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 3n46_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 0.000 176.397 176.300 0.162 0.000 2.045 8 D CA 0.000 54.075 54.000 0.124 0.000 0.868 8 D CB 0.000 40.845 40.800 0.075 0.000 0.688 9 V N 1.220 121.242 119.914 0.180 0.000 2.867 9 V HA -0.176 3.945 4.120 0.001 0.000 0.260 9 V C 1.780 177.921 176.094 0.078 0.000 1.099 9 V CA 1.372 63.730 62.300 0.098 0.000 1.122 9 V CB -0.949 30.892 31.823 0.031 0.000 0.708 9 V HN 0.281 nan 8.190 nan 0.000 0.490 10 Y N 0.972 121.274 120.300 0.003 0.000 2.133 10 Y HA -0.071 4.480 4.550 0.001 0.000 0.287 10 Y C 2.607 178.519 175.900 0.020 0.000 1.134 10 Y CA 1.163 59.260 58.100 -0.005 0.000 1.133 10 Y CB -1.168 37.283 38.460 -0.015 0.000 0.987 10 Y HN 0.177 nan 8.280 nan 0.000 0.502 11 A N 0.560 123.499 122.820 0.199 0.000 1.948 11 A HA -0.295 4.026 4.320 0.001 0.000 0.220 11 A C 2.088 179.733 177.584 0.102 0.000 1.177 11 A CA 2.069 54.184 52.037 0.130 0.000 0.636 11 A CB -0.979 18.083 19.000 0.103 0.000 0.815 11 A HN 0.686 nan 8.150 nan 0.000 0.449 12 Q N -1.485 118.369 119.800 0.090 0.000 2.482 12 Q HA 0.001 4.341 4.340 0.001 0.000 0.209 12 Q C 0.667 176.721 176.000 0.091 0.000 0.961 12 Q CA 1.121 56.971 55.803 0.079 0.000 0.945 12 Q CB 0.070 28.846 28.738 0.063 0.000 1.012 12 Q HN 0.677 nan 8.270 nan 0.000 0.515 13 E N 0.752 121.006 120.200 0.090 0.000 2.474 13 E HA 0.026 4.376 4.350 0.001 0.000 0.215 13 E C 1.229 177.912 176.600 0.137 0.000 0.867 13 E CA 0.028 56.503 56.400 0.124 0.000 1.135 13 E CB 0.252 29.986 29.700 0.056 0.000 1.147 13 E HN 0.309 nan 8.360 nan 0.000 0.534 14 K N 1.503 121.969 120.400 0.110 0.000 2.020 14 K HA -0.227 4.094 4.320 0.001 0.000 0.212 14 K C 2.079 178.752 176.600 0.122 0.000 1.050 14 K CA 1.657 58.024 56.287 0.132 0.000 0.929 14 K CB 0.202 32.787 32.500 0.142 0.000 0.714 14 K HN -0.127 nan 8.250 nan 0.000 0.443 15 Q N 1.045 120.896 119.800 0.084 0.000 2.077 15 Q HA -0.196 4.145 4.340 0.001 0.000 0.206 15 Q C 1.915 177.900 176.000 -0.025 0.000 0.989 15 Q CA 1.662 57.488 55.803 0.039 0.000 0.853 15 Q CB -0.586 28.177 28.738 0.042 0.000 0.907 15 Q HN 0.497 nan 8.270 nan 0.000 0.418 16 D N -0.544 119.839 120.400 -0.028 0.000 2.218 16 D HA -0.117 4.524 4.640 0.001 0.000 0.204 16 D C 1.676 177.632 176.300 -0.574 0.000 0.976 16 D CA 0.511 54.373 54.000 -0.230 0.000 0.853 16 D CB -0.096 40.716 40.800 0.021 0.000 0.939 16 D HN 0.147 nan 8.370 nan 0.000 0.481 17 F N 1.287 120.984 119.950 -0.421 0.000 2.098 17 F HA -0.146 4.382 4.527 0.001 0.000 0.294 17 F C 2.203 177.960 175.800 -0.072 0.000 1.107 17 F CA 0.846 58.612 58.000 -0.391 0.000 1.234 17 F CB -0.420 38.440 39.000 -0.233 0.000 1.002 17 F HN -0.259 nan 8.300 nan 0.000 0.472 18 V N 0.524 120.367 119.914 -0.118 0.000 2.594 18 V HA -0.290 3.831 4.120 0.001 0.000 0.253 18 V C 2.121 178.151 176.094 -0.108 0.000 1.069 18 V CA 2.021 64.240 62.300 -0.135 0.000 1.082 18 V CB -0.846 30.906 31.823 -0.118 0.000 0.680 18 V HN 0.444 nan 8.190 nan 0.000 0.469 19 Q N -0.878 118.833 119.800 -0.148 0.000 2.269 19 Q HA -0.149 4.192 4.340 0.001 0.000 0.201 19 Q C 2.171 178.068 176.000 -0.171 0.000 0.946 19 Q CA 1.112 56.831 55.803 -0.140 0.000 0.877 19 Q CB -0.149 28.507 28.738 -0.137 0.000 0.963 19 Q HN 0.745 nan 8.270 nan 0.000 0.472 20 H N -0.051 118.796 119.070 -0.371 0.000 2.518 20 H HA -0.132 4.424 4.556 0.001 0.000 0.289 20 H C 1.432 176.540 175.328 -0.367 0.000 1.051 20 H CA 0.849 56.688 56.048 -0.349 0.000 1.280 20 H CB -0.112 29.402 29.762 -0.413 0.000 1.380 20 H HN 0.198 nan 8.280 nan 0.000 0.566 21 F N 0.493 120.038 119.950 -0.675 0.000 2.161 21 F HA -0.228 4.299 4.527 0.001 0.000 0.300 21 F C 2.388 177.781 175.800 -0.679 0.000 1.089 21 F CA 1.626 58.994 58.000 -1.053 0.000 1.282 21 F CB -0.573 37.779 39.000 -1.080 0.000 1.010 21 F HN 0.099 nan 8.300 nan 0.000 0.485 22 S N -0.262 115.162 115.700 -0.461 0.000 2.370 22 S HA -0.315 4.156 4.470 0.001 0.000 0.226 22 S C 1.993 176.330 174.600 -0.438 0.000 1.033 22 S CA 1.514 59.472 58.200 -0.403 0.000 1.011 22 S CB -0.584 62.487 63.200 -0.216 0.000 0.852 22 S HN 0.635 nan 8.310 nan 0.000 0.457 23 Q N 0.387 119.922 119.800 -0.442 0.000 2.119 23 Q HA -0.098 4.243 4.340 0.001 0.000 0.201 23 Q C 1.982 177.728 176.000 -0.424 0.000 0.972 23 Q CA 1.063 56.642 55.803 -0.372 0.000 0.847 23 Q CB -0.101 28.425 28.738 -0.354 0.000 0.903 23 Q HN 0.374 nan 8.270 nan 0.000 0.433 24 I N 0.474 120.653 120.570 -0.650 0.000 2.142 24 I HA -0.235 3.936 4.170 0.001 0.000 0.240 24 I C 2.393 178.188 176.117 -0.536 0.000 1.078 24 I CA 0.983 61.934 61.300 -0.582 0.000 1.343 24 I CB -1.131 36.398 38.000 -0.786 0.000 1.046 24 I HN 0.148 nan 8.210 nan 0.000 0.405 25 V N 0.863 120.316 119.914 -0.768 0.000 2.490 25 V HA -0.243 3.877 4.120 0.001 0.000 0.250 25 V C 2.719 178.602 176.094 -0.352 0.000 1.061 25 V CA 1.652 63.592 62.300 -0.600 0.000 1.064 25 V CB -0.810 30.586 31.823 -0.712 0.000 0.670 25 V HN 0.399 nan 8.190 nan 0.000 0.461 26 R N -0.202 120.106 120.500 -0.319 0.000 2.062 26 R HA -0.091 4.250 4.340 0.001 0.000 0.229 26 R C 2.217 178.424 176.300 -0.155 0.000 1.128 26 R CA 1.415 57.392 56.100 -0.205 0.000 0.960 26 R CB -0.183 30.007 30.300 -0.184 0.000 0.855 26 R HN 0.400 nan 8.270 nan 0.000 0.432 27 V N 1.459 121.284 119.914 -0.148 0.000 2.427 27 V HA -0.215 3.905 4.120 0.001 0.000 0.248 27 V C 2.313 178.361 176.094 -0.077 0.000 1.051 27 V CA 1.413 63.662 62.300 -0.086 0.000 1.048 27 V CB -0.314 31.503 31.823 -0.010 0.000 0.666 27 V HN 0.329 nan 8.190 nan 0.000 0.456 28 L N 0.531 121.689 121.223 -0.108 0.000 2.072 28 L HA -0.117 4.224 4.340 0.001 0.000 0.205 28 L C 2.696 179.520 176.870 -0.077 0.000 1.079 28 L CA 1.982 56.769 54.840 -0.088 0.000 0.752 28 L CB -0.939 41.046 42.059 -0.123 0.000 0.906 28 L HN 0.552 nan 8.230 nan 0.000 0.436 29 T N -4.192 110.302 114.554 -0.100 0.000 3.113 29 T HA -0.120 4.231 4.350 0.001 0.000 0.263 29 T C 1.387 176.051 174.700 -0.060 0.000 1.143 29 T CA 0.471 62.525 62.100 -0.076 0.000 1.090 29 T CB -0.138 68.675 68.868 -0.092 0.000 0.922 29 T HN 0.056 nan 8.240 nan 0.000 0.521 30 E N 1.100 121.260 120.200 -0.065 0.000 2.505 30 E HA 0.049 4.400 4.350 0.001 0.000 0.197 30 E C 1.299 177.872 176.600 -0.045 0.000 1.111 30 E CA 0.103 56.467 56.400 -0.060 0.000 0.887 30 E CB -0.404 29.255 29.700 -0.069 0.000 0.913 30 E HN 0.612 nan 8.360 nan 0.000 0.517 31 D N 0.123 120.510 120.400 -0.022 0.000 2.201 31 D HA -0.119 4.522 4.640 0.001 0.000 0.209 31 D C 1.389 177.708 176.300 0.032 0.000 0.961 31 D CA 0.950 54.964 54.000 0.022 0.000 0.861 31 D CB 0.118 40.948 40.800 0.050 0.000 0.997 31 D HN 0.378 nan 8.370 nan 0.000 0.486 32 E N -0.030 120.180 120.200 0.016 0.000 2.472 32 E HA -0.150 4.201 4.350 0.001 0.000 0.200 32 E C 1.569 178.149 176.600 -0.033 0.000 1.046 32 E CA 0.401 56.812 56.400 0.019 0.000 0.871 32 E CB -0.221 29.484 29.700 0.009 0.000 0.806 32 E HN 0.251 nan 8.360 nan 0.000 0.533 33 M N 0.750 120.312 119.600 -0.064 0.000 2.279 33 M HA -0.021 4.460 4.480 0.001 0.000 0.264 33 M C 1.968 178.186 176.300 -0.137 0.000 1.062 33 M CA 1.608 56.856 55.300 -0.086 0.000 1.099 33 M CB -0.604 31.946 32.600 -0.083 0.000 1.394 33 M HN 0.398 nan 8.290 nan 0.000 0.426 34 G N -2.143 106.510 108.800 -0.245 0.000 3.104 34 G HA2 0.064 4.024 3.960 0.001 0.000 0.237 34 G HA3 0.064 4.024 3.960 0.001 0.000 0.237 34 G C 0.206 174.791 174.900 -0.524 0.000 1.035 34 G CA -0.182 44.673 45.100 -0.407 0.000 0.844 34 G HN 0.459 nan 8.290 nan 0.000 0.531 35 H N 0.389 119.448 119.070 -0.018 0.000 2.379 35 H HA 0.237 4.793 4.556 0.001 0.000 0.229 35 H C -2.061 173.259 175.328 -0.014 0.000 1.423 35 H CA -1.601 54.438 56.048 -0.015 0.000 1.375 35 H CB 1.470 31.223 29.762 -0.014 0.000 1.592 35 H HN 0.061 nan 8.280 nan 0.000 0.507 36 P HA -0.227 nan 4.420 nan 0.000 0.218 36 P C 1.570 178.893 177.300 0.038 0.000 1.146 36 P CA 1.539 64.658 63.100 0.032 0.000 0.820 36 P CB 0.364 32.072 31.700 0.013 0.000 0.778 37 E N 0.380 120.610 120.200 0.050 0.000 2.153 37 E HA -0.165 4.185 4.350 0.001 0.000 0.194 37 E C 1.613 178.229 176.600 0.027 0.000 0.988 37 E CA 1.068 57.488 56.400 0.033 0.000 0.811 37 E CB -1.040 28.678 29.700 0.030 0.000 0.746 37 E HN 0.378 nan 8.360 nan 0.000 0.466 38 I N -1.599 118.994 120.570 0.038 0.000 3.858 38 I HA 0.386 4.557 4.170 0.001 0.000 0.325 38 I C 1.584 177.716 176.117 0.024 0.000 1.403 38 I CA -0.023 61.292 61.300 0.024 0.000 1.169 38 I CB 0.103 38.114 38.000 0.017 0.000 1.077 38 I HN -0.007 nan 8.210 nan 0.000 0.403 39 G N 1.800 110.614 108.800 0.023 0.000 2.459 39 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 39 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 39 G C 1.058 175.965 174.900 0.012 0.000 1.183 39 G CA 1.177 46.286 45.100 0.015 0.000 0.776 39 G HN 0.392 nan 8.290 nan 0.000 0.552 40 D N 0.807 121.215 120.400 0.014 0.000 2.182 40 D HA -0.007 4.633 4.640 0.001 0.000 0.201 40 D C 2.727 179.040 176.300 0.021 0.000 0.986 40 D CA 1.157 55.167 54.000 0.017 0.000 0.847 40 D CB -0.330 40.480 40.800 0.016 0.000 0.942 40 D HN 0.331 nan 8.370 nan 0.000 0.467 41 A N 0.669 123.500 122.820 0.019 0.000 1.897 41 A HA -0.093 4.228 4.320 0.001 0.000 0.215 41 A C 2.111 179.705 177.584 0.017 0.000 1.181 41 A CA 0.616 52.665 52.037 0.020 0.000 0.620 41 A CB -0.348 18.661 19.000 0.015 0.000 0.821 41 A HN 0.101 nan 8.150 nan 0.000 0.443 42 I N 0.259 120.835 120.570 0.010 0.000 2.286 42 I HA -0.228 3.942 4.170 0.001 0.000 0.248 42 I C 2.882 178.996 176.117 -0.004 0.000 1.115 42 I CA 1.417 62.716 61.300 -0.001 0.000 1.392 42 I CB -1.628 36.369 38.000 -0.005 0.000 1.065 42 I HN 0.359 nan 8.210 nan 0.000 0.418 43 A N 0.993 123.816 122.820 0.005 0.000 1.902 43 A HA -0.248 4.072 4.320 0.001 0.000 0.217 43 A C 2.439 180.039 177.584 0.025 0.000 1.181 43 A CA 1.929 53.972 52.037 0.010 0.000 0.623 43 A CB -0.536 18.473 19.000 0.016 0.000 0.818 43 A HN 0.310 nan 8.150 nan 0.000 0.443 44 R N -0.154 120.369 120.500 0.040 0.000 2.081 44 R HA -0.093 4.247 4.340 0.001 0.000 0.235 44 R C 1.874 178.205 176.300 0.051 0.000 1.131 44 R CA 1.799 57.941 56.100 0.070 0.000 0.960 44 R CB -1.079 29.269 30.300 0.079 0.000 0.856 44 R HN 0.432 nan 8.270 nan 0.000 0.436 45 L N 1.018 122.253 121.223 0.021 0.000 2.012 45 L HA -0.114 4.226 4.340 0.001 0.000 0.210 45 L C 2.200 179.051 176.870 -0.033 0.000 1.073 45 L CA 2.204 57.039 54.840 -0.007 0.000 0.748 45 L CB -0.728 41.320 42.059 -0.018 0.000 0.891 45 L HN 0.298 nan 8.230 nan 0.000 0.431 46 K N -0.483 119.896 120.400 -0.034 0.000 2.032 46 K HA -0.277 4.043 4.320 0.001 0.000 0.209 46 K C 2.208 178.796 176.600 -0.021 0.000 1.048 46 K CA 1.991 58.248 56.287 -0.050 0.000 0.927 46 K CB -0.298 32.172 32.500 -0.049 0.000 0.712 46 K HN 0.551 nan 8.250 nan 0.000 0.441 47 E N -0.060 120.146 120.200 0.010 0.000 2.085 47 E HA -0.187 4.164 4.350 0.001 0.000 0.194 47 E C 1.852 178.403 176.600 -0.082 0.000 0.994 47 E CA 1.511 57.935 56.400 0.040 0.000 0.801 47 E CB 0.108 29.883 29.700 0.125 0.000 0.743 47 E HN 0.170 nan 8.360 nan 0.000 0.453 48 V N 1.155 120.972 119.914 -0.161 0.000 2.343 48 V HA -0.261 3.860 4.120 0.001 0.000 0.247 48 V C 2.407 178.350 176.094 -0.252 0.000 1.051 48 V CA 1.406 63.460 62.300 -0.410 0.000 1.036 48 V CB -0.391 31.299 31.823 -0.222 0.000 0.654 48 V HN 0.318 nan 8.190 nan 0.000 0.451 49 L N -0.470 120.703 121.223 -0.085 0.000 2.027 49 L HA -0.177 4.164 4.340 0.001 0.000 0.206 49 L C 2.544 179.495 176.870 0.136 0.000 1.074 49 L CA 1.698 56.561 54.840 0.039 0.000 0.745 49 L CB -0.524 41.552 42.059 0.028 0.000 0.898 49 L HN 0.333 nan 8.230 nan 0.000 0.433 50 E N -1.259 119.006 120.200 0.109 0.000 2.204 50 E HA -0.235 4.116 4.350 0.001 0.000 0.194 50 E C 1.796 178.425 176.600 0.049 0.000 0.989 50 E CA 0.960 57.438 56.400 0.130 0.000 0.824 50 E CB 0.062 29.829 29.700 0.111 0.000 0.756 50 E HN 0.422 nan 8.360 nan 0.000 0.477 51 Y N 0.679 120.903 120.300 -0.127 0.000 2.397 51 Y HA 0.052 4.603 4.550 0.001 0.000 0.292 51 Y C 1.589 177.417 175.900 -0.120 0.000 1.115 51 Y CA 0.941 58.962 58.100 -0.133 0.000 1.208 51 Y CB 0.458 38.751 38.460 -0.278 0.000 1.046 51 Y HN -0.029 nan 8.280 nan 0.000 0.552 52 N N -0.828 117.886 118.700 0.024 0.000 2.368 52 N HA 0.130 4.870 4.740 0.001 0.000 0.178 52 N C 1.448 176.999 175.510 0.070 0.000 1.076 52 N CA 0.856 53.934 53.050 0.046 0.000 0.889 52 N CB 0.305 38.767 38.487 -0.043 0.000 1.040 52 N HN 0.321 nan 8.380 nan 0.000 0.463 53 A N 0.554 123.419 122.820 0.074 0.000 2.095 53 A HA 0.229 4.549 4.320 0.001 0.000 0.212 53 A C 0.782 178.442 177.584 0.127 0.000 1.162 53 A CA 0.301 52.431 52.037 0.155 0.000 0.753 53 A CB 0.330 19.452 19.000 0.203 0.000 0.840 53 A HN -0.012 nan 8.150 nan 0.000 0.468 54 I N -0.900 119.653 120.570 -0.028 0.000 2.437 54 I HA 0.539 4.710 4.170 0.001 0.000 0.298 54 I C 1.307 177.428 176.117 0.006 0.000 0.984 54 I CA 0.909 62.216 61.300 0.010 0.000 1.214 54 I CB 0.786 38.702 38.000 -0.139 0.000 1.365 54 I HN 0.407 nan 8.210 nan 0.000 0.469 55 G N 3.859 112.680 108.800 0.034 0.000 2.255 55 G HA2 -0.114 3.847 3.960 0.001 0.000 0.196 55 G HA3 -0.114 3.847 3.960 0.001 0.000 0.196 55 G C 0.388 175.159 174.900 -0.214 0.000 0.998 55 G CA -0.185 44.864 45.100 -0.084 0.000 0.656 55 G HN 0.992 nan 8.290 nan 0.000 0.490 56 G N -0.431 108.079 108.800 -0.484 0.000 2.613 56 G HA2 0.575 4.536 3.960 0.001 0.000 0.303 56 G HA3 0.575 4.536 3.960 0.001 0.000 0.303 56 G C 0.619 175.032 174.900 -0.813 0.000 1.312 56 G CA 0.048 44.833 45.100 -0.525 0.000 1.036 56 G HN 0.168 nan 8.290 nan 0.000 0.513 57 K N -1.307 118.822 120.400 -0.452 0.000 2.432 57 K HA 0.132 4.452 4.320 0.001 0.000 0.196 57 K C -0.170 176.343 176.600 -0.146 0.000 1.038 57 K CA 0.098 56.236 56.287 -0.248 0.000 0.986 57 K CB -0.316 32.131 32.500 -0.088 0.000 0.782 57 K HN 0.533 nan 8.250 nan 0.000 0.485 58 Y N -0.963 119.325 120.300 -0.019 0.000 4.177 58 Y HA -0.347 4.204 4.550 0.001 0.000 0.227 58 Y C 0.745 176.550 175.900 -0.159 0.000 1.154 58 Y CA 0.121 58.168 58.100 -0.088 0.000 1.887 58 Y CB -2.594 35.840 38.460 -0.043 0.000 1.594 58 Y HN 0.185 nan 8.280 nan 0.000 0.668 59 N N 0.670 119.356 118.700 -0.022 0.000 2.120 59 N HA -0.117 4.623 4.740 0.001 0.000 0.188 59 N C 1.815 177.276 175.510 -0.082 0.000 1.024 59 N CA 1.737 54.779 53.050 -0.013 0.000 0.852 59 N CB -0.221 38.213 38.487 -0.089 0.000 1.003 59 N HN 0.609 nan 8.380 nan 0.000 0.424 60 R N 0.063 120.463 120.500 -0.167 0.000 2.073 60 R HA -0.044 4.297 4.340 0.001 0.000 0.234 60 R C 2.353 178.540 176.300 -0.189 0.000 1.134 60 R CA 1.454 57.428 56.100 -0.210 0.000 0.952 60 R CB -0.599 29.593 30.300 -0.180 0.000 0.850 60 R HN 0.241 nan 8.270 nan 0.000 0.433 61 G N 0.651 109.314 108.800 -0.228 0.000 2.403 61 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 61 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 61 G C 1.427 175.909 174.900 -0.697 0.000 1.154 61 G CA 0.157 45.029 45.100 -0.379 0.000 0.784 61 G HN 0.112 nan 8.290 nan 0.000 0.538 62 L N 0.690 121.462 121.223 -0.752 0.000 2.131 62 L HA -0.086 4.255 4.340 0.001 0.000 0.210 62 L C 3.076 179.644 176.870 -0.504 0.000 1.092 62 L CA 1.317 55.739 54.840 -0.697 0.000 0.759 62 L CB -0.452 41.379 42.059 -0.380 0.000 0.903 62 L HN 0.174 nan 8.230 nan 0.000 0.435 63 T N -0.917 113.456 114.554 -0.302 0.000 2.881 63 T HA -0.138 4.212 4.350 0.001 0.000 0.270 63 T C 1.928 176.489 174.700 -0.231 0.000 1.068 63 T CA 1.062 63.024 62.100 -0.230 0.000 1.131 63 T CB -0.060 68.756 68.868 -0.088 0.000 0.871 63 T HN 0.099 nan 8.240 nan 0.000 0.479 64 V N 0.952 120.736 119.914 -0.217 0.000 2.379 64 V HA -0.116 4.004 4.120 0.001 0.000 0.245 64 V C 2.574 178.596 176.094 -0.119 0.000 1.044 64 V CA 1.132 63.348 62.300 -0.141 0.000 1.036 64 V CB -0.586 31.184 31.823 -0.088 0.000 0.664 64 V HN 0.319 nan 8.190 nan 0.000 0.453 65 V N -0.225 119.586 119.914 -0.172 0.000 2.216 65 V HA -0.227 3.893 4.120 0.001 0.000 0.243 65 V C 2.413 178.459 176.094 -0.080 0.000 1.044 65 V CA 2.006 64.250 62.300 -0.093 0.000 0.995 65 V CB -0.716 31.071 31.823 -0.059 0.000 0.633 65 V HN 0.351 nan 8.190 nan 0.000 0.446 66 V N 0.671 120.436 119.914 -0.247 0.000 2.226 66 V HA -0.398 3.722 4.120 0.001 0.000 0.254 66 V C 2.756 178.737 176.094 -0.187 0.000 1.065 66 V CA 2.695 64.822 62.300 -0.287 0.000 1.039 66 V CB -1.440 30.032 31.823 -0.586 0.000 0.653 66 V HN 0.609 nan 8.190 nan 0.000 0.450 67 A N -1.055 121.653 122.820 -0.187 0.000 2.024 67 A HA -0.249 4.071 4.320 0.001 0.000 0.220 67 A C 2.065 179.581 177.584 -0.113 0.000 1.164 67 A CA 2.120 54.057 52.037 -0.167 0.000 0.643 67 A CB -0.723 18.167 19.000 -0.184 0.000 0.806 67 A HN 0.607 nan 8.150 nan 0.000 0.451 68 F N 1.066 120.900 119.950 -0.193 0.000 2.113 68 F HA -0.135 4.393 4.527 0.001 0.000 0.297 68 F C 2.238 177.949 175.800 -0.149 0.000 1.103 68 F CA 1.771 59.670 58.000 -0.168 0.000 1.248 68 F CB -0.207 38.689 39.000 -0.173 0.000 0.999 68 F HN 0.157 nan 8.300 nan 0.000 0.475 69 R N 0.260 120.604 120.500 -0.260 0.000 2.280 69 R HA -0.048 4.293 4.340 0.001 0.000 0.207 69 R C 1.489 177.629 176.300 -0.268 0.000 1.043 69 R CA 1.246 57.157 56.100 -0.316 0.000 1.006 69 R CB -0.433 29.789 30.300 -0.129 0.000 0.885 69 R HN 0.477 nan 8.270 nan 0.000 0.467 70 E N 0.173 120.232 120.200 -0.235 0.000 2.452 70 E HA 0.086 4.436 4.350 0.001 0.000 0.197 70 E C 1.547 178.025 176.600 -0.203 0.000 1.022 70 E CA 0.171 56.457 56.400 -0.190 0.000 0.890 70 E CB 0.430 30.031 29.700 -0.164 0.000 0.918 70 E HN 0.259 nan 8.360 nan 0.000 0.496 71 L N 0.131 121.201 121.223 -0.255 0.000 2.349 71 L HA 0.156 4.496 4.340 0.001 0.000 0.200 71 L C 0.826 177.549 176.870 -0.245 0.000 1.064 71 L CA 0.112 54.820 54.840 -0.221 0.000 0.821 71 L CB 0.363 42.305 42.059 -0.194 0.000 1.027 71 L HN -0.111 nan 8.230 nan 0.000 0.476 72 V N 1.431 121.104 119.914 -0.403 0.000 2.614 72 V HA 0.002 4.122 4.120 0.001 0.000 0.291 72 V C 0.421 176.332 176.094 -0.305 0.000 1.049 72 V CA -0.316 61.751 62.300 -0.389 0.000 1.038 72 V CB 1.188 32.596 31.823 -0.691 0.000 0.980 72 V HN 0.234 nan 8.190 nan 0.000 0.481 73 E N 6.486 126.577 120.200 -0.183 0.000 2.415 73 E HA 0.047 4.398 4.350 0.001 0.000 0.263 73 E C -1.596 174.924 176.600 -0.133 0.000 0.995 73 E CA -1.266 55.055 56.400 -0.131 0.000 0.915 73 E CB 1.053 30.705 29.700 -0.079 0.000 0.951 73 E HN 0.429 nan 8.360 nan 0.000 0.449 74 P HA -0.290 nan 4.420 nan 0.000 0.219 74 P C 0.838 178.100 177.300 -0.063 0.000 1.153 74 P CA 1.978 65.022 63.100 -0.093 0.000 0.865 74 P CB -0.021 31.638 31.700 -0.069 0.000 0.788 75 R N 0.150 120.621 120.500 -0.049 0.000 2.148 75 R HA -0.051 4.290 4.340 0.001 0.000 0.227 75 R C 1.479 177.768 176.300 -0.018 0.000 1.103 75 R CA 1.381 57.465 56.100 -0.027 0.000 0.983 75 R CB -0.706 29.582 30.300 -0.020 0.000 0.874 75 R HN 0.159 nan 8.270 nan 0.000 0.451 76 K N 0.722 121.104 120.400 -0.029 0.000 2.417 76 K HA 0.072 4.393 4.320 0.001 0.000 0.196 76 K C 0.303 176.916 176.600 0.022 0.000 1.023 76 K CA 0.075 56.362 56.287 -0.000 0.000 1.122 76 K CB 0.601 33.101 32.500 0.001 0.000 0.850 76 K HN 0.281 nan 8.250 nan 0.000 0.521 77 Q N 2.364 122.158 119.800 -0.011 0.000 2.894 77 Q HA -0.002 4.338 4.340 0.001 0.000 0.358 77 Q C -0.325 175.701 176.000 0.042 0.000 1.155 77 Q CA -0.278 55.544 55.803 0.032 0.000 0.960 77 Q CB 0.128 28.834 28.738 -0.053 0.000 1.428 77 Q HN 0.363 nan 8.270 nan 0.000 0.437 78 D N -0.855 119.574 120.400 0.048 0.000 2.312 78 D HA -0.063 4.577 4.640 0.001 0.000 0.244 78 D C 0.803 177.103 176.300 0.000 0.000 1.328 78 D CA 0.193 54.207 54.000 0.024 0.000 0.965 78 D CB 0.770 41.588 40.800 0.029 0.000 1.140 78 D HN 0.145 nan 8.370 nan 0.000 0.523 79 A N -0.203 122.615 122.820 -0.003 0.000 1.968 79 A HA -0.161 4.159 4.320 0.001 0.000 0.217 79 A C 1.712 179.275 177.584 -0.036 0.000 1.169 79 A CA 1.515 53.539 52.037 -0.022 0.000 0.638 79 A CB -0.438 18.573 19.000 0.019 0.000 0.812 79 A HN 0.515 nan 8.150 nan 0.000 0.446 80 D N -0.562 119.838 120.400 0.001 0.000 2.224 80 D HA -0.020 4.620 4.640 0.001 0.000 0.205 80 D C 2.151 178.447 176.300 -0.007 0.000 0.965 80 D CA 1.263 55.275 54.000 0.019 0.000 0.852 80 D CB -0.033 40.788 40.800 0.036 0.000 0.947 80 D HN 0.343 nan 8.370 nan 0.000 0.494 81 S N 0.038 115.730 115.700 -0.013 0.000 2.387 81 S HA -0.045 4.425 4.470 0.001 0.000 0.226 81 S C 1.695 176.100 174.600 -0.325 0.000 1.026 81 S CA 0.154 58.335 58.200 -0.033 0.000 0.972 81 S CB -0.021 63.310 63.200 0.217 0.000 0.814 81 S HN 0.171 nan 8.310 nan 0.000 0.477 82 L N 1.639 122.663 121.223 -0.332 0.000 2.217 82 L HA 0.051 4.391 4.340 0.001 0.000 0.211 82 L C 2.162 178.474 176.870 -0.931 0.000 1.107 82 L CA 1.480 55.890 54.840 -0.718 0.000 0.783 82 L CB -0.500 41.115 42.059 -0.739 0.000 0.919 82 L HN 0.152 nan 8.230 nan 0.000 0.442 83 Q N -0.287 119.246 119.800 -0.444 0.000 2.049 83 Q HA -0.135 4.205 4.340 0.001 0.000 0.198 83 Q C 2.359 178.314 176.000 -0.074 0.000 0.971 83 Q CA 1.696 57.420 55.803 -0.132 0.000 0.833 83 Q CB -0.061 28.756 28.738 0.132 0.000 0.896 83 Q HN 0.410 nan 8.270 nan 0.000 0.434 84 R N -0.545 119.913 120.500 -0.070 0.000 2.092 84 R HA -0.020 4.321 4.340 0.001 0.000 0.231 84 R C 2.226 178.425 176.300 -0.168 0.000 1.119 84 R CA 1.007 57.095 56.100 -0.021 0.000 0.970 84 R CB -0.414 29.930 30.300 0.074 0.000 0.864 84 R HN 0.313 nan 8.270 nan 0.000 0.440 85 A N 0.682 123.239 122.820 -0.437 0.000 1.902 85 A HA -0.167 4.153 4.320 0.001 0.000 0.217 85 A C 1.615 179.113 177.584 -0.144 0.000 1.181 85 A CA 0.978 52.696 52.037 -0.532 0.000 0.623 85 A CB -0.647 17.712 19.000 -1.069 0.000 0.818 85 A HN 0.387 nan 8.150 nan 0.000 0.443 86 W N 0.385 121.584 121.300 -0.168 0.000 2.388 86 W HA -0.043 4.618 4.660 0.001 0.000 0.294 86 W C 2.439 179.078 176.519 0.201 0.000 1.212 86 W CA 1.450 58.803 57.345 0.013 0.000 1.271 86 W CB -1.525 27.721 29.460 -0.357 0.000 1.126 86 W HN 0.327 nan 8.180 nan 0.000 0.535 87 T N 0.759 115.465 114.554 0.252 0.000 2.701 87 T HA -0.138 4.213 4.350 0.001 0.000 0.263 87 T C 2.042 176.835 174.700 0.155 0.000 1.040 87 T CA 1.746 63.926 62.100 0.133 0.000 1.147 87 T CB -0.677 67.964 68.868 -0.378 0.000 0.865 87 T HN -0.168 nan 8.240 nan 0.000 0.426 88 V N 1.519 121.487 119.914 0.091 0.000 2.469 88 V HA -0.131 3.989 4.120 0.001 0.000 0.251 88 V C 2.795 179.019 176.094 0.217 0.000 1.064 88 V CA 1.925 64.298 62.300 0.122 0.000 1.066 88 V CB -1.313 30.568 31.823 0.097 0.000 0.667 88 V HN 0.617 nan 8.190 nan 0.000 0.461 89 G N -1.652 107.279 108.800 0.218 0.000 2.408 89 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 89 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 89 G C 1.341 176.406 174.900 0.275 0.000 1.150 89 G CA 0.373 45.580 45.100 0.179 0.000 0.776 89 G HN 0.602 nan 8.290 nan 0.000 0.542 90 W N -0.059 121.499 121.300 0.430 0.000 2.519 90 W HA 0.048 4.708 4.660 0.001 0.000 0.266 90 W C 2.579 179.215 176.519 0.196 0.000 1.253 90 W CA 0.030 57.558 57.345 0.304 0.000 1.274 90 W CB -0.154 29.379 29.460 0.121 0.000 1.114 90 W HN 0.158 nan 8.180 nan 0.000 0.596 91 C N -1.054 118.433 119.300 0.312 0.000 2.446 91 C HA -0.161 4.300 4.460 0.001 0.000 0.277 91 C C 2.615 177.810 174.990 0.342 0.000 1.275 91 C CA 0.915 60.004 59.018 0.120 0.000 1.727 91 C CB -1.225 26.344 27.740 -0.286 0.000 2.010 91 C HN 0.137 nan 8.230 nan 0.000 0.486 92 V N 0.960 121.149 119.914 0.458 0.000 2.407 92 V HA -0.174 3.947 4.120 0.001 0.000 0.248 92 V C 2.494 178.795 176.094 0.345 0.000 1.055 92 V CA 1.782 64.345 62.300 0.438 0.000 1.049 92 V CB -0.639 31.330 31.823 0.244 0.000 0.662 92 V HN 0.534 nan 8.190 nan 0.000 0.455 93 E N 0.028 120.414 120.200 0.311 0.000 2.152 93 E HA -0.087 4.264 4.350 0.001 0.000 0.192 93 E C 2.227 179.038 176.600 0.351 0.000 0.983 93 E CA 0.906 57.498 56.400 0.319 0.000 0.818 93 E CB -0.155 29.746 29.700 0.334 0.000 0.758 93 E HN 0.519 nan 8.360 nan 0.000 0.467 94 L N 0.398 121.832 121.223 0.352 0.000 2.109 94 L HA -0.120 4.221 4.340 0.001 0.000 0.207 94 L C 2.651 179.657 176.870 0.226 0.000 1.086 94 L CA 0.498 55.493 54.840 0.259 0.000 0.760 94 L CB -0.356 41.807 42.059 0.174 0.000 0.910 94 L HN 0.119 nan 8.230 nan 0.000 0.437 95 L N -0.277 121.108 121.223 0.269 0.000 2.042 95 L HA -0.280 4.061 4.340 0.001 0.000 0.210 95 L C 2.703 179.751 176.870 0.296 0.000 1.076 95 L CA 1.618 56.642 54.840 0.306 0.000 0.749 95 L CB -0.268 42.069 42.059 0.463 0.000 0.893 95 L HN 0.300 nan 8.230 nan 0.000 0.432 96 Q N -0.833 119.151 119.800 0.307 0.000 2.119 96 Q HA -0.196 4.145 4.340 0.001 0.000 0.201 96 Q C 2.150 178.275 176.000 0.207 0.000 0.972 96 Q CA 1.342 57.298 55.803 0.254 0.000 0.847 96 Q CB -0.124 28.828 28.738 0.358 0.000 0.903 96 Q HN 0.682 nan 8.270 nan 0.000 0.433 97 A N 0.579 123.527 122.820 0.213 0.000 1.933 97 A HA -0.195 4.126 4.320 0.001 0.000 0.218 97 A C 1.789 179.467 177.584 0.157 0.000 1.175 97 A CA 1.266 53.409 52.037 0.176 0.000 0.628 97 A CB -0.930 18.176 19.000 0.175 0.000 0.814 97 A HN 0.618 nan 8.150 nan 0.000 0.444 98 F N 0.214 120.137 119.950 -0.046 0.000 2.046 98 F HA -0.178 4.350 4.527 0.001 0.000 0.297 98 F C 1.846 177.537 175.800 -0.181 0.000 1.123 98 F CA 1.624 59.522 58.000 -0.170 0.000 1.199 98 F CB -0.897 37.906 39.000 -0.330 0.000 0.972 98 F HN 0.199 nan 8.300 nan 0.000 0.474 99 F N 0.620 120.365 119.950 -0.342 0.000 2.134 99 F HA -0.141 4.386 4.527 0.001 0.000 0.299 99 F C 2.374 178.052 175.800 -0.203 0.000 1.097 99 F CA 1.342 59.078 58.000 -0.440 0.000 1.264 99 F CB -1.135 37.618 39.000 -0.411 0.000 1.001 99 F HN -0.004 nan 8.300 nan 0.000 0.479 100 L N -1.102 120.182 121.223 0.101 0.000 2.093 100 L HA -0.162 4.179 4.340 0.001 0.000 0.208 100 L C 2.356 179.293 176.870 0.111 0.000 1.085 100 L CA 0.517 55.426 54.840 0.114 0.000 0.755 100 L CB -0.835 41.311 42.059 0.145 0.000 0.904 100 L HN -0.019 nan 8.230 nan 0.000 0.435 101 V N 0.437 120.418 119.914 0.111 0.000 2.261 101 V HA -0.308 3.813 4.120 0.001 0.000 0.246 101 V C 2.783 178.934 176.094 0.094 0.000 1.047 101 V CA 2.031 64.432 62.300 0.168 0.000 1.015 101 V CB -0.799 31.136 31.823 0.187 0.000 0.642 101 V HN 0.486 nan 8.190 nan 0.000 0.446 102 A N -0.639 122.182 122.820 0.002 0.000 1.930 102 A HA -0.271 4.049 4.320 0.001 0.000 0.217 102 A C 2.204 179.753 177.584 -0.059 0.000 1.175 102 A CA 1.792 53.797 52.037 -0.054 0.000 0.627 102 A CB -0.625 18.297 19.000 -0.129 0.000 0.815 102 A HN 0.629 nan 8.150 nan 0.000 0.443 103 D N -0.229 120.161 120.400 -0.017 0.000 2.144 103 D HA -0.173 4.468 4.640 0.001 0.000 0.200 103 D C 0.855 177.152 176.300 -0.005 0.000 0.978 103 D CA 1.415 55.415 54.000 0.000 0.000 0.833 103 D CB -0.164 40.660 40.800 0.040 0.000 0.961 103 D HN 0.325 nan 8.370 nan 0.000 0.470 104 D N 0.319 120.738 120.400 0.030 0.000 2.178 104 D HA -0.082 4.559 4.640 0.001 0.000 0.201 104 D C 2.255 178.468 176.300 -0.146 0.000 0.980 104 D CA 0.420 54.468 54.000 0.080 0.000 0.842 104 D CB -0.085 40.871 40.800 0.259 0.000 0.948 104 D HN 0.424 nan 8.370 nan 0.000 0.472 105 I N 0.219 120.529 120.570 -0.434 0.000 2.193 105 I HA -0.192 3.979 4.170 0.001 0.000 0.240 105 I C 2.344 178.228 176.117 -0.388 0.000 1.084 105 I CA 0.774 61.555 61.300 -0.864 0.000 1.365 105 I CB -0.189 37.440 38.000 -0.618 0.000 1.064 105 I HN -0.086 nan 8.210 nan 0.000 0.410 106 M N 0.051 119.531 119.600 -0.200 0.000 2.460 106 M HA -0.145 4.336 4.480 0.001 0.000 0.263 106 M C 0.572 176.836 176.300 -0.061 0.000 1.071 106 M CA 1.265 56.502 55.300 -0.104 0.000 1.096 106 M CB -0.291 32.272 32.600 -0.062 0.000 1.408 106 M HN 0.138 nan 8.290 nan 0.000 0.463 107 D N -0.405 119.965 120.400 -0.050 0.000 2.369 107 D HA 0.118 4.759 4.640 0.001 0.000 0.211 107 D C 0.277 176.588 176.300 0.018 0.000 1.077 107 D CA 0.202 54.199 54.000 -0.005 0.000 0.842 107 D CB 0.295 41.105 40.800 0.016 0.000 0.947 107 D HN 0.019 nan 8.370 nan 0.000 0.509 108 S N -0.034 115.675 115.700 0.015 0.000 3.521 108 S HA -0.187 4.283 4.470 0.001 0.000 0.362 108 S C 0.545 175.247 174.600 0.170 0.000 1.044 108 S CA 0.296 58.565 58.200 0.115 0.000 1.091 108 S CB -1.445 61.797 63.200 0.069 0.000 0.908 108 S HN 0.196 nan 8.310 nan 0.000 0.473 109 S N -0.283 115.536 115.700 0.197 0.000 2.600 109 S HA 0.444 4.915 4.470 0.001 0.000 0.265 109 S C 1.518 176.224 174.600 0.176 0.000 1.325 109 S CA -0.408 57.890 58.200 0.164 0.000 1.002 109 S CB 0.676 63.965 63.200 0.149 0.000 0.921 109 S HN 0.434 nan 8.310 nan 0.000 0.554 110 L N 0.436 121.710 121.223 0.086 0.000 2.445 110 L HA 0.196 4.536 4.340 0.001 0.000 0.207 110 L C 1.110 178.000 176.870 0.032 0.000 1.053 110 L CA 0.322 55.180 54.840 0.029 0.000 0.841 110 L CB 0.007 42.070 42.059 0.007 0.000 1.074 110 L HN 0.735 nan 8.230 nan 0.000 0.479 111 T N -1.627 112.960 114.554 0.054 0.000 2.887 111 T HA 0.702 5.052 4.350 0.001 0.000 0.292 111 T C -0.796 173.953 174.700 0.082 0.000 1.087 111 T CA -0.776 61.362 62.100 0.063 0.000 1.009 111 T CB 2.958 71.848 68.868 0.037 0.000 1.203 111 T HN 0.079 nan 8.240 nan 0.000 0.518 112 R N 0.111 120.662 120.500 0.086 0.000 2.560 112 R HA 0.531 4.872 4.340 0.001 0.000 0.267 112 R C -0.772 175.559 176.300 0.053 0.000 1.150 112 R CA -0.373 55.776 56.100 0.083 0.000 0.997 112 R CB 0.657 31.035 30.300 0.130 0.000 1.250 112 R HN 0.854 nan 8.270 nan 0.000 0.433 113 R N 3.357 123.872 120.500 0.024 0.000 3.525 113 R HA -0.207 4.133 4.340 0.001 0.000 0.276 113 R C 0.761 177.053 176.300 -0.013 0.000 1.116 113 R CA 1.095 57.190 56.100 -0.009 0.000 0.745 113 R CB -1.869 28.413 30.300 -0.031 0.000 1.185 113 R HN 1.336 nan 8.270 nan 0.000 0.454 114 G N -0.849 107.952 108.800 0.001 0.000 2.220 114 G HA2 -0.413 3.548 3.960 0.001 0.000 0.269 114 G HA3 -0.413 3.548 3.960 0.001 0.000 0.269 114 G C 0.134 175.039 174.900 0.008 0.000 0.977 114 G CA 1.121 46.221 45.100 0.000 0.000 0.634 114 G HN 0.641 nan 8.290 nan 0.000 0.539 115 Q N -0.263 119.546 119.800 0.016 0.000 2.333 115 Q HA 0.792 5.133 4.340 0.001 0.000 0.266 115 Q C 0.343 176.402 176.000 0.099 0.000 1.053 115 Q CA -1.348 54.481 55.803 0.042 0.000 0.890 115 Q CB 1.510 30.241 28.738 -0.010 0.000 1.337 115 Q HN 0.297 nan 8.270 nan 0.000 0.474 116 I N 1.029 121.685 120.570 0.143 0.000 2.588 116 I HA 0.030 4.200 4.170 0.001 0.000 0.283 116 I C 0.073 176.321 176.117 0.219 0.000 1.119 116 I CA -0.715 60.661 61.300 0.127 0.000 1.419 116 I CB 0.442 38.491 38.000 0.082 0.000 1.394 116 I HN 0.675 nan 8.210 nan 0.000 0.562 117 C N 6.006 125.382 119.300 0.127 0.000 2.634 117 C HA -0.116 4.345 4.460 0.001 0.000 0.417 117 C C 1.846 176.950 174.990 0.189 0.000 1.334 117 C CA -0.300 58.842 59.018 0.208 0.000 1.829 117 C CB -0.183 27.663 27.740 0.178 0.000 2.665 117 C HN 0.976 nan 8.230 nan 0.000 0.614 118 W N 2.757 124.130 121.300 0.122 0.000 2.302 118 W HA -0.283 4.377 4.660 0.001 0.000 0.320 118 W C 2.101 178.575 176.519 -0.075 0.000 1.241 118 W CA 2.381 59.674 57.345 -0.086 0.000 1.264 118 W CB -0.547 28.921 29.460 0.013 0.000 1.154 118 W HN 1.003 nan 8.180 nan 0.000 0.483 119 Y N 0.818 121.057 120.300 -0.102 0.000 2.403 119 Y HA -0.158 4.392 4.550 0.001 0.000 0.291 119 Y C 2.226 178.003 175.900 -0.205 0.000 1.143 119 Y CA 1.590 59.558 58.100 -0.219 0.000 1.257 119 Y CB -1.425 37.001 38.460 -0.057 0.000 0.984 119 Y HN -0.032 nan 8.280 nan 0.000 0.550 120 Q N 1.410 120.680 119.800 -0.884 0.000 2.311 120 Q HA 0.019 4.359 4.340 0.001 0.000 0.203 120 Q C 0.262 176.027 176.000 -0.392 0.000 0.954 120 Q CA 0.645 56.022 55.803 -0.710 0.000 0.885 120 Q CB -0.067 28.303 28.738 -0.612 0.000 0.963 120 Q HN 0.544 nan 8.270 nan 0.000 0.471 121 K N 1.954 122.116 120.400 -0.397 0.000 2.448 121 K HA 0.072 4.392 4.320 0.001 0.000 0.278 121 K C -2.346 174.058 176.600 -0.327 0.000 1.009 121 K CA -1.362 54.718 56.287 -0.346 0.000 0.995 121 K CB 0.139 32.344 32.500 -0.491 0.000 0.917 121 K HN -0.080 nan 8.250 nan 0.000 0.481 122 P HA -0.071 nan 4.420 nan 0.000 0.264 122 P C 0.549 177.732 177.300 -0.195 0.000 1.193 122 P CA 0.820 63.818 63.100 -0.171 0.000 0.763 122 P CB 0.623 32.256 31.700 -0.111 0.000 0.810 123 G N 1.055 109.753 108.800 -0.169 0.000 2.253 123 G HA2 -0.289 3.671 3.960 0.001 0.000 0.251 123 G HA3 -0.289 3.671 3.960 0.001 0.000 0.251 123 G C 0.841 175.615 174.900 -0.209 0.000 0.998 123 G CA 0.344 45.350 45.100 -0.157 0.000 0.621 123 G HN 0.401 nan 8.290 nan 0.000 0.524 124 V N 0.861 120.573 119.914 -0.337 0.000 2.339 124 V HA 0.528 4.648 4.120 0.001 0.000 0.234 124 V C 2.597 178.542 176.094 -0.247 0.000 1.053 124 V CA 2.254 64.294 62.300 -0.434 0.000 1.042 124 V CB -1.078 30.181 31.823 -0.940 0.000 0.678 124 V HN 2.094 nan 8.190 nan 0.000 0.475 125 G N 0.261 108.932 108.800 -0.214 0.000 2.574 125 G HA2 -0.310 3.651 3.960 0.001 0.000 0.282 125 G HA3 -0.310 3.651 3.960 0.001 0.000 0.282 125 G C 0.599 175.503 174.900 0.006 0.000 1.257 125 G CA 0.427 45.493 45.100 -0.057 0.000 0.956 125 G HN 0.411 nan 8.290 nan 0.000 0.560 126 L N 0.884 122.121 121.223 0.024 0.000 2.450 126 L HA -0.032 4.308 4.340 0.001 0.000 0.224 126 L C 2.166 179.054 176.870 0.031 0.000 1.149 126 L CA 1.301 56.158 54.840 0.027 0.000 0.816 126 L CB -0.497 41.573 42.059 0.017 0.000 0.932 126 L HN 0.433 nan 8.230 nan 0.000 0.449 127 D N 0.628 121.037 120.400 0.016 0.000 2.310 127 D HA -0.102 4.539 4.640 0.001 0.000 0.212 127 D C 2.165 178.524 176.300 0.099 0.000 0.965 127 D CA 1.081 55.105 54.000 0.040 0.000 0.879 127 D CB 0.220 41.029 40.800 0.015 0.000 0.921 127 D HN 0.313 nan 8.370 nan 0.000 0.510 128 A N 0.417 123.298 122.820 0.101 0.000 2.125 128 A HA -0.113 4.207 4.320 0.001 0.000 0.219 128 A C 2.235 179.949 177.584 0.218 0.000 1.156 128 A CA 0.491 52.676 52.037 0.245 0.000 0.671 128 A CB -0.525 18.616 19.000 0.235 0.000 0.794 128 A HN 0.213 nan 8.150 nan 0.000 0.459 129 I N -0.415 120.233 120.570 0.129 0.000 2.179 129 I HA -0.255 3.916 4.170 0.001 0.000 0.242 129 I C 2.395 178.590 176.117 0.130 0.000 1.088 129 I CA 1.757 63.121 61.300 0.107 0.000 1.357 129 I CB -0.337 37.702 38.000 0.065 0.000 1.051 129 I HN 0.421 nan 8.210 nan 0.000 0.409 130 N N 0.722 119.492 118.700 0.117 0.000 2.270 130 N HA -0.180 4.561 4.740 0.001 0.000 0.181 130 N C 1.461 177.047 175.510 0.128 0.000 1.016 130 N CA 1.187 54.301 53.050 0.106 0.000 0.870 130 N CB 0.009 38.545 38.487 0.082 0.000 0.979 130 N HN 0.176 nan 8.380 nan 0.000 0.431 131 D N 0.103 120.609 120.400 0.178 0.000 2.123 131 D HA -0.136 4.505 4.640 0.001 0.000 0.196 131 D C 1.754 178.147 176.300 0.156 0.000 0.992 131 D CA 1.295 55.409 54.000 0.191 0.000 0.833 131 D CB -0.476 40.540 40.800 0.360 0.000 0.954 131 D HN 0.425 nan 8.370 nan 0.000 0.455 132 A N 1.030 123.974 122.820 0.207 0.000 1.902 132 A HA -0.211 4.110 4.320 0.001 0.000 0.217 132 A C 1.986 179.750 177.584 0.299 0.000 1.181 132 A CA 1.619 53.827 52.037 0.286 0.000 0.623 132 A CB -0.924 18.242 19.000 0.275 0.000 0.818 132 A HN 0.271 nan 8.150 nan 0.000 0.443 133 N N -0.284 118.536 118.700 0.200 0.000 2.149 133 N HA -0.117 4.623 4.740 0.001 0.000 0.188 133 N C 1.616 177.085 175.510 -0.069 0.000 1.019 133 N CA 1.242 54.321 53.050 0.048 0.000 0.857 133 N CB -0.270 38.260 38.487 0.071 0.000 0.997 133 N HN 0.440 nan 8.380 nan 0.000 0.426 134 L N 0.701 121.921 121.223 -0.005 0.000 2.093 134 L HA -0.114 4.226 4.340 0.001 0.000 0.208 134 L C 2.063 178.899 176.870 -0.056 0.000 1.085 134 L CA 0.746 55.572 54.840 -0.024 0.000 0.755 134 L CB -0.236 41.828 42.059 0.008 0.000 0.904 134 L HN 0.234 nan 8.230 nan 0.000 0.435 135 L N -0.489 120.712 121.223 -0.037 0.000 2.083 135 L HA -0.247 4.093 4.340 0.001 0.000 0.209 135 L C 2.579 179.358 176.870 -0.151 0.000 1.083 135 L CA 1.346 56.163 54.840 -0.038 0.000 0.752 135 L CB -0.455 41.638 42.059 0.056 0.000 0.899 135 L HN 0.353 nan 8.230 nan 0.000 0.433 136 E N 0.409 120.375 120.200 -0.390 0.000 2.047 136 E HA -0.245 4.106 4.350 0.001 0.000 0.191 136 E C 2.257 178.726 176.600 -0.218 0.000 0.987 136 E CA 1.157 57.191 56.400 -0.609 0.000 0.799 136 E CB -0.027 28.863 29.700 -1.351 0.000 0.752 136 E HN 0.430 nan 8.360 nan 0.000 0.449 137 A N 0.712 123.450 122.820 -0.137 0.000 1.948 137 A HA -0.249 4.072 4.320 0.001 0.000 0.220 137 A C 2.472 180.059 177.584 0.006 0.000 1.177 137 A CA 1.647 53.685 52.037 0.002 0.000 0.636 137 A CB -1.108 17.878 19.000 -0.023 0.000 0.815 137 A HN 0.557 nan 8.150 nan 0.000 0.449 138 C N -0.787 118.478 119.300 -0.059 0.000 2.410 138 C HA -0.086 4.374 4.460 0.001 0.000 0.281 138 C C 2.505 177.417 174.990 -0.130 0.000 1.318 138 C CA 0.817 59.794 59.018 -0.067 0.000 1.776 138 C CB -1.469 26.233 27.740 -0.062 0.000 1.942 138 C HN 0.635 nan 8.230 nan 0.000 0.508 139 I N -0.296 120.122 120.570 -0.254 0.000 2.163 139 I HA -0.256 3.915 4.170 0.001 0.000 0.243 139 I C 2.149 177.899 176.117 -0.611 0.000 1.085 139 I CA 1.981 62.968 61.300 -0.522 0.000 1.347 139 I CB -0.444 37.048 38.000 -0.848 0.000 1.044 139 I HN 0.337 nan 8.210 nan 0.000 0.408 140 Y N 0.314 120.536 120.300 -0.130 0.000 2.457 140 Y HA -0.010 4.541 4.550 0.001 0.000 0.292 140 Y C 2.572 178.466 175.900 -0.009 0.000 1.125 140 Y CA 0.484 58.535 58.100 -0.082 0.000 1.254 140 Y CB -0.426 37.991 38.460 -0.072 0.000 1.012 140 Y HN 0.004 nan 8.280 nan 0.000 0.555 141 R N -0.023 120.520 120.500 0.072 0.000 2.073 141 R HA -0.079 4.261 4.340 0.001 0.000 0.229 141 R C 2.044 178.396 176.300 0.087 0.000 1.120 141 R CA 1.244 57.389 56.100 0.074 0.000 0.967 141 R CB -0.635 29.688 30.300 0.037 0.000 0.862 141 R HN 0.374 nan 8.270 nan 0.000 0.436 142 L N 0.744 121.994 121.223 0.045 0.000 2.027 142 L HA -0.152 4.189 4.340 0.001 0.000 0.206 142 L C 2.496 179.467 176.870 0.168 0.000 1.074 142 L CA 1.060 55.968 54.840 0.112 0.000 0.745 142 L CB -0.486 41.565 42.059 -0.014 0.000 0.898 142 L HN 0.167 nan 8.230 nan 0.000 0.433 143 L N 0.015 121.274 121.223 0.060 0.000 2.129 143 L HA -0.280 4.060 4.340 0.001 0.000 0.212 143 L C 2.691 179.793 176.870 0.387 0.000 1.087 143 L CA 1.496 56.431 54.840 0.158 0.000 0.757 143 L CB -0.405 41.668 42.059 0.023 0.000 0.896 143 L HN 0.318 nan 8.230 nan 0.000 0.434 144 K N 0.417 121.017 120.400 0.335 0.000 2.067 144 K HA -0.073 4.247 4.320 0.001 0.000 0.203 144 K C 2.124 178.774 176.600 0.084 0.000 1.048 144 K CA 0.619 57.060 56.287 0.257 0.000 0.954 144 K CB 0.046 32.680 32.500 0.225 0.000 0.737 144 K HN 0.185 nan 8.250 nan 0.000 0.444 145 L N 0.196 121.486 121.223 0.113 0.000 2.261 145 L HA -0.181 4.160 4.340 0.001 0.000 0.216 145 L C 1.454 178.287 176.870 -0.063 0.000 1.114 145 L CA 1.243 56.087 54.840 0.007 0.000 0.777 145 L CB -0.189 41.876 42.059 0.011 0.000 0.910 145 L HN 0.286 nan 8.230 nan 0.000 0.440 146 Y N -3.148 117.168 120.300 0.027 0.000 2.467 146 Y HA 0.098 4.648 4.550 0.001 0.000 0.259 146 Y C 1.847 177.767 175.900 0.032 0.000 1.084 146 Y CA -0.124 58.001 58.100 0.040 0.000 1.275 146 Y CB 0.361 38.874 38.460 0.087 0.000 1.208 146 Y HN 0.042 nan 8.280 nan 0.000 0.511 147 C N 0.070 119.488 119.300 0.196 0.000 3.525 147 C HA 0.171 4.632 4.460 0.001 0.000 0.289 147 C C 2.264 177.161 174.990 -0.155 0.000 1.496 147 C CA -0.486 58.601 59.018 0.114 0.000 1.804 147 C CB -0.651 27.296 27.740 0.344 0.000 2.708 147 C HN 0.510 nan 8.230 nan 0.000 0.642 148 R N 2.405 122.664 120.500 -0.402 0.000 2.117 148 R HA -0.178 4.163 4.340 0.001 0.000 0.243 148 R C 1.104 177.028 176.300 -0.627 0.000 1.143 148 R CA 2.171 57.677 56.100 -0.990 0.000 0.968 148 R CB -0.433 29.509 30.300 -0.597 0.000 0.863 148 R HN 0.483 nan 8.270 nan 0.000 0.444 149 E N 0.860 120.860 120.200 -0.334 0.000 2.442 149 E HA 0.014 4.364 4.350 0.001 0.000 0.195 149 E C 0.068 176.540 176.600 -0.213 0.000 1.030 149 E CA 0.152 56.416 56.400 -0.226 0.000 0.869 149 E CB 0.161 29.770 29.700 -0.151 0.000 0.857 149 E HN 0.299 nan 8.360 nan 0.000 0.505 150 Q N 1.151 120.774 119.800 -0.294 0.000 2.421 150 Q HA 0.038 4.378 4.340 0.001 0.000 0.255 150 Q C -1.501 174.285 176.000 -0.358 0.000 1.013 150 Q CA -1.381 54.152 55.803 -0.451 0.000 0.895 150 Q CB -0.043 28.064 28.738 -1.052 0.000 1.271 150 Q HN 0.066 nan 8.270 nan 0.000 0.460 151 P HA -0.107 nan 4.420 nan 0.000 0.229 151 P C 0.496 177.820 177.300 0.040 0.000 1.160 151 P CA 1.185 64.253 63.100 -0.054 0.000 0.777 151 P CB 0.049 31.768 31.700 0.033 0.000 0.814 152 Y N -4.172 116.213 120.300 0.141 0.000 2.457 152 Y HA 0.208 4.759 4.550 0.001 0.000 0.263 152 Y C 2.268 178.247 175.900 0.132 0.000 1.164 152 Y CA -1.499 56.678 58.100 0.128 0.000 1.274 152 Y CB -1.638 36.927 38.460 0.175 0.000 1.097 152 Y HN -0.251 nan 8.280 nan 0.000 0.523 153 Y N 1.919 122.203 120.300 -0.028 0.000 1.967 153 Y HA -0.389 4.161 4.550 0.001 0.000 0.260 153 Y C 2.357 178.310 175.900 0.089 0.000 1.181 153 Y CA 2.345 60.470 58.100 0.041 0.000 1.097 153 Y CB -0.940 37.493 38.460 -0.044 0.000 0.934 153 Y HN 0.295 nan 8.280 nan 0.000 0.492 154 L N 1.338 122.551 121.223 -0.016 0.000 2.043 154 L HA -0.281 4.060 4.340 0.001 0.000 0.212 154 L C 2.005 178.797 176.870 -0.130 0.000 1.075 154 L CA 2.271 57.025 54.840 -0.143 0.000 0.752 154 L CB -1.198 40.851 42.059 -0.018 0.000 0.891 154 L HN 0.330 nan 8.230 nan 0.000 0.432 155 N N -0.328 118.301 118.700 -0.118 0.000 2.104 155 N HA -0.191 4.550 4.740 0.001 0.000 0.190 155 N C 1.921 177.292 175.510 -0.230 0.000 1.024 155 N CA 1.852 54.698 53.050 -0.340 0.000 0.853 155 N CB -0.378 37.725 38.487 -0.640 0.000 1.008 155 N HN 0.417 nan 8.380 nan 0.000 0.424 156 L N 0.687 121.916 121.223 0.010 0.000 2.056 156 L HA -0.075 4.265 4.340 0.001 0.000 0.207 156 L C 2.248 179.293 176.870 0.291 0.000 1.078 156 L CA 0.755 55.732 54.840 0.228 0.000 0.749 156 L CB -0.342 41.906 42.059 0.315 0.000 0.901 156 L HN 0.125 nan 8.230 nan 0.000 0.433 157 I N -0.161 120.454 120.570 0.075 0.000 2.127 157 I HA -0.297 3.873 4.170 0.001 0.000 0.241 157 I C 2.483 178.723 176.117 0.205 0.000 1.075 157 I CA 1.505 62.889 61.300 0.139 0.000 1.334 157 I CB -0.322 37.608 38.000 -0.117 0.000 1.040 157 I HN 0.328 nan 8.210 nan 0.000 0.405 158 E N 0.433 120.673 120.200 0.066 0.000 2.110 158 E HA -0.248 4.103 4.350 0.001 0.000 0.193 158 E C 2.112 178.791 176.600 0.132 0.000 0.988 158 E CA 1.035 57.471 56.400 0.061 0.000 0.804 158 E CB -0.160 29.529 29.700 -0.019 0.000 0.745 158 E HN 0.313 nan 8.360 nan 0.000 0.458 159 L N 0.210 121.521 121.223 0.148 0.000 2.056 159 L HA -0.125 4.215 4.340 0.001 0.000 0.207 159 L C 1.974 178.948 176.870 0.172 0.000 1.078 159 L CA 1.610 56.556 54.840 0.178 0.000 0.749 159 L CB -0.455 41.717 42.059 0.187 0.000 0.901 159 L HN -0.027 nan 8.230 nan 0.000 0.433 160 F N -0.750 119.326 119.950 0.210 0.000 2.186 160 F HA -0.167 4.360 4.527 0.001 0.000 0.299 160 F C 2.204 178.202 175.800 0.331 0.000 1.090 160 F CA 1.498 59.649 58.000 0.251 0.000 1.307 160 F CB -0.380 38.715 39.000 0.157 0.000 1.019 160 F HN 0.025 nan 8.300 nan 0.000 0.489 161 L N -0.680 120.829 121.223 0.476 0.000 2.056 161 L HA -0.207 4.134 4.340 0.001 0.000 0.207 161 L C 2.480 179.521 176.870 0.285 0.000 1.078 161 L CA 1.234 56.277 54.840 0.337 0.000 0.749 161 L CB -0.708 41.445 42.059 0.157 0.000 0.901 161 L HN 0.114 nan 8.230 nan 0.000 0.433 162 Q N 0.235 120.170 119.800 0.224 0.000 2.030 162 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 162 Q C 2.236 178.366 176.000 0.216 0.000 0.986 162 Q CA 2.430 58.346 55.803 0.189 0.000 0.843 162 Q CB -0.178 28.641 28.738 0.135 0.000 0.904 162 Q HN 0.337 nan 8.270 nan 0.000 0.420 163 S N -0.181 115.652 115.700 0.223 0.000 2.400 163 S HA -0.142 4.329 4.470 0.001 0.000 0.232 163 S C 2.040 176.820 174.600 0.300 0.000 1.025 163 S CA 1.149 59.489 58.200 0.234 0.000 0.993 163 S CB -0.308 63.026 63.200 0.224 0.000 0.808 163 S HN 0.401 nan 8.310 nan 0.000 0.478 164 S N 0.396 116.351 115.700 0.425 0.000 2.357 164 S HA -0.045 4.426 4.470 0.001 0.000 0.221 164 S C 1.630 176.491 174.600 0.435 0.000 1.031 164 S CA 0.936 59.511 58.200 0.624 0.000 0.982 164 S CB -0.485 63.094 63.200 0.631 0.000 0.853 164 S HN 0.653 nan 8.310 nan 0.000 0.458 165 Y N 2.509 122.948 120.300 0.233 0.000 2.128 165 Y HA -0.252 4.298 4.550 0.001 0.000 0.284 165 Y C 2.334 178.297 175.900 0.105 0.000 1.154 165 Y CA 1.853 60.041 58.100 0.147 0.000 1.149 165 Y CB -0.679 37.835 38.460 0.091 0.000 0.976 165 Y HN 0.255 nan 8.280 nan 0.000 0.505 166 Q N -0.754 119.043 119.800 -0.005 0.000 2.084 166 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 166 Q C 2.180 178.186 176.000 0.010 0.000 0.978 166 Q CA 2.400 58.157 55.803 -0.076 0.000 0.844 166 Q CB -0.343 28.210 28.738 -0.308 0.000 0.898 166 Q HN 0.453 nan 8.270 nan 0.000 0.426 167 T N 0.955 115.493 114.554 -0.027 0.000 2.708 167 T HA -0.166 4.184 4.350 0.001 0.000 0.266 167 T C 1.480 176.062 174.700 -0.196 0.000 1.037 167 T CA 1.480 63.465 62.100 -0.192 0.000 1.146 167 T CB -0.189 68.245 68.868 -0.723 0.000 0.865 167 T HN 0.333 nan 8.240 nan 0.000 0.435 168 E N 0.390 120.530 120.200 -0.099 0.000 2.110 168 E HA -0.078 4.273 4.350 0.001 0.000 0.193 168 E C 2.161 178.690 176.600 -0.119 0.000 0.988 168 E CA 0.695 57.079 56.400 -0.026 0.000 0.804 168 E CB -0.116 29.644 29.700 0.099 0.000 0.745 168 E HN 0.287 nan 8.360 nan 0.000 0.458 169 I N 0.755 121.174 120.570 -0.251 0.000 2.226 169 I HA -0.152 4.019 4.170 0.001 0.000 0.245 169 I C 2.446 178.456 176.117 -0.179 0.000 1.100 169 I CA 1.460 62.574 61.300 -0.310 0.000 1.374 169 I CB -1.426 36.250 38.000 -0.540 0.000 1.057 169 I HN 0.147 nan 8.210 nan 0.000 0.413 170 G N -0.063 108.700 108.800 -0.063 0.000 2.422 170 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 170 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 170 G C 1.483 176.375 174.900 -0.014 0.000 1.146 170 G CA 0.169 45.286 45.100 0.029 0.000 0.769 170 G HN 0.349 nan 8.290 nan 0.000 0.547 171 Q N 0.272 120.046 119.800 -0.044 0.000 2.224 171 Q HA -0.058 4.283 4.340 0.001 0.000 0.203 171 Q C 2.757 178.746 176.000 -0.020 0.000 0.970 171 Q CA 1.407 57.192 55.803 -0.031 0.000 0.865 171 Q CB -0.629 28.087 28.738 -0.037 0.000 0.922 171 Q HN 0.437 nan 8.270 nan 0.000 0.445 172 T N 1.781 116.313 114.554 -0.036 0.000 2.708 172 T HA -0.079 4.272 4.350 0.001 0.000 0.266 172 T C 2.076 176.765 174.700 -0.018 0.000 1.037 172 T CA 0.799 62.881 62.100 -0.030 0.000 1.146 172 T CB -0.201 68.635 68.868 -0.053 0.000 0.865 172 T HN 0.172 nan 8.240 nan 0.000 0.435 173 L N 1.033 122.238 121.223 -0.030 0.000 2.046 173 L HA -0.116 4.225 4.340 0.001 0.000 0.208 173 L C 2.719 179.607 176.870 0.029 0.000 1.077 173 L CA 1.377 56.214 54.840 -0.006 0.000 0.747 173 L CB -0.573 41.475 42.059 -0.019 0.000 0.896 173 L HN 0.357 nan 8.230 nan 0.000 0.432 174 D N 0.608 121.021 120.400 0.022 0.000 2.104 174 D HA -0.207 4.434 4.640 0.001 0.000 0.194 174 D C 2.202 178.537 176.300 0.057 0.000 0.994 174 D CA 1.496 55.519 54.000 0.039 0.000 0.830 174 D CB 0.130 40.944 40.800 0.024 0.000 0.959 174 D HN 0.307 nan 8.370 nan 0.000 0.452 175 L N 0.302 121.548 121.223 0.039 0.000 2.217 175 L HA -0.063 4.278 4.340 0.001 0.000 0.211 175 L C 2.682 179.583 176.870 0.053 0.000 1.107 175 L CA 0.218 55.084 54.840 0.042 0.000 0.783 175 L CB -0.202 41.870 42.059 0.022 0.000 0.919 175 L HN 0.072 nan 8.230 nan 0.000 0.442 176 L N -0.805 120.447 121.223 0.049 0.000 2.109 176 L HA -0.108 4.233 4.340 0.001 0.000 0.207 176 L C 2.414 179.333 176.870 0.082 0.000 1.086 176 L CA 1.200 56.070 54.840 0.050 0.000 0.760 176 L CB -0.682 41.397 42.059 0.033 0.000 0.910 176 L HN 0.206 nan 8.230 nan 0.000 0.437 177 T N -0.445 114.181 114.554 0.120 0.000 3.035 177 T HA 0.077 4.427 4.350 0.001 0.000 0.268 177 T C 0.961 175.843 174.700 0.302 0.000 1.109 177 T CA 0.881 63.106 62.100 0.208 0.000 1.119 177 T CB -0.031 68.992 68.868 0.258 0.000 0.900 177 T HN 0.305 nan 8.240 nan 0.000 0.503 178 A N 2.282 125.235 122.820 0.222 0.000 3.218 178 A HA 0.565 4.885 4.320 0.001 0.000 0.321 178 A C -2.802 174.863 177.584 0.135 0.000 1.012 178 A CA -1.527 50.652 52.037 0.236 0.000 0.948 178 A CB 0.193 19.314 19.000 0.200 0.000 1.050 178 A HN 0.138 nan 8.150 nan 0.000 0.492 179 P HA 0.163 nan 4.420 nan 0.000 0.267 179 P C -0.101 177.232 177.300 0.054 0.000 1.209 179 P CA 0.092 63.228 63.100 0.060 0.000 0.763 179 P CB 0.511 32.234 31.700 0.040 0.000 0.816 180 Q N 2.195 122.018 119.800 0.037 0.000 2.315 180 Q HA 0.230 4.570 4.340 0.001 0.000 0.289 180 Q C 0.988 177.000 176.000 0.020 0.000 1.044 180 Q CA 0.103 55.922 55.803 0.026 0.000 0.920 180 Q CB -0.457 28.290 28.738 0.014 0.000 1.214 180 Q HN 0.725 nan 8.270 nan 0.000 0.392 181 G N 2.780 111.590 108.800 0.016 0.000 2.296 181 G HA2 -0.394 3.567 3.960 0.001 0.000 0.282 181 G HA3 -0.394 3.567 3.960 0.001 0.000 0.282 181 G C -0.152 174.757 174.900 0.015 0.000 1.014 181 G CA 0.726 45.833 45.100 0.011 0.000 0.812 181 G HN 0.907 nan 8.290 nan 0.000 0.508 182 N N -0.506 118.209 118.700 0.024 0.000 2.790 182 N HA 0.387 5.127 4.740 0.001 0.000 0.256 182 N C -0.126 175.392 175.510 0.013 0.000 1.409 182 N CA -0.649 52.410 53.050 0.014 0.000 0.799 182 N CB 0.858 39.352 38.487 0.011 0.000 1.170 182 N HN 0.002 nan 8.380 nan 0.000 0.507 183 V N 2.117 122.040 119.914 0.015 0.000 2.508 183 V HA 0.147 4.267 4.120 0.001 0.000 0.281 183 V C -0.069 175.985 176.094 -0.067 0.000 1.041 183 V CA 0.432 62.737 62.300 0.009 0.000 1.016 183 V CB 1.110 32.960 31.823 0.044 0.000 0.984 183 V HN 0.576 nan 8.190 nan 0.000 0.478 184 D N 3.956 124.251 120.400 -0.174 0.000 2.445 184 D HA 0.206 4.846 4.640 0.001 0.000 0.236 184 D C 0.627 176.679 176.300 -0.413 0.000 1.315 184 D CA -0.435 53.442 54.000 -0.205 0.000 0.924 184 D CB 0.750 41.461 40.800 -0.147 0.000 1.447 184 D HN 0.313 nan 8.370 nan 0.000 0.532 185 L N 1.532 122.551 121.223 -0.339 0.000 2.447 185 L HA -0.081 4.260 4.340 0.001 0.000 0.225 185 L C 2.336 179.088 176.870 -0.197 0.000 1.148 185 L CA 0.371 54.993 54.840 -0.362 0.000 0.808 185 L CB -0.319 41.665 42.059 -0.124 0.000 0.928 185 L HN 0.322 nan 8.230 nan 0.000 0.448 186 V N 1.648 121.487 119.914 -0.126 0.000 2.407 186 V HA -0.259 3.861 4.120 0.001 0.000 0.248 186 V C 2.674 178.736 176.094 -0.053 0.000 1.055 186 V CA 1.995 64.266 62.300 -0.048 0.000 1.049 186 V CB -0.378 31.425 31.823 -0.033 0.000 0.662 186 V HN 0.648 nan 8.190 nan 0.000 0.455 187 R N -1.259 119.159 120.500 -0.136 0.000 2.307 187 R HA 0.030 4.370 4.340 0.001 0.000 0.199 187 R C 0.453 176.850 176.300 0.162 0.000 1.000 187 R CA 0.273 56.358 56.100 -0.026 0.000 1.023 187 R CB -0.475 29.797 30.300 -0.047 0.000 0.908 187 R HN 0.433 nan 8.270 nan 0.000 0.473 188 F N 3.586 123.557 119.950 0.036 0.000 2.659 188 F HA 0.133 4.661 4.527 0.001 0.000 0.360 188 F C 0.869 176.682 175.800 0.022 0.000 1.218 188 F CA -0.960 57.060 58.000 0.034 0.000 1.317 188 F CB -0.692 38.302 39.000 -0.010 0.000 1.697 188 F HN -0.009 nan 8.300 nan 0.000 0.637 189 T N -3.535 111.152 114.554 0.222 0.000 2.912 189 T HA 0.246 4.597 4.350 0.001 0.000 0.280 189 T C 1.262 176.043 174.700 0.135 0.000 0.989 189 T CA -0.622 61.556 62.100 0.131 0.000 0.995 189 T CB 1.848 70.776 68.868 0.101 0.000 1.077 189 T HN 0.445 nan 8.240 nan 0.000 0.531 190 E N 0.374 120.626 120.200 0.087 0.000 2.072 190 E HA -0.120 4.230 4.350 0.001 0.000 0.191 190 E C 1.948 178.653 176.600 0.176 0.000 0.985 190 E CA 0.993 57.459 56.400 0.111 0.000 0.801 190 E CB -0.005 29.726 29.700 0.051 0.000 0.750 190 E HN 0.659 nan 8.360 nan 0.000 0.452 191 K N 0.220 120.697 120.400 0.129 0.000 2.026 191 K HA -0.191 4.130 4.320 0.001 0.000 0.208 191 K C 2.311 178.992 176.600 0.134 0.000 1.048 191 K CA 1.254 57.614 56.287 0.121 0.000 0.929 191 K CB -0.205 32.349 32.500 0.089 0.000 0.713 191 K HN -0.072 nan 8.250 nan 0.000 0.439 192 R N 1.112 121.695 120.500 0.138 0.000 2.083 192 R HA -0.211 4.130 4.340 0.001 0.000 0.237 192 R C 2.066 178.448 176.300 0.137 0.000 1.137 192 R CA 1.640 57.820 56.100 0.133 0.000 0.951 192 R CB -1.199 29.194 30.300 0.155 0.000 0.851 192 R HN 0.302 nan 8.270 nan 0.000 0.434 193 Y N 1.216 121.567 120.300 0.086 0.000 2.081 193 Y HA -0.260 4.291 4.550 0.001 0.000 0.280 193 Y C 1.866 177.826 175.900 0.101 0.000 1.163 193 Y CA 2.506 60.654 58.100 0.081 0.000 1.135 193 Y CB -0.192 38.307 38.460 0.065 0.000 0.970 193 Y HN 0.104 nan 8.280 nan 0.000 0.498 194 K N -0.467 120.006 120.400 0.122 0.000 2.152 194 K HA -0.150 4.170 4.320 0.001 0.000 0.206 194 K C 2.201 178.812 176.600 0.018 0.000 1.048 194 K CA 1.548 57.874 56.287 0.065 0.000 0.933 194 K CB -0.204 32.385 32.500 0.149 0.000 0.721 194 K HN 0.261 nan 8.250 nan 0.000 0.447 195 S N 1.222 116.961 115.700 0.066 0.000 2.355 195 S HA -0.092 4.378 4.470 0.001 0.000 0.222 195 S C 1.974 176.666 174.600 0.154 0.000 1.031 195 S CA 0.998 59.287 58.200 0.147 0.000 0.993 195 S CB -0.237 63.035 63.200 0.120 0.000 0.859 195 S HN 0.188 nan 8.310 nan 0.000 0.453 196 I N 2.033 122.611 120.570 0.013 0.000 2.076 196 I HA -0.210 3.961 4.170 0.001 0.000 0.237 196 I C 2.599 178.701 176.117 -0.026 0.000 1.059 196 I CA 1.557 62.848 61.300 -0.016 0.000 1.317 196 I CB -0.848 37.093 38.000 -0.099 0.000 1.037 196 I HN 0.265 nan 8.210 nan 0.000 0.398 197 V N -0.533 119.260 119.914 -0.202 0.000 2.392 197 V HA -0.301 3.820 4.120 0.001 0.000 0.249 197 V C 2.470 178.539 176.094 -0.042 0.000 1.059 197 V CA 2.121 64.328 62.300 -0.155 0.000 1.051 197 V CB -0.993 30.651 31.823 -0.298 0.000 0.658 197 V HN 0.446 nan 8.190 nan 0.000 0.455 198 K N -0.630 119.751 120.400 -0.033 0.000 2.009 198 K HA -0.205 4.115 4.320 0.001 0.000 0.210 198 K C 2.146 178.701 176.600 -0.075 0.000 1.049 198 K CA 2.411 58.632 56.287 -0.111 0.000 0.929 198 K CB -0.442 32.005 32.500 -0.089 0.000 0.714 198 K HN 0.588 nan 8.250 nan 0.000 0.440 199 Y N 0.883 121.277 120.300 0.156 0.000 2.243 199 Y HA -0.080 4.471 4.550 0.001 0.000 0.293 199 Y C 2.239 178.245 175.900 0.176 0.000 1.124 199 Y CA 1.664 59.934 58.100 0.283 0.000 1.159 199 Y CB -0.039 38.495 38.460 0.122 0.000 1.008 199 Y HN 0.177 nan 8.280 nan 0.000 0.527 200 K N -1.536 118.991 120.400 0.211 0.000 2.366 200 K HA 0.023 4.343 4.320 0.001 0.000 0.198 200 K C 0.943 177.649 176.600 0.177 0.000 1.044 200 K CA 1.794 58.148 56.287 0.112 0.000 0.973 200 K CB -0.069 32.463 32.500 0.052 0.000 0.767 200 K HN 0.101 nan 8.250 nan 0.000 0.475 201 T N -0.407 114.249 114.554 0.171 0.000 3.313 201 T HA 0.244 4.595 4.350 0.001 0.000 0.266 201 T C 1.835 176.545 174.700 0.017 0.000 0.987 201 T CA 0.236 62.419 62.100 0.139 0.000 1.086 201 T CB -0.057 68.901 68.868 0.150 0.000 1.159 201 T HN 0.240 nan 8.240 nan 0.000 0.450 202 A N 1.263 124.093 122.820 0.016 0.000 1.917 202 A HA -0.060 4.260 4.320 0.001 0.000 0.219 202 A C 1.860 179.397 177.584 -0.078 0.000 1.182 202 A CA 1.778 53.787 52.037 -0.047 0.000 0.633 202 A CB -1.071 17.777 19.000 -0.253 0.000 0.819 202 A HN 0.412 nan 8.150 nan 0.000 0.448 203 F N -1.072 118.899 119.950 0.035 0.000 2.075 203 F HA -0.151 4.376 4.527 0.001 0.000 0.297 203 F C 2.429 178.315 175.800 0.143 0.000 1.113 203 F CA 1.884 59.942 58.000 0.098 0.000 1.218 203 F CB -1.105 37.928 39.000 0.054 0.000 0.984 203 F HN 0.540 nan 8.300 nan 0.000 0.472 204 Y N -1.558 118.872 120.300 0.217 0.000 2.395 204 Y HA 0.090 4.640 4.550 0.001 0.000 0.293 204 Y C 2.053 177.940 175.900 -0.022 0.000 1.123 204 Y CA 1.022 59.183 58.100 0.101 0.000 1.227 204 Y CB -0.999 37.511 38.460 0.084 0.000 1.012 204 Y HN -0.099 nan 8.280 nan 0.000 0.552 205 S N -0.402 114.742 115.700 -0.927 0.000 2.446 205 S HA 0.122 4.593 4.470 0.001 0.000 0.225 205 S C 0.916 174.886 174.600 -1.051 0.000 1.016 205 S CA 1.034 58.573 58.200 -1.101 0.000 0.943 205 S CB -0.228 62.238 63.200 -1.223 0.000 0.786 205 S HN 0.532 nan 8.310 nan 0.000 0.508 206 F N -1.975 117.827 119.950 -0.246 0.000 2.496 206 F HA 0.311 4.839 4.527 0.001 0.000 0.274 206 F C 1.731 177.506 175.800 -0.042 0.000 0.924 206 F CA -0.458 57.459 58.000 -0.138 0.000 1.147 206 F CB -0.500 38.430 39.000 -0.117 0.000 0.969 206 F HN 0.051 nan 8.300 nan 0.000 0.749 207 Y N 1.333 121.683 120.300 0.085 0.000 2.109 207 Y HA -0.202 4.348 4.550 0.001 0.000 0.285 207 Y C 2.354 178.289 175.900 0.058 0.000 1.131 207 Y CA 1.566 59.716 58.100 0.083 0.000 1.121 207 Y CB -0.766 37.764 38.460 0.116 0.000 0.987 207 Y HN 0.046 nan 8.280 nan 0.000 0.495 208 L N 1.141 122.337 121.223 -0.043 0.000 1.991 208 L HA -0.204 4.136 4.340 0.001 0.000 0.221 208 L C -0.831 175.878 176.870 -0.269 0.000 1.079 208 L CA 2.679 57.408 54.840 -0.185 0.000 0.778 208 L CB -2.000 40.009 42.059 -0.083 0.000 0.893 208 L HN 0.145 nan 8.230 nan 0.000 0.437 209 P HA -0.180 nan 4.420 nan 0.000 0.214 209 P C 2.067 179.258 177.300 -0.182 0.000 1.163 209 P CA 1.637 64.638 63.100 -0.166 0.000 0.889 209 P CB -0.167 31.430 31.700 -0.172 0.000 0.790 210 I N -0.514 119.933 120.570 -0.206 0.000 2.226 210 I HA -0.172 3.999 4.170 0.001 0.000 0.245 210 I C 2.264 178.208 176.117 -0.290 0.000 1.100 210 I CA 1.592 62.759 61.300 -0.222 0.000 1.374 210 I CB -1.948 35.950 38.000 -0.170 0.000 1.057 210 I HN -0.093 nan 8.210 nan 0.000 0.413 211 A N 0.836 123.390 122.820 -0.443 0.000 1.933 211 A HA -0.097 4.223 4.320 0.001 0.000 0.218 211 A C 2.578 180.064 177.584 -0.163 0.000 1.175 211 A CA 1.855 53.630 52.037 -0.437 0.000 0.628 211 A CB -0.688 17.819 19.000 -0.822 0.000 0.814 211 A HN 0.410 nan 8.150 nan 0.000 0.444 212 A N -0.013 122.746 122.820 -0.103 0.000 1.877 212 A HA 0.147 4.468 4.320 0.001 0.000 0.216 212 A C 2.531 180.117 177.584 0.004 0.000 1.186 212 A CA 2.153 54.221 52.037 0.050 0.000 0.620 212 A CB -1.097 17.929 19.000 0.043 0.000 0.822 212 A HN 1.066 nan 8.150 nan 0.000 0.443 213 A N -0.590 122.194 122.820 -0.060 0.000 1.902 213 A HA -0.142 4.178 4.320 0.001 0.000 0.217 213 A C 2.279 179.831 177.584 -0.053 0.000 1.181 213 A CA 1.906 53.922 52.037 -0.035 0.000 0.623 213 A CB -0.576 18.393 19.000 -0.052 0.000 0.818 213 A HN 0.547 nan 8.150 nan 0.000 0.443 214 M N -2.039 117.479 119.600 -0.136 0.000 2.065 214 M HA -0.184 4.297 4.480 0.001 0.000 0.259 214 M C 2.205 178.473 176.300 -0.054 0.000 1.069 214 M CA 1.784 56.980 55.300 -0.173 0.000 1.110 214 M CB -0.634 31.727 32.600 -0.398 0.000 1.328 214 M HN 0.507 nan 8.290 nan 0.000 0.405 215 Y N 0.299 120.653 120.300 0.090 0.000 2.207 215 Y HA -0.199 4.351 4.550 0.001 0.000 0.287 215 Y C 2.363 178.226 175.900 -0.062 0.000 1.156 215 Y CA 1.465 59.618 58.100 0.088 0.000 1.182 215 Y CB -0.765 37.752 38.460 0.094 0.000 0.979 215 Y HN 0.248 nan 8.280 nan 0.000 0.521 216 M N -1.190 118.317 119.600 -0.154 0.000 2.296 216 M HA -0.111 4.370 4.480 0.001 0.000 0.265 216 M C 1.975 178.258 176.300 -0.027 0.000 1.064 216 M CA 1.454 56.416 55.300 -0.564 0.000 1.109 216 M CB -0.292 31.990 32.600 -0.531 0.000 1.396 216 M HN 0.216 nan 8.290 nan 0.000 0.430 217 A N -0.147 122.700 122.820 0.044 0.000 2.302 217 A HA 0.418 4.739 4.320 0.001 0.000 0.219 217 A C 1.690 179.324 177.584 0.083 0.000 1.243 217 A CA 0.678 52.746 52.037 0.051 0.000 0.856 217 A CB -0.923 18.058 19.000 -0.032 0.000 0.893 217 A HN 0.659 nan 8.150 nan 0.000 0.491 218 G N -0.418 108.475 108.800 0.155 0.000 2.245 218 G HA2 -0.272 3.688 3.960 0.001 0.000 0.264 218 G HA3 -0.272 3.688 3.960 0.001 0.000 0.264 218 G C 0.270 175.268 174.900 0.165 0.000 0.985 218 G CA 0.353 45.563 45.100 0.182 0.000 0.625 218 G HN 0.580 nan 8.290 nan 0.000 0.536 219 I N 2.525 123.164 120.570 0.114 0.000 2.372 219 I HA 0.296 4.466 4.170 0.001 0.000 0.298 219 I C 0.710 176.940 176.117 0.188 0.000 1.137 219 I CA 0.589 61.943 61.300 0.090 0.000 1.314 219 I CB 0.515 38.504 38.000 -0.018 0.000 1.444 219 I HN 0.304 nan 8.210 nan 0.000 0.541 220 D N 3.118 123.676 120.400 0.263 0.000 2.535 220 D HA 0.117 4.758 4.640 0.001 0.000 0.229 220 D C 0.755 177.239 176.300 0.307 0.000 1.238 220 D CA -0.361 53.865 54.000 0.377 0.000 0.824 220 D CB 0.282 41.352 40.800 0.448 0.000 1.045 220 D HN 0.367 nan 8.370 nan 0.000 0.500 221 G N 0.671 109.626 108.800 0.258 0.000 2.380 221 G HA2 0.069 4.030 3.960 0.001 0.000 0.242 221 G HA3 0.069 4.030 3.960 0.001 0.000 0.242 221 G C 0.617 175.668 174.900 0.252 0.000 1.298 221 G CA -0.342 44.880 45.100 0.203 0.000 0.878 221 G HN 0.225 nan 8.290 nan 0.000 0.542 222 E N 1.498 121.805 120.200 0.179 0.000 2.077 222 E HA -0.193 4.157 4.350 0.001 0.000 0.193 222 E C 2.164 178.863 176.600 0.164 0.000 0.989 222 E CA 1.323 57.823 56.400 0.167 0.000 0.800 222 E CB 0.068 29.837 29.700 0.114 0.000 0.746 222 E HN 0.443 nan 8.360 nan 0.000 0.452 223 K N 0.913 121.390 120.400 0.128 0.000 2.097 223 K HA -0.165 4.156 4.320 0.001 0.000 0.205 223 K C 1.773 178.438 176.600 0.108 0.000 1.050 223 K CA 1.633 57.983 56.287 0.105 0.000 0.938 223 K CB -0.051 32.500 32.500 0.084 0.000 0.718 223 K HN 0.044 nan 8.250 nan 0.000 0.442 224 E N -0.293 119.974 120.200 0.111 0.000 2.031 224 E HA -0.142 4.208 4.350 0.001 0.000 0.193 224 E C 2.084 178.706 176.600 0.037 0.000 0.994 224 E CA 1.538 57.974 56.400 0.060 0.000 0.800 224 E CB -0.349 29.363 29.700 0.020 0.000 0.752 224 E HN 0.419 nan 8.360 nan 0.000 0.447 225 H N -0.368 118.748 119.070 0.076 0.000 2.352 225 H HA -0.094 4.463 4.556 0.001 0.000 0.299 225 H C 1.953 177.362 175.328 0.136 0.000 1.097 225 H CA 1.455 57.587 56.048 0.140 0.000 1.311 225 H CB -0.147 29.711 29.762 0.160 0.000 1.377 225 H HN 0.223 nan 8.280 nan 0.000 0.504 226 A N 1.376 124.300 122.820 0.173 0.000 1.933 226 A HA -0.182 4.138 4.320 0.001 0.000 0.218 226 A C 2.264 179.830 177.584 -0.030 0.000 1.175 226 A CA 1.507 53.575 52.037 0.053 0.000 0.628 226 A CB -0.220 18.807 19.000 0.046 0.000 0.814 226 A HN 0.392 nan 8.150 nan 0.000 0.444 227 N N 0.373 119.074 118.700 0.001 0.000 2.171 227 N HA -0.060 4.680 4.740 0.001 0.000 0.184 227 N C 1.948 177.387 175.510 -0.119 0.000 1.021 227 N CA 1.485 54.498 53.050 -0.061 0.000 0.854 227 N CB -0.587 37.962 38.487 0.102 0.000 0.994 227 N HN 0.444 nan 8.380 nan 0.000 0.426 228 A N 1.373 124.200 122.820 0.011 0.000 1.902 228 A HA -0.180 4.140 4.320 0.001 0.000 0.217 228 A C 2.196 179.823 177.584 0.072 0.000 1.181 228 A CA 1.777 53.874 52.037 0.099 0.000 0.623 228 A CB -0.526 18.605 19.000 0.218 0.000 0.818 228 A HN 0.296 nan 8.150 nan 0.000 0.443 229 K N -0.171 120.290 120.400 0.102 0.000 2.152 229 K HA -0.200 4.120 4.320 0.001 0.000 0.206 229 K C 1.998 178.499 176.600 -0.166 0.000 1.048 229 K CA 1.875 58.163 56.287 0.003 0.000 0.933 229 K CB -0.131 32.266 32.500 -0.172 0.000 0.721 229 K HN 0.327 nan 8.250 nan 0.000 0.447 230 K N 0.586 120.825 120.400 -0.269 0.000 2.057 230 K HA -0.061 4.259 4.320 0.001 0.000 0.207 230 K C 1.715 178.100 176.600 -0.358 0.000 1.049 230 K CA 1.592 57.632 56.287 -0.411 0.000 0.931 230 K CB -0.076 31.936 32.500 -0.813 0.000 0.714 230 K HN 0.193 nan 8.250 nan 0.000 0.440 231 I N 0.070 120.427 120.570 -0.354 0.000 2.206 231 I HA -0.236 3.934 4.170 0.001 0.000 0.239 231 I C 1.996 177.997 176.117 -0.192 0.000 1.078 231 I CA 0.886 61.989 61.300 -0.329 0.000 1.367 231 I CB -0.254 37.406 38.000 -0.567 0.000 1.078 231 I HN 0.087 nan 8.210 nan 0.000 0.413 232 L N 0.457 121.637 121.223 -0.073 0.000 2.013 232 L HA -0.257 4.084 4.340 0.001 0.000 0.212 232 L C 2.548 179.352 176.870 -0.109 0.000 1.073 232 L CA 1.478 56.330 54.840 0.020 0.000 0.753 232 L CB -0.727 41.462 42.059 0.217 0.000 0.890 232 L HN 0.284 nan 8.230 nan 0.000 0.432 233 L N -0.795 120.326 121.223 -0.171 0.000 2.131 233 L HA -0.161 4.180 4.340 0.001 0.000 0.210 233 L C 2.720 179.471 176.870 -0.198 0.000 1.092 233 L CA 0.875 55.556 54.840 -0.264 0.000 0.759 233 L CB -0.538 41.297 42.059 -0.375 0.000 0.903 233 L HN 0.300 nan 8.230 nan 0.000 0.435 234 E N -0.034 120.071 120.200 -0.160 0.000 2.150 234 E HA -0.155 4.195 4.350 0.001 0.000 0.193 234 E C 2.258 178.815 176.600 -0.072 0.000 0.985 234 E CA 1.104 57.459 56.400 -0.074 0.000 0.814 234 E CB -0.042 29.611 29.700 -0.079 0.000 0.752 234 E HN 0.508 nan 8.360 nan 0.000 0.466 235 M N -0.534 118.938 119.600 -0.213 0.000 2.099 235 M HA -0.073 4.407 4.480 0.001 0.000 0.262 235 M C 2.353 178.342 176.300 -0.519 0.000 1.067 235 M CA 1.621 56.710 55.300 -0.353 0.000 1.124 235 M CB -0.594 31.637 32.600 -0.616 0.000 1.353 235 M HN 0.098 nan 8.290 nan 0.000 0.410 236 G N 0.167 108.599 108.800 -0.612 0.000 2.440 236 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 236 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 236 G C 1.293 176.188 174.900 -0.008 0.000 1.154 236 G CA 1.325 46.274 45.100 -0.252 0.000 0.767 236 G HN 0.573 nan 8.290 nan 0.000 0.552 237 E N -0.451 119.745 120.200 -0.007 0.000 2.070 237 E HA -0.214 4.137 4.350 0.001 0.000 0.197 237 E C 2.078 178.769 176.600 0.152 0.000 1.004 237 E CA 1.272 57.724 56.400 0.087 0.000 0.805 237 E CB -0.342 29.435 29.700 0.127 0.000 0.744 237 E HN 0.408 nan 8.360 nan 0.000 0.451 238 F N 0.366 120.365 119.950 0.082 0.000 2.134 238 F HA -0.160 4.368 4.527 0.001 0.000 0.299 238 F C 1.889 177.729 175.800 0.066 0.000 1.097 238 F CA 1.559 59.632 58.000 0.123 0.000 1.264 238 F CB -0.653 38.392 39.000 0.074 0.000 1.001 238 F HN 0.126 nan 8.300 nan 0.000 0.479 239 F N 1.183 120.884 119.950 -0.416 0.000 2.095 239 F HA -0.237 4.290 4.527 0.001 0.000 0.298 239 F C 2.566 178.211 175.800 -0.259 0.000 1.104 239 F CA 2.085 59.855 58.000 -0.383 0.000 1.232 239 F CB -0.627 38.391 39.000 0.030 0.000 0.987 239 F HN 0.095 nan 8.300 nan 0.000 0.475 240 Q N 0.773 120.575 119.800 0.003 0.000 2.224 240 Q HA -0.111 4.229 4.340 0.001 0.000 0.203 240 Q C 1.953 177.898 176.000 -0.092 0.000 0.970 240 Q CA 1.621 57.412 55.803 -0.020 0.000 0.865 240 Q CB -0.481 28.301 28.738 0.073 0.000 0.922 240 Q HN 0.635 nan 8.270 nan 0.000 0.445 241 I N -0.306 120.157 120.570 -0.178 0.000 2.202 241 I HA -0.281 3.890 4.170 0.001 0.000 0.242 241 I C 2.458 178.343 176.117 -0.388 0.000 1.091 241 I CA 1.379 62.491 61.300 -0.313 0.000 1.368 241 I CB -0.270 37.364 38.000 -0.611 0.000 1.058 241 I HN 0.367 nan 8.210 nan 0.000 0.410 242 Q N 0.842 120.338 119.800 -0.506 0.000 2.050 242 Q HA -0.306 4.034 4.340 0.001 0.000 0.202 242 Q C 1.790 177.546 176.000 -0.406 0.000 0.980 242 Q CA 2.377 57.915 55.803 -0.442 0.000 0.840 242 Q CB -0.068 28.317 28.738 -0.589 0.000 0.898 242 Q HN 0.440 nan 8.270 nan 0.000 0.424 243 D N -0.038 120.071 120.400 -0.484 0.000 2.123 243 D HA -0.198 4.442 4.640 0.001 0.000 0.196 243 D C 1.255 177.443 176.300 -0.185 0.000 0.992 243 D CA 1.717 55.508 54.000 -0.349 0.000 0.833 243 D CB -0.049 40.562 40.800 -0.315 0.000 0.954 243 D HN 0.297 nan 8.370 nan 0.000 0.455 244 D N -1.041 119.287 120.400 -0.120 0.000 2.117 244 D HA -0.180 4.460 4.640 0.001 0.000 0.197 244 D C 1.688 177.953 176.300 -0.059 0.000 0.987 244 D CA 0.808 54.792 54.000 -0.025 0.000 0.829 244 D CB -0.616 40.246 40.800 0.103 0.000 0.961 244 D HN 0.376 nan 8.370 nan 0.000 0.460 245 Y N 1.386 121.516 120.300 -0.283 0.000 2.145 245 Y HA -0.148 4.403 4.550 0.001 0.000 0.286 245 Y C 2.098 177.871 175.900 -0.213 0.000 1.145 245 Y CA 1.377 59.272 58.100 -0.343 0.000 1.148 245 Y CB -0.475 37.325 38.460 -1.099 0.000 0.981 245 Y HN -0.086 nan 8.280 nan 0.000 0.507 246 L N 0.112 121.136 121.223 -0.332 0.000 2.191 246 L HA -0.192 4.149 4.340 0.001 0.000 0.212 246 L C 2.103 178.819 176.870 -0.256 0.000 1.103 246 L CA 1.586 56.245 54.840 -0.303 0.000 0.769 246 L CB -0.663 41.293 42.059 -0.171 0.000 0.908 246 L HN 0.247 nan 8.230 nan 0.000 0.438 247 D N 0.119 120.393 120.400 -0.210 0.000 2.190 247 D HA -0.243 4.398 4.640 0.001 0.000 0.200 247 D C 1.887 178.057 176.300 -0.217 0.000 0.992 247 D CA 1.300 55.203 54.000 -0.162 0.000 0.854 247 D CB 0.244 40.980 40.800 -0.106 0.000 0.936 247 D HN 0.186 nan 8.370 nan 0.000 0.462 248 L N -1.871 119.148 121.223 -0.340 0.000 2.547 248 L HA 0.296 4.637 4.340 0.001 0.000 0.218 248 L C 0.865 177.345 176.870 -0.649 0.000 1.048 248 L CA 0.640 55.179 54.840 -0.501 0.000 0.859 248 L CB -0.001 41.681 42.059 -0.630 0.000 1.128 248 L HN -0.080 nan 8.230 nan 0.000 0.483 249 F N 0.180 119.870 119.950 -0.433 0.000 2.695 249 F HA 0.474 5.002 4.527 0.001 0.000 0.303 249 F C 1.497 177.059 175.800 -0.397 0.000 1.091 249 F CA -0.260 57.453 58.000 -0.479 0.000 1.300 249 F CB -0.653 37.844 39.000 -0.838 0.000 1.071 249 F HN 0.054 nan 8.300 nan 0.000 0.578 250 G N -0.211 108.454 108.800 -0.224 0.000 2.539 250 G HA2 0.074 4.034 3.960 0.001 0.000 0.258 250 G HA3 0.074 4.034 3.960 0.001 0.000 0.258 250 G C -0.847 174.018 174.900 -0.060 0.000 1.202 250 G CA -0.355 44.673 45.100 -0.120 0.000 0.851 250 G HN -0.004 nan 8.290 nan 0.000 0.556 251 D N 1.540 121.928 120.400 -0.022 0.000 2.336 251 D HA 0.148 4.789 4.640 0.001 0.000 0.249 251 D C -0.750 175.539 176.300 -0.019 0.000 1.213 251 D CA -2.021 51.974 54.000 -0.009 0.000 0.870 251 D CB 1.720 42.527 40.800 0.010 0.000 1.076 251 D HN 0.044 nan 8.370 nan 0.000 0.483 252 P HA -0.202 nan 4.420 nan 0.000 0.217 252 P C 1.031 178.323 177.300 -0.013 0.000 1.148 252 P CA 1.058 64.143 63.100 -0.024 0.000 0.834 252 P CB 0.091 31.776 31.700 -0.025 0.000 0.783 253 S N -1.971 113.725 115.700 -0.007 0.000 2.607 253 S HA 0.061 4.532 4.470 0.001 0.000 0.224 253 S C 1.594 176.194 174.600 -0.000 0.000 0.969 253 S CA 0.296 58.495 58.200 -0.002 0.000 0.927 253 S CB -0.760 62.441 63.200 0.002 0.000 0.772 253 S HN 0.028 nan 8.310 nan 0.000 0.533 254 V N 1.453 121.366 119.914 -0.002 0.000 3.219 254 V HA 0.017 4.137 4.120 0.001 0.000 0.240 254 V C 2.777 178.868 176.094 -0.005 0.000 1.222 254 V CA 1.177 63.478 62.300 0.001 0.000 1.181 254 V CB -0.279 31.549 31.823 0.008 0.000 0.941 254 V HN 0.717 nan 8.190 nan 0.000 0.471 255 T N -1.403 113.143 114.554 -0.013 0.000 2.904 255 T HA 0.083 4.434 4.350 0.001 0.000 0.267 255 T C 1.743 176.437 174.700 -0.010 0.000 1.059 255 T CA 1.480 63.568 62.100 -0.019 0.000 1.137 255 T CB -0.169 68.677 68.868 -0.037 0.000 0.879 255 T HN 1.155 nan 8.240 nan 0.000 0.467 256 G N 2.120 110.915 108.800 -0.008 0.000 2.148 256 G HA2 -0.253 3.707 3.960 0.001 0.000 0.254 256 G HA3 -0.253 3.707 3.960 0.001 0.000 0.254 256 G C -0.070 174.834 174.900 0.006 0.000 0.981 256 G CA 0.469 45.567 45.100 -0.002 0.000 0.670 256 G HN 1.039 nan 8.290 nan 0.000 0.528 257 K N -1.073 119.327 120.400 0.001 0.000 2.542 257 K HA 0.718 5.038 4.320 0.001 0.000 0.259 257 K C -0.990 175.605 176.600 -0.009 0.000 0.932 257 K CA -1.405 54.887 56.287 0.009 0.000 0.820 257 K CB 1.606 34.119 32.500 0.023 0.000 1.345 257 K HN -0.012 nan 8.250 nan 0.000 0.432 258 I N 2.056 122.623 120.570 -0.005 0.000 2.474 258 I HA 0.208 4.378 4.170 0.001 0.000 0.287 258 I C 0.977 177.076 176.117 -0.030 0.000 1.048 258 I CA 0.550 61.837 61.300 -0.023 0.000 1.383 258 I CB 1.221 39.211 38.000 -0.017 0.000 1.412 258 I HN 0.803 nan 8.210 nan 0.000 0.531 259 G N 2.967 111.733 108.800 -0.058 0.000 2.483 259 G HA2 0.439 4.399 3.960 0.001 0.000 0.248 259 G HA3 0.439 4.399 3.960 0.001 0.000 0.248 259 G C 0.415 175.279 174.900 -0.061 0.000 1.248 259 G CA 0.220 45.278 45.100 -0.069 0.000 0.838 259 G HN 0.753 nan 8.290 nan 0.000 0.566 260 T N -2.092 112.431 114.554 -0.053 0.000 3.186 260 T HA 0.121 4.472 4.350 0.001 0.000 0.292 260 T C 0.878 175.536 174.700 -0.070 0.000 0.915 260 T CA 0.161 62.229 62.100 -0.054 0.000 0.902 260 T CB 0.363 69.219 68.868 -0.021 0.000 1.192 260 T HN 0.288 nan 8.240 nan 0.000 0.563 261 D N 2.350 122.713 120.400 -0.062 0.000 2.106 261 D HA -0.047 4.594 4.640 0.001 0.000 0.191 261 D C 1.875 178.088 176.300 -0.144 0.000 0.997 261 D CA 1.231 55.199 54.000 -0.052 0.000 0.834 261 D CB -0.212 40.586 40.800 -0.005 0.000 0.956 261 D HN 0.434 nan 8.370 nan 0.000 0.448 262 I N 0.418 120.862 120.570 -0.211 0.000 2.179 262 I HA -0.312 3.859 4.170 0.001 0.000 0.242 262 I C 2.393 178.183 176.117 -0.545 0.000 1.088 262 I CA 1.205 62.190 61.300 -0.526 0.000 1.357 262 I CB -0.207 37.596 38.000 -0.329 0.000 1.051 262 I HN -0.049 nan 8.210 nan 0.000 0.409 263 Q N 0.524 120.154 119.800 -0.283 0.000 2.084 263 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 263 Q C 1.501 177.408 176.000 -0.155 0.000 0.978 263 Q CA 1.501 57.185 55.803 -0.197 0.000 0.844 263 Q CB -0.181 28.486 28.738 -0.118 0.000 0.898 263 Q HN 0.400 nan 8.270 nan 0.000 0.426 264 D N -0.341 119.986 120.400 -0.122 0.000 2.363 264 D HA -0.043 4.598 4.640 0.001 0.000 0.226 264 D C -0.144 176.144 176.300 -0.020 0.000 1.020 264 D CA 0.299 54.268 54.000 -0.053 0.000 0.892 264 D CB -0.246 40.540 40.800 -0.022 0.000 0.900 264 D HN 0.212 nan 8.370 nan 0.000 0.531 265 N N 0.512 119.151 118.700 -0.102 0.000 2.754 265 N HA -0.181 4.559 4.740 0.001 0.000 0.248 265 N C -0.853 174.859 175.510 0.338 0.000 1.093 265 N CA 0.422 53.527 53.050 0.093 0.000 0.699 265 N CB -0.526 38.069 38.487 0.179 0.000 1.016 265 N HN -0.034 nan 8.380 nan 0.000 0.552 266 K N 0.103 120.597 120.400 0.156 0.000 2.295 266 K HA 0.158 4.479 4.320 0.001 0.000 0.270 266 K C 0.423 176.941 176.600 -0.136 0.000 1.011 266 K CA -0.317 56.030 56.287 0.100 0.000 0.953 266 K CB 0.810 33.337 32.500 0.046 0.000 0.956 266 K HN 0.339 nan 8.250 nan 0.000 0.477 267 C N 3.594 122.722 119.300 -0.287 0.000 3.025 267 C HA 0.108 4.568 4.460 0.001 0.000 0.547 267 C C 1.074 175.942 174.990 -0.203 0.000 1.058 267 C CA -0.215 58.346 59.018 -0.760 0.000 1.164 267 C CB -2.038 25.571 27.740 -0.219 0.000 1.405 267 C HN 0.659 nan 8.230 nan 0.000 0.610 268 S N 1.929 117.515 115.700 -0.190 0.000 2.600 268 S HA 0.110 4.581 4.470 0.001 0.000 0.265 268 S C 0.677 175.190 174.600 -0.144 0.000 1.325 268 S CA -0.320 57.888 58.200 0.014 0.000 1.002 268 S CB 0.367 63.596 63.200 0.050 0.000 0.921 268 S HN 0.891 nan 8.310 nan 0.000 0.554 269 W N 3.369 124.445 121.300 -0.374 0.000 2.388 269 W HA -0.018 4.642 4.660 0.001 0.000 0.294 269 W C 1.609 177.870 176.519 -0.429 0.000 1.212 269 W CA 1.114 58.033 57.345 -0.710 0.000 1.271 269 W CB -0.388 28.741 29.460 -0.551 0.000 1.126 269 W HN 0.713 nan 8.180 nan 0.000 0.535 270 L N -0.517 120.628 121.223 -0.131 0.000 2.083 270 L HA -0.230 4.110 4.340 0.001 0.000 0.209 270 L C 2.390 178.900 176.870 -0.601 0.000 1.083 270 L CA 1.249 55.844 54.840 -0.409 0.000 0.752 270 L CB -1.314 40.520 42.059 -0.374 0.000 0.899 270 L HN -0.076 nan 8.230 nan 0.000 0.433 271 V N -0.811 118.910 119.914 -0.321 0.000 2.379 271 V HA -0.180 3.940 4.120 0.001 0.000 0.245 271 V C 2.338 178.284 176.094 -0.247 0.000 1.044 271 V CA 1.264 63.447 62.300 -0.195 0.000 1.036 271 V CB 0.448 32.115 31.823 -0.260 0.000 0.664 271 V HN 0.168 nan 8.190 nan 0.000 0.453 272 V N -0.105 119.596 119.914 -0.355 0.000 2.407 272 V HA -0.235 3.885 4.120 0.001 0.000 0.248 272 V C 2.597 178.455 176.094 -0.394 0.000 1.055 272 V CA 1.971 64.082 62.300 -0.316 0.000 1.049 272 V CB -0.623 30.957 31.823 -0.404 0.000 0.662 272 V HN 0.532 nan 8.190 nan 0.000 0.455 273 Q N -1.154 118.266 119.800 -0.634 0.000 2.123 273 Q HA -0.178 4.163 4.340 0.001 0.000 0.199 273 Q C 2.441 178.234 176.000 -0.344 0.000 0.966 273 Q CA 1.838 57.263 55.803 -0.631 0.000 0.845 273 Q CB -1.047 27.068 28.738 -1.038 0.000 0.907 273 Q HN 0.747 nan 8.270 nan 0.000 0.439 274 C N 0.488 119.621 119.300 -0.279 0.000 2.432 274 C HA -0.093 4.368 4.460 0.001 0.000 0.277 274 C C 2.737 177.713 174.990 -0.024 0.000 1.249 274 C CA 0.481 59.452 59.018 -0.078 0.000 1.725 274 C CB -1.112 26.690 27.740 0.103 0.000 2.028 274 C HN 0.477 nan 8.230 nan 0.000 0.477 275 L N 0.581 121.788 121.223 -0.026 0.000 2.079 275 L HA -0.227 4.113 4.340 0.001 0.000 0.210 275 L C 2.939 179.816 176.870 0.012 0.000 1.081 275 L CA 1.994 56.859 54.840 0.042 0.000 0.752 275 L CB -0.778 41.320 42.059 0.065 0.000 0.896 275 L HN 0.513 nan 8.230 nan 0.000 0.433 276 Q N -0.009 119.759 119.800 -0.053 0.000 2.172 276 Q HA -0.116 4.225 4.340 0.001 0.000 0.200 276 Q C 0.971 176.946 176.000 -0.042 0.000 0.964 276 Q CA 0.988 56.757 55.803 -0.057 0.000 0.855 276 Q CB 0.074 28.753 28.738 -0.098 0.000 0.918 276 Q HN 0.468 nan 8.270 nan 0.000 0.444 277 R N 0.174 120.647 120.500 -0.045 0.000 3.311 277 R HA 0.435 4.776 4.340 0.001 0.000 0.332 277 R C -0.862 175.443 176.300 0.009 0.000 1.317 277 R CA -0.232 55.854 56.100 -0.023 0.000 1.192 277 R CB 1.067 31.345 30.300 -0.037 0.000 1.454 277 R HN -0.014 nan 8.270 nan 0.000 0.605 278 A N 0.381 123.218 122.820 0.027 0.000 2.414 278 A HA 0.524 4.845 4.320 0.001 0.000 0.306 278 A C 0.054 177.672 177.584 0.056 0.000 1.054 278 A CA -0.759 51.313 52.037 0.058 0.000 0.724 278 A CB 1.128 20.188 19.000 0.099 0.000 1.267 278 A HN 0.269 nan 8.150 nan 0.000 0.418 279 T N 0.110 114.698 114.554 0.055 0.000 2.904 279 T HA 0.439 4.789 4.350 0.001 0.000 0.290 279 T C -1.908 172.833 174.700 0.070 0.000 1.018 279 T CA -1.342 60.784 62.100 0.042 0.000 1.075 279 T CB 0.806 69.695 68.868 0.034 0.000 0.986 279 T HN 0.251 nan 8.240 nan 0.000 0.523 280 P HA -0.154 nan 4.420 nan 0.000 0.218 280 P C 1.380 178.748 177.300 0.113 0.000 1.146 280 P CA 1.129 64.257 63.100 0.048 0.000 0.820 280 P CB 0.139 31.837 31.700 -0.003 0.000 0.778 281 E N -0.402 119.845 120.200 0.078 0.000 2.028 281 E HA -0.211 4.139 4.350 0.001 0.000 0.190 281 E C 1.972 178.618 176.600 0.077 0.000 0.984 281 E CA 1.007 57.447 56.400 0.068 0.000 0.800 281 E CB -0.213 29.512 29.700 0.043 0.000 0.758 281 E HN 0.272 nan 8.360 nan 0.000 0.448 282 Q N -0.390 119.457 119.800 0.078 0.000 2.020 282 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 282 Q C 2.103 178.146 176.000 0.071 0.000 0.982 282 Q CA 1.851 57.693 55.803 0.065 0.000 0.838 282 Q CB -0.489 28.290 28.738 0.069 0.000 0.899 282 Q HN 0.410 nan 8.270 nan 0.000 0.423 283 Y N 1.713 122.013 120.300 0.001 0.000 2.132 283 Y HA -0.384 4.166 4.550 0.001 0.000 0.280 283 Y C 2.435 178.331 175.900 -0.007 0.000 1.193 283 Y CA 2.198 60.295 58.100 -0.006 0.000 1.157 283 Y CB -0.103 38.349 38.460 -0.012 0.000 0.966 283 Y HN 0.092 nan 8.280 nan 0.000 0.511 284 Q N 0.519 120.364 119.800 0.074 0.000 2.119 284 Q HA -0.114 4.227 4.340 0.001 0.000 0.201 284 Q C 2.127 178.083 176.000 -0.073 0.000 0.972 284 Q CA 2.043 57.844 55.803 -0.003 0.000 0.847 284 Q CB -0.430 28.361 28.738 0.088 0.000 0.903 284 Q HN 0.720 nan 8.270 nan 0.000 0.433 285 I N -0.331 120.212 120.570 -0.044 0.000 2.179 285 I HA -0.256 3.915 4.170 0.001 0.000 0.242 285 I C 2.023 178.094 176.117 -0.076 0.000 1.088 285 I CA 0.777 62.050 61.300 -0.044 0.000 1.357 285 I CB -0.313 37.674 38.000 -0.021 0.000 1.051 285 I HN 0.275 nan 8.210 nan 0.000 0.409 286 L N 1.320 122.474 121.223 -0.114 0.000 2.083 286 L HA -0.235 4.106 4.340 0.001 0.000 0.209 286 L C 2.470 179.260 176.870 -0.132 0.000 1.083 286 L CA 1.911 56.676 54.840 -0.126 0.000 0.752 286 L CB -0.663 41.296 42.059 -0.167 0.000 0.899 286 L HN 0.104 nan 8.230 nan 0.000 0.433 287 K N -0.357 119.891 120.400 -0.253 0.000 2.147 287 K HA -0.190 4.130 4.320 0.001 0.000 0.205 287 K C 1.576 178.128 176.600 -0.080 0.000 1.049 287 K CA 1.846 57.998 56.287 -0.225 0.000 0.936 287 K CB -0.074 32.215 32.500 -0.351 0.000 0.722 287 K HN 0.519 nan 8.250 nan 0.000 0.446 288 E N -0.402 119.761 120.200 -0.062 0.000 2.479 288 E HA 0.039 4.390 4.350 0.001 0.000 0.193 288 E C 0.578 177.171 176.600 -0.013 0.000 1.049 288 E CA -0.022 56.361 56.400 -0.028 0.000 0.870 288 E CB 0.412 30.096 29.700 -0.027 0.000 0.944 288 E HN 0.311 nan 8.360 nan 0.000 0.492 289 N N -0.685 118.016 118.700 0.001 0.000 2.168 289 N HA -0.007 4.733 4.740 0.001 0.000 0.216 289 N C -0.545 174.985 175.510 0.034 0.000 1.259 289 N CA -0.048 53.002 53.050 0.000 0.000 0.902 289 N CB 0.723 39.195 38.487 -0.025 0.000 1.079 289 N HN 0.057 nan 8.380 nan 0.000 0.507 290 Y N 1.514 121.777 120.300 -0.063 0.000 2.314 290 Y HA 0.367 4.917 4.550 0.001 0.000 0.334 290 Y C 1.491 177.389 175.900 -0.003 0.000 1.266 290 Y CA 0.868 58.952 58.100 -0.028 0.000 1.391 290 Y CB 0.765 39.232 38.460 0.011 0.000 1.306 290 Y HN 0.300 nan 8.280 nan 0.000 0.558 291 G N 3.422 111.998 108.800 -0.375 0.000 2.305 291 G HA2 -0.260 3.700 3.960 0.001 0.000 0.287 291 G HA3 -0.260 3.700 3.960 0.001 0.000 0.287 291 G C -0.462 174.378 174.900 -0.100 0.000 1.036 291 G CA 0.401 45.389 45.100 -0.186 0.000 0.887 291 G HN 0.603 nan 8.290 nan 0.000 0.505 292 Q N -1.528 118.199 119.800 -0.122 0.000 2.389 292 Q HA 0.418 4.758 4.340 0.001 0.000 0.277 292 Q C 1.146 177.096 176.000 -0.083 0.000 1.082 292 Q CA -0.506 55.252 55.803 -0.075 0.000 0.810 292 Q CB 1.446 30.153 28.738 -0.051 0.000 1.374 292 Q HN 0.374 nan 8.270 nan 0.000 0.422 293 K N -0.085 120.280 120.400 -0.059 0.000 2.288 293 K HA 0.008 4.329 4.320 0.001 0.000 0.201 293 K C -0.338 176.231 176.600 -0.052 0.000 1.048 293 K CA 0.759 57.013 56.287 -0.054 0.000 0.956 293 K CB 0.187 32.665 32.500 -0.037 0.000 0.746 293 K HN 0.383 nan 8.250 nan 0.000 0.461 294 E N 1.491 121.662 120.200 -0.048 0.000 2.606 294 E HA -0.026 4.324 4.350 0.001 0.000 0.248 294 E C 0.836 177.405 176.600 -0.052 0.000 1.005 294 E CA 0.337 56.711 56.400 -0.043 0.000 0.946 294 E CB 0.931 30.608 29.700 -0.037 0.000 0.928 294 E HN 0.367 nan 8.360 nan 0.000 0.494 295 A N 4.779 127.570 122.820 -0.047 0.000 1.917 295 A HA -0.346 3.975 4.320 0.001 0.000 0.219 295 A C 1.889 179.442 177.584 -0.053 0.000 1.182 295 A CA 2.129 54.135 52.037 -0.052 0.000 0.633 295 A CB -0.546 18.429 19.000 -0.042 0.000 0.819 295 A HN 0.805 nan 8.150 nan 0.000 0.448 296 E N 0.196 120.370 120.200 -0.043 0.000 2.077 296 E HA -0.245 4.105 4.350 0.001 0.000 0.193 296 E C 1.873 178.444 176.600 -0.048 0.000 0.989 296 E CA 1.464 57.840 56.400 -0.040 0.000 0.800 296 E CB -0.366 29.315 29.700 -0.031 0.000 0.746 296 E HN 0.629 nan 8.360 nan 0.000 0.452 297 K N 0.802 121.171 120.400 -0.051 0.000 2.057 297 K HA -0.077 4.243 4.320 0.001 0.000 0.207 297 K C 2.289 178.842 176.600 -0.079 0.000 1.049 297 K CA 1.443 57.697 56.287 -0.056 0.000 0.931 297 K CB -0.118 32.352 32.500 -0.051 0.000 0.714 297 K HN 0.015 nan 8.250 nan 0.000 0.440 298 V N 1.472 121.331 119.914 -0.093 0.000 2.407 298 V HA -0.236 3.885 4.120 0.001 0.000 0.248 298 V C 2.318 178.337 176.094 -0.125 0.000 1.055 298 V CA 2.003 64.229 62.300 -0.123 0.000 1.049 298 V CB -0.685 31.064 31.823 -0.123 0.000 0.662 298 V HN 0.354 nan 8.190 nan 0.000 0.455 299 A N 0.159 122.922 122.820 -0.094 0.000 2.015 299 A HA -0.191 4.130 4.320 0.001 0.000 0.219 299 A C 2.285 179.822 177.584 -0.080 0.000 1.163 299 A CA 1.770 53.759 52.037 -0.081 0.000 0.646 299 A CB -0.430 18.538 19.000 -0.054 0.000 0.806 299 A HN 0.455 nan 8.150 nan 0.000 0.448 300 R N 0.021 120.473 120.500 -0.080 0.000 2.062 300 R HA -0.059 4.281 4.340 0.001 0.000 0.231 300 R C 1.835 178.063 176.300 -0.120 0.000 1.136 300 R CA 2.113 58.168 56.100 -0.075 0.000 0.948 300 R CB -1.176 29.088 30.300 -0.060 0.000 0.845 300 R HN 0.212 nan 8.270 nan 0.000 0.430 301 V N 1.537 121.347 119.914 -0.174 0.000 2.332 301 V HA -0.275 3.846 4.120 0.001 0.000 0.248 301 V C 2.448 178.220 176.094 -0.537 0.000 1.055 301 V CA 2.279 64.379 62.300 -0.335 0.000 1.038 301 V CB -0.583 31.065 31.823 -0.292 0.000 0.651 301 V HN 0.425 nan 8.190 nan 0.000 0.450 302 K N 0.141 120.338 120.400 -0.338 0.000 2.026 302 K HA -0.188 4.133 4.320 0.001 0.000 0.208 302 K C 2.243 178.848 176.600 0.008 0.000 1.048 302 K CA 1.571 57.744 56.287 -0.191 0.000 0.929 302 K CB -0.370 32.046 32.500 -0.140 0.000 0.713 302 K HN 0.424 nan 8.250 nan 0.000 0.439 303 A N 1.380 124.191 122.820 -0.015 0.000 1.908 303 A HA -0.183 4.137 4.320 0.001 0.000 0.218 303 A C 2.046 179.668 177.584 0.064 0.000 1.181 303 A CA 1.554 53.617 52.037 0.042 0.000 0.627 303 A CB -0.667 18.340 19.000 0.011 0.000 0.818 303 A HN 0.422 nan 8.150 nan 0.000 0.445 304 L N -1.503 119.723 121.223 0.004 0.000 2.046 304 L HA -0.139 4.202 4.340 0.001 0.000 0.208 304 L C 2.255 179.244 176.870 0.198 0.000 1.077 304 L CA 1.873 56.742 54.840 0.048 0.000 0.747 304 L CB -0.904 41.142 42.059 -0.023 0.000 0.896 304 L HN 0.444 nan 8.230 nan 0.000 0.432 305 Y N 0.791 121.167 120.300 0.126 0.000 2.145 305 Y HA -0.197 4.353 4.550 0.001 0.000 0.286 305 Y C 2.632 178.642 175.900 0.184 0.000 1.145 305 Y CA 1.542 59.755 58.100 0.188 0.000 1.148 305 Y CB -0.929 37.730 38.460 0.332 0.000 0.981 305 Y HN 0.416 nan 8.280 nan 0.000 0.507 306 E N -0.277 120.148 120.200 0.375 0.000 2.204 306 E HA -0.191 4.159 4.350 0.001 0.000 0.194 306 E C 2.059 178.738 176.600 0.132 0.000 0.989 306 E CA 0.831 57.358 56.400 0.212 0.000 0.824 306 E CB -0.095 29.732 29.700 0.212 0.000 0.756 306 E HN 0.538 nan 8.360 nan 0.000 0.477 307 E N 0.882 121.161 120.200 0.133 0.000 2.152 307 E HA -0.129 4.221 4.350 0.001 0.000 0.192 307 E C 1.574 178.223 176.600 0.081 0.000 0.983 307 E CA 0.552 57.006 56.400 0.090 0.000 0.818 307 E CB 0.153 29.899 29.700 0.078 0.000 0.758 307 E HN 0.245 nan 8.360 nan 0.000 0.467 308 L N 1.053 122.338 121.223 0.104 0.000 2.627 308 L HA 0.029 4.369 4.340 0.001 0.000 0.232 308 L C -0.193 176.711 176.870 0.056 0.000 1.150 308 L CA 0.016 54.901 54.840 0.075 0.000 0.917 308 L CB 0.020 42.129 42.059 0.084 0.000 1.104 308 L HN 0.066 nan 8.230 nan 0.000 0.445 309 D N -0.267 120.169 120.400 0.060 0.000 2.837 309 D HA -0.235 4.405 4.640 0.001 0.000 0.230 309 D C 1.323 177.646 176.300 0.038 0.000 1.152 309 D CA 0.566 54.589 54.000 0.038 0.000 0.736 309 D CB -1.129 39.689 40.800 0.030 0.000 1.084 309 D HN 0.372 nan 8.370 nan 0.000 0.429 310 L N -0.699 120.553 121.223 0.049 0.000 2.042 310 L HA -0.145 4.196 4.340 0.001 0.000 0.210 310 L C -0.428 176.507 176.870 0.108 0.000 1.076 310 L CA 1.575 56.456 54.840 0.069 0.000 0.749 310 L CB -1.244 40.844 42.059 0.049 0.000 0.893 310 L HN 0.112 nan 8.230 nan 0.000 0.432 311 P HA -0.148 nan 4.420 nan 0.000 0.219 311 P C 1.239 178.564 177.300 0.042 0.000 1.146 311 P CA 1.543 64.616 63.100 -0.045 0.000 0.808 311 P CB 0.077 31.584 31.700 -0.321 0.000 0.779 312 A N -0.971 121.871 122.820 0.037 0.000 1.903 312 A HA -0.052 4.269 4.320 0.001 0.000 0.213 312 A C 2.185 179.808 177.584 0.065 0.000 1.185 312 A CA 1.010 53.069 52.037 0.038 0.000 0.628 312 A CB -1.381 17.634 19.000 0.025 0.000 0.830 312 A HN -0.023 nan 8.150 nan 0.000 0.446 313 V N -0.672 119.308 119.914 0.110 0.000 2.392 313 V HA -0.258 3.862 4.120 0.001 0.000 0.249 313 V C 2.276 178.529 176.094 0.264 0.000 1.059 313 V CA 2.168 64.567 62.300 0.165 0.000 1.051 313 V CB -1.039 30.881 31.823 0.162 0.000 0.658 313 V HN 0.632 nan 8.190 nan 0.000 0.455 314 F N 0.458 120.485 119.950 0.128 0.000 2.113 314 F HA -0.116 4.411 4.527 0.001 0.000 0.297 314 F C 2.040 177.780 175.800 -0.101 0.000 1.103 314 F CA 1.568 59.528 58.000 -0.067 0.000 1.248 314 F CB -0.291 38.406 39.000 -0.506 0.000 0.999 314 F HN 0.015 nan 8.300 nan 0.000 0.475 315 L N 0.084 121.173 121.223 -0.224 0.000 2.191 315 L HA -0.210 4.131 4.340 0.001 0.000 0.212 315 L C 2.430 179.181 176.870 -0.198 0.000 1.103 315 L CA 1.434 56.124 54.840 -0.250 0.000 0.769 315 L CB -0.666 41.347 42.059 -0.076 0.000 0.908 315 L HN 0.278 nan 8.230 nan 0.000 0.438 316 Q N -0.460 119.283 119.800 -0.095 0.000 2.137 316 Q HA -0.231 4.110 4.340 0.001 0.000 0.198 316 Q C 2.012 177.978 176.000 -0.057 0.000 0.960 316 Q CA 1.588 57.360 55.803 -0.052 0.000 0.847 316 Q CB -0.421 28.325 28.738 0.012 0.000 0.915 316 Q HN 0.530 nan 8.270 nan 0.000 0.448 317 Y N 0.789 120.995 120.300 -0.157 0.000 2.263 317 Y HA -0.091 4.459 4.550 0.001 0.000 0.292 317 Y C 2.077 177.859 175.900 -0.197 0.000 1.130 317 Y CA 1.996 60.021 58.100 -0.126 0.000 1.179 317 Y CB -0.075 38.350 38.460 -0.059 0.000 0.998 317 Y HN 0.346 nan 8.280 nan 0.000 0.532 318 E N 0.251 120.262 120.200 -0.316 0.000 2.085 318 E HA -0.273 4.078 4.350 0.001 0.000 0.194 318 E C 1.915 178.322 176.600 -0.322 0.000 0.994 318 E CA 1.908 58.128 56.400 -0.300 0.000 0.801 318 E CB -0.148 29.350 29.700 -0.337 0.000 0.743 318 E HN 0.686 nan 8.360 nan 0.000 0.453 319 E N 0.068 120.106 120.200 -0.269 0.000 2.028 319 E HA -0.171 4.179 4.350 0.001 0.000 0.191 319 E C 1.913 178.382 176.600 -0.218 0.000 0.988 319 E CA 1.278 57.547 56.400 -0.218 0.000 0.799 319 E CB 0.018 29.620 29.700 -0.162 0.000 0.755 319 E HN 0.337 nan 8.360 nan 0.000 0.447 320 D N 0.129 120.381 120.400 -0.247 0.000 2.117 320 D HA -0.152 4.489 4.640 0.001 0.000 0.197 320 D C 2.004 178.120 176.300 -0.306 0.000 0.987 320 D CA 0.965 54.824 54.000 -0.235 0.000 0.829 320 D CB -0.462 40.217 40.800 -0.202 0.000 0.961 320 D HN -0.002 nan 8.370 nan 0.000 0.460 321 S N -0.449 114.939 115.700 -0.520 0.000 2.359 321 S HA -0.245 4.225 4.470 0.001 0.000 0.224 321 S C 2.059 176.428 174.600 -0.385 0.000 1.035 321 S CA 0.953 58.860 58.200 -0.488 0.000 1.018 321 S CB -0.518 62.264 63.200 -0.696 0.000 0.876 321 S HN 0.301 nan 8.310 nan 0.000 0.448 322 Y N 2.175 122.055 120.300 -0.701 0.000 2.128 322 Y HA -0.134 4.416 4.550 0.001 0.000 0.284 322 Y C 2.634 178.200 175.900 -0.557 0.000 1.154 322 Y CA 2.061 59.559 58.100 -1.003 0.000 1.149 322 Y CB -0.860 36.997 38.460 -1.004 0.000 0.976 322 Y HN 0.317 nan 8.280 nan 0.000 0.505 323 S N -0.981 114.507 115.700 -0.353 0.000 2.368 323 S HA -0.252 4.218 4.470 0.001 0.000 0.225 323 S C 1.793 176.233 174.600 -0.266 0.000 1.030 323 S CA 1.455 59.477 58.200 -0.297 0.000 0.999 323 S CB -0.713 62.401 63.200 -0.143 0.000 0.844 323 S HN 0.714 nan 8.310 nan 0.000 0.459 324 H N 2.004 120.898 119.070 -0.292 0.000 2.290 324 H HA -0.017 4.539 4.556 0.001 0.000 0.298 324 H C 1.863 177.049 175.328 -0.237 0.000 1.087 324 H CA 1.666 57.581 56.048 -0.222 0.000 1.291 324 H CB -0.451 29.200 29.762 -0.184 0.000 1.369 324 H HN 0.205 nan 8.280 nan 0.000 0.492 325 I N 0.113 120.418 120.570 -0.442 0.000 2.208 325 I HA -0.257 3.914 4.170 0.001 0.000 0.245 325 I C 2.157 178.011 176.117 -0.439 0.000 1.097 325 I CA 1.116 62.145 61.300 -0.452 0.000 1.363 325 I CB -0.962 36.840 38.000 -0.330 0.000 1.051 325 I HN 0.381 nan 8.210 nan 0.000 0.413 326 M N 0.474 119.766 119.600 -0.514 0.000 2.159 326 M HA -0.097 4.383 4.480 0.001 0.000 0.263 326 M C 2.495 178.613 176.300 -0.304 0.000 1.063 326 M CA 1.667 56.705 55.300 -0.436 0.000 1.110 326 M CB -1.475 30.796 32.600 -0.548 0.000 1.374 326 M HN 0.253 nan 8.290 nan 0.000 0.411 327 A N 0.203 122.849 122.820 -0.289 0.000 1.933 327 A HA -0.102 4.219 4.320 0.001 0.000 0.218 327 A C 2.316 179.777 177.584 -0.206 0.000 1.175 327 A CA 1.192 53.104 52.037 -0.208 0.000 0.628 327 A CB -0.841 18.068 19.000 -0.152 0.000 0.814 327 A HN 0.472 nan 8.150 nan 0.000 0.444 328 L N -0.687 120.372 121.223 -0.273 0.000 2.141 328 L HA -0.113 4.227 4.340 0.001 0.000 0.209 328 L C 2.367 179.155 176.870 -0.136 0.000 1.094 328 L CA 0.897 55.634 54.840 -0.172 0.000 0.763 328 L CB -0.410 41.473 42.059 -0.293 0.000 0.908 328 L HN 0.375 nan 8.230 nan 0.000 0.437 329 I N -0.351 120.086 120.570 -0.222 0.000 2.252 329 I HA -0.240 3.931 4.170 0.001 0.000 0.245 329 I C 2.284 178.310 176.117 -0.153 0.000 1.102 329 I CA 1.187 62.355 61.300 -0.219 0.000 1.385 329 I CB -0.277 37.620 38.000 -0.172 0.000 1.064 329 I HN 0.277 nan 8.210 nan 0.000 0.414 330 E N 0.302 120.412 120.200 -0.151 0.000 2.265 330 E HA -0.286 4.064 4.350 0.001 0.000 0.196 330 E C 2.017 178.519 176.600 -0.163 0.000 0.996 330 E CA 0.983 57.303 56.400 -0.133 0.000 0.832 330 E CB -0.044 29.578 29.700 -0.130 0.000 0.756 330 E HN 0.586 nan 8.360 nan 0.000 0.491 331 Q N -0.598 119.071 119.800 -0.218 0.000 2.324 331 Q HA -0.044 4.296 4.340 0.001 0.000 0.207 331 Q C 0.864 176.562 176.000 -0.504 0.000 0.928 331 Q CA 0.568 56.135 55.803 -0.393 0.000 0.890 331 Q CB 0.348 28.756 28.738 -0.549 0.000 1.001 331 Q HN 0.302 nan 8.270 nan 0.000 0.517 332 Y N -1.030 119.164 120.300 -0.177 0.000 2.481 332 Y HA 0.434 4.985 4.550 0.001 0.000 0.247 332 Y C 1.851 177.629 175.900 -0.203 0.000 1.151 332 Y CA 0.083 58.073 58.100 -0.183 0.000 1.238 332 Y CB 0.434 38.762 38.460 -0.220 0.000 1.179 332 Y HN 0.226 nan 8.280 nan 0.000 0.524 333 A N 1.449 124.218 122.820 -0.086 0.000 1.865 333 A HA -0.017 4.303 4.320 0.001 0.000 0.217 333 A C 1.734 179.392 177.584 0.123 0.000 1.191 333 A CA 1.091 53.131 52.037 0.005 0.000 0.623 333 A CB -1.168 17.875 19.000 0.073 0.000 0.826 333 A HN 0.295 nan 8.150 nan 0.000 0.444 334 A N 0.159 123.007 122.820 0.047 0.000 2.520 334 A HA 0.371 4.692 4.320 0.001 0.000 0.235 334 A C -0.671 176.941 177.584 0.046 0.000 1.065 334 A CA -0.097 51.962 52.037 0.037 0.000 0.764 334 A CB -0.161 18.838 19.000 -0.003 0.000 1.002 334 A HN 0.407 nan 8.150 nan 0.000 0.502 335 P HA 0.097 nan 4.420 nan 0.000 0.249 335 P C -0.130 177.186 177.300 0.028 0.000 1.229 335 P CA 0.275 63.390 63.100 0.024 0.000 0.788 335 P CB -0.087 31.621 31.700 0.014 0.000 1.072 336 L N 1.147 122.407 121.223 0.063 0.000 2.417 336 L HA 0.259 4.599 4.340 0.001 0.000 0.268 336 L C -2.008 174.894 176.870 0.053 0.000 1.158 336 L CA -2.260 52.608 54.840 0.047 0.000 0.819 336 L CB -0.483 41.629 42.059 0.088 0.000 1.112 336 L HN -0.241 nan 8.230 nan 0.000 0.458 337 P HA 0.066 nan 4.420 nan 0.000 0.266 337 P C -2.051 175.258 177.300 0.015 0.000 1.215 337 P CA -0.906 62.182 63.100 -0.020 0.000 0.763 337 P CB 0.309 31.968 31.700 -0.067 0.000 0.806 338 P HA -0.269 nan 4.420 nan 0.000 0.217 338 P C 1.265 178.621 177.300 0.095 0.000 1.148 338 P CA 1.726 64.911 63.100 0.142 0.000 0.834 338 P CB -0.204 31.540 31.700 0.073 0.000 0.783 339 A N -0.715 122.114 122.820 0.015 0.000 1.978 339 A HA -0.193 4.128 4.320 0.001 0.000 0.220 339 A C 2.334 179.889 177.584 -0.048 0.000 1.170 339 A CA 1.722 53.758 52.037 -0.003 0.000 0.636 339 A CB -1.721 17.268 19.000 -0.019 0.000 0.810 339 A HN 0.060 nan 8.150 nan 0.000 0.448 340 V N -1.274 118.535 119.914 -0.175 0.000 2.324 340 V HA -0.287 3.833 4.120 0.001 0.000 0.250 340 V C 2.274 178.143 176.094 -0.375 0.000 1.060 340 V CA 2.388 64.472 62.300 -0.361 0.000 1.042 340 V CB -0.854 30.576 31.823 -0.654 0.000 0.650 340 V HN 0.629 nan 8.190 nan 0.000 0.450 341 F N -1.097 118.859 119.950 0.010 0.000 2.387 341 F HA 0.125 4.653 4.527 0.001 0.000 0.294 341 F C 1.995 177.812 175.800 0.029 0.000 1.093 341 F CA 0.639 58.649 58.000 0.017 0.000 1.420 341 F CB -0.582 38.408 39.000 -0.016 0.000 1.086 341 F HN 0.021 nan 8.300 nan 0.000 0.531 342 L N -0.212 121.112 121.223 0.167 0.000 2.093 342 L HA -0.081 4.260 4.340 0.001 0.000 0.208 342 L C 2.719 179.658 176.870 0.114 0.000 1.085 342 L CA 1.308 56.215 54.840 0.112 0.000 0.755 342 L CB -1.270 40.832 42.059 0.072 0.000 0.904 342 L HN 0.268 nan 8.230 nan 0.000 0.435 343 G N 0.173 109.040 108.800 0.111 0.000 2.418 343 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 343 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 343 G C 1.624 176.597 174.900 0.123 0.000 1.158 343 G CA 0.535 45.723 45.100 0.147 0.000 0.771 343 G HN 0.223 nan 8.290 nan 0.000 0.545 344 L N 0.611 121.928 121.223 0.156 0.000 2.056 344 L HA 0.009 4.349 4.340 0.001 0.000 0.207 344 L C 3.397 180.377 176.870 0.183 0.000 1.078 344 L CA 0.994 55.932 54.840 0.163 0.000 0.749 344 L CB -0.416 41.791 42.059 0.245 0.000 0.901 344 L HN 0.281 nan 8.230 nan 0.000 0.433 345 A N 0.088 123.041 122.820 0.222 0.000 1.933 345 A HA -0.245 4.076 4.320 0.001 0.000 0.218 345 A C 2.451 180.265 177.584 0.384 0.000 1.175 345 A CA 1.755 54.004 52.037 0.353 0.000 0.628 345 A CB -0.610 18.529 19.000 0.232 0.000 0.814 345 A HN 0.365 nan 8.150 nan 0.000 0.444 346 R N 0.018 120.648 120.500 0.218 0.000 2.096 346 R HA -0.134 4.207 4.340 0.001 0.000 0.235 346 R C 1.897 178.256 176.300 0.099 0.000 1.127 346 R CA 1.799 57.991 56.100 0.153 0.000 0.968 346 R CB -0.214 30.137 30.300 0.085 0.000 0.861 346 R HN 0.517 nan 8.270 nan 0.000 0.440 347 K N 0.461 120.881 120.400 0.032 0.000 2.155 347 K HA -0.056 4.264 4.320 0.001 0.000 0.203 347 K C 2.055 178.692 176.600 0.061 0.000 1.052 347 K CA 1.468 57.736 56.287 -0.033 0.000 0.948 347 K CB -0.028 32.336 32.500 -0.227 0.000 0.728 347 K HN 0.428 nan 8.250 nan 0.000 0.448 348 I N -2.987 117.657 120.570 0.123 0.000 3.603 348 I HA 0.042 4.213 4.170 0.001 0.000 0.297 348 I C -0.166 175.975 176.117 0.041 0.000 1.269 348 I CA 0.038 61.426 61.300 0.147 0.000 1.361 348 I CB 0.096 38.227 38.000 0.219 0.000 1.063 348 I HN -0.139 nan 8.210 nan 0.000 0.448 349 Y N 3.197 123.589 120.300 0.154 0.000 2.417 349 Y HA 0.453 5.003 4.550 0.001 0.000 0.336 349 Y C 0.577 176.451 175.900 -0.042 0.000 0.961 349 Y CA -0.553 57.560 58.100 0.022 0.000 1.215 349 Y CB 0.459 38.864 38.460 -0.092 0.000 1.120 349 Y HN 0.114 nan 8.280 nan 0.000 0.499 350 K N 0.000 120.475 120.400 0.124 0.000 2.780 350 K HA 0.000 4.320 4.320 0.001 0.000 0.191 350 K CA 0.000 56.321 56.287 0.057 0.000 0.838 350 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543