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 3n1w_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 0.000 176.367 176.300 0.112 0.000 2.045 8 D CA 0.000 54.046 54.000 0.076 0.000 0.868 8 D CB 0.000 40.833 40.800 0.055 0.000 0.688 9 V N 1.253 121.253 119.914 0.143 0.000 2.720 9 V HA -0.157 3.963 4.120 0.001 0.000 0.256 9 V C 1.931 178.151 176.094 0.210 0.000 1.082 9 V CA 1.407 63.805 62.300 0.163 0.000 1.101 9 V CB -0.614 31.318 31.823 0.182 0.000 0.693 9 V HN 0.219 nan 8.190 nan 0.000 0.479 10 Y N 0.398 120.698 120.300 0.000 0.000 2.230 10 Y HA 0.218 4.768 4.550 0.001 0.000 0.294 10 Y C 2.550 178.458 175.900 0.013 0.000 1.120 10 Y CA 0.505 58.599 58.100 -0.010 0.000 1.129 10 Y CB -1.191 37.257 38.460 -0.021 0.000 1.040 10 Y HN 0.122 nan 8.280 nan 0.000 0.519 11 A N 0.697 123.635 122.820 0.198 0.000 1.997 11 A HA -0.291 4.029 4.320 0.001 0.000 0.221 11 A C 2.014 179.658 177.584 0.100 0.000 1.172 11 A CA 2.140 54.254 52.037 0.129 0.000 0.645 11 A CB -0.953 18.107 19.000 0.101 0.000 0.813 11 A HN 0.687 nan 8.150 nan 0.000 0.454 12 Q N -1.374 118.482 119.800 0.092 0.000 2.482 12 Q HA 0.004 4.344 4.340 0.001 0.000 0.209 12 Q C 0.694 176.742 176.000 0.080 0.000 0.961 12 Q CA 1.071 56.920 55.803 0.077 0.000 0.945 12 Q CB 0.035 28.813 28.738 0.067 0.000 1.012 12 Q HN 0.735 nan 8.270 nan 0.000 0.515 13 E N 1.076 121.320 120.200 0.073 0.000 2.441 13 E HA 0.005 4.356 4.350 0.001 0.000 0.212 13 E C 1.364 178.026 176.600 0.104 0.000 0.840 13 E CA 0.041 56.491 56.400 0.085 0.000 1.143 13 E CB 0.125 29.823 29.700 -0.003 0.000 1.153 13 E HN 0.294 nan 8.360 nan 0.000 0.539 14 K N 1.389 121.838 120.400 0.081 0.000 2.218 14 K HA -0.210 4.110 4.320 0.001 0.000 0.205 14 K C 1.946 178.620 176.600 0.124 0.000 1.046 14 K CA 1.359 57.714 56.287 0.114 0.000 0.933 14 K CB 0.265 32.844 32.500 0.131 0.000 0.728 14 K HN -0.094 nan 8.250 nan 0.000 0.454 15 Q N 1.119 120.973 119.800 0.090 0.000 1.994 15 Q HA -0.130 4.210 4.340 0.001 0.000 0.198 15 Q C 1.777 177.777 176.000 -0.001 0.000 0.976 15 Q CA 1.507 57.340 55.803 0.049 0.000 0.828 15 Q CB -0.569 28.197 28.738 0.046 0.000 0.894 15 Q HN 0.438 nan 8.270 nan 0.000 0.432 16 D N -0.143 120.254 120.400 -0.005 0.000 2.265 16 D HA -0.124 4.517 4.640 0.001 0.000 0.208 16 D C 1.615 177.637 176.300 -0.464 0.000 0.977 16 D CA 0.533 54.411 54.000 -0.202 0.000 0.871 16 D CB -0.086 40.708 40.800 -0.010 0.000 0.925 16 D HN 0.106 nan 8.370 nan 0.000 0.485 17 F N 1.220 120.993 119.950 -0.295 0.000 2.074 17 F HA -0.130 4.398 4.527 0.001 0.000 0.290 17 F C 2.236 178.065 175.800 0.048 0.000 1.118 17 F CA 0.777 58.656 58.000 -0.202 0.000 1.199 17 F CB -0.504 38.438 39.000 -0.096 0.000 1.012 17 F HN -0.272 nan 8.300 nan 0.000 0.472 18 V N 0.488 120.408 119.914 0.010 0.000 2.828 18 V HA -0.294 3.827 4.120 0.001 0.000 0.260 18 V C 2.128 178.180 176.094 -0.070 0.000 1.101 18 V CA 2.052 64.313 62.300 -0.066 0.000 1.123 18 V CB -0.972 30.768 31.823 -0.138 0.000 0.704 18 V HN 0.484 nan 8.190 nan 0.000 0.493 19 Q N -0.623 119.108 119.800 -0.115 0.000 2.354 19 Q HA -0.141 4.199 4.340 0.001 0.000 0.203 19 Q C 2.133 178.016 176.000 -0.196 0.000 0.933 19 Q CA 0.782 56.502 55.803 -0.137 0.000 0.901 19 Q CB -0.038 28.618 28.738 -0.135 0.000 1.007 19 Q HN 0.808 nan 8.270 nan 0.000 0.495 20 H N -0.768 118.065 119.070 -0.395 0.000 2.524 20 H HA -0.075 4.481 4.556 0.001 0.000 0.282 20 H C 1.241 176.269 175.328 -0.500 0.000 1.016 20 H CA 0.911 56.698 56.048 -0.435 0.000 1.270 20 H CB -0.108 29.341 29.762 -0.521 0.000 1.394 20 H HN 0.330 nan 8.280 nan 0.000 0.568 21 F N 0.291 119.761 119.950 -0.800 0.000 2.161 21 F HA -0.214 4.314 4.527 0.001 0.000 0.300 21 F C 2.612 177.948 175.800 -0.773 0.000 1.089 21 F CA 1.643 58.909 58.000 -1.224 0.000 1.282 21 F CB -0.904 37.344 39.000 -1.253 0.000 1.010 21 F HN 0.197 nan 8.300 nan 0.000 0.485 22 S N -0.472 114.851 115.700 -0.628 0.000 2.400 22 S HA -0.305 4.165 4.470 0.001 0.000 0.232 22 S C 2.097 176.371 174.600 -0.543 0.000 1.025 22 S CA 1.627 59.499 58.200 -0.547 0.000 0.993 22 S CB -0.519 62.510 63.200 -0.285 0.000 0.808 22 S HN 0.745 nan 8.310 nan 0.000 0.478 23 Q N 0.125 119.600 119.800 -0.542 0.000 2.083 23 Q HA -0.030 4.311 4.340 0.001 0.000 0.198 23 Q C 2.002 177.706 176.000 -0.493 0.000 0.969 23 Q CA 1.412 56.953 55.803 -0.437 0.000 0.838 23 Q CB -0.271 28.244 28.738 -0.372 0.000 0.900 23 Q HN 0.469 nan 8.270 nan 0.000 0.436 24 I N 0.766 120.893 120.570 -0.739 0.000 2.113 24 I HA -0.291 3.880 4.170 0.001 0.000 0.242 24 I C 2.380 178.190 176.117 -0.511 0.000 1.064 24 I CA 1.188 62.122 61.300 -0.610 0.000 1.320 24 I CB -1.248 36.286 38.000 -0.775 0.000 1.028 24 I HN 0.204 nan 8.210 nan 0.000 0.406 25 V N 1.005 120.483 119.914 -0.726 0.000 2.252 25 V HA -0.317 3.804 4.120 0.001 0.000 0.249 25 V C 2.770 178.667 176.094 -0.329 0.000 1.056 25 V CA 2.274 64.246 62.300 -0.547 0.000 1.022 25 V CB -0.920 30.512 31.823 -0.652 0.000 0.641 25 V HN 0.428 nan 8.190 nan 0.000 0.445 26 R N -0.014 120.300 120.500 -0.311 0.000 2.112 26 R HA -0.207 4.134 4.340 0.001 0.000 0.242 26 R C 2.241 178.452 176.300 -0.148 0.000 1.137 26 R CA 2.454 58.435 56.100 -0.199 0.000 0.944 26 R CB -0.566 29.625 30.300 -0.181 0.000 0.857 26 R HN 0.401 nan 8.270 nan 0.000 0.435 27 V N 1.516 121.345 119.914 -0.142 0.000 2.282 27 V HA -0.289 3.832 4.120 0.001 0.000 0.249 27 V C 2.503 178.558 176.094 -0.066 0.000 1.057 27 V CA 2.025 64.280 62.300 -0.075 0.000 1.032 27 V CB -0.460 31.365 31.823 0.003 0.000 0.645 27 V HN 0.360 nan 8.190 nan 0.000 0.447 28 L N 0.441 121.608 121.223 -0.094 0.000 2.027 28 L HA -0.098 4.242 4.340 0.001 0.000 0.206 28 L C 2.100 178.930 176.870 -0.067 0.000 1.074 28 L CA 1.910 56.706 54.840 -0.074 0.000 0.745 28 L CB -0.798 41.200 42.059 -0.102 0.000 0.898 28 L HN 0.544 nan 8.230 nan 0.000 0.433 29 T N -3.515 110.985 114.554 -0.090 0.000 3.418 29 T HA 0.072 4.423 4.350 0.001 0.000 0.239 29 T C 0.632 175.298 174.700 -0.057 0.000 0.905 29 T CA -0.107 61.952 62.100 -0.069 0.000 0.929 29 T CB 0.019 68.838 68.868 -0.082 0.000 1.121 29 T HN 0.281 nan 8.240 nan 0.000 0.608 30 E N 0.607 120.779 120.200 -0.047 0.000 2.846 30 E HA 0.026 4.376 4.350 0.001 0.000 0.211 30 E C 0.836 177.423 176.600 -0.021 0.000 0.975 30 E CA 0.092 56.468 56.400 -0.041 0.000 1.211 30 E CB 0.422 30.089 29.700 -0.055 0.000 1.052 30 E HN 0.603 nan 8.360 nan 0.000 0.487 31 D N 0.787 121.186 120.400 -0.002 0.000 2.354 31 D HA -0.154 4.487 4.640 0.001 0.000 0.209 31 D C 1.395 177.735 176.300 0.067 0.000 1.015 31 D CA 0.298 54.318 54.000 0.033 0.000 0.867 31 D CB 0.157 40.982 40.800 0.042 0.000 0.933 31 D HN 0.247 nan 8.370 nan 0.000 0.520 32 E N 0.753 120.977 120.200 0.038 0.000 2.511 32 E HA -0.089 4.261 4.350 0.001 0.000 0.196 32 E C 1.555 178.167 176.600 0.020 0.000 1.066 32 E CA 0.006 56.437 56.400 0.051 0.000 0.871 32 E CB -0.160 29.555 29.700 0.026 0.000 0.863 32 E HN 0.185 nan 8.360 nan 0.000 0.520 33 M N 0.412 120.008 119.600 -0.008 0.000 2.175 33 M HA 0.009 4.490 4.480 0.001 0.000 0.264 33 M C 2.121 178.377 176.300 -0.073 0.000 1.063 33 M CA 1.586 56.865 55.300 -0.036 0.000 1.119 33 M CB -0.782 31.794 32.600 -0.041 0.000 1.377 33 M HN 0.262 nan 8.290 nan 0.000 0.415 34 G N -1.638 107.095 108.800 -0.112 0.000 2.986 34 G HA2 -0.011 3.950 3.960 0.001 0.000 0.213 34 G HA3 -0.011 3.950 3.960 0.001 0.000 0.213 34 G C 0.390 174.966 174.900 -0.541 0.000 1.156 34 G CA 0.003 44.934 45.100 -0.283 0.000 0.763 34 G HN 0.479 nan 8.290 nan 0.000 0.547 35 H N -0.314 118.747 119.070 -0.015 0.000 2.514 35 H HA 0.190 4.747 4.556 0.001 0.000 0.226 35 H C -2.065 173.256 175.328 -0.011 0.000 1.421 35 H CA -1.211 54.830 56.048 -0.012 0.000 1.394 35 H CB 1.681 31.436 29.762 -0.011 0.000 1.701 35 H HN 0.070 nan 8.280 nan 0.000 0.515 36 P HA -0.219 nan 4.420 nan 0.000 0.220 36 P C 1.536 178.860 177.300 0.040 0.000 1.144 36 P CA 1.417 64.536 63.100 0.031 0.000 0.800 36 P CB 0.394 32.099 31.700 0.007 0.000 0.772 37 E N 0.584 120.819 120.200 0.058 0.000 2.049 37 E HA -0.203 4.147 4.350 0.001 0.000 0.198 37 E C 1.338 177.958 176.600 0.033 0.000 1.007 37 E CA 1.440 57.866 56.400 0.044 0.000 0.809 37 E CB -1.276 28.455 29.700 0.052 0.000 0.749 37 E HN 0.318 nan 8.360 nan 0.000 0.450 38 I N -0.472 120.121 120.570 0.038 0.000 3.752 38 I HA 0.334 4.505 4.170 0.001 0.000 0.313 38 I C 1.703 177.834 176.117 0.023 0.000 1.304 38 I CA 0.206 61.519 61.300 0.021 0.000 1.171 38 I CB 0.217 38.220 38.000 0.006 0.000 1.038 38 I HN 0.061 nan 8.210 nan 0.000 0.427 39 G N 1.041 109.856 108.800 0.025 0.000 2.421 39 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 39 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 39 G C 1.224 176.133 174.900 0.015 0.000 1.171 39 G CA 0.975 46.086 45.100 0.018 0.000 0.775 39 G HN 0.391 nan 8.290 nan 0.000 0.543 40 D N 0.846 121.256 120.400 0.016 0.000 2.149 40 D HA -0.049 4.591 4.640 0.001 0.000 0.198 40 D C 2.759 179.072 176.300 0.022 0.000 0.990 40 D CA 1.243 55.254 54.000 0.018 0.000 0.839 40 D CB -0.350 40.460 40.800 0.017 0.000 0.948 40 D HN 0.318 nan 8.370 nan 0.000 0.460 41 A N 0.644 123.477 122.820 0.020 0.000 1.873 41 A HA -0.115 4.205 4.320 0.001 0.000 0.215 41 A C 2.145 179.742 177.584 0.021 0.000 1.186 41 A CA 0.699 52.750 52.037 0.023 0.000 0.616 41 A CB -0.439 18.571 19.000 0.016 0.000 0.823 41 A HN 0.127 nan 8.150 nan 0.000 0.442 42 I N 0.180 120.757 120.570 0.013 0.000 2.361 42 I HA -0.247 3.924 4.170 0.001 0.000 0.251 42 I C 2.851 178.970 176.117 0.003 0.000 1.133 42 I CA 1.419 62.721 61.300 0.003 0.000 1.413 42 I CB -1.500 36.500 38.000 -0.001 0.000 1.073 42 I HN 0.377 nan 8.210 nan 0.000 0.424 43 A N 0.893 123.720 122.820 0.012 0.000 1.930 43 A HA -0.237 4.084 4.320 0.001 0.000 0.217 43 A C 2.427 180.032 177.584 0.035 0.000 1.175 43 A CA 1.769 53.815 52.037 0.016 0.000 0.627 43 A CB -0.506 18.506 19.000 0.020 0.000 0.815 43 A HN 0.317 nan 8.150 nan 0.000 0.443 44 R N -0.269 120.260 120.500 0.048 0.000 2.081 44 R HA -0.103 4.238 4.340 0.001 0.000 0.235 44 R C 1.850 178.191 176.300 0.068 0.000 1.131 44 R CA 1.760 57.910 56.100 0.083 0.000 0.960 44 R CB -0.982 29.370 30.300 0.087 0.000 0.856 44 R HN 0.392 nan 8.270 nan 0.000 0.436 45 L N 1.207 122.450 121.223 0.032 0.000 2.042 45 L HA -0.132 4.209 4.340 0.001 0.000 0.210 45 L C 2.150 179.008 176.870 -0.022 0.000 1.076 45 L CA 2.146 56.988 54.840 0.002 0.000 0.749 45 L CB -0.791 41.262 42.059 -0.010 0.000 0.893 45 L HN 0.334 nan 8.230 nan 0.000 0.432 46 K N -0.620 119.769 120.400 -0.019 0.000 2.057 46 K HA -0.256 4.065 4.320 0.001 0.000 0.207 46 K C 2.164 178.758 176.600 -0.009 0.000 1.049 46 K CA 1.806 58.072 56.287 -0.035 0.000 0.931 46 K CB -0.178 32.300 32.500 -0.037 0.000 0.714 46 K HN 0.540 nan 8.250 nan 0.000 0.440 47 E N -0.043 120.171 120.200 0.022 0.000 2.106 47 E HA -0.147 4.203 4.350 0.001 0.000 0.192 47 E C 1.836 178.371 176.600 -0.108 0.000 0.984 47 E CA 1.037 57.469 56.400 0.053 0.000 0.806 47 E CB 0.194 29.993 29.700 0.164 0.000 0.750 47 E HN 0.131 nan 8.360 nan 0.000 0.458 48 V N 1.138 120.934 119.914 -0.197 0.000 2.295 48 V HA -0.276 3.845 4.120 0.001 0.000 0.246 48 V C 2.410 178.318 176.094 -0.310 0.000 1.049 48 V CA 1.558 63.558 62.300 -0.500 0.000 1.024 48 V CB -0.419 31.250 31.823 -0.257 0.000 0.648 48 V HN 0.326 nan 8.190 nan 0.000 0.447 49 L N -0.401 120.760 121.223 -0.102 0.000 2.093 49 L HA -0.162 4.178 4.340 0.001 0.000 0.208 49 L C 2.495 179.458 176.870 0.154 0.000 1.085 49 L CA 1.593 56.456 54.840 0.038 0.000 0.755 49 L CB -0.551 41.541 42.059 0.055 0.000 0.904 49 L HN 0.375 nan 8.230 nan 0.000 0.435 50 E N -1.413 118.865 120.200 0.130 0.000 2.347 50 E HA -0.197 4.154 4.350 0.001 0.000 0.196 50 E C 1.559 178.215 176.600 0.092 0.000 1.008 50 E CA 0.721 57.232 56.400 0.185 0.000 0.852 50 E CB 0.141 29.933 29.700 0.152 0.000 0.783 50 E HN 0.474 nan 8.360 nan 0.000 0.505 51 Y N 0.666 120.901 120.300 -0.108 0.000 2.479 51 Y HA 0.129 4.680 4.550 0.001 0.000 0.283 51 Y C 1.584 177.416 175.900 -0.114 0.000 1.109 51 Y CA 0.708 58.743 58.100 -0.108 0.000 1.239 51 Y CB 0.522 38.872 38.460 -0.183 0.000 1.108 51 Y HN -0.074 nan 8.280 nan 0.000 0.548 52 N N -0.512 118.211 118.700 0.038 0.000 2.368 52 N HA 0.129 4.870 4.740 0.001 0.000 0.178 52 N C 1.357 176.886 175.510 0.031 0.000 1.076 52 N CA 0.868 53.941 53.050 0.038 0.000 0.889 52 N CB 0.343 38.809 38.487 -0.035 0.000 1.040 52 N HN 0.312 nan 8.380 nan 0.000 0.463 53 A N 0.332 123.165 122.820 0.022 0.000 2.238 53 A HA 0.257 4.577 4.320 0.001 0.000 0.210 53 A C 0.630 178.247 177.584 0.055 0.000 1.179 53 A CA 0.230 52.322 52.037 0.093 0.000 0.827 53 A CB 0.363 19.458 19.000 0.159 0.000 0.856 53 A HN -0.005 nan 8.150 nan 0.000 0.488 54 I N -1.088 119.425 120.570 -0.095 0.000 2.530 54 I HA 0.555 4.726 4.170 0.001 0.000 0.297 54 I C 1.104 177.198 176.117 -0.039 0.000 1.011 54 I CA 0.660 61.931 61.300 -0.047 0.000 1.107 54 I CB 1.138 39.005 38.000 -0.221 0.000 1.285 54 I HN 0.363 nan 8.210 nan 0.000 0.436 55 G N 3.744 112.542 108.800 -0.004 0.000 2.175 55 G HA2 -0.099 3.862 3.960 0.001 0.000 0.182 55 G HA3 -0.099 3.862 3.960 0.001 0.000 0.182 55 G C 0.287 175.060 174.900 -0.212 0.000 1.003 55 G CA -0.189 44.853 45.100 -0.096 0.000 0.666 55 G HN 1.014 nan 8.290 nan 0.000 0.506 56 G N -0.685 107.826 108.800 -0.482 0.000 2.753 56 G HA2 0.605 4.566 3.960 0.001 0.000 0.285 56 G HA3 0.605 4.566 3.960 0.001 0.000 0.285 56 G C 0.629 175.062 174.900 -0.778 0.000 1.344 56 G CA -0.060 44.722 45.100 -0.529 0.000 1.050 56 G HN 0.183 nan 8.290 nan 0.000 0.532 57 K N -1.230 118.878 120.400 -0.487 0.000 2.379 57 K HA 0.140 4.460 4.320 0.001 0.000 0.194 57 K C -0.272 176.237 176.600 -0.151 0.000 1.031 57 K CA -0.052 56.079 56.287 -0.261 0.000 1.037 57 K CB 0.029 32.475 32.500 -0.091 0.000 0.824 57 K HN 0.522 nan 8.250 nan 0.000 0.516 58 Y N -0.297 119.983 120.300 -0.033 0.000 4.324 58 Y HA -0.347 4.204 4.550 0.001 0.000 0.224 58 Y C 0.962 176.761 175.900 -0.169 0.000 1.113 58 Y CA 0.083 58.121 58.100 -0.103 0.000 1.887 58 Y CB -2.639 35.800 38.460 -0.035 0.000 1.602 58 Y HN 0.228 nan 8.280 nan 0.000 0.654 59 N N 0.833 119.520 118.700 -0.022 0.000 2.069 59 N HA -0.147 4.593 4.740 0.001 0.000 0.191 59 N C 1.818 177.272 175.510 -0.093 0.000 1.031 59 N CA 1.916 54.968 53.050 0.003 0.000 0.852 59 N CB -0.261 38.190 38.487 -0.061 0.000 1.018 59 N HN 0.612 nan 8.380 nan 0.000 0.423 60 R N 0.327 120.717 120.500 -0.183 0.000 2.083 60 R HA -0.061 4.279 4.340 0.001 0.000 0.237 60 R C 2.464 178.638 176.300 -0.210 0.000 1.137 60 R CA 1.407 57.367 56.100 -0.232 0.000 0.951 60 R CB -0.801 29.367 30.300 -0.221 0.000 0.851 60 R HN 0.253 nan 8.270 nan 0.000 0.434 61 G N 1.504 110.177 108.800 -0.212 0.000 2.459 61 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 61 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 61 G C 1.496 175.982 174.900 -0.691 0.000 1.183 61 G CA 0.562 45.475 45.100 -0.312 0.000 0.776 61 G HN 0.115 nan 8.290 nan 0.000 0.552 62 L N 0.454 121.150 121.223 -0.878 0.000 2.079 62 L HA -0.122 4.218 4.340 0.001 0.000 0.210 62 L C 3.183 179.655 176.870 -0.663 0.000 1.081 62 L CA 1.596 55.891 54.840 -0.908 0.000 0.752 62 L CB -0.832 40.815 42.059 -0.687 0.000 0.896 62 L HN 0.197 nan 8.230 nan 0.000 0.433 63 T N -0.592 113.703 114.554 -0.432 0.000 2.778 63 T HA -0.169 4.182 4.350 0.001 0.000 0.269 63 T C 1.957 176.496 174.700 -0.268 0.000 1.050 63 T CA 1.237 63.161 62.100 -0.294 0.000 1.137 63 T CB -0.185 68.612 68.868 -0.117 0.000 0.860 63 T HN 0.096 nan 8.240 nan 0.000 0.468 64 V N 0.758 120.520 119.914 -0.253 0.000 2.307 64 V HA -0.130 3.991 4.120 0.001 0.000 0.245 64 V C 2.598 178.605 176.094 -0.145 0.000 1.045 64 V CA 1.261 63.460 62.300 -0.169 0.000 1.024 64 V CB -0.591 31.168 31.823 -0.106 0.000 0.651 64 V HN 0.316 nan 8.190 nan 0.000 0.449 65 V N -0.362 119.436 119.914 -0.193 0.000 2.261 65 V HA -0.219 3.902 4.120 0.001 0.000 0.246 65 V C 2.445 178.482 176.094 -0.094 0.000 1.047 65 V CA 1.970 64.203 62.300 -0.112 0.000 1.015 65 V CB -0.424 31.356 31.823 -0.072 0.000 0.642 65 V HN 0.381 nan 8.190 nan 0.000 0.446 66 V N 0.375 120.135 119.914 -0.258 0.000 2.324 66 V HA -0.310 3.811 4.120 0.001 0.000 0.250 66 V C 2.676 178.679 176.094 -0.152 0.000 1.060 66 V CA 2.218 64.366 62.300 -0.252 0.000 1.042 66 V CB -1.129 30.392 31.823 -0.504 0.000 0.650 66 V HN 0.581 nan 8.190 nan 0.000 0.450 67 A N -0.869 121.861 122.820 -0.150 0.000 1.969 67 A HA -0.196 4.125 4.320 0.001 0.000 0.218 67 A C 2.062 179.601 177.584 -0.076 0.000 1.169 67 A CA 1.713 53.672 52.037 -0.131 0.000 0.635 67 A CB -0.623 18.281 19.000 -0.160 0.000 0.810 67 A HN 0.529 nan 8.150 nan 0.000 0.445 68 F N 1.038 120.878 119.950 -0.184 0.000 2.075 68 F HA -0.164 4.363 4.527 0.001 0.000 0.297 68 F C 2.325 178.038 175.800 -0.144 0.000 1.113 68 F CA 1.907 59.808 58.000 -0.165 0.000 1.218 68 F CB -0.420 38.473 39.000 -0.178 0.000 0.984 68 F HN 0.132 nan 8.300 nan 0.000 0.472 69 R N 0.229 120.589 120.500 -0.234 0.000 2.127 69 R HA -0.163 4.178 4.340 0.001 0.000 0.238 69 R C 2.022 178.160 176.300 -0.270 0.000 1.134 69 R CA 1.805 57.718 56.100 -0.313 0.000 0.975 69 R CB -0.514 29.706 30.300 -0.133 0.000 0.865 69 R HN 0.479 nan 8.270 nan 0.000 0.447 70 E N 0.167 120.246 120.200 -0.201 0.000 2.299 70 E HA -0.040 4.311 4.350 0.001 0.000 0.193 70 E C 1.718 178.212 176.600 -0.177 0.000 0.998 70 E CA 0.572 56.874 56.400 -0.162 0.000 0.851 70 E CB 0.227 29.851 29.700 -0.127 0.000 0.795 70 E HN 0.321 nan 8.360 nan 0.000 0.492 71 L N 0.291 121.383 121.223 -0.218 0.000 2.408 71 L HA 0.122 4.462 4.340 0.001 0.000 0.215 71 L C 0.619 177.358 176.870 -0.220 0.000 1.081 71 L CA 0.021 54.748 54.840 -0.189 0.000 0.840 71 L CB 0.643 42.607 42.059 -0.157 0.000 1.002 71 L HN -0.100 nan 8.230 nan 0.000 0.468 72 V N 0.592 120.285 119.914 -0.368 0.000 2.539 72 V HA 0.107 4.227 4.120 0.001 0.000 0.292 72 V C 0.141 176.059 176.094 -0.294 0.000 1.045 72 V CA -0.830 61.239 62.300 -0.386 0.000 0.945 72 V CB 1.627 32.994 31.823 -0.760 0.000 0.993 72 V HN 0.184 nan 8.190 nan 0.000 0.464 73 E N 5.821 125.909 120.200 -0.187 0.000 2.415 73 E HA 0.041 4.392 4.350 0.001 0.000 0.263 73 E C -1.678 174.838 176.600 -0.141 0.000 0.995 73 E CA -1.189 55.132 56.400 -0.132 0.000 0.915 73 E CB 0.512 30.163 29.700 -0.082 0.000 0.951 73 E HN 0.459 nan 8.360 nan 0.000 0.449 74 P HA -0.275 nan 4.420 nan 0.000 0.218 74 P C 1.194 178.451 177.300 -0.072 0.000 1.147 74 P CA 1.336 64.376 63.100 -0.099 0.000 0.827 74 P CB 0.101 31.758 31.700 -0.071 0.000 0.778 75 R N -0.017 120.449 120.500 -0.058 0.000 2.210 75 R HA 0.062 4.403 4.340 0.001 0.000 0.203 75 R C 1.230 177.513 176.300 -0.028 0.000 1.010 75 R CA 1.178 57.257 56.100 -0.035 0.000 1.008 75 R CB -0.705 29.581 30.300 -0.024 0.000 0.923 75 R HN 0.151 nan 8.270 nan 0.000 0.469 76 K N 1.134 121.508 120.400 -0.043 0.000 2.458 76 K HA 0.092 4.412 4.320 0.001 0.000 0.194 76 K C 0.245 176.843 176.600 -0.003 0.000 1.024 76 K CA 0.134 56.410 56.287 -0.017 0.000 1.108 76 K CB 0.342 32.830 32.500 -0.019 0.000 0.846 76 K HN 0.285 nan 8.250 nan 0.000 0.518 77 Q N 2.248 122.027 119.800 -0.036 0.000 2.823 77 Q HA -0.000 4.340 4.340 0.001 0.000 0.370 77 Q C -0.315 175.697 176.000 0.020 0.000 1.110 77 Q CA -0.351 55.451 55.803 -0.002 0.000 0.990 77 Q CB 0.211 28.896 28.738 -0.088 0.000 1.383 77 Q HN 0.325 nan 8.270 nan 0.000 0.430 78 D N -0.872 119.548 120.400 0.034 0.000 2.372 78 D HA -0.016 4.625 4.640 0.001 0.000 0.243 78 D C 0.877 177.182 176.300 0.009 0.000 1.297 78 D CA 0.180 54.193 54.000 0.022 0.000 0.958 78 D CB 0.845 41.661 40.800 0.027 0.000 1.114 78 D HN 0.140 nan 8.370 nan 0.000 0.496 79 A N 0.301 123.130 122.820 0.014 0.000 1.940 79 A HA -0.233 4.087 4.320 0.001 0.000 0.219 79 A C 1.742 179.326 177.584 -0.000 0.000 1.176 79 A CA 2.040 54.086 52.037 0.015 0.000 0.631 79 A CB -0.557 18.471 19.000 0.048 0.000 0.814 79 A HN 0.595 nan 8.150 nan 0.000 0.446 80 D N -0.630 119.781 120.400 0.018 0.000 2.123 80 D HA -0.030 4.611 4.640 0.001 0.000 0.200 80 D C 2.284 178.583 176.300 -0.002 0.000 0.976 80 D CA 1.418 55.436 54.000 0.029 0.000 0.831 80 D CB -0.331 40.493 40.800 0.041 0.000 0.974 80 D HN 0.338 nan 8.370 nan 0.000 0.469 81 S N 0.096 115.804 115.700 0.013 0.000 2.399 81 S HA -0.055 4.416 4.470 0.001 0.000 0.231 81 S C 2.035 176.501 174.600 -0.223 0.000 1.022 81 S CA 0.566 58.779 58.200 0.021 0.000 0.983 81 S CB -0.118 63.234 63.200 0.253 0.000 0.803 81 S HN 0.264 nan 8.310 nan 0.000 0.480 82 L N 0.714 121.780 121.223 -0.262 0.000 2.240 82 L HA -0.026 4.315 4.340 0.001 0.000 0.211 82 L C 2.614 178.919 176.870 -0.942 0.000 1.106 82 L CA 0.840 55.267 54.840 -0.688 0.000 0.793 82 L CB -0.479 41.108 42.059 -0.786 0.000 0.927 82 L HN 0.272 nan 8.230 nan 0.000 0.446 83 Q N 0.704 120.256 119.800 -0.413 0.000 2.119 83 Q HA -0.144 4.196 4.340 0.001 0.000 0.201 83 Q C 2.309 178.286 176.000 -0.039 0.000 0.972 83 Q CA 1.563 57.327 55.803 -0.066 0.000 0.847 83 Q CB 0.062 28.902 28.738 0.171 0.000 0.903 83 Q HN 0.281 nan 8.270 nan 0.000 0.433 84 R N -0.693 119.756 120.500 -0.085 0.000 2.066 84 R HA 0.001 4.341 4.340 0.001 0.000 0.232 84 R C 2.273 178.447 176.300 -0.210 0.000 1.131 84 R CA 1.048 57.112 56.100 -0.060 0.000 0.955 84 R CB -0.509 29.799 30.300 0.014 0.000 0.851 84 R HN 0.317 nan 8.270 nan 0.000 0.432 85 A N 0.794 123.314 122.820 -0.500 0.000 1.948 85 A HA -0.188 4.132 4.320 0.001 0.000 0.220 85 A C 1.695 179.187 177.584 -0.153 0.000 1.177 85 A CA 1.184 52.884 52.037 -0.561 0.000 0.636 85 A CB -0.711 17.646 19.000 -1.073 0.000 0.815 85 A HN 0.411 nan 8.150 nan 0.000 0.449 86 W N 0.078 121.306 121.300 -0.119 0.000 2.381 86 W HA -0.054 4.607 4.660 0.001 0.000 0.301 86 W C 2.579 179.221 176.519 0.205 0.000 1.205 86 W CA 1.450 58.833 57.345 0.063 0.000 1.285 86 W CB -1.583 27.699 29.460 -0.297 0.000 1.133 86 W HN 0.315 nan 8.180 nan 0.000 0.521 87 T N 0.928 115.638 114.554 0.259 0.000 2.674 87 T HA -0.151 4.199 4.350 0.001 0.000 0.265 87 T C 1.994 176.754 174.700 0.101 0.000 1.039 87 T CA 1.898 64.049 62.100 0.084 0.000 1.150 87 T CB -0.608 67.967 68.868 -0.488 0.000 0.864 87 T HN -0.160 nan 8.240 nan 0.000 0.427 88 V N 1.267 121.216 119.914 0.058 0.000 2.594 88 V HA -0.069 4.051 4.120 0.001 0.000 0.253 88 V C 2.746 178.950 176.094 0.184 0.000 1.069 88 V CA 1.727 64.086 62.300 0.097 0.000 1.082 88 V CB -1.226 30.648 31.823 0.085 0.000 0.680 88 V HN 0.599 nan 8.190 nan 0.000 0.469 89 G N -1.335 107.600 108.800 0.224 0.000 2.402 89 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 89 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 89 G C 1.326 176.388 174.900 0.270 0.000 1.162 89 G CA 0.437 45.688 45.100 0.252 0.000 0.777 89 G HN 0.592 nan 8.290 nan 0.000 0.539 90 W N 0.081 121.579 121.300 0.330 0.000 2.519 90 W HA 0.036 4.697 4.660 0.001 0.000 0.266 90 W C 2.602 179.185 176.519 0.105 0.000 1.253 90 W CA 0.205 57.657 57.345 0.179 0.000 1.274 90 W CB -0.209 29.254 29.460 0.006 0.000 1.114 90 W HN 0.168 nan 8.180 nan 0.000 0.596 91 C N -1.278 118.148 119.300 0.210 0.000 2.440 91 C HA -0.142 4.319 4.460 0.001 0.000 0.278 91 C C 2.625 177.705 174.990 0.150 0.000 1.295 91 C CA 0.719 59.735 59.018 -0.003 0.000 1.738 91 C CB -1.257 26.266 27.740 -0.362 0.000 1.987 91 C HN 0.134 nan 8.230 nan 0.000 0.492 92 V N 1.034 121.131 119.914 0.305 0.000 2.407 92 V HA -0.168 3.952 4.120 0.001 0.000 0.248 92 V C 2.531 178.767 176.094 0.237 0.000 1.055 92 V CA 1.796 64.305 62.300 0.349 0.000 1.049 92 V CB -0.590 31.358 31.823 0.207 0.000 0.662 92 V HN 0.528 nan 8.190 nan 0.000 0.455 93 E N -0.024 120.284 120.200 0.179 0.000 2.150 93 E HA -0.119 4.232 4.350 0.001 0.000 0.193 93 E C 2.222 178.953 176.600 0.218 0.000 0.985 93 E CA 0.940 57.441 56.400 0.167 0.000 0.814 93 E CB -0.181 29.556 29.700 0.061 0.000 0.752 93 E HN 0.515 nan 8.360 nan 0.000 0.466 94 L N 0.305 121.663 121.223 0.225 0.000 2.056 94 L HA -0.162 4.179 4.340 0.001 0.000 0.207 94 L C 2.562 179.475 176.870 0.072 0.000 1.078 94 L CA 0.473 55.402 54.840 0.149 0.000 0.749 94 L CB -0.405 41.705 42.059 0.084 0.000 0.901 94 L HN 0.148 nan 8.230 nan 0.000 0.433 95 L N 0.247 121.507 121.223 0.062 0.000 2.012 95 L HA -0.258 4.082 4.340 0.001 0.000 0.210 95 L C 2.591 179.309 176.870 -0.254 0.000 1.073 95 L CA 1.864 56.662 54.840 -0.071 0.000 0.748 95 L CB -0.601 41.533 42.059 0.125 0.000 0.891 95 L HN 0.241 nan 8.230 nan 0.000 0.431 96 Q N -0.062 119.779 119.800 0.070 0.000 2.045 96 Q HA -0.214 4.126 4.340 0.001 0.000 0.206 96 Q C 2.172 178.238 176.000 0.109 0.000 0.991 96 Q CA 2.620 58.544 55.803 0.202 0.000 0.851 96 Q CB -0.702 28.193 28.738 0.262 0.000 0.911 96 Q HN 0.573 nan 8.270 nan 0.000 0.418 97 A N 0.001 122.886 122.820 0.108 0.000 1.917 97 A HA -0.181 4.140 4.320 0.001 0.000 0.219 97 A C 2.028 179.680 177.584 0.113 0.000 1.182 97 A CA 1.625 53.729 52.037 0.110 0.000 0.633 97 A CB -1.203 17.866 19.000 0.115 0.000 0.819 97 A HN 0.636 nan 8.150 nan 0.000 0.448 98 F N 0.437 120.322 119.950 -0.108 0.000 2.043 98 F HA -0.193 4.335 4.527 0.001 0.000 0.297 98 F C 1.846 177.623 175.800 -0.038 0.000 1.121 98 F CA 1.599 59.518 58.000 -0.134 0.000 1.199 98 F CB -0.984 37.840 39.000 -0.293 0.000 0.968 98 F HN 0.206 nan 8.300 nan 0.000 0.478 99 F N 0.716 120.447 119.950 -0.365 0.000 2.134 99 F HA -0.163 4.365 4.527 0.001 0.000 0.299 99 F C 2.412 178.090 175.800 -0.205 0.000 1.097 99 F CA 1.226 58.946 58.000 -0.466 0.000 1.264 99 F CB -1.532 37.243 39.000 -0.376 0.000 1.001 99 F HN 0.022 nan 8.300 nan 0.000 0.479 100 L N -0.727 120.573 121.223 0.129 0.000 1.989 100 L HA -0.221 4.120 4.340 0.001 0.000 0.211 100 L C 2.464 179.403 176.870 0.116 0.000 1.071 100 L CA 1.019 55.932 54.840 0.122 0.000 0.749 100 L CB -1.184 40.957 42.059 0.136 0.000 0.890 100 L HN -0.036 nan 8.230 nan 0.000 0.431 101 V N 0.397 120.389 119.914 0.131 0.000 2.252 101 V HA -0.349 3.771 4.120 0.001 0.000 0.249 101 V C 2.821 178.984 176.094 0.114 0.000 1.056 101 V CA 2.069 64.479 62.300 0.183 0.000 1.022 101 V CB -1.005 30.944 31.823 0.211 0.000 0.641 101 V HN 0.514 nan 8.190 nan 0.000 0.445 102 A N -0.225 122.622 122.820 0.044 0.000 1.902 102 A HA -0.258 4.063 4.320 0.001 0.000 0.217 102 A C 1.987 179.540 177.584 -0.052 0.000 1.181 102 A CA 2.098 54.126 52.037 -0.015 0.000 0.623 102 A CB -0.671 18.280 19.000 -0.081 0.000 0.818 102 A HN 0.561 nan 8.150 nan 0.000 0.443 103 D N 0.235 120.613 120.400 -0.036 0.000 2.144 103 D HA -0.108 4.533 4.640 0.001 0.000 0.199 103 D C 1.231 177.513 176.300 -0.030 0.000 0.984 103 D CA 1.266 55.243 54.000 -0.037 0.000 0.834 103 D CB -0.430 40.359 40.800 -0.018 0.000 0.955 103 D HN 0.365 nan 8.370 nan 0.000 0.465 104 D N 0.010 120.419 120.400 0.015 0.000 2.263 104 D HA -0.055 4.586 4.640 0.001 0.000 0.208 104 D C 2.161 178.352 176.300 -0.182 0.000 0.971 104 D CA 0.319 54.357 54.000 0.064 0.000 0.867 104 D CB 0.057 41.005 40.800 0.247 0.000 0.929 104 D HN 0.321 nan 8.370 nan 0.000 0.492 105 I N -0.038 120.290 120.570 -0.403 0.000 2.339 105 I HA -0.145 4.025 4.170 0.001 0.000 0.245 105 I C 2.414 178.302 176.117 -0.381 0.000 1.096 105 I CA 0.492 61.312 61.300 -0.800 0.000 1.408 105 I CB -0.114 37.554 38.000 -0.553 0.000 1.092 105 I HN -0.099 nan 8.210 nan 0.000 0.423 106 M N 0.986 120.467 119.600 -0.198 0.000 2.117 106 M HA -0.214 4.266 4.480 0.001 0.000 0.262 106 M C 1.215 177.469 176.300 -0.076 0.000 1.065 106 M CA 2.005 57.237 55.300 -0.112 0.000 1.114 106 M CB -0.731 31.825 32.600 -0.075 0.000 1.361 106 M HN 0.315 nan 8.290 nan 0.000 0.408 107 D N -1.114 119.251 120.400 -0.058 0.000 2.328 107 D HA 0.071 4.712 4.640 0.001 0.000 0.221 107 D C -0.084 176.223 176.300 0.012 0.000 1.072 107 D CA 0.121 54.111 54.000 -0.016 0.000 0.850 107 D CB -0.138 40.661 40.800 -0.001 0.000 0.922 107 D HN 0.097 nan 8.370 nan 0.000 0.516 108 S N -0.738 114.961 115.700 -0.002 0.000 3.631 108 S HA -0.206 4.265 4.470 0.001 0.000 0.366 108 S C 0.228 174.946 174.600 0.196 0.000 0.993 108 S CA 0.404 58.672 58.200 0.113 0.000 1.167 108 S CB -2.249 61.004 63.200 0.089 0.000 0.909 108 S HN 0.447 nan 8.310 nan 0.000 0.478 109 S N 0.339 116.171 115.700 0.220 0.000 2.593 109 S HA 0.412 4.883 4.470 0.001 0.000 0.269 109 S C 1.602 176.327 174.600 0.209 0.000 1.334 109 S CA -0.548 57.765 58.200 0.188 0.000 1.015 109 S CB 0.657 63.958 63.200 0.168 0.000 0.912 109 S HN 0.457 nan 8.310 nan 0.000 0.541 110 L N 0.525 121.811 121.223 0.106 0.000 2.362 110 L HA 0.159 4.500 4.340 0.001 0.000 0.204 110 L C 1.146 178.040 176.870 0.040 0.000 1.060 110 L CA 0.472 55.338 54.840 0.044 0.000 0.827 110 L CB -0.165 41.909 42.059 0.024 0.000 1.027 110 L HN 0.753 nan 8.230 nan 0.000 0.474 111 T N -1.583 113.010 114.554 0.065 0.000 2.887 111 T HA 0.694 5.044 4.350 0.001 0.000 0.292 111 T C -0.786 173.967 174.700 0.088 0.000 1.087 111 T CA -0.795 61.346 62.100 0.070 0.000 1.009 111 T CB 3.011 71.906 68.868 0.046 0.000 1.203 111 T HN 0.084 nan 8.240 nan 0.000 0.518 112 R N 0.067 120.620 120.500 0.088 0.000 2.563 112 R HA 0.555 4.896 4.340 0.001 0.000 0.262 112 R C -0.612 175.719 176.300 0.051 0.000 1.128 112 R CA -0.412 55.738 56.100 0.084 0.000 0.969 112 R CB 0.680 31.058 30.300 0.130 0.000 1.251 112 R HN 0.823 nan 8.270 nan 0.000 0.442 113 R N 3.138 123.653 120.500 0.026 0.000 3.627 113 R HA -0.254 4.086 4.340 0.001 0.000 0.281 113 R C 0.828 177.121 176.300 -0.012 0.000 1.140 113 R CA 1.313 57.408 56.100 -0.007 0.000 0.761 113 R CB -1.761 28.519 30.300 -0.033 0.000 1.181 113 R HN 1.320 nan 8.270 nan 0.000 0.472 114 G N -0.755 108.048 108.800 0.006 0.000 2.417 114 G HA2 -0.437 3.523 3.960 0.001 0.000 0.233 114 G HA3 -0.437 3.523 3.960 0.001 0.000 0.233 114 G C 0.231 175.140 174.900 0.014 0.000 1.103 114 G CA 0.671 45.774 45.100 0.005 0.000 0.647 114 G HN 0.638 nan 8.290 nan 0.000 0.512 115 Q N 0.768 120.575 119.800 0.011 0.000 2.189 115 Q HA 0.723 5.063 4.340 0.001 0.000 0.193 115 Q C 0.498 176.553 176.000 0.092 0.000 1.034 115 Q CA -0.901 54.925 55.803 0.038 0.000 1.062 115 Q CB 1.081 29.814 28.738 -0.009 0.000 1.118 115 Q HN 0.478 nan 8.270 nan 0.000 0.569 116 I N 0.744 121.399 120.570 0.141 0.000 2.575 116 I HA 0.059 4.229 4.170 0.001 0.000 0.285 116 I C -0.020 176.229 176.117 0.220 0.000 1.085 116 I CA -0.876 60.500 61.300 0.127 0.000 1.403 116 I CB 0.691 38.740 38.000 0.081 0.000 1.409 116 I HN 0.660 nan 8.210 nan 0.000 0.557 117 C N 5.601 124.979 119.300 0.129 0.000 2.642 117 C HA -0.086 4.375 4.460 0.001 0.000 0.420 117 C C 1.812 176.921 174.990 0.199 0.000 1.349 117 C CA -0.394 58.755 59.018 0.219 0.000 1.821 117 C CB -0.152 27.705 27.740 0.196 0.000 2.637 117 C HN 0.966 nan 8.230 nan 0.000 0.605 118 W N 2.713 124.098 121.300 0.142 0.000 2.290 118 W HA -0.296 4.364 4.660 0.001 0.000 0.323 118 W C 2.088 178.576 176.519 -0.051 0.000 1.260 118 W CA 2.489 59.795 57.345 -0.065 0.000 1.266 118 W CB -0.519 28.952 29.460 0.018 0.000 1.149 118 W HN 1.008 nan 8.180 nan 0.000 0.482 119 Y N 0.676 120.981 120.300 0.009 0.000 2.333 119 Y HA -0.133 4.418 4.550 0.001 0.000 0.290 119 Y C 2.225 178.039 175.900 -0.144 0.000 1.144 119 Y CA 1.575 59.600 58.100 -0.126 0.000 1.228 119 Y CB -1.424 37.041 38.460 0.007 0.000 0.985 119 Y HN -0.033 nan 8.280 nan 0.000 0.542 120 Q N 1.427 120.688 119.800 -0.899 0.000 2.435 120 Q HA -0.014 4.326 4.340 0.001 0.000 0.207 120 Q C 0.232 176.005 176.000 -0.379 0.000 0.956 120 Q CA 0.554 55.931 55.803 -0.709 0.000 0.917 120 Q CB -0.030 28.341 28.738 -0.612 0.000 0.997 120 Q HN 0.527 nan 8.270 nan 0.000 0.497 121 K N 2.138 122.308 120.400 -0.385 0.000 2.416 121 K HA 0.097 4.418 4.320 0.001 0.000 0.283 121 K C -2.422 173.977 176.600 -0.336 0.000 1.037 121 K CA -1.685 54.389 56.287 -0.354 0.000 0.995 121 K CB 0.610 32.788 32.500 -0.537 0.000 0.938 121 K HN -0.168 nan 8.250 nan 0.000 0.475 122 P HA -0.051 nan 4.420 nan 0.000 0.261 122 P C 0.303 177.485 177.300 -0.196 0.000 1.183 122 P CA 0.918 63.913 63.100 -0.175 0.000 0.761 122 P CB 0.727 32.356 31.700 -0.118 0.000 0.785 123 G N 1.242 109.940 108.800 -0.169 0.000 2.258 123 G HA2 -0.284 3.676 3.960 0.001 0.000 0.233 123 G HA3 -0.284 3.676 3.960 0.001 0.000 0.233 123 G C 0.877 175.657 174.900 -0.201 0.000 1.006 123 G CA 0.260 45.266 45.100 -0.157 0.000 0.620 123 G HN 0.396 nan 8.290 nan 0.000 0.511 124 V N 1.207 120.930 119.914 -0.318 0.000 2.326 124 V HA 0.479 4.600 4.120 0.001 0.000 0.237 124 V C 2.675 178.646 176.094 -0.205 0.000 1.044 124 V CA 2.370 64.438 62.300 -0.387 0.000 1.035 124 V CB -1.124 30.203 31.823 -0.827 0.000 0.675 124 V HN 2.051 nan 8.190 nan 0.000 0.470 125 G N 0.348 109.045 108.800 -0.173 0.000 2.594 125 G HA2 -0.340 3.621 3.960 0.001 0.000 0.297 125 G HA3 -0.340 3.621 3.960 0.001 0.000 0.297 125 G C 0.713 175.647 174.900 0.056 0.000 1.273 125 G CA 0.621 45.712 45.100 -0.015 0.000 0.974 125 G HN 0.413 nan 8.290 nan 0.000 0.552 126 L N 1.135 122.395 121.223 0.061 0.000 2.447 126 L HA -0.051 4.290 4.340 0.001 0.000 0.225 126 L C 2.225 179.130 176.870 0.058 0.000 1.148 126 L CA 1.387 56.262 54.840 0.058 0.000 0.808 126 L CB -0.514 41.568 42.059 0.038 0.000 0.928 126 L HN 0.452 nan 8.230 nan 0.000 0.448 127 D N 0.624 121.048 120.400 0.040 0.000 2.309 127 D HA -0.120 4.520 4.640 0.001 0.000 0.212 127 D C 2.160 178.534 176.300 0.124 0.000 0.968 127 D CA 1.127 55.162 54.000 0.059 0.000 0.882 127 D CB 0.184 41.002 40.800 0.031 0.000 0.918 127 D HN 0.344 nan 8.370 nan 0.000 0.503 128 A N 0.714 123.620 122.820 0.143 0.000 2.125 128 A HA -0.130 4.191 4.320 0.001 0.000 0.219 128 A C 2.253 179.986 177.584 0.248 0.000 1.156 128 A CA 0.502 52.717 52.037 0.297 0.000 0.671 128 A CB -0.583 18.625 19.000 0.347 0.000 0.794 128 A HN 0.213 nan 8.150 nan 0.000 0.459 129 I N -0.458 120.207 120.570 0.159 0.000 2.286 129 I HA -0.248 3.922 4.170 0.001 0.000 0.248 129 I C 2.392 178.599 176.117 0.151 0.000 1.115 129 I CA 1.703 63.086 61.300 0.138 0.000 1.392 129 I CB -0.320 37.735 38.000 0.091 0.000 1.065 129 I HN 0.449 nan 8.210 nan 0.000 0.418 130 N N 0.766 119.546 118.700 0.134 0.000 2.207 130 N HA -0.177 4.564 4.740 0.001 0.000 0.182 130 N C 1.473 177.061 175.510 0.129 0.000 1.020 130 N CA 1.269 54.387 53.050 0.113 0.000 0.858 130 N CB 0.034 38.576 38.487 0.091 0.000 0.991 130 N HN 0.160 nan 8.380 nan 0.000 0.427 131 D N 0.388 120.897 120.400 0.182 0.000 2.092 131 D HA -0.177 4.464 4.640 0.001 0.000 0.193 131 D C 1.829 178.215 176.300 0.144 0.000 0.994 131 D CA 1.500 55.609 54.000 0.182 0.000 0.828 131 D CB -0.683 40.316 40.800 0.331 0.000 0.963 131 D HN 0.415 nan 8.370 nan 0.000 0.450 132 A N 1.144 124.091 122.820 0.212 0.000 1.892 132 A HA -0.267 4.053 4.320 0.001 0.000 0.218 132 A C 2.000 179.732 177.584 0.248 0.000 1.188 132 A CA 1.996 54.216 52.037 0.304 0.000 0.631 132 A CB -1.113 18.111 19.000 0.372 0.000 0.822 132 A HN 0.305 nan 8.150 nan 0.000 0.447 133 N N -0.487 118.307 118.700 0.157 0.000 2.205 133 N HA -0.106 4.635 4.740 0.001 0.000 0.186 133 N C 1.640 177.089 175.510 -0.103 0.000 1.015 133 N CA 1.163 54.202 53.050 -0.019 0.000 0.862 133 N CB -0.258 38.253 38.487 0.040 0.000 0.986 133 N HN 0.470 nan 8.380 nan 0.000 0.429 134 L N 0.725 121.934 121.223 -0.023 0.000 2.027 134 L HA -0.134 4.206 4.340 0.001 0.000 0.206 134 L C 2.102 178.932 176.870 -0.066 0.000 1.074 134 L CA 0.828 55.648 54.840 -0.033 0.000 0.745 134 L CB -0.365 41.696 42.059 0.003 0.000 0.898 134 L HN 0.218 nan 8.230 nan 0.000 0.433 135 L N -0.359 120.835 121.223 -0.049 0.000 2.081 135 L HA -0.277 4.064 4.340 0.001 0.000 0.212 135 L C 2.604 179.387 176.870 -0.146 0.000 1.080 135 L CA 1.456 56.267 54.840 -0.049 0.000 0.754 135 L CB -0.549 41.531 42.059 0.034 0.000 0.893 135 L HN 0.382 nan 8.230 nan 0.000 0.433 136 E N 0.306 120.302 120.200 -0.342 0.000 2.077 136 E HA -0.245 4.106 4.350 0.001 0.000 0.193 136 E C 2.242 178.727 176.600 -0.192 0.000 0.989 136 E CA 1.175 57.266 56.400 -0.514 0.000 0.800 136 E CB 0.013 29.045 29.700 -1.112 0.000 0.746 136 E HN 0.469 nan 8.360 nan 0.000 0.452 137 A N 0.569 123.321 122.820 -0.114 0.000 1.902 137 A HA -0.200 4.120 4.320 0.001 0.000 0.217 137 A C 2.459 180.043 177.584 -0.000 0.000 1.181 137 A CA 1.429 53.475 52.037 0.015 0.000 0.623 137 A CB -0.931 18.061 19.000 -0.013 0.000 0.818 137 A HN 0.530 nan 8.150 nan 0.000 0.443 138 C N -0.554 118.709 119.300 -0.063 0.000 2.410 138 C HA -0.096 4.364 4.460 0.001 0.000 0.281 138 C C 2.491 177.398 174.990 -0.139 0.000 1.318 138 C CA 0.807 59.782 59.018 -0.071 0.000 1.776 138 C CB -1.531 26.170 27.740 -0.066 0.000 1.942 138 C HN 0.624 nan 8.230 nan 0.000 0.508 139 I N -0.228 120.183 120.570 -0.266 0.000 2.127 139 I HA -0.263 3.907 4.170 0.001 0.000 0.241 139 I C 2.148 177.915 176.117 -0.583 0.000 1.075 139 I CA 2.007 62.986 61.300 -0.536 0.000 1.334 139 I CB -0.506 36.961 38.000 -0.888 0.000 1.040 139 I HN 0.312 nan 8.210 nan 0.000 0.405 140 Y N 0.270 120.490 120.300 -0.134 0.000 2.516 140 Y HA -0.003 4.548 4.550 0.001 0.000 0.291 140 Y C 2.523 178.423 175.900 -0.001 0.000 1.131 140 Y CA 0.491 58.549 58.100 -0.070 0.000 1.281 140 Y CB -0.433 37.993 38.460 -0.056 0.000 1.013 140 Y HN 0.014 nan 8.280 nan 0.000 0.554 141 R N -0.300 120.242 120.500 0.070 0.000 2.119 141 R HA -0.020 4.321 4.340 0.001 0.000 0.222 141 R C 1.909 178.256 176.300 0.080 0.000 1.088 141 R CA 0.901 57.044 56.100 0.073 0.000 0.984 141 R CB -0.310 30.011 30.300 0.036 0.000 0.884 141 R HN 0.377 nan 8.270 nan 0.000 0.447 142 L N 0.525 121.765 121.223 0.029 0.000 2.072 142 L HA -0.113 4.228 4.340 0.001 0.000 0.205 142 L C 2.322 179.275 176.870 0.138 0.000 1.079 142 L CA 0.960 55.843 54.840 0.072 0.000 0.752 142 L CB -0.347 41.672 42.059 -0.065 0.000 0.906 142 L HN 0.172 nan 8.230 nan 0.000 0.436 143 L N 0.119 121.385 121.223 0.072 0.000 2.191 143 L HA -0.237 4.104 4.340 0.001 0.000 0.212 143 L C 2.609 179.701 176.870 0.370 0.000 1.103 143 L CA 1.277 56.239 54.840 0.202 0.000 0.769 143 L CB -0.358 41.789 42.059 0.146 0.000 0.908 143 L HN 0.274 nan 8.230 nan 0.000 0.438 144 K N 0.587 121.165 120.400 0.297 0.000 2.098 144 K HA -0.078 4.243 4.320 0.001 0.000 0.203 144 K C 2.051 178.677 176.600 0.043 0.000 1.051 144 K CA 0.827 57.217 56.287 0.173 0.000 0.957 144 K CB 0.005 32.613 32.500 0.181 0.000 0.738 144 K HN 0.156 nan 8.250 nan 0.000 0.447 145 L N -0.028 121.267 121.223 0.119 0.000 2.201 145 L HA -0.137 4.204 4.340 0.001 0.000 0.212 145 L C 1.453 178.302 176.870 -0.035 0.000 1.105 145 L CA 1.058 55.922 54.840 0.041 0.000 0.775 145 L CB -0.125 41.989 42.059 0.093 0.000 0.913 145 L HN 0.277 nan 8.230 nan 0.000 0.440 146 Y N -3.020 117.278 120.300 -0.003 0.000 2.638 146 Y HA 0.088 4.639 4.550 0.001 0.000 0.275 146 Y C 1.993 177.887 175.900 -0.009 0.000 1.122 146 Y CA -0.240 57.867 58.100 0.011 0.000 1.266 146 Y CB 0.012 38.509 38.460 0.061 0.000 1.317 146 Y HN 0.005 nan 8.280 nan 0.000 0.501 147 C N 0.309 119.710 119.300 0.169 0.000 3.000 147 C HA 0.282 4.743 4.460 0.001 0.000 0.286 147 C C 2.369 177.201 174.990 -0.263 0.000 1.343 147 C CA -0.635 58.425 59.018 0.070 0.000 1.742 147 C CB -0.447 27.488 27.740 0.325 0.000 2.200 147 C HN 0.314 nan 8.230 nan 0.000 0.621 148 R N 2.372 122.589 120.500 -0.472 0.000 2.119 148 R HA -0.149 4.192 4.340 0.001 0.000 0.246 148 R C 1.529 177.429 176.300 -0.667 0.000 1.146 148 R CA 1.737 57.268 56.100 -0.948 0.000 0.962 148 R CB -0.218 29.795 30.300 -0.478 0.000 0.863 148 R HN 0.654 nan 8.270 nan 0.000 0.442 149 E N -0.032 119.961 120.200 -0.346 0.000 2.474 149 E HA 0.005 4.356 4.350 0.001 0.000 0.194 149 E C 0.113 176.594 176.600 -0.199 0.000 1.041 149 E CA -0.210 56.057 56.400 -0.222 0.000 0.874 149 E CB 0.238 29.849 29.700 -0.150 0.000 0.914 149 E HN 0.188 nan 8.360 nan 0.000 0.498 150 Q N 1.453 121.089 119.800 -0.275 0.000 2.392 150 Q HA 0.030 4.370 4.340 0.001 0.000 0.262 150 Q C -1.445 174.342 176.000 -0.355 0.000 1.003 150 Q CA -1.536 54.013 55.803 -0.424 0.000 0.888 150 Q CB 0.201 28.367 28.738 -0.954 0.000 1.260 150 Q HN 0.049 nan 8.270 nan 0.000 0.435 151 P HA -0.110 nan 4.420 nan 0.000 0.230 151 P C 0.345 177.644 177.300 -0.001 0.000 1.158 151 P CA 1.172 64.225 63.100 -0.077 0.000 0.769 151 P CB 0.055 31.764 31.700 0.014 0.000 0.807 152 Y N -4.426 115.958 120.300 0.139 0.000 2.485 152 Y HA 0.270 4.820 4.550 0.001 0.000 0.260 152 Y C 2.083 178.048 175.900 0.109 0.000 1.173 152 Y CA -1.738 56.432 58.100 0.117 0.000 1.252 152 Y CB -1.600 36.959 38.460 0.166 0.000 1.123 152 Y HN -0.258 nan 8.280 nan 0.000 0.524 153 Y N 1.687 121.947 120.300 -0.068 0.000 2.069 153 Y HA -0.303 4.247 4.550 0.001 0.000 0.278 153 Y C 2.118 178.062 175.900 0.073 0.000 1.175 153 Y CA 2.040 60.152 58.100 0.021 0.000 1.134 153 Y CB -0.617 37.813 38.460 -0.050 0.000 0.965 153 Y HN 0.341 nan 8.280 nan 0.000 0.498 154 L N 0.926 122.093 121.223 -0.094 0.000 2.141 154 L HA -0.163 4.177 4.340 0.001 0.000 0.209 154 L C 1.919 178.691 176.870 -0.162 0.000 1.094 154 L CA 1.669 56.394 54.840 -0.192 0.000 0.763 154 L CB -1.030 40.984 42.059 -0.076 0.000 0.908 154 L HN 0.221 nan 8.230 nan 0.000 0.437 155 N N -0.285 118.315 118.700 -0.166 0.000 2.084 155 N HA -0.172 4.569 4.740 0.001 0.000 0.190 155 N C 1.889 177.172 175.510 -0.378 0.000 1.030 155 N CA 1.794 54.574 53.050 -0.451 0.000 0.849 155 N CB -0.326 37.686 38.487 -0.793 0.000 1.012 155 N HN 0.380 nan 8.380 nan 0.000 0.423 156 L N 0.847 122.012 121.223 -0.096 0.000 2.017 156 L HA -0.101 4.240 4.340 0.001 0.000 0.208 156 L C 2.329 179.358 176.870 0.264 0.000 1.073 156 L CA 0.866 55.795 54.840 0.148 0.000 0.745 156 L CB -0.457 41.786 42.059 0.308 0.000 0.894 156 L HN 0.104 nan 8.230 nan 0.000 0.432 157 I N -0.099 120.533 120.570 0.102 0.000 2.118 157 I HA -0.343 3.828 4.170 0.001 0.000 0.241 157 I C 2.568 178.808 176.117 0.205 0.000 1.070 157 I CA 1.604 63.004 61.300 0.166 0.000 1.327 157 I CB -0.307 37.623 38.000 -0.116 0.000 1.034 157 I HN 0.341 nan 8.210 nan 0.000 0.405 158 E N 0.287 120.522 120.200 0.058 0.000 2.077 158 E HA -0.256 4.095 4.350 0.001 0.000 0.193 158 E C 2.121 178.805 176.600 0.140 0.000 0.989 158 E CA 1.088 57.528 56.400 0.067 0.000 0.800 158 E CB -0.200 29.496 29.700 -0.006 0.000 0.746 158 E HN 0.303 nan 8.360 nan 0.000 0.452 159 L N 0.470 121.757 121.223 0.108 0.000 2.012 159 L HA -0.195 4.145 4.340 0.001 0.000 0.210 159 L C 2.044 179.002 176.870 0.146 0.000 1.073 159 L CA 1.739 56.657 54.840 0.131 0.000 0.748 159 L CB -0.561 41.512 42.059 0.024 0.000 0.891 159 L HN -0.000 nan 8.230 nan 0.000 0.431 160 F N -0.714 119.367 119.950 0.218 0.000 2.102 160 F HA -0.203 4.325 4.527 0.001 0.000 0.298 160 F C 2.301 178.300 175.800 0.332 0.000 1.105 160 F CA 1.644 59.795 58.000 0.252 0.000 1.239 160 F CB -0.589 38.497 39.000 0.143 0.000 0.991 160 F HN 0.018 nan 8.300 nan 0.000 0.474 161 L N -0.387 121.130 121.223 0.489 0.000 2.012 161 L HA -0.272 4.068 4.340 0.001 0.000 0.210 161 L C 2.531 179.576 176.870 0.292 0.000 1.073 161 L CA 1.841 56.886 54.840 0.343 0.000 0.748 161 L CB -0.794 41.367 42.059 0.169 0.000 0.891 161 L HN 0.219 nan 8.230 nan 0.000 0.431 162 Q N -0.251 119.704 119.800 0.258 0.000 2.119 162 Q HA -0.164 4.177 4.340 0.001 0.000 0.201 162 Q C 2.145 178.272 176.000 0.212 0.000 0.972 162 Q CA 1.930 57.867 55.803 0.224 0.000 0.847 162 Q CB 0.045 28.910 28.738 0.212 0.000 0.903 162 Q HN 0.344 nan 8.270 nan 0.000 0.433 163 S N 0.114 116.022 115.700 0.347 0.000 2.399 163 S HA -0.106 4.365 4.470 0.001 0.000 0.231 163 S C 2.001 176.831 174.600 0.384 0.000 1.022 163 S CA 1.115 59.572 58.200 0.428 0.000 0.983 163 S CB -0.152 63.366 63.200 0.531 0.000 0.803 163 S HN 0.395 nan 8.310 nan 0.000 0.480 164 S N 0.450 116.410 115.700 0.434 0.000 2.371 164 S HA -0.050 4.421 4.470 0.001 0.000 0.224 164 S C 1.609 176.406 174.600 0.327 0.000 1.029 164 S CA 0.876 59.377 58.200 0.503 0.000 0.978 164 S CB -0.448 63.062 63.200 0.516 0.000 0.833 164 S HN 0.625 nan 8.310 nan 0.000 0.466 165 Y N 2.919 123.316 120.300 0.161 0.000 2.128 165 Y HA -0.214 4.336 4.550 0.001 0.000 0.284 165 Y C 2.492 178.412 175.900 0.034 0.000 1.154 165 Y CA 1.678 59.827 58.100 0.082 0.000 1.149 165 Y CB -0.587 37.903 38.460 0.049 0.000 0.976 165 Y HN 0.176 nan 8.280 nan 0.000 0.505 166 Q N -0.587 119.150 119.800 -0.105 0.000 2.045 166 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 166 Q C 2.222 178.165 176.000 -0.094 0.000 0.991 166 Q CA 2.385 58.089 55.803 -0.165 0.000 0.851 166 Q CB -1.158 27.321 28.738 -0.431 0.000 0.911 166 Q HN 0.475 nan 8.270 nan 0.000 0.418 167 T N 1.443 115.939 114.554 -0.097 0.000 2.746 167 T HA -0.151 4.200 4.350 0.001 0.000 0.267 167 T C 1.796 176.313 174.700 -0.305 0.000 1.039 167 T CA 1.566 63.499 62.100 -0.277 0.000 1.142 167 T CB -0.144 68.299 68.868 -0.709 0.000 0.866 167 T HN 0.334 nan 8.240 nan 0.000 0.444 168 E N 0.228 120.304 120.200 -0.206 0.000 2.051 168 E HA -0.076 4.274 4.350 0.001 0.000 0.192 168 E C 2.154 178.622 176.600 -0.219 0.000 0.991 168 E CA 0.770 57.072 56.400 -0.165 0.000 0.799 168 E CB -0.096 29.582 29.700 -0.037 0.000 0.748 168 E HN 0.261 nan 8.360 nan 0.000 0.449 169 I N 0.402 120.770 120.570 -0.336 0.000 2.226 169 I HA -0.155 4.016 4.170 0.001 0.000 0.245 169 I C 2.394 178.352 176.117 -0.265 0.000 1.100 169 I CA 1.538 62.618 61.300 -0.366 0.000 1.374 169 I CB -1.501 36.170 38.000 -0.548 0.000 1.057 169 I HN 0.194 nan 8.210 nan 0.000 0.413 170 G N -0.085 108.612 108.800 -0.172 0.000 2.442 170 G HA2 -0.330 3.631 3.960 0.001 0.000 0.219 170 G HA3 -0.330 3.631 3.960 0.001 0.000 0.219 170 G C 1.565 176.395 174.900 -0.116 0.000 1.141 170 G CA 0.901 45.949 45.100 -0.087 0.000 0.763 170 G HN 0.360 nan 8.290 nan 0.000 0.554 171 Q N 0.580 120.290 119.800 -0.151 0.000 2.084 171 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 171 Q C 2.563 178.502 176.000 -0.102 0.000 0.978 171 Q CA 2.195 57.916 55.803 -0.137 0.000 0.844 171 Q CB -0.837 27.798 28.738 -0.172 0.000 0.898 171 Q HN 0.388 nan 8.270 nan 0.000 0.426 172 T N 0.986 115.474 114.554 -0.111 0.000 2.708 172 T HA -0.148 4.203 4.350 0.001 0.000 0.266 172 T C 1.586 176.242 174.700 -0.073 0.000 1.037 172 T CA 1.219 63.268 62.100 -0.086 0.000 1.146 172 T CB -0.438 68.371 68.868 -0.099 0.000 0.865 172 T HN 0.178 nan 8.240 nan 0.000 0.435 173 L N 1.655 122.819 121.223 -0.098 0.000 2.013 173 L HA -0.131 4.209 4.340 0.001 0.000 0.212 173 L C 2.193 179.044 176.870 -0.032 0.000 1.073 173 L CA 1.833 56.628 54.840 -0.076 0.000 0.753 173 L CB -0.836 41.157 42.059 -0.110 0.000 0.890 173 L HN 0.171 nan 8.230 nan 0.000 0.432 174 D N -1.175 119.202 120.400 -0.038 0.000 2.144 174 D HA -0.172 4.469 4.640 0.001 0.000 0.199 174 D C 2.254 178.561 176.300 0.010 0.000 0.984 174 D CA 1.129 55.121 54.000 -0.015 0.000 0.834 174 D CB -0.029 40.748 40.800 -0.037 0.000 0.955 174 D HN 0.361 nan 8.370 nan 0.000 0.465 175 L N -0.251 120.967 121.223 -0.008 0.000 2.217 175 L HA -0.059 4.282 4.340 0.001 0.000 0.211 175 L C 2.421 179.302 176.870 0.020 0.000 1.107 175 L CA 0.384 55.225 54.840 0.003 0.000 0.783 175 L CB -0.171 41.879 42.059 -0.016 0.000 0.919 175 L HN 0.125 nan 8.230 nan 0.000 0.442 176 L N -1.162 120.070 121.223 0.015 0.000 2.179 176 L HA -0.107 4.234 4.340 0.001 0.000 0.208 176 L C 2.508 179.413 176.870 0.058 0.000 1.096 176 L CA 0.993 55.847 54.840 0.023 0.000 0.779 176 L CB -0.566 41.496 42.059 0.005 0.000 0.922 176 L HN 0.210 nan 8.230 nan 0.000 0.443 177 T N -0.273 114.336 114.554 0.092 0.000 2.698 177 T HA 0.026 4.377 4.350 0.001 0.000 0.260 177 T C 1.000 175.873 174.700 0.288 0.000 1.044 177 T CA 1.186 63.398 62.100 0.187 0.000 1.149 177 T CB -0.065 68.930 68.868 0.212 0.000 0.864 177 T HN 0.297 nan 8.240 nan 0.000 0.419 178 A N 2.654 125.639 122.820 0.275 0.000 3.056 178 A HA 0.593 4.914 4.320 0.001 0.000 0.328 178 A C -2.647 175.025 177.584 0.146 0.000 1.233 178 A CA -1.525 50.700 52.037 0.313 0.000 0.965 178 A CB -0.001 19.224 19.000 0.375 0.000 1.123 178 A HN 0.210 nan 8.150 nan 0.000 0.502 179 P HA 0.035 nan 4.420 nan 0.000 0.268 179 P C -0.212 177.112 177.300 0.040 0.000 1.208 179 P CA 0.136 63.265 63.100 0.048 0.000 0.777 179 P CB 0.406 32.124 31.700 0.030 0.000 0.875 180 Q N 1.602 121.416 119.800 0.024 0.000 2.409 180 Q HA 0.338 4.679 4.340 0.001 0.000 0.240 180 Q C 0.695 176.700 176.000 0.009 0.000 1.226 180 Q CA 0.485 56.297 55.803 0.015 0.000 0.895 180 Q CB -0.651 28.092 28.738 0.008 0.000 1.491 180 Q HN 0.830 nan 8.270 nan 0.000 0.509 181 G N 2.855 111.660 108.800 0.008 0.000 2.186 181 G HA2 -0.146 3.815 3.960 0.001 0.000 0.130 181 G HA3 -0.146 3.815 3.960 0.001 0.000 0.130 181 G C -0.503 174.396 174.900 -0.001 0.000 1.031 181 G CA -0.858 44.243 45.100 0.000 0.000 0.697 181 G HN 0.542 nan 8.290 nan 0.000 0.494 182 N N 0.410 119.111 118.700 0.002 0.000 2.685 182 N HA 0.245 4.986 4.740 0.001 0.000 0.252 182 N C 0.322 175.816 175.510 -0.026 0.000 1.261 182 N CA -0.307 52.736 53.050 -0.011 0.000 0.768 182 N CB 1.741 40.224 38.487 -0.007 0.000 1.304 182 N HN 0.097 nan 8.380 nan 0.000 0.536 183 V N 0.559 120.456 119.914 -0.028 0.000 2.159 183 V HA 0.022 4.142 4.120 0.001 0.000 0.296 183 V C 0.759 176.796 176.094 -0.095 0.000 1.762 183 V CA 0.049 62.328 62.300 -0.035 0.000 1.708 183 V CB -0.791 31.035 31.823 0.005 0.000 1.484 183 V HN 0.348 nan 8.190 nan 0.000 0.512 184 D N 1.692 121.989 120.400 -0.173 0.000 2.558 184 D HA 0.174 4.814 4.640 0.001 0.000 0.221 184 D C 1.156 177.218 176.300 -0.396 0.000 1.143 184 D CA -0.143 53.744 54.000 -0.188 0.000 1.010 184 D CB 0.664 41.384 40.800 -0.133 0.000 1.068 184 D HN 0.406 nan 8.370 nan 0.000 0.511 185 L N 1.825 122.856 121.223 -0.320 0.000 2.642 185 L HA -0.111 4.229 4.340 0.001 0.000 0.236 185 L C 2.019 178.748 176.870 -0.235 0.000 1.169 185 L CA 0.074 54.676 54.840 -0.398 0.000 0.851 185 L CB -0.087 41.983 42.059 0.018 0.000 0.968 185 L HN 0.229 nan 8.230 nan 0.000 0.453 186 V N 0.130 119.940 119.914 -0.174 0.000 2.719 186 V HA -0.174 3.946 4.120 0.001 0.000 0.252 186 V C 2.346 178.401 176.094 -0.064 0.000 1.065 186 V CA 1.474 63.711 62.300 -0.104 0.000 1.086 186 V CB -0.626 31.158 31.823 -0.065 0.000 0.700 186 V HN 0.639 nan 8.190 nan 0.000 0.467 187 R N -1.092 119.360 120.500 -0.079 0.000 2.317 187 R HA 0.124 4.464 4.340 0.001 0.000 0.208 187 R C 0.528 176.982 176.300 0.256 0.000 0.914 187 R CA 0.038 56.172 56.100 0.056 0.000 1.060 187 R CB -0.233 30.102 30.300 0.058 0.000 1.015 187 R HN 0.317 nan 8.270 nan 0.000 0.498 188 F N 3.969 123.944 119.950 0.041 0.000 2.668 188 F HA 0.092 4.620 4.527 0.001 0.000 0.365 188 F C 1.230 177.040 175.800 0.017 0.000 1.165 188 F CA -0.850 57.182 58.000 0.054 0.000 1.344 188 F CB -1.143 37.893 39.000 0.060 0.000 1.658 188 F HN 0.031 nan 8.300 nan 0.000 0.620 189 T N -3.219 111.453 114.554 0.197 0.000 2.793 189 T HA 0.149 4.500 4.350 0.001 0.000 0.299 189 T C 1.395 176.149 174.700 0.090 0.000 1.038 189 T CA -0.237 61.922 62.100 0.098 0.000 0.948 189 T CB 1.332 70.244 68.868 0.073 0.000 1.231 189 T HN 0.263 nan 8.240 nan 0.000 0.538 190 E N 0.246 120.479 120.200 0.055 0.000 2.014 190 E HA -0.027 4.323 4.350 0.001 0.000 0.190 190 E C 2.224 178.908 176.600 0.141 0.000 0.980 190 E CA 1.244 57.683 56.400 0.065 0.000 0.807 190 E CB -0.322 29.396 29.700 0.031 0.000 0.770 190 E HN 0.726 nan 8.360 nan 0.000 0.451 191 K N -0.023 120.444 120.400 0.111 0.000 2.113 191 K HA -0.252 4.068 4.320 0.001 0.000 0.208 191 K C 2.294 178.973 176.600 0.132 0.000 1.047 191 K CA 1.573 57.931 56.287 0.118 0.000 0.928 191 K CB -0.134 32.416 32.500 0.084 0.000 0.716 191 K HN -0.067 nan 8.250 nan 0.000 0.446 192 R N 0.148 120.725 120.500 0.128 0.000 2.096 192 R HA -0.176 4.165 4.340 0.001 0.000 0.235 192 R C 2.049 178.429 176.300 0.133 0.000 1.127 192 R CA 1.691 57.862 56.100 0.118 0.000 0.968 192 R CB -1.026 29.350 30.300 0.127 0.000 0.861 192 R HN 0.436 nan 8.270 nan 0.000 0.440 193 Y N 0.888 121.222 120.300 0.057 0.000 2.242 193 Y HA -0.085 4.465 4.550 0.001 0.000 0.291 193 Y C 1.476 177.427 175.900 0.086 0.000 1.137 193 Y CA 1.828 59.959 58.100 0.052 0.000 1.181 193 Y CB 0.111 38.600 38.460 0.048 0.000 0.989 193 Y HN 0.027 nan 8.280 nan 0.000 0.527 194 K N -0.722 119.807 120.400 0.215 0.000 2.155 194 K HA -0.068 4.252 4.320 0.001 0.000 0.203 194 K C 2.234 178.885 176.600 0.085 0.000 1.052 194 K CA 1.200 57.574 56.287 0.146 0.000 0.948 194 K CB -0.097 32.530 32.500 0.212 0.000 0.728 194 K HN 0.175 nan 8.250 nan 0.000 0.448 195 S N 1.329 117.094 115.700 0.108 0.000 2.387 195 S HA 0.013 4.484 4.470 0.001 0.000 0.226 195 S C 1.934 176.635 174.600 0.169 0.000 1.026 195 S CA 0.689 58.995 58.200 0.177 0.000 0.972 195 S CB -0.058 63.214 63.200 0.121 0.000 0.814 195 S HN 0.192 nan 8.310 nan 0.000 0.477 196 I N 1.006 121.588 120.570 0.021 0.000 2.252 196 I HA -0.127 4.043 4.170 0.001 0.000 0.245 196 I C 2.085 178.181 176.117 -0.035 0.000 1.102 196 I CA 0.944 62.228 61.300 -0.028 0.000 1.385 196 I CB -0.342 37.596 38.000 -0.104 0.000 1.064 196 I HN 0.155 nan 8.210 nan 0.000 0.414 197 V N 0.912 120.740 119.914 -0.144 0.000 2.358 197 V HA -0.282 3.839 4.120 0.001 0.000 0.246 197 V C 2.504 178.622 176.094 0.041 0.000 1.047 197 V CA 1.721 63.959 62.300 -0.103 0.000 1.035 197 V CB -0.682 31.015 31.823 -0.210 0.000 0.658 197 V HN 0.398 nan 8.190 nan 0.000 0.452 198 K N -0.647 119.789 120.400 0.060 0.000 1.991 198 K HA -0.223 4.098 4.320 0.001 0.000 0.212 198 K C 2.227 178.828 176.600 0.001 0.000 1.049 198 K CA 2.250 58.553 56.287 0.027 0.000 0.932 198 K CB -0.307 32.172 32.500 -0.035 0.000 0.717 198 K HN 0.492 nan 8.250 nan 0.000 0.441 199 Y N 0.563 120.890 120.300 0.045 0.000 2.206 199 Y HA -0.060 4.491 4.550 0.001 0.000 0.292 199 Y C 2.417 178.328 175.900 0.019 0.000 1.123 199 Y CA 1.306 59.412 58.100 0.010 0.000 1.142 199 Y CB -0.184 38.227 38.460 -0.082 0.000 1.006 199 Y HN 0.036 nan 8.280 nan 0.000 0.518 200 K N -0.843 119.646 120.400 0.148 0.000 2.211 200 K HA -0.096 4.225 4.320 0.001 0.000 0.203 200 K C 0.909 177.606 176.600 0.163 0.000 1.050 200 K CA 1.794 58.109 56.287 0.046 0.000 0.945 200 K CB 0.082 32.574 32.500 -0.013 0.000 0.732 200 K HN 0.306 nan 8.250 nan 0.000 0.451 201 T N -1.191 113.500 114.554 0.228 0.000 3.280 201 T HA 0.187 4.537 4.350 0.001 0.000 0.256 201 T C 1.591 176.435 174.700 0.239 0.000 0.995 201 T CA 0.273 62.544 62.100 0.284 0.000 1.144 201 T CB -0.186 68.826 68.868 0.240 0.000 1.140 201 T HN 0.184 nan 8.240 nan 0.000 0.423 202 A N 1.359 124.335 122.820 0.261 0.000 1.903 202 A HA -0.115 4.206 4.320 0.001 0.000 0.219 202 A C 1.948 179.711 177.584 0.298 0.000 1.191 202 A CA 1.888 54.107 52.037 0.303 0.000 0.638 202 A CB -1.116 17.988 19.000 0.174 0.000 0.823 202 A HN 0.438 nan 8.150 nan 0.000 0.451 203 F N -0.380 119.660 119.950 0.151 0.000 2.051 203 F HA -0.216 4.312 4.527 0.001 0.000 0.296 203 F C 2.390 178.327 175.800 0.228 0.000 1.122 203 F CA 2.339 60.455 58.000 0.192 0.000 1.201 203 F CB -0.530 38.551 39.000 0.136 0.000 0.978 203 F HN 0.478 nan 8.300 nan 0.000 0.472 204 Y N -0.886 119.653 120.300 0.399 0.000 2.395 204 Y HA 0.082 4.633 4.550 0.001 0.000 0.293 204 Y C 2.036 177.959 175.900 0.039 0.000 1.123 204 Y CA 1.033 59.286 58.100 0.255 0.000 1.227 204 Y CB -1.282 37.394 38.460 0.359 0.000 1.012 204 Y HN -0.039 nan 8.280 nan 0.000 0.552 205 S N -0.128 115.074 115.700 -0.830 0.000 2.395 205 S HA 0.056 4.527 4.470 0.001 0.000 0.225 205 S C 1.143 175.142 174.600 -1.002 0.000 1.027 205 S CA 1.374 58.936 58.200 -1.064 0.000 0.965 205 S CB -0.322 62.222 63.200 -1.094 0.000 0.812 205 S HN 0.520 nan 8.310 nan 0.000 0.482 206 F N -1.617 118.186 119.950 -0.244 0.000 2.549 206 F HA 0.316 4.843 4.527 0.001 0.000 0.275 206 F C 1.912 177.631 175.800 -0.134 0.000 0.990 206 F CA -0.379 57.522 58.000 -0.165 0.000 1.274 206 F CB -0.643 38.297 39.000 -0.100 0.000 1.064 206 F HN 0.065 nan 8.300 nan 0.000 0.715 207 Y N 1.381 121.613 120.300 -0.114 0.000 2.163 207 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 207 Y C 2.294 178.027 175.900 -0.278 0.000 1.136 207 Y CA 1.254 59.195 58.100 -0.266 0.000 1.147 207 Y CB -0.784 37.317 38.460 -0.598 0.000 0.987 207 Y HN 0.055 nan 8.280 nan 0.000 0.509 208 L N 1.291 122.198 121.223 -0.527 0.000 1.978 208 L HA -0.157 4.183 4.340 0.001 0.000 0.218 208 L C -0.808 175.807 176.870 -0.425 0.000 1.075 208 L CA 2.497 57.042 54.840 -0.492 0.000 0.767 208 L CB -1.996 39.937 42.059 -0.211 0.000 0.890 208 L HN 0.109 nan 8.230 nan 0.000 0.434 209 P HA -0.185 nan 4.420 nan 0.000 0.215 209 P C 2.003 179.161 177.300 -0.237 0.000 1.157 209 P CA 1.719 64.678 63.100 -0.235 0.000 0.874 209 P CB -0.156 31.406 31.700 -0.230 0.000 0.790 210 I N -0.706 119.704 120.570 -0.266 0.000 2.286 210 I HA -0.118 4.053 4.170 0.001 0.000 0.245 210 I C 2.290 178.233 176.117 -0.288 0.000 1.104 210 I CA 1.428 62.574 61.300 -0.257 0.000 1.397 210 I CB -1.996 35.861 38.000 -0.238 0.000 1.072 210 I HN -0.102 nan 8.210 nan 0.000 0.417 211 A N 1.213 123.766 122.820 -0.444 0.000 1.908 211 A HA -0.166 4.155 4.320 0.001 0.000 0.218 211 A C 2.588 180.079 177.584 -0.154 0.000 1.181 211 A CA 2.192 53.993 52.037 -0.393 0.000 0.627 211 A CB -0.779 17.659 19.000 -0.937 0.000 0.818 211 A HN 0.421 nan 8.150 nan 0.000 0.445 212 A N -0.203 122.523 122.820 -0.155 0.000 1.877 212 A HA 0.155 4.475 4.320 0.001 0.000 0.216 212 A C 2.508 180.069 177.584 -0.038 0.000 1.186 212 A CA 2.132 54.160 52.037 -0.014 0.000 0.620 212 A CB -1.044 17.922 19.000 -0.057 0.000 0.822 212 A HN 1.128 nan 8.150 nan 0.000 0.443 213 A N -0.844 121.921 122.820 -0.091 0.000 2.019 213 A HA -0.058 4.263 4.320 0.001 0.000 0.219 213 A C 2.217 179.769 177.584 -0.055 0.000 1.164 213 A CA 1.710 53.714 52.037 -0.055 0.000 0.644 213 A CB -0.507 18.457 19.000 -0.060 0.000 0.805 213 A HN 0.557 nan 8.150 nan 0.000 0.449 214 M N -2.105 117.421 119.600 -0.124 0.000 2.064 214 M HA -0.112 4.369 4.480 0.001 0.000 0.260 214 M C 2.085 178.344 176.300 -0.069 0.000 1.073 214 M CA 1.577 56.779 55.300 -0.164 0.000 1.124 214 M CB -0.600 31.782 32.600 -0.363 0.000 1.326 214 M HN 0.470 nan 8.290 nan 0.000 0.410 215 Y N 0.292 120.625 120.300 0.055 0.000 2.241 215 Y HA -0.203 4.347 4.550 0.001 0.000 0.286 215 Y C 2.258 178.043 175.900 -0.192 0.000 1.166 215 Y CA 1.397 59.516 58.100 0.031 0.000 1.203 215 Y CB -0.807 37.667 38.460 0.023 0.000 0.977 215 Y HN 0.271 nan 8.280 nan 0.000 0.529 216 M N -1.567 117.877 119.600 -0.259 0.000 2.492 216 M HA 0.002 4.483 4.480 0.001 0.000 0.262 216 M C 1.948 178.245 176.300 -0.005 0.000 1.090 216 M CA 1.084 56.042 55.300 -0.570 0.000 1.110 216 M CB 0.011 32.335 32.600 -0.459 0.000 1.407 216 M HN 0.212 nan 8.290 nan 0.000 0.470 217 A N -0.484 122.367 122.820 0.052 0.000 2.308 217 A HA 0.493 4.813 4.320 0.001 0.000 0.217 217 A C 1.642 179.277 177.584 0.085 0.000 1.216 217 A CA 0.654 52.732 52.037 0.069 0.000 0.864 217 A CB -0.327 18.668 19.000 -0.009 0.000 0.902 217 A HN 0.578 nan 8.150 nan 0.000 0.499 218 G N -0.476 108.408 108.800 0.140 0.000 2.195 218 G HA2 -0.206 3.754 3.960 0.001 0.000 0.246 218 G HA3 -0.206 3.754 3.960 0.001 0.000 0.246 218 G C 0.203 175.185 174.900 0.138 0.000 0.984 218 G CA 0.104 45.305 45.100 0.167 0.000 0.633 218 G HN 0.495 nan 8.290 nan 0.000 0.525 219 I N 2.918 123.533 120.570 0.075 0.000 2.293 219 I HA 0.219 4.389 4.170 0.001 0.000 0.299 219 I C 0.738 176.915 176.117 0.099 0.000 1.153 219 I CA 0.395 61.708 61.300 0.023 0.000 1.302 219 I CB 0.372 38.309 38.000 -0.105 0.000 1.460 219 I HN 0.291 nan 8.210 nan 0.000 0.552 220 D N 3.738 124.276 120.400 0.229 0.000 2.431 220 D HA 0.044 4.685 4.640 0.001 0.000 0.213 220 D C 0.813 177.326 176.300 0.355 0.000 1.130 220 D CA -0.220 54.013 54.000 0.389 0.000 0.834 220 D CB 0.412 41.490 40.800 0.463 0.000 0.985 220 D HN 0.397 nan 8.370 nan 0.000 0.504 221 G N 1.514 110.465 108.800 0.252 0.000 2.272 221 G HA2 -0.043 3.918 3.960 0.001 0.000 0.247 221 G HA3 -0.043 3.918 3.960 0.001 0.000 0.247 221 G C 0.690 175.745 174.900 0.258 0.000 1.272 221 G CA -0.232 44.987 45.100 0.199 0.000 0.921 221 G HN 0.207 nan 8.290 nan 0.000 0.495 222 E N 1.744 122.062 120.200 0.197 0.000 2.209 222 E HA -0.207 4.143 4.350 0.001 0.000 0.196 222 E C 2.119 178.810 176.600 0.151 0.000 0.993 222 E CA 1.315 57.822 56.400 0.179 0.000 0.819 222 E CB 0.130 29.905 29.700 0.125 0.000 0.745 222 E HN 0.474 nan 8.360 nan 0.000 0.477 223 K N 0.974 121.444 120.400 0.116 0.000 2.044 223 K HA -0.108 4.213 4.320 0.001 0.000 0.204 223 K C 1.746 178.391 176.600 0.074 0.000 1.049 223 K CA 1.652 57.989 56.287 0.084 0.000 0.945 223 K CB -0.016 32.525 32.500 0.068 0.000 0.724 223 K HN 0.082 nan 8.250 nan 0.000 0.440 224 E N -0.556 119.679 120.200 0.059 0.000 2.058 224 E HA -0.180 4.170 4.350 0.001 0.000 0.194 224 E C 2.077 178.653 176.600 -0.040 0.000 0.997 224 E CA 1.460 57.854 56.400 -0.009 0.000 0.801 224 E CB -0.166 29.489 29.700 -0.075 0.000 0.746 224 E HN 0.400 nan 8.360 nan 0.000 0.450 225 H N -0.502 118.590 119.070 0.037 0.000 2.421 225 H HA -0.030 4.526 4.556 0.001 0.000 0.298 225 H C 2.043 177.387 175.328 0.027 0.000 1.087 225 H CA 1.272 57.367 56.048 0.079 0.000 1.330 225 H CB -0.059 29.765 29.762 0.102 0.000 1.388 225 H HN 0.213 nan 8.280 nan 0.000 0.526 226 A N 1.391 124.273 122.820 0.104 0.000 1.933 226 A HA -0.175 4.145 4.320 0.001 0.000 0.218 226 A C 2.261 179.800 177.584 -0.076 0.000 1.175 226 A CA 1.413 53.446 52.037 -0.007 0.000 0.628 226 A CB -0.176 18.832 19.000 0.014 0.000 0.814 226 A HN 0.368 nan 8.150 nan 0.000 0.444 227 N N 0.489 119.170 118.700 -0.032 0.000 2.135 227 N HA -0.067 4.673 4.740 0.001 0.000 0.186 227 N C 1.944 177.390 175.510 -0.107 0.000 1.027 227 N CA 1.585 54.589 53.050 -0.076 0.000 0.849 227 N CB -0.659 37.875 38.487 0.078 0.000 1.002 227 N HN 0.430 nan 8.380 nan 0.000 0.425 228 A N 1.287 124.123 122.820 0.027 0.000 1.940 228 A HA -0.181 4.139 4.320 0.001 0.000 0.219 228 A C 2.196 179.856 177.584 0.127 0.000 1.176 228 A CA 1.712 53.859 52.037 0.184 0.000 0.631 228 A CB -0.469 18.691 19.000 0.268 0.000 0.814 228 A HN 0.335 nan 8.150 nan 0.000 0.446 229 K N 0.006 120.399 120.400 -0.012 0.000 2.057 229 K HA -0.154 4.167 4.320 0.001 0.000 0.206 229 K C 2.109 178.602 176.600 -0.179 0.000 1.050 229 K CA 1.760 57.927 56.287 -0.201 0.000 0.935 229 K CB -0.182 31.986 32.500 -0.552 0.000 0.715 229 K HN 0.423 nan 8.250 nan 0.000 0.439 230 K N 0.516 120.774 120.400 -0.237 0.000 2.097 230 K HA -0.126 4.195 4.320 0.001 0.000 0.206 230 K C 1.899 178.337 176.600 -0.269 0.000 1.049 230 K CA 1.578 57.682 56.287 -0.305 0.000 0.933 230 K CB -0.046 32.123 32.500 -0.553 0.000 0.717 230 K HN 0.194 nan 8.250 nan 0.000 0.442 231 I N 0.682 121.099 120.570 -0.254 0.000 2.235 231 I HA -0.255 3.916 4.170 0.001 0.000 0.241 231 I C 2.167 178.234 176.117 -0.083 0.000 1.085 231 I CA 0.832 61.998 61.300 -0.224 0.000 1.378 231 I CB -0.219 37.560 38.000 -0.368 0.000 1.076 231 I HN 0.120 nan 8.210 nan 0.000 0.415 232 L N 0.451 121.695 121.223 0.035 0.000 2.012 232 L HA -0.230 4.110 4.340 0.001 0.000 0.210 232 L C 2.554 179.415 176.870 -0.016 0.000 1.073 232 L CA 1.447 56.342 54.840 0.091 0.000 0.748 232 L CB -0.607 41.585 42.059 0.222 0.000 0.891 232 L HN 0.244 nan 8.230 nan 0.000 0.431 233 L N -0.750 120.457 121.223 -0.027 0.000 2.127 233 L HA -0.197 4.144 4.340 0.001 0.000 0.211 233 L C 2.736 179.581 176.870 -0.043 0.000 1.089 233 L CA 0.906 55.730 54.840 -0.027 0.000 0.757 233 L CB -0.542 41.494 42.059 -0.039 0.000 0.899 233 L HN 0.315 nan 8.230 nan 0.000 0.434 234 E N 0.156 120.321 120.200 -0.058 0.000 2.106 234 E HA -0.173 4.177 4.350 0.001 0.000 0.192 234 E C 2.266 178.857 176.600 -0.014 0.000 0.984 234 E CA 1.225 57.614 56.400 -0.018 0.000 0.806 234 E CB -0.031 29.617 29.700 -0.086 0.000 0.750 234 E HN 0.459 nan 8.360 nan 0.000 0.458 235 M N -0.690 118.844 119.600 -0.110 0.000 2.086 235 M HA -0.097 4.383 4.480 0.001 0.000 0.261 235 M C 2.337 178.368 176.300 -0.448 0.000 1.067 235 M CA 1.662 56.856 55.300 -0.177 0.000 1.116 235 M CB -0.650 31.806 32.600 -0.240 0.000 1.348 235 M HN 0.120 nan 8.290 nan 0.000 0.407 236 G N 0.136 108.486 108.800 -0.748 0.000 2.469 236 G HA2 -0.296 3.664 3.960 0.001 0.000 0.219 236 G HA3 -0.296 3.664 3.960 0.001 0.000 0.219 236 G C 1.298 176.163 174.900 -0.060 0.000 1.150 236 G CA 1.473 46.178 45.100 -0.659 0.000 0.763 236 G HN 0.586 nan 8.290 nan 0.000 0.561 237 E N -0.605 119.604 120.200 0.014 0.000 2.077 237 E HA -0.156 4.195 4.350 0.001 0.000 0.193 237 E C 2.079 178.766 176.600 0.145 0.000 0.989 237 E CA 0.987 57.455 56.400 0.114 0.000 0.800 237 E CB -0.322 29.470 29.700 0.153 0.000 0.746 237 E HN 0.383 nan 8.360 nan 0.000 0.452 238 F N 0.713 120.693 119.950 0.050 0.000 2.075 238 F HA -0.187 4.340 4.527 0.001 0.000 0.297 238 F C 1.940 177.740 175.800 -0.000 0.000 1.113 238 F CA 1.717 59.753 58.000 0.060 0.000 1.218 238 F CB -0.834 38.140 39.000 -0.043 0.000 0.984 238 F HN 0.166 nan 8.300 nan 0.000 0.472 239 F N 1.416 121.158 119.950 -0.348 0.000 2.115 239 F HA -0.319 4.208 4.527 0.001 0.000 0.300 239 F C 2.466 178.112 175.800 -0.257 0.000 1.092 239 F CA 2.386 60.186 58.000 -0.334 0.000 1.245 239 F CB -0.857 38.103 39.000 -0.067 0.000 0.995 239 F HN 0.174 nan 8.300 nan 0.000 0.481 240 Q N 0.797 120.511 119.800 -0.144 0.000 2.119 240 Q HA -0.100 4.241 4.340 0.001 0.000 0.201 240 Q C 2.094 177.963 176.000 -0.219 0.000 0.972 240 Q CA 2.104 57.802 55.803 -0.174 0.000 0.847 240 Q CB -0.492 28.273 28.738 0.045 0.000 0.903 240 Q HN 0.655 nan 8.270 nan 0.000 0.433 241 I N 0.042 120.453 120.570 -0.265 0.000 2.315 241 I HA -0.250 3.920 4.170 0.001 0.000 0.248 241 I C 2.412 178.227 176.117 -0.505 0.000 1.117 241 I CA 1.397 62.434 61.300 -0.438 0.000 1.404 241 I CB -0.320 37.220 38.000 -0.766 0.000 1.071 241 I HN 0.362 nan 8.210 nan 0.000 0.419 242 Q N 0.794 120.221 119.800 -0.623 0.000 2.297 242 Q HA -0.245 4.095 4.340 0.001 0.000 0.204 242 Q C 1.620 177.355 176.000 -0.441 0.000 0.962 242 Q CA 1.587 57.072 55.803 -0.530 0.000 0.879 242 Q CB 0.086 28.403 28.738 -0.702 0.000 0.947 242 Q HN 0.440 nan 8.270 nan 0.000 0.462 243 D N 0.128 120.225 120.400 -0.506 0.000 2.103 243 D HA -0.150 4.491 4.640 0.001 0.000 0.199 243 D C 1.147 177.305 176.300 -0.237 0.000 0.978 243 D CA 1.478 55.225 54.000 -0.421 0.000 0.829 243 D CB 0.086 40.562 40.800 -0.539 0.000 0.981 243 D HN 0.252 nan 8.370 nan 0.000 0.464 244 D N -0.711 119.584 120.400 -0.175 0.000 2.097 244 D HA -0.185 4.455 4.640 0.001 0.000 0.195 244 D C 1.718 177.958 176.300 -0.100 0.000 0.989 244 D CA 0.824 54.782 54.000 -0.071 0.000 0.827 244 D CB -0.678 40.155 40.800 0.055 0.000 0.966 244 D HN 0.331 nan 8.370 nan 0.000 0.456 245 Y N 1.470 121.581 120.300 -0.315 0.000 2.049 245 Y HA -0.187 4.363 4.550 0.001 0.000 0.277 245 Y C 2.256 178.035 175.900 -0.203 0.000 1.143 245 Y CA 1.502 59.392 58.100 -0.349 0.000 1.115 245 Y CB -0.526 37.247 38.460 -1.144 0.000 0.975 245 Y HN -0.102 nan 8.280 nan 0.000 0.487 246 L N 0.286 121.438 121.223 -0.119 0.000 2.261 246 L HA -0.250 4.091 4.340 0.001 0.000 0.216 246 L C 2.058 178.838 176.870 -0.152 0.000 1.114 246 L CA 1.712 56.496 54.840 -0.094 0.000 0.777 246 L CB -0.654 41.381 42.059 -0.041 0.000 0.910 246 L HN 0.370 nan 8.230 nan 0.000 0.440 247 D N -0.212 120.087 120.400 -0.168 0.000 2.149 247 D HA -0.229 4.412 4.640 0.001 0.000 0.198 247 D C 1.904 178.087 176.300 -0.195 0.000 0.990 247 D CA 1.161 55.074 54.000 -0.146 0.000 0.839 247 D CB 0.273 41.005 40.800 -0.114 0.000 0.948 247 D HN 0.166 nan 8.370 nan 0.000 0.460 248 L N -1.387 119.640 121.223 -0.327 0.000 2.488 248 L HA 0.260 4.601 4.340 0.001 0.000 0.186 248 L C 1.040 177.584 176.870 -0.543 0.000 1.124 248 L CA 0.901 55.451 54.840 -0.483 0.000 0.838 248 L CB -0.551 41.073 42.059 -0.725 0.000 1.107 248 L HN -0.058 nan 8.230 nan 0.000 0.494 249 F N 0.879 120.598 119.950 -0.386 0.000 2.769 249 F HA 0.359 4.887 4.527 0.001 0.000 0.304 249 F C 1.526 177.184 175.800 -0.237 0.000 1.158 249 F CA 0.055 57.827 58.000 -0.379 0.000 1.398 249 F CB -1.328 37.229 39.000 -0.737 0.000 1.094 249 F HN 0.138 nan 8.300 nan 0.000 0.553 250 G N -0.357 108.393 108.800 -0.083 0.000 2.525 250 G HA2 0.299 4.260 3.960 0.001 0.000 0.287 250 G HA3 0.299 4.260 3.960 0.001 0.000 0.287 250 G C -1.341 173.565 174.900 0.009 0.000 1.350 250 G CA -0.302 44.795 45.100 -0.004 0.000 1.039 250 G HN 0.158 nan 8.290 nan 0.000 0.513 251 D N -1.449 118.963 120.400 0.020 0.000 2.473 251 D HA 0.415 5.056 4.640 0.001 0.000 0.253 251 D C -1.827 174.479 176.300 0.010 0.000 1.233 251 D CA -1.804 52.208 54.000 0.020 0.000 0.908 251 D CB 2.162 42.984 40.800 0.037 0.000 1.170 251 D HN -0.051 nan 8.370 nan 0.000 0.558 252 P HA -0.189 nan 4.420 nan 0.000 0.218 252 P C 1.067 178.370 177.300 0.006 0.000 1.150 252 P CA 1.114 64.213 63.100 -0.002 0.000 0.841 252 P CB 0.303 32.000 31.700 -0.005 0.000 0.784 253 S N -1.278 114.429 115.700 0.012 0.000 2.382 253 S HA -0.096 4.375 4.470 0.001 0.000 0.228 253 S C 1.903 176.515 174.600 0.019 0.000 1.027 253 S CA 1.272 59.481 58.200 0.015 0.000 0.991 253 S CB -0.907 62.304 63.200 0.018 0.000 0.823 253 S HN 0.013 nan 8.310 nan 0.000 0.469 254 V N 1.824 121.752 119.914 0.022 0.000 2.374 254 V HA -0.087 4.033 4.120 0.001 0.000 0.241 254 V C 2.854 178.962 176.094 0.023 0.000 1.034 254 V CA 1.795 64.111 62.300 0.027 0.000 1.037 254 V CB -1.381 30.464 31.823 0.036 0.000 0.682 254 V HN 0.691 nan 8.190 nan 0.000 0.463 255 T N -1.257 113.308 114.554 0.018 0.000 2.788 255 T HA -0.016 4.335 4.350 0.001 0.000 0.268 255 T C 1.677 176.381 174.700 0.007 0.000 1.044 255 T CA 1.538 63.643 62.100 0.009 0.000 1.139 255 T CB -0.515 68.350 68.868 -0.006 0.000 0.867 255 T HN 1.212 nan 8.240 nan 0.000 0.454 256 G N 2.020 110.824 108.800 0.006 0.000 2.132 256 G HA2 -0.208 3.753 3.960 0.001 0.000 0.234 256 G HA3 -0.208 3.753 3.960 0.001 0.000 0.234 256 G C -0.107 174.794 174.900 0.001 0.000 0.989 256 G CA 0.288 45.392 45.100 0.006 0.000 0.676 256 G HN 1.057 nan 8.290 nan 0.000 0.522 257 K N -0.903 119.494 120.400 -0.004 0.000 2.589 257 K HA 0.637 4.957 4.320 0.001 0.000 0.265 257 K C -0.715 175.874 176.600 -0.018 0.000 0.935 257 K CA -1.318 54.964 56.287 -0.009 0.000 0.850 257 K CB 1.350 33.845 32.500 -0.007 0.000 1.372 257 K HN 0.134 nan 8.250 nan 0.000 0.420 258 I N 1.924 122.483 120.570 -0.019 0.000 2.365 258 I HA 0.264 4.434 4.170 0.001 0.000 0.291 258 I C 0.890 176.985 176.117 -0.037 0.000 1.004 258 I CA -0.539 60.743 61.300 -0.029 0.000 1.311 258 I CB 1.414 39.400 38.000 -0.024 0.000 1.401 258 I HN 0.829 nan 8.210 nan 0.000 0.491 259 G N 2.857 111.624 108.800 -0.056 0.000 2.527 259 G HA2 0.390 4.350 3.960 0.001 0.000 0.248 259 G HA3 0.390 4.350 3.960 0.001 0.000 0.248 259 G C 0.510 175.377 174.900 -0.054 0.000 1.231 259 G CA -0.035 45.027 45.100 -0.064 0.000 0.838 259 G HN 0.782 nan 8.290 nan 0.000 0.570 260 T N -2.247 112.280 114.554 -0.045 0.000 3.326 260 T HA 0.128 4.479 4.350 0.001 0.000 0.302 260 T C 0.753 175.428 174.700 -0.042 0.000 0.908 260 T CA 0.066 62.141 62.100 -0.041 0.000 0.933 260 T CB 0.381 69.231 68.868 -0.031 0.000 1.194 260 T HN 0.299 nan 8.240 nan 0.000 0.585 261 D N 2.254 122.637 120.400 -0.028 0.000 2.133 261 D HA -0.055 4.586 4.640 0.001 0.000 0.195 261 D C 1.902 178.183 176.300 -0.032 0.000 0.997 261 D CA 1.118 55.113 54.000 -0.008 0.000 0.840 261 D CB -0.123 40.697 40.800 0.033 0.000 0.947 261 D HN 0.446 nan 8.370 nan 0.000 0.452 262 I N 0.481 121.063 120.570 0.019 0.000 2.163 262 I HA -0.318 3.852 4.170 0.001 0.000 0.243 262 I C 2.254 178.210 176.117 -0.268 0.000 1.085 262 I CA 1.268 62.572 61.300 0.008 0.000 1.347 262 I CB -0.143 37.932 38.000 0.125 0.000 1.044 262 I HN -0.038 nan 8.210 nan 0.000 0.408 263 Q N 0.379 120.092 119.800 -0.145 0.000 2.167 263 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 263 Q C 1.214 177.119 176.000 -0.159 0.000 0.970 263 Q CA 1.094 56.814 55.803 -0.138 0.000 0.855 263 Q CB -0.152 28.539 28.738 -0.077 0.000 0.911 263 Q HN 0.428 nan 8.270 nan 0.000 0.438 264 D N -0.093 120.221 120.400 -0.144 0.000 2.324 264 D HA -0.004 4.636 4.640 0.001 0.000 0.235 264 D C -0.220 175.999 176.300 -0.135 0.000 1.095 264 D CA 0.096 54.033 54.000 -0.106 0.000 0.871 264 D CB -0.286 40.481 40.800 -0.055 0.000 0.906 264 D HN 0.212 nan 8.370 nan 0.000 0.522 265 N N 1.080 119.596 118.700 -0.306 0.000 2.708 265 N HA -0.186 4.554 4.740 0.001 0.000 0.249 265 N C -0.631 174.877 175.510 -0.005 0.000 1.097 265 N CA 0.534 53.399 53.050 -0.308 0.000 0.710 265 N CB -0.388 38.055 38.487 -0.073 0.000 1.032 265 N HN 0.023 nan 8.380 nan 0.000 0.551 266 K N 0.016 120.381 120.400 -0.059 0.000 2.355 266 K HA 0.090 4.411 4.320 0.001 0.000 0.270 266 K C 0.602 177.131 176.600 -0.118 0.000 1.003 266 K CA -0.184 56.093 56.287 -0.016 0.000 0.957 266 K CB 0.713 33.211 32.500 -0.003 0.000 0.939 266 K HN 0.326 nan 8.250 nan 0.000 0.482 267 C N 3.467 122.511 119.300 -0.425 0.000 3.093 267 C HA 0.081 4.542 4.460 0.001 0.000 0.515 267 C C 1.127 176.005 174.990 -0.186 0.000 1.253 267 C CA -0.212 58.281 59.018 -0.874 0.000 1.476 267 C CB -2.000 25.267 27.740 -0.789 0.000 1.873 267 C HN 0.674 nan 8.230 nan 0.000 0.632 268 S N 0.357 116.032 115.700 -0.042 0.000 2.580 268 S HA 0.011 4.481 4.470 0.001 0.000 0.266 268 S C 0.678 175.248 174.600 -0.049 0.000 1.354 268 S CA -0.110 58.141 58.200 0.085 0.000 1.008 268 S CB 0.281 63.536 63.200 0.092 0.000 0.898 268 S HN 0.878 nan 8.310 nan 0.000 0.555 269 W N 3.438 124.548 121.300 -0.317 0.000 2.402 269 W HA -0.017 4.644 4.660 0.001 0.000 0.286 269 W C 1.587 177.852 176.519 -0.424 0.000 1.221 269 W CA 0.972 57.902 57.345 -0.691 0.000 1.257 269 W CB -0.376 28.732 29.460 -0.586 0.000 1.120 269 W HN 0.688 nan 8.180 nan 0.000 0.551 270 L N -0.430 120.682 121.223 -0.185 0.000 1.970 270 L HA -0.258 4.083 4.340 0.001 0.000 0.212 270 L C 2.448 178.935 176.870 -0.638 0.000 1.071 270 L CA 1.587 56.141 54.840 -0.476 0.000 0.751 270 L CB -1.604 40.170 42.059 -0.474 0.000 0.889 270 L HN -0.114 nan 8.230 nan 0.000 0.432 271 V N -0.486 119.207 119.914 -0.368 0.000 2.594 271 V HA -0.199 3.922 4.120 0.001 0.000 0.253 271 V C 2.296 178.262 176.094 -0.213 0.000 1.069 271 V CA 1.349 63.522 62.300 -0.211 0.000 1.082 271 V CB 0.237 31.945 31.823 -0.192 0.000 0.680 271 V HN 0.225 nan 8.190 nan 0.000 0.469 272 V N -0.303 119.410 119.914 -0.335 0.000 2.453 272 V HA -0.177 3.943 4.120 0.001 0.000 0.247 272 V C 2.537 178.387 176.094 -0.408 0.000 1.048 272 V CA 1.825 63.929 62.300 -0.326 0.000 1.049 272 V CB -0.541 31.013 31.823 -0.449 0.000 0.672 272 V HN 0.523 nan 8.190 nan 0.000 0.457 273 Q N -1.169 118.250 119.800 -0.635 0.000 2.137 273 Q HA -0.121 4.220 4.340 0.001 0.000 0.198 273 Q C 2.413 178.214 176.000 -0.332 0.000 0.960 273 Q CA 1.648 57.098 55.803 -0.590 0.000 0.847 273 Q CB -1.187 27.002 28.738 -0.914 0.000 0.915 273 Q HN 0.688 nan 8.270 nan 0.000 0.448 274 C N 0.675 119.805 119.300 -0.282 0.000 2.413 274 C HA -0.086 4.375 4.460 0.001 0.000 0.277 274 C C 2.625 177.586 174.990 -0.048 0.000 1.265 274 C CA 0.565 59.540 59.018 -0.072 0.000 1.752 274 C CB -1.052 26.777 27.740 0.148 0.000 1.998 274 C HN 0.444 nan 8.230 nan 0.000 0.489 275 L N -0.066 121.106 121.223 -0.085 0.000 2.156 275 L HA -0.093 4.247 4.340 0.001 0.000 0.208 275 L C 2.729 179.532 176.870 -0.111 0.000 1.095 275 L CA 1.245 56.034 54.840 -0.084 0.000 0.770 275 L CB -0.725 41.284 42.059 -0.083 0.000 0.914 275 L HN 0.437 nan 8.230 nan 0.000 0.439 276 Q N 0.200 119.924 119.800 -0.127 0.000 2.432 276 Q HA 0.004 4.345 4.340 0.001 0.000 0.205 276 Q C 0.531 176.479 176.000 -0.086 0.000 0.945 276 Q CA 0.537 56.273 55.803 -0.111 0.000 0.924 276 Q CB 0.348 29.010 28.738 -0.127 0.000 1.016 276 Q HN 0.433 nan 8.270 nan 0.000 0.503 277 R N 0.096 120.549 120.500 -0.078 0.000 2.881 277 R HA 0.463 4.804 4.340 0.001 0.000 0.331 277 R C -1.108 175.182 176.300 -0.017 0.000 1.207 277 R CA -0.231 55.841 56.100 -0.047 0.000 1.265 277 R CB 1.399 31.669 30.300 -0.051 0.000 1.351 277 R HN -0.076 nan 8.270 nan 0.000 0.613 278 A N 0.605 123.417 122.820 -0.014 0.000 2.393 278 A HA 0.523 4.844 4.320 0.001 0.000 0.306 278 A C 0.129 177.729 177.584 0.026 0.000 1.050 278 A CA -0.687 51.364 52.037 0.022 0.000 0.724 278 A CB 1.223 20.256 19.000 0.055 0.000 1.248 278 A HN 0.257 nan 8.150 nan 0.000 0.424 279 T N 0.584 115.161 114.554 0.040 0.000 2.874 279 T HA 0.494 4.845 4.350 0.001 0.000 0.281 279 T C -1.772 172.970 174.700 0.071 0.000 0.994 279 T CA -1.388 60.735 62.100 0.038 0.000 1.015 279 T CB 0.781 69.666 68.868 0.028 0.000 1.028 279 T HN 0.244 nan 8.240 nan 0.000 0.523 280 P HA -0.279 nan 4.420 nan 0.000 0.218 280 P C 1.787 179.141 177.300 0.089 0.000 1.165 280 P CA 1.800 64.955 63.100 0.091 0.000 0.922 280 P CB 0.005 31.737 31.700 0.053 0.000 0.794 281 E N -0.063 120.164 120.200 0.046 0.000 2.106 281 E HA -0.219 4.131 4.350 0.001 0.000 0.192 281 E C 1.905 178.514 176.600 0.015 0.000 0.984 281 E CA 1.237 57.648 56.400 0.018 0.000 0.806 281 E CB -1.011 28.693 29.700 0.007 0.000 0.750 281 E HN 0.395 nan 8.360 nan 0.000 0.458 282 Q N -0.123 119.701 119.800 0.041 0.000 2.050 282 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 282 Q C 2.127 178.167 176.000 0.067 0.000 0.980 282 Q CA 1.723 57.550 55.803 0.041 0.000 0.840 282 Q CB -0.463 28.306 28.738 0.052 0.000 0.898 282 Q HN 0.358 nan 8.270 nan 0.000 0.424 283 Y N 1.775 122.063 120.300 -0.020 0.000 2.207 283 Y HA -0.291 4.260 4.550 0.001 0.000 0.287 283 Y C 2.275 178.160 175.900 -0.024 0.000 1.156 283 Y CA 1.873 59.958 58.100 -0.025 0.000 1.182 283 Y CB -0.311 38.136 38.460 -0.023 0.000 0.979 283 Y HN 0.053 nan 8.280 nan 0.000 0.521 284 Q N 0.595 120.238 119.800 -0.261 0.000 2.050 284 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 284 Q C 2.249 178.110 176.000 -0.231 0.000 0.980 284 Q CA 2.381 57.977 55.803 -0.345 0.000 0.840 284 Q CB -0.576 28.062 28.738 -0.167 0.000 0.898 284 Q HN 0.679 nan 8.270 nan 0.000 0.424 285 I N -0.160 120.334 120.570 -0.126 0.000 2.194 285 I HA -0.294 3.876 4.170 0.001 0.000 0.246 285 I C 2.096 178.156 176.117 -0.094 0.000 1.093 285 I CA 0.959 62.205 61.300 -0.089 0.000 1.355 285 I CB -0.441 37.525 38.000 -0.057 0.000 1.046 285 I HN 0.273 nan 8.210 nan 0.000 0.413 286 L N 1.332 122.499 121.223 -0.093 0.000 2.005 286 L HA -0.187 4.154 4.340 0.001 0.000 0.207 286 L C 2.398 179.235 176.870 -0.055 0.000 1.072 286 L CA 1.889 56.688 54.840 -0.068 0.000 0.744 286 L CB -0.694 41.349 42.059 -0.027 0.000 0.895 286 L HN 0.070 nan 8.230 nan 0.000 0.433 287 K N -0.290 119.998 120.400 -0.187 0.000 2.589 287 K HA -0.145 4.175 4.320 0.001 0.000 0.195 287 K C 0.485 177.008 176.600 -0.128 0.000 1.040 287 K CA 1.394 57.551 56.287 -0.216 0.000 0.950 287 K CB -0.005 32.134 32.500 -0.601 0.000 0.781 287 K HN 0.557 nan 8.250 nan 0.000 0.486 288 E N -0.772 119.368 120.200 -0.100 0.000 2.789 288 E HA 0.135 4.486 4.350 0.001 0.000 0.208 288 E C -0.213 176.367 176.600 -0.033 0.000 0.988 288 E CA -0.246 56.114 56.400 -0.068 0.000 1.092 288 E CB 0.705 30.355 29.700 -0.084 0.000 1.066 288 E HN 0.205 nan 8.360 nan 0.000 0.465 289 N N -0.525 118.177 118.700 0.003 0.000 1.895 289 N HA -0.051 4.690 4.740 0.001 0.000 0.243 289 N C -0.843 174.717 175.510 0.083 0.000 1.350 289 N CA -0.060 53.000 53.050 0.017 0.000 0.789 289 N CB 0.557 39.036 38.487 -0.012 0.000 1.195 289 N HN 0.052 nan 8.380 nan 0.000 0.489 290 Y N 2.062 122.339 120.300 -0.038 0.000 2.624 290 Y HA 0.420 4.971 4.550 0.001 0.000 0.354 290 Y C 1.343 177.255 175.900 0.020 0.000 1.051 290 Y CA 1.206 59.307 58.100 0.002 0.000 1.377 290 Y CB -0.260 38.232 38.460 0.053 0.000 1.168 290 Y HN 0.382 nan 8.280 nan 0.000 0.525 291 G N 3.186 111.869 108.800 -0.195 0.000 3.134 291 G HA2 -0.160 3.800 3.960 0.001 0.000 0.195 291 G HA3 -0.160 3.800 3.960 0.001 0.000 0.195 291 G C 0.043 174.882 174.900 -0.102 0.000 1.054 291 G CA -0.673 44.317 45.100 -0.183 0.000 0.828 291 G HN 0.394 nan 8.290 nan 0.000 0.462 292 Q N 0.990 120.754 119.800 -0.060 0.000 2.414 292 Q HA 0.221 4.561 4.340 0.001 0.000 0.288 292 Q C 1.615 177.586 176.000 -0.048 0.000 1.086 292 Q CA 1.077 56.854 55.803 -0.044 0.000 0.943 292 Q CB 1.028 29.748 28.738 -0.030 0.000 1.282 292 Q HN 0.823 nan 8.270 nan 0.000 0.438 293 K N 0.329 120.706 120.400 -0.038 0.000 2.323 293 K HA 0.063 4.384 4.320 0.001 0.000 0.197 293 K C -0.278 176.304 176.600 -0.030 0.000 1.043 293 K CA 0.295 56.561 56.287 -0.035 0.000 0.997 293 K CB 0.253 32.737 32.500 -0.027 0.000 0.807 293 K HN 0.341 nan 8.250 nan 0.000 0.497 294 E N 1.495 121.679 120.200 -0.027 0.000 2.493 294 E HA -0.005 4.345 4.350 0.001 0.000 0.255 294 E C 0.743 177.327 176.600 -0.027 0.000 0.999 294 E CA 0.174 56.559 56.400 -0.024 0.000 0.934 294 E CB 1.101 30.788 29.700 -0.022 0.000 0.940 294 E HN 0.377 nan 8.360 nan 0.000 0.473 295 A N 3.960 126.765 122.820 -0.025 0.000 2.024 295 A HA -0.281 4.040 4.320 0.001 0.000 0.220 295 A C 2.003 179.570 177.584 -0.028 0.000 1.164 295 A CA 1.756 53.777 52.037 -0.027 0.000 0.643 295 A CB -0.280 18.706 19.000 -0.023 0.000 0.806 295 A HN 0.781 nan 8.150 nan 0.000 0.451 296 E N -0.081 120.104 120.200 -0.024 0.000 2.072 296 E HA -0.167 4.184 4.350 0.001 0.000 0.191 296 E C 1.795 178.378 176.600 -0.028 0.000 0.985 296 E CA 1.275 57.661 56.400 -0.023 0.000 0.801 296 E CB -0.050 29.638 29.700 -0.019 0.000 0.750 296 E HN 0.626 nan 8.360 nan 0.000 0.452 297 K N -0.205 120.178 120.400 -0.028 0.000 2.296 297 K HA -0.013 4.307 4.320 0.001 0.000 0.200 297 K C 1.985 178.564 176.600 -0.035 0.000 1.048 297 K CA 0.526 56.795 56.287 -0.031 0.000 0.966 297 K CB 0.438 32.922 32.500 -0.026 0.000 0.754 297 K HN 0.045 nan 8.250 nan 0.000 0.466 298 V N 1.366 121.257 119.914 -0.037 0.000 2.302 298 V HA -0.148 3.973 4.120 0.001 0.000 0.243 298 V C 2.339 178.395 176.094 -0.064 0.000 1.036 298 V CA 1.921 64.195 62.300 -0.044 0.000 1.020 298 V CB -0.544 31.253 31.823 -0.043 0.000 0.657 298 V HN 0.277 nan 8.190 nan 0.000 0.453 299 A N 0.458 123.246 122.820 -0.054 0.000 1.978 299 A HA -0.285 4.036 4.320 0.001 0.000 0.220 299 A C 2.252 179.801 177.584 -0.058 0.000 1.170 299 A CA 2.247 54.252 52.037 -0.053 0.000 0.636 299 A CB -0.579 18.401 19.000 -0.033 0.000 0.810 299 A HN 0.463 nan 8.150 nan 0.000 0.448 300 R N -0.148 120.317 120.500 -0.058 0.000 2.120 300 R HA -0.070 4.271 4.340 0.001 0.000 0.234 300 R C 1.659 177.896 176.300 -0.104 0.000 1.123 300 R CA 2.041 58.105 56.100 -0.061 0.000 0.975 300 R CB -0.871 29.398 30.300 -0.050 0.000 0.866 300 R HN 0.289 nan 8.270 nan 0.000 0.446 301 V N 0.707 120.531 119.914 -0.150 0.000 2.407 301 V HA -0.129 3.991 4.120 0.001 0.000 0.245 301 V C 2.336 178.163 176.094 -0.445 0.000 1.041 301 V CA 1.932 64.048 62.300 -0.307 0.000 1.040 301 V CB -0.559 31.093 31.823 -0.284 0.000 0.671 301 V HN 0.394 nan 8.190 nan 0.000 0.455 302 K N 0.878 121.121 120.400 -0.262 0.000 2.074 302 K HA -0.233 4.088 4.320 0.001 0.000 0.209 302 K C 2.139 178.761 176.600 0.036 0.000 1.048 302 K CA 1.796 58.014 56.287 -0.116 0.000 0.926 302 K CB -0.379 32.075 32.500 -0.077 0.000 0.713 302 K HN 0.412 nan 8.250 nan 0.000 0.444 303 A N 1.242 124.056 122.820 -0.010 0.000 1.902 303 A HA -0.156 4.165 4.320 0.001 0.000 0.217 303 A C 2.040 179.649 177.584 0.042 0.000 1.181 303 A CA 1.473 53.531 52.037 0.035 0.000 0.623 303 A CB -0.646 18.356 19.000 0.004 0.000 0.818 303 A HN 0.423 nan 8.150 nan 0.000 0.443 304 L N -1.574 119.629 121.223 -0.033 0.000 2.201 304 L HA -0.094 4.246 4.340 0.001 0.000 0.212 304 L C 2.118 179.063 176.870 0.125 0.000 1.105 304 L CA 1.662 56.497 54.840 -0.008 0.000 0.775 304 L CB -0.902 41.100 42.059 -0.095 0.000 0.913 304 L HN 0.442 nan 8.230 nan 0.000 0.440 305 Y N 0.555 120.910 120.300 0.092 0.000 2.130 305 Y HA -0.116 4.435 4.550 0.001 0.000 0.287 305 Y C 2.617 178.598 175.900 0.136 0.000 1.124 305 Y CA 1.334 59.521 58.100 0.145 0.000 1.118 305 Y CB -0.960 37.688 38.460 0.313 0.000 0.994 305 Y HN 0.300 nan 8.280 nan 0.000 0.497 306 E N 0.113 120.528 120.200 0.358 0.000 2.097 306 E HA -0.287 4.063 4.350 0.001 0.000 0.196 306 E C 2.128 178.794 176.600 0.109 0.000 1.000 306 E CA 1.487 57.992 56.400 0.175 0.000 0.804 306 E CB -0.227 29.585 29.700 0.187 0.000 0.740 306 E HN 0.528 nan 8.360 nan 0.000 0.454 307 E N 0.835 121.101 120.200 0.110 0.000 2.160 307 E HA -0.197 4.153 4.350 0.001 0.000 0.195 307 E C 1.622 178.261 176.600 0.066 0.000 0.991 307 E CA 0.755 57.198 56.400 0.072 0.000 0.810 307 E CB 0.010 29.745 29.700 0.058 0.000 0.742 307 E HN 0.267 nan 8.360 nan 0.000 0.466 308 L N 0.841 122.117 121.223 0.089 0.000 2.627 308 L HA 0.025 4.365 4.340 0.001 0.000 0.232 308 L C 0.076 176.974 176.870 0.047 0.000 1.150 308 L CA 0.006 54.886 54.840 0.065 0.000 0.917 308 L CB -0.037 42.070 42.059 0.080 0.000 1.104 308 L HN 0.093 nan 8.230 nan 0.000 0.445 309 D N -0.008 120.420 120.400 0.046 0.000 2.882 309 D HA -0.235 4.406 4.640 0.001 0.000 0.229 309 D C 1.375 177.690 176.300 0.026 0.000 1.167 309 D CA 0.642 54.657 54.000 0.026 0.000 0.759 309 D CB -0.876 39.939 40.800 0.025 0.000 1.088 309 D HN 0.365 nan 8.370 nan 0.000 0.425 310 L N -0.618 120.619 121.223 0.024 0.000 2.042 310 L HA -0.156 4.185 4.340 0.001 0.000 0.210 310 L C -0.463 176.476 176.870 0.116 0.000 1.076 310 L CA 1.531 56.393 54.840 0.038 0.000 0.749 310 L CB -1.226 40.825 42.059 -0.014 0.000 0.893 310 L HN 0.117 nan 8.230 nan 0.000 0.432 311 P HA -0.180 nan 4.420 nan 0.000 0.218 311 P C 1.308 178.685 177.300 0.128 0.000 1.148 311 P CA 1.712 64.854 63.100 0.069 0.000 0.822 311 P CB 0.035 31.544 31.700 -0.319 0.000 0.784 312 A N -0.995 121.866 122.820 0.068 0.000 1.970 312 A HA -0.069 4.252 4.320 0.001 0.000 0.216 312 A C 2.200 179.837 177.584 0.087 0.000 1.170 312 A CA 1.122 53.194 52.037 0.057 0.000 0.645 312 A CB -1.434 17.587 19.000 0.033 0.000 0.816 312 A HN 0.007 nan 8.150 nan 0.000 0.447 313 V N -0.905 119.093 119.914 0.140 0.000 2.490 313 V HA -0.217 3.904 4.120 0.001 0.000 0.250 313 V C 2.219 178.511 176.094 0.329 0.000 1.061 313 V CA 2.009 64.429 62.300 0.200 0.000 1.064 313 V CB -0.957 30.976 31.823 0.183 0.000 0.670 313 V HN 0.636 nan 8.190 nan 0.000 0.461 314 F N 0.806 120.877 119.950 0.201 0.000 2.060 314 F HA -0.155 4.373 4.527 0.001 0.000 0.295 314 F C 2.118 177.904 175.800 -0.022 0.000 1.120 314 F CA 1.806 59.847 58.000 0.068 0.000 1.205 314 F CB -0.624 38.186 39.000 -0.318 0.000 0.986 314 F HN 0.108 nan 8.300 nan 0.000 0.470 315 L N 0.707 121.788 121.223 -0.236 0.000 2.064 315 L HA -0.286 4.054 4.340 0.001 0.000 0.216 315 L C 2.424 179.154 176.870 -0.233 0.000 1.077 315 L CA 2.412 57.081 54.840 -0.285 0.000 0.766 315 L CB -1.040 40.960 42.059 -0.098 0.000 0.890 315 L HN 0.409 nan 8.230 nan 0.000 0.435 316 Q N -1.245 118.497 119.800 -0.097 0.000 1.990 316 Q HA -0.289 4.051 4.340 0.001 0.000 0.200 316 Q C 2.246 178.201 176.000 -0.075 0.000 0.980 316 Q CA 2.389 58.161 55.803 -0.052 0.000 0.832 316 Q CB -0.870 27.884 28.738 0.027 0.000 0.897 316 Q HN 0.677 nan 8.270 nan 0.000 0.427 317 Y N 0.931 121.171 120.300 -0.101 0.000 2.193 317 Y HA -0.261 4.290 4.550 0.001 0.000 0.285 317 Y C 2.044 177.843 175.900 -0.168 0.000 1.166 317 Y CA 2.304 60.357 58.100 -0.078 0.000 1.181 317 Y CB -0.251 38.216 38.460 0.011 0.000 0.976 317 Y HN 0.404 nan 8.280 nan 0.000 0.520 318 E N 0.143 119.991 120.200 -0.587 0.000 2.077 318 E HA -0.253 4.098 4.350 0.001 0.000 0.193 318 E C 1.940 178.284 176.600 -0.426 0.000 0.989 318 E CA 1.676 57.712 56.400 -0.606 0.000 0.800 318 E CB -0.140 29.163 29.700 -0.662 0.000 0.746 318 E HN 0.728 nan 8.360 nan 0.000 0.452 319 E N 0.493 120.509 120.200 -0.306 0.000 2.077 319 E HA -0.184 4.167 4.350 0.001 0.000 0.193 319 E C 1.879 178.384 176.600 -0.157 0.000 0.989 319 E CA 1.457 57.745 56.400 -0.188 0.000 0.800 319 E CB 0.017 29.633 29.700 -0.141 0.000 0.746 319 E HN 0.380 nan 8.360 nan 0.000 0.452 320 D N 0.156 120.432 120.400 -0.208 0.000 2.117 320 D HA -0.140 4.501 4.640 0.001 0.000 0.198 320 D C 2.026 178.200 176.300 -0.210 0.000 0.982 320 D CA 0.909 54.806 54.000 -0.171 0.000 0.828 320 D CB -0.264 40.453 40.800 -0.138 0.000 0.967 320 D HN 0.018 nan 8.370 nan 0.000 0.464 321 S N 0.058 115.516 115.700 -0.404 0.000 2.359 321 S HA -0.235 4.236 4.470 0.001 0.000 0.224 321 S C 2.065 176.525 174.600 -0.233 0.000 1.035 321 S CA 0.915 58.898 58.200 -0.361 0.000 1.018 321 S CB -0.548 62.238 63.200 -0.691 0.000 0.876 321 S HN 0.309 nan 8.310 nan 0.000 0.448 322 Y N 2.170 122.230 120.300 -0.399 0.000 2.151 322 Y HA -0.150 4.401 4.550 0.001 0.000 0.284 322 Y C 2.524 178.211 175.900 -0.356 0.000 1.166 322 Y CA 2.016 59.807 58.100 -0.514 0.000 1.163 322 Y CB -0.845 37.344 38.460 -0.451 0.000 0.974 322 Y HN 0.298 nan 8.280 nan 0.000 0.511 323 S N -0.847 114.697 115.700 -0.259 0.000 2.355 323 S HA -0.235 4.236 4.470 0.001 0.000 0.222 323 S C 1.781 176.250 174.600 -0.218 0.000 1.031 323 S CA 1.357 59.395 58.200 -0.270 0.000 0.993 323 S CB -0.717 62.419 63.200 -0.108 0.000 0.859 323 S HN 0.676 nan 8.310 nan 0.000 0.453 324 H N 1.927 120.852 119.070 -0.241 0.000 2.289 324 H HA -0.037 4.519 4.556 0.001 0.000 0.296 324 H C 1.942 177.146 175.328 -0.206 0.000 1.091 324 H CA 1.580 57.522 56.048 -0.178 0.000 1.274 324 H CB -0.587 29.102 29.762 -0.121 0.000 1.364 324 H HN 0.201 nan 8.280 nan 0.000 0.490 325 I N 0.016 120.388 120.570 -0.330 0.000 2.208 325 I HA -0.272 3.899 4.170 0.001 0.000 0.245 325 I C 2.248 178.130 176.117 -0.392 0.000 1.097 325 I CA 1.147 62.213 61.300 -0.389 0.000 1.363 325 I CB -0.816 36.973 38.000 -0.352 0.000 1.051 325 I HN 0.354 nan 8.210 nan 0.000 0.413 326 M N 0.221 119.534 119.600 -0.478 0.000 2.132 326 M HA -0.119 4.362 4.480 0.001 0.000 0.263 326 M C 2.504 178.632 176.300 -0.286 0.000 1.065 326 M CA 1.758 56.800 55.300 -0.429 0.000 1.122 326 M CB -1.410 30.847 32.600 -0.572 0.000 1.365 326 M HN 0.232 nan 8.290 nan 0.000 0.411 327 A N 0.153 122.832 122.820 -0.236 0.000 1.933 327 A HA -0.113 4.207 4.320 0.001 0.000 0.218 327 A C 2.326 179.822 177.584 -0.147 0.000 1.175 327 A CA 1.241 53.189 52.037 -0.149 0.000 0.628 327 A CB -0.847 18.119 19.000 -0.056 0.000 0.814 327 A HN 0.455 nan 8.150 nan 0.000 0.444 328 L N -0.583 120.527 121.223 -0.189 0.000 2.027 328 L HA -0.139 4.201 4.340 0.001 0.000 0.206 328 L C 2.446 179.235 176.870 -0.134 0.000 1.074 328 L CA 1.185 55.956 54.840 -0.116 0.000 0.745 328 L CB -0.435 41.460 42.059 -0.273 0.000 0.898 328 L HN 0.365 nan 8.230 nan 0.000 0.433 329 I N -0.319 120.102 120.570 -0.248 0.000 2.286 329 I HA -0.273 3.898 4.170 0.001 0.000 0.248 329 I C 2.044 178.026 176.117 -0.225 0.000 1.115 329 I CA 1.335 62.456 61.300 -0.299 0.000 1.392 329 I CB -0.292 37.560 38.000 -0.246 0.000 1.065 329 I HN 0.321 nan 8.210 nan 0.000 0.418 330 E N -0.040 120.043 120.200 -0.194 0.000 2.511 330 E HA -0.184 4.166 4.350 0.001 0.000 0.196 330 E C 1.858 178.331 176.600 -0.212 0.000 1.066 330 E CA 0.330 56.626 56.400 -0.173 0.000 0.871 330 E CB 0.165 29.772 29.700 -0.154 0.000 0.863 330 E HN 0.528 nan 8.360 nan 0.000 0.520 331 Q N -1.075 118.556 119.800 -0.282 0.000 2.391 331 Q HA 0.029 4.369 4.340 0.001 0.000 0.243 331 Q C 0.536 176.141 176.000 -0.659 0.000 0.874 331 Q CA 0.244 55.746 55.803 -0.502 0.000 0.950 331 Q CB 0.637 28.960 28.738 -0.692 0.000 1.103 331 Q HN 0.301 nan 8.270 nan 0.000 0.544 332 Y N -1.801 118.377 120.300 -0.203 0.000 2.527 332 Y HA 0.425 4.975 4.550 0.001 0.000 0.247 332 Y C 1.661 177.415 175.900 -0.242 0.000 1.138 332 Y CA 0.199 58.176 58.100 -0.203 0.000 1.228 332 Y CB 0.478 38.805 38.460 -0.222 0.000 1.252 332 Y HN 0.149 nan 8.280 nan 0.000 0.531 333 A N 1.502 124.215 122.820 -0.179 0.000 1.858 333 A HA 0.060 4.381 4.320 0.001 0.000 0.216 333 A C 1.701 179.305 177.584 0.032 0.000 1.190 333 A CA 0.975 52.929 52.037 -0.138 0.000 0.617 333 A CB -1.139 17.808 19.000 -0.088 0.000 0.827 333 A HN 0.287 nan 8.150 nan 0.000 0.443 334 A N 0.485 123.296 122.820 -0.015 0.000 2.561 334 A HA 0.367 4.687 4.320 0.001 0.000 0.234 334 A C -0.994 176.593 177.584 0.005 0.000 1.055 334 A CA -0.096 51.937 52.037 -0.007 0.000 0.756 334 A CB -0.210 18.767 19.000 -0.038 0.000 0.986 334 A HN 0.404 nan 8.150 nan 0.000 0.505 335 P HA 0.165 nan 4.420 nan 0.000 0.255 335 P C -0.457 176.850 177.300 0.011 0.000 1.427 335 P CA 0.220 63.322 63.100 0.002 0.000 0.863 335 P CB -0.168 31.529 31.700 -0.004 0.000 1.444 336 L N 0.905 122.157 121.223 0.048 0.000 2.379 336 L HA 0.409 4.750 4.340 0.001 0.000 0.269 336 L C -2.130 174.790 176.870 0.083 0.000 1.084 336 L CA -2.603 52.277 54.840 0.066 0.000 0.802 336 L CB 0.492 42.642 42.059 0.153 0.000 1.175 336 L HN -0.267 nan 8.230 nan 0.000 0.448 337 P HA 0.094 nan 4.420 nan 0.000 0.269 337 P C -2.095 175.257 177.300 0.088 0.000 1.252 337 P CA -1.007 62.108 63.100 0.025 0.000 0.780 337 P CB 0.378 32.063 31.700 -0.026 0.000 0.829 338 P HA -0.277 nan 4.420 nan 0.000 0.218 338 P C 1.227 178.612 177.300 0.143 0.000 1.146 338 P CA 1.634 64.830 63.100 0.161 0.000 0.820 338 P CB -0.183 31.549 31.700 0.053 0.000 0.778 339 A N -0.877 121.977 122.820 0.057 0.000 2.019 339 A HA -0.166 4.154 4.320 0.001 0.000 0.219 339 A C 2.327 179.910 177.584 -0.001 0.000 1.164 339 A CA 1.484 53.537 52.037 0.026 0.000 0.644 339 A CB -1.638 17.362 19.000 0.001 0.000 0.805 339 A HN 0.054 nan 8.150 nan 0.000 0.449 340 V N -1.077 118.795 119.914 -0.070 0.000 2.231 340 V HA -0.308 3.813 4.120 0.001 0.000 0.248 340 V C 2.319 178.246 176.094 -0.277 0.000 1.054 340 V CA 2.567 64.710 62.300 -0.262 0.000 1.015 340 V CB -0.830 30.676 31.823 -0.528 0.000 0.638 340 V HN 0.653 nan 8.190 nan 0.000 0.444 341 F N -1.105 118.841 119.950 -0.007 0.000 2.293 341 F HA 0.035 4.562 4.527 0.001 0.000 0.297 341 F C 2.112 177.911 175.800 -0.003 0.000 1.089 341 F CA 0.822 58.820 58.000 -0.003 0.000 1.377 341 F CB -0.533 38.450 39.000 -0.029 0.000 1.051 341 F HN 0.030 nan 8.300 nan 0.000 0.511 342 L N -0.141 121.184 121.223 0.170 0.000 2.046 342 L HA -0.130 4.211 4.340 0.001 0.000 0.208 342 L C 2.756 179.668 176.870 0.070 0.000 1.077 342 L CA 1.494 56.382 54.840 0.081 0.000 0.747 342 L CB -1.388 40.700 42.059 0.047 0.000 0.896 342 L HN 0.291 nan 8.230 nan 0.000 0.432 343 G N 0.135 108.974 108.800 0.066 0.000 2.421 343 G HA2 -0.282 3.678 3.960 0.001 0.000 0.216 343 G HA3 -0.282 3.678 3.960 0.001 0.000 0.216 343 G C 1.564 176.499 174.900 0.059 0.000 1.171 343 G CA 0.699 45.838 45.100 0.066 0.000 0.775 343 G HN 0.220 nan 8.290 nan 0.000 0.543 344 L N 1.378 122.652 121.223 0.085 0.000 2.046 344 L HA 0.176 4.517 4.340 0.001 0.000 0.208 344 L C 3.019 179.972 176.870 0.138 0.000 1.077 344 L CA 2.129 57.026 54.840 0.094 0.000 0.747 344 L CB -0.743 41.395 42.059 0.132 0.000 0.896 344 L HN 0.231 nan 8.230 nan 0.000 0.432 345 A N 0.413 123.336 122.820 0.171 0.000 1.877 345 A HA -0.245 4.076 4.320 0.001 0.000 0.216 345 A C 2.439 180.205 177.584 0.303 0.000 1.186 345 A CA 1.764 53.959 52.037 0.263 0.000 0.620 345 A CB -0.716 18.355 19.000 0.118 0.000 0.822 345 A HN 0.626 nan 8.150 nan 0.000 0.443 346 R N -0.274 120.320 120.500 0.157 0.000 2.193 346 R HA -0.058 4.283 4.340 0.001 0.000 0.229 346 R C 1.857 178.228 176.300 0.120 0.000 1.110 346 R CA 1.880 58.061 56.100 0.135 0.000 0.988 346 R CB -0.292 30.048 30.300 0.067 0.000 0.871 346 R HN 0.422 nan 8.270 nan 0.000 0.458 347 K N 0.250 120.690 120.400 0.067 0.000 2.365 347 K HA 0.079 4.400 4.320 0.001 0.000 0.197 347 K C 1.580 178.235 176.600 0.092 0.000 1.042 347 K CA 0.640 56.922 56.287 -0.007 0.000 0.987 347 K CB 0.189 32.562 32.500 -0.211 0.000 0.779 347 K HN 0.294 nan 8.250 nan 0.000 0.484 348 I N -0.391 120.301 120.570 0.205 0.000 2.556 348 I HA -0.062 4.108 4.170 0.001 0.000 0.251 348 I C 0.421 176.684 176.117 0.243 0.000 1.105 348 I CA 0.047 61.498 61.300 0.252 0.000 1.436 348 I CB 0.018 38.187 38.000 0.281 0.000 1.139 348 I HN -0.081 nan 8.210 nan 0.000 0.438 349 Y N 1.917 122.360 120.300 0.239 0.000 2.330 349 Y HA 0.236 4.787 4.550 0.001 0.000 0.341 349 Y C 0.763 176.732 175.900 0.115 0.000 1.278 349 Y CA -0.120 58.100 58.100 0.201 0.000 1.453 349 Y CB 0.180 38.661 38.460 0.035 0.000 1.342 349 Y HN -0.004 nan 8.280 nan 0.000 0.590 350 K N 0.000 120.542 120.400 0.237 0.000 2.780 350 K HA 0.000 4.321 4.320 0.001 0.000 0.191 350 K CA 0.000 56.360 56.287 0.121 0.000 0.838 350 K CB 0.000 32.535 32.500 0.058 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543