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 1o62_1_B DATA FIRST_RESID 12 DATA SEQUENCE GNELKYIEEV FKSXXXXXXG EFVNRFEQSV KDYSKSENAL ALNSATAALH DATA SEQUENCE LALRVAGVKQ DDIVLASSFT FIASVAPICY LKAKPVFIDC DETYNIDVDL DATA SEQUENCE LKLAIKECEK KPKALILTHL YGNAAKMDEI VEICKENDIV LIEDAAEALG DATA SEQUENCE SFYKNKALGT FGEFGVYSYN GNKIITTSGG GMLIGKNKEK IEKARFYSTQ DATA SEQUENCE ARENCLHYEH LDYGYNYRLS NVLGAIGVAQ MEVLEQRVLK KREIYEWYKE DATA SEQUENCE FLGEYFSFLD ELENSRSNRW LSTALINFDK NELNACQKDI NISQKNITLH DATA SEQUENCE PKISKLIEDL KNKQIETRPL WKAMHTQEVF KGAKAYLNGN SELFFQKGIC DATA SEQUENCE LPSGTAMSKD DVYEISKLIL KSIK 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.818 174.900 -0.137 0.000 0.946 12 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 13 N N 0.821 119.380 118.700 -0.236 0.000 2.270 13 N HA 0.032 4.772 4.740 -0.000 0.000 0.198 13 N C 1.619 176.839 175.510 -0.482 0.000 1.117 13 N CA 0.111 52.864 53.050 -0.495 0.000 0.845 13 N CB 0.847 38.730 38.487 -1.007 0.000 0.980 13 N HN 0.674 nan 8.380 nan 0.000 0.486 14 E N 1.323 121.383 120.200 -0.233 0.000 2.045 14 E HA -0.183 4.167 4.350 -0.000 0.000 0.212 14 E C 1.873 178.374 176.600 -0.165 0.000 1.039 14 E CA 1.300 57.610 56.400 -0.150 0.000 0.860 14 E CB -0.296 29.350 29.700 -0.090 0.000 0.776 14 E HN 0.262 nan 8.360 nan 0.000 0.467 15 L N 0.635 121.777 121.223 -0.135 0.000 2.042 15 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 15 L C 2.597 179.395 176.870 -0.120 0.000 1.076 15 L CA 1.481 56.257 54.840 -0.107 0.000 0.749 15 L CB -0.527 41.494 42.059 -0.063 0.000 0.893 15 L HN 0.155 nan 8.230 nan 0.000 0.432 16 K N 0.069 120.376 120.400 -0.156 0.000 2.009 16 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 16 K C 2.206 178.783 176.600 -0.039 0.000 1.049 16 K CA 1.799 58.015 56.287 -0.119 0.000 0.929 16 K CB -0.388 31.989 32.500 -0.205 0.000 0.714 16 K HN 0.275 nan 8.250 nan 0.000 0.440 17 Y N 0.636 120.828 120.300 -0.179 0.000 2.181 17 Y HA -0.197 4.352 4.550 -0.000 0.000 0.288 17 Y C 2.388 177.901 175.900 -0.645 0.000 1.146 17 Y CA 0.669 58.522 58.100 -0.411 0.000 1.164 17 Y CB -0.074 38.104 38.460 -0.471 0.000 0.982 17 Y HN 0.057 nan 8.280 nan 0.000 0.515 18 I N 0.200 120.556 120.570 -0.356 0.000 2.286 18 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 18 I C 2.414 178.188 176.117 -0.571 0.000 1.115 18 I CA 1.454 62.422 61.300 -0.553 0.000 1.392 18 I CB -0.336 37.406 38.000 -0.430 0.000 1.065 18 I HN 0.290 nan 8.210 nan 0.000 0.418 19 E N 1.159 121.213 120.200 -0.245 0.000 2.110 19 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 19 E C 2.008 178.590 176.600 -0.029 0.000 0.988 19 E CA 1.289 57.654 56.400 -0.059 0.000 0.804 19 E CB 0.098 29.806 29.700 0.015 0.000 0.745 19 E HN 0.471 nan 8.360 nan 0.000 0.458 20 E N -0.295 119.879 120.200 -0.043 0.000 2.106 20 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 20 E C 2.162 178.780 176.600 0.030 0.000 0.984 20 E CA 1.070 57.506 56.400 0.059 0.000 0.806 20 E CB 0.138 29.959 29.700 0.200 0.000 0.750 20 E HN 0.142 nan 8.360 nan 0.000 0.458 21 V N 0.831 120.634 119.914 -0.186 0.000 2.332 21 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 21 V C 1.935 178.026 176.094 -0.006 0.000 1.055 21 V CA 1.781 63.974 62.300 -0.178 0.000 1.038 21 V CB -0.520 31.010 31.823 -0.487 0.000 0.651 21 V HN 0.283 nan 8.190 nan 0.000 0.450 22 F N 0.756 120.705 119.950 -0.001 0.000 2.146 22 F HA -0.131 4.396 4.527 0.000 0.000 0.298 22 F C 2.620 178.435 175.800 0.025 0.000 1.096 22 F CA 1.141 59.147 58.000 0.010 0.000 1.275 22 F CB -0.407 38.593 39.000 -0.001 0.000 1.008 22 F HN 0.160 nan 8.300 nan 0.000 0.480 23 K N 0.693 121.224 120.400 0.219 0.000 2.574 23 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 23 K C 0.711 177.384 176.600 0.121 0.000 1.035 23 K CA 0.876 57.248 56.287 0.142 0.000 0.982 23 K CB -1.003 31.565 32.500 0.113 0.000 0.795 23 K HN 0.344 nan 8.250 nan 0.000 0.491 32 E N 0.148 120.366 120.200 0.031 0.000 2.065 32 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 32 E C 1.493 177.987 176.600 -0.177 0.000 1.016 32 E CA 1.555 57.897 56.400 -0.097 0.000 0.818 32 E CB -0.235 29.365 29.700 -0.168 0.000 0.749 32 E HN 0.400 nan 8.360 nan 0.000 0.453 33 F N 0.203 120.112 119.950 -0.068 0.000 2.407 33 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 33 F C 2.246 178.036 175.800 -0.017 0.000 1.097 33 F CA 0.549 58.493 58.000 -0.093 0.000 1.422 33 F CB -0.022 38.885 39.000 -0.156 0.000 1.067 33 F HN -0.025 nan 8.300 nan 0.000 0.539 34 V N 0.082 120.094 119.914 0.163 0.000 2.427 34 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 34 V C 2.018 178.203 176.094 0.150 0.000 1.051 34 V CA 1.687 64.091 62.300 0.174 0.000 1.048 34 V CB -0.571 31.332 31.823 0.133 0.000 0.666 34 V HN 0.311 nan 8.190 nan 0.000 0.456 35 N N 0.406 119.147 118.700 0.068 0.000 2.142 35 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 35 N C 1.969 177.489 175.510 0.016 0.000 1.023 35 N CA 1.205 54.271 53.050 0.027 0.000 0.852 35 N CB -0.352 38.126 38.487 -0.014 0.000 0.998 35 N HN 0.441 nan 8.380 nan 0.000 0.424 36 R N -0.299 120.188 120.500 -0.021 0.000 2.096 36 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 36 R C 1.915 178.273 176.300 0.097 0.000 1.127 36 R CA 0.771 56.849 56.100 -0.036 0.000 0.968 36 R CB -0.405 29.780 30.300 -0.193 0.000 0.861 36 R HN 0.163 nan 8.270 nan 0.000 0.440 37 F N 2.330 122.263 119.950 -0.030 0.000 2.095 37 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 37 F C 1.799 177.600 175.800 0.002 0.000 1.104 37 F CA 1.588 59.576 58.000 -0.019 0.000 1.232 37 F CB -0.312 38.665 39.000 -0.038 0.000 0.987 37 F HN -0.022 nan 8.300 nan 0.000 0.475 38 E N -0.610 119.570 120.200 -0.034 0.000 2.077 38 E HA -0.295 4.054 4.350 -0.000 0.000 0.193 38 E C 2.109 178.676 176.600 -0.056 0.000 0.989 38 E CA 1.328 57.660 56.400 -0.113 0.000 0.800 38 E CB -0.300 29.384 29.700 -0.028 0.000 0.746 38 E HN 0.352 nan 8.360 nan 0.000 0.452 39 Q N 0.820 120.614 119.800 -0.010 0.000 2.084 39 Q HA -0.166 4.173 4.340 -0.000 0.000 0.202 39 Q C 2.133 178.147 176.000 0.023 0.000 0.978 39 Q CA 2.181 57.986 55.803 0.004 0.000 0.844 39 Q CB -0.283 28.455 28.738 0.000 0.000 0.898 39 Q HN 0.253 nan 8.270 nan 0.000 0.426 40 S N -1.513 114.210 115.700 0.038 0.000 2.399 40 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 40 S C 1.941 176.589 174.600 0.079 0.000 1.022 40 S CA 1.235 59.482 58.200 0.078 0.000 0.983 40 S CB -0.644 62.632 63.200 0.128 0.000 0.803 40 S HN 0.205 nan 8.310 nan 0.000 0.480 41 V N 1.918 121.831 119.914 -0.002 0.000 2.453 41 V HA -0.069 4.051 4.120 -0.000 0.000 0.247 41 V C 2.631 178.785 176.094 0.100 0.000 1.048 41 V CA 1.858 64.174 62.300 0.026 0.000 1.049 41 V CB -0.634 31.155 31.823 -0.056 0.000 0.672 41 V HN 0.468 nan 8.190 nan 0.000 0.457 42 K N -0.003 120.431 120.400 0.057 0.000 2.057 42 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 42 K C 1.898 178.537 176.600 0.065 0.000 1.050 42 K CA 1.677 57.996 56.287 0.055 0.000 0.935 42 K CB -0.269 32.245 32.500 0.024 0.000 0.715 42 K HN 0.432 nan 8.250 nan 0.000 0.439 43 D N -0.141 120.304 120.400 0.075 0.000 2.144 43 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 43 D C 1.759 178.118 176.300 0.099 0.000 0.984 43 D CA 1.151 55.195 54.000 0.074 0.000 0.834 43 D CB -0.225 40.623 40.800 0.081 0.000 0.955 43 D HN 0.200 nan 8.370 nan 0.000 0.465 44 Y N 1.624 121.947 120.300 0.039 0.000 2.153 44 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 44 Y C 2.498 178.444 175.900 0.078 0.000 1.127 44 Y CA 2.015 60.150 58.100 0.059 0.000 1.131 44 Y CB -0.098 38.380 38.460 0.029 0.000 0.995 44 Y HN -0.021 nan 8.280 nan 0.000 0.505 45 S N -1.397 114.405 115.700 0.171 0.000 2.501 45 S HA 0.069 4.539 4.470 -0.000 0.000 0.220 45 S C 0.883 175.506 174.600 0.039 0.000 0.997 45 S CA 0.553 58.812 58.200 0.099 0.000 0.919 45 S CB 0.050 63.375 63.200 0.208 0.000 0.778 45 S HN 0.411 nan 8.310 nan 0.000 0.523 46 K N 0.360 120.779 120.400 0.031 0.000 3.512 46 K HA -0.124 4.196 4.320 -0.000 0.000 0.309 46 K C 0.228 176.825 176.600 -0.006 0.000 1.350 46 K CA 0.979 57.268 56.287 0.003 0.000 0.960 46 K CB -2.654 29.837 32.500 -0.015 0.000 1.290 46 K HN 0.570 nan 8.250 nan 0.000 0.454 47 S N 0.630 116.338 115.700 0.013 0.000 2.579 47 S HA 0.132 4.602 4.470 -0.000 0.000 0.275 47 S C 1.255 175.847 174.600 -0.012 0.000 1.345 47 S CA 0.000 58.195 58.200 -0.008 0.000 1.031 47 S CB 0.762 63.969 63.200 0.012 0.000 0.892 47 S HN 0.222 nan 8.310 nan 0.000 0.529 48 E N 1.834 122.015 120.200 -0.031 0.000 2.442 48 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 48 E C -0.277 176.309 176.600 -0.023 0.000 1.030 48 E CA 0.246 56.630 56.400 -0.028 0.000 0.869 48 E CB 0.133 29.810 29.700 -0.039 0.000 0.857 48 E HN 0.509 nan 8.360 nan 0.000 0.505 49 N N 0.409 119.095 118.700 -0.024 0.000 2.310 49 N HA 0.481 5.221 4.740 -0.000 0.000 0.292 49 N C -1.369 174.141 175.510 0.000 0.000 1.049 49 N CA -0.283 52.759 53.050 -0.013 0.000 0.849 49 N CB 2.295 40.769 38.487 -0.023 0.000 1.532 49 N HN -0.070 nan 8.380 nan 0.000 0.479 50 A N 1.365 124.190 122.820 0.008 0.000 2.486 50 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 50 A C -1.619 175.976 177.584 0.018 0.000 1.048 50 A CA -0.579 51.463 52.037 0.008 0.000 0.696 50 A CB 1.492 20.484 19.000 -0.013 0.000 1.278 50 A HN 0.509 nan 8.150 nan 0.000 0.405 51 L N 2.058 123.298 121.223 0.029 0.000 2.446 51 L HA 0.769 5.109 4.340 -0.000 0.000 0.268 51 L C -0.002 176.905 176.870 0.060 0.000 0.975 51 L CA -0.141 54.732 54.840 0.055 0.000 0.848 51 L CB 1.415 43.524 42.059 0.082 0.000 1.225 51 L HN 1.063 nan 8.230 nan 0.000 0.410 52 A N 6.226 129.093 122.820 0.080 0.000 2.404 52 A HA 0.693 5.013 4.320 -0.000 0.000 0.273 52 A C -0.652 177.023 177.584 0.152 0.000 1.144 52 A CA -0.087 52.033 52.037 0.139 0.000 0.806 52 A CB -0.103 19.047 19.000 0.251 0.000 1.080 52 A HN 0.777 nan 8.150 nan 0.000 0.509 53 L N 1.590 122.901 121.223 0.147 0.000 2.230 53 L HA 0.429 4.769 4.340 -0.000 0.000 0.255 53 L C 0.901 177.837 176.870 0.111 0.000 1.039 53 L CA -1.153 53.759 54.840 0.120 0.000 0.846 53 L CB 1.064 43.156 42.059 0.054 0.000 1.419 53 L HN 0.610 nan 8.230 nan 0.000 0.435 54 N N -0.133 118.618 118.700 0.086 0.000 2.309 54 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 54 N C 0.154 175.698 175.510 0.056 0.000 1.018 54 N CA 0.937 54.036 53.050 0.082 0.000 0.876 54 N CB 0.049 38.602 38.487 0.109 0.000 0.972 54 N HN 0.684 nan 8.380 nan 0.000 0.434 55 S N -2.830 112.869 115.700 -0.002 0.000 2.611 55 S HA 0.658 5.128 4.470 -0.000 0.000 0.268 55 S C 0.394 174.984 174.600 -0.017 0.000 1.156 55 S CA -0.286 57.924 58.200 0.016 0.000 0.817 55 S CB 1.192 64.389 63.200 -0.004 0.000 1.122 55 S HN 0.008 nan 8.310 nan 0.000 0.466 56 A N 1.013 123.844 122.820 0.018 0.000 1.968 56 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 56 A C 1.983 179.520 177.584 -0.078 0.000 1.169 56 A CA 2.069 54.099 52.037 -0.012 0.000 0.638 56 A CB -1.654 17.353 19.000 0.010 0.000 0.812 56 A HN 0.903 nan 8.150 nan 0.000 0.446 57 T N 0.442 114.946 114.554 -0.083 0.000 2.746 57 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 57 T C 2.223 176.834 174.700 -0.148 0.000 1.039 57 T CA 1.596 63.627 62.100 -0.115 0.000 1.142 57 T CB -0.413 68.414 68.868 -0.068 0.000 0.866 57 T HN 0.580 nan 8.240 nan 0.000 0.444 58 A N 1.413 124.061 122.820 -0.287 0.000 1.902 58 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 58 A C 2.648 180.011 177.584 -0.368 0.000 1.181 58 A CA 1.824 53.456 52.037 -0.674 0.000 0.623 58 A CB -1.101 17.154 19.000 -1.242 0.000 0.818 58 A HN 0.505 nan 8.150 nan 0.000 0.443 59 A N -0.142 122.550 122.820 -0.212 0.000 1.883 59 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 59 A C 2.178 179.691 177.584 -0.119 0.000 1.186 59 A CA 1.573 53.540 52.037 -0.117 0.000 0.624 59 A CB -0.646 18.314 19.000 -0.066 0.000 0.822 59 A HN 0.478 nan 8.150 nan 0.000 0.444 60 L N -1.690 119.459 121.223 -0.124 0.000 2.046 60 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 60 L C 2.616 179.427 176.870 -0.099 0.000 1.077 60 L CA 1.758 56.517 54.840 -0.135 0.000 0.747 60 L CB -0.787 41.180 42.059 -0.153 0.000 0.896 60 L HN 0.659 nan 8.230 nan 0.000 0.432 61 H N 0.444 119.403 119.070 -0.185 0.000 2.290 61 H HA -0.196 4.359 4.556 -0.000 0.000 0.298 61 H C 2.388 177.627 175.328 -0.149 0.000 1.087 61 H CA 1.614 57.587 56.048 -0.125 0.000 1.291 61 H CB 0.154 29.902 29.762 -0.022 0.000 1.369 61 H HN 0.219 nan 8.280 nan 0.000 0.492 62 L N 0.180 121.318 121.223 -0.142 0.000 2.083 62 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 62 L C 3.046 179.791 176.870 -0.208 0.000 1.083 62 L CA 0.747 55.484 54.840 -0.172 0.000 0.752 62 L CB -0.566 41.469 42.059 -0.039 0.000 0.899 62 L HN 0.395 nan 8.230 nan 0.000 0.433 63 A N 0.489 123.117 122.820 -0.320 0.000 1.877 63 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 63 A C 2.270 179.487 177.584 -0.611 0.000 1.186 63 A CA 1.423 53.011 52.037 -0.749 0.000 0.620 63 A CB -0.731 17.867 19.000 -0.669 0.000 0.822 63 A HN 0.330 nan 8.150 nan 0.000 0.443 64 L N -1.137 119.899 121.223 -0.312 0.000 2.042 64 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 64 L C 2.853 179.650 176.870 -0.120 0.000 1.076 64 L CA 1.944 56.674 54.840 -0.183 0.000 0.749 64 L CB -0.439 41.565 42.059 -0.092 0.000 0.893 64 L HN 0.496 nan 8.230 nan 0.000 0.432 65 R N -0.158 120.282 120.500 -0.099 0.000 2.066 65 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 65 R C 2.171 178.473 176.300 0.003 0.000 1.131 65 R CA 1.444 57.509 56.100 -0.057 0.000 0.955 65 R CB -0.187 30.023 30.300 -0.149 0.000 0.851 65 R HN 0.124 nan 8.270 nan 0.000 0.432 66 V N 1.127 121.044 119.914 0.005 0.000 2.626 66 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 66 V C 2.239 178.379 176.094 0.077 0.000 1.067 66 V CA 1.678 64.042 62.300 0.107 0.000 1.081 66 V CB -0.369 31.533 31.823 0.131 0.000 0.686 66 V HN 0.536 nan 8.190 nan 0.000 0.468 67 A N -0.548 122.248 122.820 -0.040 0.000 2.168 67 A HA 0.302 4.622 4.320 -0.000 0.000 0.215 67 A C 2.047 179.659 177.584 0.046 0.000 1.152 67 A CA 1.286 53.346 52.037 0.038 0.000 0.716 67 A CB -0.415 18.559 19.000 -0.044 0.000 0.794 67 A HN 1.170 nan 8.150 nan 0.000 0.465 68 G N -2.060 106.759 108.800 0.033 0.000 2.179 68 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 68 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 68 G C 0.160 175.073 174.900 0.022 0.000 0.990 68 G CA -0.044 45.078 45.100 0.037 0.000 0.646 68 G HN 0.763 nan 8.290 nan 0.000 0.517 69 V N 2.259 122.175 119.914 0.005 0.000 2.540 69 V HA 0.380 4.500 4.120 -0.000 0.000 0.297 69 V C 0.562 176.668 176.094 0.020 0.000 1.024 69 V CA 0.322 62.623 62.300 0.001 0.000 1.105 69 V CB 1.091 32.903 31.823 -0.018 0.000 0.938 69 V HN 0.317 nan 8.190 nan 0.000 0.482 70 K N 3.200 123.613 120.400 0.022 0.000 2.346 70 K HA 0.419 4.739 4.320 -0.000 0.000 0.238 70 K C -0.330 176.289 176.600 0.032 0.000 1.039 70 K CA -1.088 55.220 56.287 0.035 0.000 0.861 70 K CB 1.171 33.692 32.500 0.034 0.000 1.278 70 K HN 0.692 nan 8.250 nan 0.000 0.460 71 Q N 1.105 120.930 119.800 0.041 0.000 2.315 71 Q HA -0.090 4.250 4.340 -0.000 0.000 0.289 71 Q C -0.720 175.294 176.000 0.023 0.000 1.044 71 Q CA 1.039 56.864 55.803 0.036 0.000 0.920 71 Q CB 0.144 28.906 28.738 0.041 0.000 1.214 71 Q HN 0.519 nan 8.270 nan 0.000 0.392 72 D N 1.371 121.781 120.400 0.017 0.000 2.946 72 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 72 D C -0.943 175.357 176.300 -0.000 0.000 1.068 72 D CA 1.249 55.254 54.000 0.009 0.000 1.011 72 D CB -0.702 40.105 40.800 0.012 0.000 1.105 72 D HN 0.626 nan 8.370 nan 0.000 0.425 73 D N 0.030 120.428 120.400 -0.003 0.000 2.344 73 D HA 0.350 4.990 4.640 -0.000 0.000 0.244 73 D C 1.074 177.355 176.300 -0.032 0.000 1.134 73 D CA -0.036 53.956 54.000 -0.014 0.000 0.930 73 D CB 0.719 41.512 40.800 -0.012 0.000 1.175 73 D HN 0.166 nan 8.370 nan 0.000 0.437 74 I N 0.933 121.477 120.570 -0.043 0.000 2.353 74 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 74 I C -0.369 175.694 176.117 -0.091 0.000 0.992 74 I CA -0.689 60.570 61.300 -0.068 0.000 1.268 74 I CB 1.494 39.458 38.000 -0.060 0.000 1.387 74 I HN -0.136 nan 8.210 nan 0.000 0.478 75 V N 7.306 127.138 119.914 -0.135 0.000 2.483 75 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 75 V C 0.070 176.030 176.094 -0.223 0.000 1.027 75 V CA -0.615 61.590 62.300 -0.158 0.000 0.855 75 V CB 1.756 33.482 31.823 -0.162 0.000 0.995 75 V HN 0.495 nan 8.190 nan 0.000 0.424 76 L N 4.156 125.266 121.223 -0.188 0.000 2.417 76 L HA 0.790 5.130 4.340 -0.000 0.000 0.268 76 L C 0.459 177.191 176.870 -0.229 0.000 1.158 76 L CA 0.242 54.957 54.840 -0.209 0.000 0.819 76 L CB 1.114 43.084 42.059 -0.148 0.000 1.112 76 L HN 0.815 nan 8.230 nan 0.000 0.458 77 A N 1.335 124.005 122.820 -0.250 0.000 2.612 77 A HA 0.595 4.915 4.320 -0.000 0.000 0.293 77 A C -0.785 176.783 177.584 -0.027 0.000 1.075 77 A CA -0.579 51.350 52.037 -0.180 0.000 0.680 77 A CB 1.321 20.161 19.000 -0.266 0.000 1.279 77 A HN 0.521 nan 8.150 nan 0.000 0.411 78 S N 0.496 116.200 115.700 0.006 0.000 2.549 78 S HA 0.270 4.740 4.470 -0.000 0.000 0.283 78 S C 1.340 176.053 174.600 0.189 0.000 1.320 78 S CA 0.366 58.611 58.200 0.074 0.000 1.058 78 S CB 1.447 64.648 63.200 0.002 0.000 0.882 78 S HN 0.954 nan 8.310 nan 0.000 0.498 79 S N 1.883 117.723 115.700 0.234 0.000 2.404 79 S HA 0.095 4.564 4.470 -0.000 0.000 0.223 79 S C 0.434 175.156 174.600 0.203 0.000 1.040 79 S CA 0.098 58.422 58.200 0.207 0.000 0.957 79 S CB -0.136 63.238 63.200 0.289 0.000 0.826 79 S HN 0.605 nan 8.310 nan 0.000 0.491 80 F N 2.955 122.953 119.950 0.080 0.000 2.566 80 F HA 0.523 5.050 4.527 -0.000 0.000 0.349 80 F C 0.292 176.078 175.800 -0.024 0.000 1.245 80 F CA 0.115 58.169 58.000 0.091 0.000 1.169 80 F CB -0.138 38.971 39.000 0.182 0.000 1.470 80 F HN 0.096 nan 8.300 nan 0.000 0.634 81 T N 4.608 119.033 114.554 -0.216 0.000 2.658 81 T HA 0.330 4.680 4.350 -0.000 0.000 0.306 81 T C -1.819 172.488 174.700 -0.655 0.000 1.544 81 T CA -0.547 61.226 62.100 -0.546 0.000 0.991 81 T CB 0.320 68.987 68.868 -0.334 0.000 1.774 81 T HN 0.071 nan 8.240 nan 0.000 0.479 82 F N 2.171 121.454 119.950 -1.112 0.000 2.404 82 F HA 0.559 5.086 4.527 -0.000 0.000 0.339 82 F C 1.192 176.740 175.800 -0.420 0.000 1.105 82 F CA -1.730 55.639 58.000 -1.052 0.000 1.087 82 F CB 0.505 38.618 39.000 -1.478 0.000 1.143 82 F HN 0.634 nan 8.300 nan 0.000 0.491 83 I N 4.878 125.180 120.570 -0.448 0.000 2.423 83 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 83 I C 1.948 177.709 176.117 -0.593 0.000 1.151 83 I CA 1.697 62.774 61.300 -0.371 0.000 1.421 83 I CB -0.046 37.854 38.000 -0.167 0.000 1.079 83 I HN 0.799 nan 8.210 nan 0.000 0.431 84 A N -0.451 121.632 122.820 -1.229 0.000 2.024 84 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 84 A C 2.342 179.652 177.584 -0.457 0.000 1.164 84 A CA 2.083 53.625 52.037 -0.824 0.000 0.643 84 A CB -0.638 17.805 19.000 -0.928 0.000 0.806 84 A HN 0.513 nan 8.150 nan 0.000 0.451 85 S N -0.994 114.456 115.700 -0.416 0.000 2.436 85 S HA -0.031 4.438 4.470 -0.000 0.000 0.228 85 S C 1.654 176.109 174.600 -0.240 0.000 1.014 85 S CA 1.336 59.372 58.200 -0.272 0.000 0.950 85 S CB -0.044 63.008 63.200 -0.245 0.000 0.784 85 S HN 0.888 nan 8.310 nan 0.000 0.504 86 V N -1.642 118.142 119.914 -0.217 0.000 3.645 86 V HA 0.521 4.641 4.120 -0.000 0.000 0.275 86 V C 1.962 177.948 176.094 -0.180 0.000 1.356 86 V CA 0.443 62.650 62.300 -0.155 0.000 1.051 86 V CB -0.616 31.190 31.823 -0.029 0.000 0.828 86 V HN 0.277 nan 8.190 nan 0.000 0.441 87 A N 1.511 124.169 122.820 -0.269 0.000 1.948 87 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 87 A C 0.561 177.547 177.584 -0.996 0.000 1.177 87 A CA 2.416 54.188 52.037 -0.441 0.000 0.636 87 A CB -1.884 16.868 19.000 -0.412 0.000 0.815 87 A HN 0.592 nan 8.150 nan 0.000 0.449 88 P HA -0.164 nan 4.420 nan 0.000 0.217 88 P C 1.264 178.265 177.300 -0.498 0.000 1.148 88 P CA 1.008 63.505 63.100 -1.005 0.000 0.828 88 P CB -0.144 31.269 31.700 -0.479 0.000 0.783 89 I N -1.413 118.964 120.570 -0.323 0.000 2.226 89 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 89 I C 2.125 178.189 176.117 -0.088 0.000 1.100 89 I CA 1.380 62.583 61.300 -0.162 0.000 1.374 89 I CB -0.839 37.073 38.000 -0.148 0.000 1.057 89 I HN 0.058 nan 8.210 nan 0.000 0.413 90 C N -0.105 119.141 119.300 -0.090 0.000 2.440 90 C HA -0.161 4.299 4.460 -0.000 0.000 0.278 90 C C 2.692 177.752 174.990 0.117 0.000 1.295 90 C CA 0.385 59.423 59.018 0.032 0.000 1.738 90 C CB -1.206 26.571 27.740 0.061 0.000 1.987 90 C HN 0.470 nan 8.230 nan 0.000 0.492 91 Y N 0.719 120.965 120.300 -0.090 0.000 2.207 91 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 91 Y C 2.252 178.145 175.900 -0.011 0.000 1.156 91 Y CA 0.562 58.590 58.100 -0.119 0.000 1.182 91 Y CB -0.315 37.901 38.460 -0.407 0.000 0.979 91 Y HN 0.297 nan 8.280 nan 0.000 0.521 92 L N -0.087 121.232 121.223 0.159 0.000 2.592 92 L HA 0.013 4.353 4.340 -0.000 0.000 0.227 92 L C 0.488 177.412 176.870 0.089 0.000 1.127 92 L CA 0.400 55.325 54.840 0.141 0.000 0.884 92 L CB -0.194 41.932 42.059 0.113 0.000 1.065 92 L HN 0.162 nan 8.230 nan 0.000 0.457 93 K N -0.266 120.180 120.400 0.076 0.000 3.117 93 K HA -0.173 4.146 4.320 -0.000 0.000 0.269 93 K C 0.256 176.877 176.600 0.035 0.000 1.098 93 K CA 0.380 56.700 56.287 0.056 0.000 0.785 93 K CB -1.577 30.956 32.500 0.055 0.000 1.242 93 K HN 0.388 nan 8.250 nan 0.000 0.491 94 A N 0.970 123.801 122.820 0.019 0.000 2.252 94 A HA 0.566 4.886 4.320 -0.000 0.000 0.305 94 A C -0.021 177.554 177.584 -0.015 0.000 1.097 94 A CA -0.445 51.588 52.037 -0.006 0.000 0.849 94 A CB 0.596 19.578 19.000 -0.030 0.000 1.142 94 A HN 0.093 nan 8.150 nan 0.000 0.499 95 K N 1.717 122.095 120.400 -0.037 0.000 2.265 95 K HA 0.435 4.755 4.320 -0.000 0.000 0.267 95 K C -2.875 173.644 176.600 -0.134 0.000 0.994 95 K CA -2.198 54.060 56.287 -0.047 0.000 0.860 95 K CB 1.485 33.969 32.500 -0.027 0.000 1.099 95 K HN 0.480 nan 8.250 nan 0.000 0.448 96 P HA 0.253 nan 4.420 nan 0.000 0.284 96 P C -0.595 176.362 177.300 -0.571 0.000 1.253 96 P CA -0.590 62.193 63.100 -0.528 0.000 0.800 96 P CB 1.216 32.439 31.700 -0.796 0.000 0.961 97 V N 4.243 123.780 119.914 -0.629 0.000 2.419 97 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 97 V C -0.178 175.655 176.094 -0.434 0.000 1.017 97 V CA -0.395 61.691 62.300 -0.357 0.000 0.844 97 V CB 0.487 32.228 31.823 -0.137 0.000 1.011 97 V HN 0.366 nan 8.190 nan 0.000 0.429 98 F N 4.904 124.829 119.950 -0.043 0.000 2.384 98 F HA 0.625 5.152 4.527 -0.000 0.000 0.338 98 F C 0.383 176.198 175.800 0.024 0.000 1.103 98 F CA -0.487 57.486 58.000 -0.046 0.000 1.157 98 F CB 1.095 40.053 39.000 -0.070 0.000 1.167 98 F HN 0.236 nan 8.300 nan 0.000 0.529 99 I N 1.985 122.671 120.570 0.193 0.000 2.465 99 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 99 I C -0.209 175.981 176.117 0.122 0.000 1.014 99 I CA -0.938 60.438 61.300 0.128 0.000 1.093 99 I CB 1.529 39.558 38.000 0.050 0.000 1.267 99 I HN 0.507 nan 8.210 nan 0.000 0.431 100 D N 3.887 124.333 120.400 0.076 0.000 2.369 100 D HA 0.157 4.797 4.640 -0.000 0.000 0.241 100 D C -0.352 176.008 176.300 0.100 0.000 1.271 100 D CA -0.072 53.964 54.000 0.060 0.000 0.942 100 D CB 1.315 42.100 40.800 -0.025 0.000 1.129 100 D HN 0.673 nan 8.370 nan 0.000 0.476 101 C N 0.020 119.389 119.300 0.115 0.000 2.423 101 C HA 0.797 5.257 4.460 -0.000 0.000 0.378 101 C C 0.044 175.135 174.990 0.169 0.000 1.244 101 C CA -0.673 58.460 59.018 0.191 0.000 1.978 101 C CB 0.968 28.921 27.740 0.354 0.000 2.252 101 C HN 0.680 nan 8.230 nan 0.000 0.526 102 D N -0.374 120.163 120.400 0.229 0.000 2.624 102 D HA 0.250 4.890 4.640 -0.000 0.000 0.257 102 D C 0.993 177.495 176.300 0.336 0.000 1.167 102 D CA -0.274 53.853 54.000 0.212 0.000 1.086 102 D CB -0.033 40.857 40.800 0.151 0.000 1.210 102 D HN 0.712 nan 8.370 nan 0.000 0.631 103 E N -0.516 119.846 120.200 0.269 0.000 2.515 103 E HA -0.128 4.222 4.350 -0.000 0.000 0.201 103 E C 1.119 177.764 176.600 0.076 0.000 1.071 103 E CA 1.175 57.735 56.400 0.267 0.000 0.880 103 E CB -0.913 28.912 29.700 0.208 0.000 0.828 103 E HN 0.573 nan 8.360 nan 0.000 0.540 104 T N -4.005 110.613 114.554 0.107 0.000 3.060 104 T HA 0.076 4.426 4.350 -0.000 0.000 0.249 104 T C 0.764 175.523 174.700 0.098 0.000 1.079 104 T CA 0.196 62.300 62.100 0.007 0.000 1.013 104 T CB -0.695 68.230 68.868 0.096 0.000 0.975 104 T HN 0.383 nan 8.240 nan 0.000 0.518 105 Y N -0.337 120.141 120.300 0.296 0.000 4.839 105 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 105 Y C 0.246 176.414 175.900 0.446 0.000 0.883 105 Y CA 0.005 58.384 58.100 0.466 0.000 1.671 105 Y CB -1.699 37.035 38.460 0.457 0.000 1.041 105 Y HN 0.344 nan 8.280 nan 0.000 0.450 106 N N 1.296 120.249 118.700 0.420 0.000 2.483 106 N HA 0.437 5.177 4.740 -0.000 0.000 0.285 106 N C -0.034 175.594 175.510 0.196 0.000 1.210 106 N CA -0.688 52.521 53.050 0.265 0.000 0.931 106 N CB 0.988 39.578 38.487 0.172 0.000 1.220 106 N HN 0.073 nan 8.380 nan 0.000 0.542 107 I N 0.847 121.487 120.570 0.115 0.000 2.996 107 I HA -0.225 3.944 4.170 -0.000 0.000 0.310 107 I C 0.745 176.902 176.117 0.066 0.000 1.225 107 I CA 0.622 61.968 61.300 0.076 0.000 1.442 107 I CB -0.210 37.798 38.000 0.013 0.000 1.334 107 I HN 0.469 nan 8.210 nan 0.000 0.550 108 D N 5.489 125.930 120.400 0.068 0.000 2.390 108 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 108 D C 1.015 177.328 176.300 0.021 0.000 1.144 108 D CA -0.417 53.617 54.000 0.055 0.000 0.880 108 D CB 1.310 42.143 40.800 0.055 0.000 1.182 108 D HN 0.281 nan 8.370 nan 0.000 0.451 109 V N 3.714 123.639 119.914 0.018 0.000 2.332 109 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 109 V C 1.618 177.703 176.094 -0.014 0.000 1.055 109 V CA 1.852 64.151 62.300 -0.002 0.000 1.038 109 V CB -0.452 31.375 31.823 0.006 0.000 0.651 109 V HN 0.708 nan 8.190 nan 0.000 0.450 110 D N -0.085 120.313 120.400 -0.003 0.000 2.144 110 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 110 D C 2.177 178.458 176.300 -0.031 0.000 0.978 110 D CA 1.070 55.063 54.000 -0.012 0.000 0.833 110 D CB -0.104 40.699 40.800 0.005 0.000 0.961 110 D HN 0.357 nan 8.370 nan 0.000 0.470 111 L N 0.435 121.647 121.223 -0.019 0.000 2.141 111 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 111 L C 2.455 179.243 176.870 -0.137 0.000 1.094 111 L CA 0.349 55.169 54.840 -0.034 0.000 0.763 111 L CB -0.326 41.751 42.059 0.029 0.000 0.908 111 L HN 0.069 nan 8.230 nan 0.000 0.437 112 L N 0.196 121.358 121.223 -0.101 0.000 2.017 112 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 112 L C 2.491 179.263 176.870 -0.163 0.000 1.073 112 L CA 1.850 56.611 54.840 -0.131 0.000 0.745 112 L CB -0.480 41.529 42.059 -0.082 0.000 0.894 112 L HN 0.065 nan 8.230 nan 0.000 0.432 113 K N -0.815 119.514 120.400 -0.119 0.000 2.057 113 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 113 K C 2.041 178.551 176.600 -0.151 0.000 1.049 113 K CA 1.592 57.813 56.287 -0.109 0.000 0.931 113 K CB -0.542 31.919 32.500 -0.066 0.000 0.714 113 K HN 0.253 nan 8.250 nan 0.000 0.440 114 L N 1.284 122.403 121.223 -0.174 0.000 2.012 114 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 114 L C 2.203 178.820 176.870 -0.422 0.000 1.073 114 L CA 1.961 56.677 54.840 -0.206 0.000 0.748 114 L CB -0.769 41.212 42.059 -0.130 0.000 0.891 114 L HN 0.151 nan 8.230 nan 0.000 0.431 115 A N -0.413 121.962 122.820 -0.743 0.000 1.902 115 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 115 A C 2.287 179.629 177.584 -0.402 0.000 1.181 115 A CA 2.115 53.549 52.037 -1.005 0.000 0.623 115 A CB -0.863 17.606 19.000 -0.886 0.000 0.818 115 A HN 0.539 nan 8.150 nan 0.000 0.443 116 I N -0.610 119.800 120.570 -0.267 0.000 2.252 116 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 116 I C 2.532 178.583 176.117 -0.110 0.000 1.102 116 I CA 1.764 62.974 61.300 -0.151 0.000 1.385 116 I CB -0.249 37.681 38.000 -0.116 0.000 1.064 116 I HN 0.390 nan 8.210 nan 0.000 0.414 117 K N 1.295 121.629 120.400 -0.111 0.000 2.147 117 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 117 K C 1.593 178.169 176.600 -0.040 0.000 1.049 117 K CA 1.573 57.821 56.287 -0.064 0.000 0.936 117 K CB 0.044 32.511 32.500 -0.056 0.000 0.722 117 K HN 0.355 nan 8.250 nan 0.000 0.446 118 E N -0.175 119.998 120.200 -0.045 0.000 2.479 118 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 118 E C -0.350 176.268 176.600 0.031 0.000 1.049 118 E CA -0.478 55.936 56.400 0.022 0.000 0.870 118 E CB 0.370 30.139 29.700 0.115 0.000 0.944 118 E HN 0.213 nan 8.360 nan 0.000 0.492 119 C N 1.977 121.272 119.300 -0.008 0.000 2.632 119 C HA 0.103 4.563 4.460 -0.000 0.000 0.415 119 C C 1.991 176.983 174.990 0.003 0.000 1.332 119 C CA 0.528 59.547 59.018 0.001 0.000 1.874 119 C CB 0.397 28.120 27.740 -0.028 0.000 2.596 119 C HN 0.622 nan 8.230 nan 0.000 0.590 120 E N 3.810 124.016 120.200 0.011 0.000 2.049 120 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 120 E C 0.798 177.398 176.600 0.000 0.000 1.007 120 E CA 2.051 58.455 56.400 0.008 0.000 0.809 120 E CB -0.186 29.520 29.700 0.010 0.000 0.749 120 E HN 0.884 nan 8.360 nan 0.000 0.450 121 K N -1.214 119.183 120.400 -0.005 0.000 2.395 121 K HA 0.538 4.857 4.320 -0.000 0.000 0.245 121 K C -0.430 176.160 176.600 -0.017 0.000 1.017 121 K CA -0.880 55.401 56.287 -0.009 0.000 0.852 121 K CB 1.954 34.450 32.500 -0.007 0.000 1.311 121 K HN 0.031 nan 8.250 nan 0.000 0.452 122 K N 2.477 122.866 120.400 -0.017 0.000 2.383 122 K HA 0.133 4.453 4.320 -0.000 0.000 0.286 122 K C -1.966 174.617 176.600 -0.029 0.000 1.051 122 K CA -1.374 54.898 56.287 -0.024 0.000 0.974 122 K CB 0.340 32.829 32.500 -0.018 0.000 0.968 122 K HN 0.455 nan 8.250 nan 0.000 0.475 123 P HA 0.015 nan 4.420 nan 0.000 0.268 123 P C -0.218 177.057 177.300 -0.041 0.000 1.204 123 P CA -0.238 62.832 63.100 -0.050 0.000 0.768 123 P CB 0.937 32.595 31.700 -0.070 0.000 0.842 124 K N 1.110 121.487 120.400 -0.039 0.000 2.116 124 K HA 0.169 4.489 4.320 -0.000 0.000 0.203 124 K C 1.041 177.625 176.600 -0.026 0.000 1.052 124 K CA 0.906 57.178 56.287 -0.025 0.000 0.952 124 K CB -0.041 32.446 32.500 -0.021 0.000 0.729 124 K HN 0.666 nan 8.250 nan 0.000 0.446 125 A N 0.354 123.147 122.820 -0.047 0.000 2.588 125 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 125 A C -1.931 175.608 177.584 -0.075 0.000 1.136 125 A CA -0.745 51.264 52.037 -0.047 0.000 0.681 125 A CB 1.233 20.205 19.000 -0.046 0.000 1.282 125 A HN 0.059 nan 8.150 nan 0.000 0.421 126 L N 0.423 121.604 121.223 -0.071 0.000 2.438 126 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 126 L C -1.566 175.245 176.870 -0.098 0.000 0.972 126 L CA -0.211 54.572 54.840 -0.094 0.000 0.831 126 L CB 1.360 43.368 42.059 -0.084 0.000 1.273 126 L HN 0.569 nan 8.230 nan 0.000 0.405 127 I N 6.056 126.550 120.570 -0.127 0.000 2.306 127 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 127 I C -0.842 175.187 176.117 -0.147 0.000 1.036 127 I CA -0.600 60.619 61.300 -0.135 0.000 1.221 127 I CB 1.439 39.347 38.000 -0.153 0.000 1.385 127 I HN 0.487 nan 8.210 nan 0.000 0.472 128 L N 7.304 128.425 121.223 -0.169 0.000 2.265 128 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 128 L C 0.011 176.682 176.870 -0.333 0.000 1.033 128 L CA 0.387 55.089 54.840 -0.231 0.000 0.814 128 L CB 1.335 43.241 42.059 -0.255 0.000 1.203 128 L HN 0.407 nan 8.230 nan 0.000 0.423 129 T N 4.289 118.678 114.554 -0.275 0.000 2.845 129 T HA 0.336 4.686 4.350 -0.000 0.000 0.288 129 T C -0.354 174.166 174.700 -0.300 0.000 0.980 129 T CA -0.118 61.820 62.100 -0.270 0.000 1.071 129 T CB 0.189 68.932 68.868 -0.208 0.000 0.941 129 T HN 0.392 nan 8.240 nan 0.000 0.487 130 H N 3.291 122.328 119.070 -0.055 0.000 2.680 130 H HA 0.267 4.823 4.556 -0.000 0.000 0.260 130 H C -0.202 175.121 175.328 -0.008 0.000 1.328 130 H CA -0.730 55.312 56.048 -0.010 0.000 1.269 130 H CB 0.226 29.984 29.762 -0.007 0.000 1.446 130 H HN 0.283 nan 8.280 nan 0.000 0.527 131 L N 3.113 124.386 121.223 0.083 0.000 2.513 131 L HA -0.064 4.276 4.340 -0.000 0.000 0.272 131 L C 0.217 177.183 176.870 0.160 0.000 1.187 131 L CA 0.617 55.430 54.840 -0.045 0.000 0.895 131 L CB -0.384 41.619 42.059 -0.095 0.000 1.147 131 L HN 0.623 nan 8.230 nan 0.000 0.483 132 Y N 3.260 123.681 120.300 0.202 0.000 4.324 132 Y HA -0.289 4.261 4.550 -0.000 0.000 0.224 132 Y C 1.624 177.650 175.900 0.210 0.000 1.113 132 Y CA 0.793 59.031 58.100 0.230 0.000 1.887 132 Y CB -1.734 36.877 38.460 0.253 0.000 1.602 132 Y HN 0.948 nan 8.280 nan 0.000 0.654 133 G N -1.324 107.632 108.800 0.260 0.000 2.241 133 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 133 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 133 G C 0.061 175.051 174.900 0.151 0.000 0.998 133 G CA -0.013 45.201 45.100 0.190 0.000 0.621 133 G HN 0.373 nan 8.290 nan 0.000 0.519 134 N N 1.620 120.439 118.700 0.198 0.000 2.458 134 N HA 0.517 5.257 4.740 -0.000 0.000 0.258 134 N C 0.569 176.166 175.510 0.146 0.000 1.219 134 N CA 0.833 53.970 53.050 0.146 0.000 0.902 134 N CB 1.074 39.656 38.487 0.159 0.000 1.076 134 N HN 0.859 nan 8.380 nan 0.000 0.455 135 A N 1.000 123.873 122.820 0.087 0.000 2.388 135 A HA 0.622 4.942 4.320 -0.000 0.000 0.257 135 A C 0.442 178.118 177.584 0.154 0.000 1.095 135 A CA -0.485 51.582 52.037 0.050 0.000 0.791 135 A CB 0.192 19.242 19.000 0.082 0.000 1.029 135 A HN 0.730 nan 8.150 nan 0.000 0.489 136 A N 1.745 124.682 122.820 0.195 0.000 2.246 136 A HA 0.539 4.859 4.320 -0.000 0.000 0.291 136 A C 0.267 177.829 177.584 -0.036 0.000 1.103 136 A CA -0.610 51.486 52.037 0.099 0.000 0.844 136 A CB 0.240 19.270 19.000 0.049 0.000 1.136 136 A HN 0.741 nan 8.150 nan 0.000 0.500 137 K N 1.436 121.818 120.400 -0.030 0.000 2.083 137 K HA 0.080 4.400 4.320 -0.000 0.000 0.246 137 K C 0.553 177.003 176.600 -0.250 0.000 1.160 137 K CA -0.306 55.955 56.287 -0.043 0.000 1.060 137 K CB 0.079 32.597 32.500 0.029 0.000 1.417 137 K HN 0.544 nan 8.250 nan 0.000 0.329 138 M N 0.920 120.084 119.600 -0.728 0.000 2.117 138 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 138 M C 1.001 177.045 176.300 -0.426 0.000 1.065 138 M CA 1.623 56.395 55.300 -0.880 0.000 1.114 138 M CB -0.594 30.869 32.600 -1.896 0.000 1.361 138 M HN 0.417 nan 8.290 nan 0.000 0.408 139 D N 0.617 120.892 120.400 -0.207 0.000 2.104 139 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 139 D C 2.010 178.313 176.300 0.005 0.000 0.994 139 D CA 1.396 55.420 54.000 0.041 0.000 0.830 139 D CB -0.152 40.754 40.800 0.176 0.000 0.959 139 D HN 0.384 nan 8.370 nan 0.000 0.452 140 E N 0.284 120.479 120.200 -0.008 0.000 2.047 140 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 140 E C 2.340 178.920 176.600 -0.033 0.000 0.987 140 E CA 0.469 56.864 56.400 -0.008 0.000 0.799 140 E CB -0.155 29.546 29.700 0.001 0.000 0.752 140 E HN 0.328 nan 8.360 nan 0.000 0.449 141 I N 0.098 120.627 120.570 -0.068 0.000 2.315 141 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 141 I C 2.062 178.146 176.117 -0.054 0.000 1.117 141 I CA 0.591 61.848 61.300 -0.071 0.000 1.404 141 I CB -0.178 37.761 38.000 -0.103 0.000 1.071 141 I HN 0.002 nan 8.210 nan 0.000 0.419 142 V N 0.932 120.815 119.914 -0.051 0.000 2.343 142 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 142 V C 2.547 178.644 176.094 0.005 0.000 1.051 142 V CA 2.217 64.517 62.300 -0.001 0.000 1.036 142 V CB -0.579 31.277 31.823 0.054 0.000 0.654 142 V HN 0.438 nan 8.190 nan 0.000 0.451 143 E N 0.603 120.805 120.200 0.004 0.000 2.051 143 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 143 E C 1.969 178.566 176.600 -0.005 0.000 0.991 143 E CA 1.693 58.096 56.400 0.007 0.000 0.799 143 E CB -0.400 29.308 29.700 0.012 0.000 0.748 143 E HN 0.584 nan 8.360 nan 0.000 0.449 144 I N 0.002 120.562 120.570 -0.016 0.000 2.208 144 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 144 I C 2.294 178.396 176.117 -0.026 0.000 1.097 144 I CA 1.020 62.306 61.300 -0.025 0.000 1.363 144 I CB -0.293 37.686 38.000 -0.036 0.000 1.051 144 I HN 0.308 nan 8.210 nan 0.000 0.413 145 C N 0.361 119.646 119.300 -0.025 0.000 2.457 145 C HA -0.128 4.332 4.460 -0.000 0.000 0.278 145 C C 2.834 177.817 174.990 -0.012 0.000 1.309 145 C CA 0.648 59.653 59.018 -0.022 0.000 1.735 145 C CB -0.835 26.894 27.740 -0.019 0.000 1.992 145 C HN 0.455 nan 8.230 nan 0.000 0.493 146 K N 1.274 121.670 120.400 -0.006 0.000 2.002 146 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 146 K C 2.007 178.604 176.600 -0.006 0.000 1.048 146 K CA 1.934 58.220 56.287 -0.003 0.000 0.930 146 K CB -0.267 32.235 32.500 0.003 0.000 0.714 146 K HN 0.313 nan 8.250 nan 0.000 0.438 147 E N 0.989 121.185 120.200 -0.007 0.000 2.160 147 E HA -0.151 4.198 4.350 -0.000 0.000 0.195 147 E C 0.957 177.550 176.600 -0.012 0.000 0.991 147 E CA 1.450 57.844 56.400 -0.009 0.000 0.810 147 E CB -0.021 29.673 29.700 -0.009 0.000 0.742 147 E HN 0.335 nan 8.360 nan 0.000 0.466 148 N N 0.572 119.262 118.700 -0.017 0.000 2.230 148 N HA -0.011 4.729 4.740 -0.000 0.000 0.202 148 N C -0.518 174.982 175.510 -0.017 0.000 1.119 148 N CA 0.748 53.786 53.050 -0.020 0.000 0.851 148 N CB 0.409 38.878 38.487 -0.031 0.000 0.990 148 N HN 0.126 nan 8.380 nan 0.000 0.497 149 D N 0.826 121.219 120.400 -0.011 0.000 2.699 149 D HA -0.176 4.464 4.640 -0.000 0.000 0.239 149 D C -0.922 175.374 176.300 -0.006 0.000 1.136 149 D CA 0.503 54.499 54.000 -0.006 0.000 0.668 149 D CB -1.377 39.420 40.800 -0.005 0.000 1.060 149 D HN 0.338 nan 8.370 nan 0.000 0.429 150 I N 0.441 121.005 120.570 -0.010 0.000 2.339 150 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 150 I C 0.602 176.721 176.117 0.002 0.000 0.994 150 I CA -1.286 60.007 61.300 -0.012 0.000 1.191 150 I CB 1.755 39.737 38.000 -0.030 0.000 1.343 150 I HN -0.194 nan 8.210 nan 0.000 0.458 151 V N 7.063 126.988 119.914 0.019 0.000 2.485 151 V HA -0.039 4.081 4.120 -0.000 0.000 0.287 151 V C 0.113 176.236 176.094 0.048 0.000 1.022 151 V CA -0.069 62.264 62.300 0.056 0.000 1.067 151 V CB 0.825 32.708 31.823 0.099 0.000 0.967 151 V HN 0.373 nan 8.190 nan 0.000 0.479 152 L N 8.067 129.324 121.223 0.056 0.000 2.264 152 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 152 L C -0.339 176.583 176.870 0.086 0.000 1.044 152 L CA 0.407 55.269 54.840 0.038 0.000 0.807 152 L CB 0.709 42.781 42.059 0.023 0.000 1.192 152 L HN 0.518 nan 8.230 nan 0.000 0.425 153 I N 4.950 125.548 120.570 0.046 0.000 2.382 153 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 153 I C -0.298 175.807 176.117 -0.021 0.000 1.002 153 I CA -0.509 60.827 61.300 0.059 0.000 1.135 153 I CB 1.484 39.484 38.000 -0.001 0.000 1.288 153 I HN 0.577 nan 8.210 nan 0.000 0.448 154 E N 4.527 124.723 120.200 -0.007 0.000 2.167 154 E HA 0.098 4.447 4.350 -0.000 0.000 0.284 154 E C -0.789 175.760 176.600 -0.085 0.000 1.016 154 E CA -0.460 55.909 56.400 -0.051 0.000 0.817 154 E CB 1.198 30.939 29.700 0.069 0.000 1.080 154 E HN 0.386 nan 8.360 nan 0.000 0.397 155 D N 2.950 123.268 120.400 -0.138 0.000 2.468 155 D HA 0.159 4.799 4.640 -0.000 0.000 0.218 155 D C -0.332 175.934 176.300 -0.057 0.000 1.155 155 D CA -0.378 53.549 54.000 -0.122 0.000 0.924 155 D CB 0.465 41.172 40.800 -0.156 0.000 1.029 155 D HN 0.406 nan 8.370 nan 0.000 0.515 156 A N 3.317 126.135 122.820 -0.003 0.000 2.833 156 A HA 0.539 4.859 4.320 -0.000 0.000 0.293 156 A C 1.809 179.435 177.584 0.070 0.000 1.338 156 A CA 0.237 52.345 52.037 0.118 0.000 0.959 156 A CB -0.214 18.905 19.000 0.198 0.000 1.094 156 A HN 0.579 nan 8.150 nan 0.000 0.569 157 A N 0.627 123.438 122.820 -0.015 0.000 1.917 157 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 157 A C 1.635 179.148 177.584 -0.117 0.000 1.182 157 A CA 1.895 53.903 52.037 -0.049 0.000 0.633 157 A CB -0.231 18.746 19.000 -0.037 0.000 0.819 157 A HN 0.607 nan 8.150 nan 0.000 0.448 158 E N -1.373 118.775 120.200 -0.087 0.000 2.481 158 E HA 0.360 4.710 4.350 -0.000 0.000 0.198 158 E C 0.888 177.422 176.600 -0.111 0.000 1.027 158 E CA 0.333 56.660 56.400 -0.121 0.000 0.900 158 E CB 0.336 30.054 29.700 0.031 0.000 0.993 158 E HN 0.538 nan 8.360 nan 0.000 0.482 159 A N 1.006 123.789 122.820 -0.061 0.000 2.500 159 A HA 0.159 4.479 4.320 -0.000 0.000 0.267 159 A C 0.337 177.854 177.584 -0.113 0.000 1.290 159 A CA -0.401 51.619 52.037 -0.028 0.000 0.928 159 A CB 0.043 19.076 19.000 0.055 0.000 1.066 159 A HN 0.147 nan 8.150 nan 0.000 0.516 160 L N 0.652 121.695 121.223 -0.301 0.000 2.477 160 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 160 L C 1.127 177.762 176.870 -0.392 0.000 1.157 160 L CA 1.699 56.201 54.840 -0.563 0.000 0.889 160 L CB 0.150 41.671 42.059 -0.897 0.000 1.158 160 L HN 0.738 nan 8.230 nan 0.000 0.473 161 G N 2.357 111.024 108.800 -0.222 0.000 2.179 161 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.220 161 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.220 161 G C 0.350 175.366 174.900 0.192 0.000 0.990 161 G CA 0.106 45.276 45.100 0.116 0.000 0.646 161 G HN 0.797 nan 8.290 nan 0.000 0.517 162 S N 0.038 115.710 115.700 -0.047 0.000 2.585 162 S HA 0.852 5.322 4.470 -0.000 0.000 0.277 162 S C -0.649 173.833 174.600 -0.196 0.000 1.241 162 S CA -0.152 58.063 58.200 0.026 0.000 1.041 162 S CB 1.103 64.290 63.200 -0.021 0.000 0.987 162 S HN 0.325 nan 8.310 nan 0.000 0.512 163 F N 1.015 121.015 119.950 0.083 0.000 2.599 163 F HA 0.461 4.988 4.527 -0.000 0.000 0.311 163 F C -0.744 175.154 175.800 0.163 0.000 1.076 163 F CA -0.956 57.122 58.000 0.130 0.000 0.937 163 F CB 1.396 40.447 39.000 0.084 0.000 1.282 163 F HN 0.551 nan 8.300 nan 0.000 0.460 164 Y N 2.378 122.853 120.300 0.291 0.000 2.326 164 Y HA 0.381 4.931 4.550 -0.000 0.000 0.329 164 Y C -0.091 175.982 175.900 0.288 0.000 0.973 164 Y CA -1.443 56.767 58.100 0.184 0.000 1.162 164 Y CB 1.059 39.497 38.460 -0.038 0.000 1.147 164 Y HN 0.661 nan 8.280 nan 0.000 0.456 165 K N 5.339 125.639 120.400 -0.167 0.000 3.156 165 K HA -0.359 3.961 4.320 -0.000 0.000 0.266 165 K C -0.026 176.628 176.600 0.090 0.000 0.966 165 K CA 1.317 57.550 56.287 -0.089 0.000 0.719 165 K CB -1.430 31.001 32.500 -0.114 0.000 1.333 165 K HN 1.073 nan 8.250 nan 0.000 0.468 166 N N -1.242 117.528 118.700 0.116 0.000 2.753 166 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 166 N C -0.262 175.417 175.510 0.281 0.000 1.097 166 N CA 1.672 54.779 53.050 0.095 0.000 0.786 166 N CB -0.405 38.068 38.487 -0.023 0.000 1.137 166 N HN 0.541 nan 8.380 nan 0.000 0.566 167 K N 0.879 121.532 120.400 0.421 0.000 2.274 167 K HA 0.689 5.009 4.320 -0.000 0.000 0.262 167 K C -0.383 176.434 176.600 0.361 0.000 0.961 167 K CA -0.491 55.983 56.287 0.311 0.000 0.833 167 K CB 1.139 33.672 32.500 0.056 0.000 1.102 167 K HN 0.153 nan 8.250 nan 0.000 0.436 168 A N 5.235 128.094 122.820 0.064 0.000 2.524 168 A HA 0.143 4.463 4.320 -0.000 0.000 0.250 168 A C 0.159 177.734 177.584 -0.015 0.000 1.078 168 A CA -0.211 51.574 52.037 -0.420 0.000 0.761 168 A CB -0.162 18.600 19.000 -0.396 0.000 1.012 168 A HN 0.813 nan 8.150 nan 0.000 0.500 169 L N 2.117 123.306 121.223 -0.057 0.000 2.514 169 L HA 0.296 4.636 4.340 -0.000 0.000 0.280 169 L C 1.587 178.560 176.870 0.172 0.000 1.223 169 L CA 1.371 56.241 54.840 0.050 0.000 0.864 169 L CB 0.241 42.114 42.059 -0.309 0.000 1.118 169 L HN 1.204 nan 8.230 nan 0.000 0.494 170 G N 1.193 110.124 108.800 0.218 0.000 2.232 170 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.226 170 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.226 170 G C 0.680 175.604 174.900 0.039 0.000 0.996 170 G CA 0.329 45.461 45.100 0.054 0.000 0.626 170 G HN 0.712 nan 8.290 nan 0.000 0.509 171 T N -2.228 112.380 114.554 0.090 0.000 3.134 171 T HA 0.558 4.908 4.350 -0.000 0.000 0.260 171 T C 1.539 176.152 174.700 -0.146 0.000 1.027 171 T CA 0.609 62.674 62.100 -0.058 0.000 0.913 171 T CB -0.203 68.589 68.868 -0.127 0.000 1.046 171 T HN 0.138 nan 8.240 nan 0.000 0.553 172 F N 2.267 122.203 119.950 -0.023 0.000 2.374 172 F HA 0.452 4.979 4.527 -0.000 0.000 0.291 172 F C 1.977 177.753 175.800 -0.040 0.000 1.084 172 F CA -0.133 57.850 58.000 -0.028 0.000 1.413 172 F CB -0.498 38.479 39.000 -0.037 0.000 1.099 172 F HN 0.344 nan 8.300 nan 0.000 0.534 173 G N -0.642 108.250 108.800 0.154 0.000 2.580 173 G HA2 0.161 4.121 3.960 -0.000 0.000 0.278 173 G HA3 0.161 4.121 3.960 -0.000 0.000 0.278 173 G C 0.521 175.403 174.900 -0.030 0.000 1.212 173 G CA -0.210 44.928 45.100 0.065 0.000 0.939 173 G HN 0.115 nan 8.290 nan 0.000 0.513 174 E N -1.010 119.156 120.200 -0.057 0.000 2.153 174 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 174 E C -0.210 176.034 176.600 -0.593 0.000 0.988 174 E CA 0.946 57.174 56.400 -0.287 0.000 0.811 174 E CB -0.123 29.466 29.700 -0.186 0.000 0.746 174 E HN 0.293 nan 8.360 nan 0.000 0.466 175 F N -1.678 118.249 119.950 -0.037 0.000 2.588 175 F HA 0.676 5.203 4.527 -0.000 0.000 0.310 175 F C 0.444 176.190 175.800 -0.090 0.000 1.082 175 F CA -0.593 57.371 58.000 -0.060 0.000 0.929 175 F CB 2.378 41.344 39.000 -0.056 0.000 1.254 175 F HN -0.132 nan 8.300 nan 0.000 0.455 176 G N 0.633 109.455 108.800 0.036 0.000 2.563 176 G HA2 0.689 4.649 3.960 -0.000 0.000 0.302 176 G HA3 0.689 4.649 3.960 -0.000 0.000 0.302 176 G C -2.220 172.518 174.900 -0.270 0.000 1.301 176 G CA -0.926 44.086 45.100 -0.146 0.000 0.965 176 G HN 0.522 nan 8.290 nan 0.000 0.480 177 V N 0.985 120.678 119.914 -0.369 0.000 2.686 177 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 177 V C -1.330 174.540 176.094 -0.373 0.000 1.065 177 V CA -0.678 61.429 62.300 -0.321 0.000 0.894 177 V CB 1.498 33.232 31.823 -0.149 0.000 1.004 177 V HN 0.744 nan 8.190 nan 0.000 0.424 178 Y N 1.720 121.992 120.300 -0.047 0.000 2.485 178 Y HA 0.706 5.256 4.550 -0.000 0.000 0.345 178 Y C 0.454 176.257 175.900 -0.161 0.000 0.998 178 Y CA -0.636 57.364 58.100 -0.165 0.000 1.059 178 Y CB 2.463 40.791 38.460 -0.219 0.000 1.234 178 Y HN 0.573 nan 8.280 nan 0.000 0.461 179 S N 0.523 116.124 115.700 -0.165 0.000 2.638 179 S HA 0.494 4.964 4.470 -0.000 0.000 0.302 179 S C -0.858 173.459 174.600 -0.472 0.000 1.096 179 S CA -0.353 57.785 58.200 -0.102 0.000 0.953 179 S CB 0.792 63.981 63.200 -0.018 0.000 1.107 179 S HN 0.626 nan 8.310 nan 0.000 0.503 180 Y N 0.749 121.080 120.300 0.051 0.000 2.448 180 Y HA 0.394 4.944 4.550 -0.000 0.000 0.257 180 Y C 0.649 176.592 175.900 0.071 0.000 1.089 180 Y CA -0.344 57.780 58.100 0.040 0.000 1.245 180 Y CB 0.353 38.878 38.460 0.109 0.000 1.282 180 Y HN 0.552 nan 8.280 nan 0.000 0.529 181 N N -0.030 118.789 118.700 0.198 0.000 2.365 181 N HA 0.410 5.150 4.740 -0.000 0.000 0.257 181 N C 0.397 176.005 175.510 0.163 0.000 1.287 181 N CA 0.352 53.512 53.050 0.183 0.000 0.882 181 N CB 1.307 39.890 38.487 0.161 0.000 1.250 181 N HN 0.292 nan 8.380 nan 0.000 0.507 182 G N 1.209 110.107 108.800 0.162 0.000 2.697 182 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.240 182 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.240 182 G C -0.225 174.740 174.900 0.108 0.000 1.346 182 G CA -0.307 44.885 45.100 0.153 0.000 0.887 182 G HN 0.473 nan 8.290 nan 0.000 0.569 183 N N -0.252 118.487 118.700 0.065 0.000 2.351 183 N HA 0.197 4.937 4.740 -0.000 0.000 0.254 183 N C 0.364 175.897 175.510 0.040 0.000 1.241 183 N CA -0.258 52.810 53.050 0.029 0.000 0.883 183 N CB 0.890 39.297 38.487 -0.133 0.000 1.202 183 N HN 0.603 nan 8.380 nan 0.000 0.512 184 K N 0.909 121.342 120.400 0.054 0.000 2.436 184 K HA 0.040 4.359 4.320 -0.000 0.000 0.275 184 K C 1.177 177.818 176.600 0.068 0.000 0.999 184 K CA -0.126 56.191 56.287 0.049 0.000 0.980 184 K CB 0.561 33.092 32.500 0.052 0.000 0.919 184 K HN 0.026 nan 8.250 nan 0.000 0.484 185 I N 4.214 124.823 120.570 0.065 0.000 2.315 185 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 185 I C 0.367 176.530 176.117 0.077 0.000 1.125 185 I CA 1.683 63.030 61.300 0.079 0.000 1.392 185 I CB 0.170 38.210 38.000 0.066 0.000 1.065 185 I HN 0.436 nan 8.210 nan 0.000 0.424 186 I N -0.167 120.442 120.570 0.066 0.000 2.534 186 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 186 I C -0.258 175.897 176.117 0.062 0.000 1.077 186 I CA -0.597 60.740 61.300 0.063 0.000 1.051 186 I CB 1.797 39.828 38.000 0.052 0.000 1.234 186 I HN -0.018 nan 8.210 nan 0.000 0.425 187 T N -0.228 114.367 114.554 0.068 0.000 2.949 187 T HA 0.339 4.689 4.350 -0.000 0.000 0.287 187 T C 0.792 175.528 174.700 0.059 0.000 1.034 187 T CA -0.524 61.617 62.100 0.069 0.000 1.018 187 T CB 1.909 70.828 68.868 0.085 0.000 1.135 187 T HN 0.475 nan 8.240 nan 0.000 0.532 188 T N 0.978 115.565 114.554 0.056 0.000 2.708 188 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 188 T C 1.118 175.842 174.700 0.039 0.000 1.037 188 T CA 1.493 63.620 62.100 0.044 0.000 1.146 188 T CB -0.238 68.654 68.868 0.041 0.000 0.865 188 T HN 0.685 nan 8.240 nan 0.000 0.435 189 S N -1.315 114.413 115.700 0.046 0.000 2.837 189 S HA 0.751 5.221 4.470 -0.000 0.000 0.314 189 S C -0.483 174.151 174.600 0.057 0.000 1.098 189 S CA -0.172 58.047 58.200 0.032 0.000 0.903 189 S CB 1.593 64.800 63.200 0.010 0.000 1.310 189 S HN 0.557 nan 8.310 nan 0.000 0.581 190 G N -1.498 107.331 108.800 0.049 0.000 2.623 190 G HA2 0.640 4.599 3.960 -0.000 0.000 0.290 190 G HA3 0.640 4.599 3.960 -0.000 0.000 0.290 190 G C -0.441 174.508 174.900 0.082 0.000 1.437 190 G CA -0.021 45.130 45.100 0.084 0.000 0.798 190 G HN 1.550 nan 8.290 nan 0.000 0.488 191 G N -1.911 106.974 108.800 0.143 0.000 2.329 191 G HA2 0.682 4.642 3.960 -0.000 0.000 0.308 191 G HA3 0.682 4.642 3.960 -0.000 0.000 0.308 191 G C -0.412 174.679 174.900 0.318 0.000 1.587 191 G CA 0.253 45.461 45.100 0.179 0.000 0.978 191 G HN 1.971 nan 8.290 nan 0.000 0.685 192 G N -1.125 107.855 108.800 0.300 0.000 2.690 192 G HA2 0.813 4.773 3.960 -0.000 0.000 0.291 192 G HA3 0.813 4.773 3.960 -0.000 0.000 0.291 192 G C -1.296 173.779 174.900 0.291 0.000 1.403 192 G CA -0.599 44.688 45.100 0.313 0.000 0.864 192 G HN 1.290 nan 8.290 nan 0.000 0.480 193 M N 0.838 120.599 119.600 0.268 0.000 2.267 193 M HA 0.654 5.134 4.480 -0.000 0.000 0.289 193 M C -1.914 174.416 176.300 0.050 0.000 1.043 193 M CA -0.910 54.483 55.300 0.155 0.000 0.928 193 M CB 2.034 34.753 32.600 0.199 0.000 1.613 193 M HN 0.515 nan 8.290 nan 0.000 0.450 194 L N 7.432 128.672 121.223 0.029 0.000 2.287 194 L HA 0.814 5.154 4.340 -0.000 0.000 0.287 194 L C -1.175 175.707 176.870 0.019 0.000 1.022 194 L CA -0.356 54.492 54.840 0.013 0.000 0.814 194 L CB 0.733 42.825 42.059 0.055 0.000 1.217 194 L HN 0.792 nan 8.230 nan 0.000 0.420 195 I N 1.585 122.141 120.570 -0.025 0.000 2.957 195 I HA 1.086 5.256 4.170 -0.000 0.000 0.310 195 I C 0.010 176.118 176.117 -0.016 0.000 1.063 195 I CA -0.633 60.655 61.300 -0.020 0.000 1.033 195 I CB 2.178 40.151 38.000 -0.046 0.000 1.230 195 I HN 0.701 nan 8.210 nan 0.000 0.447 196 G N 2.403 111.160 108.800 -0.073 0.000 2.576 196 G HA2 0.315 4.275 3.960 -0.000 0.000 0.290 196 G HA3 0.315 4.275 3.960 -0.000 0.000 0.290 196 G C -0.657 174.118 174.900 -0.208 0.000 1.442 196 G CA -0.712 44.258 45.100 -0.217 0.000 0.792 196 G HN 0.678 nan 8.290 nan 0.000 0.491 197 K N -0.533 119.695 120.400 -0.287 0.000 2.262 197 K HA 0.067 4.387 4.320 -0.000 0.000 0.200 197 K C 0.604 177.100 176.600 -0.174 0.000 1.049 197 K CA 0.117 56.284 56.287 -0.201 0.000 0.979 197 K CB 0.220 32.602 32.500 -0.196 0.000 0.773 197 K HN 0.323 nan 8.250 nan 0.000 0.474 198 N N 1.912 120.480 118.700 -0.221 0.000 2.457 198 N HA 0.015 4.754 4.740 -0.000 0.000 0.250 198 N C 0.324 175.778 175.510 -0.093 0.000 0.982 198 N CA 0.131 53.095 53.050 -0.143 0.000 0.941 198 N CB 1.361 39.761 38.487 -0.144 0.000 1.120 198 N HN 0.001 nan 8.380 nan 0.000 0.505 199 K N 2.964 123.326 120.400 -0.063 0.000 2.074 199 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 199 K C 1.321 177.908 176.600 -0.023 0.000 1.048 199 K CA 1.494 57.758 56.287 -0.038 0.000 0.926 199 K CB 0.143 32.622 32.500 -0.035 0.000 0.713 199 K HN 0.652 nan 8.250 nan 0.000 0.444 200 E N 0.228 120.411 120.200 -0.028 0.000 2.077 200 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 200 E C 1.746 178.348 176.600 0.003 0.000 0.989 200 E CA 1.122 57.507 56.400 -0.025 0.000 0.800 200 E CB 0.219 29.898 29.700 -0.034 0.000 0.746 200 E HN 0.162 nan 8.360 nan 0.000 0.452 201 K N 0.463 120.883 120.400 0.034 0.000 2.057 201 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 201 K C 2.132 178.841 176.600 0.182 0.000 1.049 201 K CA 0.714 57.081 56.287 0.133 0.000 0.931 201 K CB -0.210 32.405 32.500 0.191 0.000 0.714 201 K HN 0.282 nan 8.250 nan 0.000 0.440 202 I N 1.778 122.423 120.570 0.125 0.000 2.252 202 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 202 I C 1.964 178.142 176.117 0.102 0.000 1.102 202 I CA 1.224 62.607 61.300 0.138 0.000 1.385 202 I CB -0.865 37.178 38.000 0.071 0.000 1.064 202 I HN 0.138 nan 8.210 nan 0.000 0.414 203 E N 0.665 120.898 120.200 0.055 0.000 2.268 203 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 203 E C 2.029 178.653 176.600 0.040 0.000 0.995 203 E CA 0.717 57.140 56.400 0.039 0.000 0.836 203 E CB -0.104 29.595 29.700 -0.001 0.000 0.763 203 E HN 0.305 nan 8.360 nan 0.000 0.491 204 K N 1.152 121.563 120.400 0.018 0.000 2.103 204 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 204 K C 1.872 178.500 176.600 0.046 0.000 1.052 204 K CA 1.171 57.427 56.287 -0.052 0.000 0.945 204 K CB -0.298 32.155 32.500 -0.078 0.000 0.722 204 K HN 0.035 nan 8.250 nan 0.000 0.443 205 A N 0.904 123.821 122.820 0.162 0.000 1.877 205 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 205 A C 2.235 179.959 177.584 0.232 0.000 1.186 205 A CA 1.700 53.890 52.037 0.255 0.000 0.620 205 A CB -0.612 18.511 19.000 0.205 0.000 0.822 205 A HN 0.376 nan 8.150 nan 0.000 0.443 206 R N -1.475 119.128 120.500 0.172 0.000 2.091 206 R HA -0.192 4.147 4.340 -0.000 0.000 0.238 206 R C 1.990 178.392 176.300 0.170 0.000 1.136 206 R CA 1.975 58.168 56.100 0.155 0.000 0.959 206 R CB -0.493 29.877 30.300 0.116 0.000 0.856 206 R HN 0.549 nan 8.270 nan 0.000 0.437 207 F N 0.310 120.249 119.950 -0.019 0.000 2.126 207 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 207 F C 1.533 177.340 175.800 0.011 0.000 1.096 207 F CA 1.573 59.531 58.000 -0.070 0.000 1.255 207 F CB -0.600 38.270 39.000 -0.216 0.000 0.997 207 F HN 0.057 nan 8.300 nan 0.000 0.479 208 Y N 0.357 120.636 120.300 -0.034 0.000 2.242 208 Y HA -0.213 4.337 4.550 -0.000 0.000 0.291 208 Y C 2.917 178.829 175.900 0.019 0.000 1.137 208 Y CA 0.810 58.842 58.100 -0.114 0.000 1.181 208 Y CB -0.485 38.056 38.460 0.135 0.000 0.989 208 Y HN 0.249 nan 8.280 nan 0.000 0.527 209 S N -0.739 115.117 115.700 0.259 0.000 2.500 209 S HA -0.124 4.346 4.470 -0.000 0.000 0.239 209 S C 1.156 175.839 174.600 0.138 0.000 0.989 209 S CA 1.167 59.512 58.200 0.243 0.000 0.951 209 S CB -0.802 62.545 63.200 0.246 0.000 0.759 209 S HN 0.410 nan 8.310 nan 0.000 0.523 210 T N -1.665 112.920 114.554 0.053 0.000 3.393 210 T HA 0.434 4.784 4.350 -0.000 0.000 0.255 210 T C -0.117 174.566 174.700 -0.028 0.000 1.008 210 T CA -0.657 61.459 62.100 0.027 0.000 1.053 210 T CB 0.260 69.155 68.868 0.045 0.000 1.120 210 T HN 0.136 nan 8.240 nan 0.000 0.538 211 Q N 0.333 120.086 119.800 -0.079 0.000 2.460 211 Q HA -0.264 4.076 4.340 -0.000 0.000 0.248 211 Q C 0.835 176.731 176.000 -0.172 0.000 0.847 211 Q CA 0.923 56.654 55.803 -0.121 0.000 1.214 211 Q CB -2.595 26.132 28.738 -0.020 0.000 1.523 211 Q HN 1.815 nan 8.270 nan 0.000 0.602 212 A N -0.073 122.478 122.820 -0.447 0.000 2.519 212 A HA -0.280 4.040 4.320 -0.000 0.000 0.297 212 A C 0.179 177.621 177.584 -0.236 0.000 1.472 212 A CA 1.674 53.115 52.037 -0.994 0.000 0.739 212 A CB -1.306 17.304 19.000 -0.650 0.000 1.096 212 A HN 0.398 nan 8.150 nan 0.000 0.414 213 R N 0.565 121.004 120.500 -0.100 0.000 2.357 213 R HA 0.470 4.810 4.340 -0.000 0.000 0.296 213 R C 0.162 176.499 176.300 0.061 0.000 1.052 213 R CA -0.637 55.451 56.100 -0.021 0.000 0.988 213 R CB 0.795 31.046 30.300 -0.082 0.000 1.025 213 R HN 0.520 nan 8.270 nan 0.000 0.469 214 E N 1.494 121.642 120.200 -0.086 0.000 2.349 214 E HA -0.005 4.345 4.350 -0.000 0.000 0.262 214 E C -0.225 176.293 176.600 -0.137 0.000 1.088 214 E CA -0.449 55.920 56.400 -0.052 0.000 0.899 214 E CB 0.667 30.296 29.700 -0.119 0.000 1.044 214 E HN 0.320 nan 8.360 nan 0.000 0.420 215 N N 1.395 120.035 118.700 -0.099 0.000 2.819 215 N HA 0.053 4.793 4.740 -0.000 0.000 0.284 215 N C -1.456 173.969 175.510 -0.142 0.000 1.196 215 N CA 0.016 52.999 53.050 -0.112 0.000 1.114 215 N CB -0.490 37.955 38.487 -0.070 0.000 1.437 215 N HN 0.226 nan 8.380 nan 0.000 0.518 216 C N 1.090 120.252 119.300 -0.230 0.000 2.971 216 C HA 0.308 4.768 4.460 -0.000 0.000 0.310 216 C C 1.728 176.578 174.990 -0.233 0.000 1.285 216 C CA -0.919 57.953 59.018 -0.242 0.000 1.593 216 C CB 0.828 28.284 27.740 -0.474 0.000 2.076 216 C HN 0.514 nan 8.230 nan 0.000 0.472 217 L N 1.829 123.001 121.223 -0.086 0.000 2.046 217 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 217 L C 1.550 178.398 176.870 -0.037 0.000 1.077 217 L CA 2.071 56.896 54.840 -0.025 0.000 0.747 217 L CB -0.818 41.281 42.059 0.066 0.000 0.896 217 L HN 0.894 nan 8.230 nan 0.000 0.432 218 H N -2.670 116.369 119.070 -0.051 0.000 2.497 218 H HA 0.173 4.729 4.556 -0.000 0.000 0.331 218 H C -1.044 174.236 175.328 -0.081 0.000 1.457 218 H CA -0.851 55.206 56.048 0.014 0.000 1.459 218 H CB -0.435 29.359 29.762 0.053 0.000 1.728 218 H HN 0.055 nan 8.280 nan 0.000 0.691 219 Y N -0.080 120.175 120.300 -0.075 0.000 2.404 219 Y HA 0.272 4.822 4.550 -0.000 0.000 0.344 219 Y C 0.177 175.917 175.900 -0.266 0.000 0.970 219 Y CA -0.321 57.668 58.100 -0.184 0.000 1.180 219 Y CB 0.946 39.443 38.460 0.062 0.000 1.138 219 Y HN 0.640 nan 8.280 nan 0.000 0.510 220 E N 2.981 122.880 120.200 -0.501 0.000 2.248 220 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 220 E C -1.579 174.675 176.600 -0.577 0.000 0.877 220 E CA -0.683 55.517 56.400 -0.332 0.000 0.759 220 E CB 0.816 30.385 29.700 -0.219 0.000 1.182 220 E HN 0.509 nan 8.360 nan 0.000 0.418 221 H N 5.104 124.230 119.070 0.093 0.000 2.689 221 H HA 0.302 4.858 4.556 -0.000 0.000 0.346 221 H C 0.221 175.616 175.328 0.113 0.000 1.037 221 H CA -0.433 55.678 56.048 0.106 0.000 1.234 221 H CB 1.461 31.279 29.762 0.092 0.000 1.572 221 H HN 0.467 nan 8.280 nan 0.000 0.524 222 L N 0.488 121.855 121.223 0.241 0.000 2.463 222 L HA 0.161 4.501 4.340 -0.000 0.000 0.219 222 L C 0.500 177.493 176.870 0.205 0.000 1.088 222 L CA 0.723 55.671 54.840 0.180 0.000 0.849 222 L CB 0.441 42.576 42.059 0.128 0.000 1.012 222 L HN 0.478 nan 8.230 nan 0.000 0.468 223 D N -1.734 118.826 120.400 0.266 0.000 2.664 223 D HA 0.236 4.876 4.640 -0.000 0.000 0.292 223 D C -1.518 174.873 176.300 0.151 0.000 1.214 223 D CA -0.414 53.714 54.000 0.213 0.000 0.932 223 D CB 2.105 43.073 40.800 0.281 0.000 1.420 223 D HN -0.130 nan 8.370 nan 0.000 0.471 224 Y N -0.965 119.333 120.300 -0.003 0.000 2.420 224 Y HA 0.781 5.331 4.550 -0.000 0.000 0.334 224 Y C 0.088 175.788 175.900 -0.332 0.000 1.094 224 Y CA -0.584 57.401 58.100 -0.191 0.000 1.126 224 Y CB 1.535 39.856 38.460 -0.232 0.000 1.217 224 Y HN 0.295 nan 8.280 nan 0.000 0.462 225 G N 1.210 109.778 108.800 -0.386 0.000 3.247 225 G HA2 0.596 4.556 3.960 -0.000 0.000 0.199 225 G HA3 0.596 4.556 3.960 -0.000 0.000 0.199 225 G C -1.930 172.357 174.900 -1.022 0.000 1.172 225 G CA -0.966 43.713 45.100 -0.701 0.000 0.844 225 G HN 0.639 nan 8.290 nan 0.000 0.619 226 Y N -1.785 118.362 120.300 -0.255 0.000 2.715 226 Y HA 0.568 5.118 4.550 0.000 0.000 0.331 226 Y C -0.373 175.354 175.900 -0.290 0.000 1.197 226 Y CA -1.352 56.501 58.100 -0.411 0.000 1.079 226 Y CB 1.520 39.377 38.460 -1.005 0.000 1.298 226 Y HN 0.359 nan 8.280 nan 0.000 0.477 227 N N 0.628 119.267 118.700 -0.101 0.000 2.898 227 N HA 0.210 4.950 4.740 -0.000 0.000 0.245 227 N C -1.170 174.440 175.510 0.166 0.000 1.185 227 N CA -0.096 52.973 53.050 0.031 0.000 0.879 227 N CB -0.274 38.236 38.487 0.040 0.000 1.157 227 N HN 0.782 nan 8.380 nan 0.000 0.503 228 Y N 0.170 120.547 120.300 0.128 0.000 2.453 228 Y HA 0.257 4.807 4.550 0.000 0.000 0.247 228 Y C 0.762 176.717 175.900 0.091 0.000 1.124 228 Y CA -0.826 57.332 58.100 0.097 0.000 1.243 228 Y CB 0.914 39.414 38.460 0.066 0.000 1.213 228 Y HN 0.166 nan 8.280 nan 0.000 0.523 229 R N 2.021 122.666 120.500 0.243 0.000 2.489 229 R HA 0.099 4.439 4.340 -0.000 0.000 0.287 229 R C -0.587 175.801 176.300 0.147 0.000 1.053 229 R CA -0.183 56.021 56.100 0.174 0.000 1.036 229 R CB 0.059 30.442 30.300 0.138 0.000 0.966 229 R HN 0.089 nan 8.270 nan 0.000 0.432 230 L N 3.150 124.455 121.223 0.136 0.000 2.461 230 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 230 L C -0.161 176.763 176.870 0.090 0.000 1.197 230 L CA 0.729 55.637 54.840 0.112 0.000 0.836 230 L CB 0.804 42.940 42.059 0.129 0.000 1.105 230 L HN 0.909 nan 8.230 nan 0.000 0.477 231 S N 2.442 118.180 115.700 0.063 0.000 2.632 231 S HA 0.205 4.674 4.470 -0.000 0.000 0.267 231 S C 0.844 175.463 174.600 0.030 0.000 1.276 231 S CA -0.235 57.997 58.200 0.053 0.000 0.998 231 S CB 0.732 63.960 63.200 0.047 0.000 0.953 231 S HN 0.722 nan 8.310 nan 0.000 0.547 232 N N 0.631 119.354 118.700 0.038 0.000 2.166 232 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 232 N C 1.424 176.891 175.510 -0.071 0.000 1.019 232 N CA 1.309 54.378 53.050 0.031 0.000 0.856 232 N CB -0.704 37.822 38.487 0.065 0.000 0.993 232 N HN 0.482 nan 8.380 nan 0.000 0.426 233 V N 0.856 120.712 119.914 -0.097 0.000 2.261 233 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 233 V C 2.255 178.233 176.094 -0.193 0.000 1.047 233 V CA 1.375 63.559 62.300 -0.193 0.000 1.015 233 V CB -0.542 31.214 31.823 -0.112 0.000 0.642 233 V HN 0.344 nan 8.190 nan 0.000 0.446 234 L N 0.255 121.400 121.223 -0.131 0.000 2.201 234 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 234 L C 2.588 179.274 176.870 -0.306 0.000 1.105 234 L CA 1.367 56.104 54.840 -0.171 0.000 0.775 234 L CB -1.138 40.862 42.059 -0.098 0.000 0.913 234 L HN 0.491 nan 8.230 nan 0.000 0.440 235 G N -0.010 108.651 108.800 -0.233 0.000 2.418 235 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 235 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 235 G C 1.814 176.531 174.900 -0.305 0.000 1.158 235 G CA 0.780 45.709 45.100 -0.284 0.000 0.771 235 G HN 0.442 nan 8.290 nan 0.000 0.545 236 A N 0.797 123.472 122.820 -0.241 0.000 1.908 236 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 236 A C 2.400 179.881 177.584 -0.172 0.000 1.181 236 A CA 1.354 53.192 52.037 -0.332 0.000 0.627 236 A CB -0.361 18.172 19.000 -0.777 0.000 0.818 236 A HN 0.393 nan 8.150 nan 0.000 0.445 237 I N -0.464 119.957 120.570 -0.247 0.000 2.252 237 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 237 I C 2.707 178.661 176.117 -0.273 0.000 1.102 237 I CA 1.044 62.229 61.300 -0.191 0.000 1.385 237 I CB -0.695 37.199 38.000 -0.177 0.000 1.064 237 I HN 0.405 nan 8.210 nan 0.000 0.414 238 G N 0.683 109.082 108.800 -0.668 0.000 2.440 238 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 238 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 238 G C 1.717 176.380 174.900 -0.395 0.000 1.154 238 G CA 0.926 45.297 45.100 -1.216 0.000 0.767 238 G HN 0.239 nan 8.290 nan 0.000 0.552 239 V N 1.593 121.412 119.914 -0.158 0.000 2.295 239 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 239 V C 3.350 179.599 176.094 0.259 0.000 1.049 239 V CA 2.091 64.517 62.300 0.210 0.000 1.024 239 V CB -0.974 30.966 31.823 0.194 0.000 0.648 239 V HN 0.484 nan 8.190 nan 0.000 0.447 240 A N -0.920 122.059 122.820 0.265 0.000 1.940 240 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 240 A C 2.177 179.843 177.584 0.137 0.000 1.176 240 A CA 2.146 54.306 52.037 0.205 0.000 0.631 240 A CB -0.503 18.546 19.000 0.081 0.000 0.814 240 A HN 0.647 nan 8.150 nan 0.000 0.446 241 Q N -1.470 118.402 119.800 0.119 0.000 2.119 241 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 241 Q C 2.151 178.260 176.000 0.182 0.000 0.972 241 Q CA 1.359 57.257 55.803 0.159 0.000 0.847 241 Q CB -0.209 28.647 28.738 0.197 0.000 0.903 241 Q HN 0.539 nan 8.270 nan 0.000 0.433 242 M N 0.379 120.107 119.600 0.213 0.000 2.175 242 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 242 M C 1.598 177.968 176.300 0.115 0.000 1.063 242 M CA 1.492 56.885 55.300 0.155 0.000 1.119 242 M CB -0.650 32.076 32.600 0.209 0.000 1.377 242 M HN 0.218 nan 8.290 nan 0.000 0.415 243 E N 0.084 120.377 120.200 0.155 0.000 2.268 243 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 243 E C 1.613 178.284 176.600 0.118 0.000 0.995 243 E CA 1.239 57.726 56.400 0.145 0.000 0.836 243 E CB 0.052 29.854 29.700 0.170 0.000 0.763 243 E HN 0.498 nan 8.360 nan 0.000 0.491 244 V N -1.690 118.290 119.914 0.110 0.000 3.380 244 V HA 0.134 4.254 4.120 -0.000 0.000 0.307 244 V C 1.579 177.741 176.094 0.113 0.000 1.434 244 V CA -0.200 62.162 62.300 0.102 0.000 1.075 244 V CB 0.116 31.994 31.823 0.091 0.000 0.954 244 V HN 0.059 nan 8.190 nan 0.000 0.444 245 L N 1.427 122.702 121.223 0.086 0.000 1.990 245 L HA -0.087 4.253 4.340 -0.000 0.000 0.213 245 L C 2.442 179.377 176.870 0.109 0.000 1.072 245 L CA 2.816 57.690 54.840 0.056 0.000 0.755 245 L CB -0.626 41.321 42.059 -0.188 0.000 0.889 245 L HN 0.496 nan 8.230 nan 0.000 0.432 246 E N -0.378 119.898 120.200 0.127 0.000 2.077 246 E HA -0.256 4.093 4.350 -0.000 0.000 0.193 246 E C 2.220 178.906 176.600 0.143 0.000 0.989 246 E CA 1.718 58.238 56.400 0.200 0.000 0.800 246 E CB -0.282 29.567 29.700 0.247 0.000 0.746 246 E HN 0.692 nan 8.360 nan 0.000 0.452 247 Q N -0.562 119.306 119.800 0.114 0.000 2.124 247 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 247 Q C 2.238 178.280 176.000 0.071 0.000 0.977 247 Q CA 1.133 56.984 55.803 0.080 0.000 0.850 247 Q CB -0.040 28.739 28.738 0.069 0.000 0.901 247 Q HN 0.118 nan 8.270 nan 0.000 0.429 248 R N 0.025 120.588 120.500 0.104 0.000 2.062 248 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 248 R C 2.355 178.694 176.300 0.064 0.000 1.136 248 R CA 1.075 57.223 56.100 0.080 0.000 0.948 248 R CB -1.078 29.343 30.300 0.201 0.000 0.845 248 R HN 0.168 nan 8.270 nan 0.000 0.430 249 V N 2.291 122.325 119.914 0.201 0.000 2.252 249 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 249 V C 2.626 178.767 176.094 0.078 0.000 1.056 249 V CA 1.879 64.306 62.300 0.211 0.000 1.022 249 V CB -0.655 31.326 31.823 0.264 0.000 0.641 249 V HN 0.243 nan 8.190 nan 0.000 0.445 250 L N -0.327 120.931 121.223 0.059 0.000 2.081 250 L HA -0.242 4.097 4.340 -0.000 0.000 0.212 250 L C 2.602 179.431 176.870 -0.068 0.000 1.080 250 L CA 1.915 56.755 54.840 -0.000 0.000 0.754 250 L CB -0.653 41.411 42.059 0.008 0.000 0.893 250 L HN 0.318 nan 8.230 nan 0.000 0.433 251 K N 0.420 120.779 120.400 -0.069 0.000 2.062 251 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 251 K C 2.081 178.574 176.600 -0.178 0.000 1.051 251 K CA 1.242 57.451 56.287 -0.130 0.000 0.941 251 K CB -0.011 32.441 32.500 -0.080 0.000 0.719 251 K HN -0.025 nan 8.250 nan 0.000 0.440 252 K N 0.592 120.904 120.400 -0.146 0.000 2.063 252 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 252 K C 2.231 178.781 176.600 -0.083 0.000 1.048 252 K CA 1.495 57.696 56.287 -0.143 0.000 0.928 252 K CB -0.231 32.173 32.500 -0.159 0.000 0.713 252 K HN 0.216 nan 8.250 nan 0.000 0.442 253 R N 0.801 121.254 120.500 -0.079 0.000 2.115 253 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 253 R C 2.294 178.495 176.300 -0.166 0.000 1.111 253 R CA 1.028 57.090 56.100 -0.063 0.000 0.976 253 R CB -0.068 30.203 30.300 -0.050 0.000 0.870 253 R HN 0.352 nan 8.270 nan 0.000 0.445 254 E N 0.687 120.676 120.200 -0.351 0.000 2.031 254 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 254 E C 2.041 178.014 176.600 -1.046 0.000 0.994 254 E CA 1.113 57.058 56.400 -0.758 0.000 0.800 254 E CB -0.083 29.068 29.700 -0.915 0.000 0.752 254 E HN 0.292 nan 8.360 nan 0.000 0.447 255 I N 0.450 120.610 120.570 -0.683 0.000 2.194 255 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 255 I C 2.443 178.505 176.117 -0.091 0.000 1.093 255 I CA 1.261 62.369 61.300 -0.320 0.000 1.355 255 I CB -0.337 37.623 38.000 -0.067 0.000 1.046 255 I HN 0.182 nan 8.210 nan 0.000 0.413 256 Y N 1.978 122.212 120.300 -0.110 0.000 2.128 256 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 256 Y C 2.569 178.414 175.900 -0.092 0.000 1.154 256 Y CA 1.729 59.850 58.100 0.035 0.000 1.149 256 Y CB -0.124 38.344 38.460 0.015 0.000 0.976 256 Y HN 0.122 nan 8.280 nan 0.000 0.505 257 E N -0.758 119.334 120.200 -0.180 0.000 2.110 257 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 257 E C 2.034 178.424 176.600 -0.349 0.000 0.988 257 E CA 1.153 57.374 56.400 -0.298 0.000 0.804 257 E CB -0.640 28.909 29.700 -0.251 0.000 0.745 257 E HN 0.614 nan 8.360 nan 0.000 0.458 258 W N 0.386 121.448 121.300 -0.397 0.000 2.358 258 W HA -0.116 4.544 4.660 -0.000 0.000 0.303 258 W C 2.174 178.215 176.519 -0.796 0.000 1.208 258 W CA 0.486 57.424 57.345 -0.679 0.000 1.274 258 W CB -1.429 27.780 29.460 -0.418 0.000 1.138 258 W HN 0.225 nan 8.180 nan 0.000 0.515 259 Y N 0.464 120.632 120.300 -0.221 0.000 2.181 259 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 259 Y C 2.677 178.214 175.900 -0.606 0.000 1.146 259 Y CA 1.913 59.886 58.100 -0.211 0.000 1.164 259 Y CB -0.484 37.946 38.460 -0.049 0.000 0.982 259 Y HN -0.150 nan 8.280 nan 0.000 0.515 260 K N 0.694 120.522 120.400 -0.952 0.000 2.147 260 K HA -0.252 4.068 4.320 -0.000 0.000 0.205 260 K C 1.983 178.233 176.600 -0.584 0.000 1.049 260 K CA 1.604 57.089 56.287 -1.336 0.000 0.936 260 K CB -0.102 31.708 32.500 -1.149 0.000 0.722 260 K HN 0.380 nan 8.250 nan 0.000 0.446 261 E N -0.589 119.310 120.200 -0.502 0.000 2.072 261 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 261 E C 1.477 177.988 176.600 -0.147 0.000 0.985 261 E CA 1.074 57.252 56.400 -0.370 0.000 0.801 261 E CB 0.028 29.403 29.700 -0.541 0.000 0.750 261 E HN 0.257 nan 8.360 nan 0.000 0.452 262 F N -0.168 119.820 119.950 0.063 0.000 2.473 262 F HA 0.128 4.655 4.527 -0.000 0.000 0.294 262 F C 1.812 177.700 175.800 0.146 0.000 1.103 262 F CA 0.476 58.547 58.000 0.118 0.000 1.442 262 F CB 0.017 39.087 39.000 0.116 0.000 1.097 262 F HN -0.001 nan 8.300 nan 0.000 0.547 263 L N -1.151 120.250 121.223 0.296 0.000 2.858 263 L HA 0.347 4.687 4.340 -0.000 0.000 0.251 263 L C 2.331 179.511 176.870 0.516 0.000 1.149 263 L CA 0.350 55.447 54.840 0.428 0.000 0.955 263 L CB -0.519 41.778 42.059 0.397 0.000 1.289 263 L HN 0.125 nan 8.230 nan 0.000 0.542 264 G N 0.464 109.411 108.800 0.245 0.000 2.532 264 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.222 264 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.222 264 G C 1.338 176.389 174.900 0.253 0.000 1.102 264 G CA 1.019 46.253 45.100 0.224 0.000 0.742 264 G HN 0.485 nan 8.290 nan 0.000 0.577 265 E N -0.947 119.400 120.200 0.245 0.000 2.107 265 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 265 E C 1.498 178.032 176.600 -0.109 0.000 0.982 265 E CA 0.710 57.142 56.400 0.053 0.000 0.809 265 E CB -0.031 29.685 29.700 0.026 0.000 0.756 265 E HN 0.620 nan 8.360 nan 0.000 0.459 266 Y N -1.847 118.559 120.300 0.177 0.000 2.430 266 Y HA 0.271 4.821 4.550 -0.000 0.000 0.248 266 Y C -0.170 175.630 175.900 -0.165 0.000 1.108 266 Y CA -0.286 57.815 58.100 0.001 0.000 1.264 266 Y CB 0.650 39.075 38.460 -0.058 0.000 1.172 266 Y HN -0.119 nan 8.280 nan 0.000 0.520 267 F N -0.624 119.481 119.950 0.258 0.000 2.546 267 F HA 0.547 5.074 4.527 -0.000 0.000 0.320 267 F C 0.250 176.137 175.800 0.145 0.000 1.076 267 F CA -1.229 56.834 58.000 0.104 0.000 0.928 267 F CB 1.648 40.620 39.000 -0.047 0.000 1.189 267 F HN -0.439 nan 8.300 nan 0.000 0.465 268 S N 2.288 118.090 115.700 0.170 0.000 2.480 268 S HA 0.546 5.016 4.470 -0.000 0.000 0.286 268 S C -1.068 173.524 174.600 -0.014 0.000 1.180 268 S CA -0.417 57.905 58.200 0.204 0.000 1.075 268 S CB 0.239 63.605 63.200 0.276 0.000 0.996 268 S HN 0.328 nan 8.310 nan 0.000 0.487 269 F N 2.667 122.662 119.950 0.075 0.000 2.363 269 F HA 0.376 4.903 4.527 -0.000 0.000 0.366 269 F C 0.105 175.963 175.800 0.096 0.000 1.083 269 F CA -0.868 57.171 58.000 0.065 0.000 1.176 269 F CB 0.186 39.156 39.000 -0.049 0.000 1.432 269 F HN 0.324 nan 8.300 nan 0.000 0.482 270 L N 3.532 124.821 121.223 0.110 0.000 2.601 270 L HA -0.017 4.323 4.340 -0.000 0.000 0.277 270 L C 0.318 177.225 176.870 0.062 0.000 1.219 270 L CA 0.142 55.000 54.840 0.031 0.000 0.915 270 L CB 0.029 41.975 42.059 -0.189 0.000 1.160 270 L HN 0.406 nan 8.230 nan 0.000 0.494 271 D N 2.917 123.365 120.400 0.081 0.000 2.423 271 D HA 0.042 4.682 4.640 -0.000 0.000 0.238 271 D C 0.347 176.657 176.300 0.015 0.000 1.142 271 D CA -0.097 53.946 54.000 0.071 0.000 0.884 271 D CB 0.612 41.453 40.800 0.070 0.000 1.199 271 D HN 0.505 nan 8.370 nan 0.000 0.438 272 E N 0.796 121.001 120.200 0.008 0.000 2.392 272 E HA 0.173 4.523 4.350 -0.000 0.000 0.259 272 E C -0.194 176.418 176.600 0.019 0.000 1.108 272 E CA -0.896 55.501 56.400 -0.004 0.000 0.916 272 E CB 0.631 30.323 29.700 -0.014 0.000 0.989 272 E HN 0.097 nan 8.360 nan 0.000 0.432 273 L N 1.846 123.091 121.223 0.038 0.000 2.529 273 L HA 0.022 4.362 4.340 -0.000 0.000 0.287 273 L C 0.857 177.730 176.870 0.005 0.000 1.241 273 L CA 1.260 56.128 54.840 0.046 0.000 0.857 273 L CB -0.308 41.813 42.059 0.104 0.000 1.113 273 L HN 0.838 nan 8.230 nan 0.000 0.504 274 E N 3.021 123.217 120.200 -0.006 0.000 2.452 274 E HA 0.074 4.424 4.350 -0.000 0.000 0.261 274 E C 0.797 177.345 176.600 -0.087 0.000 0.987 274 E CA 0.406 56.787 56.400 -0.031 0.000 0.926 274 E CB -0.405 29.283 29.700 -0.021 0.000 0.934 274 E HN 0.712 nan 8.360 nan 0.000 0.452 275 N N -0.694 117.958 118.700 -0.079 0.000 2.828 275 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 275 N C 0.110 175.543 175.510 -0.129 0.000 1.044 275 N CA 1.445 54.428 53.050 -0.112 0.000 0.851 275 N CB -1.882 36.513 38.487 -0.153 0.000 1.136 275 N HN 1.167 nan 8.380 nan 0.000 0.572 276 S N -0.407 115.246 115.700 -0.078 0.000 2.739 276 S HA 0.718 5.188 4.470 -0.000 0.000 0.306 276 S C -0.101 174.526 174.600 0.045 0.000 1.115 276 S CA -0.799 57.397 58.200 -0.006 0.000 0.985 276 S CB 3.437 66.660 63.200 0.037 0.000 1.133 276 S HN 0.269 nan 8.310 nan 0.000 0.541 277 R N 1.249 121.818 120.500 0.116 0.000 2.539 277 R HA 0.333 4.673 4.340 -0.000 0.000 0.295 277 R C -1.053 175.328 176.300 0.135 0.000 1.138 277 R CA -0.145 56.023 56.100 0.114 0.000 0.936 277 R CB 1.603 31.986 30.300 0.139 0.000 1.182 277 R HN 0.789 nan 8.270 nan 0.000 0.459 278 S N 2.403 118.139 115.700 0.061 0.000 2.548 278 S HA 0.027 4.497 4.470 -0.000 0.000 0.277 278 S C 1.247 175.892 174.600 0.075 0.000 1.315 278 S CA -0.487 57.743 58.200 0.051 0.000 1.050 278 S CB 0.652 63.838 63.200 -0.024 0.000 0.918 278 S HN 0.743 nan 8.310 nan 0.000 0.497 279 N N 4.071 122.854 118.700 0.138 0.000 2.550 279 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 279 N C 0.140 175.774 175.510 0.207 0.000 1.110 279 N CA 0.177 53.356 53.050 0.214 0.000 0.912 279 N CB -0.434 38.221 38.487 0.280 0.000 0.968 279 N HN 0.610 nan 8.380 nan 0.000 0.448 280 R N -0.574 119.991 120.500 0.108 0.000 3.387 280 R HA -0.215 4.125 4.340 -0.000 0.000 0.254 280 R C 0.583 176.982 176.300 0.165 0.000 1.006 280 R CA 0.433 56.557 56.100 0.041 0.000 0.677 280 R CB -2.583 27.635 30.300 -0.137 0.000 1.063 280 R HN 0.601 nan 8.270 nan 0.000 0.453 281 W N -0.036 121.307 121.300 0.071 0.000 2.331 281 W HA -0.114 4.546 4.660 -0.000 0.000 0.291 281 W C 0.341 176.927 176.519 0.112 0.000 1.214 281 W CA 1.077 58.472 57.345 0.084 0.000 1.228 281 W CB 0.214 29.724 29.460 0.082 0.000 1.135 281 W HN 0.146 nan 8.180 nan 0.000 0.537 282 L N 0.890 122.262 121.223 0.249 0.000 2.409 282 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 282 L C 0.068 176.994 176.870 0.093 0.000 0.980 282 L CA -0.520 54.403 54.840 0.138 0.000 0.826 282 L CB 2.004 44.198 42.059 0.226 0.000 1.268 282 L HN -0.444 nan 8.230 nan 0.000 0.407 283 S N 1.464 117.217 115.700 0.088 0.000 2.499 283 S HA 0.500 4.970 4.470 -0.000 0.000 0.275 283 S C 0.101 174.650 174.600 -0.085 0.000 1.257 283 S CA -0.473 57.837 58.200 0.183 0.000 1.050 283 S CB 0.951 64.323 63.200 0.285 0.000 0.937 283 S HN 0.683 nan 8.310 nan 0.000 0.490 284 T N -0.090 114.426 114.554 -0.064 0.000 2.906 284 T HA 0.894 5.244 4.350 -0.000 0.000 0.295 284 T C -0.690 173.810 174.700 -0.333 0.000 1.075 284 T CA -0.908 61.014 62.100 -0.296 0.000 1.005 284 T CB 1.891 70.482 68.868 -0.462 0.000 1.136 284 T HN 0.706 nan 8.240 nan 0.000 0.498 285 A N 1.637 124.175 122.820 -0.471 0.000 2.606 285 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 285 A C -1.571 175.847 177.584 -0.276 0.000 1.082 285 A CA -1.059 50.590 52.037 -0.648 0.000 0.685 285 A CB 1.366 19.651 19.000 -1.190 0.000 1.284 285 A HN 0.929 nan 8.150 nan 0.000 0.408 286 L N 1.760 122.862 121.223 -0.202 0.000 2.341 286 L HA 0.577 4.917 4.340 -0.000 0.000 0.278 286 L C -0.241 176.614 176.870 -0.026 0.000 1.005 286 L CA -0.431 54.344 54.840 -0.107 0.000 0.818 286 L CB 1.738 43.611 42.059 -0.309 0.000 1.259 286 L HN 0.746 nan 8.230 nan 0.000 0.418 287 I N 3.214 123.700 120.570 -0.140 0.000 2.499 287 I HA 0.189 4.359 4.170 -0.000 0.000 0.296 287 I C 0.437 176.391 176.117 -0.271 0.000 0.992 287 I CA -0.131 60.895 61.300 -0.457 0.000 1.297 287 I CB 0.757 38.392 38.000 -0.608 0.000 1.410 287 I HN 0.771 nan 8.210 nan 0.000 0.507 288 N N 4.841 123.392 118.700 -0.249 0.000 2.698 288 N HA -0.290 4.450 4.740 -0.000 0.000 0.258 288 N C -1.165 174.370 175.510 0.042 0.000 0.978 288 N CA 0.316 53.308 53.050 -0.097 0.000 0.777 288 N CB -0.881 37.542 38.487 -0.106 0.000 0.907 288 N HN 0.351 nan 8.380 nan 0.000 0.543 289 F N 1.009 120.920 119.950 -0.065 0.000 2.546 289 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 289 F C -0.617 175.200 175.800 0.028 0.000 1.076 289 F CA -0.898 57.107 58.000 0.007 0.000 0.928 289 F CB 1.614 40.642 39.000 0.047 0.000 1.189 289 F HN -0.067 nan 8.300 nan 0.000 0.465 290 D N 3.574 123.369 120.400 -1.008 0.000 2.857 290 D HA 0.213 4.853 4.640 -0.000 0.000 0.227 290 D C 0.393 176.085 176.300 -1.014 0.000 1.192 290 D CA 0.076 53.658 54.000 -0.696 0.000 0.857 290 D CB 2.449 43.057 40.800 -0.320 0.000 1.645 290 D HN 0.758 nan 8.370 nan 0.000 0.482 291 K N 2.452 122.582 120.400 -0.450 0.000 2.293 291 K HA -0.244 4.076 4.320 -0.000 0.000 0.204 291 K C 1.347 177.852 176.600 -0.160 0.000 1.045 291 K CA 2.367 58.554 56.287 -0.168 0.000 0.933 291 K CB -1.299 31.222 32.500 0.035 0.000 0.736 291 K HN 0.723 nan 8.250 nan 0.000 0.463 292 N N 1.298 119.879 118.700 -0.197 0.000 2.453 292 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 292 N C 1.314 176.754 175.510 -0.116 0.000 1.041 292 N CA 1.522 54.500 53.050 -0.120 0.000 0.900 292 N CB -0.036 38.392 38.487 -0.099 0.000 0.961 292 N HN 0.816 nan 8.380 nan 0.000 0.443 293 E N -0.776 119.311 120.200 -0.189 0.000 2.479 293 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 293 E C -0.262 176.328 176.600 -0.017 0.000 1.049 293 E CA -0.484 55.857 56.400 -0.098 0.000 0.870 293 E CB 0.072 29.710 29.700 -0.103 0.000 0.944 293 E HN 0.143 nan 8.360 nan 0.000 0.492 294 L N 2.443 123.673 121.223 0.012 0.000 2.439 294 L HA 0.074 4.414 4.340 -0.000 0.000 0.269 294 L C 0.394 177.274 176.870 0.017 0.000 1.179 294 L CA 0.278 55.156 54.840 0.063 0.000 0.828 294 L CB 0.006 42.151 42.059 0.144 0.000 1.106 294 L HN 0.139 nan 8.230 nan 0.000 0.467 295 N N 1.562 120.261 118.700 -0.003 0.000 2.721 295 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 295 N C 0.815 176.319 175.510 -0.009 0.000 1.072 295 N CA 0.933 53.980 53.050 -0.006 0.000 0.710 295 N CB -1.095 37.401 38.487 0.014 0.000 0.993 295 N HN 0.735 nan 8.380 nan 0.000 0.547 296 A N -0.940 121.870 122.820 -0.017 0.000 1.970 296 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 296 A C 1.296 178.873 177.584 -0.013 0.000 1.170 296 A CA 1.267 53.297 52.037 -0.013 0.000 0.645 296 A CB 0.429 19.422 19.000 -0.012 0.000 0.816 296 A HN 0.583 nan 8.150 nan 0.000 0.447 297 C N 1.583 120.871 119.300 -0.019 0.000 2.409 297 C HA 0.520 4.980 4.460 -0.000 0.000 0.297 297 C C -0.471 174.505 174.990 -0.024 0.000 1.083 297 C CA -0.770 58.237 59.018 -0.018 0.000 1.515 297 C CB -1.060 26.670 27.740 -0.017 0.000 1.869 297 C HN 0.564 nan 8.230 nan 0.000 0.413 298 Q N 4.658 124.448 119.800 -0.016 0.000 2.296 298 Q HA 0.598 4.938 4.340 -0.000 0.000 0.257 298 Q C -0.418 175.571 176.000 -0.019 0.000 0.942 298 Q CA 0.138 55.934 55.803 -0.013 0.000 0.939 298 Q CB 1.276 30.016 28.738 0.002 0.000 1.198 298 Q HN 0.862 nan 8.270 nan 0.000 0.429 299 K N 0.769 121.149 120.400 -0.034 0.000 2.809 299 K HA 0.267 4.587 4.320 -0.000 0.000 0.293 299 K C -2.099 174.427 176.600 -0.124 0.000 1.061 299 K CA -0.997 55.254 56.287 -0.060 0.000 0.837 299 K CB 0.916 33.381 32.500 -0.059 0.000 1.524 299 K HN 0.506 nan 8.250 nan 0.000 0.370 300 D N 1.138 121.419 120.400 -0.198 0.000 2.575 300 D HA 0.663 5.303 4.640 -0.000 0.000 0.236 300 D C -0.062 176.089 176.300 -0.248 0.000 1.075 300 D CA -0.655 53.120 54.000 -0.375 0.000 0.860 300 D CB 2.310 42.630 40.800 -0.800 0.000 1.475 300 D HN 0.662 nan 8.370 nan 0.000 0.474 301 I N -2.550 117.888 120.570 -0.220 0.000 3.174 301 I HA 0.520 4.690 4.170 -0.000 0.000 0.313 301 I C -1.408 174.666 176.117 -0.073 0.000 1.155 301 I CA -1.115 60.118 61.300 -0.111 0.000 0.977 301 I CB 2.410 40.379 38.000 -0.052 0.000 1.248 301 I HN 0.017 nan 8.210 nan 0.000 0.453 302 N N 3.276 121.959 118.700 -0.028 0.000 2.485 302 N HA 0.479 5.219 4.740 -0.000 0.000 0.243 302 N C -0.416 175.114 175.510 0.034 0.000 0.987 302 N CA -0.343 52.710 53.050 0.005 0.000 0.940 302 N CB 1.330 39.819 38.487 0.004 0.000 1.122 302 N HN 0.570 nan 8.380 nan 0.000 0.509 303 I N 0.984 121.597 120.570 0.071 0.000 2.989 303 I HA -0.180 3.990 4.170 -0.000 0.000 0.311 303 I C 0.963 177.121 176.117 0.067 0.000 1.221 303 I CA 1.030 62.387 61.300 0.094 0.000 1.449 303 I CB 0.126 38.220 38.000 0.155 0.000 1.325 303 I HN 0.318 nan 8.210 nan 0.000 0.557 304 S N 5.675 121.404 115.700 0.048 0.000 2.549 304 S HA 0.201 4.671 4.470 -0.000 0.000 0.280 304 S C -0.585 174.018 174.600 0.005 0.000 1.109 304 S CA -0.807 57.408 58.200 0.025 0.000 0.905 304 S CB 1.702 64.913 63.200 0.018 0.000 1.081 304 S HN 0.611 nan 8.310 nan 0.000 0.477 305 Q N 2.808 122.603 119.800 -0.009 0.000 2.349 305 Q HA 0.135 4.475 4.340 -0.000 0.000 0.287 305 Q C -0.905 175.075 176.000 -0.034 0.000 1.044 305 Q CA 0.873 56.657 55.803 -0.032 0.000 0.918 305 Q CB 0.458 29.178 28.738 -0.030 0.000 1.242 305 Q HN 0.689 nan 8.270 nan 0.000 0.405 306 K N 3.901 124.264 120.400 -0.061 0.000 2.535 306 K HA 0.316 4.636 4.320 -0.000 0.000 0.250 306 K C -1.160 175.399 176.600 -0.068 0.000 0.948 306 K CA -0.620 55.635 56.287 -0.054 0.000 0.796 306 K CB 0.951 33.417 32.500 -0.057 0.000 1.216 306 K HN 0.573 nan 8.250 nan 0.000 0.432 307 N N 4.472 123.154 118.700 -0.030 0.000 2.455 307 N HA 0.344 5.084 4.740 -0.000 0.000 0.280 307 N C -0.614 174.906 175.510 0.017 0.000 1.055 307 N CA -0.090 52.954 53.050 -0.010 0.000 0.961 307 N CB 1.089 39.584 38.487 0.013 0.000 1.121 307 N HN 0.482 nan 8.380 nan 0.000 0.476 308 I N 1.480 122.082 120.570 0.054 0.000 2.389 308 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 308 I C 0.157 176.428 176.117 0.256 0.000 0.999 308 I CA -0.589 60.802 61.300 0.152 0.000 1.129 308 I CB 1.623 39.737 38.000 0.190 0.000 1.288 308 I HN 0.173 nan 8.210 nan 0.000 0.444 309 T N 6.979 121.632 114.554 0.164 0.000 2.851 309 T HA 0.361 4.711 4.350 -0.000 0.000 0.298 309 T C 0.336 175.107 174.700 0.118 0.000 0.977 309 T CA -0.356 61.818 62.100 0.124 0.000 1.126 309 T CB 0.462 69.367 68.868 0.062 0.000 0.916 309 T HN 0.276 nan 8.240 nan 0.000 0.529 310 L N 2.727 123.990 121.223 0.068 0.000 2.467 310 L HA 0.191 4.531 4.340 -0.000 0.000 0.270 310 L C 1.045 177.939 176.870 0.040 0.000 1.205 310 L CA -0.596 54.238 54.840 -0.011 0.000 0.828 310 L CB 0.155 42.163 42.059 -0.083 0.000 1.101 310 L HN 0.714 nan 8.230 nan 0.000 0.479 311 H N 3.875 122.924 119.070 -0.035 0.000 3.034 311 H HA -0.018 4.538 4.556 -0.000 0.000 0.324 311 H C -1.738 173.579 175.328 -0.018 0.000 1.015 311 H CA -0.682 55.359 56.048 -0.012 0.000 1.429 311 H CB 0.921 30.677 29.762 -0.009 0.000 1.429 311 H HN 0.309 nan 8.280 nan 0.000 0.585 312 P HA -0.265 nan 4.420 nan 0.000 0.217 312 P C 0.777 178.132 177.300 0.092 0.000 1.158 312 P CA 2.246 65.320 63.100 -0.044 0.000 0.887 312 P CB 0.185 31.803 31.700 -0.137 0.000 0.792 313 K N -1.450 119.124 120.400 0.290 0.000 2.211 313 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 313 K C 1.910 178.577 176.600 0.112 0.000 1.050 313 K CA 0.907 57.306 56.287 0.187 0.000 0.945 313 K CB -0.376 32.225 32.500 0.168 0.000 0.732 313 K HN 0.123 nan 8.250 nan 0.000 0.451 314 I N 1.265 121.906 120.570 0.118 0.000 2.233 314 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 314 I C 2.508 178.629 176.117 0.006 0.000 1.093 314 I CA 1.465 62.788 61.300 0.038 0.000 1.380 314 I CB -1.353 36.643 38.000 -0.006 0.000 1.067 314 I HN 0.137 nan 8.210 nan 0.000 0.413 315 S N 0.856 116.561 115.700 0.009 0.000 2.382 315 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 315 S C 2.028 176.628 174.600 -0.001 0.000 1.027 315 S CA 1.255 59.450 58.200 -0.008 0.000 0.991 315 S CB -0.484 62.714 63.200 -0.003 0.000 0.823 315 S HN 0.435 nan 8.310 nan 0.000 0.469 316 K N 1.125 121.534 120.400 0.014 0.000 2.062 316 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 316 K C 2.275 178.879 176.600 0.007 0.000 1.051 316 K CA 1.000 57.293 56.287 0.011 0.000 0.941 316 K CB -0.329 32.182 32.500 0.018 0.000 0.719 316 K HN 0.462 nan 8.250 nan 0.000 0.440 317 L N 1.267 122.500 121.223 0.017 0.000 2.012 317 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 317 L C 2.188 179.050 176.870 -0.014 0.000 1.073 317 L CA 1.361 56.209 54.840 0.013 0.000 0.748 317 L CB -0.198 41.886 42.059 0.042 0.000 0.891 317 L HN 0.243 nan 8.230 nan 0.000 0.431 318 I N -0.145 120.411 120.570 -0.024 0.000 2.226 318 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 318 I C 2.543 178.643 176.117 -0.027 0.000 1.100 318 I CA 1.750 63.028 61.300 -0.038 0.000 1.374 318 I CB -0.382 37.589 38.000 -0.048 0.000 1.057 318 I HN 0.432 nan 8.210 nan 0.000 0.413 319 E N 1.126 121.315 120.200 -0.018 0.000 2.047 319 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 319 E C 1.700 178.291 176.600 -0.014 0.000 0.987 319 E CA 1.529 57.920 56.400 -0.014 0.000 0.799 319 E CB 0.094 29.789 29.700 -0.008 0.000 0.752 319 E HN 0.382 nan 8.360 nan 0.000 0.449 320 D N 0.652 121.045 120.400 -0.013 0.000 2.097 320 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 320 D C 2.162 178.451 176.300 -0.018 0.000 0.989 320 D CA 0.933 54.925 54.000 -0.014 0.000 0.827 320 D CB -0.239 40.553 40.800 -0.013 0.000 0.966 320 D HN 0.277 nan 8.370 nan 0.000 0.456 321 L N 0.549 121.759 121.223 -0.021 0.000 2.083 321 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 321 L C 2.395 179.253 176.870 -0.020 0.000 1.083 321 L CA 1.028 55.854 54.840 -0.023 0.000 0.752 321 L CB -0.228 41.812 42.059 -0.031 0.000 0.899 321 L HN -0.033 nan 8.230 nan 0.000 0.433 322 K N -0.099 120.289 120.400 -0.020 0.000 2.147 322 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 322 K C 1.777 178.369 176.600 -0.013 0.000 1.049 322 K CA 1.104 57.380 56.287 -0.017 0.000 0.936 322 K CB -0.148 32.342 32.500 -0.017 0.000 0.722 322 K HN 0.309 nan 8.250 nan 0.000 0.446 323 N N 0.731 119.423 118.700 -0.013 0.000 2.381 323 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 323 N C 1.007 176.510 175.510 -0.012 0.000 1.025 323 N CA 0.896 53.939 53.050 -0.011 0.000 0.888 323 N CB 0.165 38.645 38.487 -0.011 0.000 0.965 323 N HN 0.010 nan 8.380 nan 0.000 0.438 324 K N 1.158 121.549 120.400 -0.014 0.000 2.410 324 K HA 0.102 4.421 4.320 -0.000 0.000 0.200 324 K C -0.007 176.585 176.600 -0.012 0.000 1.023 324 K CA 0.001 56.279 56.287 -0.015 0.000 1.149 324 K CB 0.349 32.838 32.500 -0.018 0.000 0.859 324 K HN 0.042 nan 8.250 nan 0.000 0.514 325 Q N -0.714 119.079 119.800 -0.011 0.000 2.494 325 Q HA -0.209 4.131 4.340 -0.000 0.000 0.266 325 Q C -0.219 175.776 176.000 -0.008 0.000 1.053 325 Q CA 0.917 56.715 55.803 -0.008 0.000 1.029 325 Q CB -2.674 26.060 28.738 -0.006 0.000 1.423 325 Q HN 0.395 nan 8.270 nan 0.000 0.516 326 I N 0.998 121.561 120.570 -0.011 0.000 2.355 326 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 326 I C 0.227 176.334 176.117 -0.018 0.000 0.999 326 I CA -0.551 60.743 61.300 -0.010 0.000 1.163 326 I CB 1.585 39.580 38.000 -0.008 0.000 1.316 326 I HN -0.170 nan 8.210 nan 0.000 0.454 327 E N 3.760 123.949 120.200 -0.018 0.000 2.229 327 E HA 0.450 4.800 4.350 -0.000 0.000 0.283 327 E C 0.001 176.572 176.600 -0.048 0.000 1.030 327 E CA -0.623 55.758 56.400 -0.030 0.000 0.836 327 E CB 1.622 31.307 29.700 -0.025 0.000 1.068 327 E HN 0.765 nan 8.360 nan 0.000 0.401 328 T N 0.733 115.247 114.554 -0.067 0.000 2.883 328 T HA 0.795 5.145 4.350 -0.000 0.000 0.296 328 T C -0.218 174.417 174.700 -0.109 0.000 1.117 328 T CA -1.156 60.884 62.100 -0.100 0.000 1.006 328 T CB 1.826 70.625 68.868 -0.115 0.000 1.191 328 T HN 0.399 nan 8.240 nan 0.000 0.508 329 R N 0.375 120.789 120.500 -0.144 0.000 2.799 329 R HA 0.656 4.996 4.340 -0.000 0.000 0.270 329 R C -3.054 173.136 176.300 -0.183 0.000 1.010 329 R CA -2.085 53.924 56.100 -0.151 0.000 0.916 329 R CB 1.753 31.947 30.300 -0.176 0.000 1.228 329 R HN 0.409 nan 8.270 nan 0.000 0.469 330 P HA 0.141 nan 4.420 nan 0.000 0.274 330 P C -0.430 176.768 177.300 -0.171 0.000 1.256 330 P CA -0.377 62.594 63.100 -0.215 0.000 0.795 330 P CB 0.527 32.093 31.700 -0.223 0.000 1.038 331 L N -0.300 120.869 121.223 -0.091 0.000 2.479 331 L HA 0.227 4.567 4.340 -0.000 0.000 0.248 331 L C 0.478 177.484 176.870 0.227 0.000 1.205 331 L CA -0.511 54.363 54.840 0.057 0.000 0.817 331 L CB -0.058 42.170 42.059 0.281 0.000 1.162 331 L HN 0.386 nan 8.230 nan 0.000 0.486 332 W N 0.881 122.320 121.300 0.232 0.000 2.293 332 W HA 0.035 4.695 4.660 -0.000 0.000 0.342 332 W C 0.544 177.277 176.519 0.356 0.000 1.274 332 W CA 0.034 57.455 57.345 0.127 0.000 1.290 332 W CB 0.125 29.432 29.460 -0.256 0.000 1.176 332 W HN 0.289 nan 8.180 nan 0.000 0.570 333 K N 3.322 123.960 120.400 0.397 0.000 2.268 333 K HA 0.519 4.839 4.320 -0.000 0.000 0.276 333 K C 0.123 176.737 176.600 0.023 0.000 1.080 333 K CA -0.592 55.663 56.287 -0.053 0.000 0.910 333 K CB 0.356 32.654 32.500 -0.337 0.000 1.163 333 K HN 0.565 nan 8.250 nan 0.000 0.465 334 A N 5.048 127.906 122.820 0.064 0.000 2.624 334 A HA -0.111 4.209 4.320 -0.000 0.000 0.231 334 A C 1.381 178.833 177.584 -0.220 0.000 1.034 334 A CA 0.152 52.197 52.037 0.013 0.000 0.754 334 A CB 0.086 19.085 19.000 -0.000 0.000 0.953 334 A HN 0.903 nan 8.150 nan 0.000 0.509 335 M N 2.316 121.763 119.600 -0.255 0.000 2.202 335 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 335 M C 1.816 177.805 176.300 -0.518 0.000 1.063 335 M CA 1.944 56.951 55.300 -0.489 0.000 1.097 335 M CB -1.396 30.497 32.600 -1.177 0.000 1.382 335 M HN 1.006 nan 8.290 nan 0.000 0.413 336 H N -1.050 117.770 119.070 -0.417 0.000 2.562 336 H HA 0.081 4.636 4.556 -0.000 0.000 0.272 336 H C 0.930 176.195 175.328 -0.106 0.000 1.019 336 H CA 1.525 57.440 56.048 -0.222 0.000 1.160 336 H CB -0.603 29.099 29.762 -0.100 0.000 1.334 336 H HN 0.423 nan 8.280 nan 0.000 0.611 337 T N -2.477 111.814 114.554 -0.438 0.000 3.091 337 T HA 0.130 4.480 4.350 -0.000 0.000 0.277 337 T C 0.275 174.873 174.700 -0.171 0.000 0.996 337 T CA -0.597 61.320 62.100 -0.306 0.000 0.897 337 T CB 0.490 69.112 68.868 -0.411 0.000 1.109 337 T HN 0.088 nan 8.240 nan 0.000 0.534 338 Q N 1.652 121.383 119.800 -0.115 0.000 2.257 338 Q HA 0.348 4.688 4.340 -0.000 0.000 0.255 338 Q C 0.856 176.832 176.000 -0.042 0.000 0.920 338 Q CA -0.207 55.560 55.803 -0.060 0.000 0.927 338 Q CB 2.212 30.945 28.738 -0.009 0.000 1.229 338 Q HN 0.343 nan 8.270 nan 0.000 0.433 339 E N 2.512 122.672 120.200 -0.066 0.000 2.130 339 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 339 E C 1.466 178.002 176.600 -0.106 0.000 0.998 339 E CA 1.401 57.764 56.400 -0.063 0.000 0.806 339 E CB -0.161 29.503 29.700 -0.059 0.000 0.738 339 E HN 0.449 nan 8.360 nan 0.000 0.459 340 V N -0.403 119.380 119.914 -0.219 0.000 2.469 340 V HA -0.191 3.929 4.120 -0.000 0.000 0.251 340 V C 1.248 177.073 176.094 -0.447 0.000 1.064 340 V CA 1.800 63.865 62.300 -0.390 0.000 1.066 340 V CB -0.444 31.007 31.823 -0.620 0.000 0.667 340 V HN 0.392 nan 8.190 nan 0.000 0.461 341 F N 0.434 120.380 119.950 -0.007 0.000 2.660 341 F HA 0.284 4.811 4.527 -0.000 0.000 0.297 341 F C 1.053 176.886 175.800 0.054 0.000 1.132 341 F CA -0.187 57.846 58.000 0.054 0.000 1.372 341 F CB -0.036 39.001 39.000 0.062 0.000 1.003 341 F HN -0.117 nan 8.300 nan 0.000 0.524 342 K N 0.509 120.979 120.400 0.118 0.000 2.511 342 K HA 0.294 4.614 4.320 -0.000 0.000 0.280 342 K C 1.163 177.826 176.600 0.104 0.000 1.008 342 K CA 0.883 57.221 56.287 0.086 0.000 1.050 342 K CB 0.133 32.652 32.500 0.032 0.000 0.889 342 K HN 0.777 nan 8.250 nan 0.000 0.484 343 G N 1.560 110.416 108.800 0.092 0.000 2.336 343 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 343 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 343 G C 0.490 175.449 174.900 0.099 0.000 1.053 343 G CA 0.364 45.511 45.100 0.079 0.000 0.625 343 G HN 1.547 nan 8.290 nan 0.000 0.511 344 A N 0.487 123.404 122.820 0.163 0.000 2.448 344 A HA 0.577 4.896 4.320 -0.000 0.000 0.239 344 A C 0.588 178.257 177.584 0.142 0.000 1.080 344 A CA 1.264 53.404 52.037 0.171 0.000 0.779 344 A CB 0.310 19.489 19.000 0.298 0.000 1.026 344 A HN 0.941 nan 8.150 nan 0.000 0.499 345 K N 0.259 120.713 120.400 0.091 0.000 2.144 345 K HA 0.592 4.912 4.320 -0.000 0.000 0.270 345 K C -0.505 176.157 176.600 0.103 0.000 1.005 345 K CA 0.194 56.510 56.287 0.048 0.000 0.932 345 K CB 0.879 33.393 32.500 0.024 0.000 1.021 345 K HN 0.964 nan 8.250 nan 0.000 0.462 346 A N 3.448 126.269 122.820 0.002 0.000 2.459 346 A HA 0.423 4.743 4.320 -0.000 0.000 0.296 346 A C -2.017 175.472 177.584 -0.159 0.000 1.039 346 A CA -0.675 51.394 52.037 0.053 0.000 0.698 346 A CB 0.667 19.723 19.000 0.093 0.000 1.261 346 A HN 0.646 nan 8.150 nan 0.000 0.405 347 Y N 2.089 122.362 120.300 -0.046 0.000 2.353 347 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 347 Y C 0.126 175.959 175.900 -0.111 0.000 0.972 347 Y CA -0.224 57.837 58.100 -0.065 0.000 1.157 347 Y CB 1.262 39.697 38.460 -0.042 0.000 1.157 347 Y HN 0.567 nan 8.280 nan 0.000 0.495 348 L N 2.689 123.873 121.223 -0.065 0.000 2.323 348 L HA 0.543 4.883 4.340 -0.000 0.000 0.265 348 L C 0.112 176.946 176.870 -0.060 0.000 1.012 348 L CA -0.921 53.843 54.840 -0.128 0.000 0.820 348 L CB 1.813 43.710 42.059 -0.271 0.000 1.334 348 L HN 0.605 nan 8.230 nan 0.000 0.427 349 N N -0.782 117.880 118.700 -0.064 0.000 2.118 349 N HA 0.195 4.935 4.740 -0.000 0.000 0.226 349 N C 0.755 176.228 175.510 -0.061 0.000 1.305 349 N CA 0.309 53.334 53.050 -0.041 0.000 0.890 349 N CB 1.362 39.838 38.487 -0.019 0.000 1.118 349 N HN 0.840 nan 8.380 nan 0.000 0.511 350 G N 0.440 109.191 108.800 -0.082 0.000 2.195 350 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.246 350 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.246 350 G C 0.835 175.640 174.900 -0.158 0.000 0.984 350 G CA 0.443 45.496 45.100 -0.079 0.000 0.633 350 G HN 0.346 nan 8.290 nan 0.000 0.525 351 N N 1.492 120.048 118.700 -0.239 0.000 2.080 351 N HA -0.088 4.652 4.740 -0.000 0.000 0.189 351 N C 2.657 177.724 175.510 -0.738 0.000 1.036 351 N CA 2.221 54.940 53.050 -0.553 0.000 0.846 351 N CB -0.742 37.459 38.487 -0.477 0.000 1.015 351 N HN 0.770 nan 8.380 nan 0.000 0.423 352 S N 0.868 116.308 115.700 -0.432 0.000 2.383 352 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 352 S C 1.737 176.185 174.600 -0.254 0.000 1.030 352 S CA 1.082 58.970 58.200 -0.520 0.000 1.002 352 S CB -0.447 62.613 63.200 -0.234 0.000 0.829 352 S HN 0.357 nan 8.310 nan 0.000 0.467 353 E N 0.638 120.793 120.200 -0.074 0.000 2.107 353 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 353 E C 2.032 178.685 176.600 0.089 0.000 0.982 353 E CA 0.955 57.386 56.400 0.052 0.000 0.809 353 E CB -0.263 29.480 29.700 0.072 0.000 0.756 353 E HN 0.441 nan 8.360 nan 0.000 0.459 354 L N 0.340 121.536 121.223 -0.045 0.000 2.056 354 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 354 L C 1.895 178.842 176.870 0.128 0.000 1.078 354 L CA 1.612 56.461 54.840 0.015 0.000 0.749 354 L CB -0.422 41.595 42.059 -0.071 0.000 0.901 354 L HN 0.104 nan 8.230 nan 0.000 0.433 355 F N -1.767 118.175 119.950 -0.012 0.000 2.216 355 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 355 F C 2.278 178.101 175.800 0.038 0.000 1.085 355 F CA 0.939 58.902 58.000 -0.062 0.000 1.326 355 F CB -0.361 38.505 39.000 -0.223 0.000 1.027 355 F HN 0.196 nan 8.300 nan 0.000 0.497 356 F N 1.908 121.951 119.950 0.155 0.000 2.146 356 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 356 F C 2.635 178.508 175.800 0.121 0.000 1.096 356 F CA 1.673 59.773 58.000 0.167 0.000 1.275 356 F CB -0.405 38.686 39.000 0.153 0.000 1.008 356 F HN -0.010 nan 8.300 nan 0.000 0.480 357 Q N -0.069 119.806 119.800 0.125 0.000 2.172 357 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 357 Q C 1.418 177.434 176.000 0.027 0.000 0.964 357 Q CA 1.317 57.141 55.803 0.035 0.000 0.855 357 Q CB -0.437 28.401 28.738 0.165 0.000 0.918 357 Q HN 0.387 nan 8.270 nan 0.000 0.444 358 K N 0.723 121.159 120.400 0.060 0.000 2.358 358 K HA 0.220 4.540 4.320 -0.000 0.000 0.200 358 K C 0.356 176.933 176.600 -0.039 0.000 1.030 358 K CA 0.148 56.442 56.287 0.012 0.000 1.097 358 K CB 1.208 33.752 32.500 0.073 0.000 0.862 358 K HN 0.211 nan 8.250 nan 0.000 0.534 359 G N 1.107 109.873 108.800 -0.056 0.000 2.437 359 G HA2 0.561 4.521 3.960 -0.000 0.000 0.319 359 G HA3 0.561 4.521 3.960 -0.000 0.000 0.319 359 G C -1.229 173.582 174.900 -0.148 0.000 1.158 359 G CA -0.331 44.710 45.100 -0.099 0.000 0.899 359 G HN 0.059 nan 8.290 nan 0.000 0.502 360 I N -0.298 120.159 120.570 -0.188 0.000 2.692 360 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 360 I C -0.832 175.100 176.117 -0.309 0.000 1.200 360 I CA -0.963 60.204 61.300 -0.221 0.000 1.036 360 I CB 1.879 39.770 38.000 -0.181 0.000 1.258 360 I HN 0.588 nan 8.210 nan 0.000 0.421 361 C N 8.218 127.340 119.300 -0.297 0.000 2.273 361 C HA 0.704 5.164 4.460 -0.000 0.000 0.328 361 C C -0.322 174.505 174.990 -0.271 0.000 1.275 361 C CA -0.625 58.200 59.018 -0.322 0.000 1.704 361 C CB -0.982 26.582 27.740 -0.293 0.000 2.326 361 C HN 0.701 nan 8.230 nan 0.000 0.517 362 L N 6.922 127.962 121.223 -0.305 0.000 2.375 362 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 362 L C -2.007 174.799 176.870 -0.107 0.000 1.058 362 L CA -1.892 52.767 54.840 -0.303 0.000 0.803 362 L CB 0.826 42.457 42.059 -0.715 0.000 1.212 362 L HN 0.417 nan 8.230 nan 0.000 0.451 363 P HA 0.018 nan 4.420 nan 0.000 0.264 363 P C -0.514 176.883 177.300 0.162 0.000 1.193 363 P CA 0.355 63.502 63.100 0.079 0.000 0.763 363 P CB 0.533 32.301 31.700 0.114 0.000 0.810 364 S N 1.281 117.022 115.700 0.068 0.000 2.941 364 S HA 0.254 4.724 4.470 -0.000 0.000 0.251 364 S C 0.707 175.273 174.600 -0.058 0.000 1.029 364 S CA -0.483 57.743 58.200 0.045 0.000 1.062 364 S CB 0.459 63.654 63.200 -0.009 0.000 0.977 364 S HN 0.603 nan 8.310 nan 0.000 0.552 365 G N 1.946 110.731 108.800 -0.025 0.000 2.380 365 G HA2 0.264 4.223 3.960 -0.000 0.000 0.242 365 G HA3 0.264 4.223 3.960 -0.000 0.000 0.242 365 G C 1.046 175.914 174.900 -0.052 0.000 1.298 365 G CA 0.217 45.286 45.100 -0.051 0.000 0.878 365 G HN 0.384 nan 8.290 nan 0.000 0.542 366 T N -0.325 114.174 114.554 -0.092 0.000 3.007 366 T HA 0.023 4.373 4.350 -0.000 0.000 0.270 366 T C 2.263 176.961 174.700 -0.003 0.000 1.107 366 T CA 1.265 63.323 62.100 -0.069 0.000 1.118 366 T CB 0.047 68.858 68.868 -0.095 0.000 0.889 366 T HN 0.649 nan 8.240 nan 0.000 0.506 367 A N 0.905 123.728 122.820 0.005 0.000 2.209 367 A HA 0.400 4.720 4.320 -0.000 0.000 0.212 367 A C 1.212 178.822 177.584 0.043 0.000 1.158 367 A CA 0.003 52.054 52.037 0.024 0.000 0.742 367 A CB -0.734 18.276 19.000 0.016 0.000 0.790 367 A HN 0.588 nan 8.150 nan 0.000 0.472 368 M N 1.557 121.192 119.600 0.058 0.000 2.228 368 M HA 0.156 4.636 4.480 -0.000 0.000 0.351 368 M C 0.718 177.103 176.300 0.142 0.000 1.233 368 M CA -0.150 55.198 55.300 0.081 0.000 1.129 368 M CB 0.941 33.594 32.600 0.088 0.000 1.604 368 M HN 0.440 nan 8.290 nan 0.000 0.457 369 S N 2.309 118.048 115.700 0.065 0.000 2.707 369 S HA 0.308 4.777 4.470 -0.000 0.000 0.276 369 S C 0.786 175.254 174.600 -0.220 0.000 1.179 369 S CA -0.908 57.294 58.200 0.002 0.000 0.992 369 S CB 1.547 64.710 63.200 -0.061 0.000 1.030 369 S HN 0.821 nan 8.310 nan 0.000 0.554 370 K N 0.132 120.099 120.400 -0.722 0.000 2.152 370 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 370 K C 0.973 177.249 176.600 -0.541 0.000 1.048 370 K CA 1.787 57.263 56.287 -1.351 0.000 0.933 370 K CB -0.351 31.212 32.500 -1.562 0.000 0.721 370 K HN 0.624 nan 8.250 nan 0.000 0.447 371 D N 1.086 121.281 120.400 -0.342 0.000 2.117 371 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 371 D C 1.492 177.730 176.300 -0.102 0.000 0.982 371 D CA 1.019 54.900 54.000 -0.199 0.000 0.828 371 D CB -0.222 40.485 40.800 -0.156 0.000 0.967 371 D HN 0.266 nan 8.370 nan 0.000 0.464 372 D N 0.406 120.750 120.400 -0.093 0.000 2.104 372 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 372 D C 2.287 178.565 176.300 -0.036 0.000 0.994 372 D CA 0.549 54.522 54.000 -0.044 0.000 0.830 372 D CB -0.182 40.607 40.800 -0.018 0.000 0.959 372 D HN 0.086 nan 8.370 nan 0.000 0.452 373 V N 0.646 120.532 119.914 -0.047 0.000 2.427 373 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 373 V C 2.187 178.287 176.094 0.010 0.000 1.051 373 V CA 1.183 63.436 62.300 -0.078 0.000 1.048 373 V CB -0.612 31.154 31.823 -0.096 0.000 0.666 373 V HN 0.153 nan 8.190 nan 0.000 0.456 374 Y N 1.241 121.416 120.300 -0.208 0.000 2.163 374 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 374 Y C 2.639 178.354 175.900 -0.309 0.000 1.136 374 Y CA 1.827 59.588 58.100 -0.565 0.000 1.147 374 Y CB -0.101 37.863 38.460 -0.826 0.000 0.987 374 Y HN 0.206 nan 8.280 nan 0.000 0.509 375 E N 0.375 120.470 120.200 -0.176 0.000 2.077 375 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 375 E C 2.392 178.902 176.600 -0.150 0.000 0.989 375 E CA 1.588 57.883 56.400 -0.175 0.000 0.800 375 E CB -0.427 29.231 29.700 -0.070 0.000 0.746 375 E HN 0.597 nan 8.360 nan 0.000 0.452 376 I N 0.848 121.376 120.570 -0.071 0.000 2.252 376 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 376 I C 2.271 178.388 176.117 -0.001 0.000 1.102 376 I CA 0.807 62.108 61.300 0.002 0.000 1.385 376 I CB -0.183 37.881 38.000 0.107 0.000 1.064 376 I HN -0.030 nan 8.210 nan 0.000 0.414 377 S N 0.233 115.929 115.700 -0.007 0.000 2.382 377 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 377 S C 2.245 176.759 174.600 -0.144 0.000 1.027 377 S CA 1.182 59.386 58.200 0.006 0.000 0.991 377 S CB -0.154 63.106 63.200 0.100 0.000 0.823 377 S HN 0.282 nan 8.310 nan 0.000 0.469 378 K N 1.307 121.516 120.400 -0.317 0.000 2.009 378 K HA 0.060 4.380 4.320 -0.000 0.000 0.210 378 K C 2.107 178.612 176.600 -0.159 0.000 1.049 378 K CA 1.042 57.147 56.287 -0.303 0.000 0.929 378 K CB -1.122 31.152 32.500 -0.376 0.000 0.714 378 K HN 0.455 nan 8.250 nan 0.000 0.440 379 L N -0.015 121.135 121.223 -0.121 0.000 2.042 379 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 379 L C 2.432 179.269 176.870 -0.055 0.000 1.076 379 L CA 1.543 56.338 54.840 -0.075 0.000 0.749 379 L CB -0.614 41.412 42.059 -0.056 0.000 0.893 379 L HN 0.227 nan 8.230 nan 0.000 0.432 380 I N -0.291 120.251 120.570 -0.048 0.000 2.142 380 I HA -0.325 3.844 4.170 -0.000 0.000 0.240 380 I C 2.447 178.564 176.117 0.001 0.000 1.078 380 I CA 1.434 62.723 61.300 -0.019 0.000 1.343 380 I CB -0.270 37.700 38.000 -0.050 0.000 1.046 380 I HN 0.211 nan 8.210 nan 0.000 0.405 381 L N 0.940 122.142 121.223 -0.034 0.000 2.127 381 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 381 L C 3.061 179.861 176.870 -0.117 0.000 1.089 381 L CA 1.757 56.539 54.840 -0.096 0.000 0.757 381 L CB -0.935 41.056 42.059 -0.114 0.000 0.899 381 L HN 0.279 nan 8.230 nan 0.000 0.434 382 K N -0.589 119.760 120.400 -0.084 0.000 2.103 382 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 382 K C 2.234 178.804 176.600 -0.051 0.000 1.052 382 K CA 1.472 57.717 56.287 -0.070 0.000 0.945 382 K CB -0.981 31.483 32.500 -0.061 0.000 0.722 382 K HN 0.250 nan 8.250 nan 0.000 0.443 383 S N 0.895 116.574 115.700 -0.035 0.000 2.348 383 S HA -0.100 4.370 4.470 -0.000 0.000 0.221 383 S C 1.975 176.566 174.600 -0.014 0.000 1.033 383 S CA 1.583 59.773 58.200 -0.016 0.000 1.010 383 S CB -0.488 62.712 63.200 0.001 0.000 0.891 383 S HN 0.675 nan 8.310 nan 0.000 0.442 384 I N -1.589 118.969 120.570 -0.019 0.000 3.564 384 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 384 I C 0.624 176.692 176.117 -0.082 0.000 1.289 384 I CA 0.298 61.575 61.300 -0.038 0.000 1.325 384 I CB -1.608 36.359 38.000 -0.054 0.000 1.039 384 I HN 0.419 nan 8.210 nan 0.000 0.474 385 K N 0.000 120.346 120.400 -0.090 0.000 2.780 385 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 385 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 385 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543