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 1ao0_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGVFGIWGHE EAPQITYYGL HSLQHRGQEG AGIVATDGEK LTAHKGQGLI DATA SEQUENCE TEVFQNGELS KVKGKGAIGH VRYATXXXXG YENVQPLLFR SQNNGSLALA DATA SEQUENCE HNGNLVNATQ LKQQLENQGS IFQTSSDTEV LAHLIKRSGH FTLKDQIKNS DATA SEQUENCE LSMLKGAYAF LIMTETEMIV ALDPNGLRPL SIGMMGDAYV VASETCAFDV DATA SEQUENCE VGATYLREVE PGEMLIINDE GMKSERFSMN INRSICSMEY IYFSRPDSNI DATA SEQUENCE DGINVHSARK NLGKMLAQES AVEADVVTGV PDSSISAAIG YAEATGIPYE DATA SEQUENCE LGLIKNRYVG RTFIQPSQAL REQGVRMKLS AVRGVVEGKR VVMVDDSIVR DATA SEQUENCE GTTSRRIVTM LREAGATEVH VKISSPPIAH PCFYGIDTST HEELIASSHS DATA SEQUENCE VEEIRQEIGA DTLSFLSVEG LLKGIGRKYD DSNCGQCLAC FTGKYPTEIY DATA SEQUENCE QDTVLPHVK 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.888 174.990 -0.171 0.000 1.270 1 C CA 0.000 58.941 59.018 -0.128 0.000 1.963 1 C CB 0.000 27.667 27.740 -0.121 0.000 2.134 2 G N -0.152 108.471 108.800 -0.295 0.000 2.706 2 G HA2 0.875 4.836 3.960 0.002 0.000 0.297 2 G HA3 0.875 4.836 3.960 0.002 0.000 0.297 2 G C -1.320 173.482 174.900 -0.163 0.000 1.403 2 G CA -0.094 44.894 45.100 -0.186 0.000 0.954 2 G HN 1.837 nan 8.290 nan 0.000 0.500 3 V N -1.124 118.776 119.914 -0.022 0.000 2.925 3 V HA 0.922 5.043 4.120 0.002 0.000 0.311 3 V C -1.452 174.729 176.094 0.145 0.000 1.104 3 V CA -1.313 61.038 62.300 0.085 0.000 0.954 3 V CB 1.840 33.742 31.823 0.132 0.000 1.022 3 V HN 0.975 nan 8.190 nan 0.000 0.427 4 F N 1.932 121.908 119.950 0.043 0.000 2.588 4 F HA 0.911 5.439 4.527 0.002 0.000 0.318 4 F C 0.018 175.880 175.800 0.103 0.000 1.155 4 F CA 0.175 58.206 58.000 0.053 0.000 0.967 4 F CB 1.957 40.966 39.000 0.015 0.000 1.236 4 F HN 1.083 nan 8.300 nan 0.000 0.455 5 G N 5.803 114.360 108.800 -0.405 0.000 2.612 5 G HA2 0.684 4.645 3.960 0.002 0.000 0.298 5 G HA3 0.684 4.645 3.960 0.002 0.000 0.298 5 G C -2.278 172.467 174.900 -0.258 0.000 1.336 5 G CA -0.856 44.166 45.100 -0.130 0.000 0.953 5 G HN 0.898 nan 8.290 nan 0.000 0.482 6 I N 0.279 120.876 120.570 0.046 0.000 2.752 6 I HA 0.610 4.782 4.170 0.002 0.000 0.295 6 I C -1.922 174.341 176.117 0.244 0.000 1.219 6 I CA -1.213 60.166 61.300 0.132 0.000 1.030 6 I CB 2.343 40.456 38.000 0.189 0.000 1.259 6 I HN 0.628 nan 8.210 nan 0.000 0.423 7 W N 7.656 129.046 121.300 0.149 0.000 2.538 7 W HA 0.575 5.236 4.660 0.002 0.000 0.322 7 W C -0.002 176.631 176.519 0.190 0.000 1.028 7 W CA -0.181 57.258 57.345 0.157 0.000 1.228 7 W CB 1.792 31.330 29.460 0.130 0.000 1.356 7 W HN 0.884 nan 8.180 nan 0.000 0.452 8 G N 4.412 112.981 108.800 -0.384 0.000 2.754 8 G HA2 -0.166 3.795 3.960 0.002 0.000 0.215 8 G HA3 -0.166 3.795 3.960 0.002 0.000 0.215 8 G C -1.213 173.689 174.900 0.002 0.000 1.121 8 G CA -0.327 44.678 45.100 -0.157 0.000 0.954 8 G HN 0.843 nan 8.290 nan 0.000 0.511 9 H N -0.320 118.670 119.070 -0.133 0.000 3.128 9 H HA 0.248 4.805 4.556 0.002 0.000 0.336 9 H C 0.978 176.272 175.328 -0.056 0.000 1.026 9 H CA -0.120 55.899 56.048 -0.049 0.000 1.376 9 H CB 1.123 30.891 29.762 0.011 0.000 1.882 9 H HN 0.282 nan 8.280 nan 0.000 0.479 10 E N 2.450 122.750 120.200 0.166 0.000 2.136 10 E HA -0.174 4.177 4.350 0.002 0.000 0.202 10 E C 0.028 176.744 176.600 0.193 0.000 1.019 10 E CA 1.361 57.840 56.400 0.132 0.000 0.819 10 E CB 0.349 30.090 29.700 0.068 0.000 0.739 10 E HN 0.510 nan 8.360 nan 0.000 0.458 11 E N -0.506 119.936 120.200 0.404 0.000 2.511 11 E HA 0.228 4.579 4.350 0.002 0.000 0.214 11 E C 0.859 177.403 176.600 -0.094 0.000 1.062 11 E CA 0.057 56.535 56.400 0.130 0.000 1.213 11 E CB 0.831 30.628 29.700 0.162 0.000 1.214 11 E HN 0.184 nan 8.360 nan 0.000 0.441 12 A N 2.700 125.490 122.820 -0.051 0.000 1.948 12 A HA -0.142 4.179 4.320 0.002 0.000 0.220 12 A C -0.223 177.341 177.584 -0.032 0.000 1.177 12 A CA 1.322 53.309 52.037 -0.083 0.000 0.636 12 A CB -1.037 17.948 19.000 -0.024 0.000 0.815 12 A HN 0.215 nan 8.150 nan 0.000 0.449 13 P HA -0.079 nan 4.420 nan 0.000 0.222 13 P C 1.039 178.282 177.300 -0.094 0.000 1.153 13 P CA 1.103 64.192 63.100 -0.018 0.000 0.798 13 P CB 0.008 31.716 31.700 0.013 0.000 0.796 14 Q N -0.255 119.486 119.800 -0.100 0.000 2.049 14 Q HA -0.058 4.283 4.340 0.002 0.000 0.198 14 Q C 2.264 178.195 176.000 -0.115 0.000 0.971 14 Q CA 1.164 56.880 55.803 -0.146 0.000 0.833 14 Q CB -1.053 27.684 28.738 -0.000 0.000 0.896 14 Q HN 0.146 nan 8.270 nan 0.000 0.434 15 I N 0.507 121.046 120.570 -0.053 0.000 2.248 15 I HA -0.285 3.886 4.170 0.002 0.000 0.248 15 I C 1.823 177.818 176.117 -0.203 0.000 1.107 15 I CA 1.670 62.954 61.300 -0.026 0.000 1.373 15 I CB -1.567 36.371 38.000 -0.104 0.000 1.055 15 I HN 0.241 nan 8.210 nan 0.000 0.418 16 T N 0.203 114.667 114.554 -0.149 0.000 2.821 16 T HA -0.215 4.136 4.350 0.002 0.000 0.267 16 T C 1.838 176.309 174.700 -0.382 0.000 1.046 16 T CA 1.198 63.152 62.100 -0.242 0.000 1.139 16 T CB -0.516 68.406 68.868 0.090 0.000 0.871 16 T HN 0.318 nan 8.240 nan 0.000 0.454 17 Y N 1.058 121.056 120.300 -0.505 0.000 2.114 17 Y HA -0.274 4.277 4.550 0.002 0.000 0.282 17 Y C 2.001 177.582 175.900 -0.531 0.000 1.165 17 Y CA 1.275 58.990 58.100 -0.640 0.000 1.148 17 Y CB -0.538 37.381 38.460 -0.902 0.000 0.972 17 Y HN 0.226 nan 8.280 nan 0.000 0.504 18 Y N -0.485 119.672 120.300 -0.238 0.000 2.220 18 Y HA 0.038 4.589 4.550 0.002 0.000 0.291 18 Y C 2.733 178.420 175.900 -0.356 0.000 1.129 18 Y CA 0.991 58.933 58.100 -0.263 0.000 1.161 18 Y CB -1.186 37.195 38.460 -0.133 0.000 0.997 18 Y HN 0.161 nan 8.280 nan 0.000 0.522 19 G N -0.126 108.344 108.800 -0.551 0.000 2.440 19 G HA2 -0.216 3.744 3.960 0.002 0.000 0.218 19 G HA3 -0.216 3.744 3.960 0.002 0.000 0.218 19 G C 1.735 176.334 174.900 -0.502 0.000 1.154 19 G CA 0.903 45.477 45.100 -0.877 0.000 0.767 19 G HN 0.353 nan 8.290 nan 0.000 0.552 20 L N -0.798 120.137 121.223 -0.479 0.000 2.156 20 L HA -0.033 4.308 4.340 0.002 0.000 0.208 20 L C 2.630 179.335 176.870 -0.276 0.000 1.095 20 L CA 0.743 55.419 54.840 -0.273 0.000 0.770 20 L CB -0.456 41.466 42.059 -0.228 0.000 0.914 20 L HN 0.299 nan 8.230 nan 0.000 0.439 21 H N 0.065 118.911 119.070 -0.374 0.000 2.290 21 H HA -0.186 4.371 4.556 0.002 0.000 0.298 21 H C 2.457 177.691 175.328 -0.158 0.000 1.087 21 H CA 2.118 57.977 56.048 -0.315 0.000 1.291 21 H CB 0.141 29.662 29.762 -0.402 0.000 1.369 21 H HN 0.381 nan 8.280 nan 0.000 0.492 22 S N 0.308 115.973 115.700 -0.059 0.000 2.465 22 S HA -0.091 4.380 4.470 0.002 0.000 0.241 22 S C 1.906 176.533 174.600 0.045 0.000 1.000 22 S CA 0.995 59.191 58.200 -0.006 0.000 0.964 22 S CB -0.506 62.696 63.200 0.004 0.000 0.763 22 S HN 0.390 nan 8.310 nan 0.000 0.512 23 L N 0.498 121.674 121.223 -0.078 0.000 2.667 23 L HA 0.343 4.684 4.340 0.002 0.000 0.232 23 L C 2.289 178.931 176.870 -0.380 0.000 1.138 23 L CA -0.046 54.667 54.840 -0.212 0.000 0.921 23 L CB -0.240 41.706 42.059 -0.189 0.000 1.180 23 L HN 0.245 nan 8.230 nan 0.000 0.487 24 Q N 1.059 120.704 119.800 -0.258 0.000 2.248 24 Q HA -0.255 4.086 4.340 0.002 0.000 0.208 24 Q C 2.220 178.089 176.000 -0.219 0.000 0.984 24 Q CA 2.025 57.662 55.803 -0.277 0.000 0.875 24 Q CB -0.142 28.358 28.738 -0.396 0.000 0.910 24 Q HN 0.675 nan 8.270 nan 0.000 0.433 25 H N -1.166 117.787 119.070 -0.195 0.000 2.489 25 H HA 0.021 4.578 4.556 0.002 0.000 0.293 25 H C 1.277 176.503 175.328 -0.170 0.000 1.066 25 H CA 1.147 57.075 56.048 -0.199 0.000 1.305 25 H CB -0.151 29.459 29.762 -0.253 0.000 1.386 25 H HN 0.181 nan 8.280 nan 0.000 0.551 26 R N 1.390 121.543 120.500 -0.578 0.000 2.120 26 R HA 0.082 4.423 4.340 0.002 0.000 0.234 26 R C 0.967 177.358 176.300 0.152 0.000 1.123 26 R CA 0.998 56.986 56.100 -0.187 0.000 0.975 26 R CB -0.273 29.889 30.300 -0.231 0.000 0.866 26 R HN 0.565 nan 8.270 nan 0.000 0.446 27 G N -0.710 108.097 108.800 0.010 0.000 2.411 27 G HA2 0.279 4.240 3.960 0.002 0.000 0.295 27 G HA3 0.279 4.240 3.960 0.002 0.000 0.295 27 G C -1.178 173.688 174.900 -0.056 0.000 1.542 27 G CA -0.667 44.461 45.100 0.046 0.000 0.814 27 G HN -0.016 nan 8.290 nan 0.000 0.557 28 Q N -0.306 119.444 119.800 -0.083 0.000 2.110 28 Q HA 0.247 4.588 4.340 0.002 0.000 0.232 28 Q C 0.846 176.826 176.000 -0.034 0.000 0.810 28 Q CA -0.241 55.524 55.803 -0.063 0.000 1.083 28 Q CB 1.289 29.986 28.738 -0.069 0.000 1.193 28 Q HN 0.532 nan 8.270 nan 0.000 0.471 29 E N -0.143 120.045 120.200 -0.020 0.000 2.474 29 E HA 0.288 4.639 4.350 0.002 0.000 0.195 29 E C 0.655 177.281 176.600 0.043 0.000 1.039 29 E CA 0.489 56.892 56.400 0.006 0.000 0.881 29 E CB 1.010 30.713 29.700 0.005 0.000 0.970 29 E HN 0.306 nan 8.360 nan 0.000 0.486 30 G N -0.034 108.798 108.800 0.053 0.000 2.430 30 G HA2 0.603 4.564 3.960 0.002 0.000 0.300 30 G HA3 0.603 4.564 3.960 0.002 0.000 0.300 30 G C -1.704 173.244 174.900 0.081 0.000 1.330 30 G CA -0.082 45.061 45.100 0.071 0.000 0.813 30 G HN 0.207 nan 8.290 nan 0.000 0.487 31 A N -1.734 121.146 122.820 0.099 0.000 2.590 31 A HA 1.016 5.337 4.320 0.002 0.000 0.294 31 A C -0.376 177.296 177.584 0.148 0.000 1.046 31 A CA 0.380 52.494 52.037 0.129 0.000 0.684 31 A CB 1.354 20.431 19.000 0.130 0.000 1.279 31 A HN 2.528 nan 8.150 nan 0.000 0.415 32 G N -0.221 108.687 108.800 0.180 0.000 2.703 32 G HA2 0.632 4.593 3.960 0.002 0.000 0.294 32 G HA3 0.632 4.593 3.960 0.002 0.000 0.294 32 G C -1.660 173.363 174.900 0.204 0.000 1.451 32 G CA -0.442 44.761 45.100 0.172 0.000 0.869 32 G HN 0.859 nan 8.290 nan 0.000 0.516 33 I N 0.500 121.221 120.570 0.252 0.000 2.545 33 I HA 0.561 4.732 4.170 0.002 0.000 0.292 33 I C -0.553 175.670 176.117 0.176 0.000 1.040 33 I CA -1.187 60.235 61.300 0.204 0.000 1.068 33 I CB 2.545 40.658 38.000 0.190 0.000 1.251 33 I HN 0.223 nan 8.210 nan 0.000 0.424 34 V N 4.448 124.449 119.914 0.144 0.000 2.604 34 V HA 0.864 4.985 4.120 0.002 0.000 0.305 34 V C -0.230 175.941 176.094 0.127 0.000 1.043 34 V CA -0.444 61.930 62.300 0.123 0.000 0.888 34 V CB 1.716 33.597 31.823 0.096 0.000 0.995 34 V HN 0.847 nan 8.190 nan 0.000 0.429 35 A N 2.612 125.498 122.820 0.111 0.000 2.454 35 A HA 0.919 5.240 4.320 0.002 0.000 0.302 35 A C -0.559 177.072 177.584 0.078 0.000 1.079 35 A CA -0.637 51.453 52.037 0.089 0.000 0.731 35 A CB 2.319 21.361 19.000 0.070 0.000 1.299 35 A HN 0.724 nan 8.150 nan 0.000 0.413 36 T N -0.114 114.472 114.554 0.052 0.000 2.886 36 T HA 0.463 4.814 4.350 0.002 0.000 0.292 36 T C -0.206 174.489 174.700 -0.009 0.000 1.012 36 T CA 0.011 62.146 62.100 0.058 0.000 0.982 36 T CB 1.096 70.053 68.868 0.148 0.000 1.018 36 T HN 0.703 nan 8.240 nan 0.000 0.451 37 D N 2.290 122.700 120.400 0.017 0.000 2.367 37 D HA 0.223 4.864 4.640 0.002 0.000 0.207 37 D C 1.371 177.684 176.300 0.022 0.000 1.034 37 D CA 0.793 54.792 54.000 -0.001 0.000 0.861 37 D CB 0.260 41.068 40.800 0.014 0.000 0.943 37 D HN 0.950 nan 8.370 nan 0.000 0.515 38 G N 0.441 109.283 108.800 0.070 0.000 2.380 38 G HA2 -0.219 3.742 3.960 0.002 0.000 0.197 38 G HA3 -0.219 3.742 3.960 0.002 0.000 0.197 38 G C 1.016 175.972 174.900 0.094 0.000 1.001 38 G CA 0.133 45.299 45.100 0.110 0.000 0.668 38 G HN 0.284 nan 8.290 nan 0.000 0.483 39 E N 0.255 120.497 120.200 0.072 0.000 2.476 39 E HA 0.195 4.546 4.350 0.002 0.000 0.193 39 E C 0.703 177.340 176.600 0.061 0.000 0.966 39 E CA 0.502 56.938 56.400 0.060 0.000 1.114 39 E CB 0.310 30.037 29.700 0.046 0.000 1.151 39 E HN 0.501 nan 8.360 nan 0.000 0.487 40 K N 1.335 121.769 120.400 0.057 0.000 2.208 40 K HA 0.557 4.878 4.320 0.002 0.000 0.247 40 K C -0.240 176.399 176.600 0.066 0.000 0.953 40 K CA -0.521 55.799 56.287 0.056 0.000 0.837 40 K CB 2.009 34.537 32.500 0.045 0.000 1.131 40 K HN -0.074 nan 8.250 nan 0.000 0.431 41 L N 2.350 123.614 121.223 0.068 0.000 2.296 41 L HA 0.334 4.675 4.340 0.002 0.000 0.286 41 L C -0.163 176.748 176.870 0.068 0.000 1.023 41 L CA -0.668 54.218 54.840 0.076 0.000 0.812 41 L CB 1.521 43.630 42.059 0.083 0.000 1.223 41 L HN 0.716 nan 8.230 nan 0.000 0.421 42 T N 1.490 116.087 114.554 0.072 0.000 2.934 42 T HA 0.773 5.124 4.350 0.002 0.000 0.283 42 T C -0.134 174.625 174.700 0.098 0.000 1.005 42 T CA -0.700 61.447 62.100 0.078 0.000 1.041 42 T CB 2.250 71.163 68.868 0.075 0.000 1.042 42 T HN 0.717 nan 8.240 nan 0.000 0.505 43 A N 1.768 124.657 122.820 0.114 0.000 2.500 43 A HA 0.551 4.872 4.320 0.002 0.000 0.291 43 A C -1.233 176.464 177.584 0.189 0.000 1.048 43 A CA -0.718 51.399 52.037 0.134 0.000 0.791 43 A CB 0.949 19.998 19.000 0.083 0.000 1.309 43 A HN 0.962 nan 8.150 nan 0.000 0.397 44 H N 2.422 121.563 119.070 0.118 0.000 2.572 44 H HA 0.749 5.306 4.556 0.002 0.000 0.359 44 H C -0.882 174.491 175.328 0.074 0.000 1.134 44 H CA -0.322 55.744 56.048 0.030 0.000 1.187 44 H CB 1.636 31.313 29.762 -0.141 0.000 1.597 44 H HN 0.876 nan 8.280 nan 0.000 0.524 45 K N 3.048 123.034 120.400 -0.690 0.000 2.568 45 K HA 0.602 4.923 4.320 0.002 0.000 0.273 45 K C -1.677 174.728 176.600 -0.324 0.000 0.951 45 K CA -0.827 55.233 56.287 -0.379 0.000 0.854 45 K CB 2.334 34.746 32.500 -0.147 0.000 1.424 45 K HN 0.702 nan 8.250 nan 0.000 0.427 46 G N 1.214 109.937 108.800 -0.129 0.000 2.606 46 G HA2 0.298 4.259 3.960 0.002 0.000 0.300 46 G HA3 0.298 4.259 3.960 0.002 0.000 0.300 46 G C -1.589 173.366 174.900 0.091 0.000 1.360 46 G CA -0.792 44.352 45.100 0.074 0.000 0.783 46 G HN 0.559 nan 8.290 nan 0.000 0.484 47 Q N -0.907 118.967 119.800 0.123 0.000 2.396 47 Q HA 0.522 4.863 4.340 0.002 0.000 0.221 47 Q C 0.921 176.964 176.000 0.073 0.000 1.025 47 Q CA 1.062 56.919 55.803 0.091 0.000 0.946 47 Q CB 0.996 29.788 28.738 0.090 0.000 1.224 47 Q HN 1.740 nan 8.270 nan 0.000 0.539 48 G N -0.629 108.206 108.800 0.058 0.000 2.642 48 G HA2 -0.256 3.705 3.960 0.002 0.000 0.231 48 G HA3 -0.256 3.705 3.960 0.002 0.000 0.231 48 G C -0.693 174.240 174.900 0.055 0.000 1.338 48 G CA -0.600 44.530 45.100 0.051 0.000 0.883 48 G HN 0.494 nan 8.290 nan 0.000 0.570 49 L N 0.351 121.608 121.223 0.057 0.000 2.476 49 L HA 0.360 4.701 4.340 0.002 0.000 0.255 49 L C 2.308 179.247 176.870 0.116 0.000 1.218 49 L CA -0.385 54.484 54.840 0.049 0.000 0.819 49 L CB 0.292 42.376 42.059 0.042 0.000 1.119 49 L HN 0.565 nan 8.230 nan 0.000 0.485 50 I N -0.490 120.134 120.570 0.091 0.000 2.335 50 I HA -0.243 3.928 4.170 0.002 0.000 0.251 50 I C 2.238 178.607 176.117 0.420 0.000 1.129 50 I CA 1.691 63.118 61.300 0.211 0.000 1.402 50 I CB -0.706 37.284 38.000 -0.018 0.000 1.069 50 I HN 0.920 nan 8.210 nan 0.000 0.424 51 T N -1.991 112.754 114.554 0.317 0.000 2.937 51 T HA -0.018 4.333 4.350 0.002 0.000 0.260 51 T C 1.613 176.476 174.700 0.271 0.000 1.051 51 T CA 0.522 62.834 62.100 0.354 0.000 1.141 51 T CB -0.375 68.662 68.868 0.282 0.000 0.879 51 T HN 0.365 nan 8.240 nan 0.000 0.459 52 E N 0.888 121.206 120.200 0.198 0.000 2.265 52 E HA -0.047 4.304 4.350 0.002 0.000 0.196 52 E C 2.007 178.699 176.600 0.153 0.000 0.996 52 E CA 0.755 57.243 56.400 0.147 0.000 0.832 52 E CB -0.173 29.591 29.700 0.107 0.000 0.756 52 E HN 0.359 nan 8.360 nan 0.000 0.491 53 V N 0.117 120.165 119.914 0.223 0.000 2.825 53 V HA -0.008 4.113 4.120 0.002 0.000 0.246 53 V C 0.276 176.386 176.094 0.027 0.000 1.068 53 V CA 0.766 63.148 62.300 0.137 0.000 1.088 53 V CB 0.050 31.970 31.823 0.163 0.000 0.733 53 V HN 0.041 nan 8.190 nan 0.000 0.468 54 F N 0.422 120.501 119.950 0.215 0.000 2.469 54 F HA 0.653 5.181 4.527 0.002 0.000 0.332 54 F C 0.652 176.496 175.800 0.074 0.000 1.103 54 F CA -1.123 56.968 58.000 0.153 0.000 0.979 54 F CB 1.576 40.641 39.000 0.109 0.000 1.137 54 F HN -0.152 nan 8.300 nan 0.000 0.463 55 Q N 1.536 121.422 119.800 0.143 0.000 2.506 55 Q HA -0.233 4.108 4.340 0.002 0.000 0.268 55 Q C -0.824 175.202 176.000 0.044 0.000 1.002 55 Q CA 0.567 56.408 55.803 0.064 0.000 1.052 55 Q CB -1.827 26.957 28.738 0.076 0.000 1.383 55 Q HN 0.837 nan 8.270 nan 0.000 0.537 56 N N -0.744 117.965 118.700 0.016 0.000 2.577 56 N HA 0.391 5.132 4.740 0.002 0.000 0.285 56 N C -0.229 175.235 175.510 -0.076 0.000 1.658 56 N CA 0.589 53.635 53.050 -0.005 0.000 0.865 56 N CB 1.591 40.103 38.487 0.041 0.000 1.419 56 N HN 0.323 nan 8.380 nan 0.000 0.495 57 G N 1.118 109.805 108.800 -0.188 0.000 3.162 57 G HA2 -0.110 3.851 3.960 0.002 0.000 0.599 57 G HA3 -0.110 3.851 3.960 0.002 0.000 0.599 57 G C -1.137 173.498 174.900 -0.440 0.000 1.335 57 G CA -0.842 43.953 45.100 -0.509 0.000 1.091 57 G HN -0.050 nan 8.290 nan 0.000 0.570 58 E N 1.397 121.394 120.200 -0.338 0.000 2.313 58 E HA 0.261 4.612 4.350 0.002 0.000 0.276 58 E C 1.358 177.967 176.600 0.016 0.000 1.031 58 E CA -0.770 55.559 56.400 -0.118 0.000 0.857 58 E CB 1.981 31.629 29.700 -0.086 0.000 1.040 58 E HN 0.555 nan 8.360 nan 0.000 0.408 59 L N 3.025 124.359 121.223 0.185 0.000 2.217 59 L HA -0.102 4.239 4.340 0.002 0.000 0.211 59 L C 2.016 178.942 176.870 0.093 0.000 1.107 59 L CA 1.459 56.464 54.840 0.276 0.000 0.783 59 L CB -0.299 41.781 42.059 0.035 0.000 0.919 59 L HN 0.439 nan 8.230 nan 0.000 0.442 60 S N -0.710 115.008 115.700 0.031 0.000 2.382 60 S HA -0.170 4.301 4.470 0.002 0.000 0.228 60 S C 2.020 176.633 174.600 0.021 0.000 1.027 60 S CA 1.120 59.327 58.200 0.011 0.000 0.991 60 S CB -0.194 63.002 63.200 -0.006 0.000 0.823 60 S HN 0.467 nan 8.310 nan 0.000 0.469 61 K N 0.797 121.208 120.400 0.017 0.000 2.063 61 K HA -0.032 4.289 4.320 0.002 0.000 0.208 61 K C 0.718 177.350 176.600 0.052 0.000 1.048 61 K CA 0.722 57.019 56.287 0.017 0.000 0.928 61 K CB -0.839 31.651 32.500 -0.017 0.000 0.713 61 K HN 0.288 nan 8.250 nan 0.000 0.442 62 V N 2.756 122.728 119.914 0.097 0.000 2.427 62 V HA 0.137 4.258 4.120 0.002 0.000 0.268 62 V C 0.174 176.314 176.094 0.077 0.000 1.046 62 V CA -0.216 62.155 62.300 0.117 0.000 0.970 62 V CB 0.611 32.558 31.823 0.206 0.000 1.001 62 V HN 0.155 nan 8.190 nan 0.000 0.476 63 K N 3.023 123.457 120.400 0.058 0.000 2.477 63 K HA 0.833 5.154 4.320 0.002 0.000 0.255 63 K C -0.146 176.470 176.600 0.028 0.000 0.952 63 K CA -0.069 56.240 56.287 0.037 0.000 0.826 63 K CB 2.509 35.027 32.500 0.029 0.000 1.331 63 K HN 0.857 nan 8.250 nan 0.000 0.437 64 G N 1.173 109.979 108.800 0.010 0.000 2.323 64 G HA2 0.101 4.062 3.960 0.002 0.000 0.291 64 G HA3 0.101 4.062 3.960 0.002 0.000 0.291 64 G C -1.132 173.734 174.900 -0.057 0.000 1.278 64 G CA -0.281 44.807 45.100 -0.020 0.000 0.860 64 G HN 0.590 nan 8.290 nan 0.000 0.504 65 K N -1.386 118.921 120.400 -0.154 0.000 2.481 65 K HA 0.541 4.862 4.320 0.002 0.000 0.210 65 K C 0.714 177.029 176.600 -0.475 0.000 1.161 65 K CA 0.453 56.593 56.287 -0.244 0.000 1.023 65 K CB 1.639 33.968 32.500 -0.286 0.000 0.971 65 K HN 1.049 nan 8.250 nan 0.000 0.577 66 G N 0.348 108.865 108.800 -0.471 0.000 2.620 66 G HA2 0.747 4.708 3.960 0.002 0.000 0.301 66 G HA3 0.747 4.708 3.960 0.002 0.000 0.301 66 G C -1.669 173.211 174.900 -0.033 0.000 1.347 66 G CA -0.660 44.207 45.100 -0.390 0.000 0.971 66 G HN 0.276 nan 8.290 nan 0.000 0.488 67 A N 0.362 123.246 122.820 0.106 0.000 2.606 67 A HA 0.843 5.164 4.320 0.002 0.000 0.293 67 A C -1.022 176.688 177.584 0.209 0.000 1.082 67 A CA -0.579 51.551 52.037 0.156 0.000 0.685 67 A CB 1.362 20.439 19.000 0.127 0.000 1.284 67 A HN 1.845 nan 8.150 nan 0.000 0.408 68 I N -1.531 119.160 120.570 0.201 0.000 2.730 68 I HA 0.956 5.127 4.170 0.002 0.000 0.298 68 I C -0.009 176.233 176.117 0.209 0.000 1.089 68 I CA -0.719 60.705 61.300 0.207 0.000 1.041 68 I CB 2.422 40.532 38.000 0.184 0.000 1.235 68 I HN 0.950 nan 8.210 nan 0.000 0.423 69 G N 2.726 111.670 108.800 0.240 0.000 2.672 69 G HA2 0.545 4.506 3.960 0.002 0.000 0.292 69 G HA3 0.545 4.506 3.960 0.002 0.000 0.292 69 G C -2.192 172.853 174.900 0.242 0.000 1.375 69 G CA -0.506 44.724 45.100 0.216 0.000 0.890 69 G HN 0.925 nan 8.290 nan 0.000 0.476 70 H N -0.211 118.911 119.070 0.086 0.000 2.894 70 H HA 0.594 5.151 4.556 0.002 0.000 0.367 70 H C -1.724 173.624 175.328 0.034 0.000 1.144 70 H CA -0.470 55.614 56.048 0.061 0.000 1.180 70 H CB 2.472 32.269 29.762 0.057 0.000 1.758 70 H HN 0.333 nan 8.280 nan 0.000 0.541 71 V N 5.871 125.506 119.914 -0.465 0.000 2.409 71 V HA 0.321 4.442 4.120 0.002 0.000 0.291 71 V C 0.248 176.088 176.094 -0.422 0.000 1.020 71 V CA -0.737 61.385 62.300 -0.297 0.000 0.848 71 V CB 1.486 33.173 31.823 -0.226 0.000 0.990 71 V HN 0.658 nan 8.190 nan 0.000 0.430 72 R N 4.060 124.505 120.500 -0.091 0.000 2.346 72 R HA 0.437 4.778 4.340 0.002 0.000 0.311 72 R C -1.295 175.083 176.300 0.130 0.000 0.983 72 R CA -0.486 55.676 56.100 0.103 0.000 0.880 72 R CB 1.001 31.471 30.300 0.282 0.000 1.100 72 R HN 0.658 nan 8.270 nan 0.000 0.453 73 Y N 3.332 123.645 120.300 0.022 0.000 2.310 73 Y HA 0.559 5.110 4.550 0.002 0.000 0.326 73 Y C -1.061 174.876 175.900 0.061 0.000 1.151 73 Y CA -0.300 57.830 58.100 0.049 0.000 1.195 73 Y CB 1.529 40.035 38.460 0.077 0.000 1.210 73 Y HN 0.795 nan 8.280 nan 0.000 0.483 74 A N 3.587 126.504 122.820 0.161 0.000 2.547 74 A HA 0.616 4.937 4.320 0.002 0.000 0.297 74 A C -0.563 177.080 177.584 0.098 0.000 1.056 74 A CA -0.396 51.768 52.037 0.213 0.000 0.688 74 A CB 0.638 19.712 19.000 0.124 0.000 1.282 74 A HN 0.797 nan 8.150 nan 0.000 0.400 81 Y N 0.774 121.080 120.300 0.011 0.000 2.395 81 Y HA -0.013 4.539 4.550 0.002 0.000 0.293 81 Y C 2.634 178.532 175.900 -0.004 0.000 1.123 81 Y CA 2.159 60.259 58.100 0.001 0.000 1.227 81 Y CB 0.336 38.793 38.460 -0.004 0.000 1.012 81 Y HN 0.603 nan 8.280 nan 0.000 0.552 82 E N -0.174 120.059 120.200 0.054 0.000 2.267 82 E HA -0.238 4.113 4.350 0.002 0.000 0.197 82 E C 0.631 177.159 176.600 -0.119 0.000 0.998 82 E CA 1.414 57.786 56.400 -0.046 0.000 0.830 82 E CB -0.544 29.185 29.700 0.050 0.000 0.751 82 E HN 0.568 nan 8.360 nan 0.000 0.491 83 N N 0.713 119.362 118.700 -0.086 0.000 2.299 83 N HA 0.069 4.810 4.740 0.002 0.000 0.187 83 N C -0.084 175.367 175.510 -0.098 0.000 1.099 83 N CA 0.056 53.069 53.050 -0.062 0.000 0.867 83 N CB 1.045 39.533 38.487 0.001 0.000 0.974 83 N HN -0.018 nan 8.380 nan 0.000 0.477 84 V N 2.546 122.359 119.914 -0.169 0.000 2.508 84 V HA 0.056 4.177 4.120 0.002 0.000 0.281 84 V C 0.498 176.470 176.094 -0.204 0.000 1.041 84 V CA 0.028 62.242 62.300 -0.143 0.000 1.016 84 V CB 0.930 32.654 31.823 -0.166 0.000 0.984 84 V HN 0.127 nan 8.190 nan 0.000 0.478 85 Q N 5.798 125.498 119.800 -0.167 0.000 2.194 85 Q HA 0.441 4.782 4.340 0.002 0.000 0.245 85 Q C -2.484 173.487 176.000 -0.048 0.000 0.993 85 Q CA -1.986 53.673 55.803 -0.241 0.000 0.930 85 Q CB 0.951 29.325 28.738 -0.607 0.000 1.238 85 Q HN 0.451 nan 8.270 nan 0.000 0.486 86 P HA -0.044 nan 4.420 nan 0.000 0.268 86 P C -0.920 176.294 177.300 -0.143 0.000 1.208 86 P CA 0.341 63.407 63.100 -0.057 0.000 0.777 86 P CB 0.412 32.132 31.700 0.032 0.000 0.875 87 L N 2.332 123.460 121.223 -0.159 0.000 2.305 87 L HA 0.387 4.728 4.340 0.002 0.000 0.281 87 L C 0.177 176.823 176.870 -0.373 0.000 1.085 87 L CA -0.644 54.008 54.840 -0.313 0.000 0.813 87 L CB 0.515 42.420 42.059 -0.258 0.000 1.157 87 L HN 0.269 nan 8.230 nan 0.000 0.436 88 L N 3.885 124.786 121.223 -0.537 0.000 2.365 88 L HA 0.648 4.989 4.340 0.002 0.000 0.273 88 L C -1.336 175.176 176.870 -0.597 0.000 1.000 88 L CA 0.028 54.651 54.840 -0.363 0.000 0.819 88 L CB 1.567 43.532 42.059 -0.155 0.000 1.284 88 L HN 0.205 nan 8.230 nan 0.000 0.418 89 F N 3.831 123.788 119.950 0.012 0.000 2.547 89 F HA 0.675 5.203 4.527 0.002 0.000 0.316 89 F C 0.136 175.942 175.800 0.011 0.000 1.121 89 F CA -0.604 57.401 58.000 0.010 0.000 0.911 89 F CB 1.876 40.878 39.000 0.002 0.000 1.179 89 F HN 0.339 nan 8.300 nan 0.000 0.443 90 R N 0.928 121.556 120.500 0.213 0.000 2.873 90 R HA 0.863 5.204 4.340 0.002 0.000 0.264 90 R C -0.825 175.533 176.300 0.096 0.000 1.026 90 R CA -1.040 55.133 56.100 0.123 0.000 1.002 90 R CB 2.312 32.661 30.300 0.082 0.000 1.174 90 R HN 0.736 nan 8.270 nan 0.000 0.488 91 S N -0.382 115.353 115.700 0.058 0.000 2.579 91 S HA 0.127 4.598 4.470 0.002 0.000 0.272 91 S C 0.402 175.016 174.600 0.023 0.000 1.141 91 S CA -0.864 57.355 58.200 0.032 0.000 0.843 91 S CB 2.104 65.311 63.200 0.012 0.000 1.122 91 S HN 0.501 nan 8.310 nan 0.000 0.468 92 Q N 1.968 121.776 119.800 0.014 0.000 2.061 92 Q HA -0.049 4.292 4.340 0.002 0.000 0.204 92 Q C 0.747 176.753 176.000 0.010 0.000 0.984 92 Q CA 1.859 57.669 55.803 0.011 0.000 0.846 92 Q CB -0.496 28.246 28.738 0.006 0.000 0.902 92 Q HN 0.821 nan 8.270 nan 0.000 0.421 93 N N -0.651 118.051 118.700 0.004 0.000 2.239 93 N HA 0.058 4.799 4.740 0.002 0.000 0.208 93 N C 0.396 175.904 175.510 -0.003 0.000 1.200 93 N CA 0.071 53.122 53.050 0.002 0.000 0.895 93 N CB 0.401 38.888 38.487 -0.001 0.000 1.085 93 N HN 0.231 nan 8.380 nan 0.000 0.500 94 N N 0.943 119.638 118.700 -0.008 0.000 2.200 94 N HA 0.170 4.911 4.740 0.002 0.000 0.224 94 N C 1.070 176.574 175.510 -0.010 0.000 1.179 94 N CA 0.408 53.445 53.050 -0.021 0.000 0.877 94 N CB 1.925 40.390 38.487 -0.036 0.000 1.072 94 N HN 0.181 nan 8.380 nan 0.000 0.519 95 G N 1.080 109.885 108.800 0.009 0.000 2.601 95 G HA2 -0.259 3.702 3.960 0.002 0.000 0.261 95 G HA3 -0.259 3.702 3.960 0.002 0.000 0.261 95 G C -0.624 174.299 174.900 0.037 0.000 1.289 95 G CA -0.141 44.973 45.100 0.024 0.000 0.920 95 G HN 0.286 nan 8.290 nan 0.000 0.571 96 S N -1.096 114.635 115.700 0.050 0.000 2.600 96 S HA 0.771 5.242 4.470 0.002 0.000 0.300 96 S C -0.789 173.861 174.600 0.083 0.000 1.087 96 S CA -0.326 57.921 58.200 0.078 0.000 0.965 96 S CB 1.980 65.229 63.200 0.082 0.000 1.089 96 S HN 1.299 nan 8.310 nan 0.000 0.496 97 L N 1.875 123.177 121.223 0.131 0.000 2.476 97 L HA 0.789 5.130 4.340 0.002 0.000 0.269 97 L C -0.936 176.047 176.870 0.189 0.000 0.965 97 L CA -0.125 54.798 54.840 0.139 0.000 0.845 97 L CB 1.312 43.443 42.059 0.120 0.000 1.259 97 L HN 0.808 nan 8.230 nan 0.000 0.403 98 A N 5.586 128.480 122.820 0.125 0.000 2.337 98 A HA 0.943 5.264 4.320 0.002 0.000 0.329 98 A C -1.497 176.151 177.584 0.106 0.000 1.146 98 A CA -0.478 51.616 52.037 0.095 0.000 0.800 98 A CB 1.082 20.126 19.000 0.074 0.000 1.220 98 A HN 0.650 nan 8.150 nan 0.000 0.472 99 L N 0.978 122.263 121.223 0.104 0.000 2.422 99 L HA 0.822 5.163 4.340 0.002 0.000 0.264 99 L C -0.068 176.882 176.870 0.133 0.000 0.984 99 L CA -0.508 54.409 54.840 0.128 0.000 0.819 99 L CB 2.365 44.500 42.059 0.126 0.000 1.330 99 L HN 0.844 nan 8.230 nan 0.000 0.410 100 A N 0.914 123.862 122.820 0.215 0.000 2.422 100 A HA 0.676 4.997 4.320 0.002 0.000 0.302 100 A C -1.751 176.046 177.584 0.356 0.000 1.041 100 A CA -0.430 51.724 52.037 0.195 0.000 0.708 100 A CB 1.455 20.576 19.000 0.202 0.000 1.257 100 A HN 0.869 nan 8.150 nan 0.000 0.414 101 H N 2.234 121.376 119.070 0.121 0.000 2.572 101 H HA 0.557 5.114 4.556 0.002 0.000 0.359 101 H C -1.305 174.041 175.328 0.029 0.000 1.134 101 H CA -0.586 55.433 56.048 -0.048 0.000 1.187 101 H CB 1.505 31.237 29.762 -0.050 0.000 1.597 101 H HN 0.789 nan 8.280 nan 0.000 0.524 102 N N 3.665 122.149 118.700 -0.359 0.000 2.461 102 N HA 0.456 5.197 4.740 0.002 0.000 0.284 102 N C -0.763 174.390 175.510 -0.596 0.000 1.049 102 N CA 0.220 53.023 53.050 -0.410 0.000 0.889 102 N CB 1.903 40.293 38.487 -0.160 0.000 1.365 102 N HN 1.005 nan 8.380 nan 0.000 0.499 103 G N 2.234 110.640 108.800 -0.658 0.000 2.260 103 G HA2 0.005 3.966 3.960 0.002 0.000 0.250 103 G HA3 0.005 3.966 3.960 0.002 0.000 0.250 103 G C -1.913 172.880 174.900 -0.179 0.000 1.340 103 G CA -0.846 44.067 45.100 -0.312 0.000 1.056 103 G HN 0.751 nan 8.290 nan 0.000 0.471 104 N N -1.060 117.754 118.700 0.190 0.000 2.516 104 N HA 0.525 5.266 4.740 0.002 0.000 0.268 104 N C -1.159 174.541 175.510 0.316 0.000 1.096 104 N CA -0.652 52.555 53.050 0.262 0.000 0.954 104 N CB 1.516 40.073 38.487 0.117 0.000 1.676 104 N HN 0.606 nan 8.380 nan 0.000 0.490 105 L N 3.424 124.805 121.223 0.264 0.000 2.255 105 L HA 0.382 4.723 4.340 0.002 0.000 0.289 105 L C 1.145 178.100 176.870 0.141 0.000 1.046 105 L CA -0.587 54.375 54.840 0.202 0.000 0.816 105 L CB 1.398 43.523 42.059 0.110 0.000 1.197 105 L HN 0.498 nan 8.230 nan 0.000 0.427 106 V N 3.882 123.887 119.914 0.152 0.000 3.305 106 V HA -0.117 4.004 4.120 0.002 0.000 0.269 106 V C 1.517 177.694 176.094 0.139 0.000 1.157 106 V CA 1.559 63.898 62.300 0.065 0.000 1.157 106 V CB -0.496 31.314 31.823 -0.023 0.000 0.772 106 V HN 1.026 nan 8.190 nan 0.000 0.498 107 N N -0.467 118.342 118.700 0.180 0.000 2.177 107 N HA 0.213 4.954 4.740 0.002 0.000 0.218 107 N C 1.324 176.847 175.510 0.021 0.000 1.182 107 N CA 0.652 53.784 53.050 0.138 0.000 0.882 107 N CB 0.326 38.885 38.487 0.120 0.000 1.052 107 N HN 0.235 nan 8.380 nan 0.000 0.519 108 A N 1.111 123.939 122.820 0.013 0.000 1.927 108 A HA -0.197 4.124 4.320 0.002 0.000 0.220 108 A C 2.118 179.648 177.584 -0.091 0.000 1.185 108 A CA 2.392 54.402 52.037 -0.045 0.000 0.639 108 A CB -1.403 17.573 19.000 -0.039 0.000 0.820 108 A HN 0.392 nan 8.150 nan 0.000 0.451 109 T N -0.249 114.261 114.554 -0.072 0.000 2.622 109 T HA -0.257 4.094 4.350 0.002 0.000 0.266 109 T C 2.021 176.671 174.700 -0.084 0.000 1.047 109 T CA 1.719 63.767 62.100 -0.086 0.000 1.159 109 T CB -0.395 68.437 68.868 -0.060 0.000 0.863 109 T HN 0.624 nan 8.240 nan 0.000 0.422 110 Q N 0.274 120.029 119.800 -0.075 0.000 1.978 110 Q HA -0.177 4.164 4.340 0.002 0.000 0.211 110 Q C 2.401 178.361 176.000 -0.068 0.000 1.013 110 Q CA 1.818 57.569 55.803 -0.086 0.000 0.869 110 Q CB -0.511 28.148 28.738 -0.132 0.000 0.953 110 Q HN 0.405 nan 8.270 nan 0.000 0.415 111 L N 0.532 121.716 121.223 -0.065 0.000 2.083 111 L HA -0.218 4.123 4.340 0.002 0.000 0.209 111 L C 2.290 179.155 176.870 -0.008 0.000 1.083 111 L CA 1.498 56.318 54.840 -0.034 0.000 0.752 111 L CB -0.333 41.707 42.059 -0.031 0.000 0.899 111 L HN 0.106 nan 8.230 nan 0.000 0.433 112 K N -0.531 119.809 120.400 -0.100 0.000 2.026 112 K HA -0.213 4.108 4.320 0.002 0.000 0.208 112 K C 2.216 178.834 176.600 0.031 0.000 1.048 112 K CA 1.590 57.767 56.287 -0.184 0.000 0.929 112 K CB -0.187 32.037 32.500 -0.460 0.000 0.713 112 K HN 0.393 nan 8.250 nan 0.000 0.439 113 Q N 0.645 120.440 119.800 -0.010 0.000 2.061 113 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 113 Q C 2.218 178.246 176.000 0.046 0.000 0.984 113 Q CA 1.670 57.487 55.803 0.024 0.000 0.846 113 Q CB -0.111 28.622 28.738 -0.008 0.000 0.902 113 Q HN 0.372 nan 8.270 nan 0.000 0.421 114 Q N 0.393 120.210 119.800 0.029 0.000 2.061 114 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 114 Q C 2.137 178.172 176.000 0.059 0.000 0.984 114 Q CA 1.199 57.019 55.803 0.027 0.000 0.846 114 Q CB -0.191 28.550 28.738 0.006 0.000 0.902 114 Q HN 0.367 nan 8.270 nan 0.000 0.421 115 L N 0.382 121.680 121.223 0.124 0.000 2.201 115 L HA -0.156 4.185 4.340 0.002 0.000 0.212 115 L C 2.167 179.124 176.870 0.145 0.000 1.105 115 L CA 0.930 55.864 54.840 0.157 0.000 0.775 115 L CB -0.118 42.143 42.059 0.338 0.000 0.913 115 L HN 0.242 nan 8.230 nan 0.000 0.440 116 E N -0.329 119.999 120.200 0.213 0.000 2.112 116 E HA -0.133 4.218 4.350 0.002 0.000 0.190 116 E C 1.738 178.378 176.600 0.066 0.000 0.979 116 E CA 0.531 57.032 56.400 0.167 0.000 0.814 116 E CB 0.151 29.975 29.700 0.206 0.000 0.762 116 E HN 0.440 nan 8.360 nan 0.000 0.460 117 N N 0.922 119.652 118.700 0.050 0.000 2.309 117 N HA -0.128 4.613 4.740 0.002 0.000 0.182 117 N C 1.230 176.740 175.510 0.000 0.000 1.018 117 N CA 0.875 53.937 53.050 0.019 0.000 0.876 117 N CB -0.004 38.491 38.487 0.012 0.000 0.972 117 N HN 0.266 nan 8.380 nan 0.000 0.434 118 Q N -0.672 119.125 119.800 -0.004 0.000 2.444 118 Q HA 0.208 4.549 4.340 0.002 0.000 0.206 118 Q C 0.524 176.490 176.000 -0.056 0.000 0.948 118 Q CA 0.434 56.218 55.803 -0.031 0.000 0.946 118 Q CB 0.452 29.167 28.738 -0.038 0.000 1.027 118 Q HN 0.395 nan 8.270 nan 0.000 0.513 119 G N 0.464 109.233 108.800 -0.052 0.000 2.138 119 G HA2 -0.202 3.759 3.960 0.002 0.000 0.193 119 G HA3 -0.202 3.759 3.960 0.002 0.000 0.193 119 G C -0.049 174.767 174.900 -0.141 0.000 0.998 119 G CA -0.153 44.901 45.100 -0.076 0.000 0.668 119 G HN 0.210 nan 8.290 nan 0.000 0.516 120 S N 0.403 115.994 115.700 -0.182 0.000 2.545 120 S HA 0.611 5.082 4.470 0.002 0.000 0.275 120 S C 0.793 175.234 174.600 -0.265 0.000 1.299 120 S CA -0.266 57.703 58.200 -0.386 0.000 1.048 120 S CB 0.744 63.598 63.200 -0.576 0.000 0.938 120 S HN 0.335 nan 8.310 nan 0.000 0.496 121 I N 3.581 123.985 120.570 -0.276 0.000 2.353 121 I HA 0.322 4.493 4.170 0.002 0.000 0.293 121 I C -0.913 175.129 176.117 -0.126 0.000 0.992 121 I CA -0.307 60.930 61.300 -0.104 0.000 1.268 121 I CB 0.813 38.789 38.000 -0.040 0.000 1.387 121 I HN 0.462 nan 8.210 nan 0.000 0.478 122 F N 4.553 124.589 119.950 0.143 0.000 2.427 122 F HA 0.329 4.857 4.527 0.001 0.000 0.346 122 F C 1.225 177.065 175.800 0.068 0.000 1.120 122 F CA -0.289 57.770 58.000 0.098 0.000 1.033 122 F CB 1.444 40.469 39.000 0.041 0.000 1.126 122 F HN 0.449 nan 8.300 nan 0.000 0.462 123 Q N 0.605 120.547 119.800 0.237 0.000 2.378 123 Q HA 0.101 4.442 4.340 0.002 0.000 0.229 123 Q C 0.770 176.848 176.000 0.130 0.000 0.882 123 Q CA 0.300 56.198 55.803 0.159 0.000 0.936 123 Q CB 0.892 29.714 28.738 0.140 0.000 1.092 123 Q HN 0.760 nan 8.270 nan 0.000 0.535 124 T N -3.236 111.402 114.554 0.141 0.000 2.919 124 T HA 0.349 4.700 4.350 0.002 0.000 0.282 124 T C 0.590 175.334 174.700 0.074 0.000 1.020 124 T CA -0.632 61.520 62.100 0.085 0.000 0.994 124 T CB 1.816 70.718 68.868 0.056 0.000 1.180 124 T HN -0.186 nan 8.240 nan 0.000 0.566 125 S N 0.171 115.894 115.700 0.038 0.000 2.540 125 S HA 0.291 4.762 4.470 0.002 0.000 0.218 125 S C 0.798 175.398 174.600 0.000 0.000 0.977 125 S CA -0.199 58.007 58.200 0.009 0.000 0.918 125 S CB -0.612 62.597 63.200 0.016 0.000 0.806 125 S HN 0.957 nan 8.310 nan 0.000 0.496 126 S N 0.813 116.526 115.700 0.022 0.000 2.584 126 S HA 0.261 4.732 4.470 0.002 0.000 0.273 126 S C 0.520 175.142 174.600 0.038 0.000 1.311 126 S CA -0.548 57.678 58.200 0.044 0.000 1.034 126 S CB 0.829 64.059 63.200 0.050 0.000 0.939 126 S HN 0.127 nan 8.310 nan 0.000 0.513 127 D N 2.465 122.917 120.400 0.087 0.000 2.149 127 D HA -0.077 4.564 4.640 0.002 0.000 0.198 127 D C 1.845 178.189 176.300 0.074 0.000 0.990 127 D CA 1.689 55.730 54.000 0.068 0.000 0.839 127 D CB -0.954 39.925 40.800 0.132 0.000 0.948 127 D HN 0.738 nan 8.370 nan 0.000 0.460 128 T N 0.605 115.256 114.554 0.161 0.000 2.778 128 T HA -0.199 4.152 4.350 0.002 0.000 0.269 128 T C 1.731 176.487 174.700 0.093 0.000 1.050 128 T CA 1.269 63.482 62.100 0.188 0.000 1.137 128 T CB -0.081 68.903 68.868 0.193 0.000 0.860 128 T HN 0.306 nan 8.240 nan 0.000 0.468 129 E N 0.180 120.434 120.200 0.091 0.000 2.107 129 E HA -0.080 4.271 4.350 0.002 0.000 0.191 129 E C 2.280 178.858 176.600 -0.037 0.000 0.982 129 E CA 0.593 57.037 56.400 0.073 0.000 0.809 129 E CB 0.021 29.797 29.700 0.128 0.000 0.756 129 E HN 0.271 nan 8.360 nan 0.000 0.459 130 V N 1.671 121.609 119.914 0.041 0.000 2.282 130 V HA -0.289 3.832 4.120 0.002 0.000 0.249 130 V C 2.498 178.579 176.094 -0.022 0.000 1.057 130 V CA 1.687 64.032 62.300 0.075 0.000 1.032 130 V CB -0.558 31.246 31.823 -0.031 0.000 0.645 130 V HN 0.332 nan 8.190 nan 0.000 0.447 131 L N 0.878 122.018 121.223 -0.138 0.000 2.042 131 L HA -0.129 4.212 4.340 0.002 0.000 0.210 131 L C 2.433 179.169 176.870 -0.224 0.000 1.076 131 L CA 2.395 57.061 54.840 -0.291 0.000 0.749 131 L CB -0.989 40.708 42.059 -0.604 0.000 0.893 131 L HN 0.230 nan 8.230 nan 0.000 0.432 132 A N -1.408 121.310 122.820 -0.170 0.000 1.908 132 A HA -0.260 4.061 4.320 0.002 0.000 0.218 132 A C 2.213 179.710 177.584 -0.144 0.000 1.181 132 A CA 1.955 53.862 52.037 -0.217 0.000 0.627 132 A CB -1.065 17.725 19.000 -0.349 0.000 0.818 132 A HN 0.732 nan 8.150 nan 0.000 0.445 133 H N -0.541 118.389 119.070 -0.232 0.000 2.326 133 H HA -0.011 4.546 4.556 0.001 0.000 0.301 133 H C 2.052 177.284 175.328 -0.160 0.000 1.081 133 H CA 1.119 57.034 56.048 -0.221 0.000 1.334 133 H CB -0.123 29.533 29.762 -0.177 0.000 1.385 133 H HN 0.372 nan 8.280 nan 0.000 0.504 134 L N 0.496 121.723 121.223 0.007 0.000 2.042 134 L HA -0.222 4.119 4.340 0.002 0.000 0.210 134 L C 2.428 179.237 176.870 -0.101 0.000 1.076 134 L CA 1.135 55.941 54.840 -0.058 0.000 0.749 134 L CB -0.457 41.546 42.059 -0.092 0.000 0.893 134 L HN 0.291 nan 8.230 nan 0.000 0.432 135 I N -0.069 120.417 120.570 -0.140 0.000 2.226 135 I HA -0.298 3.873 4.170 0.002 0.000 0.245 135 I C 2.717 178.757 176.117 -0.128 0.000 1.100 135 I CA 1.245 62.453 61.300 -0.153 0.000 1.374 135 I CB -0.195 37.695 38.000 -0.183 0.000 1.057 135 I HN 0.200 nan 8.210 nan 0.000 0.413 136 K N 1.846 122.160 120.400 -0.144 0.000 1.984 136 K HA -0.084 4.237 4.320 0.002 0.000 0.209 136 K C 1.253 177.781 176.600 -0.121 0.000 1.046 136 K CA 1.440 57.637 56.287 -0.150 0.000 0.934 136 K CB -0.170 32.205 32.500 -0.208 0.000 0.717 136 K HN 0.106 nan 8.250 nan 0.000 0.438 137 R N 0.898 121.321 120.500 -0.128 0.000 4.902 137 R HA 0.108 4.449 4.340 0.002 0.000 0.201 137 R C -0.348 175.919 176.300 -0.055 0.000 2.020 137 R CA -0.046 55.995 56.100 -0.098 0.000 1.674 137 R CB -0.320 29.912 30.300 -0.113 0.000 1.349 137 R HN 0.044 nan 8.270 nan 0.000 0.813 138 S N -1.386 114.293 115.700 -0.034 0.000 2.542 138 S HA 0.439 4.910 4.470 0.002 0.000 0.293 138 S C 1.231 175.864 174.600 0.055 0.000 1.089 138 S CA -0.702 57.513 58.200 0.024 0.000 0.961 138 S CB 1.774 64.985 63.200 0.018 0.000 1.062 138 S HN 0.329 nan 8.310 nan 0.000 0.483 139 G N 1.933 110.784 108.800 0.084 0.000 2.408 139 G HA2 0.019 3.980 3.960 0.002 0.000 0.217 139 G HA3 0.019 3.980 3.960 0.002 0.000 0.217 139 G C 0.302 175.228 174.900 0.043 0.000 1.150 139 G CA 0.671 45.776 45.100 0.008 0.000 0.776 139 G HN 0.809 nan 8.290 nan 0.000 0.542 140 H N -1.473 117.599 119.070 0.004 0.000 2.822 140 H HA 0.236 4.793 4.556 0.001 0.000 0.373 140 H C 0.855 176.227 175.328 0.074 0.000 1.223 140 H CA -0.600 55.473 56.048 0.041 0.000 1.436 140 H CB 0.431 30.204 29.762 0.019 0.000 1.439 140 H HN 0.009 nan 8.280 nan 0.000 0.618 141 F N 0.807 120.813 119.950 0.094 0.000 2.084 141 F HA -0.102 4.426 4.527 0.001 0.000 0.296 141 F C 1.079 176.896 175.800 0.028 0.000 1.111 141 F CA 1.355 59.377 58.000 0.036 0.000 1.224 141 F CB -0.280 38.732 39.000 0.019 0.000 0.991 141 F HN 0.606 nan 8.300 nan 0.000 0.471 142 T N -1.070 113.420 114.554 -0.107 0.000 2.934 142 T HA 0.309 4.660 4.350 0.002 0.000 0.283 142 T C 0.956 175.565 174.700 -0.152 0.000 1.005 142 T CA -0.397 61.565 62.100 -0.229 0.000 1.041 142 T CB 1.550 70.351 68.868 -0.111 0.000 1.042 142 T HN 0.191 nan 8.240 nan 0.000 0.505 143 L N 1.343 122.462 121.223 -0.174 0.000 2.017 143 L HA 0.057 4.398 4.340 0.002 0.000 0.208 143 L C 2.657 179.438 176.870 -0.148 0.000 1.073 143 L CA 1.950 56.699 54.840 -0.151 0.000 0.745 143 L CB -1.106 40.867 42.059 -0.143 0.000 0.894 143 L HN 0.955 nan 8.230 nan 0.000 0.432 144 K N -0.752 119.570 120.400 -0.130 0.000 2.077 144 K HA -0.262 4.059 4.320 0.002 0.000 0.213 144 K C 1.710 178.226 176.600 -0.140 0.000 1.051 144 K CA 2.206 58.422 56.287 -0.118 0.000 0.929 144 K CB -0.276 32.173 32.500 -0.085 0.000 0.715 144 K HN 0.462 nan 8.250 nan 0.000 0.451 145 D N 0.206 120.520 120.400 -0.142 0.000 2.137 145 D HA -0.104 4.537 4.640 0.002 0.000 0.202 145 D C 2.126 178.169 176.300 -0.430 0.000 0.970 145 D CA 0.939 54.798 54.000 -0.234 0.000 0.837 145 D CB -0.094 40.641 40.800 -0.109 0.000 0.981 145 D HN 0.375 nan 8.370 nan 0.000 0.475 146 Q N 0.396 120.023 119.800 -0.290 0.000 2.077 146 Q HA -0.144 4.197 4.340 0.002 0.000 0.206 146 Q C 2.411 178.255 176.000 -0.260 0.000 0.989 146 Q CA 1.031 56.684 55.803 -0.249 0.000 0.853 146 Q CB -0.040 28.613 28.738 -0.141 0.000 0.907 146 Q HN 0.328 nan 8.270 nan 0.000 0.418 147 I N 0.618 121.040 120.570 -0.248 0.000 2.142 147 I HA -0.313 3.858 4.170 0.002 0.000 0.240 147 I C 2.181 178.112 176.117 -0.310 0.000 1.078 147 I CA 1.323 62.455 61.300 -0.281 0.000 1.343 147 I CB -0.235 37.611 38.000 -0.256 0.000 1.046 147 I HN 0.127 nan 8.210 nan 0.000 0.405 148 K N 0.509 120.751 120.400 -0.263 0.000 2.044 148 K HA -0.271 4.050 4.320 0.002 0.000 0.210 148 K C 1.952 178.435 176.600 -0.194 0.000 1.049 148 K CA 2.030 58.191 56.287 -0.209 0.000 0.927 148 K CB -0.561 31.880 32.500 -0.099 0.000 0.713 148 K HN 0.447 nan 8.250 nan 0.000 0.443 149 N N 0.511 119.057 118.700 -0.256 0.000 2.084 149 N HA -0.144 4.597 4.740 0.002 0.000 0.190 149 N C 1.548 176.973 175.510 -0.143 0.000 1.030 149 N CA 1.468 54.404 53.050 -0.191 0.000 0.849 149 N CB 0.075 38.371 38.487 -0.317 0.000 1.012 149 N HN 0.012 nan 8.380 nan 0.000 0.423 150 S N 1.149 116.728 115.700 -0.201 0.000 2.382 150 S HA -0.024 4.447 4.470 0.002 0.000 0.228 150 S C 2.088 176.543 174.600 -0.242 0.000 1.027 150 S CA 0.622 58.701 58.200 -0.202 0.000 0.991 150 S CB -0.214 62.839 63.200 -0.245 0.000 0.823 150 S HN 0.297 nan 8.310 nan 0.000 0.469 151 L N 1.838 122.868 121.223 -0.323 0.000 2.046 151 L HA -0.120 4.221 4.340 0.002 0.000 0.208 151 L C 2.635 179.426 176.870 -0.133 0.000 1.077 151 L CA 1.460 56.056 54.840 -0.406 0.000 0.747 151 L CB -0.810 40.785 42.059 -0.774 0.000 0.896 151 L HN 0.418 nan 8.230 nan 0.000 0.432 152 S N -0.886 114.803 115.700 -0.017 0.000 2.537 152 S HA -0.113 4.358 4.470 0.002 0.000 0.240 152 S C 1.689 176.339 174.600 0.082 0.000 0.981 152 S CA 0.845 59.123 58.200 0.129 0.000 0.948 152 S CB -0.289 62.984 63.200 0.122 0.000 0.759 152 S HN 0.422 nan 8.310 nan 0.000 0.531 153 M N 0.622 120.226 119.600 0.007 0.000 2.465 153 M HA 0.327 4.808 4.480 0.002 0.000 0.249 153 M C -0.129 176.179 176.300 0.012 0.000 1.130 153 M CA 0.168 55.471 55.300 0.005 0.000 1.067 153 M CB -0.150 32.433 32.600 -0.028 0.000 1.394 153 M HN 0.223 nan 8.290 nan 0.000 0.483 154 L N 2.001 123.218 121.223 -0.009 0.000 2.380 154 L HA 0.238 4.579 4.340 0.002 0.000 0.273 154 L C 0.189 177.179 176.870 0.200 0.000 1.138 154 L CA -0.156 54.688 54.840 0.007 0.000 0.832 154 L CB 0.167 42.071 42.059 -0.258 0.000 1.124 154 L HN 0.016 nan 8.230 nan 0.000 0.454 155 K N 2.747 123.288 120.400 0.235 0.000 2.323 155 K HA 0.789 5.110 4.320 0.002 0.000 0.259 155 K C 0.105 176.907 176.600 0.336 0.000 0.947 155 K CA -0.284 56.192 56.287 0.315 0.000 0.819 155 K CB 2.130 34.854 32.500 0.374 0.000 1.109 155 K HN 0.878 nan 8.250 nan 0.000 0.429 156 G N 1.044 110.070 108.800 0.375 0.000 2.250 156 G HA2 0.173 4.134 3.960 0.002 0.000 0.252 156 G HA3 0.173 4.134 3.960 0.002 0.000 0.252 156 G C -1.640 173.479 174.900 0.366 0.000 1.325 156 G CA -0.393 44.957 45.100 0.417 0.000 1.091 156 G HN 0.635 nan 8.290 nan 0.000 0.476 157 A N -0.149 122.912 122.820 0.400 0.000 2.290 157 A HA 0.902 5.223 4.320 0.002 0.000 0.310 157 A C -0.672 177.099 177.584 0.313 0.000 1.202 157 A CA 0.206 52.349 52.037 0.175 0.000 0.837 157 A CB 0.306 19.401 19.000 0.159 0.000 1.139 157 A HN 2.170 nan 8.150 nan 0.000 0.509 158 Y N -0.603 119.753 120.300 0.093 0.000 2.333 158 Y HA 0.661 5.212 4.550 0.001 0.000 0.319 158 Y C -0.524 175.314 175.900 -0.103 0.000 1.200 158 Y CA -1.025 57.069 58.100 -0.011 0.000 1.084 158 Y CB 0.573 38.900 38.460 -0.222 0.000 1.268 158 Y HN 0.872 nan 8.280 nan 0.000 0.422 159 A N 4.126 126.927 122.820 -0.032 0.000 2.318 159 A HA 0.855 5.176 4.320 0.002 0.000 0.324 159 A C -1.929 175.641 177.584 -0.024 0.000 1.170 159 A CA -0.558 51.491 52.037 0.020 0.000 0.810 159 A CB 0.564 19.565 19.000 0.001 0.000 1.198 159 A HN 0.583 nan 8.150 nan 0.000 0.484 160 F N 1.500 121.606 119.950 0.261 0.000 2.529 160 F HA 0.542 5.070 4.527 0.001 0.000 0.320 160 F C -0.226 175.650 175.800 0.127 0.000 1.118 160 F CA -0.631 57.485 58.000 0.194 0.000 0.915 160 F CB 2.075 41.144 39.000 0.115 0.000 1.161 160 F HN 0.394 nan 8.300 nan 0.000 0.445 161 L N 5.244 126.671 121.223 0.339 0.000 2.296 161 L HA 0.641 4.982 4.340 0.002 0.000 0.286 161 L C -0.843 176.141 176.870 0.190 0.000 1.023 161 L CA -0.500 54.471 54.840 0.219 0.000 0.812 161 L CB 1.627 43.797 42.059 0.186 0.000 1.223 161 L HN 0.485 nan 8.230 nan 0.000 0.421 162 I N 4.642 125.281 120.570 0.115 0.000 2.582 162 I HA 0.583 4.754 4.170 0.002 0.000 0.292 162 I C -0.403 175.746 176.117 0.054 0.000 1.066 162 I CA -0.442 60.897 61.300 0.064 0.000 1.053 162 I CB 2.155 40.146 38.000 -0.015 0.000 1.241 162 I HN 0.626 nan 8.210 nan 0.000 0.421 163 M N 4.056 123.701 119.600 0.075 0.000 2.603 163 M HA 0.740 5.221 4.480 0.002 0.000 0.275 163 M C -1.138 175.218 176.300 0.093 0.000 1.226 163 M CA -0.298 55.051 55.300 0.082 0.000 0.870 163 M CB 2.539 35.243 32.600 0.173 0.000 1.716 163 M HN 0.570 nan 8.290 nan 0.000 0.482 164 T N -1.908 112.696 114.554 0.083 0.000 2.773 164 T HA 0.541 4.892 4.350 0.002 0.000 0.278 164 T C 0.459 175.249 174.700 0.149 0.000 1.011 164 T CA -0.342 61.806 62.100 0.081 0.000 1.014 164 T CB 1.337 70.216 68.868 0.018 0.000 1.293 164 T HN 0.780 nan 8.240 nan 0.000 0.554 165 E N 0.514 120.792 120.200 0.129 0.000 2.171 165 E HA -0.079 4.272 4.350 0.002 0.000 0.197 165 E C 1.927 178.681 176.600 0.256 0.000 0.997 165 E CA 2.338 58.839 56.400 0.168 0.000 0.810 165 E CB -0.358 29.406 29.700 0.107 0.000 0.738 165 E HN 0.866 nan 8.360 nan 0.000 0.467 166 T N -3.744 110.907 114.554 0.162 0.000 2.959 166 T HA 0.276 4.627 4.350 0.002 0.000 0.254 166 T C 0.464 175.066 174.700 -0.164 0.000 1.003 166 T CA -0.339 61.837 62.100 0.125 0.000 0.950 166 T CB 0.559 69.450 68.868 0.039 0.000 1.090 166 T HN -0.074 nan 8.240 nan 0.000 0.503 167 E N 0.096 120.060 120.200 -0.393 0.000 2.449 167 E HA 0.612 4.963 4.350 0.002 0.000 0.278 167 E C -1.729 174.452 176.600 -0.699 0.000 0.992 167 E CA -0.896 55.017 56.400 -0.813 0.000 0.807 167 E CB 2.606 32.050 29.700 -0.427 0.000 1.350 167 E HN 0.180 nan 8.360 nan 0.000 0.462 168 M N 2.114 121.289 119.600 -0.709 0.000 2.395 168 M HA 0.563 5.044 4.480 0.002 0.000 0.307 168 M C -1.973 174.207 176.300 -0.200 0.000 1.091 168 M CA -0.516 54.633 55.300 -0.252 0.000 0.919 168 M CB 1.222 33.810 32.600 -0.020 0.000 1.662 168 M HN 0.527 nan 8.290 nan 0.000 0.440 169 I N 4.623 125.137 120.570 -0.094 0.000 2.466 169 I HA 0.549 4.720 4.170 0.002 0.000 0.289 169 I C -1.237 174.883 176.117 0.004 0.000 1.026 169 I CA -0.725 60.532 61.300 -0.072 0.000 1.078 169 I CB 2.314 40.259 38.000 -0.092 0.000 1.249 169 I HN 0.418 nan 8.210 nan 0.000 0.429 170 V N 5.135 125.066 119.914 0.028 0.000 2.604 170 V HA 0.922 5.043 4.120 0.002 0.000 0.305 170 V C -0.374 175.806 176.094 0.143 0.000 1.043 170 V CA -0.537 61.821 62.300 0.097 0.000 0.888 170 V CB 1.728 33.596 31.823 0.075 0.000 0.995 170 V HN 0.804 nan 8.190 nan 0.000 0.429 171 A N 4.018 126.978 122.820 0.234 0.000 2.547 171 A HA 0.887 5.208 4.320 0.002 0.000 0.297 171 A C -1.846 175.984 177.584 0.410 0.000 1.056 171 A CA -0.469 51.771 52.037 0.339 0.000 0.688 171 A CB 1.803 20.933 19.000 0.218 0.000 1.282 171 A HN 0.924 nan 8.150 nan 0.000 0.400 172 L N 1.802 123.277 121.223 0.419 0.000 2.365 172 L HA 0.637 4.978 4.340 0.002 0.000 0.273 172 L C -0.197 176.746 176.870 0.121 0.000 1.000 172 L CA -0.274 54.685 54.840 0.198 0.000 0.819 172 L CB 1.668 43.774 42.059 0.079 0.000 1.284 172 L HN 0.906 nan 8.230 nan 0.000 0.418 173 D N 5.054 125.179 120.400 -0.457 0.000 2.478 173 D HA 0.058 4.699 4.640 0.002 0.000 0.234 173 D C -1.981 174.161 176.300 -0.263 0.000 1.154 173 D CA -0.808 52.734 54.000 -0.764 0.000 0.874 173 D CB 0.445 40.519 40.800 -1.210 0.000 1.198 173 D HN 0.503 nan 8.370 nan 0.000 0.455 174 P HA -0.062 nan 4.420 nan 0.000 0.242 174 P C -0.267 176.954 177.300 -0.132 0.000 1.197 174 P CA 0.522 63.525 63.100 -0.163 0.000 0.765 174 P CB 0.064 31.686 31.700 -0.131 0.000 0.936 175 N N -0.215 118.395 118.700 -0.150 0.000 2.325 175 N HA 0.147 4.888 4.740 0.002 0.000 0.182 175 N C 1.271 176.684 175.510 -0.162 0.000 1.088 175 N CA 0.713 53.674 53.050 -0.149 0.000 0.879 175 N CB -0.638 37.745 38.487 -0.172 0.000 0.983 175 N HN 0.030 nan 8.380 nan 0.000 0.471 176 G N 1.163 109.863 108.800 -0.167 0.000 2.390 176 G HA2 -0.299 3.662 3.960 0.002 0.000 0.299 176 G HA3 -0.299 3.662 3.960 0.002 0.000 0.299 176 G C 0.736 175.543 174.900 -0.155 0.000 1.002 176 G CA 0.380 45.394 45.100 -0.143 0.000 0.979 176 G HN 0.322 nan 8.290 nan 0.000 0.513 177 L N -1.492 119.612 121.223 -0.198 0.000 2.042 177 L HA 0.018 4.359 4.340 0.002 0.000 0.210 177 L C 1.957 178.732 176.870 -0.159 0.000 1.076 177 L CA 1.171 55.881 54.840 -0.216 0.000 0.749 177 L CB -0.181 41.691 42.059 -0.313 0.000 0.893 177 L HN 0.228 nan 8.230 nan 0.000 0.432 178 R N 0.002 120.419 120.500 -0.139 0.000 2.540 178 R HA 0.368 4.709 4.340 0.002 0.000 0.287 178 R C -2.268 173.980 176.300 -0.088 0.000 0.980 178 R CA -2.982 53.049 56.100 -0.115 0.000 0.966 178 R CB -0.338 29.893 30.300 -0.115 0.000 1.106 178 R HN -0.139 nan 8.270 nan 0.000 0.480 179 P HA 0.256 nan 4.420 nan 0.000 0.272 179 P C -0.866 176.425 177.300 -0.016 0.000 1.223 179 P CA -0.431 62.641 63.100 -0.047 0.000 0.784 179 P CB 0.823 32.486 31.700 -0.061 0.000 0.923 180 L N 1.235 122.472 121.223 0.023 0.000 2.565 180 L HA 0.458 4.799 4.340 0.002 0.000 0.261 180 L C -1.036 175.894 176.870 0.101 0.000 0.932 180 L CA 0.035 54.904 54.840 0.049 0.000 0.878 180 L CB 1.893 43.982 42.059 0.050 0.000 1.333 180 L HN 0.420 nan 8.230 nan 0.000 0.409 181 S N 3.896 119.685 115.700 0.148 0.000 2.667 181 S HA 0.830 5.301 4.470 0.002 0.000 0.292 181 S C -0.917 173.882 174.600 0.332 0.000 1.126 181 S CA -0.627 57.726 58.200 0.255 0.000 0.881 181 S CB 2.013 65.495 63.200 0.470 0.000 1.132 181 S HN 0.463 nan 8.310 nan 0.000 0.492 182 I N 0.731 121.419 120.570 0.196 0.000 2.569 182 I HA 0.762 4.933 4.170 0.002 0.000 0.296 182 I C 0.413 176.389 176.117 -0.235 0.000 1.028 182 I CA -0.391 60.967 61.300 0.097 0.000 1.082 182 I CB 2.232 40.246 38.000 0.023 0.000 1.264 182 I HN 0.783 nan 8.210 nan 0.000 0.429 183 G N 5.208 113.778 108.800 -0.384 0.000 2.725 183 G HA2 0.760 4.721 3.960 0.002 0.000 0.288 183 G HA3 0.760 4.721 3.960 0.002 0.000 0.288 183 G C -1.360 173.330 174.900 -0.351 0.000 1.399 183 G CA -0.639 44.017 45.100 -0.740 0.000 0.859 183 G HN 0.234 nan 8.290 nan 0.000 0.479 184 M N 0.810 120.214 119.600 -0.327 0.000 2.321 184 M HA 0.484 4.965 4.480 0.002 0.000 0.315 184 M C -0.612 175.607 176.300 -0.134 0.000 1.052 184 M CA -0.497 54.653 55.300 -0.249 0.000 0.936 184 M CB 1.666 34.112 32.600 -0.255 0.000 1.639 184 M HN 0.376 nan 8.290 nan 0.000 0.433 185 M N 2.365 121.927 119.600 -0.064 0.000 2.325 185 M HA 0.412 4.893 4.480 0.002 0.000 0.305 185 M C 0.863 177.148 176.300 -0.025 0.000 1.047 185 M CA -0.092 55.216 55.300 0.014 0.000 0.981 185 M CB 0.791 33.480 32.600 0.148 0.000 1.307 185 M HN 1.043 nan 8.290 nan 0.000 0.418 186 G N 1.969 110.733 108.800 -0.059 0.000 2.609 186 G HA2 -0.275 3.686 3.960 0.002 0.000 0.288 186 G HA3 -0.275 3.686 3.960 0.002 0.000 0.288 186 G C 0.327 175.162 174.900 -0.109 0.000 1.211 186 G CA 0.416 45.474 45.100 -0.070 0.000 0.963 186 G HN 0.577 nan 8.290 nan 0.000 0.541 187 D N 2.160 122.504 120.400 -0.094 0.000 2.379 187 D HA 0.493 5.134 4.640 0.002 0.000 0.208 187 D C 1.458 177.678 176.300 -0.134 0.000 1.065 187 D CA 0.877 54.809 54.000 -0.113 0.000 0.848 187 D CB 0.226 41.005 40.800 -0.034 0.000 0.949 187 D HN 0.795 nan 8.370 nan 0.000 0.509 188 A N 0.235 123.011 122.820 -0.072 0.000 2.366 188 A HA 0.371 4.692 4.320 0.002 0.000 0.249 188 A C -0.756 176.784 177.584 -0.074 0.000 1.084 188 A CA 0.031 52.090 52.037 0.038 0.000 0.794 188 A CB 0.276 19.360 19.000 0.140 0.000 1.034 188 A HN 0.034 nan 8.150 nan 0.000 0.491 189 Y N -0.541 119.843 120.300 0.140 0.000 2.429 189 Y HA 0.532 5.083 4.550 0.002 0.000 0.342 189 Y C -0.113 175.840 175.900 0.089 0.000 1.004 189 Y CA -0.410 57.748 58.100 0.096 0.000 1.075 189 Y CB 2.450 40.981 38.460 0.119 0.000 1.214 189 Y HN 0.438 nan 8.280 nan 0.000 0.455 190 V N 3.530 123.559 119.914 0.191 0.000 2.841 190 V HA 0.688 4.809 4.120 0.002 0.000 0.310 190 V C -1.127 175.063 176.094 0.161 0.000 1.090 190 V CA -0.944 61.418 62.300 0.102 0.000 0.930 190 V CB 2.033 33.963 31.823 0.179 0.000 1.014 190 V HN 0.461 nan 8.190 nan 0.000 0.425 191 V N 2.426 122.321 119.914 -0.032 0.000 2.668 191 V HA 0.947 5.068 4.120 0.002 0.000 0.304 191 V C -0.184 175.821 176.094 -0.148 0.000 1.071 191 V CA -0.214 62.110 62.300 0.040 0.000 0.894 191 V CB 1.818 33.660 31.823 0.032 0.000 1.008 191 V HN 1.212 nan 8.190 nan 0.000 0.425 192 A N 2.807 125.582 122.820 -0.075 0.000 2.549 192 A HA 0.712 5.033 4.320 0.002 0.000 0.297 192 A C 0.719 178.254 177.584 -0.081 0.000 1.061 192 A CA -0.020 51.934 52.037 -0.138 0.000 0.690 192 A CB 1.840 20.647 19.000 -0.321 0.000 1.287 192 A HN 0.712 nan 8.150 nan 0.000 0.402 193 S N 0.352 116.026 115.700 -0.044 0.000 2.383 193 S HA -0.080 4.391 4.470 0.002 0.000 0.229 193 S C 0.596 175.163 174.600 -0.056 0.000 1.030 193 S CA 1.665 59.840 58.200 -0.041 0.000 1.002 193 S CB -0.165 63.010 63.200 -0.042 0.000 0.829 193 S HN 0.733 nan 8.310 nan 0.000 0.467 194 E N -0.265 119.879 120.200 -0.094 0.000 2.312 194 E HA 0.280 4.631 4.350 0.002 0.000 0.267 194 E C 0.548 177.007 176.600 -0.235 0.000 0.894 194 E CA -0.102 56.241 56.400 -0.095 0.000 0.773 194 E CB 1.511 31.197 29.700 -0.024 0.000 1.241 194 E HN 0.220 nan 8.360 nan 0.000 0.432 195 T N -2.796 111.670 114.554 -0.147 0.000 2.995 195 T HA -0.134 4.217 4.350 0.002 0.000 0.269 195 T C 2.111 176.756 174.700 -0.092 0.000 1.091 195 T CA 1.163 63.175 62.100 -0.147 0.000 1.128 195 T CB -0.816 68.146 68.868 0.157 0.000 0.891 195 T HN 0.712 nan 8.240 nan 0.000 0.492 196 C N 1.950 121.220 119.300 -0.051 0.000 2.413 196 C HA 0.252 4.713 4.460 0.002 0.000 0.277 196 C C 3.120 178.118 174.990 0.013 0.000 1.265 196 C CA 0.074 59.091 59.018 -0.001 0.000 1.752 196 C CB -1.817 25.912 27.740 -0.017 0.000 1.998 196 C HN 0.643 nan 8.230 nan 0.000 0.489 197 A N 0.682 123.476 122.820 -0.044 0.000 1.997 197 A HA -0.079 4.242 4.320 0.002 0.000 0.221 197 A C 1.831 179.524 177.584 0.182 0.000 1.172 197 A CA 2.102 54.152 52.037 0.021 0.000 0.645 197 A CB -0.823 18.212 19.000 0.059 0.000 0.813 197 A HN 0.601 nan 8.150 nan 0.000 0.454 198 F N 0.183 120.255 119.950 0.204 0.000 2.118 198 F HA -0.003 4.525 4.527 0.001 0.000 0.293 198 F C 1.995 177.874 175.800 0.130 0.000 1.102 198 F CA 0.831 58.947 58.000 0.193 0.000 1.247 198 F CB -1.320 37.791 39.000 0.185 0.000 1.017 198 F HN 0.206 nan 8.300 nan 0.000 0.475 199 D N 0.537 121.118 120.400 0.302 0.000 2.204 199 D HA -0.214 4.427 4.640 0.002 0.000 0.189 199 D C 2.409 178.779 176.300 0.116 0.000 1.006 199 D CA 1.987 56.085 54.000 0.162 0.000 0.855 199 D CB -0.856 40.005 40.800 0.103 0.000 0.946 199 D HN 0.036 nan 8.370 nan 0.000 0.448 200 V N 0.199 120.171 119.914 0.098 0.000 2.392 200 V HA -0.188 3.933 4.120 0.002 0.000 0.249 200 V C 2.244 178.371 176.094 0.055 0.000 1.059 200 V CA 1.828 64.161 62.300 0.055 0.000 1.051 200 V CB -0.479 31.368 31.823 0.039 0.000 0.658 200 V HN 0.314 nan 8.190 nan 0.000 0.455 201 V N -2.542 117.446 119.914 0.124 0.000 3.621 201 V HA 0.646 4.767 4.120 0.002 0.000 0.285 201 V C 1.340 177.519 176.094 0.142 0.000 1.346 201 V CA 0.605 62.981 62.300 0.127 0.000 1.104 201 V CB -0.240 31.697 31.823 0.190 0.000 0.913 201 V HN 0.709 nan 8.190 nan 0.000 0.432 202 G N 0.098 108.982 108.800 0.139 0.000 2.132 202 G HA2 -0.007 3.954 3.960 0.002 0.000 0.228 202 G HA3 -0.007 3.954 3.960 0.002 0.000 0.228 202 G C 0.245 175.220 174.900 0.125 0.000 1.000 202 G CA 0.188 45.356 45.100 0.113 0.000 0.693 202 G HN 1.618 nan 8.290 nan 0.000 0.515 203 A N -0.041 122.889 122.820 0.183 0.000 2.327 203 A HA 0.791 5.112 4.320 0.002 0.000 0.283 203 A C 0.628 178.213 177.584 0.001 0.000 1.127 203 A CA 0.584 52.677 52.037 0.094 0.000 0.810 203 A CB 0.707 19.810 19.000 0.171 0.000 1.066 203 A HN 0.697 nan 8.150 nan 0.000 0.492 204 T N 2.099 116.591 114.554 -0.105 0.000 2.817 204 T HA 0.315 4.666 4.350 0.002 0.000 0.293 204 T C -0.229 174.323 174.700 -0.247 0.000 0.964 204 T CA 0.281 62.321 62.100 -0.100 0.000 1.085 204 T CB 0.135 68.962 68.868 -0.070 0.000 0.921 204 T HN 0.441 nan 8.240 nan 0.000 0.502 205 Y N 3.384 123.537 120.300 -0.245 0.000 2.597 205 Y HA 0.180 4.730 4.550 0.001 0.000 0.336 205 Y C 0.526 176.333 175.900 -0.154 0.000 1.216 205 Y CA -0.083 57.880 58.100 -0.227 0.000 1.463 205 Y CB 0.374 38.838 38.460 0.008 0.000 1.303 205 Y HN 0.552 nan 8.280 nan 0.000 0.576 206 L N 4.995 125.817 121.223 -0.668 0.000 2.590 206 L HA 0.438 4.779 4.340 0.002 0.000 0.181 206 L C -0.209 176.258 176.870 -0.671 0.000 1.134 206 L CA 0.887 55.443 54.840 -0.473 0.000 0.850 206 L CB -0.038 41.841 42.059 -0.300 0.000 1.172 206 L HN 0.862 nan 8.230 nan 0.000 0.498 207 R N -1.778 118.200 120.500 -0.870 0.000 2.789 207 R HA 0.349 4.690 4.340 0.002 0.000 0.279 207 R C -1.260 174.857 176.300 -0.305 0.000 1.010 207 R CA -0.879 54.875 56.100 -0.577 0.000 0.855 207 R CB 0.427 30.631 30.300 -0.160 0.000 1.312 207 R HN -0.234 nan 8.270 nan 0.000 0.479 208 E N 0.960 121.169 120.200 0.016 0.000 2.343 208 E HA 0.213 4.564 4.350 0.002 0.000 0.269 208 E C -0.110 176.520 176.600 0.050 0.000 1.047 208 E CA -0.680 55.779 56.400 0.098 0.000 0.874 208 E CB 1.548 31.343 29.700 0.158 0.000 1.033 208 E HN 0.303 nan 8.360 nan 0.000 0.409 209 V N 3.247 123.197 119.914 0.060 0.000 2.529 209 V HA -0.058 4.063 4.120 0.002 0.000 0.292 209 V C 0.790 176.909 176.094 0.042 0.000 1.028 209 V CA 0.165 62.496 62.300 0.053 0.000 1.074 209 V CB 0.354 32.219 31.823 0.071 0.000 0.958 209 V HN 0.453 nan 8.190 nan 0.000 0.481 210 E N 6.418 126.634 120.200 0.026 0.000 2.338 210 E HA 0.239 4.590 4.350 0.002 0.000 0.272 210 E C -2.363 174.217 176.600 -0.034 0.000 1.029 210 E CA -2.314 54.087 56.400 0.002 0.000 0.872 210 E CB 0.944 30.639 29.700 -0.008 0.000 1.015 210 E HN 0.421 nan 8.360 nan 0.000 0.417 211 P HA 0.021 nan 4.420 nan 0.000 0.263 211 P C 0.591 177.769 177.300 -0.203 0.000 1.195 211 P CA 0.659 63.694 63.100 -0.109 0.000 0.762 211 P CB 0.371 32.006 31.700 -0.109 0.000 0.799 212 G N 1.457 110.059 108.800 -0.330 0.000 2.143 212 G HA2 -0.255 3.706 3.960 0.002 0.000 0.249 212 G HA3 -0.255 3.706 3.960 0.002 0.000 0.249 212 G C 0.062 174.456 174.900 -0.845 0.000 0.981 212 G CA -0.009 44.559 45.100 -0.885 0.000 0.665 212 G HN 0.636 nan 8.290 nan 0.000 0.528 213 E N -0.522 119.526 120.200 -0.252 0.000 2.250 213 E HA 0.755 5.106 4.350 0.002 0.000 0.269 213 E C -0.017 176.764 176.600 0.302 0.000 1.018 213 E CA -1.019 55.373 56.400 -0.014 0.000 0.873 213 E CB 0.825 30.531 29.700 0.010 0.000 1.134 213 E HN 0.335 nan 8.360 nan 0.000 0.403 214 M N 4.364 124.125 119.600 0.268 0.000 2.326 214 M HA 0.367 4.848 4.480 0.002 0.000 0.292 214 M C -2.140 174.218 176.300 0.096 0.000 1.081 214 M CA -0.626 54.825 55.300 0.252 0.000 0.919 214 M CB 1.229 34.010 32.600 0.301 0.000 1.634 214 M HN 0.473 nan 8.290 nan 0.000 0.451 215 L N 5.363 126.613 121.223 0.046 0.000 2.329 215 L HA 0.648 4.989 4.340 0.002 0.000 0.279 215 L C -1.250 175.574 176.870 -0.078 0.000 1.014 215 L CA -0.894 53.927 54.840 -0.031 0.000 0.814 215 L CB 2.052 44.084 42.059 -0.045 0.000 1.257 215 L HN 0.646 nan 8.230 nan 0.000 0.424 216 I N 3.789 124.282 120.570 -0.128 0.000 2.410 216 I HA 0.450 4.621 4.170 0.002 0.000 0.286 216 I C -0.537 175.421 176.117 -0.265 0.000 1.009 216 I CA 0.094 61.286 61.300 -0.180 0.000 1.111 216 I CB 1.800 39.711 38.000 -0.148 0.000 1.262 216 I HN 0.360 nan 8.210 nan 0.000 0.443 217 I N 7.043 127.396 120.570 -0.362 0.000 2.509 217 I HA 0.563 4.734 4.170 0.002 0.000 0.293 217 I C -0.475 175.185 176.117 -0.761 0.000 1.020 217 I CA -0.203 60.809 61.300 -0.480 0.000 1.088 217 I CB 1.705 39.459 38.000 -0.410 0.000 1.267 217 I HN 0.797 nan 8.210 nan 0.000 0.430 218 N N 1.503 119.818 118.700 -0.643 0.000 3.378 218 N HA 0.265 5.006 4.740 0.002 0.000 0.294 218 N C -0.576 174.924 175.510 -0.016 0.000 1.544 218 N CA -0.757 51.909 53.050 -0.640 0.000 0.872 218 N CB 0.340 38.617 38.487 -0.350 0.000 1.670 218 N HN 0.217 nan 8.380 nan 0.000 0.551 219 D N -0.901 119.646 120.400 0.245 0.000 2.392 219 D HA 0.032 4.673 4.640 0.002 0.000 0.228 219 D C -0.098 176.320 176.300 0.197 0.000 1.003 219 D CA 1.024 55.233 54.000 0.348 0.000 0.917 219 D CB 0.051 41.026 40.800 0.292 0.000 0.890 219 D HN 0.551 nan 8.370 nan 0.000 0.532 220 E N -1.004 119.264 120.200 0.114 0.000 2.601 220 E HA 0.450 4.801 4.350 0.002 0.000 0.219 220 E C 0.743 177.388 176.600 0.075 0.000 0.964 220 E CA -0.065 56.387 56.400 0.086 0.000 1.050 220 E CB 1.454 31.183 29.700 0.049 0.000 1.068 220 E HN 0.138 nan 8.360 nan 0.000 0.496 221 G N 0.615 109.454 108.800 0.066 0.000 2.293 221 G HA2 -0.056 3.905 3.960 0.002 0.000 0.282 221 G HA3 -0.056 3.905 3.960 0.002 0.000 0.282 221 G C -1.388 173.398 174.900 -0.189 0.000 1.299 221 G CA -0.529 44.602 45.100 0.052 0.000 1.018 221 G HN 0.055 nan 8.290 nan 0.000 0.478 222 M N 0.392 119.818 119.600 -0.290 0.000 2.383 222 M HA 0.751 5.232 4.480 0.002 0.000 0.325 222 M C -0.912 175.274 176.300 -0.190 0.000 1.092 222 M CA -0.684 54.373 55.300 -0.404 0.000 0.961 222 M CB 1.572 33.728 32.600 -0.740 0.000 1.672 222 M HN 0.519 nan 8.290 nan 0.000 0.438 223 K N 2.090 122.395 120.400 -0.159 0.000 2.422 223 K HA 0.484 4.805 4.320 0.002 0.000 0.251 223 K C -1.319 175.240 176.600 -0.068 0.000 0.933 223 K CA -0.690 55.545 56.287 -0.087 0.000 0.798 223 K CB 2.435 34.896 32.500 -0.066 0.000 1.238 223 K HN 0.703 nan 8.250 nan 0.000 0.428 224 S N 1.531 117.210 115.700 -0.035 0.000 2.593 224 S HA 0.434 4.905 4.470 0.002 0.000 0.297 224 S C -1.156 173.448 174.600 0.006 0.000 1.112 224 S CA -0.416 57.778 58.200 -0.011 0.000 1.043 224 S CB 1.141 64.337 63.200 -0.006 0.000 1.054 224 S HN 0.632 nan 8.310 nan 0.000 0.516 225 E N 1.192 121.410 120.200 0.031 0.000 2.381 225 E HA 0.325 4.676 4.350 0.002 0.000 0.286 225 E C -1.182 175.463 176.600 0.075 0.000 0.960 225 E CA -0.803 55.623 56.400 0.045 0.000 0.793 225 E CB 0.914 30.642 29.700 0.047 0.000 1.225 225 E HN 0.540 nan 8.360 nan 0.000 0.420 226 R N 1.974 122.499 120.500 0.041 0.000 2.560 226 R HA 0.336 4.677 4.340 0.002 0.000 0.270 226 R C 0.455 176.818 176.300 0.105 0.000 1.074 226 R CA -0.128 55.966 56.100 -0.010 0.000 1.140 226 R CB 0.025 30.292 30.300 -0.055 0.000 1.073 226 R HN 0.657 nan 8.270 nan 0.000 0.527 227 F N -3.317 116.651 119.950 0.030 0.000 2.915 227 F HA 0.448 4.976 4.527 0.002 0.000 0.347 227 F C -0.132 175.696 175.800 0.047 0.000 1.104 227 F CA -0.719 57.300 58.000 0.032 0.000 1.126 227 F CB 0.710 39.733 39.000 0.038 0.000 1.145 227 F HN 0.213 nan 8.300 nan 0.000 0.541 228 S N 1.571 117.117 115.700 -0.256 0.000 2.536 228 S HA 0.376 4.847 4.470 0.002 0.000 0.246 228 S C 0.570 175.080 174.600 -0.150 0.000 1.077 228 S CA -0.482 57.628 58.200 -0.149 0.000 1.091 228 S CB 0.464 63.552 63.200 -0.187 0.000 1.148 228 S HN 0.167 nan 8.310 nan 0.000 0.447 229 M N 2.221 121.782 119.600 -0.065 0.000 2.117 229 M HA 0.020 4.501 4.480 0.002 0.000 0.262 229 M C 1.003 177.273 176.300 -0.051 0.000 1.065 229 M CA 1.183 56.451 55.300 -0.053 0.000 1.114 229 M CB -1.223 31.365 32.600 -0.019 0.000 1.361 229 M HN 0.742 nan 8.290 nan 0.000 0.408 230 N N 2.224 120.903 118.700 -0.035 0.000 2.422 230 N HA 0.340 5.081 4.740 0.002 0.000 0.264 230 N C -0.678 174.807 175.510 -0.042 0.000 1.063 230 N CA -0.246 52.788 53.050 -0.026 0.000 0.959 230 N CB 1.201 39.684 38.487 -0.006 0.000 1.087 230 N HN 0.434 nan 8.380 nan 0.000 0.483 231 I N -0.860 119.684 120.570 -0.044 0.000 2.646 231 I HA 0.518 4.689 4.170 0.002 0.000 0.299 231 I C -0.936 175.159 176.117 -0.037 0.000 1.036 231 I CA -0.949 60.316 61.300 -0.058 0.000 1.074 231 I CB 2.293 40.246 38.000 -0.078 0.000 1.258 231 I HN 0.548 nan 8.210 nan 0.000 0.430 232 N N 5.458 124.131 118.700 -0.046 0.000 2.716 232 N HA 0.240 4.981 4.740 0.002 0.000 0.253 232 N C -0.791 174.680 175.510 -0.065 0.000 1.170 232 N CA -0.643 52.384 53.050 -0.038 0.000 0.807 232 N CB 1.114 39.586 38.487 -0.026 0.000 1.183 232 N HN 0.763 nan 8.380 nan 0.000 0.524 233 R N 1.662 122.121 120.500 -0.069 0.000 2.614 233 R HA -0.097 4.244 4.340 0.002 0.000 0.335 233 R C -0.462 175.756 176.300 -0.137 0.000 0.859 233 R CA 0.881 56.907 56.100 -0.122 0.000 1.123 233 R CB -0.066 30.146 30.300 -0.147 0.000 0.887 233 R HN 0.591 nan 8.270 nan 0.000 0.407 234 S N 4.131 119.741 115.700 -0.150 0.000 2.564 234 S HA 0.173 4.644 4.470 0.002 0.000 0.141 234 S C -0.155 174.356 174.600 -0.149 0.000 1.474 234 S CA -0.939 57.178 58.200 -0.139 0.000 1.236 234 S CB 0.018 63.143 63.200 -0.125 0.000 1.481 234 S HN 0.594 nan 8.310 nan 0.000 0.397 235 I N 2.309 122.805 120.570 -0.123 0.000 2.648 235 I HA 0.224 4.395 4.170 0.002 0.000 0.284 235 I C 0.949 177.043 176.117 -0.038 0.000 1.153 235 I CA -0.346 60.901 61.300 -0.089 0.000 1.426 235 I CB 0.555 38.526 38.000 -0.049 0.000 1.381 235 I HN 0.866 nan 8.210 nan 0.000 0.571 236 C N 6.491 125.753 119.300 -0.064 0.000 2.523 236 C HA -0.004 4.457 4.460 0.002 0.000 0.406 236 C C 1.877 176.920 174.990 0.088 0.000 1.449 236 C CA 0.379 59.381 59.018 -0.026 0.000 1.588 236 C CB -0.344 27.359 27.740 -0.063 0.000 2.514 236 C HN 0.978 nan 8.230 nan 0.000 0.606 237 S N 4.246 120.034 115.700 0.146 0.000 2.406 237 S HA -0.098 4.373 4.470 0.002 0.000 0.228 237 S C 1.945 176.733 174.600 0.313 0.000 1.020 237 S CA 1.260 59.634 58.200 0.291 0.000 0.965 237 S CB -0.143 63.302 63.200 0.408 0.000 0.798 237 S HN 0.861 nan 8.310 nan 0.000 0.488 238 M N 1.377 121.113 119.600 0.226 0.000 2.296 238 M HA 0.012 4.493 4.480 0.002 0.000 0.265 238 M C 1.816 178.291 176.300 0.292 0.000 1.064 238 M CA 0.932 56.398 55.300 0.276 0.000 1.109 238 M CB -1.232 31.500 32.600 0.220 0.000 1.396 238 M HN 0.227 nan 8.290 nan 0.000 0.430 239 E N -0.460 119.845 120.200 0.176 0.000 2.097 239 E HA -0.217 4.134 4.350 0.002 0.000 0.196 239 E C 1.979 178.603 176.600 0.040 0.000 1.000 239 E CA 1.579 58.034 56.400 0.092 0.000 0.804 239 E CB -0.403 29.246 29.700 -0.084 0.000 0.740 239 E HN 0.534 nan 8.360 nan 0.000 0.454 240 Y N 0.290 120.660 120.300 0.117 0.000 2.243 240 Y HA 0.002 4.553 4.550 0.001 0.000 0.293 240 Y C 2.364 178.326 175.900 0.103 0.000 1.124 240 Y CA 0.616 58.768 58.100 0.087 0.000 1.159 240 Y CB -0.189 38.315 38.460 0.072 0.000 1.008 240 Y HN -0.036 nan 8.280 nan 0.000 0.527 241 I N -2.209 118.560 120.570 0.330 0.000 2.439 241 I HA -0.265 3.906 4.170 0.002 0.000 0.251 241 I C 1.621 177.916 176.117 0.297 0.000 1.139 241 I CA 1.808 63.279 61.300 0.285 0.000 1.438 241 I CB 0.047 38.240 38.000 0.322 0.000 1.085 241 I HN 0.288 nan 8.210 nan 0.000 0.427 242 Y N -1.821 118.571 120.300 0.153 0.000 2.840 242 Y HA 0.081 4.632 4.550 0.001 0.000 0.252 242 Y C 1.503 177.440 175.900 0.062 0.000 1.150 242 Y CA -0.448 57.719 58.100 0.111 0.000 1.193 242 Y CB -0.291 38.261 38.460 0.153 0.000 1.386 242 Y HN -0.091 nan 8.280 nan 0.000 0.483 243 F N 1.277 121.114 119.950 -0.188 0.000 2.335 243 F HA 0.286 4.814 4.527 0.002 0.000 0.296 243 F C 1.193 176.899 175.800 -0.157 0.000 1.091 243 F CA 0.905 58.749 58.000 -0.261 0.000 1.399 243 F CB 0.075 39.074 39.000 -0.002 0.000 1.067 243 F HN -0.069 nan 8.300 nan 0.000 0.520 244 S N -0.034 115.633 115.700 -0.055 0.000 2.669 244 S HA 0.349 4.820 4.470 0.002 0.000 0.270 244 S C -0.067 174.442 174.600 -0.152 0.000 1.225 244 S CA -0.687 57.492 58.200 -0.034 0.000 0.991 244 S CB 1.170 64.351 63.200 -0.031 0.000 0.987 244 S HN 0.107 nan 8.310 nan 0.000 0.552 245 R N 0.657 121.064 120.500 -0.155 0.000 2.490 245 R HA 0.245 4.586 4.340 0.002 0.000 0.278 245 R C -2.013 174.193 176.300 -0.156 0.000 1.069 245 R CA -1.780 54.130 56.100 -0.316 0.000 1.080 245 R CB 0.391 30.416 30.300 -0.459 0.000 1.030 245 R HN 0.315 nan 8.270 nan 0.000 0.491 246 P HA -0.081 nan 4.420 nan 0.000 0.233 246 P C -0.227 177.073 177.300 -0.001 0.000 1.167 246 P CA 0.879 63.962 63.100 -0.028 0.000 0.770 246 P CB 0.237 31.930 31.700 -0.013 0.000 0.837 247 D N -2.235 118.135 120.400 -0.049 0.000 2.340 247 D HA 0.023 4.664 4.640 0.002 0.000 0.220 247 D C 0.177 176.472 176.300 -0.008 0.000 1.039 247 D CA 0.316 54.302 54.000 -0.024 0.000 0.866 247 D CB -0.405 40.371 40.800 -0.040 0.000 0.913 247 D HN -0.030 nan 8.370 nan 0.000 0.523 248 S N 0.941 116.629 115.700 -0.020 0.000 2.565 248 S HA 0.241 4.712 4.470 0.002 0.000 0.274 248 S C 0.057 174.652 174.600 -0.008 0.000 1.309 248 S CA -0.637 57.553 58.200 -0.016 0.000 1.043 248 S CB 0.717 63.898 63.200 -0.032 0.000 0.939 248 S HN 0.168 nan 8.310 nan 0.000 0.504 249 N N 2.603 121.293 118.700 -0.016 0.000 2.511 249 N HA 0.314 5.055 4.740 0.002 0.000 0.249 249 N C -0.849 174.648 175.510 -0.023 0.000 0.971 249 N CA -0.237 52.802 53.050 -0.019 0.000 0.938 249 N CB 0.858 39.296 38.487 -0.081 0.000 1.131 249 N HN 0.490 nan 8.380 nan 0.000 0.505 250 I N 1.994 122.539 120.570 -0.041 0.000 2.406 250 I HA -0.018 4.153 4.170 0.002 0.000 0.293 250 I C 0.305 176.473 176.117 0.084 0.000 1.101 250 I CA 0.190 61.426 61.300 -0.106 0.000 1.334 250 I CB -0.057 37.595 38.000 -0.581 0.000 1.421 250 I HN 0.376 nan 8.210 nan 0.000 0.513 251 D N 5.762 126.229 120.400 0.112 0.000 2.716 251 D HA -0.171 4.470 4.640 0.002 0.000 0.239 251 D C 1.156 177.545 176.300 0.148 0.000 1.125 251 D CA 1.224 55.335 54.000 0.185 0.000 0.681 251 D CB -0.733 40.208 40.800 0.236 0.000 1.070 251 D HN 1.087 nan 8.370 nan 0.000 0.432 252 G N -0.535 108.278 108.800 0.022 0.000 2.257 252 G HA2 -0.351 3.610 3.960 0.002 0.000 0.267 252 G HA3 -0.351 3.610 3.960 0.002 0.000 0.267 252 G C 0.565 175.478 174.900 0.022 0.000 0.984 252 G CA 0.520 45.595 45.100 -0.042 0.000 0.626 252 G HN 0.561 nan 8.290 nan 0.000 0.540 253 I N 1.801 122.436 120.570 0.108 0.000 2.325 253 I HA 0.160 4.331 4.170 0.002 0.000 0.291 253 I C 0.701 176.905 176.117 0.145 0.000 1.019 253 I CA -0.636 60.745 61.300 0.137 0.000 1.302 253 I CB 1.053 39.181 38.000 0.214 0.000 1.401 253 I HN 0.229 nan 8.210 nan 0.000 0.485 254 N N 5.107 123.856 118.700 0.082 0.000 2.492 254 N HA 0.028 4.769 4.740 0.002 0.000 0.262 254 N C 0.785 176.358 175.510 0.105 0.000 1.202 254 N CA -0.136 52.957 53.050 0.072 0.000 0.926 254 N CB 1.687 40.207 38.487 0.055 0.000 1.078 254 N HN 0.380 nan 8.380 nan 0.000 0.454 255 V N 3.017 122.990 119.914 0.098 0.000 2.548 255 V HA -0.158 3.963 4.120 0.002 0.000 0.249 255 V C 2.033 178.179 176.094 0.086 0.000 1.055 255 V CA 1.540 63.909 62.300 0.114 0.000 1.065 255 V CB -1.022 30.831 31.823 0.050 0.000 0.681 255 V HN 0.775 nan 8.190 nan 0.000 0.462 256 H N 1.228 120.304 119.070 0.011 0.000 2.270 256 H HA -0.130 4.428 4.556 0.002 0.000 0.299 256 H C 2.428 177.757 175.328 0.003 0.000 1.077 256 H CA 2.154 58.198 56.048 -0.007 0.000 1.294 256 H CB -0.427 29.321 29.762 -0.024 0.000 1.371 256 H HN 0.330 nan 8.280 nan 0.000 0.491 257 S N 0.592 116.140 115.700 -0.254 0.000 2.372 257 S HA -0.262 4.209 4.470 0.002 0.000 0.227 257 S C 2.443 176.937 174.600 -0.176 0.000 1.044 257 S CA 1.310 59.364 58.200 -0.244 0.000 1.050 257 S CB -0.889 62.271 63.200 -0.066 0.000 0.901 257 S HN 0.700 nan 8.310 nan 0.000 0.447 258 A N 1.895 124.670 122.820 -0.076 0.000 1.883 258 A HA -0.147 4.174 4.320 0.002 0.000 0.217 258 A C 2.202 179.747 177.584 -0.066 0.000 1.186 258 A CA 1.601 53.609 52.037 -0.049 0.000 0.624 258 A CB -0.544 18.483 19.000 0.045 0.000 0.822 258 A HN 0.449 nan 8.150 nan 0.000 0.444 259 R N -0.721 119.745 120.500 -0.058 0.000 2.092 259 R HA -0.088 4.253 4.340 0.002 0.000 0.231 259 R C 2.333 178.572 176.300 -0.102 0.000 1.119 259 R CA 1.526 57.600 56.100 -0.044 0.000 0.970 259 R CB -0.230 30.066 30.300 -0.007 0.000 0.864 259 R HN 0.577 nan 8.270 nan 0.000 0.440 260 K N 0.499 120.769 120.400 -0.218 0.000 2.057 260 K HA -0.105 4.216 4.320 0.002 0.000 0.207 260 K C 1.663 178.189 176.600 -0.123 0.000 1.049 260 K CA 1.256 57.419 56.287 -0.206 0.000 0.931 260 K CB 0.079 32.374 32.500 -0.343 0.000 0.714 260 K HN 0.084 nan 8.250 nan 0.000 0.440 261 N N 0.902 119.532 118.700 -0.117 0.000 2.244 261 N HA -0.107 4.634 4.740 0.002 0.000 0.183 261 N C 1.739 177.210 175.510 -0.065 0.000 1.016 261 N CA 0.813 53.812 53.050 -0.086 0.000 0.866 261 N CB -0.075 38.361 38.487 -0.084 0.000 0.980 261 N HN 0.208 nan 8.380 nan 0.000 0.430 262 L N 0.109 121.299 121.223 -0.054 0.000 2.127 262 L HA -0.114 4.227 4.340 0.002 0.000 0.211 262 L C 2.374 179.246 176.870 0.003 0.000 1.089 262 L CA 1.293 56.117 54.840 -0.026 0.000 0.757 262 L CB -0.849 41.205 42.059 -0.009 0.000 0.899 262 L HN 0.196 nan 8.230 nan 0.000 0.434 263 G N 0.196 109.000 108.800 0.006 0.000 2.414 263 G HA2 -0.224 3.737 3.960 0.002 0.000 0.215 263 G HA3 -0.224 3.737 3.960 0.002 0.000 0.215 263 G C 1.645 176.546 174.900 0.002 0.000 1.188 263 G CA 0.465 45.606 45.100 0.068 0.000 0.783 263 G HN 0.282 nan 8.290 nan 0.000 0.537 264 K N -0.479 119.883 120.400 -0.064 0.000 2.074 264 K HA -0.109 4.212 4.320 0.002 0.000 0.209 264 K C 2.619 179.156 176.600 -0.104 0.000 1.048 264 K CA 1.487 57.706 56.287 -0.112 0.000 0.926 264 K CB -0.213 32.231 32.500 -0.093 0.000 0.713 264 K HN 0.161 nan 8.250 nan 0.000 0.444 265 M N 0.577 120.140 119.600 -0.062 0.000 2.086 265 M HA -0.126 4.355 4.480 0.002 0.000 0.261 265 M C 2.195 178.479 176.300 -0.028 0.000 1.067 265 M CA 1.489 56.761 55.300 -0.047 0.000 1.116 265 M CB -0.876 31.702 32.600 -0.037 0.000 1.348 265 M HN 0.177 nan 8.290 nan 0.000 0.407 266 L N -0.402 120.834 121.223 0.021 0.000 2.079 266 L HA -0.213 4.128 4.340 0.002 0.000 0.210 266 L C 2.505 179.404 176.870 0.048 0.000 1.081 266 L CA 1.266 56.168 54.840 0.104 0.000 0.752 266 L CB -0.587 41.627 42.059 0.257 0.000 0.896 266 L HN 0.293 nan 8.230 nan 0.000 0.433 267 A N -0.850 121.848 122.820 -0.204 0.000 1.930 267 A HA -0.224 4.097 4.320 0.002 0.000 0.217 267 A C 2.119 179.571 177.584 -0.220 0.000 1.175 267 A CA 1.282 53.016 52.037 -0.505 0.000 0.627 267 A CB -0.346 18.203 19.000 -0.751 0.000 0.815 267 A HN 0.501 nan 8.150 nan 0.000 0.443 268 Q N -0.575 119.139 119.800 -0.143 0.000 2.224 268 Q HA -0.138 4.203 4.340 0.002 0.000 0.203 268 Q C 1.813 177.782 176.000 -0.052 0.000 0.970 268 Q CA 1.408 57.158 55.803 -0.089 0.000 0.865 268 Q CB -0.076 28.617 28.738 -0.074 0.000 0.922 268 Q HN 0.759 nan 8.270 nan 0.000 0.445 269 E N 0.299 120.481 120.200 -0.030 0.000 2.060 269 E HA -0.042 4.309 4.350 0.002 0.000 0.189 269 E C 0.563 177.167 176.600 0.007 0.000 0.974 269 E CA 1.128 57.524 56.400 -0.006 0.000 0.808 269 E CB 0.412 30.118 29.700 0.010 0.000 0.768 269 E HN 0.176 nan 8.360 nan 0.000 0.453 270 S N -0.131 115.585 115.700 0.027 0.000 2.472 270 S HA 0.559 5.030 4.470 0.002 0.000 0.191 270 S C -0.195 174.447 174.600 0.070 0.000 1.244 270 S CA -0.693 57.532 58.200 0.041 0.000 1.227 270 S CB 0.889 64.121 63.200 0.054 0.000 1.381 270 S HN 0.240 nan 8.310 nan 0.000 0.394 271 A N 1.105 123.937 122.820 0.020 0.000 2.531 271 A HA 0.643 4.964 4.320 0.002 0.000 0.236 271 A C 0.256 177.849 177.584 0.014 0.000 1.062 271 A CA -0.196 51.855 52.037 0.024 0.000 0.760 271 A CB 0.598 19.566 19.000 -0.053 0.000 0.995 271 A HN 1.287 nan 8.150 nan 0.000 0.501 272 V N 1.563 121.491 119.914 0.023 0.000 3.130 272 V HA 0.485 4.606 4.120 0.002 0.000 0.310 272 V C -0.384 175.677 176.094 -0.056 0.000 1.158 272 V CA -0.753 61.492 62.300 -0.093 0.000 1.029 272 V CB 2.089 33.737 31.823 -0.291 0.000 1.057 272 V HN 1.030 nan 8.190 nan 0.000 0.436 273 E N 1.902 122.050 120.200 -0.088 0.000 2.200 273 E HA 0.712 5.062 4.350 0.002 0.000 0.283 273 E C -0.554 176.052 176.600 0.009 0.000 1.015 273 E CA 0.096 56.483 56.400 -0.023 0.000 0.819 273 E CB 1.548 31.237 29.700 -0.017 0.000 1.081 273 E HN 0.991 nan 8.360 nan 0.000 0.397 274 A N 3.656 126.509 122.820 0.055 0.000 2.557 274 A HA 0.321 4.642 4.320 0.002 0.000 0.292 274 A C -0.636 176.993 177.584 0.076 0.000 1.139 274 A CA -0.636 51.459 52.037 0.097 0.000 0.665 274 A CB 1.216 20.305 19.000 0.149 0.000 1.285 274 A HN 0.643 nan 8.150 nan 0.000 0.433 275 D N -1.108 119.334 120.400 0.070 0.000 2.463 275 D HA 0.261 4.902 4.640 0.002 0.000 0.237 275 D C 0.495 176.824 176.300 0.047 0.000 1.013 275 D CA 1.855 55.884 54.000 0.049 0.000 0.910 275 D CB 0.911 41.731 40.800 0.033 0.000 1.080 275 D HN 0.796 nan 8.370 nan 0.000 0.498 276 V N -1.155 118.789 119.914 0.050 0.000 2.971 276 V HA 0.662 4.783 4.120 0.002 0.000 0.309 276 V C -0.596 175.538 176.094 0.066 0.000 1.130 276 V CA -0.987 61.340 62.300 0.045 0.000 0.964 276 V CB 2.585 34.411 31.823 0.005 0.000 1.029 276 V HN -0.240 nan 8.190 nan 0.000 0.427 277 V N 2.201 122.179 119.914 0.107 0.000 2.409 277 V HA 0.661 4.782 4.120 0.002 0.000 0.291 277 V C 0.232 176.444 176.094 0.195 0.000 1.020 277 V CA 0.040 62.425 62.300 0.142 0.000 0.848 277 V CB 1.474 33.438 31.823 0.235 0.000 0.990 277 V HN 1.144 nan 8.190 nan 0.000 0.430 278 T N 3.706 118.332 114.554 0.121 0.000 2.856 278 T HA 0.722 5.074 4.350 0.002 0.000 0.283 278 T C 0.355 175.175 174.700 0.200 0.000 1.008 278 T CA 0.147 62.344 62.100 0.162 0.000 0.997 278 T CB 1.427 70.310 68.868 0.025 0.000 0.992 278 T HN 0.893 nan 8.240 nan 0.000 0.454 279 G N 1.579 110.579 108.800 0.334 0.000 2.537 279 G HA2 0.576 4.537 3.960 0.002 0.000 0.297 279 G HA3 0.576 4.537 3.960 0.002 0.000 0.297 279 G C -0.923 174.034 174.900 0.095 0.000 1.310 279 G CA -0.520 44.672 45.100 0.153 0.000 1.027 279 G HN 0.748 nan 8.290 nan 0.000 0.505 280 V N 2.226 122.173 119.914 0.056 0.000 2.357 280 V HA 0.359 4.480 4.120 0.002 0.000 0.284 280 V C -2.028 174.090 176.094 0.039 0.000 1.018 280 V CA -1.491 60.830 62.300 0.035 0.000 0.841 280 V CB 1.731 33.565 31.823 0.017 0.000 0.991 280 V HN 0.605 nan 8.190 nan 0.000 0.437 281 P HA 0.325 nan 4.420 nan 0.000 0.281 281 P C -0.643 176.657 177.300 0.001 0.000 1.252 281 P CA -0.163 62.945 63.100 0.014 0.000 0.778 281 P CB 1.414 33.115 31.700 0.002 0.000 0.895 282 D N 0.886 121.284 120.400 -0.002 0.000 2.431 282 D HA -0.015 4.626 4.640 0.002 0.000 0.213 282 D C 1.498 177.802 176.300 0.007 0.000 1.130 282 D CA 0.378 54.371 54.000 -0.012 0.000 0.834 282 D CB 0.131 40.896 40.800 -0.057 0.000 0.985 282 D HN 0.298 nan 8.370 nan 0.000 0.504 283 S N 0.487 116.224 115.700 0.062 0.000 2.382 283 S HA -0.132 4.339 4.470 0.002 0.000 0.228 283 S C 1.637 176.303 174.600 0.110 0.000 1.027 283 S CA 0.989 59.275 58.200 0.142 0.000 0.991 283 S CB -0.186 63.171 63.200 0.262 0.000 0.823 283 S HN 0.218 nan 8.310 nan 0.000 0.469 284 S N -0.483 115.259 115.700 0.071 0.000 2.835 284 S HA 0.427 4.898 4.470 0.002 0.000 0.248 284 S C 0.717 175.330 174.600 0.023 0.000 1.070 284 S CA -0.581 57.650 58.200 0.051 0.000 1.090 284 S CB -0.165 63.059 63.200 0.040 0.000 0.978 284 S HN 0.139 nan 8.310 nan 0.000 0.510 285 I N 2.332 122.916 120.570 0.024 0.000 2.193 285 I HA -0.038 4.133 4.170 0.002 0.000 0.240 285 I C 2.549 178.624 176.117 -0.071 0.000 1.084 285 I CA 0.959 62.258 61.300 -0.002 0.000 1.365 285 I CB -1.596 36.426 38.000 0.035 0.000 1.064 285 I HN 0.370 nan 8.210 nan 0.000 0.410 286 S N 1.171 116.884 115.700 0.022 0.000 2.370 286 S HA -0.174 4.297 4.470 0.002 0.000 0.226 286 S C 2.235 176.796 174.600 -0.064 0.000 1.033 286 S CA 1.298 59.531 58.200 0.055 0.000 1.011 286 S CB -0.516 62.779 63.200 0.158 0.000 0.852 286 S HN 0.535 nan 8.310 nan 0.000 0.457 287 A N 2.008 124.804 122.820 -0.040 0.000 1.865 287 A HA -0.012 4.309 4.320 0.002 0.000 0.217 287 A C 2.438 180.002 177.584 -0.035 0.000 1.191 287 A CA 1.986 54.007 52.037 -0.026 0.000 0.623 287 A CB -1.398 17.605 19.000 0.005 0.000 0.826 287 A HN 0.546 nan 8.150 nan 0.000 0.444 288 A N -0.158 122.610 122.820 -0.087 0.000 1.892 288 A HA -0.167 4.154 4.320 0.002 0.000 0.218 288 A C 2.145 179.562 177.584 -0.278 0.000 1.188 288 A CA 1.756 53.715 52.037 -0.130 0.000 0.631 288 A CB -0.755 18.174 19.000 -0.119 0.000 0.822 288 A HN 0.535 nan 8.150 nan 0.000 0.447 289 I N -0.339 119.923 120.570 -0.514 0.000 2.118 289 I HA -0.272 3.899 4.170 0.002 0.000 0.241 289 I C 2.766 178.798 176.117 -0.141 0.000 1.070 289 I CA 1.377 62.411 61.300 -0.445 0.000 1.327 289 I CB -0.812 37.013 38.000 -0.291 0.000 1.034 289 I HN 0.404 nan 8.210 nan 0.000 0.405 290 G N -0.329 108.414 108.800 -0.096 0.000 2.476 290 G HA2 -0.348 3.613 3.960 0.002 0.000 0.218 290 G HA3 -0.348 3.613 3.960 0.002 0.000 0.218 290 G C 1.640 176.529 174.900 -0.018 0.000 1.164 290 G CA 1.056 46.121 45.100 -0.058 0.000 0.768 290 G HN 0.357 nan 8.290 nan 0.000 0.560 291 Y N 1.944 122.196 120.300 -0.079 0.000 2.097 291 Y HA -0.051 4.500 4.550 0.002 0.000 0.282 291 Y C 3.042 178.928 175.900 -0.022 0.000 1.152 291 Y CA 1.719 59.792 58.100 -0.045 0.000 1.136 291 Y CB -0.584 37.855 38.460 -0.035 0.000 0.975 291 Y HN 0.264 nan 8.280 nan 0.000 0.498 292 A N 0.030 123.008 122.820 0.263 0.000 1.892 292 A HA -0.321 4.000 4.320 0.002 0.000 0.218 292 A C 2.216 179.839 177.584 0.066 0.000 1.188 292 A CA 2.184 54.343 52.037 0.203 0.000 0.631 292 A CB -1.105 18.031 19.000 0.227 0.000 0.822 292 A HN 0.660 nan 8.150 nan 0.000 0.447 293 E N -0.432 119.782 120.200 0.024 0.000 2.085 293 E HA -0.137 4.214 4.350 0.002 0.000 0.194 293 E C 2.169 178.741 176.600 -0.048 0.000 0.994 293 E CA 1.176 57.573 56.400 -0.005 0.000 0.801 293 E CB -0.285 29.406 29.700 -0.015 0.000 0.743 293 E HN 0.567 nan 8.360 nan 0.000 0.453 294 A N 0.337 123.096 122.820 -0.102 0.000 1.845 294 A HA -0.221 4.100 4.320 0.002 0.000 0.215 294 A C 2.487 179.979 177.584 -0.154 0.000 1.195 294 A CA 2.635 54.582 52.037 -0.150 0.000 0.616 294 A CB -1.346 17.512 19.000 -0.236 0.000 0.832 294 A HN 0.516 nan 8.150 nan 0.000 0.443 295 T N -4.078 110.354 114.554 -0.203 0.000 2.995 295 T HA 0.317 4.668 4.350 0.002 0.000 0.269 295 T C 1.645 176.316 174.700 -0.047 0.000 1.091 295 T CA 1.338 63.349 62.100 -0.149 0.000 1.128 295 T CB -0.261 68.520 68.868 -0.144 0.000 0.891 295 T HN 1.842 nan 8.240 nan 0.000 0.492 296 G N 1.453 110.242 108.800 -0.019 0.000 2.225 296 G HA2 -0.233 3.728 3.960 0.002 0.000 0.254 296 G HA3 -0.233 3.728 3.960 0.002 0.000 0.254 296 G C 0.154 175.078 174.900 0.040 0.000 0.988 296 G CA 0.085 45.191 45.100 0.010 0.000 0.625 296 G HN 0.686 nan 8.290 nan 0.000 0.527 297 I N 2.632 123.242 120.570 0.066 0.000 2.692 297 I HA 0.219 4.390 4.170 0.002 0.000 0.284 297 I C -1.678 174.505 176.117 0.110 0.000 1.159 297 I CA -1.653 59.703 61.300 0.093 0.000 1.423 297 I CB 0.600 38.682 38.000 0.137 0.000 1.380 297 I HN -0.061 nan 8.210 nan 0.000 0.580 298 P HA 0.026 nan 4.420 nan 0.000 0.276 298 P C -0.962 176.418 177.300 0.133 0.000 1.230 298 P CA -0.140 63.015 63.100 0.092 0.000 0.776 298 P CB 0.305 32.032 31.700 0.045 0.000 0.888 299 Y N 3.728 124.050 120.300 0.037 0.000 2.359 299 Y HA 0.214 4.765 4.550 0.002 0.000 0.334 299 Y C 0.198 176.110 175.900 0.020 0.000 1.058 299 Y CA -0.076 58.045 58.100 0.035 0.000 1.244 299 Y CB 0.290 38.773 38.460 0.038 0.000 1.187 299 Y HN 0.360 nan 8.280 nan 0.000 0.510 300 E N 5.866 125.728 120.200 -0.564 0.000 2.336 300 E HA 0.341 4.692 4.350 0.002 0.000 0.267 300 E C -1.033 175.196 176.600 -0.619 0.000 0.906 300 E CA -0.962 55.138 56.400 -0.500 0.000 0.781 300 E CB 2.016 31.587 29.700 -0.215 0.000 1.261 300 E HN 0.655 nan 8.360 nan 0.000 0.436 301 L N 1.725 122.716 121.223 -0.386 0.000 2.389 301 L HA 0.298 4.639 4.340 0.002 0.000 0.265 301 L C 1.229 178.017 176.870 -0.137 0.000 1.167 301 L CA -0.200 54.498 54.840 -0.237 0.000 1.045 301 L CB -0.045 41.921 42.059 -0.155 0.000 1.351 301 L HN 0.693 nan 8.230 nan 0.000 0.419 302 G N 3.351 112.084 108.800 -0.111 0.000 2.985 302 G HA2 0.286 4.247 3.960 0.002 0.000 0.209 302 G HA3 0.286 4.247 3.960 0.002 0.000 0.209 302 G C 0.389 175.262 174.900 -0.046 0.000 1.165 302 G CA 0.115 45.174 45.100 -0.069 0.000 0.776 302 G HN 0.367 nan 8.290 nan 0.000 0.541 303 L N 0.732 121.932 121.223 -0.039 0.000 2.445 303 L HA 0.524 4.865 4.340 0.002 0.000 0.262 303 L C -1.246 175.609 176.870 -0.025 0.000 0.974 303 L CA -0.964 53.860 54.840 -0.026 0.000 0.822 303 L CB 2.720 44.770 42.059 -0.015 0.000 1.339 303 L HN -0.167 nan 8.230 nan 0.000 0.409 304 I N 2.365 122.920 120.570 -0.025 0.000 2.545 304 I HA 0.358 4.529 4.170 0.002 0.000 0.292 304 I C -0.351 175.747 176.117 -0.032 0.000 1.040 304 I CA -0.613 60.671 61.300 -0.027 0.000 1.068 304 I CB 2.125 40.111 38.000 -0.024 0.000 1.251 304 I HN 0.570 nan 8.210 nan 0.000 0.424 305 K N 5.143 125.519 120.400 -0.040 0.000 2.240 305 K HA 0.220 4.541 4.320 0.002 0.000 0.271 305 K C 0.034 176.591 176.600 -0.072 0.000 1.018 305 K CA -0.546 55.706 56.287 -0.058 0.000 0.874 305 K CB 0.819 33.283 32.500 -0.060 0.000 1.098 305 K HN 0.486 nan 8.250 nan 0.000 0.458 306 N N 3.600 122.251 118.700 -0.081 0.000 2.440 306 N HA -0.066 4.675 4.740 0.002 0.000 0.265 306 N C 0.673 176.104 175.510 -0.131 0.000 1.239 306 N CA 0.459 53.464 53.050 -0.074 0.000 0.909 306 N CB 0.780 39.215 38.487 -0.085 0.000 1.066 306 N HN 0.665 nan 8.380 nan 0.000 0.474 307 R N 3.324 123.709 120.500 -0.191 0.000 2.285 307 R HA -0.106 4.235 4.340 0.002 0.000 0.213 307 R C -0.075 175.881 176.300 -0.573 0.000 1.068 307 R CA 1.239 57.072 56.100 -0.446 0.000 1.004 307 R CB 0.113 30.008 30.300 -0.675 0.000 0.873 307 R HN 0.626 nan 8.270 nan 0.000 0.467 308 Y N -1.289 118.963 120.300 -0.081 0.000 2.716 308 Y HA 0.236 4.788 4.550 0.002 0.000 0.260 308 Y C -0.077 175.764 175.900 -0.098 0.000 1.141 308 Y CA -0.539 57.529 58.100 -0.053 0.000 1.168 308 Y CB 1.379 39.832 38.460 -0.012 0.000 1.189 308 Y HN -0.220 nan 8.280 nan 0.000 0.549 309 V N 1.330 121.175 119.914 -0.116 0.000 2.525 309 V HA 0.296 4.417 4.120 0.002 0.000 0.326 309 V C 1.195 177.242 176.094 -0.079 0.000 1.477 309 V CA -0.268 61.852 62.300 -0.301 0.000 1.579 309 V CB -0.723 30.758 31.823 -0.570 0.000 1.489 309 V HN 0.527 nan 8.190 nan 0.000 0.541 310 G N 2.050 110.880 108.800 0.050 0.000 2.583 310 G HA2 0.106 4.067 3.960 0.002 0.000 0.275 310 G HA3 0.106 4.067 3.960 0.002 0.000 0.275 310 G C 1.022 175.995 174.900 0.122 0.000 1.342 310 G CA -0.124 45.020 45.100 0.073 0.000 1.030 310 G HN 0.674 nan 8.290 nan 0.000 0.520 311 R N -1.809 118.743 120.500 0.087 0.000 2.189 311 R HA -0.039 4.302 4.340 0.002 0.000 0.223 311 R C 2.037 178.400 176.300 0.105 0.000 1.092 311 R CA 1.747 57.900 56.100 0.088 0.000 0.989 311 R CB -0.992 29.337 30.300 0.049 0.000 0.876 311 R HN 0.390 nan 8.270 nan 0.000 0.457 312 T N 0.766 115.388 114.554 0.113 0.000 2.803 312 T HA -0.165 4.186 4.350 0.002 0.000 0.269 312 T C 0.514 175.285 174.700 0.118 0.000 1.052 312 T CA 0.667 62.827 62.100 0.100 0.000 1.136 312 T CB -0.411 68.518 68.868 0.102 0.000 0.864 312 T HN 0.252 nan 8.240 nan 0.000 0.467 313 F N 2.690 122.657 119.950 0.027 0.000 2.602 313 F HA 0.250 4.778 4.527 0.002 0.000 0.385 313 F C 0.209 176.020 175.800 0.018 0.000 1.063 313 F CA -1.590 56.426 58.000 0.027 0.000 1.233 313 F CB -0.122 38.899 39.000 0.034 0.000 1.067 313 F HN 0.036 nan 8.300 nan 0.000 0.564 314 I N 6.878 127.001 120.570 -0.746 0.000 2.505 314 I HA 0.005 4.176 4.170 0.002 0.000 0.287 314 I C 0.206 175.849 176.117 -0.790 0.000 1.104 314 I CA -0.445 60.497 61.300 -0.597 0.000 1.387 314 I CB 0.226 37.973 38.000 -0.421 0.000 1.404 314 I HN 0.439 nan 8.210 nan 0.000 0.528 315 Q N 8.361 127.973 119.800 -0.314 0.000 2.274 315 Q HA 0.163 4.504 4.340 0.002 0.000 0.280 315 Q C -1.994 173.939 176.000 -0.110 0.000 1.047 315 Q CA -1.589 54.151 55.803 -0.104 0.000 0.907 315 Q CB 0.188 28.932 28.738 0.011 0.000 1.171 315 Q HN 0.359 nan 8.270 nan 0.000 0.381 316 P HA -0.070 nan 4.420 nan 0.000 0.264 316 P C -0.167 177.129 177.300 -0.007 0.000 1.183 316 P CA 0.092 63.183 63.100 -0.014 0.000 0.763 316 P CB 0.376 32.105 31.700 0.049 0.000 0.807 317 S N 2.392 118.082 115.700 -0.017 0.000 2.559 317 S HA -0.070 4.401 4.470 0.002 0.000 0.282 317 S C 1.311 175.913 174.600 0.003 0.000 1.336 317 S CA -0.036 58.158 58.200 -0.010 0.000 1.037 317 S CB 0.241 63.434 63.200 -0.012 0.000 0.853 317 S HN 0.477 nan 8.310 nan 0.000 0.523 318 Q N 2.165 121.968 119.800 0.005 0.000 2.226 318 Q HA -0.094 4.247 4.340 0.002 0.000 0.204 318 Q C 2.470 178.474 176.000 0.007 0.000 0.975 318 Q CA 1.450 57.258 55.803 0.009 0.000 0.866 318 Q CB -0.543 28.200 28.738 0.008 0.000 0.915 318 Q HN 0.944 nan 8.270 nan 0.000 0.440 319 A N 0.952 123.775 122.820 0.004 0.000 1.930 319 A HA -0.113 4.208 4.320 0.002 0.000 0.217 319 A C 2.046 179.632 177.584 0.005 0.000 1.175 319 A CA 0.864 52.903 52.037 0.003 0.000 0.627 319 A CB -0.521 18.479 19.000 0.000 0.000 0.815 319 A HN 0.288 nan 8.150 nan 0.000 0.443 320 L N -0.903 120.323 121.223 0.005 0.000 2.083 320 L HA -0.189 4.152 4.340 0.002 0.000 0.209 320 L C 2.867 179.746 176.870 0.015 0.000 1.083 320 L CA 1.342 56.188 54.840 0.009 0.000 0.752 320 L CB -0.414 41.650 42.059 0.008 0.000 0.899 320 L HN 0.389 nan 8.230 nan 0.000 0.433 321 R N -0.063 120.448 120.500 0.018 0.000 2.092 321 R HA -0.161 4.180 4.340 0.002 0.000 0.231 321 R C 2.048 178.357 176.300 0.014 0.000 1.119 321 R CA 1.208 57.322 56.100 0.022 0.000 0.970 321 R CB -0.267 30.049 30.300 0.026 0.000 0.864 321 R HN 0.447 nan 8.270 nan 0.000 0.440 322 E N 0.487 120.693 120.200 0.010 0.000 2.153 322 E HA -0.180 4.171 4.350 0.002 0.000 0.194 322 E C 2.073 178.676 176.600 0.006 0.000 0.988 322 E CA 0.863 57.267 56.400 0.007 0.000 0.811 322 E CB 0.114 29.817 29.700 0.005 0.000 0.746 322 E HN 0.288 nan 8.360 nan 0.000 0.466 323 Q N -0.991 118.813 119.800 0.007 0.000 2.172 323 Q HA -0.035 4.306 4.340 0.002 0.000 0.200 323 Q C 1.575 177.579 176.000 0.008 0.000 0.964 323 Q CA 1.416 57.223 55.803 0.006 0.000 0.855 323 Q CB 0.447 29.189 28.738 0.007 0.000 0.918 323 Q HN 0.432 nan 8.270 nan 0.000 0.444 324 G N -0.501 108.306 108.800 0.011 0.000 2.200 324 G HA2 -0.148 3.813 3.960 0.002 0.000 0.145 324 G HA3 -0.148 3.813 3.960 0.002 0.000 0.145 324 G C -0.126 174.785 174.900 0.019 0.000 1.021 324 G CA -0.080 45.027 45.100 0.012 0.000 0.720 324 G HN 0.120 nan 8.290 nan 0.000 0.494 325 V N 3.088 123.018 119.914 0.026 0.000 2.529 325 V HA 0.380 4.501 4.120 0.002 0.000 0.292 325 V C 0.914 177.038 176.094 0.051 0.000 1.028 325 V CA -0.268 62.056 62.300 0.042 0.000 1.074 325 V CB 0.682 32.533 31.823 0.047 0.000 0.958 325 V HN 0.320 nan 8.190 nan 0.000 0.481 326 R N 3.866 124.399 120.500 0.054 0.000 2.549 326 R HA 0.586 4.927 4.340 0.002 0.000 0.267 326 R C 0.140 176.489 176.300 0.082 0.000 1.045 326 R CA -0.577 55.551 56.100 0.047 0.000 1.115 326 R CB 1.023 31.335 30.300 0.021 0.000 1.121 326 R HN 0.599 nan 8.270 nan 0.000 0.543 327 M N 0.643 120.276 119.600 0.055 0.000 2.808 327 M HA 0.209 4.690 4.480 0.002 0.000 0.184 327 M C 1.935 178.155 176.300 -0.133 0.000 1.446 327 M CA 0.932 56.251 55.300 0.031 0.000 1.397 327 M CB -0.285 32.366 32.600 0.084 0.000 0.918 327 M HN 0.443 nan 8.290 nan 0.000 0.515 328 K N -0.185 120.147 120.400 -0.113 0.000 2.128 328 K HA 0.254 4.575 4.320 0.002 0.000 0.202 328 K C -0.183 176.361 176.600 -0.093 0.000 1.050 328 K CA 0.579 56.778 56.287 -0.148 0.000 0.966 328 K CB 0.431 32.865 32.500 -0.110 0.000 0.759 328 K HN 0.157 nan 8.250 nan 0.000 0.454 329 L N 0.439 121.628 121.223 -0.056 0.000 2.341 329 L HA 0.337 4.678 4.340 0.002 0.000 0.267 329 L C -0.582 176.271 176.870 -0.027 0.000 1.009 329 L CA -0.852 53.965 54.840 -0.039 0.000 0.819 329 L CB 2.077 44.118 42.059 -0.030 0.000 1.323 329 L HN 0.084 nan 8.230 nan 0.000 0.425 330 S N 0.565 116.251 115.700 -0.024 0.000 2.607 330 S HA 0.845 5.316 4.470 0.002 0.000 0.273 330 S C -0.918 173.669 174.600 -0.021 0.000 1.148 330 S CA -0.793 57.397 58.200 -0.018 0.000 0.833 330 S CB 1.831 65.025 63.200 -0.011 0.000 1.130 330 S HN 0.733 nan 8.310 nan 0.000 0.470 331 A N 1.125 123.933 122.820 -0.021 0.000 2.331 331 A HA 0.656 4.977 4.320 0.002 0.000 0.283 331 A C -0.199 177.371 177.584 -0.024 0.000 1.142 331 A CA -0.718 51.304 52.037 -0.025 0.000 0.812 331 A CB 0.302 19.286 19.000 -0.026 0.000 1.074 331 A HN 1.111 nan 8.150 nan 0.000 0.497 332 V N 4.879 124.776 119.914 -0.030 0.000 2.356 332 V HA 0.091 4.212 4.120 0.002 0.000 0.258 332 V C 1.738 177.815 176.094 -0.029 0.000 1.065 332 V CA 0.134 62.416 62.300 -0.030 0.000 0.935 332 V CB 0.014 31.813 31.823 -0.039 0.000 1.061 332 V HN 1.089 nan 8.190 nan 0.000 0.484 333 R N 3.878 124.364 120.500 -0.023 0.000 2.189 333 R HA -0.021 4.320 4.340 0.002 0.000 0.218 333 R C 1.890 178.177 176.300 -0.021 0.000 1.074 333 R CA 1.417 57.504 56.100 -0.022 0.000 0.991 333 R CB -0.384 29.906 30.300 -0.018 0.000 0.883 333 R HN 0.632 nan 8.270 nan 0.000 0.457 334 G N 0.658 109.445 108.800 -0.022 0.000 2.549 334 G HA2 -0.189 3.772 3.960 0.002 0.000 0.222 334 G HA3 -0.189 3.772 3.960 0.002 0.000 0.222 334 G C 1.153 176.037 174.900 -0.027 0.000 1.100 334 G CA 1.061 46.147 45.100 -0.022 0.000 0.739 334 G HN 0.282 nan 8.290 nan 0.000 0.577 335 V N -0.754 119.141 119.914 -0.032 0.000 3.250 335 V HA 0.038 4.159 4.120 0.002 0.000 0.240 335 V C 2.364 178.437 176.094 -0.034 0.000 1.275 335 V CA 1.014 63.291 62.300 -0.040 0.000 1.206 335 V CB 1.083 32.872 31.823 -0.057 0.000 0.976 335 V HN 0.307 nan 8.190 nan 0.000 0.467 336 V N -2.086 117.809 119.914 -0.031 0.000 3.565 336 V HA 0.310 4.431 4.120 0.002 0.000 0.260 336 V C 0.914 176.994 176.094 -0.023 0.000 1.231 336 V CA 0.243 62.526 62.300 -0.028 0.000 1.100 336 V CB 0.010 31.813 31.823 -0.033 0.000 0.807 336 V HN 0.474 nan 8.190 nan 0.000 0.454 337 E N 1.569 121.756 120.200 -0.021 0.000 2.493 337 E HA 0.275 4.626 4.350 0.002 0.000 0.255 337 E C 1.358 177.949 176.600 -0.014 0.000 0.999 337 E CA 0.982 57.372 56.400 -0.017 0.000 0.934 337 E CB -0.013 29.678 29.700 -0.015 0.000 0.940 337 E HN 0.850 nan 8.360 nan 0.000 0.473 338 G N 4.116 112.908 108.800 -0.013 0.000 2.184 338 G HA2 -0.245 3.716 3.960 0.002 0.000 0.264 338 G HA3 -0.245 3.716 3.960 0.002 0.000 0.264 338 G C 0.010 174.907 174.900 -0.006 0.000 0.975 338 G CA 0.431 45.526 45.100 -0.009 0.000 0.642 338 G HN 0.475 nan 8.290 nan 0.000 0.536 339 K N 0.561 120.956 120.400 -0.008 0.000 2.095 339 K HA 0.522 4.843 4.320 0.002 0.000 0.252 339 K C 0.699 177.297 176.600 -0.002 0.000 0.977 339 K CA -0.732 55.554 56.287 -0.002 0.000 0.900 339 K CB 1.062 33.560 32.500 -0.003 0.000 1.060 339 K HN 0.620 nan 8.250 nan 0.000 0.449 340 R N 0.021 120.531 120.500 0.017 0.000 2.294 340 R HA 0.449 4.790 4.340 0.002 0.000 0.319 340 R C -0.851 175.476 176.300 0.044 0.000 0.984 340 R CA -0.685 55.430 56.100 0.025 0.000 0.861 340 R CB 0.529 30.872 30.300 0.071 0.000 1.104 340 R HN 0.157 nan 8.270 nan 0.000 0.451 341 V N 3.826 123.741 119.914 0.002 0.000 2.459 341 V HA 0.246 4.367 4.120 0.002 0.000 0.295 341 V C -0.028 176.072 176.094 0.009 0.000 1.029 341 V CA -0.947 61.351 62.300 -0.003 0.000 0.874 341 V CB 1.974 33.770 31.823 -0.044 0.000 0.985 341 V HN 0.574 nan 8.190 nan 0.000 0.438 342 V N 5.886 125.813 119.914 0.023 0.000 2.385 342 V HA 0.354 4.475 4.120 0.002 0.000 0.269 342 V C 0.233 176.264 176.094 -0.104 0.000 1.043 342 V CA -0.262 62.008 62.300 -0.050 0.000 0.906 342 V CB 1.291 33.017 31.823 -0.163 0.000 0.995 342 V HN 0.796 nan 8.190 nan 0.000 0.467 343 M N 6.653 126.184 119.600 -0.114 0.000 2.061 343 M HA 0.412 4.893 4.480 0.002 0.000 0.346 343 M C -1.024 175.188 176.300 -0.148 0.000 1.112 343 M CA -0.254 54.985 55.300 -0.103 0.000 1.021 343 M CB 1.234 33.784 32.600 -0.084 0.000 1.530 343 M HN 0.409 nan 8.290 nan 0.000 0.437 344 V N 5.324 125.152 119.914 -0.143 0.000 2.406 344 V HA 0.326 4.447 4.120 0.002 0.000 0.272 344 V C -0.129 175.919 176.094 -0.076 0.000 1.043 344 V CA -0.467 61.742 62.300 -0.152 0.000 0.915 344 V CB 1.446 33.175 31.823 -0.156 0.000 0.988 344 V HN 0.690 nan 8.190 nan 0.000 0.466 345 D N 2.271 122.623 120.400 -0.079 0.000 2.527 345 D HA 0.241 4.882 4.640 0.002 0.000 0.233 345 D C 0.821 177.116 176.300 -0.009 0.000 1.063 345 D CA -0.525 53.453 54.000 -0.037 0.000 0.880 345 D CB 2.216 42.985 40.800 -0.052 0.000 1.457 345 D HN 0.671 nan 8.370 nan 0.000 0.475 346 D N 0.463 120.890 120.400 0.045 0.000 2.144 346 D HA -0.111 4.530 4.640 0.002 0.000 0.199 346 D C 0.259 176.615 176.300 0.093 0.000 0.984 346 D CA 0.653 54.711 54.000 0.096 0.000 0.834 346 D CB 0.205 41.124 40.800 0.198 0.000 0.955 346 D HN 0.264 nan 8.370 nan 0.000 0.465 347 S N -1.132 114.598 115.700 0.050 0.000 2.615 347 S HA 0.599 5.070 4.470 0.002 0.000 0.268 347 S C -1.228 173.400 174.600 0.045 0.000 1.146 347 S CA -1.101 57.153 58.200 0.089 0.000 0.818 347 S CB 1.437 64.685 63.200 0.080 0.000 1.111 347 S HN 0.144 nan 8.310 nan 0.000 0.465 348 I N 1.378 122.025 120.570 0.129 0.000 2.582 348 I HA 0.547 4.718 4.170 0.002 0.000 0.292 348 I C -0.173 175.980 176.117 0.060 0.000 1.066 348 I CA -0.777 60.575 61.300 0.086 0.000 1.053 348 I CB 2.176 40.276 38.000 0.166 0.000 1.241 348 I HN 0.619 nan 8.210 nan 0.000 0.421 349 V N 4.568 124.475 119.914 -0.013 0.000 3.938 349 V HA 0.150 4.271 4.120 0.002 0.000 0.193 349 V C 1.774 177.833 176.094 -0.059 0.000 1.148 349 V CA 0.110 62.380 62.300 -0.049 0.000 1.354 349 V CB -0.278 31.492 31.823 -0.089 0.000 1.627 349 V HN 0.685 nan 8.190 nan 0.000 0.512 350 R N 0.805 121.260 120.500 -0.075 0.000 2.115 350 R HA 0.179 4.520 4.340 0.002 0.000 0.226 350 R C 1.674 177.927 176.300 -0.077 0.000 1.100 350 R CA 1.166 57.218 56.100 -0.080 0.000 0.980 350 R CB -0.260 29.991 30.300 -0.082 0.000 0.875 350 R HN 0.787 nan 8.270 nan 0.000 0.445 351 G N -0.601 108.164 108.800 -0.058 0.000 2.194 351 G HA2 -0.280 3.681 3.960 0.002 0.000 0.236 351 G HA3 -0.280 3.681 3.960 0.002 0.000 0.236 351 G C 0.968 175.835 174.900 -0.055 0.000 0.987 351 G CA 0.577 45.645 45.100 -0.054 0.000 0.635 351 G HN 0.325 nan 8.290 nan 0.000 0.520 352 T N 0.921 115.443 114.554 -0.053 0.000 2.857 352 T HA -0.026 4.325 4.350 0.002 0.000 0.266 352 T C 2.563 177.241 174.700 -0.036 0.000 1.048 352 T CA 2.284 64.358 62.100 -0.043 0.000 1.139 352 T CB -0.341 68.504 68.868 -0.038 0.000 0.874 352 T HN 0.449 nan 8.240 nan 0.000 0.455 353 T N 1.998 116.530 114.554 -0.037 0.000 2.708 353 T HA -0.098 4.253 4.350 0.002 0.000 0.266 353 T C 2.376 177.053 174.700 -0.037 0.000 1.037 353 T CA 1.605 63.685 62.100 -0.033 0.000 1.146 353 T CB -0.379 68.468 68.868 -0.034 0.000 0.865 353 T HN 0.388 nan 8.240 nan 0.000 0.435 354 S N 1.091 116.764 115.700 -0.044 0.000 2.383 354 S HA -0.054 4.417 4.470 0.002 0.000 0.227 354 S C 1.993 176.563 174.600 -0.050 0.000 1.026 354 S CA 0.705 58.873 58.200 -0.053 0.000 0.981 354 S CB -0.239 62.924 63.200 -0.063 0.000 0.818 354 S HN 0.407 nan 8.310 nan 0.000 0.472 355 R N 1.504 121.977 120.500 -0.044 0.000 2.070 355 R HA -0.025 4.316 4.340 0.002 0.000 0.233 355 R C 2.482 178.761 176.300 -0.035 0.000 1.137 355 R CA 1.222 57.298 56.100 -0.040 0.000 0.945 355 R CB -0.151 30.127 30.300 -0.037 0.000 0.845 355 R HN 0.305 nan 8.270 nan 0.000 0.430 356 R N 0.184 120.665 120.500 -0.030 0.000 2.083 356 R HA -0.117 4.224 4.340 0.002 0.000 0.237 356 R C 2.398 178.681 176.300 -0.028 0.000 1.137 356 R CA 1.949 58.034 56.100 -0.024 0.000 0.951 356 R CB -0.421 29.867 30.300 -0.019 0.000 0.851 356 R HN 0.312 nan 8.270 nan 0.000 0.434 357 I N 0.236 120.786 120.570 -0.033 0.000 2.286 357 I HA -0.257 3.914 4.170 0.002 0.000 0.248 357 I C 2.208 178.299 176.117 -0.043 0.000 1.115 357 I CA 1.076 62.354 61.300 -0.036 0.000 1.392 357 I CB -0.229 37.748 38.000 -0.039 0.000 1.065 357 I HN 0.019 nan 8.210 nan 0.000 0.418 358 V N 0.561 120.446 119.914 -0.049 0.000 2.358 358 V HA -0.264 3.857 4.120 0.002 0.000 0.246 358 V C 2.499 178.564 176.094 -0.048 0.000 1.047 358 V CA 2.413 64.679 62.300 -0.057 0.000 1.035 358 V CB -0.826 30.960 31.823 -0.062 0.000 0.658 358 V HN 0.468 nan 8.190 nan 0.000 0.452 359 T N -0.113 114.418 114.554 -0.037 0.000 2.708 359 T HA -0.203 4.148 4.350 0.002 0.000 0.266 359 T C 1.901 176.584 174.700 -0.027 0.000 1.037 359 T CA 1.816 63.898 62.100 -0.030 0.000 1.146 359 T CB -0.297 68.558 68.868 -0.023 0.000 0.865 359 T HN 0.312 nan 8.240 nan 0.000 0.435 360 M N 0.447 120.032 119.600 -0.026 0.000 2.149 360 M HA -0.029 4.452 4.480 0.002 0.000 0.261 360 M C 2.226 178.510 176.300 -0.027 0.000 1.064 360 M CA 1.503 56.789 55.300 -0.022 0.000 1.102 360 M CB -0.580 32.008 32.600 -0.021 0.000 1.369 360 M HN 0.193 nan 8.290 nan 0.000 0.408 361 L N -0.738 120.464 121.223 -0.035 0.000 2.141 361 L HA -0.178 4.163 4.340 0.002 0.000 0.209 361 L C 2.550 179.396 176.870 -0.040 0.000 1.094 361 L CA 1.201 56.017 54.840 -0.040 0.000 0.763 361 L CB -0.378 41.650 42.059 -0.051 0.000 0.908 361 L HN 0.261 nan 8.230 nan 0.000 0.437 362 R N -0.285 120.191 120.500 -0.041 0.000 2.115 362 R HA -0.111 4.230 4.340 0.002 0.000 0.226 362 R C 1.984 178.267 176.300 -0.028 0.000 1.100 362 R CA 0.864 56.941 56.100 -0.038 0.000 0.980 362 R CB 0.001 30.277 30.300 -0.039 0.000 0.875 362 R HN 0.360 nan 8.270 nan 0.000 0.445 363 E N 0.003 120.189 120.200 -0.024 0.000 2.347 363 E HA -0.055 4.296 4.350 0.002 0.000 0.196 363 E C 1.232 177.821 176.600 -0.017 0.000 1.008 363 E CA 0.710 57.100 56.400 -0.018 0.000 0.852 363 E CB 0.221 29.913 29.700 -0.014 0.000 0.783 363 E HN 0.300 nan 8.360 nan 0.000 0.505 364 A N 0.158 122.966 122.820 -0.021 0.000 2.278 364 A HA 0.292 4.613 4.320 0.002 0.000 0.212 364 A C 1.490 179.061 177.584 -0.021 0.000 1.213 364 A CA 0.635 52.660 52.037 -0.020 0.000 0.840 364 A CB -0.252 18.734 19.000 -0.023 0.000 0.866 364 A HN 0.274 nan 8.150 nan 0.000 0.489 365 G N -1.554 107.233 108.800 -0.022 0.000 2.149 365 G HA2 0.101 4.062 3.960 0.002 0.000 0.235 365 G HA3 0.101 4.062 3.960 0.002 0.000 0.235 365 G C 0.362 175.247 174.900 -0.024 0.000 1.018 365 G CA 0.251 45.338 45.100 -0.021 0.000 0.728 365 G HN 1.582 nan 8.290 nan 0.000 0.508 366 A N 0.029 122.830 122.820 -0.031 0.000 2.477 366 A HA 0.667 4.988 4.320 0.002 0.000 0.246 366 A C 1.670 179.229 177.584 -0.040 0.000 1.078 366 A CA 1.335 53.349 52.037 -0.037 0.000 0.770 366 A CB 0.309 19.279 19.000 -0.050 0.000 1.011 366 A HN 1.496 nan 8.150 nan 0.000 0.494 367 T N 0.116 114.649 114.554 -0.034 0.000 2.978 367 T HA 0.139 4.490 4.350 0.002 0.000 0.262 367 T C 0.444 175.113 174.700 -0.051 0.000 1.063 367 T CA 1.138 63.220 62.100 -0.030 0.000 1.140 367 T CB -0.131 68.730 68.868 -0.011 0.000 0.886 367 T HN 0.704 nan 8.240 nan 0.000 0.470 368 E N 0.263 120.415 120.200 -0.080 0.000 2.293 368 E HA 0.615 4.966 4.350 0.002 0.000 0.270 368 E C -1.770 174.658 176.600 -0.287 0.000 0.879 368 E CA -0.963 55.324 56.400 -0.188 0.000 0.756 368 E CB 3.036 32.651 29.700 -0.141 0.000 1.208 368 E HN 0.027 nan 8.360 nan 0.000 0.428 369 V N 2.890 122.570 119.914 -0.390 0.000 2.407 369 V HA 0.263 4.384 4.120 0.002 0.000 0.291 369 V C -0.792 174.986 176.094 -0.528 0.000 1.018 369 V CA -0.901 61.183 62.300 -0.359 0.000 0.842 369 V CB 1.115 32.825 31.823 -0.189 0.000 0.996 369 V HN 0.660 nan 8.190 nan 0.000 0.426 370 H N 3.539 122.570 119.070 -0.065 0.000 2.673 370 H HA 0.415 4.972 4.556 0.002 0.000 0.293 370 H C -0.454 174.798 175.328 -0.128 0.000 1.065 370 H CA -0.418 55.581 56.048 -0.080 0.000 1.236 370 H CB 1.811 31.533 29.762 -0.067 0.000 1.389 370 H HN 0.413 nan 8.280 nan 0.000 0.481 371 V N 5.007 124.887 119.914 -0.057 0.000 2.432 371 V HA 0.152 4.273 4.120 0.002 0.000 0.271 371 V C 0.461 176.454 176.094 -0.168 0.000 1.046 371 V CA -0.261 61.963 62.300 -0.126 0.000 0.945 371 V CB 0.643 32.382 31.823 -0.140 0.000 0.992 371 V HN 0.520 nan 8.190 nan 0.000 0.471 372 K N 5.797 126.070 120.400 -0.211 0.000 2.535 372 K HA 0.527 4.848 4.320 0.002 0.000 0.253 372 K C -1.314 175.155 176.600 -0.218 0.000 0.953 372 K CA -0.684 55.471 56.287 -0.220 0.000 0.863 372 K CB 2.293 34.639 32.500 -0.256 0.000 1.111 372 K HN 0.405 nan 8.250 nan 0.000 0.431 373 I N 2.605 123.005 120.570 -0.283 0.000 2.331 373 I HA 0.037 4.208 4.170 0.002 0.000 0.292 373 I C 1.377 177.458 176.117 -0.060 0.000 0.998 373 I CA -0.248 60.919 61.300 -0.222 0.000 1.267 373 I CB 1.238 38.967 38.000 -0.452 0.000 1.386 373 I HN 0.562 nan 8.210 nan 0.000 0.476 374 S N 3.697 119.398 115.700 0.001 0.000 2.871 374 S HA 0.234 4.705 4.470 0.002 0.000 0.254 374 S C 0.314 174.950 174.600 0.061 0.000 1.088 374 S CA -0.372 57.851 58.200 0.037 0.000 1.166 374 S CB -0.681 62.544 63.200 0.042 0.000 0.826 374 S HN 0.731 nan 8.310 nan 0.000 0.471 375 S N -0.887 114.871 115.700 0.096 0.000 2.547 375 S HA 0.703 5.174 4.470 0.002 0.000 0.270 375 S C -3.558 171.103 174.600 0.101 0.000 1.150 375 S CA -1.492 56.742 58.200 0.056 0.000 0.850 375 S CB 1.108 64.445 63.200 0.229 0.000 1.118 375 S HN 0.131 nan 8.310 nan 0.000 0.461 376 P HA 0.384 nan 4.420 nan 0.000 0.272 376 P C -2.632 174.615 177.300 -0.087 0.000 1.230 376 P CA -1.070 61.883 63.100 -0.245 0.000 0.788 376 P CB -0.532 30.822 31.700 -0.577 0.000 0.949 377 P HA 0.084 nan 4.420 nan 0.000 0.268 377 P C -0.368 176.930 177.300 -0.002 0.000 1.208 377 P CA 0.695 63.431 63.100 -0.608 0.000 0.777 377 P CB 0.176 31.371 31.700 -0.841 0.000 0.875 378 I N 1.800 122.377 120.570 0.011 0.000 2.337 378 I HA 0.295 4.466 4.170 0.002 0.000 0.285 378 I C 0.885 176.923 176.117 -0.132 0.000 1.041 378 I CA -0.034 61.259 61.300 -0.013 0.000 1.199 378 I CB 0.925 38.908 38.000 -0.027 0.000 1.370 378 I HN 0.365 nan 8.210 nan 0.000 0.470 379 A N 5.450 128.131 122.820 -0.231 0.000 2.419 379 A HA 0.281 4.602 4.320 0.002 0.000 0.233 379 A C 0.388 177.551 177.584 -0.703 0.000 1.217 379 A CA 0.216 52.000 52.037 -0.422 0.000 0.944 379 A CB 0.212 18.936 19.000 -0.459 0.000 1.025 379 A HN 0.604 nan 8.150 nan 0.000 0.524 380 H N -0.299 118.734 119.070 -0.061 0.000 2.690 380 H HA 0.402 4.959 4.556 0.002 0.000 0.368 380 H C -2.887 172.400 175.328 -0.069 0.000 1.150 380 H CA -2.268 53.767 56.048 -0.021 0.000 1.174 380 H CB 1.154 30.897 29.762 -0.031 0.000 1.684 380 H HN -0.007 nan 8.280 nan 0.000 0.538 381 P HA -0.049 nan 4.420 nan 0.000 0.268 381 P C -0.060 177.101 177.300 -0.232 0.000 1.208 381 P CA -0.013 62.981 63.100 -0.176 0.000 0.777 381 P CB 0.652 32.152 31.700 -0.333 0.000 0.875 382 C N 2.683 121.749 119.300 -0.390 0.000 2.366 382 C HA 0.543 5.004 4.460 0.002 0.000 0.345 382 C C 0.309 174.878 174.990 -0.701 0.000 1.209 382 C CA -0.215 58.612 59.018 -0.319 0.000 2.050 382 C CB -0.859 26.762 27.740 -0.199 0.000 2.359 382 C HN 0.525 nan 8.230 nan 0.000 0.527 383 F N 2.514 122.257 119.950 -0.346 0.000 2.772 383 F HA 0.340 4.868 4.527 0.002 0.000 0.316 383 F C 0.038 175.452 175.800 -0.643 0.000 1.114 383 F CA -0.147 57.520 58.000 -0.555 0.000 1.191 383 F CB -0.023 38.532 39.000 -0.741 0.000 1.065 383 F HN 0.619 nan 8.300 nan 0.000 0.534 384 Y N -0.162 120.174 120.300 0.061 0.000 2.720 384 Y HA 0.651 5.201 4.550 0.001 0.000 0.268 384 Y C 0.778 176.622 175.900 -0.094 0.000 1.142 384 Y CA -1.009 57.100 58.100 0.016 0.000 1.193 384 Y CB 0.837 39.301 38.460 0.008 0.000 1.176 384 Y HN -0.041 nan 8.280 nan 0.000 0.542 385 G N -0.594 108.178 108.800 -0.047 0.000 2.378 385 G HA2 0.169 4.130 3.960 0.002 0.000 0.302 385 G HA3 0.169 4.130 3.960 0.002 0.000 0.302 385 G C 0.156 174.926 174.900 -0.217 0.000 1.669 385 G CA -0.824 44.176 45.100 -0.168 0.000 0.920 385 G HN 0.095 nan 8.290 nan 0.000 0.697 386 I N 0.688 121.129 120.570 -0.215 0.000 2.286 386 I HA -0.116 4.055 4.170 0.002 0.000 0.248 386 I C 2.555 178.352 176.117 -0.533 0.000 1.115 386 I CA 1.857 63.035 61.300 -0.204 0.000 1.392 386 I CB -0.388 37.578 38.000 -0.056 0.000 1.065 386 I HN 0.689 nan 8.210 nan 0.000 0.418 387 D N 1.166 121.008 120.400 -0.929 0.000 2.104 387 D HA -0.216 4.425 4.640 0.002 0.000 0.194 387 D C 1.967 177.794 176.300 -0.788 0.000 0.994 387 D CA 2.306 55.382 54.000 -1.540 0.000 0.830 387 D CB -1.112 38.983 40.800 -1.175 0.000 0.959 387 D HN 0.401 nan 8.370 nan 0.000 0.452 388 T N -2.748 111.440 114.554 -0.611 0.000 3.014 388 T HA 0.032 4.383 4.350 0.002 0.000 0.263 388 T C 1.278 175.843 174.700 -0.224 0.000 1.078 388 T CA 0.365 62.244 62.100 -0.368 0.000 1.135 388 T CB -0.260 68.399 68.868 -0.349 0.000 0.895 388 T HN 0.234 nan 8.240 nan 0.000 0.480 389 S N 0.401 115.969 115.700 -0.221 0.000 2.655 389 S HA 0.528 4.999 4.470 0.002 0.000 0.265 389 S C -0.233 174.312 174.600 -0.092 0.000 1.240 389 S CA -0.269 57.832 58.200 -0.165 0.000 0.986 389 S CB 1.097 64.208 63.200 -0.149 0.000 0.985 389 S HN 0.505 nan 8.310 nan 0.000 0.562 390 T N -0.216 114.284 114.554 -0.091 0.000 2.942 390 T HA 0.352 4.703 4.350 0.002 0.000 0.327 390 T C 0.147 174.704 174.700 -0.239 0.000 1.360 390 T CA -0.613 61.394 62.100 -0.156 0.000 1.055 390 T CB 0.749 69.477 68.868 -0.235 0.000 1.261 390 T HN 0.877 nan 8.240 nan 0.000 0.485 391 H N 1.559 120.419 119.070 -0.349 0.000 2.551 391 H HA 0.315 4.872 4.556 0.002 0.000 0.266 391 H C 0.104 175.318 175.328 -0.191 0.000 0.964 391 H CA -0.147 55.617 56.048 -0.473 0.000 1.180 391 H CB 0.240 29.513 29.762 -0.814 0.000 1.408 391 H HN 0.504 nan 8.280 nan 0.000 0.563 392 E N 2.359 122.148 120.200 -0.686 0.000 2.383 392 E HA 0.072 4.423 4.350 0.002 0.000 0.264 392 E C -0.184 176.301 176.600 -0.192 0.000 1.050 392 E CA -0.142 56.038 56.400 -0.367 0.000 0.896 392 E CB 1.406 30.889 29.700 -0.361 0.000 0.982 392 E HN 0.487 nan 8.360 nan 0.000 0.424 393 E N 1.488 121.622 120.200 -0.109 0.000 2.373 393 E HA 0.150 4.501 4.350 0.002 0.000 0.267 393 E C -0.285 176.271 176.600 -0.073 0.000 1.032 393 E CA -0.138 56.223 56.400 -0.065 0.000 0.889 393 E CB 0.653 30.338 29.700 -0.025 0.000 0.984 393 E HN 0.214 nan 8.360 nan 0.000 0.425 394 L N 3.914 125.101 121.223 -0.060 0.000 2.276 394 L HA 0.200 4.541 4.340 0.002 0.000 0.286 394 L C 1.192 178.044 176.870 -0.029 0.000 1.061 394 L CA -0.272 54.529 54.840 -0.064 0.000 0.807 394 L CB 0.744 42.751 42.059 -0.087 0.000 1.177 394 L HN 0.671 nan 8.230 nan 0.000 0.429 395 I N 3.260 123.803 120.570 -0.045 0.000 2.353 395 I HA -0.178 3.993 4.170 0.002 0.000 0.248 395 I C 2.373 178.528 176.117 0.063 0.000 1.119 395 I CA 1.693 62.958 61.300 -0.059 0.000 1.417 395 I CB 0.221 38.117 38.000 -0.173 0.000 1.078 395 I HN 0.761 nan 8.210 nan 0.000 0.421 396 A N -0.711 122.110 122.820 0.002 0.000 2.121 396 A HA -0.158 4.163 4.320 0.002 0.000 0.218 396 A C 2.407 179.959 177.584 -0.054 0.000 1.154 396 A CA 1.490 53.506 52.037 -0.035 0.000 0.679 396 A CB -0.950 17.976 19.000 -0.124 0.000 0.795 396 A HN 0.536 nan 8.150 nan 0.000 0.458 397 S N -0.122 115.551 115.700 -0.045 0.000 2.461 397 S HA -0.050 4.421 4.470 0.002 0.000 0.228 397 S C 1.617 176.206 174.600 -0.018 0.000 1.005 397 S CA 1.668 59.822 58.200 -0.078 0.000 0.942 397 S CB -0.233 62.919 63.200 -0.081 0.000 0.776 397 S HN 0.820 nan 8.310 nan 0.000 0.514 398 S N -1.251 114.484 115.700 0.058 0.000 2.728 398 S HA 0.378 4.849 4.470 0.002 0.000 0.257 398 S C -0.280 174.207 174.600 -0.188 0.000 1.060 398 S CA -0.602 57.586 58.200 -0.020 0.000 1.126 398 S CB -0.048 63.152 63.200 0.000 0.000 1.099 398 S HN 0.528 nan 8.310 nan 0.000 0.617 399 H N 2.589 121.645 119.070 -0.023 0.000 2.495 399 H HA 0.688 5.244 4.556 0.002 0.000 0.348 399 H C 0.091 175.412 175.328 -0.011 0.000 1.113 399 H CA -0.451 55.593 56.048 -0.007 0.000 1.195 399 H CB 1.651 31.418 29.762 0.007 0.000 1.521 399 H HN 0.299 nan 8.280 nan 0.000 0.509 400 S N 0.932 116.666 115.700 0.058 0.000 2.600 400 S HA 0.051 4.522 4.470 0.002 0.000 0.265 400 S C 1.420 176.078 174.600 0.095 0.000 1.325 400 S CA -0.607 57.621 58.200 0.046 0.000 1.002 400 S CB 0.836 64.053 63.200 0.028 0.000 0.921 400 S HN 0.378 nan 8.310 nan 0.000 0.554 401 V N 1.186 121.153 119.914 0.088 0.000 2.278 401 V HA -0.216 3.905 4.120 0.002 0.000 0.251 401 V C 2.831 179.022 176.094 0.162 0.000 1.062 401 V CA 2.621 65.031 62.300 0.184 0.000 1.038 401 V CB -1.310 30.636 31.823 0.206 0.000 0.646 401 V HN 1.051 nan 8.190 nan 0.000 0.447 402 E N 0.448 120.713 120.200 0.109 0.000 2.268 402 E HA -0.229 4.122 4.350 0.002 0.000 0.195 402 E C 1.926 178.579 176.600 0.089 0.000 0.995 402 E CA 1.439 57.891 56.400 0.087 0.000 0.836 402 E CB -0.209 29.529 29.700 0.062 0.000 0.763 402 E HN 0.669 nan 8.360 nan 0.000 0.491 403 E N 0.096 120.361 120.200 0.108 0.000 2.170 403 E HA -0.019 4.332 4.350 0.002 0.000 0.191 403 E C 1.771 178.473 176.600 0.170 0.000 0.981 403 E CA 1.078 57.561 56.400 0.138 0.000 0.830 403 E CB -0.300 29.480 29.700 0.133 0.000 0.775 403 E HN 0.454 nan 8.360 nan 0.000 0.470 404 I N 0.353 121.021 120.570 0.163 0.000 2.142 404 I HA -0.245 3.926 4.170 0.002 0.000 0.240 404 I C 2.755 178.910 176.117 0.063 0.000 1.078 404 I CA 1.097 62.459 61.300 0.104 0.000 1.343 404 I CB -0.432 37.669 38.000 0.168 0.000 1.046 404 I HN 0.097 nan 8.210 nan 0.000 0.405 405 R N 0.847 121.391 120.500 0.073 0.000 2.159 405 R HA -0.294 4.047 4.340 0.002 0.000 0.249 405 R C 2.286 178.602 176.300 0.026 0.000 1.136 405 R CA 2.302 58.424 56.100 0.037 0.000 0.951 405 R CB -0.475 29.853 30.300 0.047 0.000 0.876 405 R HN 0.541 nan 8.270 nan 0.000 0.440 406 Q N -0.710 119.115 119.800 0.043 0.000 2.124 406 Q HA -0.209 4.132 4.340 0.002 0.000 0.202 406 Q C 1.996 178.009 176.000 0.022 0.000 0.977 406 Q CA 1.664 57.488 55.803 0.034 0.000 0.850 406 Q CB -0.087 28.680 28.738 0.047 0.000 0.901 406 Q HN 0.338 nan 8.270 nan 0.000 0.429 407 E N 1.503 121.717 120.200 0.023 0.000 2.072 407 E HA -0.156 4.195 4.350 0.002 0.000 0.190 407 E C 1.808 178.394 176.600 -0.023 0.000 0.982 407 E CA 1.105 57.501 56.400 -0.006 0.000 0.803 407 E CB -0.227 29.444 29.700 -0.049 0.000 0.755 407 E HN 0.532 nan 8.360 nan 0.000 0.453 408 I N -3.353 117.202 120.570 -0.025 0.000 2.928 408 I HA 0.295 4.466 4.170 0.002 0.000 0.266 408 I C 1.582 177.680 176.117 -0.032 0.000 1.234 408 I CA 0.788 62.067 61.300 -0.034 0.000 1.483 408 I CB -0.280 37.694 38.000 -0.043 0.000 1.097 408 I HN 0.228 nan 8.210 nan 0.000 0.455 409 G N 1.356 110.142 108.800 -0.023 0.000 2.136 409 G HA2 -0.187 3.774 3.960 0.002 0.000 0.242 409 G HA3 -0.187 3.774 3.960 0.002 0.000 0.242 409 G C 0.383 175.260 174.900 -0.039 0.000 0.989 409 G CA 0.026 45.111 45.100 -0.025 0.000 0.682 409 G HN 0.941 nan 8.290 nan 0.000 0.522 410 A N -0.398 122.397 122.820 -0.043 0.000 2.386 410 A HA 0.569 4.890 4.320 0.002 0.000 0.246 410 A C 1.309 178.861 177.584 -0.052 0.000 1.089 410 A CA 0.799 52.797 52.037 -0.065 0.000 0.790 410 A CB 0.362 19.326 19.000 -0.060 0.000 1.042 410 A HN 0.150 nan 8.150 nan 0.000 0.497 411 D N -0.686 119.656 120.400 -0.097 0.000 2.120 411 D HA 0.016 4.657 4.640 0.002 0.000 0.202 411 D C 0.960 177.312 176.300 0.086 0.000 0.972 411 D CA 2.179 56.159 54.000 -0.034 0.000 0.837 411 D CB -0.007 40.704 40.800 -0.150 0.000 0.989 411 D HN 0.766 nan 8.370 nan 0.000 0.469 412 T N -1.498 113.153 114.554 0.161 0.000 2.906 412 T HA 0.569 4.920 4.350 0.002 0.000 0.295 412 T C -1.015 173.724 174.700 0.065 0.000 1.061 412 T CA -0.965 61.226 62.100 0.151 0.000 1.000 412 T CB 2.429 71.421 68.868 0.206 0.000 1.103 412 T HN -0.078 nan 8.240 nan 0.000 0.486 413 L N 1.180 122.417 121.223 0.025 0.000 2.410 413 L HA 0.831 5.172 4.340 0.002 0.000 0.270 413 L C -1.015 175.827 176.870 -0.046 0.000 0.983 413 L CA -0.191 54.618 54.840 -0.051 0.000 0.822 413 L CB 2.273 44.306 42.059 -0.043 0.000 1.285 413 L HN 0.894 nan 8.230 nan 0.000 0.409 414 S N 4.313 119.926 115.700 -0.144 0.000 2.672 414 S HA 0.666 5.137 4.470 0.002 0.000 0.291 414 S C -1.032 173.459 174.600 -0.183 0.000 1.145 414 S CA -0.288 57.875 58.200 -0.062 0.000 1.013 414 S CB 0.667 63.860 63.200 -0.011 0.000 1.017 414 S HN 0.393 nan 8.310 nan 0.000 0.487 415 F N 1.979 121.930 119.950 0.003 0.000 2.397 415 F HA 0.506 5.035 4.527 0.002 0.000 0.331 415 F C 0.300 176.085 175.800 -0.024 0.000 1.090 415 F CA -0.989 57.004 58.000 -0.012 0.000 1.065 415 F CB 0.629 39.619 39.000 -0.017 0.000 1.184 415 F HN 0.307 nan 8.300 nan 0.000 0.499 416 L N 2.380 123.699 121.223 0.159 0.000 2.456 416 L HA 0.177 4.518 4.340 0.002 0.000 0.272 416 L C 0.495 177.375 176.870 0.017 0.000 1.189 416 L CA 0.100 54.972 54.840 0.054 0.000 0.846 416 L CB 0.343 42.404 42.059 0.004 0.000 1.111 416 L HN 0.745 nan 8.230 nan 0.000 0.475 417 S N 3.105 118.799 115.700 -0.011 0.000 2.617 417 S HA 0.213 4.684 4.470 0.002 0.000 0.259 417 S C 1.207 175.745 174.600 -0.105 0.000 1.301 417 S CA -0.271 57.902 58.200 -0.045 0.000 0.984 417 S CB 0.835 64.018 63.200 -0.028 0.000 0.954 417 S HN 0.446 nan 8.310 nan 0.000 0.572 418 V N 1.302 121.148 119.914 -0.115 0.000 2.453 418 V HA -0.075 4.046 4.120 0.002 0.000 0.247 418 V C 2.532 178.568 176.094 -0.096 0.000 1.048 418 V CA 2.003 64.218 62.300 -0.141 0.000 1.049 418 V CB -1.369 30.392 31.823 -0.103 0.000 0.672 418 V HN 0.816 nan 8.190 nan 0.000 0.457 419 E N 1.175 121.336 120.200 -0.065 0.000 2.072 419 E HA -0.082 4.269 4.350 0.002 0.000 0.191 419 E C 2.335 178.902 176.600 -0.056 0.000 0.985 419 E CA 1.320 57.690 56.400 -0.050 0.000 0.801 419 E CB -0.913 28.766 29.700 -0.035 0.000 0.750 419 E HN 0.544 nan 8.360 nan 0.000 0.452 420 G N 0.963 109.729 108.800 -0.057 0.000 2.418 420 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 420 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 420 G C 1.510 176.368 174.900 -0.069 0.000 1.158 420 G CA 0.876 45.944 45.100 -0.054 0.000 0.771 420 G HN 0.251 nan 8.290 nan 0.000 0.545 421 L N 0.472 121.639 121.223 -0.094 0.000 2.017 421 L HA 0.076 4.417 4.340 0.002 0.000 0.208 421 L C 2.619 179.427 176.870 -0.104 0.000 1.073 421 L CA 1.504 56.278 54.840 -0.112 0.000 0.745 421 L CB -0.603 41.345 42.059 -0.185 0.000 0.894 421 L HN 0.218 nan 8.230 nan 0.000 0.432 422 L N -0.719 120.450 121.223 -0.091 0.000 2.109 422 L HA -0.166 4.175 4.340 0.002 0.000 0.207 422 L C 2.633 179.456 176.870 -0.078 0.000 1.086 422 L CA 1.402 56.194 54.840 -0.079 0.000 0.760 422 L CB -0.480 41.548 42.059 -0.052 0.000 0.910 422 L HN 0.302 nan 8.230 nan 0.000 0.437 423 K N 0.060 120.419 120.400 -0.068 0.000 2.062 423 K HA -0.094 4.227 4.320 0.002 0.000 0.205 423 K C 2.055 178.612 176.600 -0.072 0.000 1.051 423 K CA 1.193 57.444 56.287 -0.060 0.000 0.941 423 K CB -0.206 32.263 32.500 -0.050 0.000 0.719 423 K HN 0.283 nan 8.250 nan 0.000 0.440 424 G N 1.195 109.946 108.800 -0.080 0.000 2.404 424 G HA2 -0.205 3.756 3.960 0.002 0.000 0.215 424 G HA3 -0.205 3.756 3.960 0.002 0.000 0.215 424 G C 1.437 176.269 174.900 -0.113 0.000 1.174 424 G CA 0.769 45.819 45.100 -0.084 0.000 0.780 424 G HN 0.248 nan 8.290 nan 0.000 0.537 425 I N 0.921 121.394 120.570 -0.162 0.000 2.567 425 I HA 0.003 4.174 4.170 0.002 0.000 0.257 425 I C 2.274 178.267 176.117 -0.206 0.000 1.184 425 I CA 0.960 62.095 61.300 -0.274 0.000 1.451 425 I CB -0.168 37.543 38.000 -0.481 0.000 1.089 425 I HN 0.403 nan 8.210 nan 0.000 0.441 426 G N 1.106 109.829 108.800 -0.129 0.000 2.175 426 G HA2 -0.302 3.659 3.960 0.002 0.000 0.244 426 G HA3 -0.302 3.659 3.960 0.002 0.000 0.244 426 G C 0.470 175.341 174.900 -0.049 0.000 0.982 426 G CA -0.122 44.931 45.100 -0.077 0.000 0.641 426 G HN 0.335 nan 8.290 nan 0.000 0.527 427 R N 0.709 121.173 120.500 -0.060 0.000 2.570 427 R HA 0.493 4.834 4.340 0.002 0.000 0.277 427 R C 0.067 176.399 176.300 0.053 0.000 1.039 427 R CA 0.635 56.754 56.100 0.031 0.000 1.065 427 R CB 0.226 30.539 30.300 0.022 0.000 0.964 427 R HN 0.195 nan 8.270 nan 0.000 0.428 428 K N 3.447 123.896 120.400 0.082 0.000 2.705 428 K HA 0.213 4.534 4.320 0.002 0.000 0.238 428 K C -1.803 174.780 176.600 -0.029 0.000 0.996 428 K CA -0.412 55.889 56.287 0.023 0.000 1.007 428 K CB 0.999 33.474 32.500 -0.042 0.000 1.206 428 K HN 0.404 nan 8.250 nan 0.000 0.488 429 Y N 0.491 120.785 120.300 -0.010 0.000 2.393 429 Y HA 0.122 4.673 4.550 0.001 0.000 0.341 429 Y C 0.462 176.358 175.900 -0.006 0.000 0.988 429 Y CA -1.178 56.920 58.100 -0.003 0.000 1.078 429 Y CB 1.451 39.913 38.460 0.003 0.000 1.203 429 Y HN 0.443 nan 8.280 nan 0.000 0.453 430 D N 3.614 124.059 120.400 0.074 0.000 2.736 430 D HA 0.014 4.655 4.640 0.002 0.000 0.228 430 D C -0.818 175.516 176.300 0.057 0.000 1.077 430 D CA 0.619 54.643 54.000 0.040 0.000 1.096 430 D CB -0.691 40.116 40.800 0.013 0.000 1.138 430 D HN 0.685 nan 8.370 nan 0.000 0.461 431 D N -2.520 117.920 120.400 0.067 0.000 2.622 431 D HA -0.013 4.628 4.640 0.002 0.000 0.255 431 D C 0.443 176.765 176.300 0.037 0.000 1.246 431 D CA -0.551 53.477 54.000 0.046 0.000 0.795 431 D CB 0.592 41.420 40.800 0.046 0.000 1.369 431 D HN -0.020 nan 8.370 nan 0.000 0.425 432 S N -0.389 115.324 115.700 0.022 0.000 2.528 432 S HA -0.180 4.291 4.470 0.002 0.000 0.244 432 S C 0.894 175.502 174.600 0.013 0.000 0.982 432 S CA 1.066 59.275 58.200 0.014 0.000 0.953 432 S CB -0.950 62.256 63.200 0.009 0.000 0.754 432 S HN 0.661 nan 8.310 nan 0.000 0.529 433 N N -1.175 117.536 118.700 0.019 0.000 2.301 433 N HA 0.154 4.895 4.740 0.002 0.000 0.247 433 N C -0.356 175.166 175.510 0.019 0.000 1.347 433 N CA -0.015 53.043 53.050 0.014 0.000 0.844 433 N CB -0.121 38.372 38.487 0.010 0.000 1.332 433 N HN 0.269 nan 8.380 nan 0.000 0.494 434 C N 0.876 120.207 119.300 0.052 0.000 4.331 434 C HA -0.119 4.342 4.460 0.002 0.000 0.293 434 C C 1.659 176.659 174.990 0.018 0.000 1.436 434 C CA 0.693 59.775 59.018 0.107 0.000 1.993 434 C CB -2.221 25.565 27.740 0.077 0.000 1.266 434 C HN 0.955 nan 8.230 nan 0.000 0.795 435 G N -0.128 108.641 108.800 -0.050 0.000 2.221 435 G HA2 -0.226 3.735 3.960 0.002 0.000 0.265 435 G HA3 -0.226 3.735 3.960 0.002 0.000 0.265 435 G C -0.355 174.433 174.900 -0.187 0.000 1.041 435 G CA 0.791 45.755 45.100 -0.226 0.000 0.807 435 G HN 0.840 nan 8.290 nan 0.000 0.502 436 Q N -1.331 118.423 119.800 -0.077 0.000 2.377 436 Q HA 0.568 4.909 4.340 0.002 0.000 0.271 436 Q C 0.151 176.139 176.000 -0.020 0.000 1.077 436 Q CA -0.735 55.053 55.803 -0.024 0.000 0.820 436 Q CB 2.553 31.309 28.738 0.031 0.000 1.347 436 Q HN 0.546 nan 8.270 nan 0.000 0.444 437 C N 3.212 122.496 119.300 -0.026 0.000 2.527 437 C HA 0.474 4.935 4.460 0.002 0.000 0.396 437 C C 0.417 175.426 174.990 0.031 0.000 1.289 437 C CA -0.224 58.768 59.018 -0.043 0.000 2.047 437 C CB -0.879 26.789 27.740 -0.120 0.000 2.568 437 C HN 0.870 nan 8.230 nan 0.000 0.573 438 L N 5.525 126.767 121.223 0.033 0.000 3.358 438 L HA 0.268 4.609 4.340 0.002 0.000 0.301 438 L C 1.798 178.670 176.870 0.003 0.000 1.276 438 L CA 0.098 55.048 54.840 0.184 0.000 1.028 438 L CB -0.621 41.589 42.059 0.252 0.000 1.421 438 L HN 0.841 nan 8.230 nan 0.000 0.604 439 A N 0.710 123.413 122.820 -0.195 0.000 1.908 439 A HA -0.233 4.088 4.320 0.002 0.000 0.218 439 A C 2.312 179.650 177.584 -0.410 0.000 1.181 439 A CA 2.108 53.871 52.037 -0.457 0.000 0.627 439 A CB -0.789 17.820 19.000 -0.651 0.000 0.818 439 A HN 0.718 nan 8.150 nan 0.000 0.445 440 C N -2.463 116.599 119.300 -0.396 0.000 2.456 440 C HA 0.204 4.665 4.460 0.002 0.000 0.279 440 C C 2.154 176.980 174.990 -0.273 0.000 1.427 440 C CA 0.247 59.059 59.018 -0.343 0.000 1.778 440 C CB -1.937 25.517 27.740 -0.477 0.000 1.842 440 C HN 0.432 nan 8.230 nan 0.000 0.531 441 F N 2.681 122.646 119.950 0.025 0.000 2.243 441 F HA 0.082 4.610 4.527 0.001 0.000 0.287 441 F C 2.864 178.747 175.800 0.139 0.000 1.067 441 F CA 1.587 59.603 58.000 0.028 0.000 1.304 441 F CB -1.309 37.684 39.000 -0.011 0.000 1.087 441 F HN 0.272 nan 8.300 nan 0.000 0.513 442 T N -3.356 111.358 114.554 0.267 0.000 3.031 442 T HA 0.406 4.757 4.350 0.002 0.000 0.254 442 T C 1.905 176.515 174.700 -0.149 0.000 1.060 442 T CA 0.827 62.992 62.100 0.109 0.000 1.135 442 T CB 0.005 68.898 68.868 0.040 0.000 0.896 442 T HN 0.511 nan 8.240 nan 0.000 0.472 443 G N 1.362 109.874 108.800 -0.481 0.000 2.195 443 G HA2 -0.246 3.715 3.960 0.002 0.000 0.246 443 G HA3 -0.246 3.715 3.960 0.002 0.000 0.246 443 G C 0.069 174.731 174.900 -0.396 0.000 0.984 443 G CA 0.208 44.693 45.100 -1.026 0.000 0.633 443 G HN 0.783 nan 8.290 nan 0.000 0.525 444 K N 1.016 121.253 120.400 -0.272 0.000 2.206 444 K HA 0.507 4.828 4.320 0.002 0.000 0.268 444 K C -0.400 176.138 176.600 -0.104 0.000 1.111 444 K CA -0.701 55.530 56.287 -0.094 0.000 0.955 444 K CB -0.071 32.397 32.500 -0.054 0.000 1.406 444 K HN 0.221 nan 8.250 nan 0.000 0.427 445 Y N 3.722 124.029 120.300 0.013 0.000 2.359 445 Y HA 0.111 4.662 4.550 0.001 0.000 0.330 445 Y C -0.989 174.942 175.900 0.053 0.000 1.143 445 Y CA -1.910 56.243 58.100 0.089 0.000 1.318 445 Y CB 0.577 39.119 38.460 0.136 0.000 1.234 445 Y HN 0.558 nan 8.280 nan 0.000 0.522 446 P HA -0.003 nan 4.420 nan 0.000 0.245 446 P C -0.088 177.248 177.300 0.060 0.000 1.212 446 P CA 0.587 63.717 63.100 0.049 0.000 0.774 446 P CB 0.338 32.000 31.700 -0.064 0.000 0.999 447 T N -2.600 112.046 114.554 0.153 0.000 2.883 447 T HA 0.384 4.735 4.350 0.002 0.000 0.296 447 T C -0.559 174.146 174.700 0.009 0.000 1.117 447 T CA -0.899 61.258 62.100 0.096 0.000 1.006 447 T CB 2.439 71.399 68.868 0.155 0.000 1.191 447 T HN -0.023 nan 8.240 nan 0.000 0.508 448 E N 1.911 122.027 120.200 -0.139 0.000 2.331 448 E HA 0.296 4.647 4.350 0.002 0.000 0.272 448 E C -0.728 175.460 176.600 -0.687 0.000 1.036 448 E CA -0.728 55.472 56.400 -0.333 0.000 0.864 448 E CB 0.729 30.263 29.700 -0.276 0.000 1.035 448 E HN 0.551 nan 8.360 nan 0.000 0.408 449 I N 3.621 123.797 120.570 -0.657 0.000 2.354 449 I HA 0.186 4.357 4.170 0.002 0.000 0.286 449 I C -0.212 175.522 176.117 -0.638 0.000 1.007 449 I CA -1.006 59.819 61.300 -0.792 0.000 1.167 449 I CB -0.537 36.909 38.000 -0.922 0.000 1.320 449 I HN 0.453 nan 8.210 nan 0.000 0.458 450 Y N 3.818 123.964 120.300 -0.256 0.000 2.258 450 Y HA 0.093 4.644 4.550 0.001 0.000 0.345 450 Y C 1.742 177.525 175.900 -0.195 0.000 1.303 450 Y CA -0.177 57.816 58.100 -0.179 0.000 1.537 450 Y CB 0.412 38.793 38.460 -0.131 0.000 1.383 450 Y HN 0.512 nan 8.280 nan 0.000 0.606 451 Q N 0.070 119.902 119.800 0.052 0.000 2.331 451 Q HA -0.104 4.237 4.340 0.002 0.000 0.203 451 Q C 0.830 176.813 176.000 -0.029 0.000 0.944 451 Q CA 1.227 57.016 55.803 -0.023 0.000 0.892 451 Q CB 0.036 28.767 28.738 -0.011 0.000 0.983 451 Q HN 0.925 nan 8.270 nan 0.000 0.482 452 D N -1.288 119.108 120.400 -0.007 0.000 2.323 452 D HA -0.056 4.585 4.640 0.002 0.000 0.209 452 D C 0.028 176.307 176.300 -0.034 0.000 0.973 452 D CA 0.293 54.279 54.000 -0.024 0.000 0.874 452 D CB -0.116 40.666 40.800 -0.031 0.000 0.930 452 D HN -0.151 nan 8.370 nan 0.000 0.521 453 T N 1.568 116.094 114.554 -0.046 0.000 2.778 453 T HA 0.215 4.566 4.350 0.002 0.000 0.282 453 T C 0.511 175.155 174.700 -0.093 0.000 0.983 453 T CA -0.149 61.889 62.100 -0.104 0.000 1.193 453 T CB 0.543 69.238 68.868 -0.289 0.000 0.938 453 T HN 0.205 nan 8.240 nan 0.000 0.523 454 V N 2.980 122.872 119.914 -0.037 0.000 2.743 454 V HA 0.546 4.667 4.120 0.002 0.000 0.301 454 V C 0.400 176.547 176.094 0.088 0.000 1.057 454 V CA -1.322 60.975 62.300 -0.005 0.000 1.006 454 V CB 0.628 32.420 31.823 -0.052 0.000 1.024 454 V HN 0.715 nan 8.190 nan 0.000 0.473 455 L N 4.194 125.471 121.223 0.090 0.000 2.485 455 L HA 0.191 4.532 4.340 0.002 0.000 0.275 455 L C -1.191 175.636 176.870 -0.072 0.000 1.207 455 L CA -0.850 54.024 54.840 0.056 0.000 0.855 455 L CB 0.560 42.599 42.059 -0.033 0.000 1.114 455 L HN 0.518 nan 8.230 nan 0.000 0.485 456 P HA -0.242 nan 4.420 nan 0.000 0.217 456 P C 1.321 178.630 177.300 0.014 0.000 1.151 456 P CA 1.524 64.624 63.100 0.001 0.000 0.849 456 P CB -0.144 31.547 31.700 -0.015 0.000 0.787 457 H N -1.515 117.572 119.070 0.027 0.000 2.423 457 H HA 0.002 4.559 4.556 0.002 0.000 0.297 457 H C 1.459 176.806 175.328 0.031 0.000 1.075 457 H CA 0.934 57.010 56.048 0.047 0.000 1.342 457 H CB -1.055 28.761 29.762 0.091 0.000 1.395 457 H HN -0.044 nan 8.280 nan 0.000 0.530 458 V N 1.542 121.101 119.914 -0.591 0.000 3.026 458 V HA -0.155 3.966 4.120 0.002 0.000 0.265 458 V C 1.131 177.144 176.094 -0.135 0.000 1.121 458 V CA 1.262 63.323 62.300 -0.398 0.000 1.142 458 V CB -0.607 30.995 31.823 -0.368 0.000 0.730 458 V HN 0.370 nan 8.190 nan 0.000 0.503 459 K N 0.000 120.351 120.400 -0.082 0.000 2.780 459 K HA 0.000 4.321 4.320 0.002 0.000 0.191 459 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 459 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 459 K HN 0.000 nan 8.250 nan 0.000 0.543