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 1o61_1_A DATA FIRST_RESID 12 DATA SEQUENCE GNELKYIEEV FKSNYIAPLG 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 3.961 3.960 0.002 0.000 0.244 12 G C 0.000 174.819 174.900 -0.136 0.000 0.946 12 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 13 N N 0.474 119.028 118.700 -0.243 0.000 2.276 13 N HA 0.122 4.863 4.740 0.002 0.000 0.212 13 N C 1.291 176.486 175.510 -0.525 0.000 1.127 13 N CA 0.277 53.029 53.050 -0.498 0.000 0.834 13 N CB 1.042 38.959 38.487 -0.949 0.000 1.014 13 N HN 0.499 nan 8.380 nan 0.000 0.491 14 E N 1.127 121.178 120.200 -0.247 0.000 2.048 14 E HA -0.147 4.204 4.350 0.002 0.000 0.202 14 E C 1.840 178.366 176.600 -0.123 0.000 1.021 14 E CA 1.104 57.419 56.400 -0.142 0.000 0.825 14 E CB -0.190 29.466 29.700 -0.073 0.000 0.756 14 E HN 0.290 nan 8.360 nan 0.000 0.454 15 L N 0.583 121.744 121.223 -0.104 0.000 2.046 15 L HA -0.221 4.120 4.340 0.002 0.000 0.208 15 L C 2.555 179.391 176.870 -0.057 0.000 1.077 15 L CA 1.358 56.162 54.840 -0.059 0.000 0.747 15 L CB -0.391 41.640 42.059 -0.046 0.000 0.896 15 L HN 0.126 nan 8.230 nan 0.000 0.432 16 K N -0.119 120.208 120.400 -0.121 0.000 2.032 16 K HA -0.219 4.102 4.320 0.002 0.000 0.209 16 K C 2.161 178.794 176.600 0.056 0.000 1.048 16 K CA 1.743 57.987 56.287 -0.071 0.000 0.927 16 K CB -0.301 32.096 32.500 -0.171 0.000 0.712 16 K HN 0.304 nan 8.250 nan 0.000 0.441 17 Y N 0.406 120.659 120.300 -0.078 0.000 2.242 17 Y HA -0.152 4.399 4.550 0.002 0.000 0.291 17 Y C 2.325 177.965 175.900 -0.434 0.000 1.137 17 Y CA 0.417 58.356 58.100 -0.268 0.000 1.181 17 Y CB -0.027 38.234 38.460 -0.332 0.000 0.989 17 Y HN 0.028 nan 8.280 nan 0.000 0.527 18 I N 0.408 120.921 120.570 -0.095 0.000 2.226 18 I HA -0.282 3.889 4.170 0.002 0.000 0.245 18 I C 2.012 178.200 176.117 0.119 0.000 1.100 18 I CA 1.440 62.710 61.300 -0.050 0.000 1.374 18 I CB -0.340 37.695 38.000 0.058 0.000 1.057 18 I HN 0.313 nan 8.210 nan 0.000 0.413 19 E N 0.646 120.918 120.200 0.120 0.000 2.077 19 E HA -0.245 4.106 4.350 0.002 0.000 0.193 19 E C 2.060 178.763 176.600 0.172 0.000 0.989 19 E CA 1.172 57.672 56.400 0.167 0.000 0.800 19 E CB -0.082 29.677 29.700 0.098 0.000 0.746 19 E HN 0.510 nan 8.360 nan 0.000 0.452 20 E N 0.338 120.614 120.200 0.127 0.000 2.110 20 E HA -0.164 4.187 4.350 0.002 0.000 0.193 20 E C 2.204 178.886 176.600 0.136 0.000 0.988 20 E CA 0.953 57.454 56.400 0.168 0.000 0.804 20 E CB 0.076 29.943 29.700 0.279 0.000 0.745 20 E HN 0.064 nan 8.360 nan 0.000 0.458 21 V N 0.613 120.508 119.914 -0.031 0.000 2.255 21 V HA -0.261 3.860 4.120 0.002 0.000 0.247 21 V C 1.930 177.969 176.094 -0.092 0.000 1.051 21 V CA 1.821 64.051 62.300 -0.117 0.000 1.018 21 V CB -0.520 31.069 31.823 -0.389 0.000 0.641 21 V HN 0.223 nan 8.190 nan 0.000 0.445 22 F N 0.180 120.152 119.950 0.037 0.000 2.186 22 F HA -0.124 4.404 4.527 0.002 0.000 0.299 22 F C 2.446 178.309 175.800 0.105 0.000 1.090 22 F CA 1.941 59.977 58.000 0.060 0.000 1.307 22 F CB -0.279 38.741 39.000 0.033 0.000 1.019 22 F HN 0.015 nan 8.300 nan 0.000 0.489 23 K N 0.233 120.805 120.400 0.288 0.000 2.097 23 K HA -0.128 4.193 4.320 0.002 0.000 0.205 23 K C 1.843 178.640 176.600 0.328 0.000 1.050 23 K CA 1.558 58.001 56.287 0.258 0.000 0.938 23 K CB -0.100 32.521 32.500 0.203 0.000 0.718 23 K HN 0.268 nan 8.250 nan 0.000 0.442 24 S N -0.644 115.193 115.700 0.228 0.000 2.540 24 S HA 0.022 4.493 4.470 0.002 0.000 0.218 24 S C 1.170 175.786 174.600 0.027 0.000 0.977 24 S CA -0.017 58.250 58.200 0.112 0.000 0.918 24 S CB 0.003 63.235 63.200 0.054 0.000 0.806 24 S HN 0.292 nan 8.310 nan 0.000 0.496 25 N N 2.763 121.542 118.700 0.131 0.000 2.094 25 N HA -0.247 4.494 4.740 0.002 0.000 0.191 25 N C 1.570 177.127 175.510 0.078 0.000 1.023 25 N CA 2.209 55.307 53.050 0.081 0.000 0.857 25 N CB -0.813 37.727 38.487 0.088 0.000 1.013 25 N HN 0.834 nan 8.380 nan 0.000 0.426 26 Y N -1.656 118.670 120.300 0.044 0.000 2.497 26 Y HA 0.133 4.684 4.550 0.002 0.000 0.292 26 Y C 1.918 177.838 175.900 0.032 0.000 1.137 26 Y CA 0.708 58.832 58.100 0.039 0.000 1.285 26 Y CB -0.144 38.342 38.460 0.043 0.000 0.991 26 Y HN 0.177 nan 8.280 nan 0.000 0.556 27 I N -0.671 119.479 120.570 -0.700 0.000 4.607 27 I HA 0.437 4.608 4.170 0.002 0.000 0.324 27 I C 1.179 177.125 176.117 -0.286 0.000 1.279 27 I CA -0.099 60.853 61.300 -0.579 0.000 1.286 27 I CB 0.181 37.597 38.000 -0.974 0.000 1.265 27 I HN 0.195 nan 8.210 nan 0.000 0.446 28 A N 1.707 124.393 122.820 -0.223 0.000 2.296 28 A HA 0.532 4.853 4.320 0.002 0.000 0.264 28 A C -2.232 175.303 177.584 -0.081 0.000 1.097 28 A CA -0.805 51.158 52.037 -0.124 0.000 0.811 28 A CB -0.753 18.198 19.000 -0.081 0.000 1.072 28 A HN 0.102 nan 8.150 nan 0.000 0.495 29 P HA 0.236 nan 4.420 nan 0.000 0.269 29 P C -0.468 176.811 177.300 -0.036 0.000 1.215 29 P CA -0.380 62.688 63.100 -0.053 0.000 0.780 29 P CB 0.256 31.920 31.700 -0.060 0.000 0.898 30 L N 1.970 123.179 121.223 -0.023 0.000 2.453 30 L HA 0.325 4.666 4.340 0.002 0.000 0.272 30 L C 1.270 178.140 176.870 -0.000 0.000 1.182 30 L CA 1.163 55.999 54.840 -0.006 0.000 0.858 30 L CB -0.801 41.258 42.059 -0.000 0.000 1.120 30 L HN 0.732 nan 8.230 nan 0.000 0.474 31 G N 3.114 111.924 108.800 0.018 0.000 2.283 31 G HA2 -0.372 3.589 3.960 0.002 0.000 0.280 31 G HA3 -0.372 3.589 3.960 0.002 0.000 0.280 31 G C 0.894 175.808 174.900 0.023 0.000 1.029 31 G CA 0.907 46.029 45.100 0.036 0.000 0.840 31 G HN 0.912 nan 8.290 nan 0.000 0.505 32 E N -0.961 119.235 120.200 -0.007 0.000 2.065 32 E HA -0.194 4.157 4.350 0.002 0.000 0.201 32 E C 1.912 178.395 176.600 -0.196 0.000 1.016 32 E CA 1.821 58.148 56.400 -0.122 0.000 0.818 32 E CB -0.193 29.401 29.700 -0.177 0.000 0.749 32 E HN 0.642 nan 8.360 nan 0.000 0.453 33 F N -0.489 119.425 119.950 -0.060 0.000 2.407 33 F HA -0.065 4.463 4.527 0.002 0.000 0.299 33 F C 2.066 177.872 175.800 0.010 0.000 1.097 33 F CA 0.315 58.275 58.000 -0.067 0.000 1.422 33 F CB 0.065 39.002 39.000 -0.105 0.000 1.067 33 F HN -0.021 nan 8.300 nan 0.000 0.539 34 V N 0.103 120.122 119.914 0.174 0.000 2.379 34 V HA -0.256 3.865 4.120 0.002 0.000 0.245 34 V C 2.078 178.251 176.094 0.132 0.000 1.044 34 V CA 1.679 64.088 62.300 0.182 0.000 1.036 34 V CB -0.550 31.350 31.823 0.128 0.000 0.664 34 V HN 0.305 nan 8.190 nan 0.000 0.453 35 N N 0.570 119.301 118.700 0.051 0.000 2.084 35 N HA -0.151 4.590 4.740 0.002 0.000 0.190 35 N C 1.968 177.483 175.510 0.010 0.000 1.030 35 N CA 1.412 54.468 53.050 0.011 0.000 0.849 35 N CB -0.380 38.087 38.487 -0.033 0.000 1.012 35 N HN 0.461 nan 8.380 nan 0.000 0.423 36 R N -0.339 120.146 120.500 -0.025 0.000 2.096 36 R HA -0.062 4.279 4.340 0.002 0.000 0.235 36 R C 1.947 178.319 176.300 0.119 0.000 1.127 36 R CA 0.727 56.810 56.100 -0.027 0.000 0.968 36 R CB -0.358 29.834 30.300 -0.180 0.000 0.861 36 R HN 0.160 nan 8.270 nan 0.000 0.440 37 F N 2.349 122.285 119.950 -0.022 0.000 2.102 37 F HA -0.135 4.393 4.527 0.002 0.000 0.298 37 F C 1.723 177.525 175.800 0.003 0.000 1.105 37 F CA 1.488 59.480 58.000 -0.013 0.000 1.239 37 F CB -0.395 38.587 39.000 -0.030 0.000 0.991 37 F HN -0.032 nan 8.300 nan 0.000 0.474 38 E N -0.548 119.644 120.200 -0.014 0.000 2.077 38 E HA -0.297 4.054 4.350 0.002 0.000 0.193 38 E C 2.088 178.673 176.600 -0.024 0.000 0.989 38 E CA 1.376 57.709 56.400 -0.110 0.000 0.800 38 E CB -0.321 29.347 29.700 -0.053 0.000 0.746 38 E HN 0.329 nan 8.360 nan 0.000 0.452 39 Q N 0.876 120.688 119.800 0.019 0.000 2.124 39 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 39 Q C 2.139 178.177 176.000 0.063 0.000 0.977 39 Q CA 2.027 57.848 55.803 0.031 0.000 0.850 39 Q CB -0.250 28.499 28.738 0.018 0.000 0.901 39 Q HN 0.257 nan 8.270 nan 0.000 0.429 40 S N -1.591 114.167 115.700 0.097 0.000 2.399 40 S HA -0.098 4.373 4.470 0.002 0.000 0.231 40 S C 1.932 176.623 174.600 0.151 0.000 1.022 40 S CA 1.218 59.502 58.200 0.139 0.000 0.983 40 S CB -0.629 62.686 63.200 0.191 0.000 0.803 40 S HN 0.194 nan 8.310 nan 0.000 0.480 41 V N 1.997 121.971 119.914 0.100 0.000 2.453 41 V HA -0.062 4.059 4.120 0.002 0.000 0.247 41 V C 2.613 178.796 176.094 0.147 0.000 1.048 41 V CA 1.801 64.167 62.300 0.111 0.000 1.049 41 V CB -0.638 31.204 31.823 0.032 0.000 0.672 41 V HN 0.474 nan 8.190 nan 0.000 0.457 42 K N -0.048 120.409 120.400 0.096 0.000 2.057 42 K HA -0.164 4.157 4.320 0.002 0.000 0.206 42 K C 1.908 178.564 176.600 0.092 0.000 1.050 42 K CA 1.656 57.992 56.287 0.081 0.000 0.935 42 K CB -0.269 32.258 32.500 0.044 0.000 0.715 42 K HN 0.415 nan 8.250 nan 0.000 0.439 43 D N -0.098 120.365 120.400 0.105 0.000 2.144 43 D HA -0.177 4.464 4.640 0.002 0.000 0.199 43 D C 1.758 178.139 176.300 0.135 0.000 0.984 43 D CA 1.158 55.220 54.000 0.103 0.000 0.834 43 D CB -0.180 40.684 40.800 0.107 0.000 0.955 43 D HN 0.191 nan 8.370 nan 0.000 0.465 44 Y N 1.540 121.883 120.300 0.071 0.000 2.184 44 Y HA -0.182 4.369 4.550 0.002 0.000 0.290 44 Y C 2.537 178.504 175.900 0.112 0.000 1.129 44 Y CA 1.964 60.120 58.100 0.094 0.000 1.144 44 Y CB -0.128 38.374 38.460 0.071 0.000 0.995 44 Y HN -0.028 nan 8.280 nan 0.000 0.513 45 S N -1.218 114.599 115.700 0.194 0.000 2.470 45 S HA 0.021 4.492 4.470 0.002 0.000 0.225 45 S C 0.824 175.452 174.600 0.045 0.000 1.006 45 S CA 0.646 58.909 58.200 0.106 0.000 0.934 45 S CB -0.015 63.316 63.200 0.218 0.000 0.778 45 S HN 0.397 nan 8.310 nan 0.000 0.517 46 K N 0.529 120.958 120.400 0.048 0.000 3.423 46 K HA -0.115 4.206 4.320 0.002 0.000 0.306 46 K C 0.118 176.720 176.600 0.004 0.000 1.331 46 K CA 0.944 57.241 56.287 0.017 0.000 0.905 46 K CB -2.724 29.775 32.500 -0.002 0.000 1.332 46 K HN 0.579 nan 8.250 nan 0.000 0.473 47 S N 0.420 116.134 115.700 0.025 0.000 2.580 47 S HA 0.212 4.683 4.470 0.002 0.000 0.274 47 S C 1.255 175.856 174.600 0.000 0.000 1.329 47 S CA -0.232 57.971 58.200 0.004 0.000 1.036 47 S CB 0.905 64.120 63.200 0.024 0.000 0.919 47 S HN 0.224 nan 8.310 nan 0.000 0.515 48 E N 1.997 122.185 120.200 -0.019 0.000 2.442 48 E HA 0.102 4.453 4.350 0.002 0.000 0.195 48 E C -0.231 176.362 176.600 -0.012 0.000 1.030 48 E CA 0.288 56.677 56.400 -0.018 0.000 0.869 48 E CB 0.127 29.809 29.700 -0.030 0.000 0.857 48 E HN 0.509 nan 8.360 nan 0.000 0.505 49 N N 0.376 119.069 118.700 -0.011 0.000 2.310 49 N HA 0.489 5.230 4.740 0.002 0.000 0.292 49 N C -1.380 174.136 175.510 0.010 0.000 1.049 49 N CA -0.282 52.768 53.050 -0.001 0.000 0.849 49 N CB 2.292 40.776 38.487 -0.004 0.000 1.532 49 N HN -0.063 nan 8.380 nan 0.000 0.479 50 A N 1.410 124.236 122.820 0.011 0.000 2.455 50 A HA 0.678 4.999 4.320 0.002 0.000 0.300 50 A C -1.642 175.941 177.584 -0.002 0.000 1.040 50 A CA -0.569 51.470 52.037 0.003 0.000 0.697 50 A CB 1.422 20.414 19.000 -0.013 0.000 1.265 50 A HN 0.498 nan 8.150 nan 0.000 0.407 51 L N 2.254 123.477 121.223 -0.001 0.000 2.406 51 L HA 0.779 5.120 4.340 0.002 0.000 0.270 51 L C 0.042 176.908 176.870 -0.006 0.000 0.982 51 L CA -0.207 54.642 54.840 0.014 0.000 0.843 51 L CB 1.369 43.459 42.059 0.052 0.000 1.225 51 L HN 1.035 nan 8.230 nan 0.000 0.412 52 A N 6.342 129.153 122.820 -0.014 0.000 2.354 52 A HA 0.690 5.011 4.320 0.002 0.000 0.281 52 A C -0.646 176.981 177.584 0.072 0.000 1.174 52 A CA -0.139 51.896 52.037 -0.003 0.000 0.828 52 A CB -0.093 18.931 19.000 0.040 0.000 1.099 52 A HN 0.780 nan 8.150 nan 0.000 0.516 53 L N 1.622 122.892 121.223 0.078 0.000 2.257 53 L HA 0.417 4.758 4.340 0.002 0.000 0.257 53 L C 0.786 177.709 176.870 0.088 0.000 1.033 53 L CA -1.171 53.717 54.840 0.079 0.000 0.835 53 L CB 1.168 43.237 42.059 0.017 0.000 1.398 53 L HN 0.621 nan 8.230 nan 0.000 0.429 54 N N -0.103 118.638 118.700 0.069 0.000 2.381 54 N HA -0.060 4.681 4.740 0.002 0.000 0.182 54 N C 0.093 175.636 175.510 0.056 0.000 1.025 54 N CA 0.801 53.897 53.050 0.076 0.000 0.888 54 N CB 0.001 38.547 38.487 0.098 0.000 0.965 54 N HN 0.673 nan 8.380 nan 0.000 0.438 55 S N -2.908 112.791 115.700 -0.000 0.000 2.611 55 S HA 0.655 5.126 4.470 0.002 0.000 0.268 55 S C 0.352 174.947 174.600 -0.007 0.000 1.156 55 S CA -0.327 57.888 58.200 0.024 0.000 0.817 55 S CB 1.180 64.385 63.200 0.008 0.000 1.122 55 S HN -0.004 nan 8.310 nan 0.000 0.466 56 A N 0.918 123.756 122.820 0.029 0.000 1.968 56 A HA 0.150 4.471 4.320 0.002 0.000 0.217 56 A C 1.945 179.503 177.584 -0.043 0.000 1.169 56 A CA 1.980 54.018 52.037 0.001 0.000 0.638 56 A CB -1.555 17.456 19.000 0.017 0.000 0.812 56 A HN 0.887 nan 8.150 nan 0.000 0.446 57 T N 0.375 114.911 114.554 -0.029 0.000 2.746 57 T HA -0.041 4.310 4.350 0.002 0.000 0.267 57 T C 2.222 176.864 174.700 -0.097 0.000 1.039 57 T CA 1.551 63.628 62.100 -0.038 0.000 1.142 57 T CB -0.376 68.507 68.868 0.024 0.000 0.866 57 T HN 0.573 nan 8.240 nan 0.000 0.444 58 A N 1.305 123.971 122.820 -0.258 0.000 1.933 58 A HA 0.195 4.516 4.320 0.002 0.000 0.218 58 A C 2.616 179.974 177.584 -0.377 0.000 1.175 58 A CA 1.737 53.383 52.037 -0.652 0.000 0.628 58 A CB -0.995 17.267 19.000 -1.229 0.000 0.814 58 A HN 0.500 nan 8.150 nan 0.000 0.444 59 A N -0.183 122.509 122.820 -0.212 0.000 1.902 59 A HA -0.030 4.291 4.320 0.002 0.000 0.217 59 A C 2.154 179.663 177.584 -0.125 0.000 1.181 59 A CA 1.463 53.424 52.037 -0.128 0.000 0.623 59 A CB -0.580 18.373 19.000 -0.078 0.000 0.818 59 A HN 0.467 nan 8.150 nan 0.000 0.443 60 L N -1.622 119.535 121.223 -0.109 0.000 2.093 60 L HA -0.204 4.137 4.340 0.002 0.000 0.208 60 L C 2.619 179.444 176.870 -0.075 0.000 1.085 60 L CA 1.719 56.492 54.840 -0.111 0.000 0.755 60 L CB -0.714 41.279 42.059 -0.110 0.000 0.904 60 L HN 0.662 nan 8.230 nan 0.000 0.435 61 H N 0.291 119.268 119.070 -0.155 0.000 2.321 61 H HA -0.169 4.388 4.556 0.002 0.000 0.300 61 H C 2.394 177.631 175.328 -0.150 0.000 1.087 61 H CA 1.406 57.393 56.048 -0.103 0.000 1.319 61 H CB 0.214 29.976 29.762 -0.000 0.000 1.379 61 H HN 0.229 nan 8.280 nan 0.000 0.501 62 L N 0.247 121.367 121.223 -0.173 0.000 2.056 62 L HA -0.143 4.198 4.340 0.002 0.000 0.207 62 L C 3.069 179.795 176.870 -0.241 0.000 1.078 62 L CA 0.802 55.515 54.840 -0.212 0.000 0.749 62 L CB -0.530 41.479 42.059 -0.083 0.000 0.901 62 L HN 0.382 nan 8.230 nan 0.000 0.433 63 A N 0.375 122.992 122.820 -0.338 0.000 1.883 63 A HA -0.194 4.127 4.320 0.002 0.000 0.217 63 A C 2.249 179.496 177.584 -0.562 0.000 1.186 63 A CA 1.547 53.150 52.037 -0.723 0.000 0.624 63 A CB -0.756 17.864 19.000 -0.634 0.000 0.822 63 A HN 0.354 nan 8.150 nan 0.000 0.444 64 L N -1.313 119.744 121.223 -0.277 0.000 2.046 64 L HA -0.182 4.159 4.340 0.002 0.000 0.208 64 L C 2.834 179.643 176.870 -0.103 0.000 1.077 64 L CA 1.817 56.566 54.840 -0.153 0.000 0.747 64 L CB -0.455 41.563 42.059 -0.069 0.000 0.896 64 L HN 0.470 nan 8.230 nan 0.000 0.432 65 R N 0.336 120.778 120.500 -0.098 0.000 2.066 65 R HA -0.133 4.208 4.340 0.002 0.000 0.232 65 R C 2.241 178.529 176.300 -0.021 0.000 1.131 65 R CA 1.762 57.818 56.100 -0.073 0.000 0.955 65 R CB -0.150 30.041 30.300 -0.182 0.000 0.851 65 R HN 0.365 nan 8.270 nan 0.000 0.432 66 V N -1.826 118.074 119.914 -0.023 0.000 2.970 66 V HA 0.085 4.206 4.120 0.002 0.000 0.260 66 V C 2.003 178.148 176.094 0.085 0.000 1.100 66 V CA 1.487 63.842 62.300 0.093 0.000 1.122 66 V CB -0.526 31.372 31.823 0.125 0.000 0.721 66 V HN 0.327 nan 8.190 nan 0.000 0.483 67 A N 0.377 123.192 122.820 -0.009 0.000 2.167 67 A HA 0.433 4.754 4.320 0.002 0.000 0.214 67 A C 2.101 179.726 177.584 0.068 0.000 1.151 67 A CA 1.128 53.216 52.037 0.086 0.000 0.735 67 A CB -0.721 18.302 19.000 0.037 0.000 0.802 67 A HN 1.728 nan 8.150 nan 0.000 0.467 68 G N -1.742 107.085 108.800 0.045 0.000 2.144 68 G HA2 -0.162 3.799 3.960 0.002 0.000 0.218 68 G HA3 -0.162 3.799 3.960 0.002 0.000 0.218 68 G C 0.096 175.013 174.900 0.029 0.000 0.988 68 G CA -0.029 45.098 45.100 0.045 0.000 0.659 68 G HN 0.718 nan 8.290 nan 0.000 0.522 69 V N 1.945 121.867 119.914 0.014 0.000 2.572 69 V HA 0.455 4.576 4.120 0.002 0.000 0.291 69 V C 0.495 176.603 176.094 0.024 0.000 1.039 69 V CA 0.139 62.444 62.300 0.008 0.000 1.055 69 V CB 1.260 33.077 31.823 -0.010 0.000 0.969 69 V HN 0.316 nan 8.190 nan 0.000 0.482 70 K N 3.149 123.563 120.400 0.024 0.000 2.346 70 K HA 0.422 4.743 4.320 0.002 0.000 0.238 70 K C -0.377 176.242 176.600 0.032 0.000 1.039 70 K CA -1.081 55.228 56.287 0.036 0.000 0.861 70 K CB 1.159 33.681 32.500 0.036 0.000 1.278 70 K HN 0.680 nan 8.250 nan 0.000 0.460 71 Q N 1.085 120.909 119.800 0.041 0.000 2.315 71 Q HA -0.095 4.246 4.340 0.002 0.000 0.289 71 Q C -0.724 175.289 176.000 0.022 0.000 1.044 71 Q CA 1.060 56.884 55.803 0.035 0.000 0.920 71 Q CB 0.132 28.894 28.738 0.040 0.000 1.214 71 Q HN 0.524 nan 8.270 nan 0.000 0.392 72 D N 1.400 121.810 120.400 0.015 0.000 2.911 72 D HA -0.165 4.476 4.640 0.002 0.000 0.199 72 D C -0.957 175.342 176.300 -0.001 0.000 1.041 72 D CA 1.237 55.241 54.000 0.008 0.000 1.013 72 D CB -0.683 40.124 40.800 0.011 0.000 1.093 72 D HN 0.627 nan 8.370 nan 0.000 0.431 73 D N -0.036 120.361 120.400 -0.004 0.000 2.344 73 D HA 0.230 4.872 4.640 0.002 0.000 0.244 73 D C 0.978 177.260 176.300 -0.032 0.000 1.134 73 D CA -0.100 53.893 54.000 -0.013 0.000 0.930 73 D CB 0.671 41.465 40.800 -0.010 0.000 1.175 73 D HN 0.028 nan 8.370 nan 0.000 0.437 74 I N 1.450 121.997 120.570 -0.040 0.000 2.353 74 I HA 0.223 4.394 4.170 0.002 0.000 0.293 74 I C -0.056 176.009 176.117 -0.086 0.000 0.992 74 I CA -0.601 60.661 61.300 -0.063 0.000 1.268 74 I CB 1.073 39.042 38.000 -0.053 0.000 1.387 74 I HN -0.039 nan 8.210 nan 0.000 0.478 75 V N 7.150 126.985 119.914 -0.131 0.000 2.483 75 V HA 0.398 4.519 4.120 0.002 0.000 0.297 75 V C 0.182 176.140 176.094 -0.226 0.000 1.027 75 V CA -0.691 61.515 62.300 -0.156 0.000 0.855 75 V CB 2.063 33.790 31.823 -0.161 0.000 0.995 75 V HN 0.463 nan 8.190 nan 0.000 0.424 76 L N 4.145 125.255 121.223 -0.188 0.000 2.417 76 L HA 0.795 5.136 4.340 0.002 0.000 0.268 76 L C 0.476 177.204 176.870 -0.238 0.000 1.158 76 L CA 0.231 54.945 54.840 -0.210 0.000 0.819 76 L CB 1.132 43.105 42.059 -0.143 0.000 1.112 76 L HN 0.820 nan 8.230 nan 0.000 0.458 77 A N 1.514 124.170 122.820 -0.275 0.000 2.606 77 A HA 0.643 4.964 4.320 0.002 0.000 0.293 77 A C -0.792 176.759 177.584 -0.054 0.000 1.082 77 A CA -0.573 51.337 52.037 -0.211 0.000 0.685 77 A CB 1.416 20.220 19.000 -0.327 0.000 1.284 77 A HN 0.536 nan 8.150 nan 0.000 0.408 78 S N 0.366 116.068 115.700 0.003 0.000 2.564 78 S HA 0.303 4.774 4.470 0.002 0.000 0.278 78 S C 1.302 176.031 174.600 0.215 0.000 1.333 78 S CA 0.296 58.550 58.200 0.090 0.000 1.048 78 S CB 1.513 64.734 63.200 0.036 0.000 0.900 78 S HN 0.942 nan 8.310 nan 0.000 0.505 79 S N 1.578 117.438 115.700 0.266 0.000 2.421 79 S HA 0.097 4.568 4.470 0.002 0.000 0.224 79 S C 0.364 175.086 174.600 0.204 0.000 1.035 79 S CA 0.126 58.469 58.200 0.239 0.000 0.953 79 S CB -0.142 63.258 63.200 0.334 0.000 0.810 79 S HN 0.599 nan 8.310 nan 0.000 0.497 80 F N 2.728 122.733 119.950 0.092 0.000 2.462 80 F HA 0.543 5.071 4.527 0.002 0.000 0.354 80 F C 0.234 176.027 175.800 -0.012 0.000 1.192 80 F CA 0.203 58.264 58.000 0.103 0.000 1.173 80 F CB 0.197 39.318 39.000 0.201 0.000 1.402 80 F HN 0.072 nan 8.300 nan 0.000 0.595 81 T N 4.539 118.920 114.554 -0.289 0.000 2.658 81 T HA 0.287 4.638 4.350 0.002 0.000 0.305 81 T C -1.798 172.424 174.700 -0.797 0.000 1.551 81 T CA -0.595 61.139 62.100 -0.610 0.000 0.985 81 T CB 0.215 68.886 68.868 -0.328 0.000 1.731 81 T HN 0.107 nan 8.240 nan 0.000 0.486 82 F N 2.266 121.482 119.950 -1.223 0.000 2.394 82 F HA 0.548 5.076 4.527 0.002 0.000 0.340 82 F C 1.318 176.849 175.800 -0.448 0.000 1.105 82 F CA -1.374 55.958 58.000 -1.113 0.000 1.124 82 F CB 0.547 38.734 39.000 -1.355 0.000 1.145 82 F HN 0.629 nan 8.300 nan 0.000 0.505 83 I N 4.857 124.970 120.570 -0.761 0.000 2.530 83 I HA -0.234 3.937 4.170 0.002 0.000 0.257 83 I C 1.926 177.696 176.117 -0.578 0.000 1.179 83 I CA 1.636 62.631 61.300 -0.508 0.000 1.440 83 I CB -0.060 37.728 38.000 -0.355 0.000 1.087 83 I HN 0.810 nan 8.210 nan 0.000 0.440 84 A N -0.404 121.803 122.820 -1.020 0.000 2.070 84 A HA -0.178 4.143 4.320 0.002 0.000 0.220 84 A C 2.320 179.764 177.584 -0.233 0.000 1.159 84 A CA 1.975 53.726 52.037 -0.477 0.000 0.656 84 A CB -0.584 18.324 19.000 -0.154 0.000 0.800 84 A HN 0.518 nan 8.150 nan 0.000 0.453 85 S N -0.888 114.675 115.700 -0.228 0.000 2.461 85 S HA -0.020 4.451 4.470 0.002 0.000 0.228 85 S C 1.602 176.096 174.600 -0.177 0.000 1.005 85 S CA 1.288 59.387 58.200 -0.168 0.000 0.942 85 S CB -0.023 63.077 63.200 -0.167 0.000 0.776 85 S HN 0.892 nan 8.310 nan 0.000 0.514 86 V N -1.807 118.004 119.914 -0.170 0.000 3.645 86 V HA 0.531 4.652 4.120 0.002 0.000 0.275 86 V C 1.952 177.944 176.094 -0.170 0.000 1.356 86 V CA 0.403 62.619 62.300 -0.140 0.000 1.051 86 V CB -0.596 31.202 31.823 -0.043 0.000 0.828 86 V HN 0.275 nan 8.190 nan 0.000 0.441 87 A N 1.501 124.174 122.820 -0.245 0.000 1.948 87 A HA -0.040 4.281 4.320 0.002 0.000 0.220 87 A C 0.533 177.510 177.584 -1.011 0.000 1.177 87 A CA 2.360 54.133 52.037 -0.440 0.000 0.636 87 A CB -1.826 16.947 19.000 -0.379 0.000 0.815 87 A HN 0.596 nan 8.150 nan 0.000 0.449 88 P HA -0.139 nan 4.420 nan 0.000 0.219 88 P C 1.282 178.272 177.300 -0.516 0.000 1.146 88 P CA 0.871 63.403 63.100 -0.946 0.000 0.808 88 P CB -0.120 31.342 31.700 -0.397 0.000 0.779 89 I N -1.240 119.124 120.570 -0.342 0.000 2.226 89 I HA -0.292 3.879 4.170 0.002 0.000 0.245 89 I C 2.087 178.126 176.117 -0.130 0.000 1.100 89 I CA 1.426 62.613 61.300 -0.187 0.000 1.374 89 I CB -0.826 37.071 38.000 -0.171 0.000 1.057 89 I HN 0.061 nan 8.210 nan 0.000 0.413 90 C N -0.064 119.146 119.300 -0.149 0.000 2.425 90 C HA -0.175 4.286 4.460 0.002 0.000 0.277 90 C C 2.685 177.707 174.990 0.053 0.000 1.280 90 C CA 0.424 59.425 59.018 -0.027 0.000 1.744 90 C CB -1.301 26.439 27.740 0.001 0.000 1.989 90 C HN 0.469 nan 8.230 nan 0.000 0.491 91 Y N 0.762 121.003 120.300 -0.098 0.000 2.207 91 Y HA -0.137 4.414 4.550 0.002 0.000 0.287 91 Y C 2.245 178.125 175.900 -0.033 0.000 1.156 91 Y CA 0.529 58.551 58.100 -0.131 0.000 1.182 91 Y CB -0.343 37.872 38.460 -0.407 0.000 0.979 91 Y HN 0.282 nan 8.280 nan 0.000 0.521 92 L N -0.042 121.256 121.223 0.126 0.000 2.591 92 L HA 0.019 4.360 4.340 0.002 0.000 0.228 92 L C 0.504 177.420 176.870 0.077 0.000 1.133 92 L CA 0.384 55.298 54.840 0.124 0.000 0.880 92 L CB -0.224 41.896 42.059 0.101 0.000 1.033 92 L HN 0.149 nan 8.230 nan 0.000 0.450 93 K N -0.191 120.246 120.400 0.062 0.000 3.117 93 K HA -0.186 4.135 4.320 0.002 0.000 0.269 93 K C 0.283 176.899 176.600 0.027 0.000 1.098 93 K CA 0.349 56.663 56.287 0.046 0.000 0.785 93 K CB -1.423 31.107 32.500 0.050 0.000 1.242 93 K HN 0.414 nan 8.250 nan 0.000 0.491 94 A N 0.823 123.648 122.820 0.008 0.000 2.242 94 A HA 0.595 4.916 4.320 0.002 0.000 0.304 94 A C -0.077 177.493 177.584 -0.023 0.000 1.100 94 A CA -0.369 51.660 52.037 -0.013 0.000 0.860 94 A CB 0.591 19.570 19.000 -0.035 0.000 1.168 94 A HN 0.080 nan 8.150 nan 0.000 0.503 95 K N 1.497 121.870 120.400 -0.044 0.000 2.307 95 K HA 0.454 4.775 4.320 0.002 0.000 0.263 95 K C -2.900 173.616 176.600 -0.140 0.000 0.973 95 K CA -2.198 54.057 56.287 -0.054 0.000 0.846 95 K CB 1.609 34.090 32.500 -0.031 0.000 1.100 95 K HN 0.479 nan 8.250 nan 0.000 0.438 96 P HA 0.264 nan 4.420 nan 0.000 0.284 96 P C -0.597 176.369 177.300 -0.558 0.000 1.253 96 P CA -0.587 62.198 63.100 -0.525 0.000 0.800 96 P CB 1.239 32.454 31.700 -0.807 0.000 0.961 97 V N 4.292 123.842 119.914 -0.606 0.000 2.409 97 V HA 0.315 4.436 4.120 0.002 0.000 0.290 97 V C -0.184 175.651 176.094 -0.432 0.000 1.017 97 V CA -0.398 61.701 62.300 -0.336 0.000 0.841 97 V CB 0.596 32.349 31.823 -0.115 0.000 1.003 97 V HN 0.365 nan 8.190 nan 0.000 0.426 98 F N 5.006 124.933 119.950 -0.038 0.000 2.385 98 F HA 0.639 5.167 4.527 0.001 0.000 0.336 98 F C 0.335 176.168 175.800 0.055 0.000 1.100 98 F CA -0.544 57.436 58.000 -0.033 0.000 1.116 98 F CB 1.189 40.151 39.000 -0.063 0.000 1.166 98 F HN 0.238 nan 8.300 nan 0.000 0.511 99 I N 2.106 122.805 120.570 0.215 0.000 2.436 99 I HA 0.208 4.379 4.170 0.002 0.000 0.289 99 I C -0.185 176.023 176.117 0.152 0.000 1.010 99 I CA -0.922 60.470 61.300 0.154 0.000 1.098 99 I CB 1.442 39.475 38.000 0.056 0.000 1.266 99 I HN 0.502 nan 8.210 nan 0.000 0.434 100 D N 4.008 124.476 120.400 0.115 0.000 2.352 100 D HA 0.121 4.762 4.640 0.002 0.000 0.238 100 D C -0.279 176.085 176.300 0.107 0.000 1.286 100 D CA -0.033 54.026 54.000 0.098 0.000 0.923 100 D CB 1.234 42.041 40.800 0.012 0.000 1.146 100 D HN 0.675 nan 8.370 nan 0.000 0.471 101 C N 0.063 119.424 119.300 0.102 0.000 2.423 101 C HA 0.807 5.268 4.460 0.002 0.000 0.378 101 C C -0.011 175.059 174.990 0.134 0.000 1.244 101 C CA -0.656 58.453 59.018 0.152 0.000 1.978 101 C CB 1.050 28.942 27.740 0.252 0.000 2.252 101 C HN 0.690 nan 8.230 nan 0.000 0.526 102 D N -0.632 119.889 120.400 0.200 0.000 2.624 102 D HA 0.239 4.880 4.640 0.002 0.000 0.257 102 D C 1.010 177.499 176.300 0.315 0.000 1.167 102 D CA -0.288 53.828 54.000 0.194 0.000 1.086 102 D CB -0.052 40.830 40.800 0.137 0.000 1.210 102 D HN 0.732 nan 8.370 nan 0.000 0.631 103 E N -0.534 119.816 120.200 0.251 0.000 2.463 103 E HA -0.155 4.196 4.350 0.002 0.000 0.201 103 E C 1.096 177.725 176.600 0.048 0.000 1.045 103 E CA 1.431 57.972 56.400 0.236 0.000 0.872 103 E CB -0.859 28.950 29.700 0.182 0.000 0.797 103 E HN 0.572 nan 8.360 nan 0.000 0.538 104 T N -4.055 110.549 114.554 0.084 0.000 3.086 104 T HA 0.076 4.427 4.350 0.002 0.000 0.250 104 T C 0.735 175.495 174.700 0.100 0.000 1.074 104 T CA 0.127 62.225 62.100 -0.002 0.000 0.988 104 T CB -0.724 68.196 68.868 0.086 0.000 0.988 104 T HN 0.397 nan 8.240 nan 0.000 0.530 105 Y N -0.298 120.144 120.300 0.236 0.000 4.928 105 Y HA -0.243 4.309 4.550 0.002 0.000 0.272 105 Y C 0.340 176.481 175.900 0.401 0.000 0.889 105 Y CA 0.038 58.363 58.100 0.375 0.000 1.783 105 Y CB -1.758 36.972 38.460 0.450 0.000 1.218 105 Y HN 0.359 nan 8.280 nan 0.000 0.500 106 N N 1.098 120.036 118.700 0.397 0.000 2.518 106 N HA 0.448 5.189 4.740 0.002 0.000 0.284 106 N C -0.007 175.613 175.510 0.185 0.000 1.230 106 N CA -0.695 52.511 53.050 0.260 0.000 0.941 106 N CB 0.862 39.450 38.487 0.169 0.000 1.219 106 N HN 0.055 nan 8.380 nan 0.000 0.560 107 I N 0.811 121.445 120.570 0.107 0.000 2.906 107 I HA -0.203 3.968 4.170 0.002 0.000 0.301 107 I C 0.700 176.850 176.117 0.056 0.000 1.221 107 I CA 0.586 61.928 61.300 0.069 0.000 1.435 107 I CB -0.183 37.822 38.000 0.008 0.000 1.345 107 I HN 0.457 nan 8.210 nan 0.000 0.558 108 D N 5.393 125.828 120.400 0.057 0.000 2.351 108 D HA 0.133 4.774 4.640 0.002 0.000 0.251 108 D C 0.969 177.275 176.300 0.010 0.000 1.137 108 D CA -0.444 53.582 54.000 0.044 0.000 0.879 108 D CB 1.361 42.189 40.800 0.046 0.000 1.181 108 D HN 0.278 nan 8.370 nan 0.000 0.448 109 V N 3.631 123.550 119.914 0.008 0.000 2.287 109 V HA -0.234 3.887 4.120 0.002 0.000 0.248 109 V C 1.627 177.707 176.094 -0.023 0.000 1.053 109 V CA 1.757 64.050 62.300 -0.011 0.000 1.027 109 V CB -0.518 31.304 31.823 -0.002 0.000 0.646 109 V HN 0.691 nan 8.190 nan 0.000 0.447 110 D N 0.160 120.553 120.400 -0.011 0.000 2.104 110 D HA -0.149 4.492 4.640 0.002 0.000 0.194 110 D C 2.138 178.412 176.300 -0.045 0.000 0.994 110 D CA 1.345 55.334 54.000 -0.019 0.000 0.830 110 D CB -0.309 40.490 40.800 -0.001 0.000 0.959 110 D HN 0.338 nan 8.370 nan 0.000 0.452 111 L N 0.102 121.302 121.223 -0.038 0.000 2.141 111 L HA -0.131 4.210 4.340 0.002 0.000 0.209 111 L C 2.398 179.162 176.870 -0.178 0.000 1.094 111 L CA 0.305 55.102 54.840 -0.073 0.000 0.763 111 L CB -0.303 41.757 42.059 0.000 0.000 0.908 111 L HN 0.089 nan 8.230 nan 0.000 0.437 112 L N 0.222 121.371 121.223 -0.123 0.000 2.017 112 L HA -0.199 4.142 4.340 0.002 0.000 0.208 112 L C 2.490 179.258 176.870 -0.170 0.000 1.073 112 L CA 1.830 56.583 54.840 -0.145 0.000 0.745 112 L CB -0.470 41.535 42.059 -0.090 0.000 0.894 112 L HN 0.085 nan 8.230 nan 0.000 0.432 113 K N -0.825 119.499 120.400 -0.127 0.000 2.057 113 K HA -0.183 4.138 4.320 0.002 0.000 0.207 113 K C 2.038 178.547 176.600 -0.152 0.000 1.049 113 K CA 1.544 57.764 56.287 -0.111 0.000 0.931 113 K CB -0.552 31.907 32.500 -0.069 0.000 0.714 113 K HN 0.241 nan 8.250 nan 0.000 0.440 114 L N 1.396 122.506 121.223 -0.187 0.000 2.012 114 L HA -0.158 4.183 4.340 0.002 0.000 0.210 114 L C 2.267 178.890 176.870 -0.411 0.000 1.073 114 L CA 1.906 56.613 54.840 -0.222 0.000 0.748 114 L CB -0.779 41.175 42.059 -0.174 0.000 0.891 114 L HN 0.157 nan 8.230 nan 0.000 0.431 115 A N -0.327 122.052 122.820 -0.735 0.000 1.902 115 A HA -0.199 4.122 4.320 0.002 0.000 0.217 115 A C 2.286 179.668 177.584 -0.336 0.000 1.181 115 A CA 2.177 53.670 52.037 -0.907 0.000 0.623 115 A CB -0.907 17.583 19.000 -0.850 0.000 0.818 115 A HN 0.527 nan 8.150 nan 0.000 0.443 116 I N -0.624 119.805 120.570 -0.235 0.000 2.226 116 I HA -0.250 3.921 4.170 0.002 0.000 0.245 116 I C 2.545 178.607 176.117 -0.091 0.000 1.100 116 I CA 1.824 63.046 61.300 -0.130 0.000 1.374 116 I CB -0.249 37.688 38.000 -0.105 0.000 1.057 116 I HN 0.399 nan 8.210 nan 0.000 0.413 117 K N 1.318 121.659 120.400 -0.098 0.000 2.097 117 K HA -0.169 4.152 4.320 0.002 0.000 0.205 117 K C 1.621 178.203 176.600 -0.030 0.000 1.050 117 K CA 1.450 57.703 56.287 -0.056 0.000 0.938 117 K CB 0.078 32.547 32.500 -0.053 0.000 0.718 117 K HN 0.377 nan 8.250 nan 0.000 0.442 118 E N -0.178 120.007 120.200 -0.026 0.000 2.474 118 E HA 0.017 4.368 4.350 0.002 0.000 0.194 118 E C -0.123 176.505 176.600 0.046 0.000 1.041 118 E CA -0.332 56.089 56.400 0.036 0.000 0.874 118 E CB 0.287 30.057 29.700 0.118 0.000 0.914 118 E HN 0.194 nan 8.360 nan 0.000 0.498 119 C N 2.531 121.840 119.300 0.015 0.000 2.657 119 C HA 0.107 4.568 4.460 0.002 0.000 0.404 119 C C 1.920 176.916 174.990 0.011 0.000 1.369 119 C CA 0.491 59.520 59.018 0.018 0.000 1.665 119 C CB -0.154 27.581 27.740 -0.010 0.000 2.453 119 C HN 0.586 nan 8.230 nan 0.000 0.599 120 E N 3.248 123.458 120.200 0.017 0.000 2.110 120 E HA -0.153 4.199 4.350 0.002 0.000 0.193 120 E C 0.963 177.565 176.600 0.004 0.000 0.988 120 E CA 1.327 57.733 56.400 0.010 0.000 0.804 120 E CB 0.151 29.858 29.700 0.012 0.000 0.745 120 E HN 0.803 nan 8.360 nan 0.000 0.458 121 K N -0.265 120.136 120.400 0.001 0.000 2.244 121 K HA 0.518 4.839 4.320 0.002 0.000 0.260 121 K C -0.413 176.181 176.600 -0.011 0.000 0.951 121 K CA -0.059 56.225 56.287 -0.004 0.000 0.826 121 K CB 1.598 34.095 32.500 -0.004 0.000 1.108 121 K HN 0.198 nan 8.250 nan 0.000 0.433 122 K N 4.536 124.928 120.400 -0.013 0.000 2.416 122 K HA 0.178 4.499 4.320 0.002 0.000 0.283 122 K C -2.360 174.225 176.600 -0.025 0.000 1.037 122 K CA -1.210 55.065 56.287 -0.019 0.000 0.995 122 K CB -0.529 31.961 32.500 -0.015 0.000 0.938 122 K HN 0.539 nan 8.250 nan 0.000 0.475 123 P HA 0.111 nan 4.420 nan 0.000 0.268 123 P C -0.224 177.055 177.300 -0.036 0.000 1.204 123 P CA -0.163 62.910 63.100 -0.045 0.000 0.768 123 P CB 1.153 32.815 31.700 -0.063 0.000 0.842 124 K N 1.307 121.686 120.400 -0.034 0.000 2.167 124 K HA 0.160 4.481 4.320 0.002 0.000 0.203 124 K C 0.932 177.521 176.600 -0.018 0.000 1.052 124 K CA 0.910 57.185 56.287 -0.020 0.000 0.956 124 K CB 0.237 32.728 32.500 -0.015 0.000 0.735 124 K HN 0.644 nan 8.250 nan 0.000 0.451 125 A N 0.602 123.400 122.820 -0.038 0.000 2.599 125 A HA 0.584 4.905 4.320 0.002 0.000 0.290 125 A C -2.073 175.471 177.584 -0.065 0.000 1.101 125 A CA -0.767 51.249 52.037 -0.035 0.000 0.674 125 A CB 1.317 20.302 19.000 -0.026 0.000 1.277 125 A HN 0.064 nan 8.150 nan 0.000 0.419 126 L N 0.487 121.673 121.223 -0.061 0.000 2.409 126 L HA 0.742 5.083 4.340 0.002 0.000 0.272 126 L C -1.542 175.274 176.870 -0.090 0.000 0.980 126 L CA -0.211 54.576 54.840 -0.088 0.000 0.826 126 L CB 1.346 43.358 42.059 -0.079 0.000 1.268 126 L HN 0.563 nan 8.230 nan 0.000 0.407 127 I N 6.076 126.574 120.570 -0.120 0.000 2.306 127 I HA 0.275 4.446 4.170 0.002 0.000 0.288 127 I C -0.812 175.221 176.117 -0.139 0.000 1.036 127 I CA -0.608 60.618 61.300 -0.124 0.000 1.221 127 I CB 1.425 39.340 38.000 -0.142 0.000 1.385 127 I HN 0.485 nan 8.210 nan 0.000 0.472 128 L N 7.298 128.426 121.223 -0.159 0.000 2.257 128 L HA 0.435 4.776 4.340 0.002 0.000 0.290 128 L C 0.026 176.708 176.870 -0.313 0.000 1.044 128 L CA 0.455 55.161 54.840 -0.224 0.000 0.810 128 L CB 1.251 43.153 42.059 -0.261 0.000 1.193 128 L HN 0.415 nan 8.230 nan 0.000 0.425 129 T N 4.437 118.839 114.554 -0.253 0.000 2.845 129 T HA 0.346 4.697 4.350 0.002 0.000 0.288 129 T C -0.342 174.207 174.700 -0.253 0.000 0.980 129 T CA -0.163 61.798 62.100 -0.231 0.000 1.071 129 T CB 0.215 68.986 68.868 -0.162 0.000 0.941 129 T HN 0.389 nan 8.240 nan 0.000 0.487 130 H N 3.357 122.415 119.070 -0.020 0.000 2.741 130 H HA 0.256 4.813 4.556 0.002 0.000 0.261 130 H C -0.152 175.204 175.328 0.047 0.000 1.365 130 H CA -0.718 55.344 56.048 0.024 0.000 1.266 130 H CB 0.242 30.012 29.762 0.014 0.000 1.485 130 H HN 0.281 nan 8.280 nan 0.000 0.529 131 L N 3.059 124.382 121.223 0.167 0.000 2.499 131 L HA -0.076 4.265 4.340 0.002 0.000 0.273 131 L C 0.213 177.252 176.870 0.281 0.000 1.195 131 L CA 0.555 55.454 54.840 0.098 0.000 0.882 131 L CB -0.356 41.792 42.059 0.149 0.000 1.133 131 L HN 0.603 nan 8.230 nan 0.000 0.483 132 Y N 3.288 123.753 120.300 0.274 0.000 3.978 132 Y HA -0.275 4.276 4.550 0.002 0.000 0.219 132 Y C 1.621 177.663 175.900 0.236 0.000 1.153 132 Y CA 0.892 59.153 58.100 0.268 0.000 1.718 132 Y CB -1.782 36.846 38.460 0.279 0.000 1.541 132 Y HN 0.948 nan 8.280 nan 0.000 0.640 133 G N -1.377 107.597 108.800 0.289 0.000 2.225 133 G HA2 -0.337 3.624 3.960 0.002 0.000 0.254 133 G HA3 -0.337 3.624 3.960 0.002 0.000 0.254 133 G C 0.075 175.081 174.900 0.177 0.000 0.988 133 G CA 0.034 45.262 45.100 0.213 0.000 0.625 133 G HN 0.401 nan 8.290 nan 0.000 0.527 134 N N 1.461 120.298 118.700 0.228 0.000 2.492 134 N HA 0.543 5.284 4.740 0.002 0.000 0.262 134 N C 0.555 176.167 175.510 0.170 0.000 1.202 134 N CA 0.769 53.922 53.050 0.170 0.000 0.926 134 N CB 1.165 39.758 38.487 0.177 0.000 1.078 134 N HN 0.807 nan 8.380 nan 0.000 0.454 135 A N 1.034 123.921 122.820 0.111 0.000 2.388 135 A HA 0.616 4.937 4.320 0.002 0.000 0.257 135 A C 0.469 178.137 177.584 0.140 0.000 1.095 135 A CA -0.480 51.604 52.037 0.078 0.000 0.791 135 A CB 0.150 19.212 19.000 0.102 0.000 1.029 135 A HN 0.728 nan 8.150 nan 0.000 0.489 136 A N 1.803 124.713 122.820 0.149 0.000 2.240 136 A HA 0.536 4.857 4.320 0.002 0.000 0.292 136 A C 0.298 177.821 177.584 -0.102 0.000 1.121 136 A CA -0.569 51.496 52.037 0.047 0.000 0.851 136 A CB 0.223 19.221 19.000 -0.003 0.000 1.167 136 A HN 0.738 nan 8.150 nan 0.000 0.503 137 K N 1.324 121.680 120.400 -0.074 0.000 2.155 137 K HA 0.092 4.413 4.320 0.002 0.000 0.240 137 K C 0.599 177.043 176.600 -0.259 0.000 1.193 137 K CA -0.345 55.896 56.287 -0.077 0.000 1.104 137 K CB 0.055 32.565 32.500 0.016 0.000 1.558 137 K HN 0.539 nan 8.250 nan 0.000 0.313 138 M N 0.807 119.976 119.600 -0.719 0.000 2.108 138 M HA -0.178 4.303 4.480 0.002 0.000 0.261 138 M C 1.015 177.112 176.300 -0.338 0.000 1.066 138 M CA 1.710 56.532 55.300 -0.796 0.000 1.107 138 M CB -0.625 30.943 32.600 -1.720 0.000 1.356 138 M HN 0.405 nan 8.290 nan 0.000 0.406 139 D N 0.482 120.816 120.400 -0.111 0.000 2.104 139 D HA -0.164 4.477 4.640 0.002 0.000 0.194 139 D C 2.021 178.339 176.300 0.029 0.000 0.994 139 D CA 1.395 55.446 54.000 0.084 0.000 0.830 139 D CB -0.139 40.779 40.800 0.196 0.000 0.959 139 D HN 0.415 nan 8.370 nan 0.000 0.452 140 E N 0.247 120.451 120.200 0.007 0.000 2.047 140 E HA -0.035 4.316 4.350 0.002 0.000 0.191 140 E C 2.358 178.943 176.600 -0.026 0.000 0.987 140 E CA 0.404 56.804 56.400 -0.001 0.000 0.799 140 E CB -0.159 29.543 29.700 0.003 0.000 0.752 140 E HN 0.303 nan 8.360 nan 0.000 0.449 141 I N 0.337 120.870 120.570 -0.061 0.000 2.226 141 I HA -0.248 3.923 4.170 0.002 0.000 0.245 141 I C 2.089 178.177 176.117 -0.049 0.000 1.100 141 I CA 0.717 61.976 61.300 -0.069 0.000 1.374 141 I CB -0.232 37.705 38.000 -0.106 0.000 1.057 141 I HN 0.009 nan 8.210 nan 0.000 0.413 142 V N 0.723 120.614 119.914 -0.040 0.000 2.343 142 V HA -0.278 3.843 4.120 0.002 0.000 0.247 142 V C 2.544 178.645 176.094 0.011 0.000 1.051 142 V CA 2.129 64.434 62.300 0.008 0.000 1.036 142 V CB -0.579 31.285 31.823 0.069 0.000 0.654 142 V HN 0.411 nan 8.190 nan 0.000 0.451 143 E N 0.477 120.684 120.200 0.012 0.000 2.072 143 E HA -0.168 4.183 4.350 0.002 0.000 0.191 143 E C 1.958 178.556 176.600 -0.003 0.000 0.985 143 E CA 1.470 57.877 56.400 0.011 0.000 0.801 143 E CB -0.383 29.327 29.700 0.017 0.000 0.750 143 E HN 0.593 nan 8.360 nan 0.000 0.452 144 I N -0.229 120.333 120.570 -0.013 0.000 2.226 144 I HA -0.353 3.818 4.170 0.002 0.000 0.245 144 I C 2.261 178.363 176.117 -0.024 0.000 1.100 144 I CA 0.939 62.225 61.300 -0.023 0.000 1.374 144 I CB -0.262 37.717 38.000 -0.035 0.000 1.057 144 I HN 0.258 nan 8.210 nan 0.000 0.413 145 C N 0.419 119.705 119.300 -0.023 0.000 2.446 145 C HA -0.145 4.316 4.460 0.002 0.000 0.277 145 C C 2.844 177.827 174.990 -0.012 0.000 1.275 145 C CA 0.763 59.769 59.018 -0.020 0.000 1.727 145 C CB -0.844 26.886 27.740 -0.018 0.000 2.010 145 C HN 0.452 nan 8.230 nan 0.000 0.486 146 K N 1.356 121.752 120.400 -0.005 0.000 2.026 146 K HA -0.147 4.174 4.320 0.002 0.000 0.208 146 K C 2.217 178.814 176.600 -0.005 0.000 1.048 146 K CA 2.084 58.370 56.287 -0.002 0.000 0.929 146 K CB -0.230 32.272 32.500 0.004 0.000 0.713 146 K HN 0.494 nan 8.250 nan 0.000 0.439 147 E N 1.078 121.274 120.200 -0.006 0.000 2.265 147 E HA -0.137 4.214 4.350 0.002 0.000 0.196 147 E C 1.224 177.817 176.600 -0.012 0.000 0.996 147 E CA 1.447 57.843 56.400 -0.008 0.000 0.832 147 E CB -0.493 29.202 29.700 -0.008 0.000 0.756 147 E HN 0.449 nan 8.360 nan 0.000 0.491 148 N N -0.051 118.640 118.700 -0.015 0.000 2.214 148 N HA 0.050 4.791 4.740 0.002 0.000 0.214 148 N C -0.380 175.121 175.510 -0.016 0.000 1.132 148 N CA 0.773 53.812 53.050 -0.019 0.000 0.856 148 N CB 0.686 39.156 38.487 -0.028 0.000 1.020 148 N HN 0.368 nan 8.380 nan 0.000 0.509 149 D N 0.768 121.161 120.400 -0.011 0.000 2.697 149 D HA -0.165 4.476 4.640 0.002 0.000 0.238 149 D C -0.277 176.019 176.300 -0.006 0.000 1.152 149 D CA 0.431 54.427 54.000 -0.006 0.000 0.666 149 D CB -1.847 38.951 40.800 -0.005 0.000 1.037 149 D HN 0.304 nan 8.370 nan 0.000 0.423 150 I N 0.348 120.913 120.570 -0.009 0.000 2.378 150 I HA 0.402 4.573 4.170 0.002 0.000 0.291 150 I C 0.849 176.967 176.117 0.002 0.000 0.992 150 I CA -1.120 60.174 61.300 -0.011 0.000 1.154 150 I CB 2.054 40.038 38.000 -0.027 0.000 1.315 150 I HN -0.019 nan 8.210 nan 0.000 0.448 151 V N 6.834 126.759 119.914 0.018 0.000 2.479 151 V HA 0.006 4.127 4.120 0.002 0.000 0.281 151 V C 0.084 176.204 176.094 0.044 0.000 1.031 151 V CA -0.189 62.141 62.300 0.050 0.000 1.038 151 V CB 0.970 32.854 31.823 0.101 0.000 0.981 151 V HN 0.370 nan 8.190 nan 0.000 0.478 152 L N 8.056 129.305 121.223 0.043 0.000 2.265 152 L HA 0.541 4.882 4.340 0.002 0.000 0.288 152 L C -0.324 176.590 176.870 0.074 0.000 1.058 152 L CA 0.437 55.295 54.840 0.030 0.000 0.809 152 L CB 0.592 42.661 42.059 0.018 0.000 1.179 152 L HN 0.516 nan 8.230 nan 0.000 0.429 153 I N 5.068 125.666 120.570 0.047 0.000 2.382 153 I HA 0.307 4.478 4.170 0.002 0.000 0.285 153 I C -0.271 175.839 176.117 -0.012 0.000 1.007 153 I CA -0.514 60.826 61.300 0.066 0.000 1.142 153 I CB 1.379 39.394 38.000 0.024 0.000 1.289 153 I HN 0.584 nan 8.210 nan 0.000 0.453 154 E N 4.516 124.718 120.200 0.003 0.000 2.194 154 E HA 0.096 4.448 4.350 0.002 0.000 0.284 154 E C -0.734 175.829 176.600 -0.062 0.000 1.035 154 E CA -0.455 55.923 56.400 -0.036 0.000 0.836 154 E CB 1.232 30.988 29.700 0.092 0.000 1.070 154 E HN 0.369 nan 8.360 nan 0.000 0.401 155 D N 2.926 123.260 120.400 -0.110 0.000 2.494 155 D HA 0.168 4.809 4.640 0.002 0.000 0.217 155 D C -0.363 175.926 176.300 -0.018 0.000 1.153 155 D CA -0.413 53.532 54.000 -0.091 0.000 0.954 155 D CB 0.453 41.180 40.800 -0.123 0.000 1.034 155 D HN 0.423 nan 8.370 nan 0.000 0.518 156 A N 3.196 126.035 122.820 0.031 0.000 2.684 156 A HA 0.529 4.850 4.320 0.002 0.000 0.288 156 A C 1.839 179.477 177.584 0.089 0.000 1.337 156 A CA 0.281 52.409 52.037 0.150 0.000 0.946 156 A CB -0.180 18.945 19.000 0.209 0.000 1.093 156 A HN 0.558 nan 8.150 nan 0.000 0.543 157 A N 0.019 122.839 122.820 0.001 0.000 1.927 157 A HA -0.012 4.309 4.320 0.002 0.000 0.220 157 A C 1.807 179.320 177.584 -0.119 0.000 1.185 157 A CA 2.281 54.289 52.037 -0.047 0.000 0.639 157 A CB -0.342 18.632 19.000 -0.043 0.000 0.820 157 A HN 0.949 nan 8.150 nan 0.000 0.451 158 E N -1.485 118.664 120.200 -0.085 0.000 2.499 158 E HA 0.618 4.969 4.350 0.002 0.000 0.199 158 E C 0.791 177.320 176.600 -0.118 0.000 1.016 158 E CA 0.608 56.926 56.400 -0.137 0.000 0.933 158 E CB -0.316 29.397 29.700 0.022 0.000 1.050 158 E HN 1.049 nan 8.360 nan 0.000 0.462 159 A N 0.111 122.885 122.820 -0.077 0.000 2.564 159 A HA 0.528 4.849 4.320 0.002 0.000 0.279 159 A C 0.645 178.152 177.584 -0.129 0.000 1.232 159 A CA -0.291 51.723 52.037 -0.038 0.000 0.950 159 A CB -0.251 18.774 19.000 0.041 0.000 1.138 159 A HN 0.460 nan 8.150 nan 0.000 0.526 160 L N 0.701 121.724 121.223 -0.333 0.000 2.477 160 L HA 0.517 4.858 4.340 0.002 0.000 0.272 160 L C 1.114 177.768 176.870 -0.359 0.000 1.157 160 L CA 1.823 56.327 54.840 -0.559 0.000 0.889 160 L CB 0.210 41.755 42.059 -0.856 0.000 1.158 160 L HN 0.743 nan 8.230 nan 0.000 0.473 161 G N 2.286 111.006 108.800 -0.133 0.000 2.201 161 G HA2 -0.217 3.744 3.960 0.002 0.000 0.212 161 G HA3 -0.217 3.744 3.960 0.002 0.000 0.212 161 G C 0.357 175.431 174.900 0.290 0.000 0.994 161 G CA 0.082 45.310 45.100 0.213 0.000 0.644 161 G HN 0.785 nan 8.290 nan 0.000 0.508 162 S N 0.160 115.889 115.700 0.049 0.000 2.554 162 S HA 0.838 5.309 4.470 0.002 0.000 0.278 162 S C -0.663 173.900 174.600 -0.061 0.000 1.242 162 S CA -0.129 58.130 58.200 0.099 0.000 1.051 162 S CB 1.031 64.240 63.200 0.015 0.000 0.986 162 S HN 0.316 nan 8.310 nan 0.000 0.502 163 F N 1.184 121.190 119.950 0.094 0.000 2.588 163 F HA 0.467 4.995 4.527 0.002 0.000 0.314 163 F C -0.726 175.184 175.800 0.184 0.000 1.069 163 F CA -0.946 57.136 58.000 0.138 0.000 0.931 163 F CB 1.423 40.475 39.000 0.086 0.000 1.260 163 F HN 0.543 nan 8.300 nan 0.000 0.465 164 Y N 2.407 122.890 120.300 0.304 0.000 2.332 164 Y HA 0.377 4.928 4.550 0.002 0.000 0.326 164 Y C -0.212 175.866 175.900 0.298 0.000 0.978 164 Y CA -1.483 56.739 58.100 0.203 0.000 1.205 164 Y CB 1.001 39.465 38.460 0.008 0.000 1.131 164 Y HN 0.656 nan 8.280 nan 0.000 0.462 165 K N 5.937 126.257 120.400 -0.134 0.000 3.257 165 K HA -0.336 3.985 4.320 0.002 0.000 0.270 165 K C -0.025 176.630 176.600 0.091 0.000 0.984 165 K CA 1.000 57.237 56.287 -0.084 0.000 0.739 165 K CB -1.127 31.278 32.500 -0.159 0.000 1.351 165 K HN 0.996 nan 8.250 nan 0.000 0.463 166 N N -1.433 117.340 118.700 0.121 0.000 2.828 166 N HA -0.202 4.539 4.740 0.002 0.000 0.248 166 N C -0.093 175.590 175.510 0.288 0.000 1.044 166 N CA 1.783 54.896 53.050 0.106 0.000 0.851 166 N CB -0.503 37.985 38.487 0.002 0.000 1.136 166 N HN 0.636 nan 8.380 nan 0.000 0.572 167 K N 0.822 121.473 120.400 0.419 0.000 2.292 167 K HA 0.623 4.944 4.320 0.002 0.000 0.257 167 K C -0.277 176.504 176.600 0.302 0.000 0.940 167 K CA -0.335 56.126 56.287 0.290 0.000 0.811 167 K CB 1.303 33.813 32.500 0.016 0.000 1.120 167 K HN 0.118 nan 8.250 nan 0.000 0.428 168 A N 5.111 127.889 122.820 -0.070 0.000 2.520 168 A HA 0.167 4.488 4.320 0.002 0.000 0.245 168 A C 0.115 177.654 177.584 -0.075 0.000 1.072 168 A CA -0.255 51.422 52.037 -0.599 0.000 0.761 168 A CB -0.126 18.561 19.000 -0.522 0.000 1.004 168 A HN 0.801 nan 8.150 nan 0.000 0.499 169 L N 2.177 123.342 121.223 -0.095 0.000 2.490 169 L HA 0.330 4.671 4.340 0.002 0.000 0.274 169 L C 1.552 178.511 176.870 0.150 0.000 1.201 169 L CA 1.317 56.170 54.840 0.023 0.000 0.869 169 L CB 0.276 42.117 42.059 -0.363 0.000 1.123 169 L HN 1.191 nan 8.230 nan 0.000 0.484 170 G N 1.316 110.243 108.800 0.212 0.000 2.238 170 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 170 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 170 G C 0.701 175.631 174.900 0.050 0.000 0.996 170 G CA 0.263 45.399 45.100 0.061 0.000 0.632 170 G HN 0.682 nan 8.290 nan 0.000 0.503 171 T N -1.911 112.692 114.554 0.082 0.000 3.105 171 T HA 0.541 4.892 4.350 0.002 0.000 0.253 171 T C 1.571 176.172 174.700 -0.164 0.000 1.047 171 T CA 0.656 62.712 62.100 -0.072 0.000 0.944 171 T CB -0.240 68.536 68.868 -0.153 0.000 1.016 171 T HN 0.149 nan 8.240 nan 0.000 0.544 172 F N 2.186 122.125 119.950 -0.019 0.000 2.374 172 F HA 0.449 4.977 4.527 0.002 0.000 0.291 172 F C 1.969 177.748 175.800 -0.036 0.000 1.084 172 F CA -0.189 57.799 58.000 -0.020 0.000 1.413 172 F CB -0.509 38.478 39.000 -0.022 0.000 1.099 172 F HN 0.344 nan 8.300 nan 0.000 0.534 173 G N -0.595 108.296 108.800 0.151 0.000 2.557 173 G HA2 0.159 4.120 3.960 0.002 0.000 0.292 173 G HA3 0.159 4.120 3.960 0.002 0.000 0.292 173 G C 0.573 175.445 174.900 -0.046 0.000 1.237 173 G CA -0.240 44.894 45.100 0.056 0.000 0.978 173 G HN 0.241 nan 8.290 nan 0.000 0.498 174 E N -1.458 118.682 120.200 -0.101 0.000 2.204 174 E HA 0.023 4.374 4.350 0.002 0.000 0.194 174 E C -0.378 175.829 176.600 -0.655 0.000 0.989 174 E CA 0.617 56.797 56.400 -0.367 0.000 0.824 174 E CB -0.025 29.444 29.700 -0.386 0.000 0.756 174 E HN 0.294 nan 8.360 nan 0.000 0.477 175 F N -1.318 118.612 119.950 -0.032 0.000 2.588 175 F HA 0.631 5.159 4.527 0.002 0.000 0.310 175 F C 0.330 176.080 175.800 -0.083 0.000 1.082 175 F CA -0.689 57.278 58.000 -0.055 0.000 0.929 175 F CB 2.400 41.369 39.000 -0.051 0.000 1.254 175 F HN -0.139 nan 8.300 nan 0.000 0.455 176 G N 0.614 109.446 108.800 0.053 0.000 2.620 176 G HA2 0.676 4.637 3.960 0.002 0.000 0.301 176 G HA3 0.676 4.637 3.960 0.002 0.000 0.301 176 G C -2.272 172.472 174.900 -0.261 0.000 1.347 176 G CA -0.884 44.138 45.100 -0.131 0.000 0.971 176 G HN 0.518 nan 8.290 nan 0.000 0.488 177 V N 1.113 120.820 119.914 -0.344 0.000 2.638 177 V HA 0.544 4.665 4.120 0.002 0.000 0.306 177 V C -1.235 174.640 176.094 -0.364 0.000 1.052 177 V CA -0.723 61.392 62.300 -0.309 0.000 0.885 177 V CB 1.402 33.141 31.823 -0.140 0.000 0.999 177 V HN 0.747 nan 8.190 nan 0.000 0.424 178 Y N 1.524 121.788 120.300 -0.059 0.000 2.509 178 Y HA 0.725 5.276 4.550 0.002 0.000 0.341 178 Y C 0.504 176.282 175.900 -0.202 0.000 1.038 178 Y CA -0.639 57.345 58.100 -0.193 0.000 1.089 178 Y CB 2.421 40.722 38.460 -0.265 0.000 1.241 178 Y HN 0.588 nan 8.280 nan 0.000 0.468 179 S N 0.193 115.770 115.700 -0.206 0.000 2.634 179 S HA 0.494 4.965 4.470 0.002 0.000 0.296 179 S C -0.988 173.321 174.600 -0.485 0.000 1.104 179 S CA -0.383 57.738 58.200 -0.131 0.000 0.920 179 S CB 0.783 63.956 63.200 -0.044 0.000 1.111 179 S HN 0.617 nan 8.310 nan 0.000 0.493 180 Y N 0.609 120.941 120.300 0.053 0.000 2.499 180 Y HA 0.473 5.024 4.550 0.002 0.000 0.253 180 Y C 1.057 176.998 175.900 0.068 0.000 1.105 180 Y CA -0.469 57.656 58.100 0.042 0.000 1.240 180 Y CB 0.613 39.139 38.460 0.111 0.000 1.289 180 Y HN 0.534 nan 8.280 nan 0.000 0.534 181 N N 0.379 119.187 118.700 0.181 0.000 2.377 181 N HA 0.310 5.051 4.740 0.002 0.000 0.259 181 N C 0.541 176.135 175.510 0.140 0.000 1.332 181 N CA 0.731 53.882 53.050 0.169 0.000 0.877 181 N CB 1.544 40.123 38.487 0.153 0.000 1.299 181 N HN 0.399 nan 8.380 nan 0.000 0.501 182 G N 2.418 111.296 108.800 0.130 0.000 2.750 182 G HA2 -0.300 3.661 3.960 0.002 0.000 0.228 182 G HA3 -0.300 3.661 3.960 0.002 0.000 0.228 182 G C -0.185 174.737 174.900 0.037 0.000 1.367 182 G CA -0.199 44.968 45.100 0.111 0.000 0.871 182 G HN 0.490 nan 8.290 nan 0.000 0.560 183 N N -0.299 118.394 118.700 -0.012 0.000 2.351 183 N HA 0.278 5.019 4.740 0.002 0.000 0.254 183 N C 0.160 175.657 175.510 -0.022 0.000 1.241 183 N CA -0.484 52.512 53.050 -0.091 0.000 0.883 183 N CB 0.902 39.170 38.487 -0.365 0.000 1.202 183 N HN 0.474 nan 8.380 nan 0.000 0.512 184 K N 0.500 120.913 120.400 0.021 0.000 2.276 184 K HA 0.133 4.454 4.320 0.002 0.000 0.259 184 K C 1.234 177.872 176.600 0.063 0.000 1.001 184 K CA -0.274 56.036 56.287 0.038 0.000 0.927 184 K CB 1.124 33.648 32.500 0.039 0.000 0.969 184 K HN 0.099 nan 8.250 nan 0.000 0.490 185 I N 0.834 121.446 120.570 0.070 0.000 2.264 185 I HA -0.209 3.962 4.170 0.002 0.000 0.248 185 I C 0.541 176.703 176.117 0.075 0.000 1.111 185 I CA 1.186 62.536 61.300 0.083 0.000 1.382 185 I CB 0.302 38.346 38.000 0.074 0.000 1.060 185 I HN 0.302 nan 8.210 nan 0.000 0.418 186 I N 0.205 120.812 120.570 0.062 0.000 2.466 186 I HA 0.224 4.395 4.170 0.002 0.000 0.289 186 I C -0.009 176.142 176.117 0.058 0.000 1.026 186 I CA -0.231 61.104 61.300 0.059 0.000 1.078 186 I CB 1.476 39.506 38.000 0.049 0.000 1.249 186 I HN -0.016 nan 8.210 nan 0.000 0.429 187 T N 0.309 114.901 114.554 0.063 0.000 2.924 187 T HA 0.421 4.772 4.350 0.002 0.000 0.291 187 T C 0.938 175.674 174.700 0.060 0.000 1.045 187 T CA -0.455 61.684 62.100 0.065 0.000 1.015 187 T CB 1.920 70.835 68.868 0.079 0.000 1.103 187 T HN 0.509 nan 8.240 nan 0.000 0.496 188 T N 1.269 115.858 114.554 0.058 0.000 2.674 188 T HA 0.026 4.377 4.350 0.002 0.000 0.265 188 T C 1.102 175.832 174.700 0.050 0.000 1.039 188 T CA 1.552 63.682 62.100 0.049 0.000 1.150 188 T CB -0.232 68.663 68.868 0.046 0.000 0.864 188 T HN 0.704 nan 8.240 nan 0.000 0.427 189 S N -1.154 114.582 115.700 0.059 0.000 2.801 189 S HA 0.733 5.204 4.470 0.002 0.000 0.312 189 S C -0.489 174.157 174.600 0.078 0.000 1.112 189 S CA -0.233 58.000 58.200 0.055 0.000 0.943 189 S CB 1.622 64.845 63.200 0.038 0.000 1.269 189 S HN 0.578 nan 8.310 nan 0.000 0.558 190 G N -1.348 107.501 108.800 0.081 0.000 2.646 190 G HA2 0.655 4.616 3.960 0.002 0.000 0.291 190 G HA3 0.655 4.616 3.960 0.002 0.000 0.291 190 G C -0.441 174.537 174.900 0.130 0.000 1.445 190 G CA -0.032 45.134 45.100 0.111 0.000 0.814 190 G HN 1.493 nan 8.290 nan 0.000 0.495 191 G N -1.819 107.086 108.800 0.176 0.000 2.337 191 G HA2 0.675 4.636 3.960 0.002 0.000 0.310 191 G HA3 0.675 4.636 3.960 0.002 0.000 0.310 191 G C -0.393 174.698 174.900 0.318 0.000 1.534 191 G CA 0.223 45.453 45.100 0.217 0.000 0.982 191 G HN 1.934 nan 8.290 nan 0.000 0.672 192 G N -1.195 107.767 108.800 0.270 0.000 2.672 192 G HA2 0.811 4.772 3.960 0.002 0.000 0.292 192 G HA3 0.811 4.772 3.960 0.002 0.000 0.292 192 G C -1.274 173.758 174.900 0.219 0.000 1.375 192 G CA -0.607 44.657 45.100 0.273 0.000 0.890 192 G HN 1.262 nan 8.290 nan 0.000 0.476 193 M N 0.784 120.509 119.600 0.209 0.000 2.267 193 M HA 0.649 5.130 4.480 0.002 0.000 0.289 193 M C -1.841 174.467 176.300 0.013 0.000 1.043 193 M CA -0.903 54.451 55.300 0.090 0.000 0.928 193 M CB 2.002 34.692 32.600 0.150 0.000 1.613 193 M HN 0.505 nan 8.290 nan 0.000 0.450 194 L N 7.473 128.693 121.223 -0.006 0.000 2.272 194 L HA 0.815 5.156 4.340 0.002 0.000 0.289 194 L C -1.177 175.699 176.870 0.009 0.000 1.032 194 L CA -0.325 54.508 54.840 -0.012 0.000 0.810 194 L CB 0.713 42.783 42.059 0.018 0.000 1.205 194 L HN 0.792 nan 8.230 nan 0.000 0.422 195 I N 1.650 122.208 120.570 -0.019 0.000 2.957 195 I HA 1.089 5.260 4.170 0.002 0.000 0.310 195 I C 0.004 176.137 176.117 0.028 0.000 1.063 195 I CA -0.612 60.686 61.300 -0.003 0.000 1.033 195 I CB 2.177 40.154 38.000 -0.037 0.000 1.230 195 I HN 0.708 nan 8.210 nan 0.000 0.447 196 G N 2.370 111.155 108.800 -0.025 0.000 2.523 196 G HA2 0.288 4.249 3.960 0.002 0.000 0.291 196 G HA3 0.288 4.249 3.960 0.002 0.000 0.291 196 G C -0.484 174.310 174.900 -0.177 0.000 1.450 196 G CA -0.624 44.385 45.100 -0.152 0.000 0.790 196 G HN 0.541 nan 8.290 nan 0.000 0.496 197 K N -0.151 120.085 120.400 -0.273 0.000 2.186 197 K HA 0.052 4.373 4.320 0.002 0.000 0.202 197 K C 0.637 177.137 176.600 -0.167 0.000 1.052 197 K CA 0.190 56.359 56.287 -0.196 0.000 0.965 197 K CB 0.112 32.490 32.500 -0.204 0.000 0.746 197 K HN 0.409 nan 8.250 nan 0.000 0.457 198 N N 2.150 120.720 118.700 -0.216 0.000 2.462 198 N HA 0.007 4.748 4.740 0.002 0.000 0.242 198 N C 0.676 176.147 175.510 -0.065 0.000 1.010 198 N CA 0.116 53.088 53.050 -0.130 0.000 0.939 198 N CB 1.329 39.735 38.487 -0.135 0.000 1.127 198 N HN 0.030 nan 8.380 nan 0.000 0.509 199 K N 3.003 123.376 120.400 -0.045 0.000 2.063 199 K HA -0.208 4.113 4.320 0.002 0.000 0.208 199 K C 1.431 178.028 176.600 -0.005 0.000 1.048 199 K CA 1.493 57.767 56.287 -0.021 0.000 0.928 199 K CB 0.109 32.594 32.500 -0.026 0.000 0.713 199 K HN 0.636 nan 8.250 nan 0.000 0.442 200 E N 0.524 120.716 120.200 -0.012 0.000 2.077 200 E HA -0.215 4.136 4.350 0.002 0.000 0.193 200 E C 1.697 178.311 176.600 0.022 0.000 0.989 200 E CA 1.467 57.861 56.400 -0.011 0.000 0.800 200 E CB 0.156 29.844 29.700 -0.021 0.000 0.746 200 E HN 0.259 nan 8.360 nan 0.000 0.452 201 K N 0.090 120.528 120.400 0.063 0.000 2.097 201 K HA -0.088 4.233 4.320 0.002 0.000 0.205 201 K C 2.115 178.836 176.600 0.202 0.000 1.050 201 K CA 0.931 57.315 56.287 0.161 0.000 0.938 201 K CB 0.023 32.685 32.500 0.270 0.000 0.718 201 K HN 0.205 nan 8.250 nan 0.000 0.442 202 I N 1.675 122.344 120.570 0.166 0.000 2.315 202 I HA -0.184 3.987 4.170 0.002 0.000 0.248 202 I C 1.958 178.140 176.117 0.107 0.000 1.117 202 I CA 1.419 62.815 61.300 0.161 0.000 1.404 202 I CB -0.755 37.307 38.000 0.104 0.000 1.071 202 I HN 0.171 nan 8.210 nan 0.000 0.419 203 E N 0.662 120.900 120.200 0.063 0.000 2.208 203 E HA -0.205 4.146 4.350 0.002 0.000 0.193 203 E C 2.019 178.642 176.600 0.038 0.000 0.988 203 E CA 0.685 57.108 56.400 0.038 0.000 0.828 203 E CB -0.097 29.602 29.700 -0.002 0.000 0.763 203 E HN 0.291 nan 8.360 nan 0.000 0.478 204 K N 1.289 121.707 120.400 0.030 0.000 2.103 204 K HA 0.022 4.343 4.320 0.002 0.000 0.204 204 K C 1.856 178.512 176.600 0.093 0.000 1.052 204 K CA 1.254 57.530 56.287 -0.018 0.000 0.945 204 K CB -0.347 32.143 32.500 -0.016 0.000 0.722 204 K HN 0.034 nan 8.250 nan 0.000 0.443 205 A N 0.662 123.589 122.820 0.178 0.000 1.930 205 A HA -0.116 4.205 4.320 0.002 0.000 0.217 205 A C 2.211 179.924 177.584 0.216 0.000 1.175 205 A CA 1.531 53.718 52.037 0.250 0.000 0.627 205 A CB -0.531 18.577 19.000 0.180 0.000 0.815 205 A HN 0.362 nan 8.150 nan 0.000 0.443 206 R N -1.629 118.967 120.500 0.160 0.000 2.152 206 R HA -0.147 4.194 4.340 0.002 0.000 0.232 206 R C 1.860 178.258 176.300 0.164 0.000 1.117 206 R CA 1.671 57.855 56.100 0.140 0.000 0.981 206 R CB -0.353 30.007 30.300 0.100 0.000 0.870 206 R HN 0.597 nan 8.270 nan 0.000 0.451 207 F N -0.247 119.687 119.950 -0.026 0.000 2.163 207 F HA -0.128 4.400 4.527 0.002 0.000 0.297 207 F C 1.343 177.132 175.800 -0.019 0.000 1.094 207 F CA 1.249 59.197 58.000 -0.086 0.000 1.290 207 F CB -0.456 38.406 39.000 -0.231 0.000 1.017 207 F HN -0.022 nan 8.300 nan 0.000 0.483 208 Y N 0.475 120.740 120.300 -0.058 0.000 2.293 208 Y HA -0.192 4.359 4.550 0.002 0.000 0.291 208 Y C 2.900 178.796 175.900 -0.007 0.000 1.137 208 Y CA 0.806 58.811 58.100 -0.158 0.000 1.202 208 Y CB -0.434 38.078 38.460 0.088 0.000 0.990 208 Y HN 0.248 nan 8.280 nan 0.000 0.537 209 S N -0.708 115.135 115.700 0.238 0.000 2.469 209 S HA -0.129 4.342 4.470 0.002 0.000 0.238 209 S C 1.163 175.842 174.600 0.131 0.000 0.998 209 S CA 1.197 59.533 58.200 0.226 0.000 0.957 209 S CB -0.777 62.554 63.200 0.218 0.000 0.764 209 S HN 0.406 nan 8.310 nan 0.000 0.514 210 T N -1.826 112.758 114.554 0.050 0.000 3.483 210 T HA 0.429 4.780 4.350 0.002 0.000 0.258 210 T C -0.200 174.491 174.700 -0.016 0.000 1.013 210 T CA -0.666 61.453 62.100 0.032 0.000 1.078 210 T CB 0.288 69.188 68.868 0.053 0.000 1.111 210 T HN 0.120 nan 8.240 nan 0.000 0.538 211 Q N 0.470 120.224 119.800 -0.078 0.000 2.503 211 Q HA -0.247 4.094 4.340 0.002 0.000 0.267 211 Q C 0.786 176.695 176.000 -0.152 0.000 1.030 211 Q CA 0.869 56.601 55.803 -0.119 0.000 1.041 211 Q CB -2.641 26.084 28.738 -0.022 0.000 1.406 211 Q HN 1.846 nan 8.270 nan 0.000 0.524 212 A N 0.040 122.595 122.820 -0.441 0.000 2.312 212 A HA -0.284 4.037 4.320 0.002 0.000 0.286 212 A C 0.219 177.692 177.584 -0.185 0.000 1.425 212 A CA 1.724 53.177 52.037 -0.974 0.000 0.748 212 A CB -1.164 17.403 19.000 -0.722 0.000 1.126 212 A HN 0.397 nan 8.150 nan 0.000 0.368 213 R N 0.619 121.090 120.500 -0.047 0.000 2.357 213 R HA 0.479 4.820 4.340 0.002 0.000 0.296 213 R C 0.119 176.468 176.300 0.081 0.000 1.052 213 R CA -0.754 55.344 56.100 -0.002 0.000 0.988 213 R CB 0.917 31.181 30.300 -0.059 0.000 1.025 213 R HN 0.546 nan 8.270 nan 0.000 0.469 214 E N 1.484 121.644 120.200 -0.066 0.000 2.345 214 E HA -0.003 4.348 4.350 0.002 0.000 0.259 214 E C -0.283 176.237 176.600 -0.135 0.000 1.117 214 E CA -0.509 55.863 56.400 -0.047 0.000 0.913 214 E CB 0.622 30.264 29.700 -0.096 0.000 1.057 214 E HN 0.353 nan 8.360 nan 0.000 0.432 215 N N 0.746 119.375 118.700 -0.119 0.000 2.605 215 N HA 0.086 4.827 4.740 0.002 0.000 0.258 215 N C -1.533 173.871 175.510 -0.177 0.000 1.156 215 N CA 0.022 52.991 53.050 -0.135 0.000 1.008 215 N CB -0.293 38.134 38.487 -0.099 0.000 1.354 215 N HN 0.225 nan 8.380 nan 0.000 0.509 216 C N 1.502 120.643 119.300 -0.264 0.000 3.154 216 C HA 0.294 4.756 4.460 0.002 0.000 0.312 216 C C 1.544 176.338 174.990 -0.328 0.000 1.349 216 C CA -0.908 57.906 59.018 -0.340 0.000 1.518 216 C CB 0.735 28.107 27.740 -0.613 0.000 1.934 216 C HN 0.582 nan 8.230 nan 0.000 0.462 217 L N 1.643 122.721 121.223 -0.241 0.000 2.093 217 L HA 0.010 4.351 4.340 0.002 0.000 0.208 217 L C 1.361 178.172 176.870 -0.099 0.000 1.085 217 L CA 2.038 56.814 54.840 -0.106 0.000 0.755 217 L CB -0.695 41.377 42.059 0.022 0.000 0.904 217 L HN 0.882 nan 8.230 nan 0.000 0.435 218 H N -3.348 115.686 119.070 -0.059 0.000 2.748 218 H HA 0.226 4.783 4.556 0.002 0.000 0.315 218 H C -1.028 174.245 175.328 -0.092 0.000 1.429 218 H CA -1.090 54.955 56.048 -0.004 0.000 1.444 218 H CB -0.254 29.537 29.762 0.048 0.000 1.827 218 H HN -0.051 nan 8.280 nan 0.000 0.754 219 Y N 0.198 120.544 120.300 0.077 0.000 2.452 219 Y HA 0.235 4.786 4.550 0.002 0.000 0.348 219 Y C 0.299 176.145 175.900 -0.089 0.000 0.985 219 Y CA 0.013 58.081 58.100 -0.053 0.000 1.214 219 Y CB 0.632 39.162 38.460 0.118 0.000 1.136 219 Y HN 0.631 nan 8.280 nan 0.000 0.523 220 E N 3.069 123.067 120.200 -0.336 0.000 2.234 220 E HA 0.394 4.745 4.350 0.002 0.000 0.266 220 E C -1.593 174.714 176.600 -0.489 0.000 0.877 220 E CA -0.678 55.592 56.400 -0.217 0.000 0.758 220 E CB 0.805 30.430 29.700 -0.125 0.000 1.170 220 E HN 0.508 nan 8.360 nan 0.000 0.415 221 H N 5.245 124.384 119.070 0.115 0.000 2.689 221 H HA 0.298 4.855 4.556 0.002 0.000 0.346 221 H C 0.173 175.568 175.328 0.111 0.000 1.037 221 H CA -0.432 55.682 56.048 0.110 0.000 1.234 221 H CB 1.397 31.216 29.762 0.095 0.000 1.572 221 H HN 0.476 nan 8.280 nan 0.000 0.524 222 L N 0.487 121.847 121.223 0.229 0.000 2.556 222 L HA 0.179 4.520 4.340 0.002 0.000 0.226 222 L C 0.421 177.407 176.870 0.194 0.000 1.089 222 L CA 0.595 55.540 54.840 0.175 0.000 0.864 222 L CB 0.436 42.573 42.059 0.129 0.000 1.067 222 L HN 0.460 nan 8.230 nan 0.000 0.477 223 D N -1.355 119.188 120.400 0.238 0.000 2.664 223 D HA 0.250 4.891 4.640 0.002 0.000 0.292 223 D C -1.505 174.872 176.300 0.128 0.000 1.214 223 D CA -0.398 53.715 54.000 0.188 0.000 0.932 223 D CB 2.019 42.969 40.800 0.249 0.000 1.420 223 D HN -0.104 nan 8.370 nan 0.000 0.471 224 Y N -1.002 119.296 120.300 -0.004 0.000 2.487 224 Y HA 0.808 5.359 4.550 0.002 0.000 0.337 224 Y C 0.103 175.814 175.900 -0.315 0.000 1.076 224 Y CA -0.629 57.361 58.100 -0.184 0.000 1.115 224 Y CB 1.560 39.884 38.460 -0.227 0.000 1.235 224 Y HN 0.304 nan 8.280 nan 0.000 0.468 225 G N 1.010 109.579 108.800 -0.384 0.000 3.247 225 G HA2 0.592 4.553 3.960 0.002 0.000 0.199 225 G HA3 0.592 4.553 3.960 0.002 0.000 0.199 225 G C -1.938 172.354 174.900 -1.013 0.000 1.172 225 G CA -0.972 43.723 45.100 -0.675 0.000 0.844 225 G HN 0.639 nan 8.290 nan 0.000 0.619 226 Y N -1.808 118.335 120.300 -0.261 0.000 2.805 226 Y HA 0.528 5.079 4.550 0.002 0.000 0.323 226 Y C -0.104 175.614 175.900 -0.304 0.000 1.279 226 Y CA -1.110 56.728 58.100 -0.437 0.000 1.103 226 Y CB 1.752 39.564 38.460 -1.080 0.000 1.324 226 Y HN 0.490 nan 8.280 nan 0.000 0.498 227 N N 0.008 118.633 118.700 -0.124 0.000 2.976 227 N HA 0.268 5.009 4.740 0.002 0.000 0.255 227 N C -1.080 174.537 175.510 0.179 0.000 1.312 227 N CA -0.091 52.975 53.050 0.026 0.000 0.897 227 N CB 0.047 38.553 38.487 0.032 0.000 1.184 227 N HN 0.705 nan 8.380 nan 0.000 0.497 228 Y N -0.121 120.251 120.300 0.121 0.000 2.445 228 Y HA 0.250 4.802 4.550 0.002 0.000 0.247 228 Y C 0.786 176.735 175.900 0.081 0.000 1.129 228 Y CA -0.918 57.236 58.100 0.089 0.000 1.251 228 Y CB 0.622 39.117 38.460 0.058 0.000 1.176 228 Y HN 0.269 nan 8.280 nan 0.000 0.522 229 R N 2.066 122.704 120.500 0.231 0.000 2.489 229 R HA 0.100 4.441 4.340 0.002 0.000 0.287 229 R C -0.572 175.810 176.300 0.137 0.000 1.053 229 R CA -0.185 56.011 56.100 0.160 0.000 1.036 229 R CB 0.049 30.425 30.300 0.126 0.000 0.966 229 R HN 0.100 nan 8.270 nan 0.000 0.432 230 L N 3.197 124.496 121.223 0.127 0.000 2.461 230 L HA 0.192 4.533 4.340 0.002 0.000 0.272 230 L C -0.139 176.790 176.870 0.099 0.000 1.197 230 L CA 0.774 55.687 54.840 0.121 0.000 0.836 230 L CB 0.768 42.919 42.059 0.153 0.000 1.105 230 L HN 0.919 nan 8.230 nan 0.000 0.477 231 S N 2.412 118.157 115.700 0.076 0.000 2.652 231 S HA 0.218 4.689 4.470 0.002 0.000 0.270 231 S C 0.831 175.450 174.600 0.031 0.000 1.243 231 S CA -0.341 57.886 58.200 0.046 0.000 0.999 231 S CB 0.806 64.023 63.200 0.028 0.000 0.973 231 S HN 0.717 nan 8.310 nan 0.000 0.544 232 N N 0.631 119.334 118.700 0.005 0.000 2.188 232 N HA -0.077 4.664 4.740 0.002 0.000 0.184 232 N C 1.445 176.907 175.510 -0.080 0.000 1.018 232 N CA 1.107 54.160 53.050 0.005 0.000 0.858 232 N CB -0.707 37.778 38.487 -0.004 0.000 0.989 232 N HN 0.484 nan 8.380 nan 0.000 0.426 233 V N 0.763 120.596 119.914 -0.135 0.000 2.358 233 V HA -0.160 3.961 4.120 0.002 0.000 0.246 233 V C 2.202 178.224 176.094 -0.119 0.000 1.047 233 V CA 1.188 63.387 62.300 -0.169 0.000 1.035 233 V CB -0.412 31.337 31.823 -0.124 0.000 0.658 233 V HN 0.337 nan 8.190 nan 0.000 0.452 234 L N 0.147 121.329 121.223 -0.069 0.000 2.217 234 L HA -0.005 4.336 4.340 0.002 0.000 0.211 234 L C 2.567 179.338 176.870 -0.165 0.000 1.107 234 L CA 1.340 56.133 54.840 -0.080 0.000 0.783 234 L CB -1.057 40.993 42.059 -0.015 0.000 0.919 234 L HN 0.478 nan 8.230 nan 0.000 0.442 235 G N -0.105 108.640 108.800 -0.091 0.000 2.408 235 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 235 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 235 G C 1.801 176.595 174.900 -0.177 0.000 1.150 235 G CA 0.768 45.817 45.100 -0.085 0.000 0.776 235 G HN 0.438 nan 8.290 nan 0.000 0.542 236 A N 0.886 123.616 122.820 -0.151 0.000 1.902 236 A HA 0.040 4.361 4.320 0.002 0.000 0.217 236 A C 2.381 179.895 177.584 -0.117 0.000 1.181 236 A CA 1.264 53.158 52.037 -0.237 0.000 0.623 236 A CB -0.361 18.261 19.000 -0.629 0.000 0.818 236 A HN 0.370 nan 8.150 nan 0.000 0.443 237 I N -0.293 120.164 120.570 -0.188 0.000 2.286 237 I HA -0.199 3.972 4.170 0.002 0.000 0.248 237 I C 2.681 178.617 176.117 -0.301 0.000 1.115 237 I CA 1.035 62.236 61.300 -0.165 0.000 1.392 237 I CB -0.623 37.294 38.000 -0.138 0.000 1.065 237 I HN 0.405 nan 8.210 nan 0.000 0.418 238 G N 0.622 109.011 108.800 -0.685 0.000 2.440 238 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 238 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 238 G C 1.712 176.145 174.900 -0.778 0.000 1.154 238 G CA 0.935 45.190 45.100 -1.408 0.000 0.767 238 G HN 0.245 nan 8.290 nan 0.000 0.552 239 V N 1.582 121.257 119.914 -0.398 0.000 2.343 239 V HA -0.153 3.968 4.120 0.002 0.000 0.247 239 V C 3.335 179.517 176.094 0.145 0.000 1.051 239 V CA 2.053 64.368 62.300 0.025 0.000 1.036 239 V CB -0.910 30.985 31.823 0.121 0.000 0.654 239 V HN 0.485 nan 8.190 nan 0.000 0.451 240 A N -0.751 122.176 122.820 0.178 0.000 1.933 240 A HA -0.289 4.032 4.320 0.002 0.000 0.218 240 A C 2.181 179.806 177.584 0.069 0.000 1.175 240 A CA 1.976 54.099 52.037 0.145 0.000 0.628 240 A CB -0.448 18.572 19.000 0.035 0.000 0.814 240 A HN 0.650 nan 8.150 nan 0.000 0.444 241 Q N -1.298 118.516 119.800 0.022 0.000 2.119 241 Q HA -0.071 4.270 4.340 0.002 0.000 0.201 241 Q C 2.080 178.141 176.000 0.103 0.000 0.972 241 Q CA 1.286 57.131 55.803 0.070 0.000 0.847 241 Q CB -0.235 28.552 28.738 0.081 0.000 0.903 241 Q HN 0.519 nan 8.270 nan 0.000 0.433 242 M N 0.562 120.227 119.600 0.107 0.000 2.229 242 M HA -0.125 4.356 4.480 0.002 0.000 0.264 242 M C 1.589 177.941 176.300 0.087 0.000 1.063 242 M CA 1.417 56.780 55.300 0.106 0.000 1.114 242 M CB -0.642 32.063 32.600 0.175 0.000 1.387 242 M HN 0.237 nan 8.290 nan 0.000 0.420 243 E N 0.152 120.421 120.200 0.115 0.000 2.204 243 E HA -0.114 4.237 4.350 0.002 0.000 0.195 243 E C 1.600 178.257 176.600 0.096 0.000 0.990 243 E CA 1.386 57.856 56.400 0.117 0.000 0.821 243 E CB 0.020 29.803 29.700 0.137 0.000 0.750 243 E HN 0.506 nan 8.360 nan 0.000 0.477 244 V N -1.527 118.440 119.914 0.088 0.000 3.276 244 V HA 0.132 4.253 4.120 0.002 0.000 0.319 244 V C 1.553 177.708 176.094 0.102 0.000 1.427 244 V CA -0.206 62.146 62.300 0.088 0.000 1.102 244 V CB 0.109 31.980 31.823 0.080 0.000 1.020 244 V HN 0.042 nan 8.190 nan 0.000 0.456 245 L N 1.452 122.720 121.223 0.074 0.000 1.970 245 L HA -0.068 4.273 4.340 0.002 0.000 0.212 245 L C 2.475 179.409 176.870 0.106 0.000 1.071 245 L CA 2.803 57.674 54.840 0.052 0.000 0.751 245 L CB -0.636 41.316 42.059 -0.179 0.000 0.889 245 L HN 0.499 nan 8.230 nan 0.000 0.432 246 E N -0.457 119.812 120.200 0.116 0.000 2.085 246 E HA -0.266 4.085 4.350 0.002 0.000 0.194 246 E C 2.187 178.871 176.600 0.140 0.000 0.994 246 E CA 1.774 58.287 56.400 0.189 0.000 0.801 246 E CB -0.263 29.573 29.700 0.227 0.000 0.743 246 E HN 0.690 nan 8.360 nan 0.000 0.453 247 Q N -0.352 119.514 119.800 0.110 0.000 2.096 247 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 247 Q C 2.404 178.449 176.000 0.075 0.000 0.982 247 Q CA 1.660 57.511 55.803 0.080 0.000 0.850 247 Q CB -0.163 28.616 28.738 0.069 0.000 0.901 247 Q HN 0.193 nan 8.270 nan 0.000 0.422 248 R N -0.169 120.395 120.500 0.107 0.000 2.092 248 R HA -0.088 4.253 4.340 0.002 0.000 0.231 248 R C 2.335 178.685 176.300 0.083 0.000 1.119 248 R CA 1.156 57.307 56.100 0.084 0.000 0.970 248 R CB -0.294 30.107 30.300 0.170 0.000 0.864 248 R HN 0.102 nan 8.270 nan 0.000 0.440 249 V N 1.678 121.720 119.914 0.213 0.000 2.332 249 V HA -0.245 3.876 4.120 0.002 0.000 0.248 249 V C 2.297 178.448 176.094 0.096 0.000 1.055 249 V CA 1.679 64.119 62.300 0.234 0.000 1.038 249 V CB -0.407 31.585 31.823 0.282 0.000 0.651 249 V HN 0.302 nan 8.190 nan 0.000 0.450 250 L N -0.272 120.990 121.223 0.065 0.000 2.083 250 L HA -0.187 4.154 4.340 0.002 0.000 0.209 250 L C 2.579 179.412 176.870 -0.061 0.000 1.083 250 L CA 1.606 56.448 54.840 0.004 0.000 0.752 250 L CB -0.575 41.488 42.059 0.007 0.000 0.899 250 L HN 0.287 nan 8.230 nan 0.000 0.433 251 K N 0.408 120.774 120.400 -0.057 0.000 2.103 251 K HA -0.115 4.206 4.320 0.002 0.000 0.204 251 K C 2.087 178.597 176.600 -0.149 0.000 1.052 251 K CA 1.232 57.454 56.287 -0.109 0.000 0.945 251 K CB 0.020 32.484 32.500 -0.059 0.000 0.722 251 K HN -0.035 nan 8.250 nan 0.000 0.443 252 K N 0.539 120.863 120.400 -0.127 0.000 2.057 252 K HA -0.100 4.221 4.320 0.002 0.000 0.207 252 K C 2.226 178.785 176.600 -0.068 0.000 1.049 252 K CA 1.471 57.680 56.287 -0.131 0.000 0.931 252 K CB -0.209 32.193 32.500 -0.164 0.000 0.714 252 K HN 0.206 nan 8.250 nan 0.000 0.440 253 R N 0.837 121.298 120.500 -0.065 0.000 2.092 253 R HA -0.082 4.259 4.340 0.002 0.000 0.231 253 R C 2.277 178.477 176.300 -0.166 0.000 1.119 253 R CA 1.058 57.127 56.100 -0.051 0.000 0.970 253 R CB -0.083 30.193 30.300 -0.039 0.000 0.864 253 R HN 0.343 nan 8.270 nan 0.000 0.440 254 E N 0.625 120.614 120.200 -0.350 0.000 2.077 254 E HA -0.171 4.180 4.350 0.002 0.000 0.193 254 E C 2.005 177.982 176.600 -1.039 0.000 0.989 254 E CA 1.054 56.985 56.400 -0.781 0.000 0.800 254 E CB -0.052 29.081 29.700 -0.945 0.000 0.746 254 E HN 0.321 nan 8.360 nan 0.000 0.452 255 I N 0.306 120.538 120.570 -0.564 0.000 2.226 255 I HA -0.297 3.874 4.170 0.002 0.000 0.245 255 I C 2.411 178.524 176.117 -0.007 0.000 1.100 255 I CA 1.101 62.300 61.300 -0.170 0.000 1.374 255 I CB -0.305 37.715 38.000 0.033 0.000 1.057 255 I HN 0.159 nan 8.210 nan 0.000 0.413 256 Y N 2.065 122.327 120.300 -0.064 0.000 2.128 256 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 256 Y C 2.548 178.386 175.900 -0.103 0.000 1.154 256 Y CA 1.698 59.827 58.100 0.049 0.000 1.149 256 Y CB -0.142 38.332 38.460 0.024 0.000 0.976 256 Y HN 0.111 nan 8.280 nan 0.000 0.505 257 E N -0.751 119.329 120.200 -0.200 0.000 2.153 257 E HA -0.222 4.129 4.350 0.002 0.000 0.194 257 E C 2.026 178.393 176.600 -0.389 0.000 0.988 257 E CA 1.103 57.298 56.400 -0.341 0.000 0.811 257 E CB -0.590 28.929 29.700 -0.302 0.000 0.746 257 E HN 0.619 nan 8.360 nan 0.000 0.466 258 W N 0.215 121.263 121.300 -0.419 0.000 2.409 258 W HA -0.079 4.581 4.660 0.001 0.000 0.299 258 W C 2.155 178.175 176.519 -0.832 0.000 1.203 258 W CA 0.396 57.315 57.345 -0.711 0.000 1.298 258 W CB -1.398 27.770 29.460 -0.488 0.000 1.127 258 W HN 0.214 nan 8.180 nan 0.000 0.528 259 Y N 0.680 120.844 120.300 -0.226 0.000 2.165 259 Y HA -0.291 4.260 4.550 0.001 0.000 0.286 259 Y C 2.683 178.229 175.900 -0.590 0.000 1.155 259 Y CA 2.121 60.093 58.100 -0.214 0.000 1.164 259 Y CB -0.480 37.937 38.460 -0.072 0.000 0.978 259 Y HN -0.134 nan 8.280 nan 0.000 0.513 260 K N 0.633 120.467 120.400 -0.942 0.000 2.063 260 K HA -0.271 4.050 4.320 0.002 0.000 0.208 260 K C 2.061 178.313 176.600 -0.579 0.000 1.048 260 K CA 1.830 57.307 56.287 -1.350 0.000 0.928 260 K CB -0.159 31.633 32.500 -1.180 0.000 0.713 260 K HN 0.353 nan 8.250 nan 0.000 0.442 261 E N -0.625 119.283 120.200 -0.486 0.000 2.077 261 E HA -0.171 4.180 4.350 0.002 0.000 0.193 261 E C 1.533 178.077 176.600 -0.092 0.000 0.989 261 E CA 1.214 57.416 56.400 -0.329 0.000 0.800 261 E CB -0.006 29.408 29.700 -0.476 0.000 0.746 261 E HN 0.292 nan 8.360 nan 0.000 0.452 262 F N -0.135 119.849 119.950 0.056 0.000 2.512 262 F HA 0.113 4.641 4.527 0.002 0.000 0.296 262 F C 1.839 177.728 175.800 0.148 0.000 1.110 262 F CA 0.511 58.583 58.000 0.121 0.000 1.446 262 F CB -0.005 39.075 39.000 0.134 0.000 1.092 262 F HN 0.016 nan 8.300 nan 0.000 0.554 263 L N -1.272 120.137 121.223 0.311 0.000 2.817 263 L HA 0.329 4.670 4.340 0.002 0.000 0.248 263 L C 2.364 179.554 176.870 0.534 0.000 1.133 263 L CA 0.372 55.465 54.840 0.422 0.000 0.935 263 L CB -0.554 41.722 42.059 0.360 0.000 1.266 263 L HN 0.119 nan 8.230 nan 0.000 0.535 264 G N 0.785 109.769 108.800 0.305 0.000 2.532 264 G HA2 -0.355 3.606 3.960 0.002 0.000 0.222 264 G HA3 -0.355 3.606 3.960 0.002 0.000 0.222 264 G C 1.443 176.516 174.900 0.289 0.000 1.102 264 G CA 1.381 46.653 45.100 0.286 0.000 0.742 264 G HN 0.519 nan 8.290 nan 0.000 0.577 265 E N -0.470 119.913 120.200 0.305 0.000 2.285 265 E HA 0.103 4.454 4.350 0.002 0.000 0.194 265 E C 1.857 178.442 176.600 -0.025 0.000 0.997 265 E CA 0.896 57.378 56.400 0.136 0.000 0.845 265 E CB -0.436 29.347 29.700 0.138 0.000 0.782 265 E HN 0.653 nan 8.360 nan 0.000 0.491 266 Y N -2.236 118.184 120.300 0.199 0.000 2.467 266 Y HA 0.445 4.996 4.550 0.003 0.000 0.259 266 Y C 0.163 175.996 175.900 -0.113 0.000 1.084 266 Y CA -0.884 57.240 58.100 0.040 0.000 1.275 266 Y CB 0.788 39.258 38.460 0.018 0.000 1.208 266 Y HN 0.172 nan 8.280 nan 0.000 0.511 267 F N -0.435 119.667 119.950 0.253 0.000 2.507 267 F HA 0.563 5.090 4.527 0.001 0.000 0.327 267 F C 0.331 176.192 175.800 0.101 0.000 1.068 267 F CA -1.252 56.800 58.000 0.087 0.000 0.965 267 F CB 1.543 40.502 39.000 -0.067 0.000 1.192 267 F HN -0.446 nan 8.300 nan 0.000 0.476 268 S N 1.953 117.738 115.700 0.142 0.000 2.442 268 S HA 0.527 4.998 4.470 0.002 0.000 0.297 268 S C -1.060 173.493 174.600 -0.078 0.000 1.131 268 S CA -0.416 57.885 58.200 0.168 0.000 1.092 268 S CB 0.167 63.545 63.200 0.297 0.000 0.998 268 S HN 0.326 nan 8.310 nan 0.000 0.478 269 F N 2.893 122.900 119.950 0.095 0.000 2.307 269 F HA 0.371 4.899 4.527 0.001 0.000 0.369 269 F C 0.158 176.019 175.800 0.101 0.000 1.076 269 F CA -0.794 57.251 58.000 0.075 0.000 1.149 269 F CB 0.267 39.242 39.000 -0.042 0.000 1.410 269 F HN 0.326 nan 8.300 nan 0.000 0.481 270 L N 3.596 124.882 121.223 0.105 0.000 2.601 270 L HA -0.017 4.324 4.340 0.002 0.000 0.277 270 L C 0.296 177.206 176.870 0.068 0.000 1.219 270 L CA 0.116 54.971 54.840 0.026 0.000 0.915 270 L CB -0.040 41.890 42.059 -0.214 0.000 1.160 270 L HN 0.412 nan 8.230 nan 0.000 0.494 271 D N 2.760 123.214 120.400 0.089 0.000 2.400 271 D HA 0.045 4.686 4.640 0.002 0.000 0.238 271 D C 0.390 176.706 176.300 0.026 0.000 1.157 271 D CA -0.132 53.919 54.000 0.086 0.000 0.889 271 D CB 0.637 41.486 40.800 0.082 0.000 1.199 271 D HN 0.521 nan 8.370 nan 0.000 0.436 272 E N 0.751 120.966 120.200 0.025 0.000 2.374 272 E HA 0.194 4.545 4.350 0.002 0.000 0.260 272 E C -0.310 176.311 176.600 0.035 0.000 1.101 272 E CA -0.856 55.551 56.400 0.011 0.000 0.907 272 E CB 0.686 30.391 29.700 0.007 0.000 1.014 272 E HN 0.109 nan 8.360 nan 0.000 0.427 273 L N 1.760 123.017 121.223 0.056 0.000 2.483 273 L HA 0.089 4.430 4.340 0.002 0.000 0.276 273 L C 0.636 177.527 176.870 0.034 0.000 1.213 273 L CA 1.281 56.162 54.840 0.068 0.000 0.843 273 L CB 0.088 42.227 42.059 0.134 0.000 1.107 273 L HN 0.827 nan 8.230 nan 0.000 0.487 274 E N 3.139 123.350 120.200 0.018 0.000 2.413 274 E HA 0.115 4.466 4.350 0.002 0.000 0.263 274 E C 0.667 177.231 176.600 -0.059 0.000 1.015 274 E CA 0.325 56.720 56.400 -0.009 0.000 0.916 274 E CB -0.316 29.381 29.700 -0.005 0.000 0.947 274 E HN 0.725 nan 8.360 nan 0.000 0.440 275 N N -0.552 118.110 118.700 -0.063 0.000 2.776 275 N HA -0.167 4.574 4.740 0.002 0.000 0.250 275 N C -0.261 175.167 175.510 -0.135 0.000 1.112 275 N CA 1.358 54.344 53.050 -0.106 0.000 0.733 275 N CB -1.769 36.627 38.487 -0.152 0.000 1.097 275 N HN 1.189 nan 8.380 nan 0.000 0.558 276 S N -0.689 114.980 115.700 -0.052 0.000 2.632 276 S HA 0.707 5.178 4.470 0.002 0.000 0.289 276 S C -0.424 174.218 174.600 0.069 0.000 1.115 276 S CA -0.892 57.324 58.200 0.027 0.000 0.889 276 S CB 3.619 66.877 63.200 0.096 0.000 1.116 276 S HN 0.250 nan 8.310 nan 0.000 0.486 277 R N 1.651 122.234 120.500 0.138 0.000 2.467 277 R HA 0.354 4.695 4.340 0.002 0.000 0.299 277 R C -0.847 175.548 176.300 0.158 0.000 1.120 277 R CA -0.139 56.039 56.100 0.131 0.000 0.940 277 R CB 1.434 31.816 30.300 0.136 0.000 1.161 277 R HN 0.791 nan 8.270 nan 0.000 0.506 278 S N 2.248 118.003 115.700 0.090 0.000 2.548 278 S HA 0.014 4.485 4.470 0.002 0.000 0.277 278 S C 1.284 175.946 174.600 0.103 0.000 1.315 278 S CA -0.466 57.782 58.200 0.080 0.000 1.050 278 S CB 0.588 63.792 63.200 0.006 0.000 0.918 278 S HN 0.737 nan 8.310 nan 0.000 0.497 279 N N 3.973 122.770 118.700 0.163 0.000 2.521 279 N HA -0.048 4.693 4.740 0.002 0.000 0.188 279 N C 0.089 175.741 175.510 0.236 0.000 1.146 279 N CA 0.109 53.306 53.050 0.246 0.000 0.893 279 N CB -0.382 38.302 38.487 0.327 0.000 0.975 279 N HN 0.588 nan 8.380 nan 0.000 0.451 280 R N -0.410 120.165 120.500 0.125 0.000 3.387 280 R HA -0.213 4.128 4.340 0.002 0.000 0.254 280 R C 0.517 176.914 176.300 0.162 0.000 1.006 280 R CA 0.364 56.488 56.100 0.039 0.000 0.677 280 R CB -2.540 27.681 30.300 -0.133 0.000 1.063 280 R HN 0.599 nan 8.270 nan 0.000 0.453 281 W N -0.105 121.239 121.300 0.074 0.000 2.341 281 W HA -0.112 4.549 4.660 0.001 0.000 0.283 281 W C 0.324 176.912 176.519 0.115 0.000 1.215 281 W CA 1.060 58.459 57.345 0.089 0.000 1.211 281 W CB 0.232 29.744 29.460 0.087 0.000 1.131 281 W HN 0.152 nan 8.180 nan 0.000 0.552 282 L N 0.555 121.913 121.223 0.224 0.000 2.436 282 L HA 0.188 4.530 4.340 0.002 0.000 0.268 282 L C 0.038 176.959 176.870 0.086 0.000 0.974 282 L CA -0.554 54.362 54.840 0.127 0.000 0.826 282 L CB 2.073 44.264 42.059 0.221 0.000 1.291 282 L HN -0.466 nan 8.230 nan 0.000 0.406 283 S N 1.309 117.059 115.700 0.083 0.000 2.523 283 S HA 0.550 5.021 4.470 0.002 0.000 0.275 283 S C 0.058 174.624 174.600 -0.057 0.000 1.281 283 S CA -0.480 57.830 58.200 0.182 0.000 1.050 283 S CB 1.061 64.435 63.200 0.290 0.000 0.937 283 S HN 0.681 nan 8.310 nan 0.000 0.492 284 T N -0.313 114.234 114.554 -0.013 0.000 2.906 284 T HA 0.900 5.251 4.350 0.002 0.000 0.295 284 T C -0.699 173.840 174.700 -0.269 0.000 1.075 284 T CA -0.925 61.032 62.100 -0.237 0.000 1.005 284 T CB 1.889 70.525 68.868 -0.388 0.000 1.136 284 T HN 0.736 nan 8.240 nan 0.000 0.498 285 A N 1.457 124.029 122.820 -0.413 0.000 2.606 285 A HA 0.791 5.112 4.320 0.002 0.000 0.293 285 A C -1.693 175.741 177.584 -0.251 0.000 1.082 285 A CA -1.064 50.613 52.037 -0.601 0.000 0.685 285 A CB 1.350 19.729 19.000 -1.035 0.000 1.284 285 A HN 0.927 nan 8.150 nan 0.000 0.408 286 L N 1.597 122.714 121.223 -0.177 0.000 2.362 286 L HA 0.601 4.942 4.340 0.002 0.000 0.275 286 L C -0.405 176.451 176.870 -0.024 0.000 0.998 286 L CA -0.418 54.369 54.840 -0.088 0.000 0.820 286 L CB 1.817 43.714 42.059 -0.269 0.000 1.270 286 L HN 0.750 nan 8.230 nan 0.000 0.415 287 I N 3.130 123.610 120.570 -0.151 0.000 2.488 287 I HA 0.249 4.420 4.170 0.002 0.000 0.299 287 I C 0.442 176.394 176.117 -0.274 0.000 0.984 287 I CA -0.114 60.901 61.300 -0.475 0.000 1.250 287 I CB 0.864 38.444 38.000 -0.700 0.000 1.389 287 I HN 0.775 nan 8.210 nan 0.000 0.488 288 N N 4.539 123.093 118.700 -0.243 0.000 2.699 288 N HA -0.283 4.458 4.740 0.002 0.000 0.256 288 N C -1.180 174.366 175.510 0.060 0.000 0.993 288 N CA 0.283 53.278 53.050 -0.091 0.000 0.759 288 N CB -0.839 37.590 38.487 -0.095 0.000 0.906 288 N HN 0.328 nan 8.380 nan 0.000 0.541 289 F N 1.219 121.134 119.950 -0.059 0.000 2.480 289 F HA 0.520 5.048 4.527 0.002 0.000 0.329 289 F C -0.437 175.380 175.800 0.028 0.000 1.091 289 F CA -0.920 57.088 58.000 0.012 0.000 0.972 289 F CB 1.445 40.473 39.000 0.047 0.000 1.150 289 F HN -0.067 nan 8.300 nan 0.000 0.467 290 D N 3.889 123.655 120.400 -1.056 0.000 2.964 290 D HA 0.219 4.860 4.640 0.002 0.000 0.234 290 D C 0.447 176.085 176.300 -1.104 0.000 1.223 290 D CA 0.037 53.563 54.000 -0.789 0.000 0.889 290 D CB 2.372 42.962 40.800 -0.351 0.000 1.609 290 D HN 0.746 nan 8.370 nan 0.000 0.523 291 K N 2.868 122.889 120.400 -0.631 0.000 2.218 291 K HA -0.200 4.121 4.320 0.002 0.000 0.205 291 K C 1.403 177.907 176.600 -0.161 0.000 1.046 291 K CA 2.121 58.251 56.287 -0.262 0.000 0.933 291 K CB -1.420 31.072 32.500 -0.013 0.000 0.728 291 K HN 0.787 nan 8.250 nan 0.000 0.454 292 N N -0.453 118.138 118.700 -0.183 0.000 2.573 292 N HA -0.139 4.602 4.740 0.002 0.000 0.187 292 N C 1.365 176.822 175.510 -0.089 0.000 1.107 292 N CA 0.853 53.843 53.050 -0.100 0.000 0.918 292 N CB 0.031 38.466 38.487 -0.086 0.000 0.966 292 N HN 0.659 nan 8.380 nan 0.000 0.448 293 E N 0.371 120.486 120.200 -0.142 0.000 2.371 293 E HA 0.116 4.467 4.350 0.002 0.000 0.194 293 E C 0.225 176.836 176.600 0.019 0.000 1.012 293 E CA -0.050 56.315 56.400 -0.058 0.000 0.860 293 E CB 0.246 29.911 29.700 -0.058 0.000 0.811 293 E HN 0.403 nan 8.360 nan 0.000 0.502 294 L N 1.755 123.007 121.223 0.048 0.000 2.452 294 L HA 0.041 4.382 4.340 0.002 0.000 0.267 294 L C 0.267 177.150 176.870 0.021 0.000 1.188 294 L CA -0.319 54.562 54.840 0.068 0.000 0.821 294 L CB 0.214 42.360 42.059 0.145 0.000 1.102 294 L HN 0.165 nan 8.230 nan 0.000 0.470 295 N N 1.153 119.852 118.700 -0.001 0.000 2.714 295 N HA -0.214 4.527 4.740 0.002 0.000 0.253 295 N C 0.659 176.165 175.510 -0.006 0.000 1.024 295 N CA 0.845 53.892 53.050 -0.004 0.000 0.726 295 N CB -0.790 37.705 38.487 0.014 0.000 0.908 295 N HN 0.833 nan 8.380 nan 0.000 0.542 296 A N -1.217 121.594 122.820 -0.015 0.000 2.015 296 A HA 0.086 4.407 4.320 0.002 0.000 0.219 296 A C 1.343 178.921 177.584 -0.009 0.000 1.163 296 A CA 1.540 53.572 52.037 -0.010 0.000 0.646 296 A CB -0.048 18.946 19.000 -0.010 0.000 0.806 296 A HN 0.984 nan 8.150 nan 0.000 0.448 297 C N -4.245 115.047 119.300 -0.013 0.000 3.335 297 C HA 0.774 5.235 4.460 0.002 0.000 0.356 297 C C -0.751 174.235 174.990 -0.007 0.000 1.570 297 C CA -0.680 58.331 59.018 -0.011 0.000 1.271 297 C CB 1.187 28.917 27.740 -0.018 0.000 1.873 297 C HN 0.489 nan 8.230 nan 0.000 0.439 298 Q N 1.105 120.904 119.800 -0.001 0.000 3.345 298 Q HA 0.458 4.799 4.340 0.002 0.000 0.204 298 Q C -1.245 174.766 176.000 0.020 0.000 0.847 298 Q CA -0.015 55.799 55.803 0.018 0.000 0.780 298 Q CB 0.545 29.299 28.738 0.027 0.000 1.426 298 Q HN 0.908 nan 8.270 nan 0.000 0.460 299 K N 1.042 121.441 120.400 -0.001 0.000 2.482 299 K HA 0.565 4.886 4.320 0.002 0.000 0.257 299 K C -1.406 175.123 176.600 -0.119 0.000 0.969 299 K CA -0.947 55.318 56.287 -0.037 0.000 0.842 299 K CB 1.830 34.297 32.500 -0.055 0.000 1.359 299 K HN 0.293 nan 8.250 nan 0.000 0.441 300 D N 2.422 122.695 120.400 -0.212 0.000 2.248 300 D HA 0.540 5.181 4.640 0.002 0.000 0.246 300 D C 0.070 176.189 176.300 -0.301 0.000 1.027 300 D CA -0.588 53.113 54.000 -0.498 0.000 0.853 300 D CB 1.693 42.079 40.800 -0.691 0.000 1.243 300 D HN 0.696 nan 8.370 nan 0.000 0.462 301 I N -2.239 118.156 120.570 -0.292 0.000 3.279 301 I HA 0.521 4.692 4.170 0.002 0.000 0.315 301 I C -1.401 174.647 176.117 -0.114 0.000 1.187 301 I CA -1.156 60.050 61.300 -0.156 0.000 0.953 301 I CB 2.452 40.389 38.000 -0.104 0.000 1.279 301 I HN 0.061 nan 8.210 nan 0.000 0.465 302 N N 2.841 121.508 118.700 -0.054 0.000 2.444 302 N HA 0.509 5.250 4.740 0.002 0.000 0.262 302 N C -0.595 174.923 175.510 0.013 0.000 0.974 302 N CA -0.386 52.656 53.050 -0.014 0.000 0.933 302 N CB 2.182 40.664 38.487 -0.009 0.000 1.137 302 N HN 0.559 nan 8.380 nan 0.000 0.498 303 I N 1.550 122.149 120.570 0.049 0.000 2.775 303 I HA -0.104 4.067 4.170 0.002 0.000 0.290 303 I C 0.797 176.942 176.117 0.047 0.000 1.203 303 I CA 0.714 62.054 61.300 0.066 0.000 1.433 303 I CB 0.221 38.287 38.000 0.109 0.000 1.354 303 I HN 0.498 nan 8.210 nan 0.000 0.579 304 S N 5.530 121.250 115.700 0.033 0.000 2.546 304 S HA 0.308 4.779 4.470 0.002 0.000 0.274 304 S C -0.809 173.791 174.600 -0.000 0.000 1.121 304 S CA -1.056 57.152 58.200 0.014 0.000 0.887 304 S CB 2.036 65.241 63.200 0.008 0.000 1.094 304 S HN 0.592 nan 8.310 nan 0.000 0.474 305 Q N 1.596 121.386 119.800 -0.016 0.000 2.395 305 Q HA 0.271 4.612 4.340 0.002 0.000 0.271 305 Q C -0.767 175.213 176.000 -0.034 0.000 1.026 305 Q CA 0.591 56.373 55.803 -0.036 0.000 0.900 305 Q CB 0.715 29.428 28.738 -0.041 0.000 1.266 305 Q HN 0.866 nan 8.270 nan 0.000 0.430 306 K N 3.334 123.702 120.400 -0.054 0.000 2.557 306 K HA 0.312 4.633 4.320 0.002 0.000 0.261 306 K C -1.214 175.342 176.600 -0.073 0.000 0.932 306 K CA -0.668 55.591 56.287 -0.047 0.000 0.829 306 K CB 1.065 33.545 32.500 -0.032 0.000 1.358 306 K HN 0.570 nan 8.250 nan 0.000 0.430 307 N N 2.854 121.526 118.700 -0.048 0.000 2.493 307 N HA 0.441 5.182 4.740 0.002 0.000 0.275 307 N C -0.520 174.966 175.510 -0.041 0.000 1.186 307 N CA -0.128 52.893 53.050 -0.049 0.000 0.978 307 N CB 0.845 39.328 38.487 -0.006 0.000 1.184 307 N HN 0.466 nan 8.380 nan 0.000 0.487 308 I N 0.760 121.309 120.570 -0.035 0.000 2.447 308 I HA 0.136 4.307 4.170 0.002 0.000 0.287 308 I C -0.128 176.120 176.117 0.219 0.000 1.023 308 I CA -0.599 60.733 61.300 0.053 0.000 1.083 308 I CB 1.789 39.761 38.000 -0.046 0.000 1.245 308 I HN 0.172 nan 8.210 nan 0.000 0.434 309 T N 6.657 121.313 114.554 0.169 0.000 2.814 309 T HA 0.256 4.607 4.350 0.002 0.000 0.297 309 T C 0.043 174.853 174.700 0.183 0.000 0.956 309 T CA -0.345 61.847 62.100 0.153 0.000 1.123 309 T CB 0.421 69.338 68.868 0.082 0.000 0.902 309 T HN 0.122 nan 8.240 nan 0.000 0.528 310 L N 4.064 125.379 121.223 0.154 0.000 2.426 310 L HA 0.143 4.484 4.340 0.002 0.000 0.271 310 L C 1.041 177.969 176.870 0.096 0.000 1.169 310 L CA -0.025 54.868 54.840 0.088 0.000 0.836 310 L CB 0.113 42.182 42.059 0.017 0.000 1.112 310 L HN 0.640 nan 8.230 nan 0.000 0.465 311 H N 5.440 124.519 119.070 0.016 0.000 2.972 311 H HA -0.009 4.549 4.556 0.002 0.000 0.343 311 H C -1.770 173.563 175.328 0.009 0.000 1.054 311 H CA -0.925 55.135 56.048 0.020 0.000 1.412 311 H CB 1.071 30.843 29.762 0.015 0.000 1.385 311 H HN 0.440 nan 8.280 nan 0.000 0.600 312 P HA -0.172 nan 4.420 nan 0.000 0.216 312 P C 1.154 178.540 177.300 0.144 0.000 1.154 312 P CA 2.128 65.230 63.100 0.003 0.000 0.865 312 P CB 0.236 31.875 31.700 -0.101 0.000 0.789 313 K N -1.132 119.484 120.400 0.359 0.000 2.097 313 K HA -0.079 4.242 4.320 0.002 0.000 0.205 313 K C 1.956 178.631 176.600 0.125 0.000 1.050 313 K CA 1.051 57.460 56.287 0.203 0.000 0.938 313 K CB -0.468 32.115 32.500 0.138 0.000 0.718 313 K HN 0.111 nan 8.250 nan 0.000 0.442 314 I N 1.438 122.089 120.570 0.135 0.000 2.202 314 I HA -0.216 3.955 4.170 0.002 0.000 0.242 314 I C 2.533 178.667 176.117 0.028 0.000 1.091 314 I CA 1.520 62.855 61.300 0.057 0.000 1.368 314 I CB -1.380 36.631 38.000 0.018 0.000 1.058 314 I HN 0.165 nan 8.210 nan 0.000 0.410 315 S N 0.793 116.516 115.700 0.038 0.000 2.382 315 S HA -0.229 4.242 4.470 0.002 0.000 0.228 315 S C 2.039 176.650 174.600 0.018 0.000 1.027 315 S CA 1.141 59.351 58.200 0.018 0.000 0.991 315 S CB -0.459 62.756 63.200 0.025 0.000 0.823 315 S HN 0.415 nan 8.310 nan 0.000 0.469 316 K N 0.498 120.916 120.400 0.031 0.000 2.103 316 K HA 0.013 4.334 4.320 0.002 0.000 0.204 316 K C 2.162 178.772 176.600 0.017 0.000 1.052 316 K CA 1.009 57.310 56.287 0.023 0.000 0.945 316 K CB -0.300 32.219 32.500 0.031 0.000 0.722 316 K HN 0.334 nan 8.250 nan 0.000 0.443 317 L N 1.893 123.132 121.223 0.026 0.000 1.989 317 L HA -0.160 4.181 4.340 0.002 0.000 0.211 317 L C 1.946 178.812 176.870 -0.007 0.000 1.071 317 L CA 1.656 56.508 54.840 0.019 0.000 0.749 317 L CB -0.442 41.644 42.059 0.046 0.000 0.890 317 L HN 0.222 nan 8.230 nan 0.000 0.431 318 I N -0.493 120.068 120.570 -0.015 0.000 2.208 318 I HA -0.303 3.868 4.170 0.002 0.000 0.245 318 I C 2.499 178.604 176.117 -0.019 0.000 1.097 318 I CA 1.609 62.891 61.300 -0.029 0.000 1.363 318 I CB -0.352 37.625 38.000 -0.038 0.000 1.051 318 I HN 0.410 nan 8.210 nan 0.000 0.413 319 E N 1.482 121.676 120.200 -0.010 0.000 2.031 319 E HA -0.241 4.110 4.350 0.002 0.000 0.193 319 E C 1.730 178.325 176.600 -0.008 0.000 0.994 319 E CA 1.845 58.241 56.400 -0.006 0.000 0.800 319 E CB -0.084 29.616 29.700 -0.000 0.000 0.752 319 E HN 0.340 nan 8.360 nan 0.000 0.447 320 D N 0.294 120.689 120.400 -0.008 0.000 2.087 320 D HA -0.176 4.465 4.640 0.002 0.000 0.192 320 D C 2.133 178.423 176.300 -0.017 0.000 0.993 320 D CA 1.258 55.251 54.000 -0.011 0.000 0.828 320 D CB -0.449 40.345 40.800 -0.010 0.000 0.968 320 D HN 0.247 nan 8.370 nan 0.000 0.448 321 L N 0.652 121.863 121.223 -0.020 0.000 2.127 321 L HA -0.207 4.134 4.340 0.002 0.000 0.211 321 L C 2.556 179.413 176.870 -0.021 0.000 1.089 321 L CA 1.047 55.873 54.840 -0.024 0.000 0.757 321 L CB -0.342 41.699 42.059 -0.031 0.000 0.899 321 L HN -0.020 nan 8.230 nan 0.000 0.434 322 K N 0.043 120.432 120.400 -0.018 0.000 2.147 322 K HA -0.114 4.208 4.320 0.002 0.000 0.205 322 K C 1.616 178.209 176.600 -0.012 0.000 1.049 322 K CA 1.336 57.614 56.287 -0.015 0.000 0.936 322 K CB -0.431 32.061 32.500 -0.013 0.000 0.722 322 K HN 0.505 nan 8.250 nan 0.000 0.446 323 N N -0.037 118.656 118.700 -0.013 0.000 2.494 323 N HA -0.025 4.716 4.740 0.002 0.000 0.182 323 N C 1.521 177.023 175.510 -0.014 0.000 1.076 323 N CA 1.342 54.385 53.050 -0.012 0.000 0.908 323 N CB 0.157 38.638 38.487 -0.011 0.000 0.967 323 N HN 0.551 nan 8.380 nan 0.000 0.449 324 K N 0.393 120.783 120.400 -0.017 0.000 2.397 324 K HA 0.359 4.680 4.320 0.002 0.000 0.202 324 K C 0.919 177.509 176.600 -0.017 0.000 1.022 324 K CA 0.783 57.059 56.287 -0.019 0.000 1.141 324 K CB -0.874 31.611 32.500 -0.025 0.000 0.857 324 K HN 0.235 nan 8.250 nan 0.000 0.514 325 Q N -1.218 118.574 119.800 -0.013 0.000 2.489 325 Q HA -0.121 4.220 4.340 0.002 0.000 0.259 325 Q C 0.237 176.231 176.000 -0.010 0.000 0.934 325 Q CA 1.597 57.394 55.803 -0.011 0.000 1.131 325 Q CB -3.073 25.659 28.738 -0.009 0.000 1.472 325 Q HN 0.776 nan 8.270 nan 0.000 0.560 326 I N 1.066 121.628 120.570 -0.012 0.000 2.354 326 I HA 0.651 4.822 4.170 0.002 0.000 0.292 326 I C 0.597 176.705 176.117 -0.017 0.000 0.989 326 I CA 0.097 61.391 61.300 -0.011 0.000 1.188 326 I CB 1.799 39.793 38.000 -0.010 0.000 1.342 326 I HN 0.489 nan 8.210 nan 0.000 0.457 327 E N 4.168 124.359 120.200 -0.016 0.000 2.146 327 E HA 0.671 5.022 4.350 0.002 0.000 0.282 327 E C -0.198 176.376 176.600 -0.043 0.000 0.989 327 E CA -0.682 55.702 56.400 -0.026 0.000 0.799 327 E CB 0.832 30.520 29.700 -0.021 0.000 1.088 327 E HN 0.653 nan 8.360 nan 0.000 0.397 328 T N -0.441 114.078 114.554 -0.060 0.000 2.906 328 T HA 0.864 5.215 4.350 0.002 0.000 0.295 328 T C -0.060 174.580 174.700 -0.101 0.000 1.075 328 T CA -0.945 61.100 62.100 -0.092 0.000 1.005 328 T CB 1.513 70.318 68.868 -0.104 0.000 1.136 328 T HN 0.467 nan 8.240 nan 0.000 0.498 329 R N 0.603 121.020 120.500 -0.137 0.000 2.774 329 R HA 0.614 4.955 4.340 0.002 0.000 0.272 329 R C -2.866 173.316 176.300 -0.196 0.000 1.000 329 R CA -2.221 53.789 56.100 -0.149 0.000 0.906 329 R CB 2.308 32.513 30.300 -0.158 0.000 1.227 329 R HN 0.509 nan 8.270 nan 0.000 0.468 330 P HA 0.149 nan 4.420 nan 0.000 0.274 330 P C -0.330 176.817 177.300 -0.255 0.000 1.256 330 P CA -0.309 62.602 63.100 -0.314 0.000 0.795 330 P CB 0.771 32.214 31.700 -0.427 0.000 1.038 331 L N -0.606 120.489 121.223 -0.213 0.000 2.482 331 L HA 0.223 4.564 4.340 0.002 0.000 0.242 331 L C 0.852 177.796 176.870 0.124 0.000 1.210 331 L CA -0.664 54.148 54.840 -0.046 0.000 0.819 331 L CB -0.234 41.927 42.059 0.170 0.000 1.203 331 L HN 0.378 nan 8.230 nan 0.000 0.495 332 W N 0.727 122.091 121.300 0.106 0.000 2.231 332 W HA 0.099 4.760 4.660 0.001 0.000 0.341 332 W C 0.470 177.125 176.519 0.227 0.000 1.298 332 W CA -0.041 57.309 57.345 0.009 0.000 1.266 332 W CB 0.167 29.389 29.460 -0.397 0.000 1.172 332 W HN 0.275 nan 8.180 nan 0.000 0.568 333 K N 3.193 123.821 120.400 0.381 0.000 2.264 333 K HA 0.520 4.841 4.320 0.002 0.000 0.277 333 K C 0.119 176.729 176.600 0.016 0.000 1.067 333 K CA -0.582 55.702 56.287 -0.005 0.000 0.900 333 K CB 0.455 32.806 32.500 -0.249 0.000 1.124 333 K HN 0.564 nan 8.250 nan 0.000 0.469 334 A N 5.170 128.006 122.820 0.028 0.000 2.609 334 A HA -0.081 4.240 4.320 0.002 0.000 0.232 334 A C 1.341 178.769 177.584 -0.261 0.000 1.041 334 A CA 0.091 52.096 52.037 -0.054 0.000 0.753 334 A CB 0.090 18.997 19.000 -0.156 0.000 0.966 334 A HN 0.920 nan 8.150 nan 0.000 0.510 335 M N 2.301 121.741 119.600 -0.268 0.000 2.279 335 M HA -0.137 4.344 4.480 0.002 0.000 0.264 335 M C 1.780 177.794 176.300 -0.478 0.000 1.062 335 M CA 1.824 56.861 55.300 -0.438 0.000 1.099 335 M CB -1.328 30.673 32.600 -0.997 0.000 1.394 335 M HN 1.005 nan 8.290 nan 0.000 0.426 336 H N -1.139 117.710 119.070 -0.369 0.000 2.563 336 H HA 0.080 4.637 4.556 0.002 0.000 0.272 336 H C 1.019 176.279 175.328 -0.113 0.000 1.005 336 H CA 1.521 57.434 56.048 -0.226 0.000 1.171 336 H CB -0.554 29.140 29.762 -0.113 0.000 1.351 336 H HN 0.420 nan 8.280 nan 0.000 0.602 337 T N -2.460 111.880 114.554 -0.357 0.000 3.040 337 T HA 0.122 4.473 4.350 0.002 0.000 0.266 337 T C 0.389 174.998 174.700 -0.152 0.000 1.005 337 T CA -0.563 61.394 62.100 -0.237 0.000 0.906 337 T CB 0.491 69.160 68.868 -0.331 0.000 1.082 337 T HN 0.101 nan 8.240 nan 0.000 0.531 338 Q N 1.608 121.336 119.800 -0.121 0.000 2.257 338 Q HA 0.346 4.688 4.340 0.002 0.000 0.255 338 Q C 0.811 176.763 176.000 -0.080 0.000 0.920 338 Q CA -0.206 55.541 55.803 -0.094 0.000 0.927 338 Q CB 2.206 30.897 28.738 -0.080 0.000 1.229 338 Q HN 0.316 nan 8.270 nan 0.000 0.433 339 E N 2.328 122.470 120.200 -0.096 0.000 2.118 339 E HA -0.168 4.183 4.350 0.002 0.000 0.195 339 E C 1.480 177.998 176.600 -0.136 0.000 0.992 339 E CA 1.203 57.550 56.400 -0.088 0.000 0.804 339 E CB -0.125 29.528 29.700 -0.078 0.000 0.741 339 E HN 0.459 nan 8.360 nan 0.000 0.458 340 V N -0.410 119.349 119.914 -0.258 0.000 2.469 340 V HA -0.200 3.921 4.120 0.002 0.000 0.251 340 V C 1.269 177.073 176.094 -0.483 0.000 1.064 340 V CA 1.826 63.866 62.300 -0.433 0.000 1.066 340 V CB -0.410 31.005 31.823 -0.681 0.000 0.667 340 V HN 0.402 nan 8.190 nan 0.000 0.461 341 F N 0.242 120.167 119.950 -0.042 0.000 2.639 341 F HA 0.333 4.861 4.527 0.002 0.000 0.300 341 F C 1.064 176.876 175.800 0.019 0.000 1.109 341 F CA -0.347 57.659 58.000 0.010 0.000 1.335 341 F CB 0.010 38.997 39.000 -0.022 0.000 1.014 341 F HN -0.012 nan 8.300 nan 0.000 0.537 342 K N 0.922 121.379 120.400 0.095 0.000 2.530 342 K HA 0.146 4.467 4.320 0.002 0.000 0.280 342 K C 1.302 177.955 176.600 0.088 0.000 1.004 342 K CA 1.260 57.587 56.287 0.067 0.000 1.071 342 K CB 0.135 32.645 32.500 0.017 0.000 0.876 342 K HN 0.484 nan 8.250 nan 0.000 0.487 343 G N 2.006 110.853 108.800 0.079 0.000 2.268 343 G HA2 -0.303 3.658 3.960 0.002 0.000 0.240 343 G HA3 -0.303 3.658 3.960 0.002 0.000 0.240 343 G C 0.194 175.147 174.900 0.088 0.000 1.010 343 G CA 0.083 45.224 45.100 0.068 0.000 0.618 343 G HN 0.983 nan 8.290 nan 0.000 0.516 344 A N 0.061 122.971 122.820 0.150 0.000 2.366 344 A HA 0.665 4.986 4.320 0.002 0.000 0.249 344 A C 0.510 178.169 177.584 0.125 0.000 1.084 344 A CA 0.962 53.097 52.037 0.164 0.000 0.794 344 A CB 0.483 19.665 19.000 0.304 0.000 1.034 344 A HN 0.684 nan 8.150 nan 0.000 0.491 345 K N 0.059 120.506 120.400 0.078 0.000 2.218 345 K HA 0.603 4.924 4.320 0.002 0.000 0.276 345 K C -0.425 176.220 176.600 0.075 0.000 1.022 345 K CA 0.797 57.097 56.287 0.021 0.000 0.946 345 K CB 0.872 33.376 32.500 0.007 0.000 1.000 345 K HN 1.018 nan 8.250 nan 0.000 0.468 346 A N 3.569 126.360 122.820 -0.048 0.000 2.520 346 A HA 0.554 4.875 4.320 0.002 0.000 0.298 346 A C -1.921 175.518 177.584 -0.242 0.000 1.051 346 A CA -0.663 51.384 52.037 0.017 0.000 0.690 346 A CB 0.717 19.762 19.000 0.075 0.000 1.281 346 A HN 0.593 nan 8.150 nan 0.000 0.402 347 Y N 1.613 121.893 120.300 -0.034 0.000 2.328 347 Y HA 0.612 5.163 4.550 0.002 0.000 0.337 347 Y C 0.021 175.852 175.900 -0.116 0.000 0.966 347 Y CA -0.376 57.686 58.100 -0.063 0.000 1.136 347 Y CB 1.580 40.018 38.460 -0.037 0.000 1.170 347 Y HN 0.574 nan 8.280 nan 0.000 0.470 348 L N 2.815 123.996 121.223 -0.071 0.000 2.319 348 L HA 0.549 4.890 4.340 0.002 0.000 0.267 348 L C 0.034 176.869 176.870 -0.058 0.000 1.011 348 L CA -0.897 53.857 54.840 -0.144 0.000 0.818 348 L CB 1.738 43.626 42.059 -0.284 0.000 1.316 348 L HN 0.651 nan 8.230 nan 0.000 0.432 349 N N -0.684 117.979 118.700 -0.061 0.000 2.082 349 N HA 0.170 4.911 4.740 0.002 0.000 0.228 349 N C 0.789 176.265 175.510 -0.058 0.000 1.341 349 N CA 0.310 53.337 53.050 -0.038 0.000 0.873 349 N CB 1.266 39.742 38.487 -0.017 0.000 1.137 349 N HN 0.850 nan 8.380 nan 0.000 0.505 350 G N 0.619 109.375 108.800 -0.074 0.000 2.199 350 G HA2 -0.376 3.585 3.960 0.002 0.000 0.254 350 G HA3 -0.376 3.585 3.960 0.002 0.000 0.254 350 G C 0.869 175.683 174.900 -0.143 0.000 0.982 350 G CA 0.499 45.558 45.100 -0.068 0.000 0.632 350 G HN 0.361 nan 8.290 nan 0.000 0.529 351 N N 1.259 119.820 118.700 -0.231 0.000 2.142 351 N HA -0.079 4.662 4.740 0.002 0.000 0.186 351 N C 2.607 177.664 175.510 -0.755 0.000 1.023 351 N CA 2.061 54.778 53.050 -0.556 0.000 0.852 351 N CB -0.547 37.640 38.487 -0.501 0.000 0.998 351 N HN 0.774 nan 8.380 nan 0.000 0.424 352 S N 0.710 116.172 115.700 -0.398 0.000 2.402 352 S HA -0.047 4.424 4.470 0.002 0.000 0.229 352 S C 1.725 176.268 174.600 -0.095 0.000 1.021 352 S CA 0.815 58.763 58.200 -0.419 0.000 0.974 352 S CB -0.315 62.830 63.200 -0.093 0.000 0.800 352 S HN 0.313 nan 8.310 nan 0.000 0.484 353 E N 0.707 120.910 120.200 0.004 0.000 2.107 353 E HA -0.022 4.329 4.350 0.002 0.000 0.191 353 E C 2.013 178.684 176.600 0.118 0.000 0.982 353 E CA 0.969 57.426 56.400 0.095 0.000 0.809 353 E CB -0.275 29.480 29.700 0.093 0.000 0.756 353 E HN 0.443 nan 8.360 nan 0.000 0.459 354 L N 0.370 121.578 121.223 -0.025 0.000 2.046 354 L HA -0.127 4.214 4.340 0.002 0.000 0.208 354 L C 1.891 178.842 176.870 0.135 0.000 1.077 354 L CA 1.640 56.488 54.840 0.013 0.000 0.747 354 L CB -0.464 41.531 42.059 -0.107 0.000 0.896 354 L HN 0.096 nan 8.230 nan 0.000 0.432 355 F N -1.856 118.103 119.950 0.016 0.000 2.186 355 F HA -0.247 4.281 4.527 0.001 0.000 0.299 355 F C 2.270 178.129 175.800 0.098 0.000 1.090 355 F CA 0.871 58.855 58.000 -0.027 0.000 1.307 355 F CB -0.370 38.510 39.000 -0.199 0.000 1.019 355 F HN 0.184 nan 8.300 nan 0.000 0.489 356 F N 1.348 121.453 119.950 0.259 0.000 2.146 356 F HA -0.232 4.296 4.527 0.002 0.000 0.298 356 F C 2.643 178.534 175.800 0.152 0.000 1.096 356 F CA 1.749 59.886 58.000 0.228 0.000 1.275 356 F CB -0.640 38.489 39.000 0.215 0.000 1.008 356 F HN -0.083 nan 8.300 nan 0.000 0.480 357 Q N 0.494 120.473 119.800 0.298 0.000 2.061 357 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 357 Q C 1.393 177.464 176.000 0.119 0.000 0.984 357 Q CA 2.039 57.965 55.803 0.205 0.000 0.846 357 Q CB -0.091 28.783 28.738 0.226 0.000 0.902 357 Q HN 0.419 nan 8.270 nan 0.000 0.421 358 K N -0.621 119.851 120.400 0.120 0.000 2.358 358 K HA 0.230 4.551 4.320 0.002 0.000 0.200 358 K C 0.212 176.803 176.600 -0.016 0.000 1.030 358 K CA 0.068 56.385 56.287 0.050 0.000 1.097 358 K CB 1.286 33.840 32.500 0.091 0.000 0.862 358 K HN 0.126 nan 8.250 nan 0.000 0.534 359 G N 1.143 109.922 108.800 -0.035 0.000 2.451 359 G HA2 0.551 4.512 3.960 0.002 0.000 0.303 359 G HA3 0.551 4.512 3.960 0.002 0.000 0.303 359 G C -1.180 173.628 174.900 -0.153 0.000 1.166 359 G CA -0.321 44.721 45.100 -0.096 0.000 0.884 359 G HN 0.069 nan 8.290 nan 0.000 0.514 360 I N -0.403 120.054 120.570 -0.188 0.000 2.656 360 I HA 0.447 4.618 4.170 0.002 0.000 0.292 360 I C -0.915 175.024 176.117 -0.296 0.000 1.144 360 I CA -0.977 60.192 61.300 -0.218 0.000 1.038 360 I CB 1.940 39.837 38.000 -0.170 0.000 1.244 360 I HN 0.566 nan 8.210 nan 0.000 0.420 361 C N 8.154 127.283 119.300 -0.286 0.000 2.273 361 C HA 0.695 5.156 4.460 0.002 0.000 0.328 361 C C -0.325 174.513 174.990 -0.253 0.000 1.275 361 C CA -0.630 58.208 59.018 -0.300 0.000 1.704 361 C CB -0.969 26.609 27.740 -0.270 0.000 2.326 361 C HN 0.695 nan 8.230 nan 0.000 0.517 362 L N 7.099 128.150 121.223 -0.287 0.000 2.360 362 L HA 0.471 4.812 4.340 0.002 0.000 0.271 362 L C -2.016 174.790 176.870 -0.107 0.000 1.057 362 L CA -1.841 52.824 54.840 -0.293 0.000 0.803 362 L CB 0.958 42.592 42.059 -0.708 0.000 1.207 362 L HN 0.418 nan 8.230 nan 0.000 0.445 363 P HA 0.026 nan 4.420 nan 0.000 0.263 363 P C -0.538 176.860 177.300 0.164 0.000 1.195 363 P CA 0.341 63.487 63.100 0.076 0.000 0.762 363 P CB 0.537 32.299 31.700 0.103 0.000 0.799 364 S N 1.448 117.192 115.700 0.073 0.000 2.941 364 S HA 0.251 4.722 4.470 0.002 0.000 0.251 364 S C 0.737 175.304 174.600 -0.054 0.000 1.029 364 S CA -0.497 57.737 58.200 0.056 0.000 1.062 364 S CB 0.494 63.698 63.200 0.007 0.000 0.977 364 S HN 0.583 nan 8.310 nan 0.000 0.552 365 G N 2.008 110.793 108.800 -0.025 0.000 2.340 365 G HA2 0.268 4.229 3.960 0.002 0.000 0.245 365 G HA3 0.268 4.229 3.960 0.002 0.000 0.245 365 G C 1.003 175.874 174.900 -0.049 0.000 1.294 365 G CA 0.072 45.140 45.100 -0.054 0.000 0.896 365 G HN 0.386 nan 8.290 nan 0.000 0.522 366 T N -0.320 114.178 114.554 -0.093 0.000 3.098 366 T HA 0.049 4.400 4.350 0.002 0.000 0.266 366 T C 2.104 176.805 174.700 0.000 0.000 1.145 366 T CA 1.144 63.207 62.100 -0.061 0.000 1.092 366 T CB 0.124 68.937 68.868 -0.092 0.000 0.908 366 T HN 0.610 nan 8.240 nan 0.000 0.526 367 A N 0.823 123.646 122.820 0.006 0.000 2.169 367 A HA 0.448 4.769 4.320 0.002 0.000 0.212 367 A C 1.175 178.779 177.584 0.034 0.000 1.153 367 A CA -0.172 51.877 52.037 0.020 0.000 0.756 367 A CB -0.555 18.453 19.000 0.013 0.000 0.813 367 A HN 0.580 nan 8.150 nan 0.000 0.471 368 M N 1.306 120.934 119.600 0.046 0.000 2.245 368 M HA 0.194 4.675 4.480 0.002 0.000 0.344 368 M C 0.742 177.098 176.300 0.093 0.000 1.170 368 M CA -0.062 55.272 55.300 0.058 0.000 1.135 368 M CB 0.905 33.548 32.600 0.071 0.000 1.574 368 M HN 0.414 nan 8.290 nan 0.000 0.452 369 S N 1.553 117.269 115.700 0.027 0.000 2.745 369 S HA 0.351 4.822 4.470 0.002 0.000 0.292 369 S C 0.689 175.152 174.600 -0.227 0.000 1.133 369 S CA -0.948 57.234 58.200 -0.030 0.000 0.998 369 S CB 1.661 64.820 63.200 -0.068 0.000 1.087 369 S HN 0.818 nan 8.310 nan 0.000 0.551 370 K N 0.148 120.180 120.400 -0.613 0.000 2.152 370 K HA -0.157 4.164 4.320 0.002 0.000 0.206 370 K C 0.943 177.250 176.600 -0.488 0.000 1.048 370 K CA 1.857 57.460 56.287 -1.139 0.000 0.933 370 K CB -0.380 31.317 32.500 -1.338 0.000 0.721 370 K HN 0.630 nan 8.250 nan 0.000 0.447 371 D N 1.082 121.300 120.400 -0.303 0.000 2.144 371 D HA -0.149 4.492 4.640 0.002 0.000 0.200 371 D C 1.456 177.699 176.300 -0.094 0.000 0.978 371 D CA 0.988 54.888 54.000 -0.167 0.000 0.833 371 D CB -0.212 40.510 40.800 -0.130 0.000 0.961 371 D HN 0.286 nan 8.370 nan 0.000 0.470 372 D N 0.570 120.912 120.400 -0.096 0.000 2.097 372 D HA -0.104 4.537 4.640 0.002 0.000 0.195 372 D C 2.325 178.593 176.300 -0.053 0.000 0.989 372 D CA 0.556 54.523 54.000 -0.055 0.000 0.827 372 D CB -0.193 40.590 40.800 -0.029 0.000 0.966 372 D HN 0.078 nan 8.370 nan 0.000 0.456 373 V N 0.690 120.556 119.914 -0.080 0.000 2.407 373 V HA -0.254 3.867 4.120 0.002 0.000 0.248 373 V C 2.212 178.296 176.094 -0.017 0.000 1.055 373 V CA 1.243 63.466 62.300 -0.128 0.000 1.049 373 V CB -0.613 31.097 31.823 -0.188 0.000 0.662 373 V HN 0.160 nan 8.190 nan 0.000 0.455 374 Y N 1.888 122.056 120.300 -0.220 0.000 2.200 374 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 374 Y C 2.575 178.284 175.900 -0.318 0.000 1.137 374 Y CA 2.084 59.861 58.100 -0.538 0.000 1.163 374 Y CB -0.665 37.340 38.460 -0.757 0.000 0.988 374 Y HN 0.344 nan 8.280 nan 0.000 0.518 375 E N 0.682 120.747 120.200 -0.224 0.000 2.077 375 E HA -0.169 4.182 4.350 0.002 0.000 0.193 375 E C 2.106 178.592 176.600 -0.190 0.000 0.989 375 E CA 1.835 58.099 56.400 -0.228 0.000 0.800 375 E CB -1.111 28.528 29.700 -0.103 0.000 0.746 375 E HN 0.674 nan 8.360 nan 0.000 0.452 376 I N 0.864 121.377 120.570 -0.094 0.000 2.179 376 I HA -0.228 3.943 4.170 0.002 0.000 0.242 376 I C 2.758 178.860 176.117 -0.025 0.000 1.088 376 I CA 1.566 62.857 61.300 -0.014 0.000 1.357 376 I CB -0.175 37.891 38.000 0.109 0.000 1.051 376 I HN 0.217 nan 8.210 nan 0.000 0.409 377 S N 0.630 116.319 115.700 -0.018 0.000 2.382 377 S HA -0.232 4.239 4.470 0.002 0.000 0.228 377 S C 2.443 176.943 174.600 -0.167 0.000 1.027 377 S CA 1.848 60.042 58.200 -0.009 0.000 0.991 377 S CB -0.502 62.764 63.200 0.111 0.000 0.823 377 S HN 0.548 nan 8.310 nan 0.000 0.469 378 K N 1.517 121.703 120.400 -0.356 0.000 2.057 378 K HA 0.099 4.420 4.320 0.002 0.000 0.207 378 K C 1.946 178.428 176.600 -0.197 0.000 1.049 378 K CA 1.461 57.533 56.287 -0.359 0.000 0.931 378 K CB -1.332 30.871 32.500 -0.494 0.000 0.714 378 K HN 0.440 nan 8.250 nan 0.000 0.440 379 L N -0.134 120.997 121.223 -0.154 0.000 2.201 379 L HA -0.022 4.319 4.340 0.002 0.000 0.212 379 L C 2.641 179.468 176.870 -0.071 0.000 1.105 379 L CA 0.899 55.680 54.840 -0.098 0.000 0.775 379 L CB -0.360 41.654 42.059 -0.076 0.000 0.913 379 L HN 0.307 nan 8.230 nan 0.000 0.440 380 I N -0.403 120.126 120.570 -0.067 0.000 2.233 380 I HA -0.268 3.903 4.170 0.002 0.000 0.243 380 I C 2.370 178.474 176.117 -0.022 0.000 1.093 380 I CA 1.145 62.425 61.300 -0.034 0.000 1.380 380 I CB -0.181 37.782 38.000 -0.062 0.000 1.067 380 I HN 0.182 nan 8.210 nan 0.000 0.413 381 L N 0.802 121.983 121.223 -0.070 0.000 2.079 381 L HA -0.244 4.097 4.340 0.002 0.000 0.210 381 L C 2.618 179.400 176.870 -0.147 0.000 1.081 381 L CA 1.448 56.196 54.840 -0.154 0.000 0.752 381 L CB -0.592 41.358 42.059 -0.181 0.000 0.896 381 L HN 0.261 nan 8.230 nan 0.000 0.433 382 K N -0.433 119.905 120.400 -0.102 0.000 2.097 382 K HA -0.179 4.143 4.320 0.002 0.000 0.205 382 K C 2.385 178.954 176.600 -0.052 0.000 1.050 382 K CA 1.494 57.735 56.287 -0.076 0.000 0.938 382 K CB 0.012 32.471 32.500 -0.069 0.000 0.718 382 K HN 0.111 nan 8.250 nan 0.000 0.442 383 S N 1.239 116.915 115.700 -0.039 0.000 2.371 383 S HA -0.080 4.391 4.470 0.002 0.000 0.224 383 S C 1.894 176.491 174.600 -0.004 0.000 1.029 383 S CA 1.022 59.213 58.200 -0.015 0.000 0.978 383 S CB -0.393 62.806 63.200 -0.002 0.000 0.833 383 S HN 0.486 nan 8.310 nan 0.000 0.466 384 I N -0.063 120.502 120.570 -0.008 0.000 3.334 384 I HA 0.153 4.324 4.170 0.002 0.000 0.282 384 I C 0.434 176.543 176.117 -0.014 0.000 1.313 384 I CA 0.092 61.389 61.300 -0.005 0.000 1.396 384 I CB -0.455 37.536 38.000 -0.016 0.000 1.054 384 I HN 0.237 nan 8.210 nan 0.000 0.495 385 K N 0.000 120.383 120.400 -0.029 0.000 2.780 385 K HA 0.000 4.321 4.320 0.002 0.000 0.191 385 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 385 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543