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 3n1v_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 0.000 176.379 176.300 0.131 0.000 2.045 8 D CA 0.000 54.062 54.000 0.104 0.000 0.868 8 D CB 0.000 40.867 40.800 0.111 0.000 0.688 9 V N 0.537 120.547 119.914 0.160 0.000 2.568 9 V HA -0.251 3.870 4.120 0.001 0.000 0.253 9 V C 1.664 177.806 176.094 0.079 0.000 1.072 9 V CA 1.605 63.969 62.300 0.107 0.000 1.084 9 V CB -0.673 31.200 31.823 0.084 0.000 0.676 9 V HN 0.544 nan 8.190 nan 0.000 0.469 10 Y N 0.385 120.687 120.300 0.005 0.000 2.347 10 Y HA 0.208 4.758 4.550 0.001 0.000 0.294 10 Y C 2.516 178.427 175.900 0.018 0.000 1.117 10 Y CA 0.585 58.682 58.100 -0.006 0.000 1.184 10 Y CB -0.970 37.478 38.460 -0.019 0.000 1.047 10 Y HN 0.141 nan 8.280 nan 0.000 0.546 11 A N 0.745 123.680 122.820 0.192 0.000 1.883 11 A HA -0.292 4.029 4.320 0.001 0.000 0.217 11 A C 2.193 179.836 177.584 0.099 0.000 1.186 11 A CA 2.171 54.284 52.037 0.126 0.000 0.624 11 A CB -0.876 18.183 19.000 0.099 0.000 0.822 11 A HN 0.633 nan 8.150 nan 0.000 0.444 12 Q N -1.219 118.633 119.800 0.087 0.000 2.083 12 Q HA -0.145 4.196 4.340 0.001 0.000 0.198 12 Q C 1.773 177.820 176.000 0.079 0.000 0.969 12 Q CA 1.600 57.447 55.803 0.074 0.000 0.838 12 Q CB -0.328 28.449 28.738 0.065 0.000 0.900 12 Q HN 0.521 nan 8.270 nan 0.000 0.436 13 E N 1.519 121.763 120.200 0.074 0.000 2.208 13 E HA -0.115 4.236 4.350 0.001 0.000 0.193 13 E C 1.795 178.456 176.600 0.101 0.000 0.988 13 E CA 0.998 57.455 56.400 0.094 0.000 0.828 13 E CB 0.018 29.742 29.700 0.040 0.000 0.763 13 E HN 0.407 nan 8.360 nan 0.000 0.478 14 K N -0.102 120.351 120.400 0.089 0.000 2.160 14 K HA -0.249 4.072 4.320 0.001 0.000 0.206 14 K C 1.758 178.432 176.600 0.123 0.000 1.047 14 K CA 1.416 57.779 56.287 0.126 0.000 0.930 14 K CB 0.088 32.679 32.500 0.150 0.000 0.720 14 K HN 0.063 nan 8.250 nan 0.000 0.450 15 Q N 1.112 120.959 119.800 0.079 0.000 2.020 15 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 15 Q C 1.714 177.695 176.000 -0.031 0.000 0.982 15 Q CA 1.552 57.377 55.803 0.036 0.000 0.838 15 Q CB -0.441 28.317 28.738 0.034 0.000 0.899 15 Q HN 0.477 nan 8.270 nan 0.000 0.423 16 D N -0.283 120.076 120.400 -0.069 0.000 2.264 16 D HA -0.104 4.537 4.640 0.001 0.000 0.208 16 D C 1.648 177.635 176.300 -0.522 0.000 0.966 16 D CA 0.423 54.234 54.000 -0.315 0.000 0.864 16 D CB -0.116 40.522 40.800 -0.271 0.000 0.933 16 D HN 0.113 nan 8.370 nan 0.000 0.499 17 F N 1.635 121.371 119.950 -0.357 0.000 2.053 17 F HA -0.155 4.373 4.527 0.001 0.000 0.292 17 F C 2.275 178.102 175.800 0.046 0.000 1.125 17 F CA 0.874 58.722 58.000 -0.254 0.000 1.193 17 F CB -0.579 38.288 39.000 -0.222 0.000 0.996 17 F HN -0.275 nan 8.300 nan 0.000 0.470 18 V N 0.608 120.492 119.914 -0.049 0.000 2.568 18 V HA -0.322 3.799 4.120 0.001 0.000 0.253 18 V C 2.176 178.239 176.094 -0.051 0.000 1.072 18 V CA 2.125 64.393 62.300 -0.053 0.000 1.084 18 V CB -0.897 30.901 31.823 -0.041 0.000 0.676 18 V HN 0.462 nan 8.190 nan 0.000 0.469 19 Q N -0.936 118.807 119.800 -0.095 0.000 2.172 19 Q HA -0.181 4.159 4.340 0.001 0.000 0.200 19 Q C 2.183 178.097 176.000 -0.143 0.000 0.964 19 Q CA 1.367 57.103 55.803 -0.112 0.000 0.855 19 Q CB -0.158 28.502 28.738 -0.129 0.000 0.918 19 Q HN 0.776 nan 8.270 nan 0.000 0.444 20 H N -0.303 118.584 119.070 -0.305 0.000 2.524 20 H HA -0.094 4.462 4.556 0.001 0.000 0.282 20 H C 1.403 176.484 175.328 -0.411 0.000 1.016 20 H CA 0.688 56.548 56.048 -0.314 0.000 1.270 20 H CB -0.089 29.485 29.762 -0.314 0.000 1.394 20 H HN 0.215 nan 8.280 nan 0.000 0.568 21 F N 0.250 119.737 119.950 -0.772 0.000 2.161 21 F HA -0.218 4.310 4.527 0.001 0.000 0.300 21 F C 2.664 178.012 175.800 -0.754 0.000 1.089 21 F CA 1.585 58.862 58.000 -1.204 0.000 1.282 21 F CB -0.810 37.453 39.000 -1.229 0.000 1.010 21 F HN 0.214 nan 8.300 nan 0.000 0.485 22 S N -0.439 114.955 115.700 -0.509 0.000 2.383 22 S HA -0.308 4.162 4.470 0.001 0.000 0.229 22 S C 2.169 176.485 174.600 -0.473 0.000 1.030 22 S CA 1.748 59.690 58.200 -0.431 0.000 1.002 22 S CB -0.560 62.508 63.200 -0.222 0.000 0.829 22 S HN 0.717 nan 8.310 nan 0.000 0.467 23 Q N -0.244 119.266 119.800 -0.484 0.000 2.083 23 Q HA -0.060 4.280 4.340 0.001 0.000 0.198 23 Q C 2.022 177.741 176.000 -0.469 0.000 0.969 23 Q CA 1.359 56.927 55.803 -0.391 0.000 0.838 23 Q CB -0.140 28.417 28.738 -0.302 0.000 0.900 23 Q HN 0.507 nan 8.270 nan 0.000 0.436 24 I N 0.470 120.589 120.570 -0.751 0.000 2.127 24 I HA -0.248 3.923 4.170 0.001 0.000 0.241 24 I C 2.397 178.165 176.117 -0.582 0.000 1.075 24 I CA 1.000 61.902 61.300 -0.664 0.000 1.334 24 I CB -1.244 36.222 38.000 -0.890 0.000 1.040 24 I HN 0.145 nan 8.210 nan 0.000 0.405 25 V N 0.959 120.391 119.914 -0.803 0.000 2.332 25 V HA -0.280 3.841 4.120 0.001 0.000 0.248 25 V C 2.774 178.658 176.094 -0.350 0.000 1.055 25 V CA 1.968 63.905 62.300 -0.606 0.000 1.038 25 V CB -0.833 30.586 31.823 -0.674 0.000 0.651 25 V HN 0.407 nan 8.190 nan 0.000 0.450 26 R N -0.005 120.306 120.500 -0.314 0.000 2.080 26 R HA -0.165 4.175 4.340 0.001 0.000 0.236 26 R C 2.248 178.460 176.300 -0.148 0.000 1.137 26 R CA 2.148 58.130 56.100 -0.196 0.000 0.943 26 R CB -0.432 29.765 30.300 -0.172 0.000 0.846 26 R HN 0.395 nan 8.270 nan 0.000 0.431 27 V N 1.451 121.281 119.914 -0.140 0.000 2.332 27 V HA -0.247 3.873 4.120 0.001 0.000 0.248 27 V C 2.359 178.409 176.094 -0.075 0.000 1.055 27 V CA 1.695 63.949 62.300 -0.077 0.000 1.038 27 V CB -0.389 31.434 31.823 0.001 0.000 0.651 27 V HN 0.365 nan 8.190 nan 0.000 0.450 28 L N 0.490 121.646 121.223 -0.113 0.000 2.291 28 L HA -0.048 4.293 4.340 0.001 0.000 0.214 28 L C 1.928 178.750 176.870 -0.081 0.000 1.120 28 L CA 1.629 56.413 54.840 -0.094 0.000 0.799 28 L CB -0.493 41.488 42.059 -0.131 0.000 0.925 28 L HN 0.570 nan 8.230 nan 0.000 0.446 29 T N -4.894 109.601 114.554 -0.098 0.000 3.269 29 T HA 0.121 4.471 4.350 0.001 0.000 0.269 29 T C 0.760 175.426 174.700 -0.057 0.000 0.993 29 T CA -0.350 61.706 62.100 -0.073 0.000 0.909 29 T CB 0.379 69.195 68.868 -0.087 0.000 1.115 29 T HN 0.216 nan 8.240 nan 0.000 0.543 30 E N 1.120 121.290 120.200 -0.050 0.000 2.562 30 E HA 0.013 4.363 4.350 0.001 0.000 0.214 30 E C 1.141 177.728 176.600 -0.022 0.000 0.979 30 E CA 0.204 56.578 56.400 -0.042 0.000 1.002 30 E CB 0.292 29.959 29.700 -0.054 0.000 1.048 30 E HN 0.576 nan 8.360 nan 0.000 0.488 31 D N 0.785 121.184 120.400 -0.001 0.000 2.349 31 D HA -0.151 4.490 4.640 0.001 0.000 0.224 31 D C 1.286 177.633 176.300 0.077 0.000 1.029 31 D CA 0.271 54.297 54.000 0.043 0.000 0.879 31 D CB 0.237 41.070 40.800 0.056 0.000 0.906 31 D HN 0.216 nan 8.370 nan 0.000 0.528 32 E N 0.144 120.364 120.200 0.033 0.000 2.400 32 E HA -0.024 4.326 4.350 0.001 0.000 0.195 32 E C 1.694 178.297 176.600 0.005 0.000 1.012 32 E CA -0.069 56.355 56.400 0.039 0.000 0.875 32 E CB 0.125 29.834 29.700 0.016 0.000 0.859 32 E HN 0.141 nan 8.360 nan 0.000 0.498 33 M N -0.199 119.388 119.600 -0.023 0.000 2.229 33 M HA -0.028 4.453 4.480 0.001 0.000 0.264 33 M C 2.031 178.278 176.300 -0.088 0.000 1.063 33 M CA 1.413 56.684 55.300 -0.048 0.000 1.114 33 M CB -0.686 31.883 32.600 -0.050 0.000 1.387 33 M HN 0.143 nan 8.290 nan 0.000 0.420 34 G N -1.839 106.874 108.800 -0.144 0.000 3.020 34 G HA2 0.016 3.976 3.960 0.001 0.000 0.217 34 G HA3 0.016 3.976 3.960 0.001 0.000 0.217 34 G C 0.357 174.922 174.900 -0.559 0.000 1.144 34 G CA -0.075 44.829 45.100 -0.326 0.000 0.760 34 G HN 0.468 nan 8.290 nan 0.000 0.548 35 H N -0.094 118.967 119.070 -0.016 0.000 2.514 35 H HA 0.205 4.762 4.556 0.001 0.000 0.226 35 H C -2.103 173.218 175.328 -0.011 0.000 1.421 35 H CA -1.276 54.764 56.048 -0.012 0.000 1.394 35 H CB 1.655 31.410 29.762 -0.011 0.000 1.701 35 H HN 0.077 nan 8.280 nan 0.000 0.515 36 P HA -0.178 nan 4.420 nan 0.000 0.223 36 P C 1.538 178.864 177.300 0.042 0.000 1.144 36 P CA 1.174 64.295 63.100 0.034 0.000 0.783 36 P CB 0.311 32.017 31.700 0.010 0.000 0.771 37 E N 0.562 120.799 120.200 0.061 0.000 2.153 37 E HA -0.159 4.191 4.350 0.001 0.000 0.194 37 E C 1.615 178.235 176.600 0.033 0.000 0.988 37 E CA 1.097 57.523 56.400 0.044 0.000 0.811 37 E CB -0.970 28.759 29.700 0.049 0.000 0.746 37 E HN 0.369 nan 8.360 nan 0.000 0.466 38 I N -2.096 118.498 120.570 0.040 0.000 3.875 38 I HA 0.405 4.576 4.170 0.001 0.000 0.329 38 I C 1.885 178.016 176.117 0.025 0.000 1.295 38 I CA 0.044 61.358 61.300 0.024 0.000 1.129 38 I CB 0.146 38.153 38.000 0.011 0.000 1.008 38 I HN 0.015 nan 8.210 nan 0.000 0.413 39 G N 2.283 111.100 108.800 0.027 0.000 2.574 39 G HA2 -0.328 3.632 3.960 0.001 0.000 0.220 39 G HA3 -0.328 3.632 3.960 0.001 0.000 0.220 39 G C 1.087 175.997 174.900 0.016 0.000 1.173 39 G CA 1.706 46.817 45.100 0.019 0.000 0.772 39 G HN 0.406 nan 8.290 nan 0.000 0.585 40 D N 0.793 121.204 120.400 0.017 0.000 2.149 40 D HA -0.003 4.637 4.640 0.001 0.000 0.198 40 D C 2.764 179.079 176.300 0.025 0.000 0.990 40 D CA 1.234 55.246 54.000 0.020 0.000 0.839 40 D CB -0.493 40.318 40.800 0.019 0.000 0.948 40 D HN 0.360 nan 8.370 nan 0.000 0.460 41 A N 0.844 123.678 122.820 0.023 0.000 1.898 41 A HA -0.112 4.208 4.320 0.001 0.000 0.216 41 A C 2.127 179.724 177.584 0.022 0.000 1.181 41 A CA 0.687 52.739 52.037 0.026 0.000 0.620 41 A CB -0.404 18.608 19.000 0.019 0.000 0.819 41 A HN 0.109 nan 8.150 nan 0.000 0.442 42 I N 0.121 120.699 120.570 0.014 0.000 2.361 42 I HA -0.222 3.949 4.170 0.001 0.000 0.251 42 I C 2.821 178.939 176.117 0.001 0.000 1.133 42 I CA 1.398 62.700 61.300 0.003 0.000 1.413 42 I CB -1.544 36.456 38.000 0.000 0.000 1.073 42 I HN 0.367 nan 8.210 nan 0.000 0.424 43 A N 0.884 123.711 122.820 0.011 0.000 1.930 43 A HA -0.214 4.106 4.320 0.001 0.000 0.217 43 A C 2.426 180.029 177.584 0.032 0.000 1.175 43 A CA 1.594 53.640 52.037 0.015 0.000 0.627 43 A CB -0.464 18.547 19.000 0.019 0.000 0.815 43 A HN 0.312 nan 8.150 nan 0.000 0.443 44 R N -0.121 120.407 120.500 0.047 0.000 2.075 44 R HA -0.083 4.258 4.340 0.001 0.000 0.232 44 R C 1.846 178.184 176.300 0.062 0.000 1.126 44 R CA 1.757 57.906 56.100 0.081 0.000 0.963 44 R CB -1.032 29.323 30.300 0.091 0.000 0.858 44 R HN 0.397 nan 8.270 nan 0.000 0.435 45 L N 1.164 122.405 121.223 0.030 0.000 2.042 45 L HA -0.134 4.206 4.340 0.001 0.000 0.210 45 L C 2.203 179.055 176.870 -0.030 0.000 1.076 45 L CA 2.250 57.090 54.840 -0.000 0.000 0.749 45 L CB -0.755 41.297 42.059 -0.011 0.000 0.893 45 L HN 0.345 nan 8.230 nan 0.000 0.432 46 K N -0.552 119.831 120.400 -0.029 0.000 2.032 46 K HA -0.267 4.054 4.320 0.001 0.000 0.209 46 K C 2.196 178.783 176.600 -0.023 0.000 1.048 46 K CA 1.925 58.184 56.287 -0.046 0.000 0.927 46 K CB -0.281 32.193 32.500 -0.044 0.000 0.712 46 K HN 0.551 nan 8.250 nan 0.000 0.441 47 E N -0.017 120.187 120.200 0.006 0.000 2.110 47 E HA -0.159 4.191 4.350 0.001 0.000 0.193 47 E C 1.855 178.376 176.600 -0.133 0.000 0.988 47 E CA 1.210 57.625 56.400 0.025 0.000 0.804 47 E CB 0.162 29.935 29.700 0.122 0.000 0.745 47 E HN 0.167 nan 8.360 nan 0.000 0.458 48 V N 1.136 120.922 119.914 -0.214 0.000 2.343 48 V HA -0.261 3.860 4.120 0.001 0.000 0.247 48 V C 2.364 178.283 176.094 -0.292 0.000 1.051 48 V CA 1.375 63.377 62.300 -0.496 0.000 1.036 48 V CB -0.368 31.298 31.823 -0.261 0.000 0.654 48 V HN 0.310 nan 8.190 nan 0.000 0.451 49 L N -0.422 120.740 121.223 -0.102 0.000 2.027 49 L HA -0.170 4.170 4.340 0.001 0.000 0.206 49 L C 2.539 179.496 176.870 0.144 0.000 1.074 49 L CA 1.710 56.571 54.840 0.035 0.000 0.745 49 L CB -0.565 41.513 42.059 0.031 0.000 0.898 49 L HN 0.344 nan 8.230 nan 0.000 0.433 50 E N -1.224 119.050 120.200 0.122 0.000 2.204 50 E HA -0.229 4.121 4.350 0.001 0.000 0.194 50 E C 1.857 178.488 176.600 0.052 0.000 0.989 50 E CA 1.002 57.491 56.400 0.149 0.000 0.824 50 E CB -0.007 29.775 29.700 0.136 0.000 0.756 50 E HN 0.443 nan 8.360 nan 0.000 0.477 51 Y N 1.149 121.378 120.300 -0.118 0.000 2.314 51 Y HA 0.011 4.561 4.550 0.001 0.000 0.294 51 Y C 1.676 177.514 175.900 -0.104 0.000 1.119 51 Y CA 1.073 59.106 58.100 -0.112 0.000 1.179 51 Y CB 0.398 38.734 38.460 -0.206 0.000 1.025 51 Y HN -0.037 nan 8.280 nan 0.000 0.541 52 N N -0.702 118.004 118.700 0.010 0.000 2.368 52 N HA 0.109 4.849 4.740 0.001 0.000 0.178 52 N C 1.405 176.935 175.510 0.033 0.000 1.076 52 N CA 0.868 53.931 53.050 0.023 0.000 0.889 52 N CB 0.221 38.695 38.487 -0.022 0.000 1.040 52 N HN 0.325 nan 8.380 nan 0.000 0.463 53 A N 0.391 123.225 122.820 0.025 0.000 2.195 53 A HA 0.239 4.560 4.320 0.001 0.000 0.210 53 A C 0.642 178.268 177.584 0.070 0.000 1.165 53 A CA 0.261 52.356 52.037 0.097 0.000 0.806 53 A CB 0.323 19.409 19.000 0.143 0.000 0.847 53 A HN -0.009 nan 8.150 nan 0.000 0.482 54 I N -1.314 119.207 120.570 -0.080 0.000 2.562 54 I HA 0.574 4.744 4.170 0.001 0.000 0.301 54 I C 1.224 177.337 176.117 -0.007 0.000 1.003 54 I CA 0.683 61.973 61.300 -0.016 0.000 1.127 54 I CB 0.969 38.846 38.000 -0.205 0.000 1.304 54 I HN 0.364 nan 8.210 nan 0.000 0.446 55 G N 3.703 112.528 108.800 0.042 0.000 2.255 55 G HA2 -0.128 3.832 3.960 0.001 0.000 0.196 55 G HA3 -0.128 3.832 3.960 0.001 0.000 0.196 55 G C 0.454 175.239 174.900 -0.192 0.000 0.998 55 G CA -0.161 44.895 45.100 -0.074 0.000 0.656 55 G HN 0.986 nan 8.290 nan 0.000 0.490 56 G N -0.351 108.223 108.800 -0.377 0.000 2.531 56 G HA2 0.552 4.513 3.960 0.001 0.000 0.281 56 G HA3 0.552 4.513 3.960 0.001 0.000 0.281 56 G C 0.740 175.180 174.900 -0.765 0.000 1.382 56 G CA 0.298 45.124 45.100 -0.456 0.000 1.045 56 G HN 0.255 nan 8.290 nan 0.000 0.533 57 K N -1.418 118.655 120.400 -0.546 0.000 2.356 57 K HA 0.153 4.473 4.320 0.001 0.000 0.195 57 K C -0.304 176.086 176.600 -0.350 0.000 1.037 57 K CA -0.019 56.031 56.287 -0.394 0.000 1.014 57 K CB 0.125 32.524 32.500 -0.168 0.000 0.815 57 K HN 0.528 nan 8.250 nan 0.000 0.507 58 Y N -0.251 120.017 120.300 -0.053 0.000 4.177 58 Y HA -0.317 4.233 4.550 0.001 0.000 0.227 58 Y C 0.896 176.676 175.900 -0.199 0.000 1.154 58 Y CA -0.136 57.880 58.100 -0.141 0.000 1.887 58 Y CB -2.649 35.728 38.460 -0.138 0.000 1.594 58 Y HN 0.192 nan 8.280 nan 0.000 0.668 59 N N 0.772 119.431 118.700 -0.068 0.000 2.104 59 N HA -0.138 4.603 4.740 0.001 0.000 0.190 59 N C 1.814 177.264 175.510 -0.100 0.000 1.024 59 N CA 1.892 54.909 53.050 -0.055 0.000 0.853 59 N CB -0.194 38.206 38.487 -0.145 0.000 1.008 59 N HN 0.628 nan 8.380 nan 0.000 0.424 60 R N 0.066 120.461 120.500 -0.176 0.000 2.066 60 R HA -0.001 4.339 4.340 0.001 0.000 0.232 60 R C 2.431 178.618 176.300 -0.189 0.000 1.131 60 R CA 1.284 57.264 56.100 -0.202 0.000 0.955 60 R CB -0.636 29.562 30.300 -0.170 0.000 0.851 60 R HN 0.217 nan 8.270 nan 0.000 0.432 61 G N 1.233 109.893 108.800 -0.234 0.000 2.421 61 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 61 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 61 G C 1.447 175.950 174.900 -0.662 0.000 1.171 61 G CA 0.456 45.322 45.100 -0.391 0.000 0.775 61 G HN 0.109 nan 8.290 nan 0.000 0.543 62 L N 0.549 121.296 121.223 -0.793 0.000 2.131 62 L HA -0.087 4.253 4.340 0.001 0.000 0.210 62 L C 3.137 179.696 176.870 -0.518 0.000 1.092 62 L CA 1.373 55.784 54.840 -0.715 0.000 0.759 62 L CB -0.598 41.161 42.059 -0.500 0.000 0.903 62 L HN 0.166 nan 8.230 nan 0.000 0.435 63 T N -0.769 113.606 114.554 -0.299 0.000 2.833 63 T HA -0.155 4.196 4.350 0.001 0.000 0.269 63 T C 1.985 176.562 174.700 -0.204 0.000 1.054 63 T CA 1.231 63.214 62.100 -0.196 0.000 1.135 63 T CB -0.124 68.707 68.868 -0.062 0.000 0.869 63 T HN 0.082 nan 8.240 nan 0.000 0.466 64 V N 1.085 120.882 119.914 -0.195 0.000 2.358 64 V HA -0.135 3.986 4.120 0.001 0.000 0.246 64 V C 2.611 178.638 176.094 -0.112 0.000 1.047 64 V CA 1.301 63.521 62.300 -0.134 0.000 1.035 64 V CB -0.576 31.192 31.823 -0.091 0.000 0.658 64 V HN 0.331 nan 8.190 nan 0.000 0.452 65 V N -0.460 119.362 119.914 -0.154 0.000 2.307 65 V HA -0.190 3.930 4.120 0.001 0.000 0.245 65 V C 2.402 178.448 176.094 -0.081 0.000 1.045 65 V CA 1.770 64.019 62.300 -0.085 0.000 1.024 65 V CB -0.437 31.376 31.823 -0.017 0.000 0.651 65 V HN 0.388 nan 8.190 nan 0.000 0.449 66 V N 0.505 120.283 119.914 -0.226 0.000 2.295 66 V HA -0.258 3.863 4.120 0.001 0.000 0.246 66 V C 2.745 178.745 176.094 -0.156 0.000 1.049 66 V CA 2.136 64.291 62.300 -0.242 0.000 1.024 66 V CB -1.182 30.360 31.823 -0.468 0.000 0.648 66 V HN 0.551 nan 8.190 nan 0.000 0.447 67 A N -0.543 122.188 122.820 -0.147 0.000 1.933 67 A HA -0.232 4.089 4.320 0.001 0.000 0.218 67 A C 2.108 179.636 177.584 -0.094 0.000 1.175 67 A CA 1.922 53.875 52.037 -0.140 0.000 0.628 67 A CB -0.719 18.188 19.000 -0.154 0.000 0.814 67 A HN 0.532 nan 8.150 nan 0.000 0.444 68 F N 0.838 120.674 119.950 -0.189 0.000 2.126 68 F HA -0.166 4.362 4.527 0.001 0.000 0.299 68 F C 2.241 177.947 175.800 -0.158 0.000 1.096 68 F CA 1.881 59.776 58.000 -0.174 0.000 1.255 68 F CB -0.253 38.636 39.000 -0.185 0.000 0.997 68 F HN 0.123 nan 8.300 nan 0.000 0.479 69 R N 0.139 120.519 120.500 -0.201 0.000 2.237 69 R HA -0.084 4.256 4.340 0.001 0.000 0.219 69 R C 1.608 177.753 176.300 -0.258 0.000 1.080 69 R CA 1.390 57.323 56.100 -0.278 0.000 0.995 69 R CB -0.272 29.954 30.300 -0.123 0.000 0.875 69 R HN 0.500 nan 8.270 nan 0.000 0.462 70 E N -0.304 119.761 120.200 -0.225 0.000 2.460 70 E HA 0.042 4.392 4.350 0.001 0.000 0.200 70 E C 1.335 177.811 176.600 -0.208 0.000 1.011 70 E CA 0.217 56.503 56.400 -0.190 0.000 0.912 70 E CB 0.466 30.069 29.700 -0.163 0.000 0.953 70 E HN 0.264 nan 8.360 nan 0.000 0.494 71 L N 0.557 121.628 121.223 -0.253 0.000 2.556 71 L HA 0.176 4.517 4.340 0.001 0.000 0.226 71 L C 0.328 177.047 176.870 -0.252 0.000 1.089 71 L CA 0.065 54.771 54.840 -0.223 0.000 0.864 71 L CB 0.903 42.845 42.059 -0.194 0.000 1.067 71 L HN -0.109 nan 8.230 nan 0.000 0.477 72 V N 0.145 119.823 119.914 -0.393 0.000 2.581 72 V HA 0.181 4.302 4.120 0.001 0.000 0.303 72 V C 0.085 175.996 176.094 -0.305 0.000 1.041 72 V CA -1.036 61.023 62.300 -0.402 0.000 0.907 72 V CB 1.860 33.233 31.823 -0.751 0.000 0.994 72 V HN 0.125 nan 8.190 nan 0.000 0.442 73 E N 5.024 125.106 120.200 -0.197 0.000 2.414 73 E HA 0.033 4.383 4.350 0.001 0.000 0.263 73 E C -1.688 174.826 176.600 -0.144 0.000 1.000 73 E CA -1.228 55.087 56.400 -0.140 0.000 0.914 73 E CB 0.577 30.223 29.700 -0.090 0.000 0.948 73 E HN 0.436 nan 8.360 nan 0.000 0.444 74 P HA -0.254 nan 4.420 nan 0.000 0.217 74 P C 1.252 178.511 177.300 -0.069 0.000 1.148 74 P CA 1.372 64.415 63.100 -0.095 0.000 0.834 74 P CB 0.115 31.774 31.700 -0.069 0.000 0.783 75 R N 0.168 120.634 120.500 -0.057 0.000 2.173 75 R HA 0.048 4.389 4.340 0.001 0.000 0.208 75 R C 1.309 177.592 176.300 -0.029 0.000 1.035 75 R CA 1.284 57.364 56.100 -0.035 0.000 1.004 75 R CB -0.931 29.354 30.300 -0.025 0.000 0.917 75 R HN 0.165 nan 8.270 nan 0.000 0.462 76 K N 1.066 121.439 120.400 -0.045 0.000 2.487 76 K HA 0.052 4.372 4.320 0.001 0.000 0.192 76 K C 0.365 176.960 176.600 -0.008 0.000 1.027 76 K CA 0.286 56.559 56.287 -0.023 0.000 1.054 76 K CB 0.215 32.695 32.500 -0.034 0.000 0.824 76 K HN 0.301 nan 8.250 nan 0.000 0.510 77 Q N 2.505 122.281 119.800 -0.040 0.000 3.247 77 Q HA -0.005 4.335 4.340 0.001 0.000 0.326 77 Q C -0.382 175.625 176.000 0.012 0.000 1.402 77 Q CA -0.306 55.494 55.803 -0.005 0.000 0.994 77 Q CB 0.076 28.770 28.738 -0.073 0.000 1.647 77 Q HN 0.300 nan 8.270 nan 0.000 0.523 78 D N -0.835 119.582 120.400 0.028 0.000 2.414 78 D HA 0.047 4.688 4.640 0.001 0.000 0.251 78 D C 0.821 177.121 176.300 -0.000 0.000 1.252 78 D CA 0.021 54.030 54.000 0.016 0.000 0.999 78 D CB 0.842 41.656 40.800 0.024 0.000 1.093 78 D HN 0.155 nan 8.370 nan 0.000 0.515 79 A N 0.318 123.144 122.820 0.009 0.000 1.908 79 A HA -0.230 4.090 4.320 0.001 0.000 0.218 79 A C 1.736 179.318 177.584 -0.003 0.000 1.181 79 A CA 2.001 54.045 52.037 0.012 0.000 0.627 79 A CB -0.608 18.421 19.000 0.048 0.000 0.818 79 A HN 0.601 nan 8.150 nan 0.000 0.445 80 D N -0.550 119.861 120.400 0.017 0.000 2.144 80 D HA -0.044 4.597 4.640 0.001 0.000 0.200 80 D C 2.264 178.565 176.300 0.001 0.000 0.978 80 D CA 1.408 55.426 54.000 0.030 0.000 0.833 80 D CB -0.373 40.451 40.800 0.040 0.000 0.961 80 D HN 0.345 nan 8.370 nan 0.000 0.470 81 S N 0.057 115.760 115.700 0.004 0.000 2.368 81 S HA -0.025 4.446 4.470 0.001 0.000 0.225 81 S C 2.086 176.551 174.600 -0.226 0.000 1.030 81 S CA 0.499 58.702 58.200 0.006 0.000 0.999 81 S CB -0.088 63.229 63.200 0.195 0.000 0.844 81 S HN 0.237 nan 8.310 nan 0.000 0.459 82 L N 0.808 121.873 121.223 -0.263 0.000 2.156 82 L HA -0.092 4.248 4.340 0.001 0.000 0.208 82 L C 2.676 179.008 176.870 -0.896 0.000 1.095 82 L CA 1.030 55.472 54.840 -0.663 0.000 0.770 82 L CB -0.513 41.098 42.059 -0.747 0.000 0.914 82 L HN 0.292 nan 8.230 nan 0.000 0.439 83 Q N 0.551 120.095 119.800 -0.427 0.000 2.084 83 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 83 Q C 2.309 178.235 176.000 -0.123 0.000 0.978 83 Q CA 1.701 57.432 55.803 -0.120 0.000 0.844 83 Q CB 0.005 28.813 28.738 0.116 0.000 0.898 83 Q HN 0.269 nan 8.270 nan 0.000 0.426 84 R N -0.820 119.612 120.500 -0.115 0.000 2.092 84 R HA -0.031 4.310 4.340 0.001 0.000 0.231 84 R C 2.203 178.361 176.300 -0.236 0.000 1.119 84 R CA 0.980 57.035 56.100 -0.075 0.000 0.970 84 R CB -0.370 29.944 30.300 0.024 0.000 0.864 84 R HN 0.307 nan 8.270 nan 0.000 0.440 85 A N 0.654 123.164 122.820 -0.518 0.000 1.902 85 A HA -0.162 4.158 4.320 0.001 0.000 0.217 85 A C 1.624 179.084 177.584 -0.207 0.000 1.181 85 A CA 0.929 52.603 52.037 -0.605 0.000 0.623 85 A CB -0.646 17.709 19.000 -1.075 0.000 0.818 85 A HN 0.382 nan 8.150 nan 0.000 0.443 86 W N 0.343 121.549 121.300 -0.156 0.000 2.388 86 W HA -0.053 4.608 4.660 0.001 0.000 0.294 86 W C 2.436 179.057 176.519 0.169 0.000 1.212 86 W CA 1.461 58.815 57.345 0.014 0.000 1.271 86 W CB -1.554 27.766 29.460 -0.233 0.000 1.126 86 W HN 0.315 nan 8.180 nan 0.000 0.535 87 T N 0.703 115.378 114.554 0.201 0.000 2.737 87 T HA -0.127 4.224 4.350 0.001 0.000 0.265 87 T C 2.033 176.803 174.700 0.117 0.000 1.038 87 T CA 1.632 63.787 62.100 0.092 0.000 1.144 87 T CB -0.533 68.074 68.868 -0.436 0.000 0.866 87 T HN -0.165 nan 8.240 nan 0.000 0.434 88 V N 1.385 121.338 119.914 0.066 0.000 2.490 88 V HA -0.079 4.041 4.120 0.001 0.000 0.250 88 V C 2.790 179.004 176.094 0.199 0.000 1.061 88 V CA 1.840 64.204 62.300 0.107 0.000 1.064 88 V CB -1.244 30.624 31.823 0.074 0.000 0.670 88 V HN 0.593 nan 8.190 nan 0.000 0.461 89 G N -1.520 107.401 108.800 0.203 0.000 2.408 89 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 89 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 89 G C 1.363 176.436 174.900 0.289 0.000 1.150 89 G CA 0.379 45.599 45.100 0.200 0.000 0.776 89 G HN 0.597 nan 8.290 nan 0.000 0.542 90 W N -0.042 121.472 121.300 0.357 0.000 2.519 90 W HA 0.032 4.692 4.660 0.001 0.000 0.266 90 W C 2.579 179.176 176.519 0.131 0.000 1.253 90 W CA 0.061 57.543 57.345 0.227 0.000 1.274 90 W CB -0.124 29.360 29.460 0.040 0.000 1.114 90 W HN 0.163 nan 8.180 nan 0.000 0.596 91 C N -1.115 118.341 119.300 0.259 0.000 2.440 91 C HA -0.156 4.304 4.460 0.001 0.000 0.278 91 C C 2.613 177.739 174.990 0.227 0.000 1.295 91 C CA 0.856 59.899 59.018 0.043 0.000 1.738 91 C CB -1.228 26.315 27.740 -0.327 0.000 1.987 91 C HN 0.138 nan 8.230 nan 0.000 0.492 92 V N 0.974 121.115 119.914 0.378 0.000 2.407 92 V HA -0.175 3.946 4.120 0.001 0.000 0.248 92 V C 2.504 178.752 176.094 0.258 0.000 1.055 92 V CA 1.794 64.315 62.300 0.369 0.000 1.049 92 V CB -0.631 31.319 31.823 0.212 0.000 0.662 92 V HN 0.529 nan 8.190 nan 0.000 0.455 93 E N 0.046 120.394 120.200 0.247 0.000 2.150 93 E HA -0.105 4.246 4.350 0.001 0.000 0.193 93 E C 2.218 178.974 176.600 0.261 0.000 0.985 93 E CA 0.924 57.478 56.400 0.256 0.000 0.814 93 E CB -0.178 29.690 29.700 0.280 0.000 0.752 93 E HN 0.524 nan 8.360 nan 0.000 0.466 94 L N 0.292 121.666 121.223 0.252 0.000 2.093 94 L HA -0.154 4.187 4.340 0.001 0.000 0.208 94 L C 2.535 179.443 176.870 0.064 0.000 1.085 94 L CA 0.407 55.341 54.840 0.156 0.000 0.755 94 L CB -0.373 41.739 42.059 0.088 0.000 0.904 94 L HN 0.139 nan 8.230 nan 0.000 0.435 95 L N 0.250 121.491 121.223 0.029 0.000 2.046 95 L HA -0.251 4.089 4.340 0.001 0.000 0.208 95 L C 2.597 179.238 176.870 -0.382 0.000 1.077 95 L CA 1.869 56.612 54.840 -0.161 0.000 0.747 95 L CB -0.570 41.474 42.059 -0.024 0.000 0.896 95 L HN 0.248 nan 8.230 nan 0.000 0.432 96 Q N -0.202 119.560 119.800 -0.064 0.000 2.061 96 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 96 Q C 2.135 178.174 176.000 0.065 0.000 0.984 96 Q CA 2.405 58.251 55.803 0.072 0.000 0.846 96 Q CB -0.546 28.330 28.738 0.230 0.000 0.902 96 Q HN 0.562 nan 8.270 nan 0.000 0.421 97 A N -0.085 122.793 122.820 0.097 0.000 1.902 97 A HA -0.144 4.176 4.320 0.001 0.000 0.217 97 A C 1.998 179.657 177.584 0.124 0.000 1.181 97 A CA 1.437 53.544 52.037 0.116 0.000 0.623 97 A CB -1.110 17.966 19.000 0.127 0.000 0.818 97 A HN 0.634 nan 8.150 nan 0.000 0.443 98 F N 0.343 120.243 119.950 -0.083 0.000 2.069 98 F HA -0.183 4.345 4.527 0.001 0.000 0.298 98 F C 1.827 177.653 175.800 0.043 0.000 1.113 98 F CA 1.535 59.492 58.000 -0.072 0.000 1.214 98 F CB -0.731 38.152 39.000 -0.195 0.000 0.978 98 F HN 0.200 nan 8.300 nan 0.000 0.474 99 F N 0.832 120.618 119.950 -0.274 0.000 2.134 99 F HA -0.167 4.361 4.527 0.001 0.000 0.299 99 F C 2.388 178.069 175.800 -0.198 0.000 1.097 99 F CA 1.158 58.913 58.000 -0.409 0.000 1.264 99 F CB -1.530 37.280 39.000 -0.316 0.000 1.001 99 F HN 0.032 nan 8.300 nan 0.000 0.479 100 L N -0.936 120.366 121.223 0.131 0.000 2.056 100 L HA -0.181 4.159 4.340 0.001 0.000 0.207 100 L C 2.423 179.361 176.870 0.113 0.000 1.078 100 L CA 0.806 55.719 54.840 0.123 0.000 0.749 100 L CB -1.097 41.047 42.059 0.141 0.000 0.901 100 L HN -0.037 nan 8.230 nan 0.000 0.433 101 V N 0.443 120.432 119.914 0.124 0.000 2.295 101 V HA -0.303 3.817 4.120 0.001 0.000 0.246 101 V C 2.821 178.971 176.094 0.094 0.000 1.049 101 V CA 1.954 64.359 62.300 0.177 0.000 1.024 101 V CB -0.889 31.060 31.823 0.211 0.000 0.648 101 V HN 0.480 nan 8.190 nan 0.000 0.447 102 A N -0.158 122.666 122.820 0.007 0.000 1.877 102 A HA -0.241 4.080 4.320 0.001 0.000 0.216 102 A C 2.007 179.543 177.584 -0.080 0.000 1.186 102 A CA 1.989 53.989 52.037 -0.060 0.000 0.620 102 A CB -0.694 18.206 19.000 -0.167 0.000 0.822 102 A HN 0.531 nan 8.150 nan 0.000 0.443 103 D N 0.329 120.694 120.400 -0.058 0.000 2.123 103 D HA -0.132 4.509 4.640 0.001 0.000 0.196 103 D C 1.347 177.628 176.300 -0.032 0.000 0.992 103 D CA 1.433 55.406 54.000 -0.044 0.000 0.833 103 D CB -0.436 40.357 40.800 -0.012 0.000 0.954 103 D HN 0.375 nan 8.370 nan 0.000 0.455 104 D N 0.097 120.502 120.400 0.009 0.000 2.144 104 D HA -0.082 4.558 4.640 0.001 0.000 0.199 104 D C 2.283 178.486 176.300 -0.162 0.000 0.984 104 D CA 0.362 54.394 54.000 0.053 0.000 0.834 104 D CB -0.149 40.782 40.800 0.218 0.000 0.955 104 D HN 0.295 nan 8.370 nan 0.000 0.465 105 I N 0.318 120.641 120.570 -0.412 0.000 2.163 105 I HA -0.236 3.934 4.170 0.001 0.000 0.240 105 I C 2.506 178.401 176.117 -0.370 0.000 1.081 105 I CA 0.827 61.647 61.300 -0.800 0.000 1.353 105 I CB -0.206 37.462 38.000 -0.554 0.000 1.054 105 I HN -0.070 nan 8.210 nan 0.000 0.407 106 M N 0.680 120.161 119.600 -0.197 0.000 2.202 106 M HA -0.212 4.268 4.480 0.001 0.000 0.262 106 M C 1.006 177.267 176.300 -0.065 0.000 1.063 106 M CA 1.770 57.005 55.300 -0.108 0.000 1.097 106 M CB -0.646 31.909 32.600 -0.076 0.000 1.382 106 M HN 0.368 nan 8.290 nan 0.000 0.413 107 D N -1.774 118.597 120.400 -0.049 0.000 2.424 107 D HA 0.106 4.746 4.640 0.001 0.000 0.220 107 D C -0.079 176.237 176.300 0.027 0.000 1.150 107 D CA -0.054 53.944 54.000 -0.004 0.000 0.831 107 D CB -0.053 40.753 40.800 0.011 0.000 0.981 107 D HN 0.020 nan 8.370 nan 0.000 0.500 108 S N -0.659 115.057 115.700 0.026 0.000 3.631 108 S HA -0.192 4.278 4.470 0.001 0.000 0.366 108 S C 0.233 174.950 174.600 0.195 0.000 0.993 108 S CA 0.525 58.809 58.200 0.140 0.000 1.167 108 S CB -2.086 61.174 63.200 0.100 0.000 0.909 108 S HN 0.478 nan 8.310 nan 0.000 0.478 109 S N 0.110 115.942 115.700 0.219 0.000 2.600 109 S HA 0.442 4.912 4.470 0.001 0.000 0.265 109 S C 1.555 176.277 174.600 0.204 0.000 1.325 109 S CA -0.542 57.770 58.200 0.186 0.000 1.002 109 S CB 0.752 64.053 63.200 0.169 0.000 0.921 109 S HN 0.443 nan 8.310 nan 0.000 0.554 110 L N 0.461 121.747 121.223 0.105 0.000 2.362 110 L HA 0.170 4.511 4.340 0.001 0.000 0.204 110 L C 1.102 177.998 176.870 0.044 0.000 1.060 110 L CA 0.408 55.272 54.840 0.040 0.000 0.827 110 L CB -0.013 42.057 42.059 0.018 0.000 1.027 110 L HN 0.748 nan 8.230 nan 0.000 0.474 111 T N -1.708 112.888 114.554 0.071 0.000 2.901 111 T HA 0.689 5.040 4.350 0.001 0.000 0.293 111 T C -0.775 173.984 174.700 0.099 0.000 1.084 111 T CA -0.781 61.367 62.100 0.079 0.000 1.008 111 T CB 2.941 71.840 68.868 0.052 0.000 1.170 111 T HN 0.042 nan 8.240 nan 0.000 0.509 112 R N 0.318 120.879 120.500 0.101 0.000 2.515 112 R HA 0.573 4.913 4.340 0.001 0.000 0.278 112 R C -0.473 175.861 176.300 0.057 0.000 1.107 112 R CA -0.440 55.717 56.100 0.095 0.000 0.945 112 R CB 0.625 31.011 30.300 0.144 0.000 1.219 112 R HN 0.837 nan 8.270 nan 0.000 0.434 113 R N 3.312 123.831 120.500 0.032 0.000 3.641 113 R HA -0.237 4.104 4.340 0.001 0.000 0.286 113 R C 0.817 177.114 176.300 -0.005 0.000 1.153 113 R CA 1.185 57.284 56.100 -0.001 0.000 0.775 113 R CB -1.799 28.485 30.300 -0.027 0.000 1.215 113 R HN 1.305 nan 8.270 nan 0.000 0.474 114 G N -0.684 108.123 108.800 0.012 0.000 2.363 114 G HA2 -0.429 3.531 3.960 0.001 0.000 0.238 114 G HA3 -0.429 3.531 3.960 0.001 0.000 0.238 114 G C 0.173 175.087 174.900 0.022 0.000 1.062 114 G CA 0.681 45.788 45.100 0.012 0.000 0.629 114 G HN 0.647 nan 8.290 nan 0.000 0.514 115 Q N 0.730 120.545 119.800 0.024 0.000 2.199 115 Q HA 0.721 5.061 4.340 0.001 0.000 0.232 115 Q C 0.446 176.513 176.000 0.111 0.000 0.969 115 Q CA -1.008 54.827 55.803 0.053 0.000 0.925 115 Q CB 1.250 29.991 28.738 0.005 0.000 1.198 115 Q HN 0.430 nan 8.270 nan 0.000 0.494 116 I N 1.207 121.870 120.570 0.156 0.000 2.683 116 I HA -0.037 4.134 4.170 0.001 0.000 0.286 116 I C 0.049 176.310 176.117 0.239 0.000 1.175 116 I CA -0.627 60.759 61.300 0.142 0.000 1.429 116 I CB 0.336 38.396 38.000 0.099 0.000 1.371 116 I HN 0.695 nan 8.210 nan 0.000 0.569 117 C N 6.534 125.929 119.300 0.159 0.000 2.611 117 C HA -0.110 4.351 4.460 0.001 0.000 0.416 117 C C 1.831 176.979 174.990 0.263 0.000 1.366 117 C CA -0.377 58.800 59.018 0.266 0.000 1.761 117 C CB -0.230 27.673 27.740 0.273 0.000 2.619 117 C HN 0.987 nan 8.230 nan 0.000 0.606 118 W N 2.934 124.363 121.300 0.215 0.000 2.290 118 W HA -0.303 4.357 4.660 0.001 0.000 0.323 118 W C 2.082 178.597 176.519 -0.007 0.000 1.260 118 W CA 2.455 59.803 57.345 0.005 0.000 1.266 118 W CB -0.555 28.963 29.460 0.096 0.000 1.149 118 W HN 0.998 nan 8.180 nan 0.000 0.482 119 Y N 0.866 121.135 120.300 -0.052 0.000 2.403 119 Y HA -0.130 4.421 4.550 0.001 0.000 0.291 119 Y C 2.175 177.959 175.900 -0.192 0.000 1.143 119 Y CA 1.602 59.584 58.100 -0.196 0.000 1.257 119 Y CB -1.424 37.019 38.460 -0.029 0.000 0.984 119 Y HN -0.014 nan 8.280 nan 0.000 0.550 120 Q N 1.122 120.432 119.800 -0.816 0.000 2.472 120 Q HA 0.025 4.365 4.340 0.001 0.000 0.208 120 Q C 0.142 175.913 176.000 -0.382 0.000 0.958 120 Q CA 0.477 55.875 55.803 -0.674 0.000 0.932 120 Q CB 0.049 28.439 28.738 -0.580 0.000 1.007 120 Q HN 0.474 nan 8.270 nan 0.000 0.508 121 K N 1.752 121.911 120.400 -0.401 0.000 2.382 121 K HA 0.191 4.512 4.320 0.001 0.000 0.275 121 K C -2.358 174.039 176.600 -0.339 0.000 1.009 121 K CA -1.798 54.270 56.287 -0.365 0.000 0.970 121 K CB -0.265 31.913 32.500 -0.536 0.000 0.934 121 K HN -0.087 nan 8.250 nan 0.000 0.479 122 P HA -0.066 nan 4.420 nan 0.000 0.261 122 P C 0.626 177.807 177.300 -0.198 0.000 1.183 122 P CA 0.941 63.936 63.100 -0.175 0.000 0.761 122 P CB 0.308 31.937 31.700 -0.118 0.000 0.785 123 G N 1.281 109.982 108.800 -0.166 0.000 2.179 123 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 123 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 123 G C 0.662 175.437 174.900 -0.207 0.000 0.977 123 G CA 0.288 45.297 45.100 -0.152 0.000 0.641 123 G HN 0.416 nan 8.290 nan 0.000 0.533 124 V N -0.047 119.684 119.914 -0.305 0.000 2.868 124 V HA 0.636 4.757 4.120 0.001 0.000 0.227 124 V C 2.562 178.537 176.094 -0.199 0.000 1.136 124 V CA 1.932 64.004 62.300 -0.380 0.000 1.206 124 V CB -0.719 30.593 31.823 -0.850 0.000 0.997 124 V HN 1.979 nan 8.190 nan 0.000 0.505 125 G N 0.629 109.333 108.800 -0.161 0.000 2.582 125 G HA2 -0.321 3.639 3.960 0.001 0.000 0.288 125 G HA3 -0.321 3.639 3.960 0.001 0.000 0.288 125 G C 0.656 175.599 174.900 0.072 0.000 1.247 125 G CA 0.572 45.670 45.100 -0.004 0.000 0.972 125 G HN 0.412 nan 8.290 nan 0.000 0.557 126 L N 1.069 122.330 121.223 0.062 0.000 2.456 126 L HA 0.016 4.357 4.340 0.001 0.000 0.224 126 L C 2.185 179.089 176.870 0.057 0.000 1.148 126 L CA 1.159 56.032 54.840 0.056 0.000 0.825 126 L CB -0.452 41.630 42.059 0.038 0.000 0.937 126 L HN 0.416 nan 8.230 nan 0.000 0.450 127 D N 0.735 121.161 120.400 0.042 0.000 2.309 127 D HA -0.129 4.512 4.640 0.001 0.000 0.212 127 D C 2.182 178.557 176.300 0.126 0.000 0.968 127 D CA 1.115 55.153 54.000 0.063 0.000 0.882 127 D CB 0.131 40.953 40.800 0.036 0.000 0.918 127 D HN 0.306 nan 8.370 nan 0.000 0.503 128 A N 0.263 123.167 122.820 0.140 0.000 2.125 128 A HA -0.111 4.210 4.320 0.001 0.000 0.219 128 A C 2.199 179.927 177.584 0.239 0.000 1.156 128 A CA 0.508 52.716 52.037 0.285 0.000 0.671 128 A CB -0.567 18.626 19.000 0.322 0.000 0.794 128 A HN 0.223 nan 8.150 nan 0.000 0.459 129 I N -0.425 120.236 120.570 0.152 0.000 2.252 129 I HA -0.231 3.940 4.170 0.001 0.000 0.245 129 I C 2.371 178.585 176.117 0.162 0.000 1.102 129 I CA 1.596 62.978 61.300 0.136 0.000 1.385 129 I CB -0.285 37.769 38.000 0.089 0.000 1.064 129 I HN 0.408 nan 8.210 nan 0.000 0.414 130 N N 0.766 119.552 118.700 0.144 0.000 2.216 130 N HA -0.185 4.556 4.740 0.001 0.000 0.183 130 N C 1.455 177.058 175.510 0.154 0.000 1.017 130 N CA 1.303 54.431 53.050 0.131 0.000 0.861 130 N CB -0.019 38.529 38.487 0.102 0.000 0.986 130 N HN 0.183 nan 8.380 nan 0.000 0.428 131 D N 0.106 120.629 120.400 0.205 0.000 2.117 131 D HA -0.113 4.528 4.640 0.001 0.000 0.197 131 D C 1.784 178.195 176.300 0.186 0.000 0.987 131 D CA 1.278 55.404 54.000 0.210 0.000 0.829 131 D CB -0.521 40.499 40.800 0.366 0.000 0.961 131 D HN 0.412 nan 8.370 nan 0.000 0.460 132 A N 1.522 124.491 122.820 0.249 0.000 1.908 132 A HA -0.212 4.108 4.320 0.001 0.000 0.218 132 A C 1.985 179.801 177.584 0.386 0.000 1.181 132 A CA 1.453 53.697 52.037 0.344 0.000 0.627 132 A CB -0.493 18.710 19.000 0.337 0.000 0.818 132 A HN 0.129 nan 8.150 nan 0.000 0.445 133 N N 0.078 118.935 118.700 0.262 0.000 2.223 133 N HA -0.081 4.660 4.740 0.001 0.000 0.185 133 N C 1.628 177.127 175.510 -0.019 0.000 1.016 133 N CA 1.133 54.236 53.050 0.089 0.000 0.863 133 N CB -0.482 38.066 38.487 0.102 0.000 0.983 133 N HN 0.514 nan 8.380 nan 0.000 0.429 134 L N 0.606 121.851 121.223 0.036 0.000 2.083 134 L HA -0.099 4.242 4.340 0.001 0.000 0.209 134 L C 2.196 179.052 176.870 -0.022 0.000 1.083 134 L CA 0.704 55.549 54.840 0.008 0.000 0.752 134 L CB -0.346 41.732 42.059 0.031 0.000 0.899 134 L HN 0.115 nan 8.230 nan 0.000 0.433 135 L N -0.464 120.759 121.223 -0.001 0.000 2.046 135 L HA -0.255 4.085 4.340 0.001 0.000 0.208 135 L C 2.642 179.450 176.870 -0.103 0.000 1.077 135 L CA 1.478 56.311 54.840 -0.010 0.000 0.747 135 L CB -0.501 41.603 42.059 0.076 0.000 0.896 135 L HN 0.342 nan 8.230 nan 0.000 0.432 136 E N 0.350 120.391 120.200 -0.264 0.000 2.051 136 E HA -0.257 4.094 4.350 0.001 0.000 0.192 136 E C 2.215 178.714 176.600 -0.169 0.000 0.991 136 E CA 1.213 57.338 56.400 -0.457 0.000 0.799 136 E CB -0.014 29.029 29.700 -1.095 0.000 0.748 136 E HN 0.455 nan 8.360 nan 0.000 0.449 137 A N 0.628 123.393 122.820 -0.093 0.000 1.940 137 A HA -0.205 4.115 4.320 0.001 0.000 0.219 137 A C 2.472 180.063 177.584 0.012 0.000 1.176 137 A CA 1.445 53.500 52.037 0.030 0.000 0.631 137 A CB -0.980 18.021 19.000 0.001 0.000 0.814 137 A HN 0.539 nan 8.150 nan 0.000 0.446 138 C N -0.728 118.539 119.300 -0.055 0.000 2.411 138 C HA -0.105 4.356 4.460 0.001 0.000 0.279 138 C C 2.507 177.410 174.990 -0.144 0.000 1.288 138 C CA 0.858 59.833 59.018 -0.072 0.000 1.764 138 C CB -1.472 26.227 27.740 -0.070 0.000 1.974 138 C HN 0.638 nan 8.230 nan 0.000 0.498 139 I N -0.209 120.198 120.570 -0.271 0.000 2.118 139 I HA -0.285 3.886 4.170 0.001 0.000 0.241 139 I C 2.250 178.015 176.117 -0.588 0.000 1.070 139 I CA 2.046 63.023 61.300 -0.539 0.000 1.327 139 I CB -0.525 36.929 38.000 -0.910 0.000 1.034 139 I HN 0.319 nan 8.210 nan 0.000 0.405 140 Y N 0.374 120.586 120.300 -0.146 0.000 2.352 140 Y HA -0.117 4.434 4.550 0.001 0.000 0.292 140 Y C 2.621 178.514 175.900 -0.012 0.000 1.136 140 Y CA 0.851 58.899 58.100 -0.086 0.000 1.227 140 Y CB -0.539 37.879 38.460 -0.070 0.000 0.991 140 Y HN 0.030 nan 8.280 nan 0.000 0.545 141 R N -0.171 120.368 120.500 0.066 0.000 2.075 141 R HA -0.097 4.244 4.340 0.001 0.000 0.232 141 R C 2.082 178.428 176.300 0.077 0.000 1.126 141 R CA 1.239 57.380 56.100 0.067 0.000 0.963 141 R CB -0.495 29.823 30.300 0.031 0.000 0.858 141 R HN 0.357 nan 8.270 nan 0.000 0.435 142 L N 0.585 121.827 121.223 0.031 0.000 2.056 142 L HA -0.171 4.169 4.340 0.001 0.000 0.207 142 L C 2.368 179.342 176.870 0.173 0.000 1.078 142 L CA 1.097 55.997 54.840 0.100 0.000 0.749 142 L CB -0.366 41.672 42.059 -0.035 0.000 0.901 142 L HN 0.205 nan 8.230 nan 0.000 0.433 143 L N -0.087 121.181 121.223 0.075 0.000 2.046 143 L HA -0.264 4.077 4.340 0.001 0.000 0.208 143 L C 2.714 179.801 176.870 0.363 0.000 1.077 143 L CA 1.491 56.446 54.840 0.190 0.000 0.747 143 L CB -0.485 41.633 42.059 0.098 0.000 0.896 143 L HN 0.282 nan 8.230 nan 0.000 0.432 144 K N 0.619 121.212 120.400 0.322 0.000 2.057 144 K HA -0.158 4.162 4.320 0.001 0.000 0.206 144 K C 2.127 178.750 176.600 0.038 0.000 1.050 144 K CA 1.179 57.589 56.287 0.205 0.000 0.935 144 K CB -0.037 32.576 32.500 0.189 0.000 0.715 144 K HN 0.223 nan 8.250 nan 0.000 0.439 145 L N -0.194 121.080 121.223 0.085 0.000 2.201 145 L HA -0.137 4.204 4.340 0.001 0.000 0.212 145 L C 1.399 178.190 176.870 -0.130 0.000 1.105 145 L CA 1.008 55.835 54.840 -0.023 0.000 0.775 145 L CB -0.056 42.008 42.059 0.007 0.000 0.913 145 L HN 0.253 nan 8.230 nan 0.000 0.440 146 Y N -3.284 117.023 120.300 0.012 0.000 2.467 146 Y HA 0.099 4.650 4.550 0.001 0.000 0.259 146 Y C 1.763 177.676 175.900 0.022 0.000 1.084 146 Y CA -0.173 57.942 58.100 0.026 0.000 1.275 146 Y CB 0.411 38.912 38.460 0.068 0.000 1.208 146 Y HN 0.044 nan 8.280 nan 0.000 0.511 147 C N -0.765 118.632 119.300 0.162 0.000 3.525 147 C HA 0.277 4.737 4.460 0.001 0.000 0.289 147 C C 2.280 177.144 174.990 -0.211 0.000 1.496 147 C CA -0.652 58.420 59.018 0.090 0.000 1.804 147 C CB -0.014 27.935 27.740 0.347 0.000 2.708 147 C HN 0.278 nan 8.230 nan 0.000 0.642 148 R N 2.341 122.571 120.500 -0.451 0.000 2.119 148 R HA -0.152 4.189 4.340 0.001 0.000 0.246 148 R C 1.437 177.385 176.300 -0.586 0.000 1.146 148 R CA 1.647 57.198 56.100 -0.915 0.000 0.962 148 R CB -0.261 29.727 30.300 -0.520 0.000 0.863 148 R HN 0.658 nan 8.270 nan 0.000 0.442 149 E N 0.102 120.108 120.200 -0.324 0.000 2.489 149 E HA -0.013 4.337 4.350 0.001 0.000 0.193 149 E C 0.042 176.516 176.600 -0.209 0.000 1.057 149 E CA -0.107 56.162 56.400 -0.220 0.000 0.866 149 E CB 0.275 29.885 29.700 -0.150 0.000 0.916 149 E HN 0.220 nan 8.360 nan 0.000 0.500 150 Q N 1.016 120.641 119.800 -0.292 0.000 2.299 150 Q HA 0.076 4.416 4.340 0.001 0.000 0.246 150 Q C -1.541 174.233 176.000 -0.377 0.000 0.935 150 Q CA -1.783 53.748 55.803 -0.453 0.000 0.887 150 Q CB 0.454 28.596 28.738 -0.994 0.000 1.223 150 Q HN 0.023 nan 8.270 nan 0.000 0.439 151 P HA -0.118 nan 4.420 nan 0.000 0.226 151 P C 0.439 177.737 177.300 -0.004 0.000 1.153 151 P CA 1.212 64.261 63.100 -0.084 0.000 0.777 151 P CB 0.046 31.750 31.700 0.007 0.000 0.794 152 Y N -4.254 116.124 120.300 0.130 0.000 2.468 152 Y HA 0.237 4.787 4.550 0.001 0.000 0.268 152 Y C 2.158 178.117 175.900 0.098 0.000 1.177 152 Y CA -1.658 56.503 58.100 0.101 0.000 1.265 152 Y CB -1.660 36.895 38.460 0.158 0.000 1.103 152 Y HN -0.239 nan 8.280 nan 0.000 0.522 153 Y N 1.734 122.007 120.300 -0.045 0.000 2.014 153 Y HA -0.315 4.236 4.550 0.001 0.000 0.272 153 Y C 2.252 178.193 175.900 0.067 0.000 1.164 153 Y CA 2.103 60.220 58.100 0.029 0.000 1.114 153 Y CB -0.774 37.658 38.460 -0.045 0.000 0.961 153 Y HN 0.317 nan 8.280 nan 0.000 0.489 154 L N 1.192 122.371 121.223 -0.075 0.000 2.079 154 L HA -0.236 4.104 4.340 0.001 0.000 0.210 154 L C 1.957 178.734 176.870 -0.154 0.000 1.081 154 L CA 1.996 56.731 54.840 -0.176 0.000 0.752 154 L CB -1.131 40.894 42.059 -0.056 0.000 0.896 154 L HN 0.272 nan 8.230 nan 0.000 0.433 155 N N -0.324 118.277 118.700 -0.166 0.000 2.120 155 N HA -0.174 4.566 4.740 0.001 0.000 0.188 155 N C 1.903 177.220 175.510 -0.321 0.000 1.024 155 N CA 1.800 54.599 53.050 -0.418 0.000 0.852 155 N CB -0.316 37.657 38.487 -0.856 0.000 1.003 155 N HN 0.410 nan 8.380 nan 0.000 0.424 156 L N 0.632 121.811 121.223 -0.074 0.000 2.093 156 L HA -0.053 4.287 4.340 0.001 0.000 0.208 156 L C 2.228 179.267 176.870 0.282 0.000 1.085 156 L CA 0.661 55.604 54.840 0.172 0.000 0.755 156 L CB -0.344 41.899 42.059 0.307 0.000 0.904 156 L HN 0.094 nan 8.230 nan 0.000 0.435 157 I N -0.028 120.594 120.570 0.087 0.000 2.127 157 I HA -0.310 3.860 4.170 0.001 0.000 0.241 157 I C 2.474 178.731 176.117 0.233 0.000 1.075 157 I CA 1.529 62.927 61.300 0.162 0.000 1.334 157 I CB -0.267 37.670 38.000 -0.105 0.000 1.040 157 I HN 0.285 nan 8.210 nan 0.000 0.405 158 E N 0.328 120.580 120.200 0.086 0.000 2.110 158 E HA -0.247 4.103 4.350 0.001 0.000 0.193 158 E C 2.092 178.796 176.600 0.174 0.000 0.988 158 E CA 1.030 57.485 56.400 0.091 0.000 0.804 158 E CB -0.145 29.564 29.700 0.016 0.000 0.745 158 E HN 0.316 nan 8.360 nan 0.000 0.458 159 L N 0.187 121.516 121.223 0.177 0.000 2.017 159 L HA -0.144 4.197 4.340 0.001 0.000 0.208 159 L C 1.952 178.958 176.870 0.227 0.000 1.073 159 L CA 1.678 56.647 54.840 0.214 0.000 0.745 159 L CB -0.471 41.672 42.059 0.140 0.000 0.894 159 L HN -0.014 nan 8.230 nan 0.000 0.432 160 F N -0.696 119.400 119.950 0.244 0.000 2.146 160 F HA -0.175 4.353 4.527 0.001 0.000 0.298 160 F C 2.254 178.261 175.800 0.345 0.000 1.096 160 F CA 1.527 59.686 58.000 0.266 0.000 1.275 160 F CB -0.474 38.612 39.000 0.143 0.000 1.008 160 F HN 0.024 nan 8.300 nan 0.000 0.480 161 L N -0.521 120.999 121.223 0.495 0.000 2.017 161 L HA -0.251 4.089 4.340 0.001 0.000 0.208 161 L C 2.566 179.608 176.870 0.286 0.000 1.073 161 L CA 1.535 56.572 54.840 0.327 0.000 0.745 161 L CB -0.735 41.409 42.059 0.142 0.000 0.894 161 L HN 0.191 nan 8.230 nan 0.000 0.432 162 Q N -0.266 119.686 119.800 0.254 0.000 2.124 162 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 162 Q C 2.246 178.357 176.000 0.185 0.000 0.977 162 Q CA 1.977 57.904 55.803 0.206 0.000 0.850 162 Q CB 0.091 28.947 28.738 0.198 0.000 0.901 162 Q HN 0.440 nan 8.270 nan 0.000 0.429 163 S N 0.201 116.105 115.700 0.339 0.000 2.382 163 S HA -0.109 4.362 4.470 0.001 0.000 0.228 163 S C 2.031 176.874 174.600 0.406 0.000 1.027 163 S CA 1.188 59.648 58.200 0.433 0.000 0.991 163 S CB -0.108 63.410 63.200 0.531 0.000 0.823 163 S HN 0.353 nan 8.310 nan 0.000 0.469 164 S N 0.693 116.664 115.700 0.451 0.000 2.345 164 S HA -0.087 4.384 4.470 0.001 0.000 0.220 164 S C 1.640 176.446 174.600 0.343 0.000 1.031 164 S CA 1.131 59.652 58.200 0.535 0.000 0.996 164 S CB -0.559 62.950 63.200 0.514 0.000 0.882 164 S HN 0.620 nan 8.310 nan 0.000 0.445 165 Y N 2.797 123.199 120.300 0.171 0.000 2.081 165 Y HA -0.231 4.319 4.550 0.001 0.000 0.280 165 Y C 2.518 178.446 175.900 0.046 0.000 1.163 165 Y CA 1.769 59.922 58.100 0.089 0.000 1.135 165 Y CB -0.614 37.876 38.460 0.050 0.000 0.970 165 Y HN 0.165 nan 8.280 nan 0.000 0.498 166 Q N -0.585 119.158 119.800 -0.095 0.000 2.061 166 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 166 Q C 2.220 178.174 176.000 -0.077 0.000 0.984 166 Q CA 2.334 58.039 55.803 -0.163 0.000 0.846 166 Q CB -0.996 27.494 28.738 -0.414 0.000 0.902 166 Q HN 0.504 nan 8.270 nan 0.000 0.421 167 T N 1.442 115.959 114.554 -0.062 0.000 2.821 167 T HA -0.122 4.228 4.350 0.001 0.000 0.267 167 T C 1.651 176.179 174.700 -0.286 0.000 1.046 167 T CA 1.355 63.327 62.100 -0.213 0.000 1.139 167 T CB -0.083 68.419 68.868 -0.611 0.000 0.871 167 T HN 0.377 nan 8.240 nan 0.000 0.454 168 E N 0.371 120.443 120.200 -0.214 0.000 2.152 168 E HA -0.011 4.339 4.350 0.001 0.000 0.192 168 E C 2.026 178.503 176.600 -0.204 0.000 0.983 168 E CA 0.468 56.762 56.400 -0.178 0.000 0.818 168 E CB -0.038 29.635 29.700 -0.045 0.000 0.758 168 E HN 0.292 nan 8.360 nan 0.000 0.467 169 I N 0.750 121.140 120.570 -0.300 0.000 2.252 169 I HA -0.119 4.052 4.170 0.001 0.000 0.245 169 I C 2.396 178.376 176.117 -0.228 0.000 1.102 169 I CA 1.300 62.403 61.300 -0.328 0.000 1.385 169 I CB -1.333 36.365 38.000 -0.504 0.000 1.064 169 I HN 0.130 nan 8.210 nan 0.000 0.414 170 G N -0.096 108.622 108.800 -0.137 0.000 2.408 170 G HA2 -0.308 3.653 3.960 0.001 0.000 0.217 170 G HA3 -0.308 3.653 3.960 0.001 0.000 0.217 170 G C 1.561 176.408 174.900 -0.089 0.000 1.150 170 G CA 0.825 45.890 45.100 -0.057 0.000 0.776 170 G HN 0.379 nan 8.290 nan 0.000 0.542 171 Q N 0.457 120.180 119.800 -0.129 0.000 2.119 171 Q HA -0.036 4.304 4.340 0.001 0.000 0.201 171 Q C 2.509 178.457 176.000 -0.087 0.000 0.972 171 Q CA 2.087 57.820 55.803 -0.117 0.000 0.847 171 Q CB -0.697 27.944 28.738 -0.162 0.000 0.903 171 Q HN 0.350 nan 8.270 nan 0.000 0.433 172 T N 1.071 115.565 114.554 -0.099 0.000 2.652 172 T HA -0.165 4.186 4.350 0.001 0.000 0.267 172 T C 1.577 176.239 174.700 -0.064 0.000 1.039 172 T CA 1.340 63.393 62.100 -0.077 0.000 1.153 172 T CB -0.467 68.345 68.868 -0.093 0.000 0.863 172 T HN 0.210 nan 8.240 nan 0.000 0.428 173 L N 1.550 122.721 121.223 -0.086 0.000 1.989 173 L HA -0.126 4.215 4.340 0.001 0.000 0.211 173 L C 2.207 179.064 176.870 -0.021 0.000 1.071 173 L CA 1.892 56.694 54.840 -0.065 0.000 0.749 173 L CB -0.807 41.194 42.059 -0.098 0.000 0.890 173 L HN 0.164 nan 8.230 nan 0.000 0.431 174 D N -1.129 119.256 120.400 -0.025 0.000 2.149 174 D HA -0.199 4.441 4.640 0.001 0.000 0.198 174 D C 2.254 178.567 176.300 0.021 0.000 0.990 174 D CA 1.289 55.289 54.000 -0.000 0.000 0.839 174 D CB -0.063 40.727 40.800 -0.018 0.000 0.948 174 D HN 0.375 nan 8.370 nan 0.000 0.460 175 L N -0.300 120.925 121.223 0.002 0.000 2.056 175 L HA -0.094 4.246 4.340 0.001 0.000 0.207 175 L C 2.510 179.398 176.870 0.031 0.000 1.078 175 L CA 0.551 55.400 54.840 0.014 0.000 0.749 175 L CB -0.294 41.761 42.059 -0.006 0.000 0.901 175 L HN 0.125 nan 8.230 nan 0.000 0.433 176 L N -1.004 120.232 121.223 0.022 0.000 2.275 176 L HA -0.134 4.206 4.340 0.001 0.000 0.215 176 L C 2.407 179.316 176.870 0.064 0.000 1.119 176 L CA 0.986 55.843 54.840 0.030 0.000 0.790 176 L CB -0.642 41.423 42.059 0.010 0.000 0.919 176 L HN 0.257 nan 8.230 nan 0.000 0.443 177 T N -0.652 113.959 114.554 0.096 0.000 2.937 177 T HA 0.114 4.465 4.350 0.001 0.000 0.260 177 T C 0.996 175.872 174.700 0.293 0.000 1.051 177 T CA 1.002 63.213 62.100 0.184 0.000 1.141 177 T CB 0.089 69.070 68.868 0.189 0.000 0.879 177 T HN 0.302 nan 8.240 nan 0.000 0.459 178 A N 2.369 125.333 122.820 0.240 0.000 3.204 178 A HA 0.589 4.910 4.320 0.001 0.000 0.327 178 A C -2.797 174.874 177.584 0.145 0.000 0.998 178 A CA -1.424 50.780 52.037 0.277 0.000 0.891 178 A CB 0.157 19.341 19.000 0.306 0.000 1.061 178 A HN 0.154 nan 8.150 nan 0.000 0.478 179 P HA 0.063 nan 4.420 nan 0.000 0.264 179 P C -0.181 177.150 177.300 0.052 0.000 1.193 179 P CA 0.306 63.440 63.100 0.057 0.000 0.763 179 P CB 0.397 32.120 31.700 0.039 0.000 0.810 180 Q N 2.405 122.229 119.800 0.039 0.000 2.580 180 Q HA 0.293 4.634 4.340 0.001 0.000 0.232 180 Q C 0.876 176.890 176.000 0.022 0.000 1.326 180 Q CA 0.466 56.288 55.803 0.031 0.000 0.887 180 Q CB -0.733 28.018 28.738 0.022 0.000 1.617 180 Q HN 0.822 nan 8.270 nan 0.000 0.554 181 G N 2.121 110.934 108.800 0.023 0.000 2.731 181 G HA2 -0.112 3.848 3.960 0.001 0.000 0.219 181 G HA3 -0.112 3.848 3.960 0.001 0.000 0.219 181 G C -0.498 174.408 174.900 0.011 0.000 0.989 181 G CA -0.783 44.325 45.100 0.013 0.000 0.871 181 G HN 0.444 nan 8.290 nan 0.000 0.591 182 N N 0.758 119.467 118.700 0.015 0.000 2.621 182 N HA 0.267 5.007 4.740 0.001 0.000 0.271 182 N C 0.099 175.606 175.510 -0.005 0.000 1.181 182 N CA -0.281 52.770 53.050 0.002 0.000 0.805 182 N CB 1.972 40.459 38.487 0.000 0.000 1.351 182 N HN 0.015 nan 8.380 nan 0.000 0.539 183 V N 0.735 120.643 119.914 -0.010 0.000 2.743 183 V HA 0.039 4.159 4.120 0.001 0.000 0.356 183 V C 0.730 176.771 176.094 -0.088 0.000 1.594 183 V CA -0.118 62.173 62.300 -0.014 0.000 1.652 183 V CB -0.758 31.077 31.823 0.020 0.000 1.389 183 V HN 0.441 nan 8.190 nan 0.000 0.514 184 D N 1.615 121.923 120.400 -0.154 0.000 2.441 184 D HA 0.158 4.799 4.640 0.001 0.000 0.221 184 D C 0.981 177.025 176.300 -0.428 0.000 1.156 184 D CA -0.301 53.585 54.000 -0.190 0.000 0.896 184 D CB 1.215 41.941 40.800 -0.123 0.000 1.028 184 D HN 0.374 nan 8.370 nan 0.000 0.509 185 L N 3.121 124.129 121.223 -0.358 0.000 2.551 185 L HA -0.084 4.256 4.340 0.001 0.000 0.228 185 L C 2.208 178.913 176.870 -0.276 0.000 1.153 185 L CA 0.015 54.559 54.840 -0.495 0.000 0.851 185 L CB -0.012 41.996 42.059 -0.084 0.000 0.959 185 L HN 0.310 nan 8.230 nan 0.000 0.451 186 V N 0.557 120.364 119.914 -0.178 0.000 2.490 186 V HA -0.238 3.882 4.120 0.001 0.000 0.250 186 V C 2.411 178.469 176.094 -0.060 0.000 1.061 186 V CA 1.804 64.042 62.300 -0.103 0.000 1.064 186 V CB -0.771 31.009 31.823 -0.072 0.000 0.670 186 V HN 0.650 nan 8.190 nan 0.000 0.461 187 R N -0.899 119.556 120.500 -0.075 0.000 2.310 187 R HA 0.086 4.426 4.340 0.001 0.000 0.202 187 R C 0.421 176.886 176.300 0.275 0.000 0.933 187 R CA 0.130 56.269 56.100 0.064 0.000 1.054 187 R CB -0.277 30.063 30.300 0.066 0.000 0.985 187 R HN 0.330 nan 8.270 nan 0.000 0.489 188 F N 3.708 123.673 119.950 0.026 0.000 2.659 188 F HA 0.125 4.652 4.527 0.001 0.000 0.360 188 F C 0.961 176.761 175.800 0.001 0.000 1.218 188 F CA -0.944 57.074 58.000 0.030 0.000 1.317 188 F CB -0.810 38.197 39.000 0.012 0.000 1.697 188 F HN -0.002 nan 8.300 nan 0.000 0.637 189 T N -3.537 111.134 114.554 0.194 0.000 2.881 189 T HA 0.213 4.563 4.350 0.001 0.000 0.278 189 T C 1.275 176.038 174.700 0.104 0.000 0.982 189 T CA -0.579 61.581 62.100 0.100 0.000 0.989 189 T CB 1.847 70.761 68.868 0.077 0.000 1.058 189 T HN 0.443 nan 8.240 nan 0.000 0.529 190 E N 0.076 120.316 120.200 0.066 0.000 2.107 190 E HA -0.083 4.268 4.350 0.001 0.000 0.191 190 E C 2.030 178.730 176.600 0.168 0.000 0.982 190 E CA 0.719 57.179 56.400 0.101 0.000 0.809 190 E CB 0.002 29.733 29.700 0.052 0.000 0.756 190 E HN 0.617 nan 8.360 nan 0.000 0.459 191 K N 0.233 120.704 120.400 0.119 0.000 2.057 191 K HA -0.170 4.150 4.320 0.001 0.000 0.207 191 K C 2.312 178.984 176.600 0.120 0.000 1.049 191 K CA 1.113 57.468 56.287 0.114 0.000 0.931 191 K CB -0.065 32.483 32.500 0.080 0.000 0.714 191 K HN -0.078 nan 8.250 nan 0.000 0.440 192 R N 0.576 121.149 120.500 0.122 0.000 2.075 192 R HA -0.162 4.178 4.340 0.001 0.000 0.232 192 R C 2.037 178.409 176.300 0.119 0.000 1.126 192 R CA 1.410 57.575 56.100 0.109 0.000 0.963 192 R CB -0.966 29.407 30.300 0.122 0.000 0.858 192 R HN 0.243 nan 8.270 nan 0.000 0.435 193 Y N 1.176 121.505 120.300 0.048 0.000 2.128 193 Y HA -0.170 4.381 4.550 0.001 0.000 0.284 193 Y C 1.634 177.580 175.900 0.076 0.000 1.154 193 Y CA 2.129 60.253 58.100 0.040 0.000 1.149 193 Y CB -0.048 38.433 38.460 0.035 0.000 0.976 193 Y HN 0.036 nan 8.280 nan 0.000 0.505 194 K N -0.552 119.921 120.400 0.122 0.000 2.148 194 K HA -0.117 4.204 4.320 0.001 0.000 0.204 194 K C 2.274 178.900 176.600 0.044 0.000 1.050 194 K CA 1.373 57.701 56.287 0.068 0.000 0.942 194 K CB -0.184 32.419 32.500 0.171 0.000 0.724 194 K HN 0.227 nan 8.250 nan 0.000 0.446 195 S N 1.312 117.061 115.700 0.081 0.000 2.368 195 S HA -0.051 4.419 4.470 0.001 0.000 0.224 195 S C 1.968 176.659 174.600 0.152 0.000 1.029 195 S CA 0.870 59.162 58.200 0.154 0.000 0.988 195 S CB -0.129 63.130 63.200 0.097 0.000 0.838 195 S HN 0.191 nan 8.310 nan 0.000 0.462 196 I N 1.131 121.710 120.570 0.015 0.000 2.179 196 I HA -0.165 4.006 4.170 0.001 0.000 0.242 196 I C 2.194 178.296 176.117 -0.025 0.000 1.088 196 I CA 0.948 62.236 61.300 -0.020 0.000 1.357 196 I CB -0.466 37.483 38.000 -0.084 0.000 1.051 196 I HN 0.138 nan 8.210 nan 0.000 0.409 197 V N 1.089 120.910 119.914 -0.154 0.000 2.287 197 V HA -0.354 3.766 4.120 0.001 0.000 0.248 197 V C 2.527 178.642 176.094 0.034 0.000 1.053 197 V CA 2.229 64.460 62.300 -0.114 0.000 1.027 197 V CB -0.781 30.898 31.823 -0.241 0.000 0.646 197 V HN 0.443 nan 8.190 nan 0.000 0.447 198 K N -0.863 119.567 120.400 0.050 0.000 2.009 198 K HA -0.232 4.089 4.320 0.001 0.000 0.210 198 K C 2.206 178.819 176.600 0.022 0.000 1.049 198 K CA 2.266 58.577 56.287 0.040 0.000 0.929 198 K CB -0.356 32.145 32.500 0.003 0.000 0.714 198 K HN 0.488 nan 8.250 nan 0.000 0.440 199 Y N 0.589 120.917 120.300 0.046 0.000 2.206 199 Y HA -0.046 4.505 4.550 0.001 0.000 0.292 199 Y C 2.439 178.359 175.900 0.034 0.000 1.123 199 Y CA 1.445 59.557 58.100 0.021 0.000 1.142 199 Y CB -0.069 38.353 38.460 -0.064 0.000 1.006 199 Y HN 0.065 nan 8.280 nan 0.000 0.518 200 K N -0.904 119.595 120.400 0.164 0.000 2.228 200 K HA -0.071 4.250 4.320 0.001 0.000 0.202 200 K C 0.922 177.640 176.600 0.196 0.000 1.051 200 K CA 1.784 58.119 56.287 0.080 0.000 0.960 200 K CB 0.116 32.626 32.500 0.017 0.000 0.743 200 K HN 0.267 nan 8.250 nan 0.000 0.458 201 T N -0.978 113.711 114.554 0.225 0.000 3.176 201 T HA 0.207 4.558 4.350 0.001 0.000 0.259 201 T C 1.654 176.448 174.700 0.156 0.000 0.978 201 T CA 0.273 62.519 62.100 0.243 0.000 1.050 201 T CB 0.041 69.042 68.868 0.221 0.000 1.136 201 T HN 0.199 nan 8.240 nan 0.000 0.465 202 A N 1.329 124.278 122.820 0.215 0.000 1.883 202 A HA -0.010 4.311 4.320 0.001 0.000 0.217 202 A C 1.944 179.674 177.584 0.244 0.000 1.186 202 A CA 1.520 53.714 52.037 0.262 0.000 0.624 202 A CB -1.061 18.040 19.000 0.168 0.000 0.822 202 A HN 0.411 nan 8.150 nan 0.000 0.444 203 F N -0.136 119.889 119.950 0.124 0.000 2.046 203 F HA -0.260 4.267 4.527 0.001 0.000 0.297 203 F C 2.349 178.294 175.800 0.242 0.000 1.123 203 F CA 2.397 60.501 58.000 0.173 0.000 1.199 203 F CB -0.499 38.566 39.000 0.110 0.000 0.972 203 F HN 0.487 nan 8.300 nan 0.000 0.474 204 Y N -1.304 119.228 120.300 0.386 0.000 2.475 204 Y HA 0.140 4.691 4.550 0.001 0.000 0.289 204 Y C 1.988 177.914 175.900 0.045 0.000 1.121 204 Y CA 0.975 59.232 58.100 0.262 0.000 1.257 204 Y CB -1.100 37.604 38.460 0.406 0.000 1.026 204 Y HN -0.052 nan 8.280 nan 0.000 0.555 205 S N -0.300 114.912 115.700 -0.814 0.000 2.425 205 S HA 0.106 4.576 4.470 0.001 0.000 0.225 205 S C 1.027 175.027 174.600 -1.001 0.000 1.024 205 S CA 1.106 58.653 58.200 -1.089 0.000 0.951 205 S CB -0.252 62.207 63.200 -1.236 0.000 0.796 205 S HN 0.522 nan 8.310 nan 0.000 0.498 206 F N -1.714 118.098 119.950 -0.230 0.000 2.577 206 F HA 0.320 4.848 4.527 0.001 0.000 0.276 206 F C 1.829 177.565 175.800 -0.107 0.000 1.032 206 F CA -0.415 57.500 58.000 -0.142 0.000 1.297 206 F CB -0.479 38.470 39.000 -0.085 0.000 1.061 206 F HN 0.074 nan 8.300 nan 0.000 0.680 207 Y N 1.372 121.621 120.300 -0.084 0.000 2.133 207 Y HA -0.160 4.390 4.550 0.001 0.000 0.287 207 Y C 2.317 178.066 175.900 -0.252 0.000 1.134 207 Y CA 1.421 59.383 58.100 -0.231 0.000 1.133 207 Y CB -0.735 37.398 38.460 -0.546 0.000 0.987 207 Y HN 0.047 nan 8.280 nan 0.000 0.502 208 L N 1.389 122.356 121.223 -0.428 0.000 1.997 208 L HA -0.151 4.189 4.340 0.001 0.000 0.216 208 L C -0.894 175.749 176.870 -0.379 0.000 1.074 208 L CA 2.470 57.063 54.840 -0.412 0.000 0.763 208 L CB -2.006 39.961 42.059 -0.154 0.000 0.890 208 L HN 0.115 nan 8.230 nan 0.000 0.434 209 P HA -0.161 nan 4.420 nan 0.000 0.215 209 P C 2.083 179.255 177.300 -0.213 0.000 1.157 209 P CA 1.549 64.525 63.100 -0.205 0.000 0.868 209 P CB -0.133 31.455 31.700 -0.186 0.000 0.788 210 I N -0.392 120.035 120.570 -0.237 0.000 2.202 210 I HA -0.166 4.005 4.170 0.001 0.000 0.242 210 I C 2.277 178.216 176.117 -0.297 0.000 1.091 210 I CA 1.613 62.776 61.300 -0.228 0.000 1.368 210 I CB -1.911 35.996 38.000 -0.154 0.000 1.058 210 I HN -0.094 nan 8.210 nan 0.000 0.410 211 A N 1.015 123.542 122.820 -0.488 0.000 1.940 211 A HA -0.175 4.146 4.320 0.001 0.000 0.219 211 A C 2.582 180.055 177.584 -0.184 0.000 1.176 211 A CA 2.181 53.947 52.037 -0.452 0.000 0.631 211 A CB -0.770 17.690 19.000 -0.900 0.000 0.814 211 A HN 0.433 nan 8.150 nan 0.000 0.446 212 A N -0.121 122.609 122.820 -0.150 0.000 1.858 212 A HA 0.143 4.464 4.320 0.001 0.000 0.216 212 A C 2.562 180.130 177.584 -0.027 0.000 1.190 212 A CA 2.288 54.324 52.037 -0.001 0.000 0.617 212 A CB -1.202 17.778 19.000 -0.033 0.000 0.827 212 A HN 1.142 nan 8.150 nan 0.000 0.443 213 A N -0.596 122.177 122.820 -0.078 0.000 1.908 213 A HA -0.184 4.137 4.320 0.001 0.000 0.218 213 A C 2.281 179.841 177.584 -0.041 0.000 1.181 213 A CA 2.024 54.042 52.037 -0.032 0.000 0.627 213 A CB -0.620 18.358 19.000 -0.037 0.000 0.818 213 A HN 0.556 nan 8.150 nan 0.000 0.445 214 M N -2.029 117.494 119.600 -0.129 0.000 2.073 214 M HA -0.218 4.263 4.480 0.001 0.000 0.258 214 M C 2.211 178.465 176.300 -0.076 0.000 1.070 214 M CA 1.945 57.139 55.300 -0.176 0.000 1.103 214 M CB -0.663 31.712 32.600 -0.374 0.000 1.321 214 M HN 0.533 nan 8.290 nan 0.000 0.405 215 Y N 0.006 120.342 120.300 0.060 0.000 2.165 215 Y HA -0.173 4.377 4.550 0.001 0.000 0.286 215 Y C 2.344 178.167 175.900 -0.130 0.000 1.155 215 Y CA 1.430 59.562 58.100 0.053 0.000 1.164 215 Y CB -0.716 37.779 38.460 0.058 0.000 0.978 215 Y HN 0.236 nan 8.280 nan 0.000 0.513 216 M N -1.146 118.320 119.600 -0.223 0.000 2.374 216 M HA -0.114 4.367 4.480 0.001 0.000 0.264 216 M C 2.041 178.354 176.300 0.022 0.000 1.067 216 M CA 1.353 56.316 55.300 -0.562 0.000 1.103 216 M CB -0.190 32.124 32.600 -0.477 0.000 1.402 216 M HN 0.265 nan 8.290 nan 0.000 0.444 217 A N -0.564 122.302 122.820 0.077 0.000 2.238 217 A HA 0.421 4.742 4.320 0.001 0.000 0.210 217 A C 1.707 179.343 177.584 0.086 0.000 1.179 217 A CA 0.813 52.890 52.037 0.067 0.000 0.827 217 A CB -0.337 18.644 19.000 -0.031 0.000 0.856 217 A HN 0.591 nan 8.150 nan 0.000 0.488 218 G N -0.876 108.014 108.800 0.150 0.000 2.176 218 G HA2 -0.189 3.771 3.960 0.001 0.000 0.232 218 G HA3 -0.189 3.771 3.960 0.001 0.000 0.232 218 G C 0.124 175.114 174.900 0.150 0.000 0.986 218 G CA 0.064 45.271 45.100 0.178 0.000 0.643 218 G HN 0.448 nan 8.290 nan 0.000 0.522 219 I N 2.831 123.458 120.570 0.095 0.000 2.278 219 I HA 0.260 4.430 4.170 0.001 0.000 0.296 219 I C 0.661 176.857 176.117 0.132 0.000 1.121 219 I CA 0.102 61.429 61.300 0.045 0.000 1.267 219 I CB 0.621 38.570 38.000 -0.085 0.000 1.447 219 I HN 0.269 nan 8.210 nan 0.000 0.509 220 D N 3.847 124.405 120.400 0.263 0.000 2.469 220 D HA 0.056 4.697 4.640 0.001 0.000 0.215 220 D C 0.811 177.346 176.300 0.391 0.000 1.154 220 D CA -0.213 54.058 54.000 0.452 0.000 0.832 220 D CB 0.390 41.498 40.800 0.513 0.000 1.008 220 D HN 0.417 nan 8.370 nan 0.000 0.506 221 G N 1.599 110.559 108.800 0.267 0.000 2.305 221 G HA2 -0.066 3.894 3.960 0.001 0.000 0.243 221 G HA3 -0.066 3.894 3.960 0.001 0.000 0.243 221 G C 0.697 175.763 174.900 0.277 0.000 1.288 221 G CA -0.173 45.053 45.100 0.210 0.000 0.901 221 G HN 0.211 nan 8.290 nan 0.000 0.516 222 E N 1.610 121.937 120.200 0.212 0.000 2.153 222 E HA -0.179 4.172 4.350 0.001 0.000 0.194 222 E C 2.096 178.798 176.600 0.171 0.000 0.988 222 E CA 1.186 57.705 56.400 0.198 0.000 0.811 222 E CB 0.113 29.896 29.700 0.139 0.000 0.746 222 E HN 0.426 nan 8.360 nan 0.000 0.466 223 K N 0.834 121.312 120.400 0.130 0.000 2.116 223 K HA -0.096 4.225 4.320 0.001 0.000 0.203 223 K C 1.714 178.367 176.600 0.089 0.000 1.052 223 K CA 1.329 57.675 56.287 0.099 0.000 0.952 223 K CB 0.055 32.602 32.500 0.079 0.000 0.729 223 K HN 0.014 nan 8.250 nan 0.000 0.446 224 E N -0.353 119.890 120.200 0.071 0.000 2.110 224 E HA -0.130 4.221 4.350 0.001 0.000 0.193 224 E C 1.955 178.525 176.600 -0.051 0.000 0.988 224 E CA 1.284 57.682 56.400 -0.003 0.000 0.804 224 E CB -0.237 29.422 29.700 -0.069 0.000 0.745 224 E HN 0.406 nan 8.360 nan 0.000 0.458 225 H N -0.584 118.522 119.070 0.060 0.000 2.395 225 H HA 0.107 4.664 4.556 0.001 0.000 0.299 225 H C 1.916 177.298 175.328 0.091 0.000 1.070 225 H CA 1.283 57.397 56.048 0.111 0.000 1.356 225 H CB -0.011 29.831 29.762 0.134 0.000 1.401 225 H HN 0.211 nan 8.280 nan 0.000 0.524 226 A N 1.404 124.308 122.820 0.140 0.000 1.930 226 A HA -0.167 4.154 4.320 0.001 0.000 0.217 226 A C 2.191 179.745 177.584 -0.049 0.000 1.175 226 A CA 1.400 53.455 52.037 0.029 0.000 0.627 226 A CB -0.157 18.867 19.000 0.039 0.000 0.815 226 A HN 0.363 nan 8.150 nan 0.000 0.443 227 N N 0.453 119.146 118.700 -0.011 0.000 2.171 227 N HA -0.030 4.711 4.740 0.001 0.000 0.184 227 N C 1.893 177.323 175.510 -0.134 0.000 1.021 227 N CA 1.442 54.451 53.050 -0.068 0.000 0.854 227 N CB -0.601 37.962 38.487 0.127 0.000 0.994 227 N HN 0.437 nan 8.380 nan 0.000 0.426 228 A N 1.327 124.139 122.820 -0.012 0.000 1.902 228 A HA -0.165 4.156 4.320 0.001 0.000 0.217 228 A C 2.203 179.806 177.584 0.033 0.000 1.181 228 A CA 1.605 53.678 52.037 0.059 0.000 0.623 228 A CB -0.463 18.671 19.000 0.225 0.000 0.818 228 A HN 0.280 nan 8.150 nan 0.000 0.443 229 K N -0.215 120.193 120.400 0.013 0.000 2.097 229 K HA -0.198 4.122 4.320 0.001 0.000 0.206 229 K C 2.072 178.558 176.600 -0.190 0.000 1.049 229 K CA 1.822 58.019 56.287 -0.150 0.000 0.933 229 K CB -0.130 32.109 32.500 -0.435 0.000 0.717 229 K HN 0.308 nan 8.250 nan 0.000 0.442 230 K N 0.780 121.023 120.400 -0.263 0.000 2.063 230 K HA -0.111 4.210 4.320 0.001 0.000 0.208 230 K C 1.728 178.136 176.600 -0.319 0.000 1.048 230 K CA 1.691 57.772 56.287 -0.344 0.000 0.928 230 K CB -0.130 31.995 32.500 -0.625 0.000 0.713 230 K HN 0.197 nan 8.250 nan 0.000 0.442 231 I N 0.056 120.415 120.570 -0.353 0.000 2.193 231 I HA -0.235 3.936 4.170 0.001 0.000 0.240 231 I C 2.052 178.049 176.117 -0.200 0.000 1.084 231 I CA 0.927 62.015 61.300 -0.353 0.000 1.365 231 I CB -0.218 37.416 38.000 -0.610 0.000 1.064 231 I HN 0.093 nan 8.210 nan 0.000 0.410 232 L N 0.312 121.479 121.223 -0.094 0.000 2.042 232 L HA -0.226 4.115 4.340 0.001 0.000 0.210 232 L C 2.512 179.362 176.870 -0.033 0.000 1.076 232 L CA 1.355 56.209 54.840 0.023 0.000 0.749 232 L CB -0.578 41.590 42.059 0.183 0.000 0.893 232 L HN 0.286 nan 8.230 nan 0.000 0.432 233 L N -0.817 120.377 121.223 -0.048 0.000 2.141 233 L HA -0.151 4.190 4.340 0.001 0.000 0.209 233 L C 2.669 179.515 176.870 -0.041 0.000 1.094 233 L CA 0.803 55.622 54.840 -0.035 0.000 0.763 233 L CB -0.515 41.512 42.059 -0.054 0.000 0.908 233 L HN 0.285 nan 8.230 nan 0.000 0.437 234 E N 0.026 120.190 120.200 -0.061 0.000 2.107 234 E HA -0.153 4.197 4.350 0.001 0.000 0.191 234 E C 2.268 178.865 176.600 -0.005 0.000 0.982 234 E CA 1.149 57.542 56.400 -0.011 0.000 0.809 234 E CB -0.121 29.544 29.700 -0.059 0.000 0.756 234 E HN 0.522 nan 8.360 nan 0.000 0.459 235 M N -0.187 119.350 119.600 -0.105 0.000 2.117 235 M HA -0.072 4.408 4.480 0.001 0.000 0.262 235 M C 2.352 178.409 176.300 -0.404 0.000 1.065 235 M CA 1.634 56.829 55.300 -0.174 0.000 1.114 235 M CB -0.585 31.862 32.600 -0.256 0.000 1.361 235 M HN 0.105 nan 8.290 nan 0.000 0.408 236 G N -0.043 108.425 108.800 -0.553 0.000 2.418 236 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 236 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 236 G C 1.366 176.272 174.900 0.010 0.000 1.158 236 G CA 0.974 45.834 45.100 -0.400 0.000 0.771 236 G HN 0.523 nan 8.290 nan 0.000 0.545 237 E N -0.540 119.680 120.200 0.034 0.000 2.051 237 E HA -0.154 4.196 4.350 0.001 0.000 0.192 237 E C 2.072 178.735 176.600 0.105 0.000 0.991 237 E CA 0.913 57.372 56.400 0.098 0.000 0.799 237 E CB -0.251 29.536 29.700 0.146 0.000 0.748 237 E HN 0.418 nan 8.360 nan 0.000 0.449 238 F N 0.561 120.540 119.950 0.049 0.000 2.186 238 F HA -0.166 4.361 4.527 0.001 0.000 0.299 238 F C 1.869 177.637 175.800 -0.053 0.000 1.090 238 F CA 1.343 59.372 58.000 0.049 0.000 1.307 238 F CB -0.518 38.442 39.000 -0.066 0.000 1.019 238 F HN 0.115 nan 8.300 nan 0.000 0.489 239 F N 1.459 121.191 119.950 -0.364 0.000 2.065 239 F HA -0.252 4.276 4.527 0.001 0.000 0.298 239 F C 2.489 178.134 175.800 -0.259 0.000 1.112 239 F CA 2.343 60.148 58.000 -0.325 0.000 1.212 239 F CB -1.004 37.955 39.000 -0.069 0.000 0.975 239 F HN 0.122 nan 8.300 nan 0.000 0.476 240 Q N 0.890 120.451 119.800 -0.398 0.000 2.079 240 Q HA -0.118 4.223 4.340 0.001 0.000 0.200 240 Q C 2.134 177.934 176.000 -0.334 0.000 0.974 240 Q CA 2.243 57.809 55.803 -0.395 0.000 0.840 240 Q CB -0.564 28.154 28.738 -0.033 0.000 0.898 240 Q HN 0.670 nan 8.270 nan 0.000 0.430 241 I N 0.193 120.574 120.570 -0.316 0.000 2.179 241 I HA -0.320 3.850 4.170 0.001 0.000 0.242 241 I C 2.550 178.349 176.117 -0.530 0.000 1.088 241 I CA 1.735 62.767 61.300 -0.447 0.000 1.357 241 I CB -0.403 37.115 38.000 -0.803 0.000 1.051 241 I HN 0.412 nan 8.210 nan 0.000 0.409 242 Q N 0.860 120.266 119.800 -0.657 0.000 2.124 242 Q HA -0.289 4.052 4.340 0.001 0.000 0.202 242 Q C 1.760 177.486 176.000 -0.457 0.000 0.977 242 Q CA 2.158 57.626 55.803 -0.559 0.000 0.850 242 Q CB -0.063 28.279 28.738 -0.660 0.000 0.901 242 Q HN 0.432 nan 8.270 nan 0.000 0.429 243 D N 0.161 120.233 120.400 -0.547 0.000 2.144 243 D HA -0.168 4.473 4.640 0.001 0.000 0.199 243 D C 1.197 177.348 176.300 -0.249 0.000 0.984 243 D CA 1.551 55.288 54.000 -0.438 0.000 0.834 243 D CB -0.036 40.360 40.800 -0.673 0.000 0.955 243 D HN 0.312 nan 8.370 nan 0.000 0.465 244 D N -0.992 119.289 120.400 -0.199 0.000 2.117 244 D HA -0.170 4.471 4.640 0.001 0.000 0.198 244 D C 1.700 177.958 176.300 -0.070 0.000 0.982 244 D CA 0.730 54.689 54.000 -0.069 0.000 0.828 244 D CB -0.600 40.227 40.800 0.046 0.000 0.967 244 D HN 0.340 nan 8.370 nan 0.000 0.464 245 Y N 1.426 121.561 120.300 -0.276 0.000 2.128 245 Y HA -0.150 4.400 4.550 0.001 0.000 0.284 245 Y C 2.102 177.905 175.900 -0.162 0.000 1.154 245 Y CA 1.405 59.330 58.100 -0.291 0.000 1.149 245 Y CB -0.395 37.458 38.460 -1.012 0.000 0.976 245 Y HN -0.089 nan 8.280 nan 0.000 0.505 246 L N 0.157 121.247 121.223 -0.222 0.000 2.275 246 L HA -0.198 4.143 4.340 0.001 0.000 0.215 246 L C 2.338 179.103 176.870 -0.174 0.000 1.119 246 L CA 1.417 56.150 54.840 -0.179 0.000 0.790 246 L CB -0.649 41.362 42.059 -0.080 0.000 0.919 246 L HN 0.371 nan 8.230 nan 0.000 0.443 247 D N 0.462 120.764 120.400 -0.163 0.000 2.149 247 D HA -0.212 4.429 4.640 0.001 0.000 0.198 247 D C 2.015 178.210 176.300 -0.174 0.000 0.990 247 D CA 1.341 55.263 54.000 -0.130 0.000 0.839 247 D CB 0.424 41.169 40.800 -0.092 0.000 0.948 247 D HN 0.252 nan 8.370 nan 0.000 0.460 248 L N -1.020 120.039 121.223 -0.273 0.000 2.347 248 L HA 0.145 4.485 4.340 0.001 0.000 0.196 248 L C 1.551 178.095 176.870 -0.543 0.000 1.072 248 L CA 0.981 55.562 54.840 -0.432 0.000 0.817 248 L CB -0.521 41.185 42.059 -0.589 0.000 1.029 248 L HN -0.154 nan 8.230 nan 0.000 0.478 249 F N 0.437 120.159 119.950 -0.380 0.000 2.797 249 F HA 0.373 4.900 4.527 0.001 0.000 0.302 249 F C 1.539 177.185 175.800 -0.256 0.000 1.130 249 F CA 0.027 57.804 58.000 -0.372 0.000 1.387 249 F CB -0.920 37.670 39.000 -0.683 0.000 1.107 249 F HN 0.112 nan 8.300 nan 0.000 0.577 250 G N -0.231 108.503 108.800 -0.109 0.000 2.537 250 G HA2 0.226 4.187 3.960 0.001 0.000 0.273 250 G HA3 0.226 4.187 3.960 0.001 0.000 0.273 250 G C -1.291 173.598 174.900 -0.018 0.000 1.189 250 G CA -0.343 44.736 45.100 -0.035 0.000 0.881 250 G HN 0.094 nan 8.290 nan 0.000 0.535 251 D N 0.744 121.149 120.400 0.010 0.000 2.373 251 D HA 0.368 5.008 4.640 0.001 0.000 0.227 251 D C -1.444 174.857 176.300 0.002 0.000 1.091 251 D CA -2.090 51.915 54.000 0.009 0.000 0.840 251 D CB 1.797 42.612 40.800 0.026 0.000 1.060 251 D HN -0.043 nan 8.370 nan 0.000 0.502 252 P HA -0.169 nan 4.420 nan 0.000 0.217 252 P C 1.051 178.351 177.300 -0.000 0.000 1.148 252 P CA 0.986 64.080 63.100 -0.009 0.000 0.834 252 P CB 0.300 31.991 31.700 -0.014 0.000 0.783 253 S N -1.427 114.276 115.700 0.005 0.000 2.383 253 S HA -0.074 4.396 4.470 0.001 0.000 0.227 253 S C 1.825 176.432 174.600 0.013 0.000 1.026 253 S CA 1.089 59.294 58.200 0.009 0.000 0.981 253 S CB -0.710 62.497 63.200 0.012 0.000 0.818 253 S HN -0.001 nan 8.310 nan 0.000 0.472 254 V N 1.550 121.473 119.914 0.016 0.000 2.403 254 V HA -0.078 4.043 4.120 0.001 0.000 0.239 254 V C 2.838 178.943 176.094 0.020 0.000 1.041 254 V CA 1.765 64.079 62.300 0.022 0.000 1.051 254 V CB -1.426 30.416 31.823 0.031 0.000 0.704 254 V HN 0.666 nan 8.190 nan 0.000 0.472 255 T N -0.980 113.583 114.554 0.016 0.000 2.720 255 T HA -0.036 4.315 4.350 0.001 0.000 0.268 255 T C 1.626 176.331 174.700 0.008 0.000 1.037 255 T CA 1.682 63.789 62.100 0.011 0.000 1.144 255 T CB -0.578 68.289 68.868 -0.002 0.000 0.864 255 T HN 1.348 nan 8.240 nan 0.000 0.444 256 G N 1.917 110.720 108.800 0.004 0.000 2.142 256 G HA2 -0.169 3.792 3.960 0.001 0.000 0.225 256 G HA3 -0.169 3.792 3.960 0.001 0.000 0.225 256 G C -0.159 174.741 174.900 -0.001 0.000 1.015 256 G CA 0.185 45.287 45.100 0.002 0.000 0.716 256 G HN 1.049 nan 8.290 nan 0.000 0.508 257 K N -0.948 119.449 120.400 -0.006 0.000 2.578 257 K HA 0.683 5.004 4.320 0.001 0.000 0.269 257 K C -0.862 175.726 176.600 -0.019 0.000 0.941 257 K CA -1.325 54.957 56.287 -0.009 0.000 0.847 257 K CB 1.554 34.051 32.500 -0.005 0.000 1.397 257 K HN 0.110 nan 8.250 nan 0.000 0.422 258 I N 1.892 122.450 120.570 -0.021 0.000 2.331 258 I HA 0.257 4.427 4.170 0.001 0.000 0.292 258 I C 0.746 176.839 176.117 -0.041 0.000 0.998 258 I CA -0.595 60.685 61.300 -0.032 0.000 1.267 258 I CB 1.594 39.577 38.000 -0.028 0.000 1.386 258 I HN 0.844 nan 8.210 nan 0.000 0.476 259 G N 3.049 111.813 108.800 -0.060 0.000 2.441 259 G HA2 0.350 4.310 3.960 0.001 0.000 0.243 259 G HA3 0.350 4.310 3.960 0.001 0.000 0.243 259 G C 0.550 175.410 174.900 -0.065 0.000 1.281 259 G CA -0.002 45.056 45.100 -0.069 0.000 0.854 259 G HN 0.774 nan 8.290 nan 0.000 0.560 260 T N -1.797 112.723 114.554 -0.056 0.000 3.407 260 T HA 0.127 4.477 4.350 0.001 0.000 0.308 260 T C 0.742 175.401 174.700 -0.069 0.000 0.919 260 T CA -0.000 62.063 62.100 -0.061 0.000 0.960 260 T CB 0.411 69.252 68.868 -0.045 0.000 1.193 260 T HN 0.299 nan 8.240 nan 0.000 0.568 261 D N 2.095 122.465 120.400 -0.050 0.000 2.158 261 D HA -0.026 4.614 4.640 0.001 0.000 0.197 261 D C 1.825 178.059 176.300 -0.110 0.000 0.995 261 D CA 1.048 55.028 54.000 -0.033 0.000 0.846 261 D CB -0.059 40.757 40.800 0.026 0.000 0.941 261 D HN 0.496 nan 8.370 nan 0.000 0.456 262 I N 0.407 120.900 120.570 -0.128 0.000 2.202 262 I HA -0.272 3.899 4.170 0.001 0.000 0.242 262 I C 2.076 177.921 176.117 -0.453 0.000 1.091 262 I CA 1.056 62.169 61.300 -0.313 0.000 1.368 262 I CB -0.165 37.765 38.000 -0.115 0.000 1.058 262 I HN -0.099 nan 8.210 nan 0.000 0.410 263 Q N 0.365 120.020 119.800 -0.241 0.000 2.297 263 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 263 Q C 1.069 176.964 176.000 -0.175 0.000 0.962 263 Q CA 0.940 56.629 55.803 -0.190 0.000 0.879 263 Q CB -0.086 28.584 28.738 -0.114 0.000 0.947 263 Q HN 0.411 nan 8.270 nan 0.000 0.462 264 D N -0.468 119.832 120.400 -0.168 0.000 2.339 264 D HA 0.018 4.658 4.640 0.001 0.000 0.217 264 D C -0.143 176.098 176.300 -0.098 0.000 1.050 264 D CA 0.056 53.997 54.000 -0.100 0.000 0.856 264 D CB -0.005 40.765 40.800 -0.050 0.000 0.922 264 D HN 0.175 nan 8.370 nan 0.000 0.518 265 N N 0.980 119.529 118.700 -0.251 0.000 2.714 265 N HA -0.182 4.559 4.740 0.001 0.000 0.250 265 N C -0.640 174.972 175.510 0.170 0.000 1.117 265 N CA 0.493 53.455 53.050 -0.147 0.000 0.719 265 N CB -0.477 38.036 38.487 0.043 0.000 1.081 265 N HN -0.013 nan 8.380 nan 0.000 0.557 266 K N 0.042 120.481 120.400 0.066 0.000 2.319 266 K HA 0.098 4.418 4.320 0.001 0.000 0.265 266 K C 0.423 177.015 176.600 -0.013 0.000 1.000 266 K CA -0.193 56.135 56.287 0.068 0.000 0.943 266 K CB 0.627 33.150 32.500 0.037 0.000 0.950 266 K HN 0.327 nan 8.250 nan 0.000 0.485 267 C N 3.289 122.408 119.300 -0.301 0.000 2.756 267 C HA 0.125 4.586 4.460 0.001 0.000 0.504 267 C C 0.964 175.849 174.990 -0.176 0.000 1.028 267 C CA -0.246 58.320 59.018 -0.753 0.000 1.167 267 C CB -1.927 25.345 27.740 -0.780 0.000 1.444 267 C HN 0.641 nan 8.230 nan 0.000 0.577 268 S N 2.314 117.964 115.700 -0.084 0.000 2.592 268 S HA 0.158 4.628 4.470 0.001 0.000 0.271 268 S C 0.678 175.151 174.600 -0.212 0.000 1.326 268 S CA -0.447 57.760 58.200 0.011 0.000 1.024 268 S CB 0.384 63.627 63.200 0.072 0.000 0.921 268 S HN 0.899 nan 8.310 nan 0.000 0.527 269 W N 4.286 125.274 121.300 -0.519 0.000 2.342 269 W HA -0.120 4.541 4.660 0.001 0.000 0.297 269 W C 1.500 177.734 176.519 -0.475 0.000 1.213 269 W CA 1.345 58.190 57.345 -0.833 0.000 1.251 269 W CB -0.420 28.660 29.460 -0.633 0.000 1.136 269 W HN 0.735 nan 8.180 nan 0.000 0.526 270 L N -0.607 120.476 121.223 -0.233 0.000 1.989 270 L HA -0.266 4.075 4.340 0.001 0.000 0.211 270 L C 2.471 178.948 176.870 -0.654 0.000 1.071 270 L CA 1.594 56.128 54.840 -0.509 0.000 0.749 270 L CB -1.564 40.237 42.059 -0.429 0.000 0.890 270 L HN -0.101 nan 8.230 nan 0.000 0.431 271 V N -0.574 119.125 119.914 -0.358 0.000 2.490 271 V HA -0.221 3.900 4.120 0.001 0.000 0.250 271 V C 2.369 178.312 176.094 -0.251 0.000 1.061 271 V CA 1.431 63.599 62.300 -0.220 0.000 1.064 271 V CB 0.259 31.968 31.823 -0.191 0.000 0.670 271 V HN 0.204 nan 8.190 nan 0.000 0.461 272 V N -0.148 119.546 119.914 -0.367 0.000 2.343 272 V HA -0.243 3.877 4.120 0.001 0.000 0.247 272 V C 2.599 178.443 176.094 -0.418 0.000 1.051 272 V CA 2.099 64.189 62.300 -0.349 0.000 1.036 272 V CB -0.632 30.906 31.823 -0.475 0.000 0.654 272 V HN 0.547 nan 8.190 nan 0.000 0.451 273 Q N -1.032 118.364 119.800 -0.673 0.000 2.046 273 Q HA -0.203 4.138 4.340 0.001 0.000 0.200 273 Q C 2.469 178.251 176.000 -0.363 0.000 0.975 273 Q CA 1.950 57.374 55.803 -0.631 0.000 0.836 273 Q CB -1.316 26.822 28.738 -1.001 0.000 0.896 273 Q HN 0.708 nan 8.270 nan 0.000 0.428 274 C N 0.760 119.862 119.300 -0.330 0.000 2.403 274 C HA -0.103 4.358 4.460 0.001 0.000 0.279 274 C C 2.647 177.600 174.990 -0.063 0.000 1.269 274 C CA 0.529 59.474 59.018 -0.120 0.000 1.774 274 C CB -1.121 26.648 27.740 0.047 0.000 1.993 274 C HN 0.436 nan 8.230 nan 0.000 0.496 275 L N -0.065 121.100 121.223 -0.095 0.000 2.313 275 L HA -0.078 4.262 4.340 0.001 0.000 0.214 275 L C 2.754 179.567 176.870 -0.096 0.000 1.119 275 L CA 1.187 55.987 54.840 -0.066 0.000 0.809 275 L CB -0.535 41.493 42.059 -0.053 0.000 0.933 275 L HN 0.474 nan 8.230 nan 0.000 0.449 276 Q N -0.143 119.585 119.800 -0.119 0.000 2.302 276 Q HA 0.026 4.367 4.340 0.001 0.000 0.202 276 Q C 0.640 176.591 176.000 -0.080 0.000 0.936 276 Q CA 0.520 56.261 55.803 -0.103 0.000 0.886 276 Q CB 0.371 29.037 28.738 -0.119 0.000 0.986 276 Q HN 0.394 nan 8.270 nan 0.000 0.487 277 R N 0.603 121.056 120.500 -0.079 0.000 3.472 277 R HA 0.514 4.855 4.340 0.001 0.000 0.322 277 R C -1.054 175.235 176.300 -0.018 0.000 1.330 277 R CA -0.241 55.831 56.100 -0.048 0.000 1.387 277 R CB 1.150 31.417 30.300 -0.055 0.000 1.446 277 R HN -0.030 nan 8.270 nan 0.000 0.628 278 A N 0.409 123.222 122.820 -0.012 0.000 2.520 278 A HA 0.512 4.833 4.320 0.001 0.000 0.298 278 A C -0.059 177.536 177.584 0.019 0.000 1.051 278 A CA -0.758 51.291 52.037 0.021 0.000 0.690 278 A CB 1.367 20.401 19.000 0.056 0.000 1.281 278 A HN 0.283 nan 8.150 nan 0.000 0.402 279 T N -0.089 114.487 114.554 0.036 0.000 2.874 279 T HA 0.538 4.888 4.350 0.001 0.000 0.281 279 T C -1.922 172.817 174.700 0.065 0.000 0.994 279 T CA -1.573 60.547 62.100 0.032 0.000 1.015 279 T CB 0.961 69.845 68.868 0.027 0.000 1.028 279 T HN 0.219 nan 8.240 nan 0.000 0.523 280 P HA -0.225 nan 4.420 nan 0.000 0.218 280 P C 1.644 179.011 177.300 0.112 0.000 1.152 280 P CA 1.380 64.535 63.100 0.092 0.000 0.857 280 P CB 0.068 31.800 31.700 0.052 0.000 0.787 281 E N -0.225 120.015 120.200 0.065 0.000 2.112 281 E HA -0.167 4.183 4.350 0.001 0.000 0.190 281 E C 1.896 178.518 176.600 0.038 0.000 0.979 281 E CA 1.002 57.426 56.400 0.041 0.000 0.814 281 E CB -1.005 28.709 29.700 0.023 0.000 0.762 281 E HN 0.368 nan 8.360 nan 0.000 0.460 282 Q N 0.016 119.850 119.800 0.056 0.000 2.124 282 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 282 Q C 2.059 178.102 176.000 0.072 0.000 0.977 282 Q CA 1.626 57.461 55.803 0.052 0.000 0.850 282 Q CB -0.430 28.344 28.738 0.060 0.000 0.901 282 Q HN 0.334 nan 8.270 nan 0.000 0.429 283 Y N 1.643 121.933 120.300 -0.017 0.000 2.181 283 Y HA -0.282 4.269 4.550 0.001 0.000 0.288 283 Y C 2.243 178.128 175.900 -0.024 0.000 1.146 283 Y CA 1.747 59.832 58.100 -0.025 0.000 1.164 283 Y CB -0.177 38.267 38.460 -0.028 0.000 0.982 283 Y HN 0.024 nan 8.280 nan 0.000 0.515 284 Q N 0.599 120.258 119.800 -0.235 0.000 2.084 284 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 284 Q C 2.238 178.099 176.000 -0.231 0.000 0.978 284 Q CA 2.341 57.956 55.803 -0.313 0.000 0.844 284 Q CB -0.553 28.109 28.738 -0.127 0.000 0.898 284 Q HN 0.700 nan 8.270 nan 0.000 0.426 285 I N -0.333 120.159 120.570 -0.129 0.000 2.208 285 I HA -0.276 3.895 4.170 0.001 0.000 0.245 285 I C 2.058 178.114 176.117 -0.103 0.000 1.097 285 I CA 0.772 62.017 61.300 -0.092 0.000 1.363 285 I CB -0.414 37.554 38.000 -0.053 0.000 1.051 285 I HN 0.226 nan 8.210 nan 0.000 0.413 286 L N 1.278 122.429 121.223 -0.119 0.000 2.027 286 L HA -0.177 4.163 4.340 0.001 0.000 0.206 286 L C 2.384 179.185 176.870 -0.115 0.000 1.074 286 L CA 1.885 56.667 54.840 -0.097 0.000 0.745 286 L CB -0.629 41.392 42.059 -0.062 0.000 0.898 286 L HN 0.069 nan 8.230 nan 0.000 0.433 287 K N -0.547 119.679 120.400 -0.290 0.000 2.515 287 K HA -0.099 4.221 4.320 0.001 0.000 0.196 287 K C 0.886 177.396 176.600 -0.150 0.000 1.038 287 K CA 1.150 57.265 56.287 -0.287 0.000 0.967 287 K CB 0.092 32.219 32.500 -0.622 0.000 0.780 287 K HN 0.518 nan 8.250 nan 0.000 0.483 288 E N -0.750 119.379 120.200 -0.119 0.000 2.603 288 E HA 0.112 4.462 4.350 0.001 0.000 0.211 288 E C -0.046 176.531 176.600 -0.039 0.000 0.995 288 E CA -0.165 56.190 56.400 -0.074 0.000 0.990 288 E CB 0.697 30.346 29.700 -0.084 0.000 1.036 288 E HN 0.209 nan 8.360 nan 0.000 0.475 289 N N -0.219 118.475 118.700 -0.009 0.000 2.036 289 N HA 0.002 4.743 4.740 0.001 0.000 0.228 289 N C -1.129 174.418 175.510 0.063 0.000 1.368 289 N CA -0.036 53.015 53.050 0.003 0.000 0.846 289 N CB 0.948 39.421 38.487 -0.023 0.000 1.145 289 N HN 0.044 nan 8.380 nan 0.000 0.502 290 Y N 1.371 121.640 120.300 -0.053 0.000 2.326 290 Y HA 0.476 5.026 4.550 0.001 0.000 0.337 290 Y C 1.228 177.130 175.900 0.002 0.000 1.023 290 Y CA 0.420 58.511 58.100 -0.015 0.000 1.143 290 Y CB 0.989 39.465 38.460 0.028 0.000 1.183 290 Y HN 0.302 nan 8.280 nan 0.000 0.485 291 G N 3.596 112.188 108.800 -0.346 0.000 2.132 291 G HA2 -0.172 3.789 3.960 0.001 0.000 0.228 291 G HA3 -0.172 3.789 3.960 0.001 0.000 0.228 291 G C -0.379 174.450 174.900 -0.119 0.000 1.000 291 G CA -0.425 44.542 45.100 -0.222 0.000 0.693 291 G HN 0.485 nan 8.290 nan 0.000 0.515 292 Q N -0.368 119.365 119.800 -0.113 0.000 2.309 292 Q HA 0.405 4.746 4.340 0.001 0.000 0.264 292 Q C 1.385 177.338 176.000 -0.077 0.000 1.008 292 Q CA -0.222 55.537 55.803 -0.073 0.000 0.853 292 Q CB 1.559 30.265 28.738 -0.053 0.000 1.314 292 Q HN 0.619 nan 8.270 nan 0.000 0.448 293 K N 0.224 120.589 120.400 -0.058 0.000 2.217 293 K HA 0.005 4.325 4.320 0.001 0.000 0.202 293 K C -0.247 176.323 176.600 -0.050 0.000 1.051 293 K CA 0.591 56.846 56.287 -0.053 0.000 0.952 293 K CB 0.161 32.637 32.500 -0.040 0.000 0.736 293 K HN 0.325 nan 8.250 nan 0.000 0.453 294 E N 1.448 121.621 120.200 -0.045 0.000 2.606 294 E HA -0.039 4.312 4.350 0.001 0.000 0.248 294 E C 0.770 177.342 176.600 -0.048 0.000 1.005 294 E CA 0.315 56.690 56.400 -0.041 0.000 0.946 294 E CB 0.932 30.609 29.700 -0.037 0.000 0.928 294 E HN 0.373 nan 8.360 nan 0.000 0.494 295 A N 4.035 126.828 122.820 -0.044 0.000 2.019 295 A HA -0.258 4.062 4.320 0.001 0.000 0.219 295 A C 1.982 179.537 177.584 -0.049 0.000 1.164 295 A CA 1.648 53.656 52.037 -0.048 0.000 0.644 295 A CB -0.243 18.732 19.000 -0.041 0.000 0.805 295 A HN 0.744 nan 8.150 nan 0.000 0.449 296 E N -0.077 120.098 120.200 -0.042 0.000 2.152 296 E HA -0.151 4.200 4.350 0.001 0.000 0.192 296 E C 1.807 178.380 176.600 -0.046 0.000 0.983 296 E CA 1.116 57.492 56.400 -0.039 0.000 0.818 296 E CB -0.037 29.644 29.700 -0.032 0.000 0.758 296 E HN 0.648 nan 8.360 nan 0.000 0.467 297 K N -0.091 120.280 120.400 -0.048 0.000 2.116 297 K HA -0.036 4.285 4.320 0.001 0.000 0.203 297 K C 2.116 178.677 176.600 -0.065 0.000 1.052 297 K CA 0.870 57.127 56.287 -0.051 0.000 0.952 297 K CB 0.174 32.647 32.500 -0.045 0.000 0.729 297 K HN 0.008 nan 8.250 nan 0.000 0.446 298 V N 1.755 121.625 119.914 -0.074 0.000 2.295 298 V HA -0.253 3.867 4.120 0.001 0.000 0.246 298 V C 2.372 178.399 176.094 -0.112 0.000 1.049 298 V CA 2.123 64.366 62.300 -0.094 0.000 1.024 298 V CB -0.661 31.105 31.823 -0.096 0.000 0.648 298 V HN 0.347 nan 8.190 nan 0.000 0.447 299 A N -0.025 122.740 122.820 -0.092 0.000 2.019 299 A HA -0.246 4.074 4.320 0.001 0.000 0.219 299 A C 2.267 179.797 177.584 -0.091 0.000 1.164 299 A CA 1.976 53.959 52.037 -0.088 0.000 0.644 299 A CB -0.519 18.445 19.000 -0.060 0.000 0.805 299 A HN 0.447 nan 8.150 nan 0.000 0.449 300 R N -0.293 120.156 120.500 -0.085 0.000 2.115 300 R HA -0.034 4.307 4.340 0.001 0.000 0.230 300 R C 1.719 177.942 176.300 -0.128 0.000 1.111 300 R CA 1.785 57.837 56.100 -0.081 0.000 0.976 300 R CB -0.774 29.488 30.300 -0.063 0.000 0.870 300 R HN 0.290 nan 8.270 nan 0.000 0.445 301 V N 0.561 120.365 119.914 -0.185 0.000 2.379 301 V HA -0.138 3.983 4.120 0.001 0.000 0.245 301 V C 2.309 178.058 176.094 -0.575 0.000 1.044 301 V CA 1.907 63.992 62.300 -0.358 0.000 1.036 301 V CB -0.491 31.151 31.823 -0.302 0.000 0.664 301 V HN 0.355 nan 8.190 nan 0.000 0.453 302 K N 0.502 120.676 120.400 -0.377 0.000 2.097 302 K HA -0.183 4.138 4.320 0.001 0.000 0.206 302 K C 2.162 178.737 176.600 -0.042 0.000 1.049 302 K CA 1.543 57.679 56.287 -0.251 0.000 0.933 302 K CB -0.294 32.088 32.500 -0.196 0.000 0.717 302 K HN 0.424 nan 8.250 nan 0.000 0.442 303 A N 1.299 124.087 122.820 -0.054 0.000 1.877 303 A HA -0.157 4.163 4.320 0.001 0.000 0.216 303 A C 2.037 179.649 177.584 0.046 0.000 1.186 303 A CA 1.373 53.420 52.037 0.018 0.000 0.620 303 A CB -0.648 18.348 19.000 -0.007 0.000 0.822 303 A HN 0.392 nan 8.150 nan 0.000 0.443 304 L N -1.351 119.864 121.223 -0.014 0.000 2.042 304 L HA -0.159 4.181 4.340 0.001 0.000 0.210 304 L C 2.282 179.264 176.870 0.187 0.000 1.076 304 L CA 1.869 56.732 54.840 0.039 0.000 0.749 304 L CB -0.837 41.209 42.059 -0.022 0.000 0.893 304 L HN 0.458 nan 8.230 nan 0.000 0.432 305 Y N 0.744 121.105 120.300 0.101 0.000 2.114 305 Y HA -0.215 4.336 4.550 0.001 0.000 0.284 305 Y C 2.636 178.637 175.900 0.168 0.000 1.143 305 Y CA 1.579 59.773 58.100 0.157 0.000 1.135 305 Y CB -1.047 37.587 38.460 0.291 0.000 0.980 305 Y HN 0.390 nan 8.280 nan 0.000 0.499 306 E N -0.121 120.306 120.200 0.380 0.000 2.110 306 E HA -0.235 4.115 4.350 0.001 0.000 0.193 306 E C 2.104 178.790 176.600 0.143 0.000 0.988 306 E CA 1.089 57.628 56.400 0.231 0.000 0.804 306 E CB -0.222 29.615 29.700 0.228 0.000 0.745 306 E HN 0.549 nan 8.360 nan 0.000 0.458 307 E N 0.997 121.276 120.200 0.133 0.000 2.160 307 E HA -0.182 4.168 4.350 0.001 0.000 0.195 307 E C 1.601 178.249 176.600 0.079 0.000 0.991 307 E CA 0.739 57.192 56.400 0.088 0.000 0.810 307 E CB 0.056 29.800 29.700 0.073 0.000 0.742 307 E HN 0.251 nan 8.360 nan 0.000 0.466 308 L N 0.919 122.202 121.223 0.101 0.000 2.629 308 L HA 0.052 4.393 4.340 0.001 0.000 0.230 308 L C -0.210 176.692 176.870 0.054 0.000 1.151 308 L CA -0.160 54.722 54.840 0.069 0.000 0.924 308 L CB 0.028 42.129 42.059 0.071 0.000 1.137 308 L HN 0.016 nan 8.230 nan 0.000 0.457 309 D N 0.528 120.967 120.400 0.065 0.000 2.689 309 D HA -0.218 4.423 4.640 0.001 0.000 0.237 309 D C 1.198 177.523 176.300 0.043 0.000 1.148 309 D CA 0.584 54.612 54.000 0.047 0.000 0.656 309 D CB -0.957 39.864 40.800 0.035 0.000 1.050 309 D HN 0.358 nan 8.370 nan 0.000 0.426 310 L N -0.820 120.433 121.223 0.051 0.000 2.093 310 L HA -0.102 4.239 4.340 0.001 0.000 0.208 310 L C -0.422 176.521 176.870 0.122 0.000 1.085 310 L CA 1.133 56.007 54.840 0.056 0.000 0.755 310 L CB -1.205 40.867 42.059 0.021 0.000 0.904 310 L HN 0.123 nan 8.230 nan 0.000 0.435 311 P HA -0.164 nan 4.420 nan 0.000 0.218 311 P C 1.382 178.715 177.300 0.056 0.000 1.148 311 P CA 1.644 64.761 63.100 0.028 0.000 0.822 311 P CB 0.060 31.642 31.700 -0.196 0.000 0.784 312 A N -0.898 121.948 122.820 0.044 0.000 1.930 312 A HA -0.083 4.237 4.320 0.001 0.000 0.215 312 A C 2.254 179.877 177.584 0.065 0.000 1.176 312 A CA 1.244 53.302 52.037 0.036 0.000 0.632 312 A CB -1.502 17.514 19.000 0.027 0.000 0.819 312 A HN 0.001 nan 8.150 nan 0.000 0.445 313 V N -0.885 119.102 119.914 0.121 0.000 2.343 313 V HA -0.243 3.878 4.120 0.001 0.000 0.247 313 V C 2.288 178.571 176.094 0.315 0.000 1.051 313 V CA 2.147 64.564 62.300 0.196 0.000 1.036 313 V CB -0.973 30.960 31.823 0.183 0.000 0.654 313 V HN 0.655 nan 8.190 nan 0.000 0.451 314 F N 0.183 120.241 119.950 0.179 0.000 2.134 314 F HA -0.142 4.385 4.527 0.001 0.000 0.299 314 F C 2.049 177.802 175.800 -0.080 0.000 1.097 314 F CA 1.500 59.475 58.000 -0.041 0.000 1.264 314 F CB -0.339 38.358 39.000 -0.506 0.000 1.001 314 F HN 0.016 nan 8.300 nan 0.000 0.479 315 L N -0.028 121.010 121.223 -0.308 0.000 2.017 315 L HA -0.244 4.096 4.340 0.001 0.000 0.208 315 L C 2.593 179.315 176.870 -0.248 0.000 1.073 315 L CA 1.797 56.430 54.840 -0.346 0.000 0.745 315 L CB -0.631 41.345 42.059 -0.137 0.000 0.894 315 L HN 0.236 nan 8.230 nan 0.000 0.432 316 Q N -0.750 118.988 119.800 -0.103 0.000 2.124 316 Q HA -0.279 4.062 4.340 0.001 0.000 0.202 316 Q C 1.937 177.903 176.000 -0.056 0.000 0.977 316 Q CA 1.865 57.636 55.803 -0.053 0.000 0.850 316 Q CB -0.463 28.286 28.738 0.018 0.000 0.901 316 Q HN 0.571 nan 8.270 nan 0.000 0.429 317 Y N 0.295 120.511 120.300 -0.140 0.000 2.263 317 Y HA -0.037 4.514 4.550 0.001 0.000 0.292 317 Y C 2.002 177.797 175.900 -0.175 0.000 1.130 317 Y CA 1.830 59.863 58.100 -0.111 0.000 1.179 317 Y CB -0.060 38.355 38.460 -0.075 0.000 0.998 317 Y HN 0.275 nan 8.280 nan 0.000 0.532 318 E N 0.218 120.160 120.200 -0.431 0.000 2.110 318 E HA -0.232 4.119 4.350 0.001 0.000 0.193 318 E C 1.826 178.234 176.600 -0.320 0.000 0.988 318 E CA 1.561 57.721 56.400 -0.401 0.000 0.804 318 E CB -0.019 29.397 29.700 -0.473 0.000 0.745 318 E HN 0.689 nan 8.360 nan 0.000 0.458 319 E N 0.322 120.360 120.200 -0.269 0.000 2.047 319 E HA -0.174 4.176 4.350 0.001 0.000 0.191 319 E C 1.834 178.338 176.600 -0.161 0.000 0.987 319 E CA 1.353 57.641 56.400 -0.187 0.000 0.799 319 E CB 0.046 29.656 29.700 -0.150 0.000 0.752 319 E HN 0.283 nan 8.360 nan 0.000 0.449 320 D N 0.105 120.388 120.400 -0.195 0.000 2.117 320 D HA -0.141 4.500 4.640 0.001 0.000 0.197 320 D C 2.014 178.196 176.300 -0.197 0.000 0.987 320 D CA 0.997 54.897 54.000 -0.166 0.000 0.829 320 D CB -0.482 40.231 40.800 -0.144 0.000 0.961 320 D HN -0.002 nan 8.370 nan 0.000 0.460 321 S N -0.562 114.917 115.700 -0.367 0.000 2.368 321 S HA -0.229 4.241 4.470 0.001 0.000 0.225 321 S C 2.042 176.515 174.600 -0.212 0.000 1.030 321 S CA 0.809 58.825 58.200 -0.307 0.000 0.999 321 S CB -0.453 62.431 63.200 -0.526 0.000 0.844 321 S HN 0.278 nan 8.310 nan 0.000 0.459 322 Y N 2.093 122.138 120.300 -0.425 0.000 2.145 322 Y HA -0.106 4.445 4.550 0.001 0.000 0.286 322 Y C 2.694 178.359 175.900 -0.392 0.000 1.145 322 Y CA 1.969 59.681 58.100 -0.646 0.000 1.148 322 Y CB -0.792 37.272 38.460 -0.660 0.000 0.981 322 Y HN 0.296 nan 8.280 nan 0.000 0.507 323 S N -0.942 114.655 115.700 -0.171 0.000 2.359 323 S HA -0.283 4.187 4.470 0.001 0.000 0.224 323 S C 1.815 176.330 174.600 -0.141 0.000 1.035 323 S CA 1.615 59.725 58.200 -0.149 0.000 1.018 323 S CB -0.697 62.463 63.200 -0.066 0.000 0.876 323 S HN 0.670 nan 8.310 nan 0.000 0.448 324 H N 1.745 120.693 119.070 -0.205 0.000 2.353 324 H HA 0.023 4.580 4.556 0.001 0.000 0.300 324 H C 1.871 177.084 175.328 -0.192 0.000 1.090 324 H CA 1.444 57.396 56.048 -0.160 0.000 1.327 324 H CB -0.430 29.260 29.762 -0.120 0.000 1.383 324 H HN 0.225 nan 8.280 nan 0.000 0.508 325 I N 0.007 120.368 120.570 -0.349 0.000 2.179 325 I HA -0.251 3.920 4.170 0.001 0.000 0.242 325 I C 2.176 178.042 176.117 -0.419 0.000 1.088 325 I CA 1.048 62.093 61.300 -0.424 0.000 1.357 325 I CB -0.914 36.852 38.000 -0.390 0.000 1.051 325 I HN 0.352 nan 8.210 nan 0.000 0.409 326 M N 0.461 119.771 119.600 -0.484 0.000 2.213 326 M HA -0.124 4.357 4.480 0.001 0.000 0.263 326 M C 2.462 178.610 176.300 -0.254 0.000 1.062 326 M CA 1.649 56.708 55.300 -0.401 0.000 1.105 326 M CB -1.323 31.001 32.600 -0.460 0.000 1.385 326 M HN 0.257 nan 8.290 nan 0.000 0.417 327 A N 0.223 122.913 122.820 -0.216 0.000 1.897 327 A HA -0.075 4.246 4.320 0.001 0.000 0.215 327 A C 2.291 179.793 177.584 -0.136 0.000 1.181 327 A CA 1.031 52.987 52.037 -0.134 0.000 0.620 327 A CB -0.789 18.181 19.000 -0.049 0.000 0.821 327 A HN 0.446 nan 8.150 nan 0.000 0.443 328 L N -0.462 120.637 121.223 -0.208 0.000 2.046 328 L HA -0.187 4.154 4.340 0.001 0.000 0.208 328 L C 2.462 179.272 176.870 -0.100 0.000 1.077 328 L CA 1.252 56.020 54.840 -0.120 0.000 0.747 328 L CB -0.501 41.360 42.059 -0.331 0.000 0.896 328 L HN 0.384 nan 8.230 nan 0.000 0.432 329 I N -0.365 120.078 120.570 -0.211 0.000 2.226 329 I HA -0.270 3.900 4.170 0.001 0.000 0.245 329 I C 2.352 178.394 176.117 -0.124 0.000 1.100 329 I CA 1.325 62.503 61.300 -0.204 0.000 1.374 329 I CB -0.281 37.622 38.000 -0.161 0.000 1.057 329 I HN 0.286 nan 8.210 nan 0.000 0.413 330 E N 0.096 120.220 120.200 -0.127 0.000 2.204 330 E HA -0.271 4.079 4.350 0.001 0.000 0.195 330 E C 2.102 178.615 176.600 -0.144 0.000 0.990 330 E CA 0.931 57.263 56.400 -0.113 0.000 0.821 330 E CB -0.000 29.633 29.700 -0.111 0.000 0.750 330 E HN 0.510 nan 8.360 nan 0.000 0.477 331 Q N -0.839 118.843 119.800 -0.197 0.000 2.349 331 Q HA -0.032 4.309 4.340 0.001 0.000 0.209 331 Q C 0.726 176.402 176.000 -0.541 0.000 0.920 331 Q CA 0.592 56.163 55.803 -0.387 0.000 0.901 331 Q CB 0.453 28.873 28.738 -0.529 0.000 1.021 331 Q HN 0.339 nan 8.270 nan 0.000 0.519 332 Y N -1.511 118.696 120.300 -0.154 0.000 2.481 332 Y HA 0.390 4.940 4.550 0.001 0.000 0.247 332 Y C 1.725 177.534 175.900 -0.152 0.000 1.151 332 Y CA 0.161 58.167 58.100 -0.156 0.000 1.238 332 Y CB 0.318 38.658 38.460 -0.201 0.000 1.179 332 Y HN 0.159 nan 8.280 nan 0.000 0.524 333 A N 1.464 124.270 122.820 -0.024 0.000 1.851 333 A HA 0.015 4.336 4.320 0.001 0.000 0.216 333 A C 1.732 179.402 177.584 0.142 0.000 1.195 333 A CA 1.016 53.119 52.037 0.110 0.000 0.622 333 A CB -1.200 17.889 19.000 0.147 0.000 0.831 333 A HN 0.295 nan 8.150 nan 0.000 0.444 334 A N 0.318 123.168 122.820 0.050 0.000 2.561 334 A HA 0.353 4.674 4.320 0.001 0.000 0.234 334 A C -0.757 176.845 177.584 0.030 0.000 1.055 334 A CA -0.017 52.036 52.037 0.026 0.000 0.756 334 A CB -0.208 18.785 19.000 -0.011 0.000 0.986 334 A HN 0.427 nan 8.150 nan 0.000 0.505 335 P HA 0.121 nan 4.420 nan 0.000 0.255 335 P C -0.189 177.111 177.300 0.001 0.000 1.301 335 P CA 0.243 63.345 63.100 0.004 0.000 0.817 335 P CB -0.091 31.605 31.700 -0.005 0.000 1.259 336 L N 0.840 122.080 121.223 0.029 0.000 2.418 336 L HA 0.317 4.658 4.340 0.001 0.000 0.265 336 L C -2.081 174.790 176.870 0.001 0.000 1.143 336 L CA -2.358 52.481 54.840 -0.001 0.000 0.809 336 L CB -0.238 41.832 42.059 0.018 0.000 1.124 336 L HN -0.247 nan 8.230 nan 0.000 0.456 337 P HA 0.121 nan 4.420 nan 0.000 0.271 337 P C -2.111 175.168 177.300 -0.036 0.000 1.226 337 P CA -1.066 61.999 63.100 -0.057 0.000 0.765 337 P CB 0.445 32.088 31.700 -0.095 0.000 0.835 338 P HA -0.227 nan 4.420 nan 0.000 0.217 338 P C 1.226 178.551 177.300 0.041 0.000 1.148 338 P CA 1.531 64.688 63.100 0.094 0.000 0.828 338 P CB -0.215 31.515 31.700 0.049 0.000 0.783 339 A N -0.745 122.062 122.820 -0.022 0.000 2.076 339 A HA -0.174 4.146 4.320 0.001 0.000 0.220 339 A C 2.259 179.796 177.584 -0.079 0.000 1.160 339 A CA 1.570 53.586 52.037 -0.035 0.000 0.653 339 A CB -1.658 17.317 19.000 -0.042 0.000 0.801 339 A HN 0.056 nan 8.150 nan 0.000 0.455 340 V N -1.264 118.533 119.914 -0.196 0.000 2.261 340 V HA -0.248 3.872 4.120 0.001 0.000 0.246 340 V C 2.272 178.163 176.094 -0.338 0.000 1.047 340 V CA 2.254 64.341 62.300 -0.356 0.000 1.015 340 V CB -0.931 30.500 31.823 -0.652 0.000 0.642 340 V HN 0.602 nan 8.190 nan 0.000 0.446 341 F N -0.500 119.439 119.950 -0.018 0.000 2.234 341 F HA 0.031 4.558 4.527 0.001 0.000 0.296 341 F C 2.127 177.920 175.800 -0.011 0.000 1.089 341 F CA 0.866 58.857 58.000 -0.015 0.000 1.343 341 F CB -0.827 38.147 39.000 -0.043 0.000 1.040 341 F HN 0.014 nan 8.300 nan 0.000 0.498 342 L N -0.202 121.099 121.223 0.131 0.000 2.079 342 L HA -0.154 4.186 4.340 0.001 0.000 0.210 342 L C 2.737 179.652 176.870 0.074 0.000 1.081 342 L CA 1.443 56.322 54.840 0.066 0.000 0.752 342 L CB -1.438 40.640 42.059 0.032 0.000 0.896 342 L HN 0.293 nan 8.230 nan 0.000 0.433 343 G N 0.093 108.933 108.800 0.066 0.000 2.422 343 G HA2 -0.190 3.770 3.960 0.001 0.000 0.218 343 G HA3 -0.190 3.770 3.960 0.001 0.000 0.218 343 G C 1.633 176.600 174.900 0.112 0.000 1.146 343 G CA 0.489 45.642 45.100 0.088 0.000 0.769 343 G HN 0.229 nan 8.290 nan 0.000 0.547 344 L N 0.533 121.835 121.223 0.131 0.000 2.056 344 L HA 0.009 4.349 4.340 0.001 0.000 0.207 344 L C 3.419 180.400 176.870 0.185 0.000 1.078 344 L CA 0.921 55.859 54.840 0.163 0.000 0.749 344 L CB -0.505 41.679 42.059 0.207 0.000 0.901 344 L HN 0.284 nan 8.230 nan 0.000 0.433 345 A N 0.301 123.238 122.820 0.194 0.000 1.883 345 A HA -0.279 4.041 4.320 0.001 0.000 0.217 345 A C 2.438 180.216 177.584 0.325 0.000 1.186 345 A CA 2.043 54.249 52.037 0.283 0.000 0.624 345 A CB -0.661 18.395 19.000 0.093 0.000 0.822 345 A HN 0.343 nan 8.150 nan 0.000 0.444 346 R N -0.548 120.067 120.500 0.192 0.000 2.120 346 R HA -0.177 4.164 4.340 0.001 0.000 0.234 346 R C 2.153 178.534 176.300 0.136 0.000 1.123 346 R CA 1.917 58.111 56.100 0.158 0.000 0.975 346 R CB -0.159 30.199 30.300 0.096 0.000 0.866 346 R HN 0.458 nan 8.270 nan 0.000 0.446 347 K N 0.299 120.757 120.400 0.098 0.000 2.062 347 K HA -0.019 4.301 4.320 0.001 0.000 0.205 347 K C 1.777 178.446 176.600 0.114 0.000 1.051 347 K CA 1.293 57.596 56.287 0.027 0.000 0.941 347 K CB 0.012 32.447 32.500 -0.109 0.000 0.719 347 K HN 0.182 nan 8.250 nan 0.000 0.440 348 I N -0.580 120.111 120.570 0.202 0.000 2.277 348 I HA -0.132 4.039 4.170 0.001 0.000 0.243 348 I C 0.234 176.509 176.117 0.262 0.000 1.094 348 I CA 0.375 61.826 61.300 0.250 0.000 1.393 348 I CB -0.019 38.135 38.000 0.256 0.000 1.078 348 I HN 0.004 nan 8.210 nan 0.000 0.417 349 Y N 3.262 123.709 120.300 0.246 0.000 2.620 349 Y HA 0.179 4.729 4.550 0.001 0.000 0.352 349 Y C 0.624 176.591 175.900 0.112 0.000 1.140 349 Y CA 0.152 58.355 58.100 0.172 0.000 1.529 349 Y CB -0.518 37.940 38.460 -0.004 0.000 1.321 349 Y HN 0.049 nan 8.280 nan 0.000 0.501 350 K N 0.000 120.546 120.400 0.243 0.000 2.780 350 K HA 0.000 4.320 4.320 0.001 0.000 0.191 350 K CA 0.000 56.383 56.287 0.160 0.000 0.838 350 K CB 0.000 32.564 32.500 0.107 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543