA3 0.333 4.293 3.960 0.001 0.000 0.243 259 G C 0.505 175.360 174.900 -0.075 0.000 1.281 259 G CA 0.019 45.074 45.100 -0.076 0.000 0.854 259 G HN 0.755 nan 8.290 nan 0.000 0.560 260 T N -1.215 113.299 114.554 -0.067 0.000 3.684 260 T HA 0.145 4.495 4.350 0.001 0.000 0.317 260 T C 0.518 175.174 174.700 -0.073 0.000 0.922 260 T CA -0.169 61.889 62.100 -0.070 0.000 0.999 260 T CB 0.386 69.223 68.868 -0.051 0.000 1.204 260 T HN 0.295 nan 8.240 nan 0.000 0.534 261 D N 1.851 122.214 120.400 -0.062 0.000 2.117 261 D HA 0.062 4.702 4.640 0.001 0.000 0.197 261 D C 1.802 178.047 176.300 -0.091 0.000 0.987 261 D CA 1.047 55.026 54.000 -0.035 0.000 0.829 261 D CB -0.131 40.678 40.800 0.014 0.000 0.961 261 D HN 0.493 nan 8.370 nan 0.000 0.460 262 I N 0.223 120.715 120.570 -0.130 0.000 2.179 262 I HA -0.301 3.870 4.170 0.001 0.000 0.242 262 I C 2.169 177.999 176.117 -0.479 0.000 1.088 262 I CA 1.073 62.178 61.300 -0.325 0.000 1.357 262 I CB -0.156 37.737 38.000 -0.177 0.000 1.051 262 I HN -0.003 nan 8.210 nan 0.000 0.409 263 Q N 0.687 120.332 119.800 -0.258 0.000 1.993 263 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 263 Q C 1.665 177.554 176.000 -0.186 0.000 0.984 263 Q CA 1.474 57.154 55.803 -0.205 0.000 0.837 263 Q CB -0.333 28.331 28.738 -0.123 0.000 0.902 263 Q HN 0.351 nan 8.270 nan 0.000 0.423 264 D N 0.430 120.751 120.400 -0.130 0.000 2.411 264 D HA -0.130 4.510 4.640 0.001 0.000 0.226 264 D C -0.367 175.894 176.300 -0.066 0.000 0.988 264 D CA 0.484 54.441 54.000 -0.072 0.000 0.938 264 D CB -0.607 40.173 40.800 -0.033 0.000 0.883 264 D HN 0.406 nan 8.370 nan 0.000 0.525 265 N N 0.408 118.998 118.700 -0.184 0.000 2.714 265 N HA -0.176 4.564 4.740 0.001 0.000 0.253 265 N C -0.577 175.036 175.510 0.172 0.000 1.024 265 N CA 0.247 53.226 53.050 -0.117 0.000 0.726 265 N CB -0.108 38.382 38.487 0.006 0.000 0.908 265 N HN -0.003 nan 8.380 nan 0.000 0.542 266 K N 0.170 120.643 120.400 0.121 0.000 2.090 266 K HA 0.208 4.529 4.320 0.001 0.000 0.250 266 K C 0.272 176.893 176.600 0.035 0.000 1.004 266 K CA -0.437 55.914 56.287 0.106 0.000 0.919 266 K CB 1.188 33.721 32.500 0.054 0.000 1.045 266 K HN 0.292 nan 8.250 nan 0.000 0.471 267 C N 2.509 121.640 119.300 -0.283 0.000 3.057 267 C HA 0.152 4.613 4.460 0.001 0.000 0.563 267 C C 1.007 175.868 174.990 -0.214 0.000 1.129 267 C CA -0.277 58.271 59.018 -0.783 0.000 1.284 267 C CB -1.984 25.222 27.740 -0.890 0.000 1.532 267 C HN 0.657 nan 8.230 nan 0.000 0.631 268 S N 1.258 116.921 115.700 -0.062 0.000 2.576 268 S HA 0.045 4.515 4.470 0.001 0.000 0.272 268 S C 0.742 175.251 174.600 -0.151 0.000 1.352 268 S CA -0.141 58.081 58.200 0.035 0.000 1.021 268 S CB 0.328 63.593 63.200 0.109 0.000 0.887 268 S HN 0.887 nan 8.310 nan 0.000 0.542 269 W N 3.911 124.977 121.300 -0.391 0.000 2.381 269 W HA -0.068 4.592 4.660 0.001 0.000 0.301 269 W C 1.606 177.868 176.519 -0.428 0.000 1.205 269 W CA 1.297 58.201 57.345 -0.736 0.000 1.285 269 W CB -0.545 28.600 29.460 -0.525 0.000 1.133 269 W HN 0.724 nan 8.180 nan 0.000 0.521 270 L N -0.255 120.871 121.223 -0.161 0.000 1.956 270 L HA -0.299 4.042 4.340 0.001 0.000 0.216 270 L C 2.473 178.936 176.870 -0.679 0.000 1.073 270 L CA 1.806 56.378 54.840 -0.447 0.000 0.762 270 L CB -1.806 40.096 42.059 -0.261 0.000 0.889 270 L HN -0.081 nan 8.230 nan 0.000 0.433 271 V N -0.466 119.232 119.914 -0.360 0.000 2.568 271 V HA -0.218 3.903 4.120 0.001 0.000 0.253 271 V C 2.308 178.234 176.094 -0.280 0.000 1.072 271 V CA 1.515 63.681 62.300 -0.223 0.000 1.084 271 V CB 0.153 31.905 31.823 -0.119 0.000 0.676 271 V HN 0.242 nan 8.190 nan 0.000 0.469 272 V N -0.326 119.353 119.914 -0.392 0.000 2.453 272 V HA -0.178 3.943 4.120 0.001 0.000 0.247 272 V C 2.547 178.370 176.094 -0.451 0.000 1.048 272 V CA 1.908 63.984 62.300 -0.374 0.000 1.049 272 V CB -0.480 31.046 31.823 -0.495 0.000 0.672 272 V HN 0.538 nan 8.190 nan 0.000 0.457 273 Q N -1.141 118.247 119.800 -0.687 0.000 2.096 273 Q HA -0.153 4.188 4.340 0.001 0.000 0.197 273 Q C 2.449 178.201 176.000 -0.414 0.000 0.964 273 Q CA 1.755 57.167 55.803 -0.651 0.000 0.838 273 Q CB -1.203 26.931 28.738 -1.006 0.000 0.906 273 Q HN 0.687 nan 8.270 nan 0.000 0.444 274 C N 0.804 119.851 119.300 -0.423 0.000 2.403 274 C HA -0.108 4.352 4.460 0.001 0.000 0.279 274 C C 2.644 177.557 174.990 -0.127 0.000 1.269 274 C CA 0.590 59.470 59.018 -0.231 0.000 1.774 274 C CB -1.102 26.549 27.740 -0.149 0.000 1.993 274 C HN 0.428 nan 8.230 nan 0.000 0.496 275 L N 0.001 121.125 121.223 -0.163 0.000 2.179 275 L HA -0.108 4.233 4.340 0.001 0.000 0.208 275 L C 2.858 179.635 176.870 -0.155 0.000 1.096 275 L CA 1.268 56.018 54.840 -0.150 0.000 0.779 275 L CB -0.715 41.247 42.059 -0.161 0.000 0.922 275 L HN 0.477 nan 8.230 nan 0.000 0.443 276 Q N 0.516 120.219 119.800 -0.163 0.000 1.941 276 Q HA -0.111 4.229 4.340 0.001 0.000 0.201 276 Q C 0.947 176.886 176.000 -0.101 0.000 0.982 276 Q CA 1.075 56.799 55.803 -0.132 0.000 0.839 276 Q CB -0.117 28.537 28.738 -0.141 0.000 0.904 276 Q HN 0.409 nan 8.270 nan 0.000 0.427 277 R N 1.011 121.450 120.500 -0.101 0.000 4.559 277 R HA 0.321 4.662 4.340 0.001 0.000 0.177 277 R C -0.756 175.520 176.300 -0.041 0.000 1.875 277 R CA -0.214 55.848 56.100 -0.064 0.000 1.509 277 R CB -0.131 30.131 30.300 -0.064 0.000 1.395 277 R HN 0.096 nan 8.270 nan 0.000 0.830 278 A N 0.369 123.166 122.820 -0.038 0.000 2.515 278 A HA 0.560 4.880 4.320 0.001 0.000 0.298 278 A C -0.209 177.376 177.584 0.002 0.000 1.059 278 A CA -0.798 51.235 52.037 -0.007 0.000 0.698 278 A CB 1.596 20.596 19.000 0.000 0.000 1.289 278 A HN 0.306 nan 8.150 nan 0.000 0.404 279 T N -0.702 113.870 114.554 0.029 0.000 2.940 279 T HA 0.625 4.975 4.350 0.001 0.000 0.288 279 T C -2.206 172.536 174.700 0.070 0.000 1.033 279 T CA -1.920 60.200 62.100 0.034 0.000 1.033 279 T CB 1.434 70.318 68.868 0.027 0.000 1.079 279 T HN 0.189 nan 8.240 nan 0.000 0.496 280 P HA -0.252 nan 4.420 nan 0.000 0.219 280 P C 1.596 178.947 177.300 0.085 0.000 1.151 280 P CA 1.391 64.553 63.100 0.103 0.000 0.850 280 P CB 0.093 31.831 31.700 0.063 0.000 0.784 281 E N -0.662 119.571 120.200 0.054 0.000 2.112 281 E HA -0.161 4.189 4.350 0.001 0.000 0.190 281 E C 1.741 178.364 176.600 0.039 0.000 0.979 281 E CA 0.975 57.394 56.400 0.032 0.000 0.814 281 E CB -0.997 28.716 29.700 0.022 0.000 0.762 281 E HN 0.341 nan 8.360 nan 0.000 0.460 282 Q N 0.420 120.259 119.800 0.064 0.000 2.020 282 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 282 Q C 2.193 178.261 176.000 0.114 0.000 0.982 282 Q CA 1.421 57.270 55.803 0.076 0.000 0.838 282 Q CB -0.818 27.967 28.738 0.079 0.000 0.899 282 Q HN 0.369 nan 8.270 nan 0.000 0.423 283 Y N 2.183 122.477 120.300 -0.010 0.000 2.165 283 Y HA -0.258 4.293 4.550 0.001 0.000 0.286 283 Y C 2.462 178.352 175.900 -0.018 0.000 1.155 283 Y CA 2.005 60.093 58.100 -0.020 0.000 1.164 283 Y CB -0.523 37.921 38.460 -0.027 0.000 0.978 283 Y HN 0.219 nan 8.280 nan 0.000 0.513 284 Q N -0.007 119.695 119.800 -0.164 0.000 2.152 284 Q HA -0.203 4.138 4.340 0.001 0.000 0.206 284 Q C 2.147 178.041 176.000 -0.177 0.000 0.985 284 Q CA 2.492 58.144 55.803 -0.253 0.000 0.863 284 Q CB -0.304 28.362 28.738 -0.120 0.000 0.904 284 Q HN 0.659 nan 8.270 nan 0.000 0.422 285 I N 0.047 120.568 120.570 -0.082 0.000 2.233 285 I HA -0.238 3.933 4.170 0.001 0.000 0.243 285 I C 2.318 178.412 176.117 -0.038 0.000 1.093 285 I CA 0.434 61.705 61.300 -0.048 0.000 1.380 285 I CB -0.305 37.686 38.000 -0.015 0.000 1.067 285 I HN 0.294 nan 8.210 nan 0.000 0.413 286 L N 1.571 122.789 121.223 -0.008 0.000 1.989 286 L HA -0.230 4.110 4.340 0.001 0.000 0.211 286 L C 2.390 179.268 176.870 0.014 0.000 1.071 286 L CA 1.958 56.816 54.840 0.030 0.000 0.749 286 L CB -0.683 41.429 42.059 0.090 0.000 0.890 286 L HN 0.091 nan 8.230 nan 0.000 0.431 287 K N -0.699 119.639 120.400 -0.103 0.000 2.585 287 K HA -0.207 4.114 4.320 0.001 0.000 0.194 287 K C 1.714 178.255 176.600 -0.099 0.000 1.037 287 K CA 1.287 57.480 56.287 -0.157 0.000 0.964 287 K CB -0.016 32.150 32.500 -0.558 0.000 0.787 287 K HN 0.624 nan 8.250 nan 0.000 0.488 288 E N -0.613 119.549 120.200 -0.064 0.000 2.434 288 E HA 0.016 4.366 4.350 0.001 0.000 0.207 288 E C 0.097 176.692 176.600 -0.008 0.000 0.929 288 E CA 0.169 56.542 56.400 -0.045 0.000 1.001 288 E CB 0.466 30.128 29.700 -0.063 0.000 1.016 288 E HN 0.300 nan 8.360 nan 0.000 0.502 289 N N -0.572 118.141 118.700 0.023 0.000 2.197 289 N HA 0.076 4.817 4.740 0.001 0.000 0.228 289 N C -1.271 174.282 175.510 0.071 0.000 1.212 289 N CA -0.214 52.850 53.050 0.023 0.000 0.883 289 N CB 0.552 39.038 38.487 -0.003 0.000 1.107 289 N HN 0.038 nan 8.380 nan 0.000 0.519 290 Y N 0.919 121.203 120.300 -0.026 0.000 2.350 290 Y HA 0.495 5.045 4.550 0.001 0.000 0.340 290 Y C 1.321 177.229 175.900 0.013 0.000 1.006 290 Y CA 0.084 58.186 58.100 0.003 0.000 1.166 290 Y CB 0.653 39.143 38.460 0.049 0.000 1.168 290 Y HN 0.274 nan 8.280 nan 0.000 0.502 291 G N 3.508 112.099 108.800 -0.347 0.000 2.144 291 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 291 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 291 G C -0.333 174.497 174.900 -0.117 0.000 0.988 291 G CA -0.422 44.548 45.100 -0.217 0.000 0.659 291 G HN 0.489 nan 8.290 nan 0.000 0.522 292 Q N 0.049 119.785 119.800 -0.107 0.000 2.235 292 Q HA 0.427 4.768 4.340 0.001 0.000 0.250 292 Q C 1.073 177.027 176.000 -0.077 0.000 0.909 292 Q CA -0.043 55.718 55.803 -0.070 0.000 0.910 292 Q CB 1.332 30.039 28.738 -0.051 0.000 1.223 292 Q HN 0.684 nan 8.270 nan 0.000 0.432 293 K N -0.222 120.143 120.400 -0.057 0.000 2.504 293 K HA 0.160 4.480 4.320 0.001 0.000 0.199 293 K C -0.545 176.027 176.600 -0.048 0.000 1.028 293 K CA 0.108 56.364 56.287 -0.053 0.000 1.164 293 K CB 0.339 32.816 32.500 -0.040 0.000 0.877 293 K HN 0.230 nan 8.250 nan 0.000 0.508 294 E N 1.037 121.208 120.200 -0.048 0.000 2.229 294 E HA 0.200 4.550 4.350 0.001 0.000 0.283 294 E C 0.500 177.071 176.600 -0.048 0.000 1.030 294 E CA -0.095 56.280 56.400 -0.042 0.000 0.836 294 E CB 1.533 31.210 29.700 -0.037 0.000 1.068 294 E HN 0.316 nan 8.360 nan 0.000 0.401 295 A N 3.624 126.418 122.820 -0.043 0.000 2.125 295 A HA -0.227 4.093 4.320 0.001 0.000 0.219 295 A C 1.855 179.412 177.584 -0.045 0.000 1.156 295 A CA 1.555 53.565 52.037 -0.046 0.000 0.671 295 A CB -0.289 18.688 19.000 -0.038 0.000 0.794 295 A HN 0.731 nan 8.150 nan 0.000 0.459 296 E N 0.193 120.369 120.200 -0.040 0.000 2.042 296 E HA -0.129 4.222 4.350 0.001 0.000 0.189 296 E C 1.742 178.316 176.600 -0.042 0.000 0.974 296 E CA 0.968 57.346 56.400 -0.036 0.000 0.806 296 E CB -0.141 29.541 29.700 -0.029 0.000 0.769 296 E HN 0.594 nan 8.360 nan 0.000 0.451 297 K N 0.385 120.759 120.400 -0.044 0.000 2.148 297 K HA -0.058 4.262 4.320 0.001 0.000 0.204 297 K C 2.175 178.738 176.600 -0.062 0.000 1.050 297 K CA 1.016 57.276 56.287 -0.046 0.000 0.942 297 K CB 0.113 32.589 32.500 -0.040 0.000 0.724 297 K HN 0.040 nan 8.250 nan 0.000 0.446 298 V N 1.588 121.457 119.914 -0.075 0.000 2.307 298 V HA -0.232 3.889 4.120 0.001 0.000 0.245 298 V C 2.347 178.373 176.094 -0.113 0.000 1.045 298 V CA 2.062 64.301 62.300 -0.102 0.000 1.024 298 V CB -0.648 31.112 31.823 -0.105 0.000 0.651 298 V HN 0.348 nan 8.190 nan 0.000 0.449 299 A N -0.135 122.632 122.820 -0.089 0.000 2.076 299 A HA -0.246 4.075 4.320 0.001 0.000 0.220 299 A C 2.248 179.784 177.584 -0.079 0.000 1.160 299 A CA 1.986 53.974 52.037 -0.082 0.000 0.653 299 A CB -0.504 18.463 19.000 -0.054 0.000 0.801 299 A HN 0.442 nan 8.150 nan 0.000 0.455 300 R N -0.347 120.108 120.500 -0.075 0.000 2.073 300 R HA -0.006 4.335 4.340 0.001 0.000 0.229 300 R C 1.819 178.058 176.300 -0.101 0.000 1.120 300 R CA 1.791 57.852 56.100 -0.064 0.000 0.967 300 R CB -0.943 29.330 30.300 -0.046 0.000 0.862 300 R HN 0.252 nan 8.270 nan 0.000 0.436 301 V N 1.167 120.989 119.914 -0.152 0.000 2.358 301 V HA -0.211 3.910 4.120 0.001 0.000 0.246 301 V C 2.352 178.134 176.094 -0.521 0.000 1.047 301 V CA 2.080 64.204 62.300 -0.293 0.000 1.035 301 V CB -0.524 31.151 31.823 -0.246 0.000 0.658 301 V HN 0.386 nan 8.190 nan 0.000 0.452 302 K N 0.510 120.687 120.400 -0.371 0.000 2.063 302 K HA -0.205 4.116 4.320 0.001 0.000 0.208 302 K C 2.181 178.755 176.600 -0.044 0.000 1.048 302 K CA 1.677 57.794 56.287 -0.284 0.000 0.928 302 K CB -0.369 32.011 32.500 -0.199 0.000 0.713 302 K HN 0.417 nan 8.250 nan 0.000 0.442 303 A N 1.201 124.001 122.820 -0.034 0.000 1.902 303 A HA -0.153 4.168 4.320 0.001 0.000 0.217 303 A C 2.016 179.646 177.584 0.077 0.000 1.181 303 A CA 1.425 53.486 52.037 0.042 0.000 0.623 303 A CB -0.614 18.394 19.000 0.013 0.000 0.818 303 A HN 0.420 nan 8.150 nan 0.000 0.443 304 L N -1.668 119.576 121.223 0.035 0.000 2.275 304 L HA -0.075 4.266 4.340 0.001 0.000 0.215 304 L C 2.011 179.047 176.870 0.277 0.000 1.119 304 L CA 1.551 56.453 54.840 0.104 0.000 0.790 304 L CB -0.709 41.386 42.059 0.059 0.000 0.919 304 L HN 0.443 nan 8.230 nan 0.000 0.443 305 Y N 0.339 120.708 120.300 0.115 0.000 2.201 305 Y HA -0.040 4.511 4.550 0.001 0.000 0.292 305 Y C 2.525 178.534 175.900 0.181 0.000 1.119 305 Y CA 1.095 59.297 58.100 0.170 0.000 1.127 305 Y CB -0.832 37.798 38.460 0.283 0.000 1.019 305 Y HN 0.329 nan 8.280 nan 0.000 0.514 306 E N 0.267 120.702 120.200 0.393 0.000 2.085 306 E HA -0.269 4.082 4.350 0.001 0.000 0.194 306 E C 2.028 178.711 176.600 0.138 0.000 0.994 306 E CA 1.412 57.942 56.400 0.216 0.000 0.801 306 E CB -0.231 29.591 29.700 0.203 0.000 0.743 306 E HN 0.515 nan 8.360 nan 0.000 0.453 307 E N 0.934 121.217 120.200 0.138 0.000 2.209 307 E HA -0.181 4.169 4.350 0.001 0.000 0.196 307 E C 1.568 178.218 176.600 0.084 0.000 0.993 307 E CA 0.702 57.158 56.400 0.094 0.000 0.819 307 E CB 0.050 29.801 29.700 0.084 0.000 0.745 307 E HN 0.252 nan 8.360 nan 0.000 0.477 308 L N 0.513 121.799 121.223 0.104 0.000 2.653 308 L HA 0.087 4.427 4.340 0.001 0.000 0.231 308 L C 0.169 177.069 176.870 0.051 0.000 1.153 308 L CA 0.008 54.888 54.840 0.067 0.000 0.933 308 L CB 0.110 42.205 42.059 0.060 0.000 1.175 308 L HN 0.110 nan 8.230 nan 0.000 0.473 309 D N -0.206 120.231 120.400 0.062 0.000 3.012 309 D HA -0.222 4.418 4.640 0.001 0.000 0.222 309 D C 1.410 177.746 176.300 0.061 0.000 1.167 309 D CA 0.574 54.604 54.000 0.049 0.000 0.854 309 D CB -0.797 40.026 40.800 0.039 0.000 1.107 309 D HN 0.353 nan 8.370 nan 0.000 0.421 310 L N -0.504 120.761 121.223 0.070 0.000 2.042 310 L HA -0.164 4.177 4.340 0.001 0.000 0.210 310 L C -0.503 176.493 176.870 0.210 0.000 1.076 310 L CA 1.696 56.593 54.840 0.095 0.000 0.749 310 L CB -1.328 40.752 42.059 0.036 0.000 0.893 310 L HN 0.117 nan 8.230 nan 0.000 0.432 311 P HA -0.188 nan 4.420 nan 0.000 0.216 311 P C 1.429 178.829 177.300 0.166 0.000 1.150 311 P CA 1.821 64.999 63.100 0.129 0.000 0.837 311 P CB 0.018 31.582 31.700 -0.228 0.000 0.786 312 A N -0.867 122.015 122.820 0.103 0.000 1.929 312 A HA -0.109 4.211 4.320 0.001 0.000 0.216 312 A C 2.246 179.899 177.584 0.116 0.000 1.176 312 A CA 1.409 53.497 52.037 0.084 0.000 0.628 312 A CB -1.578 17.453 19.000 0.053 0.000 0.816 312 A HN 0.021 nan 8.150 nan 0.000 0.444 313 V N -0.937 119.080 119.914 0.171 0.000 2.490 313 V HA -0.225 3.895 4.120 0.001 0.000 0.250 313 V C 2.222 178.531 176.094 0.359 0.000 1.061 313 V CA 2.006 64.445 62.300 0.232 0.000 1.064 313 V CB -0.992 30.960 31.823 0.215 0.000 0.670 313 V HN 0.645 nan 8.190 nan 0.000 0.461 314 F N 0.617 120.699 119.950 0.221 0.000 2.060 314 F HA -0.141 4.387 4.527 0.001 0.000 0.295 314 F C 2.115 177.904 175.800 -0.018 0.000 1.120 314 F CA 1.635 59.653 58.000 0.031 0.000 1.205 314 F CB -0.496 38.265 39.000 -0.398 0.000 0.986 314 F HN -0.009 nan 8.300 nan 0.000 0.470 315 L N 0.095 121.195 121.223 -0.205 0.000 2.021 315 L HA -0.301 4.040 4.340 0.001 0.000 0.215 315 L C 2.598 179.334 176.870 -0.223 0.000 1.074 315 L CA 1.947 56.623 54.840 -0.273 0.000 0.760 315 L CB -0.920 41.096 42.059 -0.070 0.000 0.889 315 L HN 0.305 nan 8.230 nan 0.000 0.433 316 Q N -0.363 119.387 119.800 -0.084 0.000 2.061 316 Q HA -0.281 4.060 4.340 0.001 0.000 0.204 316 Q C 2.061 178.015 176.000 -0.076 0.000 0.984 316 Q CA 2.043 57.817 55.803 -0.049 0.000 0.846 316 Q CB -0.645 28.110 28.738 0.028 0.000 0.902 316 Q HN 0.546 nan 8.270 nan 0.000 0.421 317 Y N 0.683 120.897 120.300 -0.143 0.000 2.181 317 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 317 Y C 2.145 177.912 175.900 -0.222 0.000 1.146 317 Y CA 2.225 60.243 58.100 -0.136 0.000 1.164 317 Y CB -0.187 38.206 38.460 -0.112 0.000 0.982 317 Y HN 0.366 nan 8.280 nan 0.000 0.515 318 E N 0.182 120.054 120.200 -0.547 0.000 2.051 318 E HA -0.262 4.088 4.350 0.001 0.000 0.192 318 E C 1.933 178.290 176.600 -0.405 0.000 0.991 318 E CA 1.715 57.782 56.400 -0.554 0.000 0.799 318 E CB -0.152 29.208 29.700 -0.565 0.000 0.748 318 E HN 0.696 nan 8.360 nan 0.000 0.449 319 E N 0.652 120.668 120.200 -0.306 0.000 2.033 319 E HA -0.227 4.124 4.350 0.001 0.000 0.199 319 E C 1.999 178.484 176.600 -0.193 0.000 1.011 319 E CA 1.717 57.990 56.400 -0.212 0.000 0.815 319 E CB -0.096 29.510 29.700 -0.157 0.000 0.755 319 E HN 0.367 nan 8.360 nan 0.000 0.451 320 D N 0.207 120.479 120.400 -0.214 0.000 2.104 320 D HA -0.180 4.461 4.640 0.001 0.000 0.194 320 D C 2.059 178.231 176.300 -0.214 0.000 0.994 320 D CA 1.162 55.053 54.000 -0.181 0.000 0.830 320 D CB -0.596 40.110 40.800 -0.157 0.000 0.959 320 D HN 0.014 nan 8.370 nan 0.000 0.452 321 S N -0.170 115.291 115.700 -0.398 0.000 2.369 321 S HA -0.284 4.187 4.470 0.001 0.000 0.225 321 S C 2.062 176.518 174.600 -0.240 0.000 1.043 321 S CA 1.390 59.366 58.200 -0.373 0.000 1.074 321 S CB -0.734 62.051 63.200 -0.693 0.000 0.962 321 S HN 0.318 nan 8.310 nan 0.000 0.433 322 Y N 1.960 121.981 120.300 -0.464 0.000 2.151 322 Y HA -0.171 4.379 4.550 0.001 0.000 0.284 322 Y C 2.667 178.329 175.900 -0.397 0.000 1.166 322 Y CA 2.045 59.744 58.100 -0.668 0.000 1.163 322 Y CB -0.743 37.275 38.460 -0.737 0.000 0.974 322 Y HN 0.314 nan 8.280 nan 0.000 0.511 323 S N -1.129 114.467 115.700 -0.173 0.000 2.348 323 S HA -0.252 4.218 4.470 0.001 0.000 0.221 323 S C 1.790 176.300 174.600 -0.150 0.000 1.033 323 S CA 1.430 59.538 58.200 -0.152 0.000 1.010 323 S CB -0.699 62.459 63.200 -0.070 0.000 0.891 323 S HN 0.686 nan 8.310 nan 0.000 0.442 324 H N 2.000 120.947 119.070 -0.206 0.000 2.319 324 H HA -0.028 4.528 4.556 0.001 0.000 0.299 324 H C 1.859 177.073 175.328 -0.189 0.000 1.092 324 H CA 1.614 57.565 56.048 -0.163 0.000 1.302 324 H CB -0.488 29.197 29.762 -0.127 0.000 1.373 324 H HN 0.222 nan 8.280 nan 0.000 0.497 325 I N 0.006 120.358 120.570 -0.363 0.000 2.127 325 I HA -0.270 3.901 4.170 0.001 0.000 0.241 325 I C 2.276 178.147 176.117 -0.410 0.000 1.075 325 I CA 1.129 62.176 61.300 -0.422 0.000 1.334 325 I CB -1.051 36.738 38.000 -0.351 0.000 1.040 325 I HN 0.346 nan 8.210 nan 0.000 0.405 326 M N 0.591 119.905 119.600 -0.476 0.000 2.202 326 M HA -0.157 4.324 4.480 0.001 0.000 0.262 326 M C 2.458 178.599 176.300 -0.265 0.000 1.063 326 M CA 1.809 56.864 55.300 -0.408 0.000 1.097 326 M CB -1.436 30.874 32.600 -0.484 0.000 1.382 326 M HN 0.297 nan 8.290 nan 0.000 0.413 327 A N 0.068 122.755 122.820 -0.221 0.000 1.898 327 A HA -0.082 4.239 4.320 0.001 0.000 0.216 327 A C 2.304 179.812 177.584 -0.126 0.000 1.181 327 A CA 1.091 53.048 52.037 -0.133 0.000 0.620 327 A CB -0.753 18.221 19.000 -0.043 0.000 0.819 327 A HN 0.462 nan 8.150 nan 0.000 0.442 328 L N -0.459 120.649 121.223 -0.191 0.000 2.056 328 L HA -0.138 4.202 4.340 0.001 0.000 0.207 328 L C 2.436 179.253 176.870 -0.088 0.000 1.078 328 L CA 1.055 55.843 54.840 -0.087 0.000 0.749 328 L CB -0.464 41.407 42.059 -0.312 0.000 0.901 328 L HN 0.370 nan 8.230 nan 0.000 0.433 329 I N -0.208 120.220 120.570 -0.237 0.000 2.226 329 I HA -0.256 3.914 4.170 0.001 0.000 0.245 329 I C 2.078 178.073 176.117 -0.203 0.000 1.100 329 I CA 1.343 62.470 61.300 -0.289 0.000 1.374 329 I CB -0.336 37.508 38.000 -0.260 0.000 1.057 329 I HN 0.303 nan 8.210 nan 0.000 0.413 330 E N 0.114 120.211 120.200 -0.172 0.000 2.472 330 E HA -0.236 4.115 4.350 0.001 0.000 0.200 330 E C 1.874 178.369 176.600 -0.174 0.000 1.046 330 E CA 0.527 56.837 56.400 -0.149 0.000 0.871 330 E CB 0.072 29.694 29.700 -0.132 0.000 0.806 330 E HN 0.564 nan 8.360 nan 0.000 0.533 331 Q N -0.973 118.695 119.800 -0.220 0.000 2.404 331 Q HA 0.010 4.350 4.340 0.001 0.000 0.262 331 Q C 0.655 176.345 176.000 -0.516 0.000 0.846 331 Q CA 0.129 55.693 55.803 -0.398 0.000 0.978 331 Q CB 0.504 28.921 28.738 -0.535 0.000 1.156 331 Q HN 0.280 nan 8.270 nan 0.000 0.548 332 Y N -0.861 119.316 120.300 -0.204 0.000 2.481 332 Y HA 0.476 5.027 4.550 0.001 0.000 0.247 332 Y C 1.798 177.545 175.900 -0.255 0.000 1.151 332 Y CA 0.183 58.160 58.100 -0.205 0.000 1.238 332 Y CB 0.387 38.718 38.460 -0.215 0.000 1.179 332 Y HN 0.226 nan 8.280 nan 0.000 0.524 333 A N 1.436 124.149 122.820 -0.178 0.000 1.865 333 A HA 0.009 4.329 4.320 0.001 0.000 0.217 333 A C 1.742 179.326 177.584 -0.001 0.000 1.191 333 A CA 1.097 53.025 52.037 -0.182 0.000 0.623 333 A CB -1.149 17.776 19.000 -0.125 0.000 0.826 333 A HN 0.306 nan 8.150 nan 0.000 0.444 334 A N -0.221 122.584 122.820 -0.025 0.000 2.520 334 A HA 0.408 4.729 4.320 0.001 0.000 0.235 334 A C -1.145 176.442 177.584 0.005 0.000 1.065 334 A CA -0.389 51.643 52.037 -0.007 0.000 0.764 334 A CB -0.364 18.615 19.000 -0.034 0.000 1.002 334 A HN 0.270 nan 8.150 nan 0.000 0.502 335 P HA 0.083 nan 4.420 nan 0.000 0.242 335 P C -0.347 176.963 177.300 0.017 0.000 1.197 335 P CA 0.418 63.522 63.100 0.006 0.000 0.765 335 P CB -0.066 31.636 31.700 0.003 0.000 0.936 336 L N 0.417 121.671 121.223 0.052 0.000 2.395 336 L HA 0.285 4.625 4.340 0.001 0.000 0.269 336 L C -2.090 174.834 176.870 0.090 0.000 1.133 336 L CA -2.398 52.490 54.840 0.079 0.000 0.812 336 L CB 0.193 42.362 42.059 0.183 0.000 1.125 336 L HN -0.288 nan 8.230 nan 0.000 0.452 337 P HA 0.116 nan 4.420 nan 0.000 0.271 337 P C -2.076 175.286 177.300 0.104 0.000 1.233 337 P CA -1.087 62.037 63.100 0.041 0.000 0.764 337 P CB 0.472 32.170 31.700 -0.003 0.000 0.825 338 P HA -0.259 nan 4.420 nan 0.000 0.217 338 P C 1.237 178.620 177.300 0.138 0.000 1.148 338 P CA 1.649 64.832 63.100 0.138 0.000 0.834 338 P CB -0.229 31.495 31.700 0.041 0.000 0.783 339 A N -0.746 122.113 122.820 0.066 0.000 2.032 339 A HA -0.191 4.129 4.320 0.001 0.000 0.221 339 A C 2.284 179.880 177.584 0.020 0.000 1.165 339 A CA 1.755 53.815 52.037 0.038 0.000 0.645 339 A CB -1.684 17.324 19.000 0.013 0.000 0.807 339 A HN 0.075 nan 8.150 nan 0.000 0.453 340 V N -1.526 118.372 119.914 -0.026 0.000 2.343 340 V HA -0.239 3.882 4.120 0.001 0.000 0.247 340 V C 2.227 178.179 176.094 -0.236 0.000 1.051 340 V CA 2.157 64.345 62.300 -0.187 0.000 1.036 340 V CB -0.881 30.713 31.823 -0.382 0.000 0.654 340 V HN 0.619 nan 8.190 nan 0.000 0.451 341 F N -0.964 118.979 119.950 -0.011 0.000 2.416 341 F HA 0.111 4.638 4.527 0.001 0.000 0.296 341 F C 2.053 177.845 175.800 -0.012 0.000 1.099 341 F CA 0.698 58.690 58.000 -0.014 0.000 1.427 341 F CB -0.388 38.586 39.000 -0.044 0.000 1.079 341 F HN 0.014 nan 8.300 nan 0.000 0.536 342 L N -0.302 121.014 121.223 0.155 0.000 2.056 342 L HA -0.100 4.240 4.340 0.001 0.000 0.207 342 L C 2.749 179.667 176.870 0.080 0.000 1.078 342 L CA 1.390 56.278 54.840 0.080 0.000 0.749 342 L CB -1.372 40.717 42.059 0.050 0.000 0.901 342 L HN 0.270 nan 8.230 nan 0.000 0.433 343 G N 0.160 109.004 108.800 0.074 0.000 2.440 343 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 343 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 343 G C 1.654 176.599 174.900 0.075 0.000 1.154 343 G CA 0.526 45.673 45.100 0.079 0.000 0.767 343 G HN 0.203 nan 8.290 nan 0.000 0.552 344 L N 0.492 121.769 121.223 0.090 0.000 2.056 344 L HA -0.023 4.317 4.340 0.001 0.000 0.207 344 L C 3.432 180.399 176.870 0.161 0.000 1.078 344 L CA 0.968 55.874 54.840 0.111 0.000 0.749 344 L CB -0.392 41.753 42.059 0.143 0.000 0.901 344 L HN 0.315 nan 8.230 nan 0.000 0.433 345 A N -0.122 122.808 122.820 0.183 0.000 1.940 345 A HA -0.256 4.064 4.320 0.001 0.000 0.219 345 A C 2.354 180.149 177.584 0.351 0.000 1.176 345 A CA 1.651 53.868 52.037 0.300 0.000 0.631 345 A CB -0.579 18.502 19.000 0.134 0.000 0.814 345 A HN 0.340 nan 8.150 nan 0.000 0.446 346 R N -1.099 119.520 120.500 0.199 0.000 2.323 346 R HA -0.012 4.329 4.340 0.001 0.000 0.198 346 R C 1.655 178.028 176.300 0.122 0.000 0.988 346 R CA 1.190 57.387 56.100 0.161 0.000 1.041 346 R CB -0.042 30.315 30.300 0.095 0.000 0.926 346 R HN 0.430 nan 8.270 nan 0.000 0.476 347 K N 0.250 120.718 120.400 0.113 0.000 2.287 347 K HA 0.066 4.387 4.320 0.001 0.000 0.199 347 K C 1.775 178.452 176.600 0.128 0.000 1.061 347 K CA 0.690 56.998 56.287 0.036 0.000 0.976 347 K CB 0.200 32.648 32.500 -0.088 0.000 0.898 347 K HN 0.275 nan 8.250 nan 0.000 0.492 348 I N -2.489 118.214 120.570 0.222 0.000 2.867 348 I HA 0.117 4.287 4.170 0.001 0.000 0.265 348 I C 0.046 176.319 176.117 0.260 0.000 1.162 348 I CA 0.084 61.544 61.300 0.266 0.000 1.471 348 I CB -0.137 38.051 38.000 0.314 0.000 1.123 348 I HN -0.154 nan 8.210 nan 0.000 0.440 349 Y N 4.607 125.084 120.300 0.294 0.000 2.570 349 Y HA 0.273 4.824 4.550 0.001 0.000 0.336 349 Y C 0.711 176.694 175.900 0.137 0.000 1.284 349 Y CA -0.291 57.950 58.100 0.236 0.000 1.761 349 Y CB -0.428 38.074 38.460 0.069 0.000 1.724 349 Y HN 0.127 nan 8.280 nan 0.000 0.455 350 K N 0.000 120.542 120.400 0.236 0.000 2.780 350 K HA 0.000 4.320 4.320 0.001 0.000 0.191 350 K CA 0.000 56.379 56.287 0.154 0.000 0.838 350 K CB 0.000 32.576 32.500 0.126 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543