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 3oyl_1_A DATA FIRST_RESID 8 DATA SEQUENCE LDAELDQLLQ GHYIKGYPKQ YTYFLEDGKV KVSRPEGVKI IPPQSDRQKI DATA SEQUENCE VLQAHNLAHT GREATLLKIA NLYWWPNMRK DVVKQLGRCQ QCLITNASNK DATA SEQUENCE ASGPILRPDR PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP DATA SEQUENCE TKAPSTSATV KSLNVLTSIA IPKVIHSDQG AAFTSSTFAE WAKERGIHLE DATA SEQUENCE FSTPYHPQSH GKVERKNSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY DATA SEQUENCE SPVLKYTPHQ LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHPST DATA SEQUENCE PPASSRSWSP VVGQLVQERV ARPASLRPRW HKPSTVLKVL NPRTVVILDH DATA SEQUENCE LGNNRTVSID NLKPTSHQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.822 176.870 -0.080 0.000 1.165 8 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 8 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 9 D N 0.489 120.847 120.400 -0.069 0.000 2.218 9 D HA 0.009 4.650 4.640 0.000 0.000 0.204 9 D C 2.032 178.291 176.300 -0.069 0.000 0.976 9 D CA 1.681 55.645 54.000 -0.062 0.000 0.853 9 D CB 0.007 40.779 40.800 -0.048 0.000 0.939 9 D HN 0.942 nan 8.370 nan 0.000 0.481 10 A N 1.506 124.282 122.820 -0.073 0.000 1.845 10 A HA -0.214 4.106 4.320 0.000 0.000 0.215 10 A C 2.161 179.681 177.584 -0.108 0.000 1.195 10 A CA 1.358 53.347 52.037 -0.081 0.000 0.616 10 A CB -0.665 18.292 19.000 -0.073 0.000 0.832 10 A HN 0.113 nan 8.150 nan 0.000 0.443 11 E N -0.819 119.310 120.200 -0.117 0.000 2.097 11 E HA -0.220 4.130 4.350 0.000 0.000 0.196 11 E C 1.718 178.178 176.600 -0.232 0.000 1.000 11 E CA 1.381 57.682 56.400 -0.166 0.000 0.804 11 E CB -0.210 29.407 29.700 -0.138 0.000 0.740 11 E HN 0.416 nan 8.360 nan 0.000 0.454 12 L N 0.990 122.103 121.223 -0.184 0.000 2.376 12 L HA -0.111 4.229 4.340 0.000 0.000 0.219 12 L C 1.880 178.668 176.870 -0.137 0.000 1.133 12 L CA 1.242 55.972 54.840 -0.183 0.000 0.816 12 L CB -0.369 41.628 42.059 -0.104 0.000 0.933 12 L HN 0.074 nan 8.230 nan 0.000 0.449 13 D N -0.621 119.713 120.400 -0.110 0.000 2.085 13 D HA -0.178 4.462 4.640 0.000 0.000 0.199 13 D C 2.024 178.279 176.300 -0.076 0.000 0.981 13 D CA 0.940 54.896 54.000 -0.074 0.000 0.834 13 D CB 0.299 41.061 40.800 -0.063 0.000 0.992 13 D HN 0.227 nan 8.370 nan 0.000 0.457 14 Q N 0.231 119.960 119.800 -0.119 0.000 2.133 14 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 14 Q C 2.163 178.127 176.000 -0.059 0.000 0.991 14 Q CA 1.056 56.789 55.803 -0.117 0.000 0.867 14 Q CB -0.333 28.285 28.738 -0.200 0.000 0.911 14 Q HN 0.222 nan 8.270 nan 0.000 0.417 15 L N -0.375 120.736 121.223 -0.187 0.000 2.046 15 L HA -0.159 4.181 4.340 0.000 0.000 0.208 15 L C 1.825 178.623 176.870 -0.121 0.000 1.077 15 L CA 1.591 56.261 54.840 -0.284 0.000 0.747 15 L CB -0.323 41.418 42.059 -0.530 0.000 0.896 15 L HN 0.275 nan 8.230 nan 0.000 0.432 16 L N -0.620 120.575 121.223 -0.047 0.000 2.083 16 L HA -0.201 4.139 4.340 0.000 0.000 0.209 16 L C 1.942 178.859 176.870 0.078 0.000 1.083 16 L CA 1.300 56.168 54.840 0.046 0.000 0.752 16 L CB -0.495 41.590 42.059 0.044 0.000 0.899 16 L HN 0.511 nan 8.230 nan 0.000 0.433 17 Q N -0.129 119.718 119.800 0.079 0.000 2.247 17 Q HA 0.163 4.503 4.340 0.000 0.000 0.234 17 Q C 1.080 177.132 176.000 0.086 0.000 0.899 17 Q CA 0.499 56.364 55.803 0.102 0.000 0.951 17 Q CB 0.100 28.918 28.738 0.133 0.000 1.057 17 Q HN 0.377 nan 8.270 nan 0.000 0.444 18 G N 0.744 109.590 108.800 0.076 0.000 2.257 18 G HA2 -0.355 3.605 3.960 0.000 0.000 0.267 18 G HA3 -0.355 3.605 3.960 0.000 0.000 0.267 18 G C -0.010 174.910 174.900 0.034 0.000 0.984 18 G CA 0.661 45.792 45.100 0.053 0.000 0.626 18 G HN 0.682 nan 8.290 nan 0.000 0.540 19 H N -0.930 118.157 119.070 0.028 0.000 2.895 19 H HA 0.390 4.946 4.556 0.000 0.000 0.371 19 H C 0.253 175.621 175.328 0.067 0.000 1.219 19 H CA 1.054 57.128 56.048 0.043 0.000 1.431 19 H CB 0.273 30.037 29.762 0.002 0.000 1.414 19 H HN 0.373 nan 8.280 nan 0.000 0.617 20 Y N 1.562 121.943 120.300 0.135 0.000 2.330 20 Y HA 0.405 4.955 4.550 0.000 0.000 0.336 20 Y C -1.284 174.658 175.900 0.070 0.000 1.036 20 Y CA -0.925 57.227 58.100 0.088 0.000 1.125 20 Y CB 0.268 38.783 38.460 0.092 0.000 1.194 20 Y HN 0.393 nan 8.280 nan 0.000 0.469 21 I N 6.089 126.218 120.570 -0.736 0.000 2.474 21 I HA 0.281 4.451 4.170 0.000 0.000 0.294 21 I C -0.439 175.197 176.117 -0.802 0.000 1.005 21 I CA -0.979 59.956 61.300 -0.608 0.000 1.113 21 I CB 1.748 39.551 38.000 -0.328 0.000 1.289 21 I HN 0.514 nan 8.210 nan 0.000 0.436 22 K N 4.123 124.252 120.400 -0.453 0.000 2.447 22 K HA 0.289 4.609 4.320 0.000 0.000 0.281 22 K C 1.017 177.634 176.600 0.028 0.000 1.031 22 K CA 1.252 57.465 56.287 -0.124 0.000 1.019 22 K CB 0.052 32.596 32.500 0.073 0.000 0.918 22 K HN 0.945 nan 8.250 nan 0.000 0.476 23 G N 3.794 112.646 108.800 0.086 0.000 2.313 23 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 23 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 23 G C -0.575 174.369 174.900 0.075 0.000 1.023 23 G CA -0.250 44.873 45.100 0.039 0.000 0.626 23 G HN 0.623 nan 8.290 nan 0.000 0.503 24 Y N 3.466 123.854 120.300 0.147 0.000 2.454 24 Y HA 0.484 5.034 4.550 0.000 0.000 0.345 24 Y C -1.768 174.332 175.900 0.333 0.000 0.970 24 Y CA -1.969 56.303 58.100 0.286 0.000 1.204 24 Y CB 1.126 39.616 38.460 0.049 0.000 1.122 24 Y HN 0.027 nan 8.280 nan 0.000 0.514 25 P HA 0.036 nan 4.420 nan 0.000 0.263 25 P C 0.494 178.122 177.300 0.546 0.000 1.195 25 P CA 0.099 63.495 63.100 0.494 0.000 0.762 25 P CB 0.933 32.920 31.700 0.478 0.000 0.799 26 K N 3.168 123.835 120.400 0.445 0.000 2.283 26 K HA -0.157 4.163 4.320 0.000 0.000 0.202 26 K C 1.736 178.481 176.600 0.241 0.000 1.048 26 K CA 1.787 58.310 56.287 0.393 0.000 0.948 26 K CB -1.149 31.542 32.500 0.319 0.000 0.742 26 K HN 0.783 nan 8.250 nan 0.000 0.458 27 Q N -1.407 118.445 119.800 0.085 0.000 2.431 27 Q HA 0.086 4.426 4.340 0.000 0.000 0.210 27 Q C -0.639 175.144 176.000 -0.363 0.000 0.958 27 Q CA -0.018 55.694 55.803 -0.151 0.000 0.957 27 Q CB -0.539 28.046 28.738 -0.256 0.000 1.007 27 Q HN 0.634 nan 8.270 nan 0.000 0.511 28 Y N 0.812 121.083 120.300 -0.048 0.000 2.509 28 Y HA 0.316 4.866 4.550 0.000 0.000 0.341 28 Y C 0.150 175.860 175.900 -0.317 0.000 1.038 28 Y CA -1.228 56.715 58.100 -0.262 0.000 1.089 28 Y CB 1.920 40.074 38.460 -0.510 0.000 1.241 28 Y HN 0.020 nan 8.280 nan 0.000 0.468 29 T N -0.289 114.222 114.554 -0.072 0.000 2.723 29 T HA 0.442 4.792 4.350 0.000 0.000 0.297 29 T C -1.039 173.682 174.700 0.034 0.000 0.925 29 T CA -0.509 61.604 62.100 0.021 0.000 1.030 29 T CB -0.628 68.279 68.868 0.064 0.000 0.905 29 T HN 0.351 nan 8.240 nan 0.000 0.502 30 Y N 3.955 124.404 120.300 0.248 0.000 2.330 30 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 30 Y C 0.061 176.130 175.900 0.281 0.000 1.036 30 Y CA -1.432 56.783 58.100 0.192 0.000 1.125 30 Y CB 0.980 39.501 38.460 0.101 0.000 1.194 30 Y HN 0.812 nan 8.280 nan 0.000 0.469 31 F N 0.537 120.596 119.950 0.181 0.000 2.685 31 F HA 0.724 5.251 4.527 0.000 0.000 0.315 31 F C -1.954 173.905 175.800 0.098 0.000 1.126 31 F CA -1.624 56.444 58.000 0.114 0.000 0.950 31 F CB 1.155 40.199 39.000 0.072 0.000 1.360 31 F HN 0.339 nan 8.300 nan 0.000 0.469 32 L N 1.441 122.809 121.223 0.241 0.000 2.343 32 L HA 0.692 5.032 4.340 0.000 0.000 0.275 32 L C -0.857 176.148 176.870 0.226 0.000 1.056 32 L CA -0.134 54.784 54.840 0.131 0.000 0.804 32 L CB 1.631 43.752 42.059 0.104 0.000 1.203 32 L HN 0.928 nan 8.230 nan 0.000 0.440 33 E N 2.588 122.864 120.200 0.127 0.000 2.422 33 E HA 0.113 4.463 4.350 0.000 0.000 0.289 33 E C -1.133 175.514 176.600 0.080 0.000 0.985 33 E CA -0.540 55.951 56.400 0.151 0.000 0.812 33 E CB 1.023 30.875 29.700 0.253 0.000 1.226 33 E HN 0.762 nan 8.360 nan 0.000 0.419 34 D N 2.657 123.100 120.400 0.072 0.000 2.931 34 D HA -0.233 4.407 4.640 0.000 0.000 0.228 34 D C 0.613 176.938 176.300 0.041 0.000 1.180 34 D CA 1.987 56.017 54.000 0.050 0.000 0.784 34 D CB -1.199 39.628 40.800 0.045 0.000 1.093 34 D HN 1.039 nan 8.370 nan 0.000 0.421 35 G N -0.412 108.414 108.800 0.042 0.000 2.182 35 G HA2 -0.327 3.633 3.960 0.000 0.000 0.248 35 G HA3 -0.327 3.633 3.960 0.000 0.000 0.248 35 G C 0.035 174.952 174.900 0.028 0.000 1.042 35 G CA 0.698 45.818 45.100 0.033 0.000 0.775 35 G HN 0.472 nan 8.290 nan 0.000 0.501 36 K N -0.814 119.602 120.400 0.026 0.000 2.501 36 K HA 0.562 4.882 4.320 0.000 0.000 0.252 36 K C 0.024 176.617 176.600 -0.013 0.000 0.934 36 K CA -0.887 55.411 56.287 0.020 0.000 0.797 36 K CB 2.810 35.331 32.500 0.035 0.000 1.270 36 K HN 0.089 nan 8.250 nan 0.000 0.431 37 V N 3.874 123.786 119.914 -0.004 0.000 2.446 37 V HA 0.147 4.267 4.120 0.000 0.000 0.276 37 V C 0.006 176.055 176.094 -0.074 0.000 1.030 37 V CA 0.063 62.346 62.300 -0.028 0.000 1.033 37 V CB 0.140 31.977 31.823 0.023 0.000 0.993 37 V HN 0.617 nan 8.190 nan 0.000 0.477 38 K N 3.467 123.677 120.400 -0.316 0.000 2.306 38 K HA 0.886 5.206 4.320 0.000 0.000 0.236 38 K C -1.216 175.116 176.600 -0.447 0.000 1.013 38 K CA -0.885 55.126 56.287 -0.461 0.000 0.857 38 K CB 2.745 34.761 32.500 -0.806 0.000 1.214 38 K HN 0.391 nan 8.250 nan 0.000 0.449 39 V N -0.219 119.527 119.914 -0.281 0.000 3.012 39 V HA 0.294 4.414 4.120 0.000 0.000 0.307 39 V C -1.448 174.576 176.094 -0.117 0.000 1.166 39 V CA -0.471 61.703 62.300 -0.210 0.000 0.974 39 V CB 2.273 33.920 31.823 -0.293 0.000 1.040 39 V HN 0.765 nan 8.190 nan 0.000 0.428 40 S N 5.918 121.590 115.700 -0.047 0.000 2.695 40 S HA 0.531 5.001 4.470 0.000 0.000 0.275 40 S C -0.009 174.546 174.600 -0.076 0.000 1.203 40 S CA -0.601 57.613 58.200 0.025 0.000 1.061 40 S CB -0.416 62.859 63.200 0.125 0.000 1.152 40 S HN 0.685 nan 8.310 nan 0.000 0.495 41 R N 3.150 123.537 120.500 -0.189 0.000 2.532 41 R HA 0.298 4.638 4.340 0.000 0.000 0.272 41 R C -1.726 174.521 176.300 -0.088 0.000 1.032 41 R CA -2.061 53.870 56.100 -0.283 0.000 1.089 41 R CB 0.250 30.270 30.300 -0.467 0.000 1.098 41 R HN 0.279 nan 8.270 nan 0.000 0.526 42 P HA -0.197 nan 4.420 nan 0.000 0.217 42 P C 0.040 177.335 177.300 -0.009 0.000 1.151 42 P CA 1.443 64.551 63.100 0.013 0.000 0.849 42 P CB 0.278 31.997 31.700 0.033 0.000 0.787 43 E N -1.258 118.925 120.200 -0.028 0.000 2.502 43 E HA 0.335 4.685 4.350 0.000 0.000 0.194 43 E C 1.197 177.786 176.600 -0.018 0.000 1.062 43 E CA 0.525 56.914 56.400 -0.018 0.000 0.867 43 E CB -0.426 29.265 29.700 -0.016 0.000 0.888 43 E HN 0.231 nan 8.360 nan 0.000 0.510 44 G N -0.994 107.792 108.800 -0.024 0.000 2.331 44 G HA2 -0.054 3.906 3.960 0.000 0.000 0.402 44 G HA3 -0.054 3.906 3.960 0.000 0.000 0.402 44 G C -1.251 173.639 174.900 -0.017 0.000 1.275 44 G CA -0.681 44.412 45.100 -0.012 0.000 1.003 44 G HN 0.020 nan 8.290 nan 0.000 0.500 45 V N 2.014 121.934 119.914 0.009 0.000 2.406 45 V HA 0.548 4.669 4.120 0.000 0.000 0.272 45 V C 0.026 176.116 176.094 -0.007 0.000 1.043 45 V CA -0.377 61.937 62.300 0.024 0.000 0.915 45 V CB 1.207 33.090 31.823 0.099 0.000 0.988 45 V HN 0.632 nan 8.190 nan 0.000 0.466 46 K N 4.593 124.983 120.400 -0.016 0.000 2.267 46 K HA 0.627 4.947 4.320 0.000 0.000 0.246 46 K C -0.668 175.963 176.600 0.052 0.000 0.954 46 K CA -0.845 55.456 56.287 0.023 0.000 0.824 46 K CB 2.825 35.390 32.500 0.109 0.000 1.167 46 K HN 0.428 nan 8.250 nan 0.000 0.431 47 I N 2.270 122.886 120.570 0.078 0.000 2.474 47 I HA 0.168 4.338 4.170 0.000 0.000 0.287 47 I C 0.368 176.716 176.117 0.385 0.000 1.048 47 I CA -0.271 61.133 61.300 0.174 0.000 1.383 47 I CB 0.463 38.572 38.000 0.182 0.000 1.412 47 I HN 0.286 nan 8.210 nan 0.000 0.531 48 I N 8.744 129.509 120.570 0.326 0.000 2.310 48 I HA 0.248 4.418 4.170 0.000 0.000 0.287 48 I C -2.041 174.226 176.117 0.250 0.000 1.073 48 I CA -1.877 59.665 61.300 0.403 0.000 1.216 48 I CB 0.372 38.642 38.000 0.449 0.000 1.415 48 I HN 0.290 nan 8.210 nan 0.000 0.480 49 P HA 0.188 nan 4.420 nan 0.000 0.272 49 P C -2.551 174.681 177.300 -0.113 0.000 1.223 49 P CA -1.494 61.587 63.100 -0.030 0.000 0.784 49 P CB -0.168 31.369 31.700 -0.272 0.000 0.923 50 P HA 0.020 nan 4.420 nan 0.000 0.269 50 P C 1.055 178.210 177.300 -0.242 0.000 1.209 50 P CA 0.106 63.124 63.100 -0.137 0.000 0.776 50 P CB 0.659 32.294 31.700 -0.108 0.000 0.876 51 Q N 2.508 122.175 119.800 -0.222 0.000 2.197 51 Q HA -0.248 4.092 4.340 0.000 0.000 0.211 51 Q C 1.879 177.712 176.000 -0.278 0.000 0.993 51 Q CA 2.720 58.352 55.803 -0.284 0.000 0.883 51 Q CB -0.349 28.282 28.738 -0.179 0.000 0.916 51 Q HN 0.604 nan 8.270 nan 0.000 0.418 52 S N -1.036 114.542 115.700 -0.203 0.000 2.515 52 S HA -0.084 4.387 4.470 0.000 0.000 0.231 52 S C 1.068 175.555 174.600 -0.189 0.000 0.987 52 S CA 1.057 59.155 58.200 -0.169 0.000 0.936 52 S CB 0.129 63.257 63.200 -0.120 0.000 0.766 52 S HN 0.327 nan 8.310 nan 0.000 0.528 53 D N 1.313 121.568 120.400 -0.242 0.000 2.327 53 D HA 0.207 4.847 4.640 0.000 0.000 0.205 53 D C 2.130 178.222 176.300 -0.347 0.000 0.989 53 D CA 0.267 54.115 54.000 -0.253 0.000 0.873 53 D CB -0.040 40.614 40.800 -0.244 0.000 0.955 53 D HN 0.406 nan 8.370 nan 0.000 0.515 54 R N 0.379 120.583 120.500 -0.493 0.000 2.066 54 R HA -0.124 4.216 4.340 0.000 0.000 0.232 54 R C 2.214 178.284 176.300 -0.383 0.000 1.131 54 R CA 1.223 56.891 56.100 -0.719 0.000 0.955 54 R CB -0.191 29.428 30.300 -1.135 0.000 0.851 54 R HN 0.209 nan 8.270 nan 0.000 0.432 55 Q N 1.354 120.997 119.800 -0.262 0.000 2.077 55 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 55 Q C 2.037 177.970 176.000 -0.111 0.000 0.989 55 Q CA 1.839 57.554 55.803 -0.147 0.000 0.853 55 Q CB -0.042 28.621 28.738 -0.125 0.000 0.907 55 Q HN 0.129 nan 8.270 nan 0.000 0.418 56 K N 0.070 120.395 120.400 -0.125 0.000 2.147 56 K HA -0.126 4.194 4.320 0.000 0.000 0.205 56 K C 1.996 178.553 176.600 -0.073 0.000 1.049 56 K CA 1.300 57.534 56.287 -0.088 0.000 0.936 56 K CB -0.076 32.370 32.500 -0.091 0.000 0.722 56 K HN 0.378 nan 8.250 nan 0.000 0.446 57 I N 0.365 120.868 120.570 -0.112 0.000 2.233 57 I HA -0.241 3.929 4.170 0.000 0.000 0.243 57 I C 2.215 178.349 176.117 0.028 0.000 1.093 57 I CA 0.732 61.989 61.300 -0.072 0.000 1.380 57 I CB -0.184 37.688 38.000 -0.212 0.000 1.067 57 I HN -0.066 nan 8.210 nan 0.000 0.413 58 V N 0.890 120.834 119.914 0.050 0.000 2.332 58 V HA -0.291 3.829 4.120 0.000 0.000 0.248 58 V C 2.453 178.573 176.094 0.044 0.000 1.055 58 V CA 1.637 63.984 62.300 0.078 0.000 1.038 58 V CB -0.539 31.329 31.823 0.075 0.000 0.651 58 V HN 0.328 nan 8.190 nan 0.000 0.450 59 L N -0.352 120.877 121.223 0.010 0.000 2.012 59 L HA -0.232 4.108 4.340 0.000 0.000 0.210 59 L C 2.508 179.392 176.870 0.023 0.000 1.073 59 L CA 2.026 56.874 54.840 0.013 0.000 0.748 59 L CB -0.657 41.395 42.059 -0.013 0.000 0.891 59 L HN 0.328 nan 8.230 nan 0.000 0.431 60 Q N -1.245 118.563 119.800 0.013 0.000 2.061 60 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 60 Q C 2.250 178.256 176.000 0.011 0.000 0.984 60 Q CA 2.013 57.822 55.803 0.010 0.000 0.846 60 Q CB -0.359 28.394 28.738 0.024 0.000 0.902 60 Q HN 0.683 nan 8.270 nan 0.000 0.421 61 A N 0.167 123.012 122.820 0.041 0.000 1.865 61 A HA -0.298 4.022 4.320 0.000 0.000 0.217 61 A C 1.813 179.399 177.584 0.002 0.000 1.191 61 A CA 2.092 54.152 52.037 0.038 0.000 0.623 61 A CB -1.098 17.943 19.000 0.068 0.000 0.826 61 A HN 0.580 nan 8.150 nan 0.000 0.444 62 H N 0.139 119.163 119.070 -0.077 0.000 2.352 62 H HA -0.101 4.455 4.556 0.000 0.000 0.299 62 H C 1.686 176.865 175.328 -0.247 0.000 1.097 62 H CA 2.069 58.042 56.048 -0.126 0.000 1.311 62 H CB -0.121 29.572 29.762 -0.116 0.000 1.377 62 H HN 0.411 nan 8.280 nan 0.000 0.504 63 N N 0.135 118.661 118.700 -0.290 0.000 2.512 63 N HA -0.065 4.675 4.740 0.000 0.000 0.183 63 N C 1.817 177.116 175.510 -0.352 0.000 1.073 63 N CA 0.610 53.358 53.050 -0.504 0.000 0.911 63 N CB -0.124 38.226 38.487 -0.230 0.000 0.964 63 N HN 0.427 nan 8.380 nan 0.000 0.447 64 L N -0.320 120.776 121.223 -0.211 0.000 2.012 64 L HA -0.144 4.196 4.340 0.000 0.000 0.210 64 L C 1.446 178.252 176.870 -0.106 0.000 1.073 64 L CA 1.627 56.398 54.840 -0.115 0.000 0.748 64 L CB -0.215 41.802 42.059 -0.070 0.000 0.891 64 L HN 0.136 nan 8.230 nan 0.000 0.431 65 A N -3.667 119.061 122.820 -0.154 0.000 2.630 65 A HA 0.176 4.496 4.320 0.000 0.000 0.287 65 A C 0.039 177.579 177.584 -0.074 0.000 1.040 65 A CA -0.415 51.577 52.037 -0.074 0.000 0.971 65 A CB -0.108 18.865 19.000 -0.044 0.000 1.241 65 A HN 0.435 nan 8.150 nan 0.000 0.558 66 H N 1.645 120.496 119.070 -0.364 0.000 2.677 66 H HA -0.146 4.410 4.556 0.000 0.000 0.321 66 H C 0.285 175.388 175.328 -0.375 0.000 1.171 66 H CA 1.303 56.979 56.048 -0.620 0.000 1.139 66 H CB -1.900 27.711 29.762 -0.252 0.000 1.515 66 H HN 0.737 nan 8.280 nan 0.000 0.423 67 T N -2.012 112.369 114.554 -0.288 0.000 2.904 67 T HA 0.529 4.879 4.350 0.000 0.000 0.290 67 T C 1.347 176.111 174.700 0.107 0.000 1.018 67 T CA -0.280 61.794 62.100 -0.044 0.000 1.075 67 T CB 2.495 71.338 68.868 -0.042 0.000 0.986 67 T HN 0.395 nan 8.240 nan 0.000 0.523 68 G N 0.406 109.265 108.800 0.098 0.000 2.485 68 G HA2 0.211 4.171 3.960 0.000 0.000 0.260 68 G HA3 0.211 4.171 3.960 0.000 0.000 0.260 68 G C 0.886 175.823 174.900 0.061 0.000 1.459 68 G CA -0.592 44.573 45.100 0.109 0.000 1.060 68 G HN 0.825 nan 8.290 nan 0.000 0.546 69 R N -0.516 120.002 120.500 0.030 0.000 2.096 69 R HA -0.098 4.242 4.340 0.000 0.000 0.229 69 R C 2.385 178.679 176.300 -0.011 0.000 1.134 69 R CA 1.903 57.996 56.100 -0.012 0.000 0.917 69 R CB -0.454 29.843 30.300 -0.005 0.000 0.832 69 R HN 0.533 nan 8.270 nan 0.000 0.430 70 E N 0.267 120.466 120.200 -0.002 0.000 2.047 70 E HA -0.135 4.215 4.350 0.000 0.000 0.191 70 E C 1.910 178.505 176.600 -0.008 0.000 0.987 70 E CA 1.303 57.697 56.400 -0.010 0.000 0.799 70 E CB -0.428 29.270 29.700 -0.004 0.000 0.752 70 E HN 0.472 nan 8.360 nan 0.000 0.449 71 A N 0.893 123.714 122.820 0.002 0.000 1.972 71 A HA -0.155 4.165 4.320 0.000 0.000 0.219 71 A C 2.411 179.994 177.584 -0.001 0.000 1.169 71 A CA 2.030 54.067 52.037 0.000 0.000 0.635 71 A CB -0.769 18.232 19.000 0.003 0.000 0.810 71 A HN 0.246 nan 8.150 nan 0.000 0.446 72 T N -0.068 114.491 114.554 0.010 0.000 2.732 72 T HA -0.088 4.262 4.350 0.000 0.000 0.261 72 T C 1.873 176.569 174.700 -0.008 0.000 1.040 72 T CA 1.306 63.417 62.100 0.018 0.000 1.145 72 T CB -0.426 68.479 68.868 0.062 0.000 0.866 72 T HN 0.362 nan 8.240 nan 0.000 0.427 73 L N 0.959 122.162 121.223 -0.034 0.000 2.013 73 L HA -0.105 4.235 4.340 0.000 0.000 0.212 73 L C 2.220 179.057 176.870 -0.055 0.000 1.073 73 L CA 1.650 56.447 54.840 -0.072 0.000 0.753 73 L CB -0.534 41.471 42.059 -0.091 0.000 0.890 73 L HN 0.221 nan 8.230 nan 0.000 0.432 74 L N -0.638 120.565 121.223 -0.033 0.000 2.127 74 L HA -0.229 4.111 4.340 0.000 0.000 0.211 74 L C 2.677 179.539 176.870 -0.013 0.000 1.089 74 L CA 1.088 55.914 54.840 -0.023 0.000 0.757 74 L CB -0.677 41.373 42.059 -0.015 0.000 0.899 74 L HN 0.228 nan 8.230 nan 0.000 0.434 75 K N 0.269 120.667 120.400 -0.004 0.000 2.002 75 K HA -0.103 4.217 4.320 0.000 0.000 0.209 75 K C 2.062 178.683 176.600 0.034 0.000 1.048 75 K CA 1.562 57.856 56.287 0.012 0.000 0.930 75 K CB -0.446 32.064 32.500 0.018 0.000 0.714 75 K HN 0.300 nan 8.250 nan 0.000 0.438 76 I N 1.086 121.681 120.570 0.041 0.000 2.163 76 I HA -0.261 3.909 4.170 0.000 0.000 0.243 76 I C 2.363 178.522 176.117 0.069 0.000 1.085 76 I CA 1.344 62.706 61.300 0.102 0.000 1.347 76 I CB -0.489 37.519 38.000 0.014 0.000 1.044 76 I HN 0.034 nan 8.210 nan 0.000 0.408 77 A N 0.798 123.605 122.820 -0.021 0.000 2.125 77 A HA -0.190 4.130 4.320 0.000 0.000 0.219 77 A C 1.973 179.550 177.584 -0.012 0.000 1.156 77 A CA 1.508 53.531 52.037 -0.024 0.000 0.671 77 A CB -0.691 18.286 19.000 -0.039 0.000 0.794 77 A HN 0.432 nan 8.150 nan 0.000 0.459 78 N N -0.142 118.546 118.700 -0.020 0.000 2.149 78 N HA -0.087 4.653 4.740 0.000 0.000 0.188 78 N C 1.426 176.877 175.510 -0.098 0.000 1.019 78 N CA 1.510 54.534 53.050 -0.044 0.000 0.857 78 N CB -0.194 38.272 38.487 -0.035 0.000 0.997 78 N HN 0.569 nan 8.380 nan 0.000 0.426 79 L N -2.197 118.913 121.223 -0.188 0.000 2.653 79 L HA 0.203 4.543 4.340 0.000 0.000 0.230 79 L C -0.296 176.265 176.870 -0.515 0.000 1.055 79 L CA 0.097 54.666 54.840 -0.451 0.000 0.880 79 L CB 0.207 41.788 42.059 -0.797 0.000 1.195 79 L HN -0.036 nan 8.230 nan 0.000 0.492 80 Y N -1.675 118.677 120.300 0.086 0.000 2.549 80 Y HA 0.426 4.976 4.550 0.000 0.000 0.339 80 Y C -0.789 175.191 175.900 0.135 0.000 1.053 80 Y CA -1.146 57.047 58.100 0.154 0.000 1.105 80 Y CB 1.504 40.122 38.460 0.263 0.000 1.258 80 Y HN -0.094 nan 8.280 nan 0.000 0.478 81 W N 3.273 124.695 121.300 0.204 0.000 3.022 81 W HA 0.617 5.277 4.660 0.000 0.000 0.335 81 W C -2.172 174.486 176.519 0.233 0.000 1.133 81 W CA -1.195 56.169 57.345 0.032 0.000 1.219 81 W CB 1.419 30.861 29.460 -0.030 0.000 1.409 81 W HN 0.634 nan 8.180 nan 0.000 0.507 82 W N 4.314 125.036 121.300 -0.963 0.000 3.005 82 W HA 0.754 5.414 4.660 0.000 0.000 0.343 82 W C -3.093 172.335 176.519 -1.819 0.000 1.243 82 W CA -2.569 54.099 57.345 -1.129 0.000 1.186 82 W CB -0.018 29.186 29.460 -0.426 0.000 1.453 82 W HN 0.159 nan 8.180 nan 0.000 0.575 83 P HA 0.123 nan 4.420 nan 0.000 0.271 83 P C -0.503 176.552 177.300 -0.410 0.000 1.216 83 P CA 0.328 62.989 63.100 -0.732 0.000 0.771 83 P CB 0.478 31.888 31.700 -0.483 0.000 0.864 84 N N 1.356 119.838 118.700 -0.365 0.000 2.727 84 N HA -0.183 4.557 4.740 0.000 0.000 0.251 84 N C 0.723 176.074 175.510 -0.264 0.000 1.040 84 N CA 0.629 53.544 53.050 -0.225 0.000 0.712 84 N CB -1.556 36.870 38.487 -0.102 0.000 0.912 84 N HN 0.540 nan 8.380 nan 0.000 0.545 85 M N -0.009 119.265 119.600 -0.544 0.000 2.080 85 M HA -0.165 4.315 4.480 0.000 0.000 0.260 85 M C 2.091 178.223 176.300 -0.281 0.000 1.068 85 M CA 1.879 56.783 55.300 -0.660 0.000 1.109 85 M CB -0.132 31.884 32.600 -0.974 0.000 1.342 85 M HN 0.242 nan 8.290 nan 0.000 0.405 86 R N 0.125 120.492 120.500 -0.222 0.000 2.152 86 R HA -0.119 4.221 4.340 0.000 0.000 0.232 86 R C 2.086 178.331 176.300 -0.091 0.000 1.117 86 R CA 1.184 57.202 56.100 -0.136 0.000 0.981 86 R CB -0.218 30.018 30.300 -0.107 0.000 0.870 86 R HN 0.391 nan 8.270 nan 0.000 0.451 87 K N 0.288 120.644 120.400 -0.073 0.000 2.097 87 K HA -0.133 4.187 4.320 0.000 0.000 0.206 87 K C 1.424 178.006 176.600 -0.030 0.000 1.049 87 K CA 1.436 57.697 56.287 -0.043 0.000 0.933 87 K CB 0.017 32.499 32.500 -0.030 0.000 0.717 87 K HN 0.174 nan 8.250 nan 0.000 0.442 88 D N 0.372 120.780 120.400 0.013 0.000 2.183 88 D HA -0.095 4.545 4.640 0.000 0.000 0.203 88 D C 2.004 178.299 176.300 -0.008 0.000 0.969 88 D CA 0.804 54.831 54.000 0.045 0.000 0.842 88 D CB -0.076 40.849 40.800 0.208 0.000 0.957 88 D HN -0.055 nan 8.370 nan 0.000 0.484 89 V N 1.066 120.957 119.914 -0.038 0.000 2.261 89 V HA -0.218 3.903 4.120 0.000 0.000 0.246 89 V C 2.750 178.742 176.094 -0.171 0.000 1.047 89 V CA 1.137 63.383 62.300 -0.090 0.000 1.015 89 V CB -0.620 31.145 31.823 -0.095 0.000 0.642 89 V HN 0.041 nan 8.190 nan 0.000 0.446 90 V N -0.203 119.608 119.914 -0.173 0.000 2.332 90 V HA -0.322 3.798 4.120 0.000 0.000 0.248 90 V C 2.462 178.425 176.094 -0.218 0.000 1.055 90 V CA 2.328 64.475 62.300 -0.255 0.000 1.038 90 V CB -0.740 31.004 31.823 -0.132 0.000 0.651 90 V HN 0.540 nan 8.190 nan 0.000 0.450 91 K N -0.637 119.688 120.400 -0.125 0.000 2.044 91 K HA -0.265 4.055 4.320 0.000 0.000 0.210 91 K C 2.350 178.874 176.600 -0.127 0.000 1.049 91 K CA 1.725 57.955 56.287 -0.095 0.000 0.927 91 K CB -0.095 32.367 32.500 -0.064 0.000 0.713 91 K HN 0.387 nan 8.250 nan 0.000 0.443 92 Q N 0.455 120.157 119.800 -0.162 0.000 2.083 92 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 92 Q C 2.272 178.094 176.000 -0.297 0.000 0.969 92 Q CA 1.071 56.752 55.803 -0.202 0.000 0.838 92 Q CB -0.180 28.438 28.738 -0.200 0.000 0.900 92 Q HN 0.381 nan 8.270 nan 0.000 0.436 93 L N -0.463 120.525 121.223 -0.392 0.000 2.012 93 L HA -0.152 4.188 4.340 0.000 0.000 0.210 93 L C 2.329 179.090 176.870 -0.181 0.000 1.073 93 L CA 1.412 55.998 54.840 -0.424 0.000 0.748 93 L CB -1.111 40.538 42.059 -0.684 0.000 0.891 93 L HN 0.264 nan 8.230 nan 0.000 0.431 94 G N -0.192 108.527 108.800 -0.134 0.000 2.501 94 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 94 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 94 G C 1.678 176.567 174.900 -0.019 0.000 1.114 94 G CA 0.428 45.542 45.100 0.023 0.000 0.757 94 G HN 0.374 nan 8.290 nan 0.000 0.559 95 R N -1.276 119.185 120.500 -0.064 0.000 2.397 95 R HA 0.181 4.521 4.340 0.000 0.000 0.241 95 R C 0.046 176.322 176.300 -0.039 0.000 0.914 95 R CA -0.352 55.718 56.100 -0.049 0.000 1.071 95 R CB 0.257 30.523 30.300 -0.056 0.000 1.116 95 R HN 0.227 nan 8.270 nan 0.000 0.524 96 C N 1.840 121.114 119.300 -0.044 0.000 2.227 96 C HA 0.157 4.617 4.460 0.000 0.000 0.333 96 C C 1.754 176.770 174.990 0.043 0.000 1.145 96 C CA -0.538 58.492 59.018 0.020 0.000 1.643 96 C CB 0.258 28.023 27.740 0.042 0.000 2.185 96 C HN 0.467 nan 8.230 nan 0.000 0.497 97 Q N 2.568 122.387 119.800 0.031 0.000 2.084 97 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 97 Q C 2.076 178.084 176.000 0.013 0.000 0.978 97 Q CA 2.235 58.045 55.803 0.011 0.000 0.844 97 Q CB 0.020 28.758 28.738 0.000 0.000 0.898 97 Q HN 0.913 nan 8.270 nan 0.000 0.426 98 Q N -1.325 118.482 119.800 0.011 0.000 2.050 98 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 98 Q C 2.349 178.331 176.000 -0.031 0.000 0.980 98 Q CA 1.761 57.534 55.803 -0.051 0.000 0.840 98 Q CB -0.300 28.330 28.738 -0.180 0.000 0.898 98 Q HN 0.436 nan 8.270 nan 0.000 0.424 99 C N 0.199 119.529 119.300 0.050 0.000 2.429 99 C HA -0.116 4.344 4.460 0.000 0.000 0.277 99 C C 2.471 177.489 174.990 0.047 0.000 1.262 99 C CA 0.624 59.700 59.018 0.095 0.000 1.733 99 C CB -0.970 26.908 27.740 0.230 0.000 2.010 99 C HN 0.482 nan 8.230 nan 0.000 0.483 100 L N 1.111 122.350 121.223 0.027 0.000 2.141 100 L HA -0.086 4.254 4.340 0.000 0.000 0.209 100 L C 2.294 179.145 176.870 -0.032 0.000 1.094 100 L CA 1.530 56.355 54.840 -0.025 0.000 0.763 100 L CB -0.557 41.485 42.059 -0.028 0.000 0.908 100 L HN 0.490 nan 8.230 nan 0.000 0.437 101 I N -4.933 115.655 120.570 0.029 0.000 3.603 101 I HA 0.020 4.190 4.170 0.000 0.000 0.297 101 I C 1.660 177.886 176.117 0.181 0.000 1.269 101 I CA 0.617 61.982 61.300 0.108 0.000 1.361 101 I CB -0.106 37.941 38.000 0.078 0.000 1.063 101 I HN -0.031 nan 8.210 nan 0.000 0.448 102 T N 0.114 114.737 114.554 0.114 0.000 3.038 102 T HA 0.199 4.549 4.350 0.000 0.000 0.244 102 T C 0.805 175.599 174.700 0.156 0.000 1.016 102 T CA -0.143 62.031 62.100 0.124 0.000 1.098 102 T CB -0.175 68.712 68.868 0.032 0.000 0.954 102 T HN 0.222 nan 8.240 nan 0.000 0.469 103 N N 1.951 120.699 118.700 0.081 0.000 2.340 103 N HA 0.431 5.171 4.740 0.000 0.000 0.236 103 N C -0.119 175.431 175.510 0.067 0.000 1.296 103 N CA -0.009 53.072 53.050 0.051 0.000 0.896 103 N CB 0.275 38.765 38.487 0.004 0.000 1.127 103 N HN 0.398 nan 8.380 nan 0.000 0.442 104 A N 0.070 122.933 122.820 0.071 0.000 2.264 104 A HA 0.418 4.738 4.320 0.000 0.000 0.304 104 A C 0.481 178.029 177.584 -0.059 0.000 1.100 104 A CA -0.478 51.634 52.037 0.125 0.000 0.839 104 A CB 0.435 19.515 19.000 0.133 0.000 1.121 104 A HN 0.526 nan 8.150 nan 0.000 0.496 105 S N -0.197 115.455 115.700 -0.080 0.000 2.592 105 S HA 0.262 4.732 4.470 0.000 0.000 0.271 105 S C 0.498 175.054 174.600 -0.073 0.000 1.326 105 S CA -0.081 58.004 58.200 -0.191 0.000 1.024 105 S CB 0.025 63.094 63.200 -0.217 0.000 0.921 105 S HN 0.838 nan 8.310 nan 0.000 0.527 106 N N 1.873 120.512 118.700 -0.102 0.000 2.351 106 N HA 0.276 5.016 4.740 0.000 0.000 0.254 106 N C -1.373 174.121 175.510 -0.026 0.000 1.241 106 N CA -0.503 52.524 53.050 -0.040 0.000 0.883 106 N CB 0.099 38.565 38.487 -0.034 0.000 1.202 106 N HN 0.272 nan 8.380 nan 0.000 0.512 107 K N 0.269 120.648 120.400 -0.035 0.000 2.345 107 K HA 0.752 5.072 4.320 0.000 0.000 0.255 107 K C -0.750 175.972 176.600 0.203 0.000 0.934 107 K CA -0.619 55.701 56.287 0.056 0.000 0.801 107 K CB 2.350 34.846 32.500 -0.007 0.000 1.137 107 K HN 0.240 nan 8.250 nan 0.000 0.424 108 A N 1.624 124.581 122.820 0.230 0.000 2.302 108 A HA 0.471 4.791 4.320 0.000 0.000 0.285 108 A C -0.261 177.495 177.584 0.287 0.000 1.105 108 A CA -0.469 51.705 52.037 0.228 0.000 0.816 108 A CB 0.355 19.433 19.000 0.130 0.000 1.067 108 A HN 0.714 nan 8.150 nan 0.000 0.489 109 S N 0.445 116.260 115.700 0.191 0.000 2.569 109 S HA 0.363 4.833 4.470 0.000 0.000 0.274 109 S C 1.000 175.544 174.600 -0.094 0.000 1.353 109 S CA 0.022 58.194 58.200 -0.046 0.000 1.023 109 S CB 0.423 63.621 63.200 -0.004 0.000 0.876 109 S HN 1.174 nan 8.310 nan 0.000 0.540 110 G N 1.834 110.500 108.800 -0.224 0.000 2.664 110 G HA2 0.347 4.308 3.960 0.000 0.000 0.242 110 G HA3 0.347 4.308 3.960 0.000 0.000 0.242 110 G C -2.515 172.342 174.900 -0.073 0.000 1.225 110 G CA -1.088 43.930 45.100 -0.137 0.000 0.849 110 G HN 0.477 nan 8.290 nan 0.000 0.581 111 P HA 0.070 nan 4.420 nan 0.000 0.267 111 P C 0.737 178.027 177.300 -0.017 0.000 1.200 111 P CA 0.031 63.120 63.100 -0.019 0.000 0.772 111 P CB 0.529 32.221 31.700 -0.013 0.000 0.855 112 I N -0.104 120.465 120.570 -0.002 0.000 2.993 112 I HA 0.116 4.286 4.170 0.000 0.000 0.286 112 I C 0.050 176.169 176.117 0.004 0.000 1.215 112 I CA -0.313 60.992 61.300 0.008 0.000 1.393 112 I CB -0.233 37.775 38.000 0.013 0.000 1.371 112 I HN 0.122 nan 8.210 nan 0.000 0.602 113 L N 4.269 125.500 121.223 0.015 0.000 2.357 113 L HA 0.449 4.789 4.340 0.000 0.000 0.273 113 L C 0.136 177.017 176.870 0.018 0.000 1.080 113 L CA -0.700 54.153 54.840 0.021 0.000 0.803 113 L CB 0.702 42.780 42.059 0.032 0.000 1.174 113 L HN 0.569 nan 8.230 nan 0.000 0.443 114 R N 2.194 122.712 120.500 0.030 0.000 2.396 114 R HA 0.364 4.704 4.340 0.000 0.000 0.292 114 R C -2.485 173.905 176.300 0.151 0.000 1.240 114 R CA -2.219 53.891 56.100 0.016 0.000 1.270 114 R CB 0.218 30.448 30.300 -0.115 0.000 1.108 114 R HN 0.280 nan 8.270 nan 0.000 0.573 115 P HA -0.021 nan 4.420 nan 0.000 0.268 115 P C -0.194 177.230 177.300 0.207 0.000 1.208 115 P CA 0.025 63.205 63.100 0.133 0.000 0.777 115 P CB 0.648 32.411 31.700 0.105 0.000 0.875 116 D N 1.334 121.771 120.400 0.062 0.000 2.443 116 D HA -0.005 4.636 4.640 0.000 0.000 0.239 116 D C 0.730 177.067 176.300 0.060 0.000 1.136 116 D CA 0.275 54.238 54.000 -0.061 0.000 0.879 116 D CB 0.381 41.107 40.800 -0.123 0.000 1.195 116 D HN 0.253 nan 8.370 nan 0.000 0.443 117 R N 2.661 123.208 120.500 0.080 0.000 2.538 117 R HA 0.074 4.414 4.340 0.000 0.000 0.282 117 R C -2.137 174.202 176.300 0.064 0.000 1.009 117 R CA -0.964 55.196 56.100 0.101 0.000 1.063 117 R CB 0.137 30.497 30.300 0.100 0.000 0.945 117 R HN 0.133 nan 8.270 nan 0.000 0.414 118 P HA -0.094 nan 4.420 nan 0.000 0.264 118 P C -0.258 177.057 177.300 0.025 0.000 1.179 118 P CA 0.336 63.470 63.100 0.056 0.000 0.763 118 P CB 0.564 32.308 31.700 0.073 0.000 0.806 119 Q N 1.103 120.906 119.800 0.006 0.000 2.123 119 Q HA -0.058 4.282 4.340 0.000 0.000 0.199 119 Q C 0.153 176.145 176.000 -0.013 0.000 0.966 119 Q CA 1.304 57.102 55.803 -0.008 0.000 0.845 119 Q CB 0.097 28.827 28.738 -0.014 0.000 0.907 119 Q HN 0.483 nan 8.270 nan 0.000 0.439 120 K N 0.376 120.770 120.400 -0.010 0.000 2.328 120 K HA 0.400 4.720 4.320 0.000 0.000 0.246 120 K C -2.722 173.858 176.600 -0.033 0.000 0.955 120 K CA -2.372 53.905 56.287 -0.016 0.000 0.817 120 K CB 1.726 34.230 32.500 0.006 0.000 1.208 120 K HN -0.246 nan 8.250 nan 0.000 0.432 121 P HA -0.048 nan 4.420 nan 0.000 0.265 121 P C -0.512 176.714 177.300 -0.123 0.000 1.187 121 P CA 0.513 63.463 63.100 -0.251 0.000 0.766 121 P CB 0.024 31.493 31.700 -0.385 0.000 0.820 122 F N -0.946 119.049 119.950 0.075 0.000 2.656 122 F HA -0.279 4.248 4.527 0.000 0.000 0.381 122 F C 1.346 177.021 175.800 -0.207 0.000 0.603 122 F CA 0.814 58.752 58.000 -0.103 0.000 1.335 122 F CB -1.935 36.993 39.000 -0.119 0.000 1.836 122 F HN 0.275 nan 8.300 nan 0.000 0.290 123 D N 0.655 121.057 120.400 0.004 0.000 2.097 123 D HA -0.044 4.596 4.640 0.000 0.000 0.195 123 D C 1.009 177.246 176.300 -0.105 0.000 0.989 123 D CA 1.653 55.627 54.000 -0.043 0.000 0.827 123 D CB 0.068 40.858 40.800 -0.017 0.000 0.966 123 D HN 0.359 nan 8.370 nan 0.000 0.456 124 K N -0.398 119.948 120.400 -0.091 0.000 2.535 124 K HA 0.219 4.539 4.320 0.000 0.000 0.250 124 K C -1.569 175.019 176.600 -0.021 0.000 0.948 124 K CA -0.556 55.626 56.287 -0.175 0.000 0.796 124 K CB 1.412 33.761 32.500 -0.253 0.000 1.216 124 K HN -0.288 nan 8.250 nan 0.000 0.432 125 F N 3.352 123.145 119.950 -0.262 0.000 2.421 125 F HA 0.469 4.996 4.527 -0.000 0.000 0.337 125 F C -0.180 175.382 175.800 -0.397 0.000 1.105 125 F CA -1.106 56.784 58.000 -0.183 0.000 1.049 125 F CB 0.757 39.724 39.000 -0.055 0.000 1.139 125 F HN 0.323 nan 8.300 nan 0.000 0.479 126 F N 4.350 124.412 119.950 0.186 0.000 2.415 126 F HA 0.573 5.100 4.527 0.000 0.000 0.348 126 F C 0.379 176.177 175.800 -0.004 0.000 1.119 126 F CA -0.859 57.182 58.000 0.068 0.000 1.069 126 F CB 1.120 40.143 39.000 0.039 0.000 1.124 126 F HN 0.268 nan 8.300 nan 0.000 0.472 127 I N -0.400 120.194 120.570 0.040 0.000 2.892 127 I HA 0.884 5.054 4.170 0.000 0.000 0.306 127 I C -1.548 174.453 176.117 -0.193 0.000 1.078 127 I CA -0.664 60.560 61.300 -0.126 0.000 1.032 127 I CB 2.513 40.350 38.000 -0.272 0.000 1.229 127 I HN 0.410 nan 8.210 nan 0.000 0.435 128 D N 1.637 121.975 120.400 -0.105 0.000 2.694 128 D HA 0.420 5.060 4.640 0.000 0.000 0.260 128 D C -2.062 174.244 176.300 0.009 0.000 1.250 128 D CA -0.324 53.722 54.000 0.076 0.000 0.763 128 D CB 1.722 42.612 40.800 0.150 0.000 1.311 128 D HN 0.567 nan 8.370 nan 0.000 0.420 129 Y N 0.442 120.902 120.300 0.266 0.000 2.387 129 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 129 Y C 0.189 176.189 175.900 0.167 0.000 1.067 129 Y CA -0.666 57.557 58.100 0.206 0.000 1.114 129 Y CB 1.526 40.084 38.460 0.162 0.000 1.208 129 Y HN 0.181 nan 8.280 nan 0.000 0.458 130 I N 2.464 123.228 120.570 0.324 0.000 2.412 130 I HA 0.752 4.922 4.170 0.000 0.000 0.296 130 I C 0.366 176.576 176.117 0.155 0.000 0.987 130 I CA -0.164 61.231 61.300 0.158 0.000 1.180 130 I CB 1.545 39.550 38.000 0.007 0.000 1.340 130 I HN 0.809 nan 8.210 nan 0.000 0.455 131 G N 6.041 114.850 108.800 0.016 0.000 2.359 131 G HA2 0.078 4.038 3.960 0.000 0.000 0.303 131 G HA3 0.078 4.038 3.960 0.000 0.000 0.303 131 G C -3.182 171.592 174.900 -0.211 0.000 1.293 131 G CA -0.996 43.932 45.100 -0.287 0.000 0.964 131 G HN 0.431 nan 8.290 nan 0.000 0.531 132 P HA 0.552 nan 4.420 nan 0.000 0.275 132 P C -0.065 177.003 177.300 -0.387 0.000 1.227 132 P CA -0.221 62.376 63.100 -0.838 0.000 0.781 132 P CB 1.047 32.442 31.700 -0.508 0.000 0.906 133 L N 3.429 124.453 121.223 -0.332 0.000 2.416 133 L HA 0.483 4.823 4.340 0.000 0.000 0.263 133 L C -2.026 174.890 176.870 0.076 0.000 1.065 133 L CA -2.569 52.173 54.840 -0.163 0.000 0.798 133 L CB 0.440 42.252 42.059 -0.411 0.000 1.267 133 L HN 0.198 nan 8.230 nan 0.000 0.467 134 P HA 0.085 nan 4.420 nan 0.000 0.266 134 P C -2.503 175.004 177.300 0.345 0.000 1.195 134 P CA -0.767 62.464 63.100 0.218 0.000 0.768 134 P CB -0.233 31.593 31.700 0.210 0.000 0.838 135 P HA 0.025 nan 4.420 nan 0.000 0.262 135 P C -0.366 176.942 177.300 0.014 0.000 1.182 135 P CA 0.718 63.889 63.100 0.118 0.000 0.761 135 P CB 0.373 32.098 31.700 0.042 0.000 0.795 136 S N 2.912 118.523 115.700 -0.148 0.000 2.736 136 S HA 0.150 4.620 4.470 0.000 0.000 0.285 136 S C -0.214 174.194 174.600 -0.321 0.000 1.163 136 S CA -0.393 57.560 58.200 -0.412 0.000 1.025 136 S CB 0.150 62.669 63.200 -1.135 0.000 1.030 136 S HN 0.430 nan 8.310 nan 0.000 0.486 137 Q N 2.405 122.047 119.800 -0.264 0.000 2.436 137 Q HA -0.247 4.093 4.340 0.000 0.000 0.264 137 Q C 0.985 176.869 176.000 -0.193 0.000 1.093 137 Q CA 1.516 57.162 55.803 -0.262 0.000 0.994 137 Q CB -2.004 26.398 28.738 -0.559 0.000 1.434 137 Q HN 1.814 nan 8.270 nan 0.000 0.520 138 G N -1.812 106.888 108.800 -0.168 0.000 2.176 138 G HA2 -0.345 3.615 3.960 0.000 0.000 0.253 138 G HA3 -0.345 3.615 3.960 0.000 0.000 0.253 138 G C -0.191 174.540 174.900 -0.281 0.000 0.979 138 G CA 0.397 45.364 45.100 -0.222 0.000 0.641 138 G HN 0.349 nan 8.290 nan 0.000 0.530 139 Y N -0.905 119.365 120.300 -0.051 0.000 2.376 139 Y HA 0.707 5.257 4.550 0.001 0.000 0.325 139 Y C 1.471 177.565 175.900 0.323 0.000 1.199 139 Y CA -0.508 57.677 58.100 0.143 0.000 1.206 139 Y CB 1.345 39.913 38.460 0.181 0.000 1.229 139 Y HN -0.028 nan 8.280 nan 0.000 0.480 140 L N 0.712 122.295 121.223 0.599 0.000 3.017 140 L HA 0.274 4.614 4.340 0.000 0.000 0.265 140 L C -1.019 175.892 176.870 0.068 0.000 1.128 140 L CA -0.032 55.021 54.840 0.354 0.000 0.984 140 L CB 0.609 42.766 42.059 0.163 0.000 1.464 140 L HN 0.563 nan 8.230 nan 0.000 0.556 141 Y N -0.853 119.673 120.300 0.377 0.000 2.605 141 Y HA 0.619 5.169 4.550 -0.000 0.000 0.343 141 Y C -0.334 175.741 175.900 0.292 0.000 1.036 141 Y CA -1.066 57.169 58.100 0.225 0.000 1.065 141 Y CB 2.258 40.793 38.460 0.125 0.000 1.288 141 Y HN -0.464 nan 8.280 nan 0.000 0.481 142 V N 2.790 122.936 119.914 0.388 0.000 2.531 142 V HA 0.306 4.427 4.120 0.000 0.000 0.301 142 V C -0.999 175.295 176.094 0.332 0.000 1.034 142 V CA -0.795 61.686 62.300 0.302 0.000 0.865 142 V CB 1.823 33.673 31.823 0.046 0.000 0.995 142 V HN 0.514 nan 8.190 nan 0.000 0.424 143 L N 6.617 127.991 121.223 0.252 0.000 2.313 143 L HA 0.556 4.896 4.340 0.000 0.000 0.282 143 L C -0.372 176.526 176.870 0.047 0.000 1.092 143 L CA 0.508 55.286 54.840 -0.103 0.000 0.831 143 L CB 1.206 43.221 42.059 -0.074 0.000 1.159 143 L HN 0.472 nan 8.230 nan 0.000 0.442 144 V N 6.168 126.062 119.914 -0.034 0.000 2.384 144 V HA 0.493 4.613 4.120 0.000 0.000 0.287 144 V C -0.436 175.676 176.094 0.030 0.000 1.020 144 V CA -0.655 61.660 62.300 0.024 0.000 0.850 144 V CB 1.729 33.556 31.823 0.007 0.000 0.987 144 V HN 0.505 nan 8.190 nan 0.000 0.436 145 V N 5.708 125.679 119.914 0.095 0.000 2.444 145 V HA 0.516 4.636 4.120 0.000 0.000 0.294 145 V C -0.351 175.792 176.094 0.082 0.000 1.022 145 V CA -0.579 61.752 62.300 0.051 0.000 0.850 145 V CB 1.964 33.798 31.823 0.019 0.000 0.992 145 V HN 0.592 nan 8.190 nan 0.000 0.426 146 V N 3.515 123.460 119.914 0.051 0.000 2.409 146 V HA 0.333 4.454 4.120 0.000 0.000 0.291 146 V C -0.277 175.908 176.094 0.151 0.000 1.020 146 V CA -0.647 61.717 62.300 0.107 0.000 0.848 146 V CB 1.902 33.807 31.823 0.135 0.000 0.990 146 V HN 0.985 nan 8.190 nan 0.000 0.430 147 D N 3.857 124.355 120.400 0.163 0.000 2.383 147 D HA 0.302 4.942 4.640 0.000 0.000 0.252 147 D C 1.380 177.837 176.300 0.261 0.000 1.166 147 D CA 0.723 54.890 54.000 0.280 0.000 0.879 147 D CB 1.837 42.778 40.800 0.235 0.000 1.164 147 D HN 0.565 nan 8.370 nan 0.000 0.462 148 G N 3.661 112.651 108.800 0.317 0.000 2.422 148 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 148 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 148 G C 1.261 176.279 174.900 0.195 0.000 1.146 148 G CA 0.385 45.703 45.100 0.362 0.000 0.769 148 G HN 0.541 nan 8.290 nan 0.000 0.547 149 M N 1.570 121.236 119.600 0.109 0.000 2.193 149 M HA -0.029 4.451 4.480 0.000 0.000 0.265 149 M C 2.580 178.893 176.300 0.022 0.000 1.071 149 M CA 2.151 57.479 55.300 0.047 0.000 1.140 149 M CB -0.704 31.894 32.600 -0.004 0.000 1.369 149 M HN 0.355 nan 8.290 nan 0.000 0.423 150 T N -3.547 111.008 114.554 0.002 0.000 3.051 150 T HA 0.285 4.635 4.350 0.000 0.000 0.255 150 T C 1.501 176.219 174.700 0.030 0.000 1.085 150 T CA 0.954 63.045 62.100 -0.014 0.000 1.109 150 T CB -0.081 68.738 68.868 -0.081 0.000 0.921 150 T HN 0.584 nan 8.240 nan 0.000 0.488 151 G N 1.105 109.935 108.800 0.051 0.000 2.184 151 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 151 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 151 G C -0.044 174.844 174.900 -0.020 0.000 0.975 151 G CA 0.077 45.191 45.100 0.024 0.000 0.642 151 G HN 0.675 nan 8.290 nan 0.000 0.536 152 F N 2.562 122.406 119.950 -0.177 0.000 2.572 152 F HA 0.499 5.026 4.527 -0.000 0.000 0.370 152 F C 0.664 176.217 175.800 -0.412 0.000 1.103 152 F CA 1.199 58.995 58.000 -0.339 0.000 1.286 152 F CB 0.864 39.584 39.000 -0.466 0.000 1.105 152 F HN 0.036 nan 8.300 nan 0.000 0.583 153 T N 5.816 119.871 114.554 -0.832 0.000 2.876 153 T HA 0.292 4.642 4.350 0.000 0.000 0.289 153 T C -1.244 173.122 174.700 -0.558 0.000 1.014 153 T CA -0.520 61.309 62.100 -0.452 0.000 0.986 153 T CB 1.088 69.773 68.868 -0.305 0.000 1.021 153 T HN 0.480 nan 8.240 nan 0.000 0.458 154 W N 3.168 124.377 121.300 -0.153 0.000 2.587 154 W HA 0.599 5.259 4.660 0.000 0.000 0.324 154 W C -1.121 175.239 176.519 -0.265 0.000 1.040 154 W CA -0.866 56.375 57.345 -0.173 0.000 1.222 154 W CB 1.459 30.931 29.460 0.020 0.000 1.381 154 W HN 0.327 nan 8.180 nan 0.000 0.483 155 L N 3.604 124.668 121.223 -0.266 0.000 2.341 155 L HA 0.518 4.859 4.340 0.000 0.000 0.278 155 L C -1.321 175.255 176.870 -0.491 0.000 1.005 155 L CA -1.055 53.639 54.840 -0.243 0.000 0.818 155 L CB 1.312 43.274 42.059 -0.162 0.000 1.259 155 L HN 0.265 nan 8.230 nan 0.000 0.418 156 Y N 2.837 123.191 120.300 0.090 0.000 2.346 156 Y HA 0.394 4.944 4.550 0.000 0.000 0.332 156 Y C -2.342 173.656 175.900 0.164 0.000 0.985 156 Y CA -2.419 55.742 58.100 0.103 0.000 1.112 156 Y CB 1.999 40.526 38.460 0.112 0.000 1.170 156 Y HN 0.363 nan 8.280 nan 0.000 0.447 157 P HA 0.200 nan 4.420 nan 0.000 0.280 157 P C -0.404 177.182 177.300 0.475 0.000 1.244 157 P CA -0.107 63.201 63.100 0.345 0.000 0.784 157 P CB 1.726 33.428 31.700 0.003 0.000 0.913 158 T N -1.037 113.931 114.554 0.689 0.000 2.896 158 T HA 0.392 4.742 4.350 0.000 0.000 0.297 158 T C 0.770 175.845 174.700 0.625 0.000 1.108 158 T CA -0.809 61.685 62.100 0.656 0.000 1.004 158 T CB 1.880 71.002 68.868 0.425 0.000 1.159 158 T HN 0.176 nan 8.240 nan 0.000 0.499 159 K N 0.222 120.815 120.400 0.321 0.000 2.243 159 K HA 0.484 4.804 4.320 0.000 0.000 0.201 159 K C 0.787 177.473 176.600 0.144 0.000 1.051 159 K CA 0.643 57.015 56.287 0.142 0.000 0.970 159 K CB 0.224 32.683 32.500 -0.068 0.000 0.755 159 K HN 0.779 nan 8.250 nan 0.000 0.465 160 A N 1.078 123.872 122.820 -0.044 0.000 2.587 160 A HA 0.407 4.727 4.320 0.000 0.000 0.293 160 A C -2.723 174.374 177.584 -0.811 0.000 1.087 160 A CA -1.314 50.471 52.037 -0.420 0.000 0.692 160 A CB 1.218 20.049 19.000 -0.282 0.000 1.291 160 A HN -0.155 nan 8.150 nan 0.000 0.407 161 P HA 0.175 nan 4.420 nan 0.000 0.214 161 P C -0.172 176.566 177.300 -0.937 0.000 1.826 161 P CA 0.198 62.325 63.100 -1.622 0.000 0.977 161 P CB -0.273 30.543 31.700 -1.473 0.000 1.930 162 S N -0.951 114.393 115.700 -0.594 0.000 2.651 162 S HA 0.350 4.820 4.470 0.000 0.000 0.291 162 S C 1.340 175.786 174.600 -0.257 0.000 1.141 162 S CA -0.323 57.666 58.200 -0.353 0.000 1.027 162 S CB 0.707 63.763 63.200 -0.240 0.000 1.043 162 S HN 0.037 nan 8.310 nan 0.000 0.530 163 T N 2.291 116.706 114.554 -0.231 0.000 2.665 163 T HA -0.164 4.186 4.350 0.000 0.000 0.268 163 T C 2.206 176.833 174.700 -0.121 0.000 1.035 163 T CA 2.250 64.237 62.100 -0.190 0.000 1.151 163 T CB -0.887 67.932 68.868 -0.081 0.000 0.862 163 T HN 0.905 nan 8.240 nan 0.000 0.438 164 S N 1.965 117.614 115.700 -0.084 0.000 2.382 164 S HA 0.022 4.493 4.470 0.000 0.000 0.228 164 S C 2.396 176.965 174.600 -0.052 0.000 1.027 164 S CA 0.920 59.089 58.200 -0.053 0.000 0.991 164 S CB -0.595 62.586 63.200 -0.031 0.000 0.823 164 S HN 0.525 nan 8.310 nan 0.000 0.469 165 A N 1.622 124.416 122.820 -0.043 0.000 2.014 165 A HA 0.056 4.376 4.320 0.000 0.000 0.218 165 A C 2.339 179.928 177.584 0.008 0.000 1.163 165 A CA 1.667 53.714 52.037 0.016 0.000 0.652 165 A CB -1.327 17.709 19.000 0.060 0.000 0.808 165 A HN 0.559 nan 8.150 nan 0.000 0.449 166 T N -0.402 114.136 114.554 -0.026 0.000 2.737 166 T HA -0.097 4.253 4.350 0.000 0.000 0.265 166 T C 1.882 176.436 174.700 -0.242 0.000 1.038 166 T CA 1.496 63.541 62.100 -0.092 0.000 1.144 166 T CB -0.399 68.365 68.868 -0.174 0.000 0.866 166 T HN 0.134 nan 8.240 nan 0.000 0.434 167 V N 1.729 121.478 119.914 -0.275 0.000 2.295 167 V HA -0.197 3.923 4.120 0.000 0.000 0.246 167 V C 2.514 178.444 176.094 -0.273 0.000 1.049 167 V CA 1.607 63.627 62.300 -0.467 0.000 1.024 167 V CB -0.486 31.140 31.823 -0.328 0.000 0.648 167 V HN 0.478 nan 8.190 nan 0.000 0.447 168 K N -0.108 120.212 120.400 -0.133 0.000 2.063 168 K HA -0.152 4.168 4.320 0.000 0.000 0.208 168 K C 2.396 178.919 176.600 -0.129 0.000 1.048 168 K CA 1.806 58.055 56.287 -0.064 0.000 0.928 168 K CB -0.327 32.169 32.500 -0.005 0.000 0.713 168 K HN 0.401 nan 8.250 nan 0.000 0.442 169 S N 1.463 117.019 115.700 -0.240 0.000 2.357 169 S HA -0.022 4.448 4.470 0.000 0.000 0.221 169 S C 1.951 176.213 174.600 -0.563 0.000 1.031 169 S CA 0.861 58.721 58.200 -0.568 0.000 0.982 169 S CB -0.152 62.630 63.200 -0.696 0.000 0.853 169 S HN 0.192 nan 8.310 nan 0.000 0.458 170 L N 1.766 122.781 121.223 -0.348 0.000 2.201 170 L HA -0.081 4.259 4.340 0.000 0.000 0.212 170 L C 1.988 178.915 176.870 0.095 0.000 1.105 170 L CA 0.655 55.405 54.840 -0.150 0.000 0.775 170 L CB -0.630 41.299 42.059 -0.216 0.000 0.913 170 L HN 0.265 nan 8.230 nan 0.000 0.440 171 N N -0.239 118.517 118.700 0.094 0.000 2.188 171 N HA -0.127 4.613 4.740 0.000 0.000 0.184 171 N C 1.882 177.444 175.510 0.086 0.000 1.018 171 N CA 1.028 54.189 53.050 0.185 0.000 0.858 171 N CB -0.252 38.342 38.487 0.179 0.000 0.989 171 N HN 0.100 nan 8.380 nan 0.000 0.426 172 V N 1.210 121.133 119.914 0.015 0.000 2.358 172 V HA -0.140 3.980 4.120 0.000 0.000 0.246 172 V C 2.284 178.424 176.094 0.076 0.000 1.047 172 V CA 0.933 63.268 62.300 0.058 0.000 1.035 172 V CB -0.449 31.429 31.823 0.092 0.000 0.658 172 V HN 0.203 nan 8.190 nan 0.000 0.452 173 L N 1.227 122.450 121.223 0.000 0.000 2.027 173 L HA -0.122 4.218 4.340 0.000 0.000 0.206 173 L C 2.612 179.458 176.870 -0.039 0.000 1.074 173 L CA 2.858 57.663 54.840 -0.058 0.000 0.745 173 L CB -1.305 40.623 42.059 -0.218 0.000 0.898 173 L HN 0.573 nan 8.230 nan 0.000 0.433 174 T N -4.187 110.383 114.554 0.026 0.000 3.113 174 T HA -0.032 4.318 4.350 0.000 0.000 0.263 174 T C 1.862 176.548 174.700 -0.022 0.000 1.143 174 T CA 0.928 63.034 62.100 0.009 0.000 1.090 174 T CB -0.641 68.264 68.868 0.061 0.000 0.922 174 T HN 0.310 nan 8.240 nan 0.000 0.521 175 S N 1.473 117.183 115.700 0.016 0.000 2.402 175 S HA -0.053 4.418 4.470 0.000 0.000 0.233 175 S C 1.763 176.362 174.600 -0.001 0.000 1.030 175 S CA 1.065 59.275 58.200 0.017 0.000 1.003 175 S CB -0.322 62.912 63.200 0.056 0.000 0.813 175 S HN 0.448 nan 8.310 nan 0.000 0.477 176 I N 0.517 121.090 120.570 0.006 0.000 2.339 176 I HA 0.253 4.423 4.170 0.000 0.000 0.245 176 I C 1.042 177.063 176.117 -0.160 0.000 1.096 176 I CA 0.366 61.673 61.300 0.012 0.000 1.408 176 I CB -1.441 36.658 38.000 0.165 0.000 1.092 176 I HN 0.217 nan 8.210 nan 0.000 0.423 177 A N 0.144 122.780 122.820 -0.306 0.000 2.608 177 A HA 0.623 4.943 4.320 0.000 0.000 0.292 177 A C -1.103 176.194 177.584 -0.477 0.000 1.066 177 A CA -0.487 51.184 52.037 -0.610 0.000 0.676 177 A CB 1.245 19.317 19.000 -1.547 0.000 1.277 177 A HN -0.029 nan 8.150 nan 0.000 0.413 178 I N 2.585 122.894 120.570 -0.435 0.000 2.377 178 I HA 0.425 4.595 4.170 0.000 0.000 0.293 178 I C -2.109 173.793 176.117 -0.358 0.000 0.987 178 I CA -1.688 59.416 61.300 -0.326 0.000 1.185 178 I CB 1.823 39.665 38.000 -0.263 0.000 1.341 178 I HN 0.513 nan 8.210 nan 0.000 0.455 179 P HA 0.352 nan 4.420 nan 0.000 0.284 179 P C -0.044 177.068 177.300 -0.313 0.000 1.258 179 P CA -0.626 62.187 63.100 -0.479 0.000 0.824 179 P CB 1.756 32.817 31.700 -1.066 0.000 1.038 180 K N 0.082 120.347 120.400 -0.224 0.000 2.025 180 K HA 0.049 4.369 4.320 0.000 0.000 0.207 180 K C 0.457 176.972 176.600 -0.142 0.000 1.049 180 K CA 1.169 57.364 56.287 -0.152 0.000 0.933 180 K CB -0.083 32.358 32.500 -0.099 0.000 0.714 180 K HN 0.272 nan 8.250 nan 0.000 0.438 181 V N 1.360 121.164 119.914 -0.182 0.000 2.789 181 V HA 0.359 4.480 4.120 0.000 0.000 0.311 181 V C -0.724 175.229 176.094 -0.235 0.000 1.073 181 V CA -0.798 61.399 62.300 -0.172 0.000 0.921 181 V CB 2.215 33.971 31.823 -0.111 0.000 1.009 181 V HN 0.078 nan 8.190 nan 0.000 0.426 182 I N 3.146 123.581 120.570 -0.225 0.000 2.418 182 I HA 0.442 4.612 4.170 0.000 0.000 0.287 182 I C -0.705 175.251 176.117 -0.268 0.000 1.008 182 I CA -0.404 60.798 61.300 -0.163 0.000 1.104 182 I CB 1.547 39.523 38.000 -0.040 0.000 1.264 182 I HN 0.753 nan 8.210 nan 0.000 0.438 183 H N 5.437 124.284 119.070 -0.372 0.000 2.466 183 H HA 0.685 5.241 4.556 0.000 0.000 0.338 183 H C -0.582 174.574 175.328 -0.287 0.000 1.091 183 H CA -0.255 55.578 56.048 -0.357 0.000 1.207 183 H CB 1.325 30.887 29.762 -0.333 0.000 1.466 183 H HN 0.648 nan 8.280 nan 0.000 0.493 184 S N 2.804 118.349 115.700 -0.258 0.000 2.656 184 S HA 0.269 4.739 4.470 0.000 0.000 0.273 184 S C -1.003 173.484 174.600 -0.189 0.000 1.168 184 S CA -0.903 57.116 58.200 -0.302 0.000 0.817 184 S CB 1.357 64.141 63.200 -0.693 0.000 1.146 184 S HN 0.776 nan 8.310 nan 0.000 0.475 185 D N 0.097 120.372 120.400 -0.208 0.000 2.398 185 D HA 0.213 4.853 4.640 0.000 0.000 0.264 185 D C 0.169 176.650 176.300 0.303 0.000 1.263 185 D CA -0.370 53.658 54.000 0.047 0.000 1.037 185 D CB -0.052 40.801 40.800 0.088 0.000 1.101 185 D HN 0.652 nan 8.370 nan 0.000 0.551 186 Q N -0.791 119.121 119.800 0.187 0.000 2.242 186 Q HA 0.285 4.625 4.340 0.000 0.000 0.246 186 Q C 0.375 176.400 176.000 0.042 0.000 0.883 186 Q CA -0.485 55.378 55.803 0.100 0.000 0.984 186 Q CB 0.508 29.234 28.738 -0.019 0.000 1.096 186 Q HN 0.544 nan 8.270 nan 0.000 0.452 187 G N 0.064 108.929 108.800 0.108 0.000 2.484 187 G HA2 0.128 4.088 3.960 0.000 0.000 0.235 187 G HA3 0.128 4.088 3.960 0.000 0.000 0.235 187 G C 0.994 175.790 174.900 -0.173 0.000 1.282 187 G CA 0.213 45.268 45.100 -0.074 0.000 0.857 187 G HN 0.389 nan 8.290 nan 0.000 0.571 188 A N 2.286 124.986 122.820 -0.199 0.000 1.958 188 A HA -0.021 4.299 4.320 0.000 0.000 0.221 188 A C 2.800 180.227 177.584 -0.261 0.000 1.178 188 A CA 2.706 54.630 52.037 -0.187 0.000 0.642 188 A CB -0.756 18.145 19.000 -0.165 0.000 0.816 188 A HN 1.514 nan 8.150 nan 0.000 0.453 189 A N -1.421 121.107 122.820 -0.486 0.000 1.978 189 A HA 0.010 4.330 4.320 0.000 0.000 0.220 189 A C 1.686 178.925 177.584 -0.576 0.000 1.170 189 A CA 1.698 53.363 52.037 -0.620 0.000 0.636 189 A CB -0.606 17.875 19.000 -0.866 0.000 0.810 189 A HN 0.536 nan 8.150 nan 0.000 0.448 190 F N -0.560 119.302 119.950 -0.147 0.000 2.731 190 F HA 0.115 4.642 4.527 0.000 0.000 0.298 190 F C 2.241 178.261 175.800 0.367 0.000 1.106 190 F CA 1.021 58.991 58.000 -0.051 0.000 1.329 190 F CB -0.517 38.552 39.000 0.116 0.000 1.100 190 F HN 0.265 nan 8.300 nan 0.000 0.592 191 T N -3.303 111.401 114.554 0.249 0.000 3.023 191 T HA 0.132 4.482 4.350 0.000 0.000 0.253 191 T C 0.908 175.660 174.700 0.085 0.000 1.038 191 T CA 0.187 62.329 62.100 0.069 0.000 0.962 191 T CB -0.627 68.139 68.868 -0.170 0.000 1.018 191 T HN 0.087 nan 8.240 nan 0.000 0.521 192 S N 2.062 117.830 115.700 0.113 0.000 2.568 192 S HA 0.176 4.646 4.470 0.000 0.000 0.282 192 S C 1.583 176.279 174.600 0.160 0.000 1.338 192 S CA -0.027 58.229 58.200 0.094 0.000 1.045 192 S CB 1.057 64.297 63.200 0.067 0.000 0.873 192 S HN 0.471 nan 8.310 nan 0.000 0.516 193 S N 2.073 117.837 115.700 0.107 0.000 2.402 193 S HA -0.124 4.346 4.470 0.000 0.000 0.229 193 S C 1.703 176.388 174.600 0.142 0.000 1.021 193 S CA 1.248 59.515 58.200 0.112 0.000 0.974 193 S CB -1.384 61.857 63.200 0.069 0.000 0.800 193 S HN 0.817 nan 8.310 nan 0.000 0.484 194 T N 1.801 116.443 114.554 0.147 0.000 2.720 194 T HA -0.020 4.330 4.350 0.000 0.000 0.268 194 T C 1.251 176.114 174.700 0.272 0.000 1.037 194 T CA 1.402 63.604 62.100 0.170 0.000 1.144 194 T CB -0.513 68.434 68.868 0.133 0.000 0.864 194 T HN 0.444 nan 8.240 nan 0.000 0.444 195 F N 1.958 121.987 119.950 0.132 0.000 2.186 195 F HA 0.138 4.665 4.527 -0.000 0.000 0.299 195 F C 2.396 178.360 175.800 0.273 0.000 1.090 195 F CA 0.472 58.587 58.000 0.192 0.000 1.307 195 F CB -0.770 38.333 39.000 0.172 0.000 1.019 195 F HN 0.134 nan 8.300 nan 0.000 0.489 196 A N -0.077 122.868 122.820 0.209 0.000 1.902 196 A HA -0.212 4.109 4.320 0.000 0.000 0.217 196 A C 2.143 179.753 177.584 0.042 0.000 1.181 196 A CA 1.875 53.969 52.037 0.095 0.000 0.623 196 A CB -0.891 18.192 19.000 0.138 0.000 0.818 196 A HN 0.484 nan 8.150 nan 0.000 0.443 197 E N -1.721 118.529 120.200 0.084 0.000 2.110 197 E HA -0.240 4.110 4.350 0.000 0.000 0.193 197 E C 1.697 178.318 176.600 0.035 0.000 0.988 197 E CA 1.359 57.791 56.400 0.053 0.000 0.804 197 E CB -0.236 29.510 29.700 0.076 0.000 0.745 197 E HN 0.864 nan 8.360 nan 0.000 0.458 198 W N 0.972 122.213 121.300 -0.097 0.000 2.388 198 W HA -0.136 4.523 4.660 -0.000 0.000 0.294 198 W C 2.173 178.564 176.519 -0.213 0.000 1.212 198 W CA 1.762 59.032 57.345 -0.126 0.000 1.271 198 W CB -0.117 29.292 29.460 -0.084 0.000 1.126 198 W HN 0.022 nan 8.180 nan 0.000 0.535 199 A N 0.410 123.129 122.820 -0.168 0.000 1.872 199 A HA -0.162 4.158 4.320 0.000 0.000 0.214 199 A C 2.031 179.423 177.584 -0.321 0.000 1.187 199 A CA 1.793 53.629 52.037 -0.335 0.000 0.614 199 A CB -0.927 17.924 19.000 -0.249 0.000 0.826 199 A HN 0.330 nan 8.150 nan 0.000 0.442 200 K N -0.166 120.118 120.400 -0.193 0.000 2.057 200 K HA -0.178 4.142 4.320 0.000 0.000 0.207 200 K C 1.842 178.330 176.600 -0.186 0.000 1.049 200 K CA 1.585 57.786 56.287 -0.144 0.000 0.931 200 K CB -0.202 32.254 32.500 -0.075 0.000 0.714 200 K HN 0.570 nan 8.250 nan 0.000 0.440 201 E N -0.171 119.896 120.200 -0.223 0.000 2.284 201 E HA -0.197 4.153 4.350 0.000 0.000 0.200 201 E C 1.164 177.587 176.600 -0.294 0.000 1.008 201 E CA 1.194 57.450 56.400 -0.240 0.000 0.829 201 E CB 0.142 29.684 29.700 -0.264 0.000 0.744 201 E HN 0.272 nan 8.360 nan 0.000 0.491 202 R N -1.770 118.498 120.500 -0.386 0.000 2.535 202 R HA 0.185 4.525 4.340 0.000 0.000 0.323 202 R C 0.851 176.973 176.300 -0.298 0.000 0.979 202 R CA 0.421 56.285 56.100 -0.393 0.000 1.120 202 R CB 1.363 31.296 30.300 -0.611 0.000 1.306 202 R HN 0.158 nan 8.270 nan 0.000 0.540 203 G N 1.759 110.416 108.800 -0.238 0.000 2.162 203 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 203 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 203 G C 0.156 174.957 174.900 -0.166 0.000 0.976 203 G CA -0.080 44.915 45.100 -0.175 0.000 0.655 203 G HN 0.240 nan 8.290 nan 0.000 0.533 204 I N 1.137 121.579 120.570 -0.212 0.000 2.371 204 I HA 0.328 4.498 4.170 0.000 0.000 0.290 204 I C 0.708 176.762 176.117 -0.105 0.000 1.028 204 I CA -0.993 60.195 61.300 -0.185 0.000 1.345 204 I CB 0.869 38.719 38.000 -0.249 0.000 1.407 204 I HN 0.229 nan 8.210 nan 0.000 0.501 205 H N 7.174 126.146 119.070 -0.164 0.000 2.620 205 H HA 0.429 4.985 4.556 0.000 0.000 0.313 205 H C -0.923 174.302 175.328 -0.172 0.000 1.075 205 H CA -0.288 55.677 56.048 -0.139 0.000 1.397 205 H CB 0.687 30.382 29.762 -0.112 0.000 1.446 205 H HN 0.436 nan 8.280 nan 0.000 0.493 206 L N 4.856 125.701 121.223 -0.629 0.000 2.292 206 L HA 0.315 4.655 4.340 0.000 0.000 0.284 206 L C 0.331 176.569 176.870 -1.053 0.000 1.065 206 L CA -0.243 54.165 54.840 -0.719 0.000 0.806 206 L CB 1.014 42.794 42.059 -0.465 0.000 1.175 206 L HN 0.673 nan 8.230 nan 0.000 0.431 207 E N 2.789 122.395 120.200 -0.989 0.000 2.210 207 E HA 0.503 4.853 4.350 0.000 0.000 0.266 207 E C -1.674 174.287 176.600 -1.065 0.000 0.883 207 E CA -0.646 55.292 56.400 -0.770 0.000 0.761 207 E CB 1.535 30.979 29.700 -0.428 0.000 1.156 207 E HN 0.275 nan 8.360 nan 0.000 0.412 208 F N 1.443 121.165 119.950 -0.379 0.000 2.469 208 F HA 0.346 4.873 4.527 -0.000 0.000 0.332 208 F C 0.673 176.335 175.800 -0.230 0.000 1.103 208 F CA -0.689 57.116 58.000 -0.325 0.000 0.979 208 F CB 2.051 40.988 39.000 -0.105 0.000 1.137 208 F HN 0.257 nan 8.300 nan 0.000 0.463 209 S N 0.789 116.542 115.700 0.088 0.000 2.579 209 S HA 0.195 4.665 4.470 0.000 0.000 0.275 209 S C 0.127 174.909 174.600 0.303 0.000 1.345 209 S CA -0.699 57.732 58.200 0.385 0.000 1.031 209 S CB 0.411 63.998 63.200 0.645 0.000 0.892 209 S HN 0.724 nan 8.310 nan 0.000 0.529 210 T N 1.987 116.716 114.554 0.291 0.000 2.906 210 T HA 0.217 4.567 4.350 0.000 0.000 0.320 210 T C -2.564 172.289 174.700 0.255 0.000 1.088 210 T CA -1.297 60.937 62.100 0.224 0.000 1.120 210 T CB -0.296 68.670 68.868 0.163 0.000 1.000 210 T HN 0.331 nan 8.240 nan 0.000 0.550 211 P HA 0.076 nan 4.420 nan 0.000 0.271 211 P C -0.425 177.096 177.300 0.368 0.000 1.216 211 P CA -0.270 62.979 63.100 0.248 0.000 0.776 211 P CB -0.189 31.675 31.700 0.273 0.000 0.881 212 Y N -0.737 119.679 120.300 0.193 0.000 3.037 212 Y HA -0.247 4.303 4.550 0.000 0.000 0.204 212 Y C 0.698 176.740 175.900 0.237 0.000 1.275 212 Y CA 1.025 59.232 58.100 0.178 0.000 1.066 212 Y CB -2.344 36.188 38.460 0.120 0.000 1.305 212 Y HN 0.576 nan 8.280 nan 0.000 0.499 213 H N 0.731 119.926 119.070 0.210 0.000 2.490 213 H HA 0.166 4.722 4.556 0.000 0.000 0.230 213 H C -2.151 173.220 175.328 0.072 0.000 1.417 213 H CA -1.685 54.453 56.048 0.150 0.000 1.449 213 H CB 1.377 31.234 29.762 0.157 0.000 1.649 213 H HN 0.034 nan 8.280 nan 0.000 0.519 214 P HA -0.120 nan 4.420 nan 0.000 0.225 214 P C 1.031 177.918 177.300 -0.689 0.000 1.148 214 P CA 0.706 63.544 63.100 -0.436 0.000 0.779 214 P CB 0.475 32.061 31.700 -0.189 0.000 0.780 215 Q N 0.027 119.463 119.800 -0.606 0.000 2.197 215 Q HA -0.117 4.223 4.340 0.000 0.000 0.207 215 Q C 2.418 178.210 176.000 -0.347 0.000 0.984 215 Q CA 1.779 57.287 55.803 -0.491 0.000 0.869 215 Q CB -1.110 27.326 28.738 -0.504 0.000 0.906 215 Q HN 0.211 nan 8.270 nan 0.000 0.426 216 S N 0.295 115.870 115.700 -0.208 0.000 2.400 216 S HA -0.123 4.347 4.470 0.000 0.000 0.232 216 S C 0.900 175.483 174.600 -0.028 0.000 1.025 216 S CA 1.252 59.513 58.200 0.101 0.000 0.993 216 S CB -0.278 63.176 63.200 0.423 0.000 0.808 216 S HN 0.622 nan 8.310 nan 0.000 0.478 217 H N -1.190 117.820 119.070 -0.101 0.000 2.505 217 H HA 0.479 5.035 4.556 0.000 0.000 0.260 217 H C 1.313 176.425 175.328 -0.359 0.000 1.232 217 H CA 0.089 55.951 56.048 -0.310 0.000 0.991 217 H CB -0.739 29.037 29.762 0.023 0.000 1.729 217 H HN 0.229 nan 8.280 nan 0.000 0.561 218 G N 1.489 110.024 108.800 -0.442 0.000 2.485 218 G HA2 -0.279 3.681 3.960 0.000 0.000 0.221 218 G HA3 -0.279 3.681 3.960 0.000 0.000 0.221 218 G C 1.710 176.431 174.900 -0.299 0.000 1.115 218 G CA 0.214 45.106 45.100 -0.346 0.000 0.751 218 G HN 0.328 nan 8.290 nan 0.000 0.567 219 K N -0.302 119.842 120.400 -0.427 0.000 2.044 219 K HA -0.094 4.226 4.320 0.000 0.000 0.210 219 K C 2.543 179.040 176.600 -0.172 0.000 1.049 219 K CA 1.604 57.695 56.287 -0.326 0.000 0.927 219 K CB -0.533 31.689 32.500 -0.463 0.000 0.713 219 K HN 0.261 nan 8.250 nan 0.000 0.443 220 V N 1.335 121.174 119.914 -0.126 0.000 2.488 220 V HA -0.145 3.975 4.120 0.000 0.000 0.246 220 V C 1.908 178.000 176.094 -0.003 0.000 1.046 220 V CA 1.580 63.886 62.300 0.012 0.000 1.053 220 V CB -0.097 31.806 31.823 0.134 0.000 0.679 220 V HN 0.258 nan 8.190 nan 0.000 0.458 221 E N 0.469 120.650 120.200 -0.031 0.000 2.051 221 E HA -0.252 4.098 4.350 0.000 0.000 0.192 221 E C 2.332 178.895 176.600 -0.061 0.000 0.991 221 E CA 1.514 57.888 56.400 -0.043 0.000 0.799 221 E CB -0.455 29.175 29.700 -0.116 0.000 0.748 221 E HN 0.467 nan 8.360 nan 0.000 0.449 222 R N 1.501 121.948 120.500 -0.089 0.000 2.120 222 R HA -0.112 4.228 4.340 0.000 0.000 0.234 222 R C 2.011 178.272 176.300 -0.064 0.000 1.123 222 R CA 1.529 57.582 56.100 -0.079 0.000 0.975 222 R CB -0.219 30.027 30.300 -0.090 0.000 0.866 222 R HN -0.090 nan 8.270 nan 0.000 0.446 223 K N 0.235 120.599 120.400 -0.061 0.000 2.155 223 K HA 0.013 4.333 4.320 0.000 0.000 0.203 223 K C 1.489 178.056 176.600 -0.055 0.000 1.052 223 K CA 1.354 57.606 56.287 -0.059 0.000 0.948 223 K CB -0.195 32.272 32.500 -0.055 0.000 0.728 223 K HN 0.184 nan 8.250 nan 0.000 0.448 224 N N 0.129 118.804 118.700 -0.040 0.000 2.061 224 N HA -0.188 4.552 4.740 0.000 0.000 0.193 224 N C 1.727 177.206 175.510 -0.051 0.000 1.030 224 N CA 1.520 54.547 53.050 -0.038 0.000 0.856 224 N CB -0.832 37.647 38.487 -0.014 0.000 1.023 224 N HN 0.197 nan 8.380 nan 0.000 0.424 225 S N 0.900 116.570 115.700 -0.049 0.000 2.359 225 S HA -0.171 4.299 4.470 0.000 0.000 0.222 225 S C 1.282 175.849 174.600 -0.055 0.000 1.038 225 S CA 1.578 59.748 58.200 -0.050 0.000 1.051 225 S CB -0.370 62.801 63.200 -0.048 0.000 0.944 225 S HN 0.219 nan 8.310 nan 0.000 0.433 226 D N 0.919 121.284 120.400 -0.058 0.000 2.149 226 D HA -0.069 4.571 4.640 0.000 0.000 0.198 226 D C 1.887 178.146 176.300 -0.068 0.000 0.990 226 D CA 1.118 55.081 54.000 -0.062 0.000 0.839 226 D CB -0.447 40.313 40.800 -0.067 0.000 0.948 226 D HN 0.472 nan 8.370 nan 0.000 0.460 227 I N 0.781 121.306 120.570 -0.075 0.000 2.142 227 I HA -0.263 3.908 4.170 0.000 0.000 0.240 227 I C 2.362 178.429 176.117 -0.083 0.000 1.078 227 I CA 1.223 62.473 61.300 -0.084 0.000 1.343 227 I CB -0.100 37.846 38.000 -0.090 0.000 1.046 227 I HN -0.092 nan 8.210 nan 0.000 0.405 228 K N 0.178 120.526 120.400 -0.086 0.000 2.097 228 K HA -0.222 4.098 4.320 0.000 0.000 0.206 228 K C 2.290 178.852 176.600 -0.064 0.000 1.049 228 K CA 1.343 57.577 56.287 -0.088 0.000 0.933 228 K CB -0.197 32.252 32.500 -0.086 0.000 0.717 228 K HN 0.184 nan 8.250 nan 0.000 0.442 229 R N 0.818 121.286 120.500 -0.055 0.000 2.073 229 R HA -0.147 4.193 4.340 0.000 0.000 0.234 229 R C 2.246 178.523 176.300 -0.039 0.000 1.134 229 R CA 1.204 57.278 56.100 -0.043 0.000 0.952 229 R CB -0.218 30.057 30.300 -0.042 0.000 0.850 229 R HN 0.088 nan 8.270 nan 0.000 0.433 230 L N 0.778 121.975 121.223 -0.044 0.000 2.109 230 L HA -0.029 4.311 4.340 0.000 0.000 0.207 230 L C 1.911 178.766 176.870 -0.026 0.000 1.086 230 L CA 1.459 56.276 54.840 -0.038 0.000 0.760 230 L CB -0.368 41.662 42.059 -0.048 0.000 0.910 230 L HN 0.250 nan 8.230 nan 0.000 0.437 231 L N -1.088 120.117 121.223 -0.029 0.000 2.042 231 L HA -0.252 4.088 4.340 0.000 0.000 0.210 231 L C 2.346 179.219 176.870 0.006 0.000 1.076 231 L CA 1.872 56.709 54.840 -0.005 0.000 0.749 231 L CB -0.938 41.106 42.059 -0.026 0.000 0.893 231 L HN 0.281 nan 8.230 nan 0.000 0.432 232 T N -0.412 114.134 114.554 -0.012 0.000 2.652 232 T HA -0.228 4.122 4.350 0.000 0.000 0.267 232 T C 1.881 176.582 174.700 0.001 0.000 1.039 232 T CA 1.479 63.575 62.100 -0.005 0.000 1.153 232 T CB -0.122 68.735 68.868 -0.017 0.000 0.863 232 T HN 0.280 nan 8.240 nan 0.000 0.428 233 K N 0.697 121.093 120.400 -0.007 0.000 2.063 233 K HA -0.012 4.308 4.320 0.000 0.000 0.208 233 K C 2.216 178.817 176.600 0.002 0.000 1.048 233 K CA 1.113 57.397 56.287 -0.006 0.000 0.928 233 K CB -0.351 32.141 32.500 -0.013 0.000 0.713 233 K HN 0.300 nan 8.250 nan 0.000 0.442 234 L N 0.521 121.747 121.223 0.006 0.000 2.291 234 L HA -0.096 4.244 4.340 0.000 0.000 0.214 234 L C 1.816 178.702 176.870 0.025 0.000 1.120 234 L CA 0.724 55.572 54.840 0.014 0.000 0.799 234 L CB -0.093 41.976 42.059 0.016 0.000 0.925 234 L HN 0.177 nan 8.230 nan 0.000 0.446 235 L N -0.952 120.290 121.223 0.032 0.000 2.607 235 L HA 0.115 4.455 4.340 0.000 0.000 0.228 235 L C 0.566 177.455 176.870 0.031 0.000 1.123 235 L CA -0.441 54.425 54.840 0.043 0.000 0.890 235 L CB 0.468 42.567 42.059 0.067 0.000 1.103 235 L HN -0.102 nan 8.230 nan 0.000 0.468 236 V N 1.675 121.601 119.914 0.020 0.000 2.584 236 V HA 0.019 4.139 4.120 0.000 0.000 0.303 236 V C 1.526 177.629 176.094 0.015 0.000 1.035 236 V CA 1.426 63.734 62.300 0.014 0.000 1.172 236 V CB 0.170 31.997 31.823 0.007 0.000 0.896 236 V HN 0.696 nan 8.190 nan 0.000 0.486 237 G N 4.679 113.487 108.800 0.014 0.000 2.168 237 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 237 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 237 G C 0.289 175.199 174.900 0.016 0.000 0.977 237 G CA 0.648 45.756 45.100 0.013 0.000 0.659 237 G HN 0.680 nan 8.290 nan 0.000 0.533 238 R N 0.143 120.656 120.500 0.022 0.000 2.902 238 R HA 0.619 4.959 4.340 0.000 0.000 0.258 238 R C -2.341 173.978 176.300 0.031 0.000 1.071 238 R CA -1.732 54.382 56.100 0.024 0.000 1.024 238 R CB 1.132 31.448 30.300 0.027 0.000 1.184 238 R HN 0.136 nan 8.270 nan 0.000 0.492 239 P HA 0.024 nan 4.420 nan 0.000 0.274 239 P C -0.153 177.182 177.300 0.058 0.000 1.231 239 P CA -0.271 62.852 63.100 0.037 0.000 0.790 239 P CB 0.550 32.265 31.700 0.025 0.000 0.951 240 T N -2.781 111.822 114.554 0.082 0.000 4.508 240 T HA 0.306 4.656 4.350 0.000 0.000 0.232 240 T C 0.675 175.475 174.700 0.167 0.000 1.027 240 T CA -0.570 61.618 62.100 0.146 0.000 0.999 240 T CB -1.434 67.543 68.868 0.180 0.000 1.402 240 T HN 0.543 nan 8.240 nan 0.000 1.003 241 K N 2.995 123.449 120.400 0.090 0.000 2.180 241 K HA 0.310 4.630 4.320 0.000 0.000 0.250 241 K C 0.881 177.511 176.600 0.050 0.000 1.135 241 K CA -0.854 55.434 56.287 0.002 0.000 1.037 241 K CB -0.966 31.530 32.500 -0.007 0.000 1.624 241 K HN 0.911 nan 8.250 nan 0.000 0.382 242 W N -0.063 121.285 121.300 0.080 0.000 2.737 242 W HA -0.051 4.609 4.660 0.001 0.000 0.262 242 W C 1.232 177.790 176.519 0.065 0.000 1.282 242 W CA 0.137 57.516 57.345 0.056 0.000 1.386 242 W CB -0.344 29.139 29.460 0.038 0.000 1.099 242 W HN 0.633 nan 8.180 nan 0.000 0.621 243 Y N 3.306 123.318 120.300 -0.479 0.000 2.069 243 Y HA -0.309 4.242 4.550 0.001 0.000 0.278 243 Y C 1.969 177.804 175.900 -0.110 0.000 1.175 243 Y CA 2.693 60.548 58.100 -0.410 0.000 1.134 243 Y CB -0.663 37.458 38.460 -0.565 0.000 0.965 243 Y HN -0.219 nan 8.280 nan 0.000 0.498 244 D N -0.100 120.319 120.400 0.033 0.000 2.350 244 D HA -0.095 4.545 4.640 0.000 0.000 0.216 244 D C 1.933 178.209 176.300 -0.040 0.000 0.968 244 D CA 0.958 54.952 54.000 -0.010 0.000 0.894 244 D CB -0.118 40.719 40.800 0.063 0.000 0.909 244 D HN 0.445 nan 8.370 nan 0.000 0.520 245 L N -0.184 121.043 121.223 0.007 0.000 2.375 245 L HA 0.066 4.406 4.340 0.000 0.000 0.215 245 L C 2.316 179.180 176.870 -0.010 0.000 1.108 245 L CA 0.003 54.855 54.840 0.020 0.000 0.830 245 L CB 0.044 42.148 42.059 0.075 0.000 0.959 245 L HN 0.018 nan 8.230 nan 0.000 0.457 246 L N 0.642 121.852 121.223 -0.021 0.000 1.997 246 L HA -0.226 4.114 4.340 0.000 0.000 0.216 246 L C -0.071 176.732 176.870 -0.110 0.000 1.074 246 L CA 2.121 56.928 54.840 -0.055 0.000 0.763 246 L CB -1.861 40.149 42.059 -0.083 0.000 0.890 246 L HN 0.249 nan 8.230 nan 0.000 0.434 247 P HA -0.127 nan 4.420 nan 0.000 0.215 247 P C 1.919 179.160 177.300 -0.097 0.000 1.153 247 P CA 1.136 64.164 63.100 -0.119 0.000 0.853 247 P CB 0.019 31.658 31.700 -0.103 0.000 0.788 248 V N -0.542 119.327 119.914 -0.075 0.000 2.295 248 V HA -0.201 3.919 4.120 0.000 0.000 0.246 248 V C 2.476 178.525 176.094 -0.076 0.000 1.049 248 V CA 1.763 64.027 62.300 -0.061 0.000 1.024 248 V CB -1.345 30.456 31.823 -0.037 0.000 0.648 248 V HN -0.029 nan 8.190 nan 0.000 0.447 249 V N -0.355 119.513 119.914 -0.076 0.000 2.295 249 V HA -0.344 3.776 4.120 0.000 0.000 0.246 249 V C 2.450 178.461 176.094 -0.138 0.000 1.049 249 V CA 2.384 64.630 62.300 -0.090 0.000 1.024 249 V CB -0.693 31.087 31.823 -0.071 0.000 0.648 249 V HN 0.605 nan 8.190 nan 0.000 0.447 250 Q N -0.498 119.203 119.800 -0.165 0.000 1.998 250 Q HA -0.312 4.028 4.340 0.000 0.000 0.209 250 Q C 2.303 178.141 176.000 -0.270 0.000 1.002 250 Q CA 2.669 58.324 55.803 -0.246 0.000 0.858 250 Q CB -0.344 28.243 28.738 -0.251 0.000 0.932 250 Q HN 0.522 nan 8.270 nan 0.000 0.416 251 L N 0.457 121.564 121.223 -0.195 0.000 2.042 251 L HA -0.155 4.185 4.340 0.000 0.000 0.210 251 L C 2.185 178.961 176.870 -0.156 0.000 1.076 251 L CA 2.303 57.045 54.840 -0.164 0.000 0.749 251 L CB -0.819 41.179 42.059 -0.101 0.000 0.893 251 L HN 0.322 nan 8.230 nan 0.000 0.432 252 A N -0.611 122.130 122.820 -0.131 0.000 1.873 252 A HA -0.145 4.175 4.320 0.000 0.000 0.215 252 A C 2.243 179.751 177.584 -0.127 0.000 1.186 252 A CA 1.935 53.909 52.037 -0.106 0.000 0.616 252 A CB -0.853 18.099 19.000 -0.081 0.000 0.823 252 A HN 0.483 nan 8.150 nan 0.000 0.442 253 L N -0.315 120.814 121.223 -0.158 0.000 2.056 253 L HA -0.171 4.169 4.340 0.000 0.000 0.207 253 L C 2.072 178.814 176.870 -0.212 0.000 1.078 253 L CA 1.165 55.903 54.840 -0.169 0.000 0.749 253 L CB -0.735 41.218 42.059 -0.177 0.000 0.901 253 L HN 0.364 nan 8.230 nan 0.000 0.433 254 N N 0.326 118.839 118.700 -0.312 0.000 2.364 254 N HA -0.146 4.594 4.740 0.000 0.000 0.183 254 N C 1.045 176.469 175.510 -0.142 0.000 1.022 254 N CA 0.945 53.774 53.050 -0.369 0.000 0.883 254 N CB -0.241 37.788 38.487 -0.762 0.000 0.965 254 N HN 0.422 nan 8.380 nan 0.000 0.438 255 N N -0.141 118.472 118.700 -0.144 0.000 2.214 255 N HA 0.051 4.791 4.740 0.000 0.000 0.214 255 N C -0.456 174.957 175.510 -0.161 0.000 1.132 255 N CA 0.132 53.102 53.050 -0.135 0.000 0.856 255 N CB 0.823 39.223 38.487 -0.144 0.000 1.020 255 N HN 0.002 nan 8.380 nan 0.000 0.509 256 T N 0.771 115.242 114.554 -0.138 0.000 2.845 256 T HA 0.265 4.615 4.350 0.000 0.000 0.288 256 T C -0.144 174.495 174.700 -0.100 0.000 0.980 256 T CA -0.188 61.858 62.100 -0.090 0.000 1.071 256 T CB 0.768 69.601 68.868 -0.058 0.000 0.941 256 T HN -0.015 nan 8.240 nan 0.000 0.487 257 Y N 1.731 122.013 120.300 -0.029 0.000 2.442 257 Y HA 0.232 4.782 4.550 0.000 0.000 0.330 257 Y C 1.230 177.114 175.900 -0.028 0.000 1.129 257 Y CA 0.063 58.149 58.100 -0.023 0.000 1.365 257 Y CB 0.729 39.156 38.460 -0.055 0.000 1.233 257 Y HN 0.511 nan 8.280 nan 0.000 0.529 258 S N 5.642 121.428 115.700 0.142 0.000 2.422 258 S HA 0.195 4.665 4.470 0.000 0.000 0.283 258 S C -1.696 172.950 174.600 0.077 0.000 1.163 258 S CA -1.522 56.729 58.200 0.085 0.000 1.054 258 S CB 0.603 63.849 63.200 0.076 0.000 0.967 258 S HN 0.434 nan 8.310 nan 0.000 0.499 259 P HA -0.100 nan 4.420 nan 0.000 0.218 259 P C 1.472 178.736 177.300 -0.059 0.000 1.148 259 P CA 0.470 63.550 63.100 -0.034 0.000 0.822 259 P CB 0.118 31.784 31.700 -0.057 0.000 0.784 260 V N -0.939 118.933 119.914 -0.070 0.000 2.667 260 V HA -0.135 3.985 4.120 0.000 0.000 0.252 260 V C 1.895 177.966 176.094 -0.039 0.000 1.065 260 V CA 1.534 63.752 62.300 -0.137 0.000 1.083 260 V CB -0.764 30.896 31.823 -0.271 0.000 0.692 260 V HN 0.014 nan 8.190 nan 0.000 0.468 261 L N -0.790 120.468 121.223 0.060 0.000 2.249 261 L HA 0.177 4.517 4.340 0.000 0.000 0.207 261 L C 1.394 178.364 176.870 0.166 0.000 1.090 261 L CA 0.455 55.404 54.840 0.183 0.000 0.802 261 L CB -0.202 42.001 42.059 0.239 0.000 0.947 261 L HN 0.181 nan 8.230 nan 0.000 0.453 262 K N -0.851 119.568 120.400 0.031 0.000 3.281 262 K HA -0.212 4.108 4.320 0.000 0.000 0.295 262 K C -1.175 175.221 176.600 -0.339 0.000 1.233 262 K CA 0.987 57.174 56.287 -0.165 0.000 0.866 262 K CB -2.307 29.991 32.500 -0.336 0.000 1.265 262 K HN 0.292 nan 8.250 nan 0.000 0.482 263 Y N -0.482 119.989 120.300 0.286 0.000 2.562 263 Y HA 0.322 4.872 4.550 0.000 0.000 0.345 263 Y C 0.845 176.705 175.900 -0.068 0.000 1.045 263 Y CA -0.668 57.517 58.100 0.142 0.000 1.028 263 Y CB 1.643 40.153 38.460 0.084 0.000 1.297 263 Y HN 0.078 nan 8.280 nan 0.000 0.463 264 T N -1.546 112.924 114.554 -0.141 0.000 2.922 264 T HA 0.314 4.664 4.350 0.000 0.000 0.285 264 T C -2.320 172.396 174.700 0.027 0.000 1.005 264 T CA -2.221 59.772 62.100 -0.178 0.000 1.061 264 T CB 1.753 70.423 68.868 -0.330 0.000 1.007 264 T HN 0.289 nan 8.240 nan 0.000 0.502 265 P HA -0.140 nan 4.420 nan 0.000 0.217 265 P C 1.221 178.645 177.300 0.207 0.000 1.148 265 P CA 1.286 64.435 63.100 0.082 0.000 0.828 265 P CB -0.123 31.582 31.700 0.009 0.000 0.783 266 H N -0.115 119.074 119.070 0.198 0.000 2.321 266 H HA -0.135 4.421 4.556 0.000 0.000 0.300 266 H C 2.033 177.502 175.328 0.235 0.000 1.087 266 H CA 1.890 58.152 56.048 0.357 0.000 1.319 266 H CB -0.392 29.563 29.762 0.322 0.000 1.379 266 H HN 0.075 nan 8.280 nan 0.000 0.501 267 Q N -0.038 119.914 119.800 0.254 0.000 2.096 267 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 267 Q C 2.490 178.497 176.000 0.013 0.000 0.982 267 Q CA 1.767 57.673 55.803 0.172 0.000 0.850 267 Q CB -0.046 28.834 28.738 0.237 0.000 0.901 267 Q HN 0.514 nan 8.270 nan 0.000 0.422 268 L N -0.167 121.038 121.223 -0.031 0.000 2.141 268 L HA -0.168 4.172 4.340 0.000 0.000 0.209 268 L C 2.191 178.936 176.870 -0.209 0.000 1.094 268 L CA 0.347 55.111 54.840 -0.128 0.000 0.763 268 L CB -0.273 41.733 42.059 -0.089 0.000 0.908 268 L HN 0.255 nan 8.230 nan 0.000 0.437 269 L N -1.233 119.794 121.223 -0.327 0.000 2.131 269 L HA -0.032 4.308 4.340 0.000 0.000 0.206 269 L C 1.738 178.181 176.870 -0.711 0.000 1.087 269 L CA 1.880 56.316 54.840 -0.673 0.000 0.767 269 L CB -0.142 41.198 42.059 -1.198 0.000 0.917 269 L HN 0.053 nan 8.230 nan 0.000 0.441 270 F N -1.743 118.042 119.950 -0.276 0.000 2.740 270 F HA 0.384 4.911 4.527 -0.000 0.000 0.304 270 F C 1.810 177.540 175.800 -0.116 0.000 1.098 270 F CA 0.353 58.216 58.000 -0.228 0.000 1.258 270 F CB 0.068 38.842 39.000 -0.377 0.000 1.061 270 F HN 0.039 nan 8.300 nan 0.000 0.598 271 G N 2.012 110.856 108.800 0.073 0.000 2.162 271 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 271 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 271 G C -0.003 174.970 174.900 0.123 0.000 0.976 271 G CA 0.536 45.679 45.100 0.072 0.000 0.655 271 G HN 0.415 nan 8.290 nan 0.000 0.533 272 I N -0.282 120.390 120.570 0.170 0.000 2.743 272 I HA 0.346 4.516 4.170 0.000 0.000 0.292 272 I C -1.381 174.908 176.117 0.287 0.000 1.343 272 I CA -1.022 60.385 61.300 0.180 0.000 1.038 272 I CB 1.476 39.547 38.000 0.118 0.000 1.311 272 I HN -0.084 nan 8.210 nan 0.000 0.426 273 D N 4.766 125.316 120.400 0.250 0.000 2.399 273 D HA 0.206 4.846 4.640 0.000 0.000 0.241 273 D C 0.245 176.619 176.300 0.122 0.000 1.133 273 D CA 0.367 54.487 54.000 0.199 0.000 0.890 273 D CB 1.377 42.225 40.800 0.079 0.000 1.201 273 D HN 0.575 nan 8.370 nan 0.000 0.432 274 S N 1.621 117.301 115.700 -0.033 0.000 2.632 274 S HA 0.081 4.551 4.470 0.000 0.000 0.267 274 S C 0.511 175.064 174.600 -0.079 0.000 1.193 274 S CA -0.728 57.432 58.200 -0.067 0.000 1.003 274 S CB 0.440 63.575 63.200 -0.109 0.000 1.073 274 S HN 0.352 nan 8.310 nan 0.000 0.553 275 N N 1.652 120.314 118.700 -0.064 0.000 2.971 275 N HA 0.184 4.925 4.740 0.000 0.000 0.294 275 N C -0.361 175.115 175.510 -0.058 0.000 1.210 275 N CA 0.008 53.028 53.050 -0.050 0.000 1.157 275 N CB -0.957 37.508 38.487 -0.038 0.000 1.450 275 N HN 0.748 nan 8.380 nan 0.000 0.527 276 T N -1.002 113.513 114.554 -0.064 0.000 2.930 276 T HA 0.614 4.964 4.350 0.000 0.000 0.290 276 T C -2.724 171.973 174.700 -0.006 0.000 1.052 276 T CA -2.134 59.936 62.100 -0.049 0.000 1.017 276 T CB 1.277 70.093 68.868 -0.087 0.000 1.137 276 T HN -0.003 nan 8.240 nan 0.000 0.511 277 P HA 0.299 nan 4.420 nan 0.000 0.265 277 P C -0.343 177.115 177.300 0.262 0.000 1.193 277 P CA 0.078 63.226 63.100 0.080 0.000 0.765 277 P CB -0.393 31.431 31.700 0.206 0.000 0.823 278 F N -1.056 118.896 119.950 0.004 0.000 3.071 278 F HA -0.227 4.300 4.527 -0.000 0.000 0.295 278 F C 0.898 176.721 175.800 0.039 0.000 0.919 278 F CA 0.268 58.282 58.000 0.024 0.000 1.050 278 F CB -2.152 36.871 39.000 0.037 0.000 1.040 278 F HN 0.326 nan 8.300 nan 0.000 0.692 279 A N 0.961 123.849 122.820 0.114 0.000 2.511 279 A HA 0.216 4.536 4.320 0.000 0.000 0.242 279 A C 0.759 178.411 177.584 0.115 0.000 1.069 279 A CA -0.017 52.075 52.037 0.091 0.000 0.763 279 A CB 0.190 19.210 19.000 0.032 0.000 1.001 279 A HN 0.470 nan 8.150 nan 0.000 0.498 280 N N 1.942 120.727 118.700 0.142 0.000 2.497 280 N HA 0.019 4.759 4.740 0.000 0.000 0.268 280 N C 0.295 175.869 175.510 0.106 0.000 1.171 280 N CA 0.185 53.322 53.050 0.146 0.000 0.948 280 N CB 0.676 39.279 38.487 0.193 0.000 1.069 280 N HN 0.704 nan 8.380 nan 0.000 0.460 281 Q N 1.776 121.627 119.800 0.085 0.000 2.247 281 Q HA 0.036 4.376 4.340 0.000 0.000 0.211 281 Q C -0.015 176.022 176.000 0.062 0.000 0.861 281 Q CA -0.225 55.616 55.803 0.063 0.000 0.949 281 Q CB 0.541 29.305 28.738 0.043 0.000 1.115 281 Q HN 0.604 nan 8.270 nan 0.000 0.507 282 D N 1.234 121.679 120.400 0.074 0.000 2.228 282 D HA -0.127 4.513 4.640 0.000 0.000 0.203 282 D C 1.564 177.903 176.300 0.065 0.000 0.988 282 D CA 1.714 55.755 54.000 0.068 0.000 0.864 282 D CB 0.030 40.879 40.800 0.081 0.000 0.928 282 D HN 0.329 nan 8.370 nan 0.000 0.469 283 T N -2.153 112.443 114.554 0.070 0.000 3.215 283 T HA 0.173 4.523 4.350 0.000 0.000 0.271 283 T C 1.523 176.253 174.700 0.050 0.000 1.012 283 T CA -0.404 61.733 62.100 0.062 0.000 0.899 283 T CB -0.026 68.885 68.868 0.072 0.000 1.089 283 T HN -0.139 nan 8.240 nan 0.000 0.552 284 L N 1.809 123.059 121.223 0.044 0.000 2.081 284 L HA -0.027 4.314 4.340 0.000 0.000 0.212 284 L C 1.535 178.423 176.870 0.029 0.000 1.080 284 L CA 1.811 56.672 54.840 0.035 0.000 0.754 284 L CB -0.332 41.745 42.059 0.030 0.000 0.893 284 L HN 0.269 nan 8.230 nan 0.000 0.433 285 D N -1.430 118.987 120.400 0.029 0.000 2.360 285 D HA 0.150 4.790 4.640 0.000 0.000 0.210 285 D C 0.741 177.056 176.300 0.025 0.000 1.047 285 D CA 0.100 54.115 54.000 0.024 0.000 0.854 285 D CB 0.285 41.099 40.800 0.022 0.000 0.936 285 D HN 0.229 nan 8.370 nan 0.000 0.514 286 L N 1.191 122.432 121.223 0.030 0.000 2.453 286 L HA 0.183 4.523 4.340 0.000 0.000 0.261 286 L C 1.305 178.191 176.870 0.027 0.000 1.179 286 L CA -0.396 54.462 54.840 0.029 0.000 0.813 286 L CB 0.658 42.738 42.059 0.035 0.000 1.110 286 L HN -0.055 nan 8.230 nan 0.000 0.466 287 T N -1.664 112.904 114.554 0.024 0.000 2.828 287 T HA 0.111 4.461 4.350 0.000 0.000 0.290 287 T C 1.010 175.725 174.700 0.026 0.000 1.019 287 T CA -0.600 61.513 62.100 0.022 0.000 1.031 287 T CB 1.256 70.135 68.868 0.019 0.000 1.001 287 T HN 0.578 nan 8.240 nan 0.000 0.531 288 R N 0.661 121.176 120.500 0.026 0.000 2.103 288 R HA -0.137 4.203 4.340 0.000 0.000 0.242 288 R C 2.257 178.573 176.300 0.028 0.000 1.142 288 R CA 2.265 58.383 56.100 0.030 0.000 0.960 288 R CB -1.117 29.200 30.300 0.029 0.000 0.858 288 R HN 0.948 nan 8.270 nan 0.000 0.439 289 E N -0.058 120.156 120.200 0.023 0.000 2.077 289 E HA -0.197 4.153 4.350 0.000 0.000 0.193 289 E C 1.645 178.257 176.600 0.019 0.000 0.989 289 E CA 1.534 57.945 56.400 0.019 0.000 0.800 289 E CB 0.009 29.718 29.700 0.016 0.000 0.746 289 E HN 0.536 nan 8.360 nan 0.000 0.452 290 E N 0.322 120.535 120.200 0.021 0.000 2.077 290 E HA -0.219 4.131 4.350 0.000 0.000 0.193 290 E C 2.072 178.688 176.600 0.026 0.000 0.989 290 E CA 1.015 57.429 56.400 0.022 0.000 0.800 290 E CB -0.069 29.645 29.700 0.023 0.000 0.746 290 E HN 0.292 nan 8.360 nan 0.000 0.452 291 E N 0.803 121.022 120.200 0.031 0.000 2.085 291 E HA -0.200 4.150 4.350 0.000 0.000 0.194 291 E C 2.023 178.641 176.600 0.031 0.000 0.994 291 E CA 0.857 57.280 56.400 0.038 0.000 0.801 291 E CB 0.011 29.738 29.700 0.045 0.000 0.743 291 E HN 0.212 nan 8.360 nan 0.000 0.453 292 L N 0.073 121.311 121.223 0.026 0.000 2.291 292 L HA -0.101 4.239 4.340 0.000 0.000 0.214 292 L C 2.563 179.438 176.870 0.008 0.000 1.120 292 L CA 0.615 55.466 54.840 0.017 0.000 0.799 292 L CB -0.194 41.876 42.059 0.019 0.000 0.925 292 L HN 0.152 nan 8.230 nan 0.000 0.446 293 S N 0.250 115.957 115.700 0.012 0.000 2.362 293 S HA -0.126 4.344 4.470 0.000 0.000 0.221 293 S C 1.891 176.495 174.600 0.007 0.000 1.032 293 S CA 0.693 58.898 58.200 0.008 0.000 0.973 293 S CB -0.069 63.139 63.200 0.012 0.000 0.849 293 S HN 0.302 nan 8.310 nan 0.000 0.465 294 L N 1.711 122.943 121.223 0.015 0.000 2.046 294 L HA 0.066 4.406 4.340 0.000 0.000 0.208 294 L C 2.132 179.000 176.870 -0.003 0.000 1.077 294 L CA 1.659 56.510 54.840 0.018 0.000 0.747 294 L CB -0.900 41.181 42.059 0.037 0.000 0.896 294 L HN 0.448 nan 8.230 nan 0.000 0.432 295 L N -0.249 120.967 121.223 -0.012 0.000 1.989 295 L HA -0.284 4.056 4.340 0.000 0.000 0.211 295 L C 2.533 179.367 176.870 -0.060 0.000 1.071 295 L CA 2.017 56.828 54.840 -0.049 0.000 0.749 295 L CB -0.796 41.242 42.059 -0.036 0.000 0.890 295 L HN 0.440 nan 8.230 nan 0.000 0.431 296 Q N -0.967 118.812 119.800 -0.036 0.000 2.152 296 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 296 Q C 2.137 178.117 176.000 -0.033 0.000 0.985 296 Q CA 1.934 57.717 55.803 -0.033 0.000 0.863 296 Q CB -0.173 28.554 28.738 -0.018 0.000 0.904 296 Q HN 0.567 nan 8.270 nan 0.000 0.422 297 E N 0.836 121.021 120.200 -0.025 0.000 2.046 297 E HA -0.114 4.236 4.350 0.000 0.000 0.190 297 E C 1.621 178.205 176.600 -0.027 0.000 0.982 297 E CA 1.008 57.399 56.400 -0.015 0.000 0.800 297 E CB -0.181 29.520 29.700 0.002 0.000 0.756 297 E HN 0.353 nan 8.360 nan 0.000 0.449 298 I N 0.292 120.826 120.570 -0.060 0.000 2.286 298 I HA -0.253 3.917 4.170 0.000 0.000 0.248 298 I C 2.473 178.510 176.117 -0.133 0.000 1.115 298 I CA 1.152 62.380 61.300 -0.121 0.000 1.392 298 I CB -0.191 37.634 38.000 -0.291 0.000 1.065 298 I HN 0.063 nan 8.210 nan 0.000 0.418 299 R N 0.095 120.523 120.500 -0.120 0.000 2.115 299 R HA -0.124 4.216 4.340 0.000 0.000 0.230 299 R C 2.229 178.502 176.300 -0.045 0.000 1.111 299 R CA 1.929 57.973 56.100 -0.093 0.000 0.976 299 R CB -0.455 29.795 30.300 -0.083 0.000 0.870 299 R HN 0.500 nan 8.270 nan 0.000 0.445 300 T N -2.290 112.245 114.554 -0.032 0.000 3.067 300 T HA -0.014 4.336 4.350 0.000 0.000 0.257 300 T C 1.567 176.268 174.700 0.001 0.000 1.105 300 T CA 0.759 62.849 62.100 -0.016 0.000 1.104 300 T CB 0.182 69.041 68.868 -0.016 0.000 0.925 300 T HN 0.163 nan 8.240 nan 0.000 0.498 301 S N 0.751 116.459 115.700 0.014 0.000 2.574 301 S HA 0.412 4.882 4.470 0.000 0.000 0.242 301 S C 0.296 174.945 174.600 0.082 0.000 0.982 301 S CA -0.831 57.395 58.200 0.043 0.000 0.977 301 S CB -0.757 62.473 63.200 0.050 0.000 0.814 301 S HN 0.441 nan 8.310 nan 0.000 0.464 302 L N 2.705 123.975 121.223 0.079 0.000 2.416 302 L HA 0.298 4.638 4.340 0.000 0.000 0.272 302 L C 0.545 177.518 176.870 0.171 0.000 1.161 302 L CA -0.971 53.952 54.840 0.138 0.000 0.845 302 L CB 0.124 42.250 42.059 0.112 0.000 1.119 302 L HN 0.419 nan 8.230 nan 0.000 0.464 303 Y N 4.114 124.469 120.300 0.092 0.000 2.944 303 Y HA -0.154 4.396 4.550 0.000 0.000 0.340 303 Y C -0.042 175.923 175.900 0.108 0.000 1.275 303 Y CA 0.496 58.646 58.100 0.084 0.000 1.590 303 Y CB -0.141 38.352 38.460 0.056 0.000 1.218 303 Y HN 0.431 nan 8.280 nan 0.000 0.576 304 H N 8.987 127.641 119.070 -0.694 0.000 2.589 304 H HA 0.362 4.918 4.556 0.000 0.000 0.335 304 H C -2.549 172.231 175.328 -0.913 0.000 1.019 304 H CA -2.321 53.330 56.048 -0.662 0.000 1.213 304 H CB 1.705 31.300 29.762 -0.279 0.000 1.472 304 H HN 0.614 nan 8.280 nan 0.000 0.508 305 P HA 0.026 nan 4.420 nan 0.000 0.272 305 P C -0.500 176.553 177.300 -0.412 0.000 1.223 305 P CA -0.317 62.379 63.100 -0.673 0.000 0.784 305 P CB 1.149 32.641 31.700 -0.347 0.000 0.923 306 S N -0.340 115.268 115.700 -0.153 0.000 2.593 306 S HA 0.314 4.784 4.470 0.000 0.000 0.297 306 S C 0.087 174.666 174.600 -0.035 0.000 1.112 306 S CA -0.683 57.485 58.200 -0.054 0.000 1.043 306 S CB 0.904 64.103 63.200 -0.003 0.000 1.054 306 S HN 0.556 nan 8.310 nan 0.000 0.516 307 T N 3.736 118.284 114.554 -0.010 0.000 2.866 307 T HA 0.236 4.586 4.350 0.000 0.000 0.293 307 T C -1.953 172.746 174.700 -0.003 0.000 1.005 307 T CA -0.792 61.305 62.100 -0.006 0.000 1.162 307 T CB -0.566 68.304 68.868 0.004 0.000 0.968 307 T HN 0.644 nan 8.240 nan 0.000 0.530 308 P HA 0.399 nan 4.420 nan 0.000 0.276 308 P C -2.720 174.582 177.300 0.003 0.000 1.261 308 P CA -1.755 61.347 63.100 0.002 0.000 0.800 308 P CB -0.560 31.142 31.700 0.002 0.000 1.066 309 P HA 0.150 nan 4.420 nan 0.000 0.268 309 P C -0.340 176.964 177.300 0.006 0.000 1.205 309 P CA 0.000 63.104 63.100 0.007 0.000 0.771 309 P CB 0.044 31.749 31.700 0.009 0.000 0.858 310 A N 2.802 125.625 122.820 0.005 0.000 2.445 310 A HA 0.401 4.721 4.320 0.000 0.000 0.242 310 A C 0.783 178.375 177.584 0.014 0.000 1.075 310 A CA -0.105 51.936 52.037 0.005 0.000 0.777 310 A CB -0.418 18.582 19.000 0.001 0.000 1.013 310 A HN 0.643 nan 8.150 nan 0.000 0.493 311 S N 1.266 116.979 115.700 0.021 0.000 2.593 311 S HA 0.200 4.670 4.470 0.000 0.000 0.269 311 S C 1.205 175.824 174.600 0.032 0.000 1.334 311 S CA 0.039 58.256 58.200 0.029 0.000 1.015 311 S CB 0.784 64.007 63.200 0.038 0.000 0.912 311 S HN 1.432 nan 8.310 nan 0.000 0.541 312 S N 1.327 117.045 115.700 0.031 0.000 2.442 312 S HA -0.035 4.435 4.470 0.000 0.000 0.236 312 S C 0.928 175.551 174.600 0.039 0.000 1.007 312 S CA 0.435 58.653 58.200 0.030 0.000 0.965 312 S CB -0.518 62.698 63.200 0.025 0.000 0.773 312 S HN 0.788 nan 8.310 nan 0.000 0.504 313 R N 2.120 122.650 120.500 0.049 0.000 2.881 313 R HA 0.287 4.627 4.340 0.000 0.000 0.331 313 R C -0.480 175.881 176.300 0.102 0.000 1.207 313 R CA -0.070 56.069 56.100 0.064 0.000 1.265 313 R CB 0.833 31.163 30.300 0.051 0.000 1.351 313 R HN 0.494 nan 8.270 nan 0.000 0.613 314 S N 0.330 116.089 115.700 0.099 0.000 2.652 314 S HA 0.514 4.984 4.470 0.000 0.000 0.270 314 S C -0.082 174.639 174.600 0.202 0.000 1.243 314 S CA -0.784 57.492 58.200 0.128 0.000 0.999 314 S CB 1.237 64.461 63.200 0.040 0.000 0.973 314 S HN 0.479 nan 8.310 nan 0.000 0.544 315 W N -0.212 121.087 121.300 -0.001 0.000 2.844 315 W HA 0.763 5.423 4.660 -0.000 0.000 0.340 315 W C -1.553 174.966 176.519 0.001 0.000 1.093 315 W CA -1.089 56.251 57.345 -0.007 0.000 1.212 315 W CB 0.908 30.355 29.460 -0.021 0.000 1.422 315 W HN 0.579 nan 8.180 nan 0.000 0.515 316 S N 3.425 119.072 115.700 -0.088 0.000 2.536 316 S HA 0.560 5.031 4.470 0.000 0.000 0.287 316 S C -2.428 172.094 174.600 -0.131 0.000 1.101 316 S CA -0.975 57.024 58.200 -0.335 0.000 0.950 316 S CB 2.263 65.350 63.200 -0.188 0.000 1.056 316 S HN 0.265 nan 8.310 nan 0.000 0.481 317 P HA 0.324 nan 4.420 nan 0.000 0.271 317 P C -1.176 176.155 177.300 0.052 0.000 1.216 317 P CA -0.274 62.840 63.100 0.023 0.000 0.776 317 P CB 0.568 32.235 31.700 -0.054 0.000 0.881 318 V N 3.514 123.492 119.914 0.107 0.000 2.709 318 V HA 0.126 4.246 4.120 0.000 0.000 0.308 318 V C 0.274 176.409 176.094 0.068 0.000 1.062 318 V CA -1.013 61.329 62.300 0.071 0.000 0.901 318 V CB 2.434 34.301 31.823 0.073 0.000 1.003 318 V HN 0.309 nan 8.190 nan 0.000 0.425 319 V N 4.603 124.546 119.914 0.048 0.000 2.644 319 V HA 0.324 4.445 4.120 0.000 0.000 0.305 319 V C 1.549 177.669 176.094 0.044 0.000 1.053 319 V CA 1.935 64.262 62.300 0.044 0.000 1.186 319 V CB 0.231 32.074 31.823 0.033 0.000 0.895 319 V HN 1.391 nan 8.190 nan 0.000 0.490 320 G N 2.962 111.789 108.800 0.045 0.000 2.225 320 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 320 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 320 G C 0.359 175.282 174.900 0.039 0.000 0.988 320 G CA 0.426 45.549 45.100 0.038 0.000 0.625 320 G HN 0.785 nan 8.290 nan 0.000 0.527 321 Q N 0.344 120.175 119.800 0.053 0.000 2.361 321 Q HA 0.487 4.827 4.340 0.000 0.000 0.276 321 Q C 0.491 176.514 176.000 0.038 0.000 1.022 321 Q CA -0.245 55.589 55.803 0.050 0.000 0.898 321 Q CB 0.248 29.041 28.738 0.092 0.000 1.246 321 Q HN 0.462 nan 8.270 nan 0.000 0.410 322 L N 4.734 125.959 121.223 0.004 0.000 2.319 322 L HA 0.380 4.720 4.340 0.000 0.000 0.280 322 L C -0.138 176.701 176.870 -0.051 0.000 1.099 322 L CA -0.560 54.271 54.840 -0.015 0.000 0.828 322 L CB 0.711 42.749 42.059 -0.035 0.000 1.150 322 L HN 0.489 nan 8.230 nan 0.000 0.442 323 V N 1.080 120.979 119.914 -0.024 0.000 3.159 323 V HA 0.607 4.727 4.120 0.000 0.000 0.308 323 V C -1.039 175.051 176.094 -0.006 0.000 1.190 323 V CA -0.872 61.396 62.300 -0.053 0.000 1.037 323 V CB 2.178 34.043 31.823 0.071 0.000 1.060 323 V HN 0.781 nan 8.190 nan 0.000 0.437 324 Q N 0.640 120.435 119.800 -0.009 0.000 2.323 324 Q HA 0.473 4.813 4.340 0.000 0.000 0.271 324 Q C -1.012 175.206 176.000 0.363 0.000 1.048 324 Q CA -0.426 55.460 55.803 0.138 0.000 0.792 324 Q CB 2.987 31.760 28.738 0.057 0.000 1.280 324 Q HN 0.879 nan 8.270 nan 0.000 0.441 325 E N 2.102 122.540 120.200 0.396 0.000 2.354 325 E HA 0.086 4.436 4.350 0.000 0.000 0.269 325 E C -0.538 176.332 176.600 0.450 0.000 1.036 325 E CA -0.338 56.317 56.400 0.424 0.000 0.876 325 E CB 0.886 30.797 29.700 0.352 0.000 1.009 325 E HN 0.338 nan 8.360 nan 0.000 0.416 326 R N 3.176 123.780 120.500 0.175 0.000 2.489 326 R HA 0.080 4.420 4.340 0.000 0.000 0.287 326 R C -0.770 175.319 176.300 -0.352 0.000 1.053 326 R CA -0.491 55.340 56.100 -0.448 0.000 1.036 326 R CB 0.538 30.500 30.300 -0.564 0.000 0.966 326 R HN 0.302 nan 8.270 nan 0.000 0.432 327 V N 5.254 124.809 119.914 -0.599 0.000 2.585 327 V HA -0.029 4.091 4.120 0.000 0.000 0.296 327 V C 1.377 177.224 176.094 -0.412 0.000 1.035 327 V CA 0.765 62.719 62.300 -0.577 0.000 1.084 327 V CB 0.872 32.350 31.823 -0.575 0.000 0.953 327 V HN 1.056 nan 8.190 nan 0.000 0.483 328 A N 5.262 127.872 122.820 -0.350 0.000 1.898 328 A HA 0.062 4.383 4.320 0.000 0.000 0.214 328 A C 1.552 178.871 177.584 -0.442 0.000 1.183 328 A CA 0.866 52.561 52.037 -0.570 0.000 0.622 328 A CB -0.033 18.438 19.000 -0.881 0.000 0.824 328 A HN 0.735 nan 8.150 nan 0.000 0.444 329 R N 0.277 120.612 120.500 -0.275 0.000 2.681 329 R HA 0.246 4.586 4.340 0.000 0.000 0.277 329 R C -2.844 173.377 176.300 -0.131 0.000 1.563 329 R CA -1.384 54.615 56.100 -0.168 0.000 1.673 329 R CB 0.958 31.203 30.300 -0.092 0.000 1.258 329 R HN 0.320 nan 8.270 nan 0.000 0.650 330 P HA 0.094 nan 4.420 nan 0.000 0.271 330 P C -0.237 177.008 177.300 -0.091 0.000 1.220 330 P CA -0.064 62.951 63.100 -0.142 0.000 0.768 330 P CB 1.195 32.788 31.700 -0.178 0.000 0.848 331 A N 3.323 126.102 122.820 -0.068 0.000 2.386 331 A HA 0.226 4.546 4.320 0.000 0.000 0.246 331 A C 0.798 178.355 177.584 -0.044 0.000 1.089 331 A CA -0.246 51.764 52.037 -0.045 0.000 0.790 331 A CB -0.244 18.737 19.000 -0.032 0.000 1.042 331 A HN 0.598 nan 8.150 nan 0.000 0.497 332 S N -0.119 115.561 115.700 -0.032 0.000 2.558 332 S HA 0.186 4.656 4.470 0.000 0.000 0.293 332 S C 0.812 175.397 174.600 -0.026 0.000 1.292 332 S CA 0.584 58.768 58.200 -0.027 0.000 1.063 332 S CB -0.826 62.363 63.200 -0.019 0.000 0.831 332 S HN 1.205 nan 8.310 nan 0.000 0.499 333 L N 1.597 122.804 121.223 -0.026 0.000 4.179 333 L HA -0.213 4.127 4.340 0.000 0.000 0.418 333 L C 0.247 177.100 176.870 -0.028 0.000 1.168 333 L CA 0.509 55.335 54.840 -0.023 0.000 0.972 333 L CB -1.261 40.787 42.059 -0.017 0.000 2.005 333 L HN 0.589 nan 8.230 nan 0.000 0.935 334 R N -0.177 120.301 120.500 -0.037 0.000 2.732 334 R HA 0.619 4.959 4.340 0.000 0.000 0.278 334 R C -2.149 174.118 176.300 -0.054 0.000 0.976 334 R CA -2.190 53.885 56.100 -0.042 0.000 0.963 334 R CB 0.536 30.809 30.300 -0.046 0.000 1.150 334 R HN -0.240 nan 8.270 nan 0.000 0.478 335 P HA 0.160 nan 4.420 nan 0.000 0.267 335 P C 0.305 177.536 177.300 -0.114 0.000 1.200 335 P CA -0.180 62.897 63.100 -0.037 0.000 0.772 335 P CB 0.661 32.360 31.700 -0.002 0.000 0.855 336 R N 0.445 120.864 120.500 -0.135 0.000 2.297 336 R HA 0.170 4.510 4.340 0.000 0.000 0.197 336 R C -0.428 175.452 176.300 -0.701 0.000 0.943 336 R CA 0.268 56.126 56.100 -0.404 0.000 1.038 336 R CB -0.207 29.836 30.300 -0.429 0.000 0.957 336 R HN 0.553 nan 8.270 nan 0.000 0.484 337 W N -0.127 121.085 121.300 -0.145 0.000 2.819 337 W HA 0.376 5.036 4.660 0.000 0.000 0.337 337 W C 0.332 176.758 176.519 -0.155 0.000 1.077 337 W CA -0.858 56.404 57.345 -0.139 0.000 1.226 337 W CB 0.729 30.148 29.460 -0.068 0.000 1.419 337 W HN -0.053 nan 8.180 nan 0.000 0.502 338 H N 1.369 120.569 119.070 0.217 0.000 2.730 338 H HA 0.166 4.722 4.556 0.000 0.000 0.376 338 H C 0.219 175.618 175.328 0.118 0.000 1.299 338 H CA 0.023 56.154 56.048 0.138 0.000 1.447 338 H CB 0.689 30.529 29.762 0.130 0.000 1.493 338 H HN 0.182 nan 8.280 nan 0.000 0.619 339 K N 1.519 122.037 120.400 0.196 0.000 2.336 339 K HA 0.075 4.395 4.320 0.000 0.000 0.262 339 K C -2.168 174.464 176.600 0.053 0.000 0.992 339 K CA -1.063 55.243 56.287 0.033 0.000 0.927 339 K CB -0.279 32.110 32.500 -0.184 0.000 0.956 339 K HN 0.356 nan 8.250 nan 0.000 0.495 340 P HA -0.029 nan 4.420 nan 0.000 0.267 340 P C -0.977 176.349 177.300 0.044 0.000 1.200 340 P CA 0.088 63.196 63.100 0.013 0.000 0.772 340 P CB 0.906 32.593 31.700 -0.022 0.000 0.855 341 S N 0.190 115.926 115.700 0.059 0.000 2.732 341 S HA 0.754 5.224 4.470 0.000 0.000 0.293 341 S C -0.888 173.748 174.600 0.060 0.000 1.159 341 S CA -0.716 57.529 58.200 0.075 0.000 0.847 341 S CB 1.130 64.388 63.200 0.097 0.000 1.169 341 S HN 0.290 nan 8.310 nan 0.000 0.501 342 T N 1.269 115.860 114.554 0.062 0.000 2.807 342 T HA 0.521 4.871 4.350 0.000 0.000 0.279 342 T C -0.415 174.323 174.700 0.063 0.000 0.993 342 T CA -0.601 61.532 62.100 0.055 0.000 0.970 342 T CB 1.368 70.263 68.868 0.044 0.000 0.950 342 T HN 0.554 nan 8.240 nan 0.000 0.441 343 V N 5.103 125.059 119.914 0.070 0.000 2.421 343 V HA 0.074 4.194 4.120 0.000 0.000 0.271 343 V C 1.355 177.482 176.094 0.055 0.000 1.031 343 V CA 0.202 62.546 62.300 0.074 0.000 1.032 343 V CB -0.420 31.456 31.823 0.089 0.000 1.009 343 V HN 0.829 nan 8.190 nan 0.000 0.477 344 L N 3.329 124.582 121.223 0.050 0.000 2.062 344 L HA 0.166 4.506 4.340 0.000 0.000 0.202 344 L C 1.262 178.155 176.870 0.037 0.000 1.079 344 L CA 1.175 56.038 54.840 0.040 0.000 0.755 344 L CB -0.005 42.076 42.059 0.036 0.000 0.913 344 L HN 0.517 nan 8.230 nan 0.000 0.445 345 K N -0.236 120.187 120.400 0.039 0.000 2.371 345 K HA 0.404 4.724 4.320 0.000 0.000 0.251 345 K C -1.291 175.330 176.600 0.034 0.000 0.934 345 K CA -0.552 55.755 56.287 0.033 0.000 0.798 345 K CB 2.486 35.005 32.500 0.031 0.000 1.204 345 K HN -0.265 nan 8.250 nan 0.000 0.427 346 V N 6.813 126.743 119.914 0.026 0.000 2.304 346 V HA 0.094 4.214 4.120 0.000 0.000 0.262 346 V C 1.337 177.440 176.094 0.015 0.000 1.061 346 V CA -0.233 62.076 62.300 0.016 0.000 0.872 346 V CB 0.350 32.177 31.823 0.007 0.000 1.077 346 V HN 0.834 nan 8.190 nan 0.000 0.480 347 L N 3.164 124.399 121.223 0.020 0.000 2.046 347 L HA -0.068 4.272 4.340 0.000 0.000 0.208 347 L C 0.986 177.866 176.870 0.017 0.000 1.077 347 L CA 1.402 56.256 54.840 0.025 0.000 0.747 347 L CB -0.294 41.787 42.059 0.037 0.000 0.896 347 L HN 0.913 nan 8.230 nan 0.000 0.432 348 N N -3.830 114.873 118.700 0.006 0.000 3.106 348 N HA 0.238 4.978 4.740 0.000 0.000 0.253 348 N C -2.611 172.881 175.510 -0.031 0.000 1.506 348 N CA -1.584 51.464 53.050 -0.004 0.000 0.876 348 N CB 0.359 38.851 38.487 0.008 0.000 1.452 348 N HN -0.395 nan 8.380 nan 0.000 0.542 349 P HA 0.076 nan 4.420 nan 0.000 0.239 349 P C 0.186 177.409 177.300 -0.128 0.000 1.184 349 P CA 0.762 63.811 63.100 -0.084 0.000 0.760 349 P CB 0.199 31.854 31.700 -0.076 0.000 0.884 350 R N -1.951 118.495 120.500 -0.089 0.000 2.509 350 R HA 0.262 4.602 4.340 0.000 0.000 0.297 350 R C -0.083 176.165 176.300 -0.087 0.000 0.951 350 R CA 0.453 56.490 56.100 -0.104 0.000 1.103 350 R CB 0.652 30.918 30.300 -0.057 0.000 1.283 350 R HN 0.133 nan 8.270 nan 0.000 0.534 351 T N 0.802 115.325 114.554 -0.051 0.000 2.952 351 T HA 0.472 4.822 4.350 0.000 0.000 0.305 351 T C -0.546 174.155 174.700 0.002 0.000 1.064 351 T CA -0.697 61.394 62.100 -0.016 0.000 1.008 351 T CB 2.584 71.464 68.868 0.020 0.000 1.078 351 T HN 0.001 nan 8.240 nan 0.000 0.459 352 V N -0.426 119.503 119.914 0.027 0.000 3.114 352 V HA 0.924 5.044 4.120 0.000 0.000 0.308 352 V C -1.171 174.958 176.094 0.059 0.000 1.168 352 V CA -0.979 61.347 62.300 0.044 0.000 1.015 352 V CB 1.928 33.786 31.823 0.059 0.000 1.050 352 V HN 0.682 nan 8.190 nan 0.000 0.433 353 V N 4.271 124.219 119.914 0.056 0.000 2.394 353 V HA 0.602 4.722 4.120 0.000 0.000 0.282 353 V C 0.139 176.270 176.094 0.061 0.000 1.031 353 V CA -0.211 62.124 62.300 0.057 0.000 0.881 353 V CB 1.085 32.936 31.823 0.048 0.000 0.982 353 V HN 0.964 nan 8.190 nan 0.000 0.451 354 I N 2.827 123.436 120.570 0.064 0.000 2.846 354 I HA 0.743 4.913 4.170 0.000 0.000 0.307 354 I C -1.077 175.071 176.117 0.051 0.000 1.053 354 I CA -1.179 60.161 61.300 0.066 0.000 1.050 354 I CB 2.079 40.131 38.000 0.086 0.000 1.239 354 I HN 0.465 nan 8.210 nan 0.000 0.439 355 L N 4.202 125.454 121.223 0.050 0.000 2.280 355 L HA 0.432 4.772 4.340 0.000 0.000 0.287 355 L C 0.053 176.953 176.870 0.050 0.000 1.023 355 L CA 0.062 54.925 54.840 0.039 0.000 0.819 355 L CB 0.872 42.952 42.059 0.034 0.000 1.212 355 L HN 0.773 nan 8.230 nan 0.000 0.420 356 D N 2.404 122.824 120.400 0.033 0.000 2.352 356 D HA 0.026 4.666 4.640 0.000 0.000 0.236 356 D C 1.063 177.433 176.300 0.117 0.000 1.148 356 D CA 0.697 54.731 54.000 0.056 0.000 0.844 356 D CB -0.465 40.332 40.800 -0.006 0.000 0.933 356 D HN 0.947 nan 8.370 nan 0.000 0.507 357 H N -1.999 117.073 119.070 0.003 0.000 4.123 357 H HA -0.257 4.299 4.556 0.000 0.000 0.146 357 H C 0.137 175.466 175.328 0.001 0.000 0.800 357 H CA 1.574 57.625 56.048 0.005 0.000 1.256 357 H CB -1.786 27.983 29.762 0.012 0.000 0.848 357 H HN 0.296 nan 8.280 nan 0.000 0.462 358 L N 0.359 121.324 121.223 -0.430 0.000 2.162 358 L HA 0.284 4.625 4.340 0.000 0.000 0.205 358 L C 1.628 178.399 176.870 -0.165 0.000 1.086 358 L CA 0.822 55.436 54.840 -0.376 0.000 0.778 358 L CB 0.114 41.993 42.059 -0.301 0.000 0.928 358 L HN 0.579 nan 8.230 nan 0.000 0.446 359 G N -0.209 108.533 108.800 -0.097 0.000 2.574 359 G HA2 0.412 4.372 3.960 0.000 0.000 0.306 359 G HA3 0.412 4.372 3.960 0.000 0.000 0.306 359 G C -1.037 173.834 174.900 -0.048 0.000 1.334 359 G CA -0.449 44.605 45.100 -0.077 0.000 0.954 359 G HN -0.056 nan 8.290 nan 0.000 0.500 360 N N 1.006 119.676 118.700 -0.051 0.000 2.489 360 N HA 0.315 5.055 4.740 0.000 0.000 0.284 360 N C -0.297 175.209 175.510 -0.008 0.000 1.158 360 N CA -0.778 52.255 53.050 -0.029 0.000 0.965 360 N CB 0.905 39.371 38.487 -0.036 0.000 1.195 360 N HN 0.332 nan 8.380 nan 0.000 0.506 361 N N 0.647 119.349 118.700 0.002 0.000 2.488 361 N HA 0.312 5.053 4.740 0.000 0.000 0.274 361 N C -0.618 174.904 175.510 0.020 0.000 1.111 361 N CA 0.030 53.089 53.050 0.016 0.000 0.974 361 N CB 0.681 39.180 38.487 0.020 0.000 1.089 361 N HN 0.258 nan 8.380 nan 0.000 0.465 362 R N 0.763 121.283 120.500 0.032 0.000 2.538 362 R HA 0.401 4.741 4.340 0.000 0.000 0.292 362 R C -0.958 175.377 176.300 0.059 0.000 1.008 362 R CA -0.692 55.433 56.100 0.042 0.000 0.896 362 R CB 1.668 31.992 30.300 0.040 0.000 1.187 362 R HN 0.407 nan 8.270 nan 0.000 0.440 363 T N 2.236 116.830 114.554 0.066 0.000 2.771 363 T HA 0.443 4.794 4.350 0.000 0.000 0.291 363 T C -0.435 174.319 174.700 0.089 0.000 0.954 363 T CA -0.398 61.747 62.100 0.076 0.000 1.045 363 T CB 1.331 70.248 68.868 0.080 0.000 0.917 363 T HN 0.122 nan 8.240 nan 0.000 0.484 364 V N 2.115 122.080 119.914 0.084 0.000 2.932 364 V HA 0.498 4.618 4.120 0.000 0.000 0.307 364 V C -0.068 176.054 176.094 0.047 0.000 1.147 364 V CA -0.931 61.423 62.300 0.091 0.000 0.951 364 V CB 2.551 34.442 31.823 0.113 0.000 1.031 364 V HN 0.910 nan 8.190 nan 0.000 0.426 365 S N 3.332 119.029 115.700 -0.004 0.000 2.565 365 S HA 0.295 4.765 4.470 0.000 0.000 0.276 365 S C 1.228 175.798 174.600 -0.051 0.000 1.326 365 S CA -0.164 57.940 58.200 -0.161 0.000 1.045 365 S CB 0.628 63.471 63.200 -0.595 0.000 0.918 365 S HN 0.739 nan 8.310 nan 0.000 0.505 366 I N 2.903 123.428 120.570 -0.075 0.000 2.335 366 I HA -0.185 3.985 4.170 0.000 0.000 0.251 366 I C 1.067 177.268 176.117 0.140 0.000 1.129 366 I CA 1.689 62.987 61.300 -0.004 0.000 1.402 366 I CB -0.155 37.714 38.000 -0.218 0.000 1.069 366 I HN 0.672 nan 8.210 nan 0.000 0.424 367 D N 1.108 121.544 120.400 0.061 0.000 2.263 367 D HA -0.128 4.512 4.640 0.000 0.000 0.208 367 D C 1.125 177.571 176.300 0.244 0.000 0.971 367 D CA 0.849 54.958 54.000 0.181 0.000 0.867 367 D CB -0.304 40.634 40.800 0.230 0.000 0.929 367 D HN 0.438 nan 8.370 nan 0.000 0.492 368 N N 0.074 118.899 118.700 0.209 0.000 2.276 368 N HA 0.128 4.868 4.740 0.000 0.000 0.212 368 N C -0.118 175.623 175.510 0.385 0.000 1.127 368 N CA 0.069 53.263 53.050 0.241 0.000 0.834 368 N CB 1.094 39.686 38.487 0.176 0.000 1.014 368 N HN 0.210 nan 8.380 nan 0.000 0.491 369 L N 0.644 122.148 121.223 0.468 0.000 2.354 369 L HA 0.476 4.816 4.340 0.000 0.000 0.269 369 L C -0.198 176.902 176.870 0.383 0.000 1.005 369 L CA -0.952 54.188 54.840 0.500 0.000 0.819 369 L CB 2.178 44.541 42.059 0.507 0.000 1.311 369 L HN -0.023 nan 8.230 nan 0.000 0.423 370 K N 1.435 121.765 120.400 -0.117 0.000 2.375 370 K HA 0.659 4.979 4.320 0.000 0.000 0.249 370 K C -2.896 173.216 176.600 -0.813 0.000 0.942 370 K CA -1.977 53.914 56.287 -0.661 0.000 0.806 370 K CB 2.029 33.920 32.500 -1.015 0.000 1.227 370 K HN 0.113 nan 8.250 nan 0.000 0.430 371 P HA 0.014 nan 4.420 nan 0.000 0.276 371 P C -0.629 176.336 177.300 -0.559 0.000 1.235 371 P CA -0.125 62.461 63.100 -0.858 0.000 0.772 371 P CB 0.735 31.877 31.700 -0.931 0.000 0.871 372 T N 2.478 116.811 114.554 -0.368 0.000 2.888 372 T HA 0.106 4.456 4.350 0.000 0.000 0.301 372 T C 0.827 175.345 174.700 -0.302 0.000 1.001 372 T CA 0.385 62.307 62.100 -0.297 0.000 1.147 372 T CB -0.098 68.663 68.868 -0.179 0.000 0.931 372 T HN 0.283 nan 8.240 nan 0.000 0.541 373 S N 2.435 117.919 115.700 -0.360 0.000 2.603 373 S HA 0.148 4.618 4.470 0.000 0.000 0.268 373 S C 0.495 174.832 174.600 -0.438 0.000 1.317 373 S CA -0.588 57.285 58.200 -0.545 0.000 1.012 373 S CB 0.104 62.800 63.200 -0.840 0.000 0.926 373 S HN 0.957 nan 8.310 nan 0.000 0.539 374 H N 0.538 119.550 119.070 -0.096 0.000 2.791 374 H HA -0.160 4.396 4.556 0.000 0.000 0.302 374 H C 0.324 175.611 175.328 -0.067 0.000 1.198 374 H CA 0.898 56.901 56.048 -0.075 0.000 1.145 374 H CB -2.448 27.269 29.762 -0.075 0.000 1.385 374 H HN 0.797 nan 8.280 nan 0.000 0.409 375 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 375 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 375 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 375 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481