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 2bk5_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKCDVVVVGG GISGMAAAKL LHDSGLNVVV LEARDRVGGR TYTLRNQKVK DATA SEQUENCE YVDLGGSYVG PTQNRILRLA KELGLETYKV NEVERLIHHV KGKSYPFRGP DATA SEQUENCE FPPVWNPITY LDHNNFWRTM DDMGREIPSD APWKAPLAEE WDNMTMKELL DATA SEQUENCE DKLCWTESAK QLATLFVNLC VTAETHEVSA LWFLWYVKQC GGTTRIFSTT DATA SEQUENCE NGGQERKFVG GSGQVSERIM DLLGDRVKLE RPVIYIDQTR ENVLVETLNH DATA SEQUENCE EMYEAKYVIS AIPPTLGMKI HFNPPLPMMR NQMITRVPLG SVIKCIVYYK DATA SEQUENCE EPFWRKKDYC GTMIIDGEEA PVAYTLDDTK PEGNYAAIMG FILAHKARKL DATA SEQUENCE ARLTKEERLK KLCELYAKVL GSLEALEPVH YEEKNWCEEQ YSGGCYTTYF DATA SEQUENCE PPGILTQYGR VLRQPVDRIY FAGTETATHW SGYMEGAVEA GERAAREILH DATA SEQUENCE AMGKIPEDEI WQSEPESVDV PAQPITTTFL ERHLPSVPGL LRLIGLTTI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.516 175.510 0.010 0.000 1.280 3 N CA 0.000 52.941 53.050 -0.181 0.000 0.885 3 N CB 0.000 38.411 38.487 -0.126 0.000 1.341 4 K N 1.335 121.752 120.400 0.027 0.000 2.183 4 K HA 0.571 4.891 4.320 0.000 0.000 0.274 4 K C -0.036 176.606 176.600 0.069 0.000 1.009 4 K CA -0.388 55.926 56.287 0.045 0.000 0.888 4 K CB 1.521 34.033 32.500 0.020 0.000 1.078 4 K HN 0.658 nan 8.250 nan 0.000 0.459 5 C N -0.989 118.355 119.300 0.074 0.000 3.314 5 C HA 0.411 4.871 4.460 0.000 0.000 0.344 5 C C 0.776 175.802 174.990 0.060 0.000 1.461 5 C CA -0.777 58.284 59.018 0.071 0.000 1.249 5 C CB 0.982 28.775 27.740 0.088 0.000 1.632 5 C HN 0.770 nan 8.230 nan 0.000 0.452 6 D N 0.196 120.635 120.400 0.064 0.000 2.149 6 D HA 0.141 4.781 4.640 0.000 0.000 0.206 6 D C 0.290 176.656 176.300 0.111 0.000 0.967 6 D CA 1.698 55.746 54.000 0.080 0.000 0.848 6 D CB 0.311 41.157 40.800 0.077 0.000 0.998 6 D HN 0.482 nan 8.370 nan 0.000 0.474 7 V N 1.405 121.374 119.914 0.092 0.000 2.623 7 V HA 0.252 4.372 4.120 0.000 0.000 0.304 7 V C -0.185 175.940 176.094 0.052 0.000 1.054 7 V CA -0.828 61.529 62.300 0.095 0.000 0.882 7 V CB 2.792 34.661 31.823 0.075 0.000 1.002 7 V HN -0.247 nan 8.190 nan 0.000 0.424 8 V N 5.285 125.225 119.914 0.043 0.000 2.407 8 V HA 0.399 4.519 4.120 0.000 0.000 0.278 8 V C -0.059 176.027 176.094 -0.013 0.000 1.037 8 V CA -0.399 61.896 62.300 -0.008 0.000 0.900 8 V CB 1.840 33.654 31.823 -0.016 0.000 0.983 8 V HN 0.636 nan 8.190 nan 0.000 0.459 9 V N 6.283 126.174 119.914 -0.038 0.000 2.370 9 V HA 0.322 4.442 4.120 0.000 0.000 0.279 9 V C 0.015 176.082 176.094 -0.046 0.000 1.029 9 V CA -0.573 61.710 62.300 -0.028 0.000 0.870 9 V CB 1.735 33.545 31.823 -0.023 0.000 0.984 9 V HN 0.598 nan 8.190 nan 0.000 0.451 10 V N 4.686 124.587 119.914 -0.022 0.000 2.368 10 V HA 0.793 4.913 4.120 0.000 0.000 0.266 10 V C 0.698 176.793 176.094 0.003 0.000 1.045 10 V CA 0.444 62.732 62.300 -0.020 0.000 0.899 10 V CB 0.407 32.235 31.823 0.009 0.000 1.006 10 V HN 1.269 nan 8.190 nan 0.000 0.470 11 G N 3.660 112.448 108.800 -0.021 0.000 3.233 11 G HA2 0.184 4.144 3.960 0.000 0.000 0.686 11 G HA3 0.184 4.144 3.960 0.000 0.000 0.686 11 G C 0.076 174.974 174.900 -0.003 0.000 1.153 11 G CA -0.502 44.598 45.100 -0.000 0.000 0.853 11 G HN 1.213 nan 8.290 nan 0.000 0.582 12 G N 0.812 109.607 108.800 -0.008 0.000 4.098 12 G HA2 0.683 4.643 3.960 0.000 0.000 0.300 12 G HA3 0.683 4.643 3.960 0.000 0.000 0.300 12 G C 0.883 175.795 174.900 0.020 0.000 1.187 12 G CA 0.929 46.026 45.100 -0.005 0.000 0.964 12 G HN 1.299 nan 8.290 nan 0.000 0.559 13 G N -0.129 108.694 108.800 0.039 0.000 2.535 13 G HA2 0.340 4.300 3.960 0.000 0.000 0.282 13 G HA3 0.340 4.300 3.960 0.000 0.000 0.282 13 G C 1.201 176.125 174.900 0.040 0.000 1.350 13 G CA -0.750 44.382 45.100 0.054 0.000 1.039 13 G HN 0.140 nan 8.290 nan 0.000 0.509 14 I N -0.559 120.037 120.570 0.044 0.000 2.194 14 I HA -0.230 3.940 4.170 0.000 0.000 0.246 14 I C 3.025 179.164 176.117 0.037 0.000 1.093 14 I CA 1.675 62.995 61.300 0.032 0.000 1.355 14 I CB -0.100 37.923 38.000 0.038 0.000 1.046 14 I HN 0.479 nan 8.210 nan 0.000 0.413 15 S N 0.493 116.228 115.700 0.057 0.000 2.348 15 S HA -0.128 4.342 4.470 0.000 0.000 0.221 15 S C 2.114 176.740 174.600 0.043 0.000 1.033 15 S CA 1.623 59.861 58.200 0.063 0.000 1.010 15 S CB -0.619 62.637 63.200 0.094 0.000 0.891 15 S HN 0.571 nan 8.310 nan 0.000 0.442 16 G N 1.572 110.396 108.800 0.041 0.000 2.418 16 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 16 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 16 G C 1.451 176.353 174.900 0.003 0.000 1.158 16 G CA 1.025 46.138 45.100 0.022 0.000 0.771 16 G HN 0.401 nan 8.290 nan 0.000 0.545 17 M N 1.187 120.788 119.600 0.001 0.000 2.132 17 M HA 0.092 4.572 4.480 0.000 0.000 0.263 17 M C 3.013 179.304 176.300 -0.014 0.000 1.065 17 M CA 1.198 56.489 55.300 -0.015 0.000 1.122 17 M CB -1.358 31.231 32.600 -0.019 0.000 1.365 17 M HN 0.310 nan 8.290 nan 0.000 0.411 18 A N 0.333 123.151 122.820 -0.004 0.000 1.902 18 A HA -0.003 4.317 4.320 0.000 0.000 0.217 18 A C 2.466 180.047 177.584 -0.005 0.000 1.181 18 A CA 2.178 54.213 52.037 -0.003 0.000 0.623 18 A CB -0.925 18.080 19.000 0.007 0.000 0.818 18 A HN 0.470 nan 8.150 nan 0.000 0.443 19 A N -0.084 122.734 122.820 -0.004 0.000 1.877 19 A HA 0.144 4.464 4.320 0.000 0.000 0.216 19 A C 2.537 180.115 177.584 -0.010 0.000 1.186 19 A CA 2.224 54.253 52.037 -0.014 0.000 0.620 19 A CB -1.123 17.871 19.000 -0.011 0.000 0.822 19 A HN 1.097 nan 8.150 nan 0.000 0.443 20 A N -0.285 122.531 122.820 -0.006 0.000 1.902 20 A HA -0.188 4.132 4.320 0.000 0.000 0.217 20 A C 2.147 179.746 177.584 0.024 0.000 1.181 20 A CA 2.095 54.132 52.037 0.000 0.000 0.623 20 A CB -0.471 18.517 19.000 -0.021 0.000 0.818 20 A HN 0.585 nan 8.150 nan 0.000 0.443 21 K N -0.441 119.965 120.400 0.009 0.000 2.026 21 K HA -0.088 4.232 4.320 0.000 0.000 0.208 21 K C 2.010 178.648 176.600 0.063 0.000 1.048 21 K CA 1.455 57.761 56.287 0.032 0.000 0.929 21 K CB -0.318 32.184 32.500 0.002 0.000 0.713 21 K HN 0.451 nan 8.250 nan 0.000 0.439 22 L N 1.227 122.465 121.223 0.024 0.000 2.012 22 L HA -0.205 4.135 4.340 0.000 0.000 0.210 22 L C 2.224 179.099 176.870 0.008 0.000 1.073 22 L CA 1.279 56.123 54.840 0.008 0.000 0.748 22 L CB -0.205 41.843 42.059 -0.018 0.000 0.891 22 L HN 0.263 nan 8.230 nan 0.000 0.431 23 L N -1.002 120.227 121.223 0.010 0.000 2.017 23 L HA -0.291 4.049 4.340 0.000 0.000 0.208 23 L C 2.621 179.511 176.870 0.034 0.000 1.073 23 L CA 1.667 56.510 54.840 0.005 0.000 0.745 23 L CB -0.890 41.170 42.059 0.002 0.000 0.894 23 L HN 0.435 nan 8.230 nan 0.000 0.432 24 H N 0.266 119.323 119.070 -0.022 0.000 2.319 24 H HA -0.201 4.355 4.556 0.000 0.000 0.299 24 H C 1.826 177.145 175.328 -0.015 0.000 1.092 24 H CA 2.085 58.124 56.048 -0.015 0.000 1.302 24 H CB 0.002 29.756 29.762 -0.014 0.000 1.373 24 H HN 0.221 nan 8.280 nan 0.000 0.497 25 D N -0.688 119.720 120.400 0.012 0.000 2.218 25 D HA -0.139 4.501 4.640 0.000 0.000 0.204 25 D C 2.190 178.443 176.300 -0.078 0.000 0.976 25 D CA 1.410 55.384 54.000 -0.043 0.000 0.853 25 D CB -0.420 40.393 40.800 0.021 0.000 0.939 25 D HN 0.542 nan 8.370 nan 0.000 0.481 26 S N -1.158 114.505 115.700 -0.062 0.000 2.562 26 S HA 0.239 4.709 4.470 0.000 0.000 0.221 26 S C 1.643 176.199 174.600 -0.073 0.000 0.975 26 S CA 0.762 58.927 58.200 -0.058 0.000 0.918 26 S CB 0.389 63.562 63.200 -0.044 0.000 0.772 26 S HN 0.292 nan 8.310 nan 0.000 0.531 27 G N 0.428 109.159 108.800 -0.115 0.000 2.163 27 G HA2 -0.164 3.796 3.960 0.000 0.000 0.213 27 G HA3 -0.164 3.796 3.960 0.000 0.000 0.213 27 G C -0.141 174.714 174.900 -0.076 0.000 0.991 27 G CA 0.017 45.048 45.100 -0.115 0.000 0.653 27 G HN 0.502 nan 8.290 nan 0.000 0.518 28 L N 0.632 121.824 121.223 -0.052 0.000 2.399 28 L HA 0.440 4.780 4.340 0.000 0.000 0.266 28 L C 0.116 176.997 176.870 0.018 0.000 1.114 28 L CA -1.083 53.752 54.840 -0.008 0.000 0.804 28 L CB 0.665 42.728 42.059 0.006 0.000 1.146 28 L HN -0.003 nan 8.230 nan 0.000 0.451 29 N N 1.991 120.714 118.700 0.038 0.000 2.406 29 N HA 0.272 5.012 4.740 0.000 0.000 0.251 29 N C -0.638 174.914 175.510 0.070 0.000 1.069 29 N CA -0.096 52.991 53.050 0.063 0.000 0.947 29 N CB 1.520 40.039 38.487 0.054 0.000 1.111 29 N HN 0.360 nan 8.380 nan 0.000 0.497 30 V N 0.166 120.130 119.914 0.084 0.000 2.815 30 V HA 0.748 4.868 4.120 0.000 0.000 0.314 30 V C -0.072 176.041 176.094 0.031 0.000 1.064 30 V CA -0.719 61.614 62.300 0.055 0.000 0.952 30 V CB 1.999 33.852 31.823 0.051 0.000 1.020 30 V HN 0.159 nan 8.190 nan 0.000 0.439 31 V N 3.315 123.226 119.914 -0.004 0.000 2.656 31 V HA 0.554 4.674 4.120 0.000 0.000 0.307 31 V C -0.427 175.605 176.094 -0.104 0.000 1.051 31 V CA -0.530 61.735 62.300 -0.058 0.000 0.893 31 V CB 2.180 33.952 31.823 -0.084 0.000 0.999 31 V HN 0.845 nan 8.190 nan 0.000 0.426 32 V N 5.941 125.786 119.914 -0.116 0.000 2.370 32 V HA 0.454 4.574 4.120 0.000 0.000 0.283 32 V C -0.240 175.754 176.094 -0.167 0.000 1.023 32 V CA -0.450 61.780 62.300 -0.115 0.000 0.857 32 V CB 1.497 33.274 31.823 -0.077 0.000 0.985 32 V HN 0.608 nan 8.190 nan 0.000 0.443 33 L N 4.584 125.693 121.223 -0.190 0.000 2.262 33 L HA 0.574 4.914 4.340 0.000 0.000 0.288 33 L C -0.110 176.674 176.870 -0.143 0.000 1.035 33 L CA -0.326 54.385 54.840 -0.215 0.000 0.820 33 L CB 1.281 43.177 42.059 -0.272 0.000 1.204 33 L HN 0.624 nan 8.230 nan 0.000 0.424 34 E N 2.386 122.507 120.200 -0.131 0.000 2.158 34 E HA 0.464 4.814 4.350 0.000 0.000 0.271 34 E C 0.425 176.918 176.600 -0.179 0.000 0.911 34 E CA -0.308 56.017 56.400 -0.125 0.000 0.767 34 E CB 2.039 31.689 29.700 -0.084 0.000 1.120 34 E HN 0.549 nan 8.360 nan 0.000 0.405 35 A N 5.475 128.124 122.820 -0.285 0.000 1.933 35 A HA -0.061 4.259 4.320 0.000 0.000 0.218 35 A C 1.068 178.423 177.584 -0.382 0.000 1.175 35 A CA 1.063 52.793 52.037 -0.512 0.000 0.628 35 A CB -0.189 18.094 19.000 -1.195 0.000 0.814 35 A HN 0.604 nan 8.150 nan 0.000 0.444 36 R N -0.181 120.176 120.500 -0.237 0.000 2.546 36 R HA 0.254 4.594 4.340 0.000 0.000 0.266 36 R C 0.150 176.412 176.300 -0.065 0.000 1.086 36 R CA 0.104 56.140 56.100 -0.106 0.000 1.160 36 R CB 0.207 30.484 30.300 -0.038 0.000 1.138 36 R HN 0.441 nan 8.270 nan 0.000 0.567 37 D N 0.505 120.886 120.400 -0.032 0.000 2.324 37 D HA -0.046 4.594 4.640 0.000 0.000 0.235 37 D C -0.134 176.166 176.300 0.000 0.000 1.095 37 D CA 0.152 54.143 54.000 -0.015 0.000 0.871 37 D CB -0.062 40.736 40.800 -0.005 0.000 0.906 37 D HN 0.431 nan 8.370 nan 0.000 0.522 38 R N -1.293 119.208 120.500 0.002 0.000 2.710 38 R HA 0.573 4.913 4.340 0.000 0.000 0.270 38 R C -0.691 175.627 176.300 0.030 0.000 1.021 38 R CA -1.118 55.001 56.100 0.032 0.000 0.889 38 R CB 1.187 31.530 30.300 0.071 0.000 1.243 38 R HN -0.098 nan 8.270 nan 0.000 0.464 39 V N -1.389 118.550 119.914 0.042 0.000 3.262 39 V HA 0.855 4.975 4.120 0.000 0.000 0.313 39 V C 0.957 177.102 176.094 0.085 0.000 1.070 39 V CA 0.425 62.749 62.300 0.041 0.000 1.049 39 V CB 0.805 32.638 31.823 0.016 0.000 1.157 39 V HN 1.198 nan 8.190 nan 0.000 0.454 40 G N -0.819 108.030 108.800 0.081 0.000 2.307 40 G HA2 0.126 4.086 3.960 0.000 0.000 0.210 40 G HA3 0.126 4.086 3.960 0.000 0.000 0.210 40 G C 1.588 176.571 174.900 0.139 0.000 1.005 40 G CA 0.743 45.910 45.100 0.112 0.000 0.634 40 G HN 2.578 nan 8.290 nan 0.000 0.496 41 G N 0.617 109.510 108.800 0.155 0.000 2.646 41 G HA2 -0.430 3.530 3.960 0.000 0.000 0.324 41 G HA3 -0.430 3.530 3.960 0.000 0.000 0.324 41 G C 1.020 176.072 174.900 0.253 0.000 1.195 41 G CA 1.596 46.806 45.100 0.182 0.000 0.976 41 G HN 1.167 nan 8.290 nan 0.000 0.546 42 R N 1.785 122.343 120.500 0.097 0.000 2.323 42 R HA 0.206 4.546 4.340 0.000 0.000 0.198 42 R C 1.138 177.323 176.300 -0.192 0.000 0.988 42 R CA 1.062 57.043 56.100 -0.198 0.000 1.041 42 R CB -0.151 30.011 30.300 -0.229 0.000 0.926 42 R HN 0.704 nan 8.270 nan 0.000 0.476 43 T N -2.326 112.268 114.554 0.068 0.000 2.829 43 T HA 0.342 4.692 4.350 0.000 0.000 0.282 43 T C -0.928 173.990 174.700 0.363 0.000 0.990 43 T CA -0.602 61.589 62.100 0.152 0.000 1.028 43 T CB 1.498 70.425 68.868 0.098 0.000 0.951 43 T HN 0.111 nan 8.240 nan 0.000 0.460 44 Y N 1.405 121.851 120.300 0.243 0.000 2.313 44 Y HA 0.413 4.963 4.550 0.000 0.000 0.320 44 Y C -1.137 174.879 175.900 0.193 0.000 1.171 44 Y CA -0.828 57.420 58.100 0.246 0.000 1.093 44 Y CB 1.511 40.184 38.460 0.355 0.000 1.224 44 Y HN 0.868 nan 8.280 nan 0.000 0.421 45 T N 7.835 122.230 114.554 -0.264 0.000 2.753 45 T HA 0.369 4.719 4.350 0.000 0.000 0.297 45 T C -0.718 173.661 174.700 -0.534 0.000 0.981 45 T CA -0.377 61.557 62.100 -0.276 0.000 0.956 45 T CB 0.410 69.227 68.868 -0.086 0.000 0.936 45 T HN 0.577 nan 8.240 nan 0.000 0.463 46 L N 4.579 125.490 121.223 -0.519 0.000 2.331 46 L HA 0.584 4.924 4.340 0.000 0.000 0.278 46 L C -0.193 176.602 176.870 -0.125 0.000 1.106 46 L CA -0.016 54.602 54.840 -0.370 0.000 0.824 46 L CB 0.371 42.302 42.059 -0.213 0.000 1.142 46 L HN 0.435 nan 8.230 nan 0.000 0.443 47 R N 3.691 124.144 120.500 -0.078 0.000 2.437 47 R HA 0.623 4.963 4.340 0.000 0.000 0.310 47 R C -1.007 175.273 176.300 -0.034 0.000 0.955 47 R CA -0.544 55.536 56.100 -0.032 0.000 0.851 47 R CB 1.280 31.572 30.300 -0.013 0.000 1.161 47 R HN 0.906 nan 8.270 nan 0.000 0.446 48 N N -0.917 117.747 118.700 -0.060 0.000 3.106 48 N HA 0.088 4.828 4.740 0.000 0.000 0.253 48 N C -0.027 175.424 175.510 -0.099 0.000 1.506 48 N CA -0.843 52.168 53.050 -0.064 0.000 0.876 48 N CB 0.637 39.091 38.487 -0.056 0.000 1.452 48 N HN 0.142 nan 8.380 nan 0.000 0.542 49 Q N -0.235 119.513 119.800 -0.086 0.000 2.084 49 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 49 Q C 0.719 176.668 176.000 -0.086 0.000 0.978 49 Q CA 1.441 57.205 55.803 -0.066 0.000 0.844 49 Q CB -0.106 28.598 28.738 -0.057 0.000 0.898 49 Q HN 0.539 nan 8.270 nan 0.000 0.426 50 K N 0.073 120.326 120.400 -0.245 0.000 2.155 50 K HA -0.047 4.273 4.320 0.000 0.000 0.203 50 K C 2.002 178.398 176.600 -0.339 0.000 1.052 50 K CA 1.142 57.188 56.287 -0.402 0.000 0.948 50 K CB 0.102 32.002 32.500 -0.999 0.000 0.728 50 K HN 0.270 nan 8.250 nan 0.000 0.448 51 V N -2.666 117.010 119.914 -0.397 0.000 3.645 51 V HA 0.212 4.332 4.120 0.000 0.000 0.275 51 V C 1.434 177.139 176.094 -0.648 0.000 1.356 51 V CA 0.683 62.711 62.300 -0.453 0.000 1.051 51 V CB 0.168 31.763 31.823 -0.380 0.000 0.828 51 V HN 0.270 nan 8.190 nan 0.000 0.441 52 K N 0.525 120.616 120.400 -0.514 0.000 10.883 52 K HA -0.307 4.013 4.320 0.000 0.000 0.526 52 K C 0.146 176.643 176.600 -0.173 0.000 0.382 52 K CA 2.514 58.540 56.287 -0.435 0.000 1.943 52 K CB -1.466 30.554 32.500 -0.800 0.000 0.766 52 K HN 0.961 nan 8.250 nan 0.000 1.214 53 Y N -1.962 118.188 120.300 -0.251 0.000 2.571 53 Y HA 0.734 5.284 4.550 0.000 0.000 0.341 53 Y C -1.250 174.606 175.900 -0.073 0.000 1.076 53 Y CA -0.737 57.279 58.100 -0.140 0.000 1.029 53 Y CB 2.041 40.438 38.460 -0.106 0.000 1.308 53 Y HN 0.015 nan 8.280 nan 0.000 0.461 54 V N 2.286 122.259 119.914 0.098 0.000 2.817 54 V HA 0.360 4.480 4.120 0.000 0.000 0.303 54 V C -1.634 174.516 176.094 0.094 0.000 1.151 54 V CA -0.637 61.721 62.300 0.096 0.000 0.929 54 V CB 1.986 33.889 31.823 0.132 0.000 1.030 54 V HN 0.926 nan 8.190 nan 0.000 0.427 55 D N 5.708 126.174 120.400 0.111 0.000 2.325 55 D HA 0.301 4.941 4.640 0.000 0.000 0.251 55 D C 0.872 177.251 176.300 0.132 0.000 1.196 55 D CA 0.172 54.224 54.000 0.087 0.000 0.866 55 D CB 1.844 42.666 40.800 0.036 0.000 1.101 55 D HN 0.514 nan 8.370 nan 0.000 0.476 56 L N 1.478 122.834 121.223 0.221 0.000 2.529 56 L HA 0.195 4.535 4.340 0.000 0.000 0.223 56 L C 1.552 178.824 176.870 0.670 0.000 1.113 56 L CA 0.106 55.181 54.840 0.392 0.000 0.861 56 L CB 0.289 42.593 42.059 0.409 0.000 1.012 56 L HN 0.318 nan 8.230 nan 0.000 0.461 57 G N -0.759 108.356 108.800 0.526 0.000 3.175 57 G HA2 0.423 4.383 3.960 0.000 0.000 0.153 57 G HA3 0.423 4.383 3.960 0.000 0.000 0.153 57 G C -0.140 174.775 174.900 0.025 0.000 1.216 57 G CA -0.060 45.152 45.100 0.187 0.000 0.943 57 G HN 0.093 nan 8.290 nan 0.000 0.611 58 G N -0.757 107.986 108.800 -0.094 0.000 2.321 58 G HA2 0.358 4.318 3.960 0.000 0.000 0.237 58 G HA3 0.358 4.318 3.960 0.000 0.000 0.237 58 G C 0.558 175.416 174.900 -0.070 0.000 1.282 58 G CA 0.911 45.959 45.100 -0.088 0.000 0.886 58 G HN 0.827 nan 8.290 nan 0.000 0.528 59 S N 1.343 116.932 115.700 -0.185 0.000 3.265 59 S HA 0.202 4.672 4.470 0.000 0.000 0.259 59 S C 0.109 174.455 174.600 -0.423 0.000 1.089 59 S CA -0.316 57.674 58.200 -0.350 0.000 0.811 59 S CB 0.053 62.861 63.200 -0.654 0.000 0.858 59 S HN 0.497 nan 8.310 nan 0.000 0.452 60 Y N 2.770 123.019 120.300 -0.085 0.000 2.299 60 Y HA 0.552 5.102 4.550 0.000 0.000 0.326 60 Y C 0.289 176.050 175.900 -0.231 0.000 1.164 60 Y CA -0.554 57.443 58.100 -0.172 0.000 1.234 60 Y CB 1.230 39.623 38.460 -0.111 0.000 1.219 60 Y HN 0.122 nan 8.280 nan 0.000 0.497 61 V N -0.286 119.501 119.914 -0.212 0.000 3.102 61 V HA 1.105 5.225 4.120 0.000 0.000 0.312 61 V C -0.274 175.624 176.094 -0.326 0.000 1.135 61 V CA -0.580 61.522 62.300 -0.330 0.000 1.022 61 V CB 1.676 33.231 31.823 -0.446 0.000 1.056 61 V HN 0.940 nan 8.190 nan 0.000 0.436 62 G N 0.184 108.748 108.800 -0.393 0.000 2.600 62 G HA2 0.711 4.671 3.960 0.000 0.000 0.293 62 G HA3 0.711 4.671 3.960 0.000 0.000 0.293 62 G C -3.437 171.299 174.900 -0.273 0.000 1.408 62 G CA -1.171 43.746 45.100 -0.305 0.000 0.782 62 G HN 0.718 nan 8.290 nan 0.000 0.482 63 P HA 0.116 nan 4.420 nan 0.000 0.265 63 P C 0.805 178.094 177.300 -0.019 0.000 1.187 63 P CA 1.947 65.005 63.100 -0.069 0.000 0.766 63 P CB 0.929 32.617 31.700 -0.021 0.000 0.820 64 T N -1.398 113.178 114.554 0.036 0.000 6.424 64 T HA -0.249 4.101 4.350 0.000 0.000 0.279 64 T C 0.292 175.060 174.700 0.113 0.000 2.176 64 T CA 0.958 63.166 62.100 0.180 0.000 3.628 64 T CB -2.645 66.457 68.868 0.391 0.000 1.165 64 T HN 0.575 nan 8.240 nan 0.000 1.080 65 Q N 1.467 121.136 119.800 -0.218 0.000 3.207 65 Q HA 0.367 4.707 4.340 0.000 0.000 0.335 65 Q C 0.936 176.853 176.000 -0.138 0.000 1.374 65 Q CA -0.436 55.138 55.803 -0.381 0.000 1.023 65 Q CB 0.156 28.464 28.738 -0.717 0.000 1.576 65 Q HN 0.511 nan 8.270 nan 0.000 0.515 66 N N 0.798 119.493 118.700 -0.009 0.000 2.331 66 N HA -0.070 4.670 4.740 0.000 0.000 0.180 66 N C 1.232 176.759 175.510 0.029 0.000 1.019 66 N CA 0.802 53.864 53.050 0.020 0.000 0.881 66 N CB 0.262 38.781 38.487 0.054 0.000 0.972 66 N HN 0.382 nan 8.380 nan 0.000 0.435 67 R N 0.507 121.031 120.500 0.040 0.000 2.062 67 R HA 0.016 4.356 4.340 0.000 0.000 0.229 67 R C 2.063 178.383 176.300 0.035 0.000 1.128 67 R CA 0.692 56.819 56.100 0.045 0.000 0.960 67 R CB -0.361 29.979 30.300 0.067 0.000 0.855 67 R HN 0.087 nan 8.270 nan 0.000 0.432 68 I N 1.302 121.888 120.570 0.027 0.000 2.286 68 I HA -0.209 3.961 4.170 0.000 0.000 0.248 68 I C 1.845 178.031 176.117 0.115 0.000 1.115 68 I CA 1.409 62.747 61.300 0.063 0.000 1.392 68 I CB -0.078 37.968 38.000 0.077 0.000 1.065 68 I HN 0.100 nan 8.210 nan 0.000 0.418 69 L N 0.178 121.452 121.223 0.086 0.000 2.046 69 L HA -0.187 4.153 4.340 0.000 0.000 0.208 69 L C 2.752 179.669 176.870 0.079 0.000 1.077 69 L CA 1.386 56.292 54.840 0.110 0.000 0.747 69 L CB -0.857 41.221 42.059 0.033 0.000 0.896 69 L HN 0.273 nan 8.230 nan 0.000 0.432 70 R N 0.704 121.231 120.500 0.045 0.000 2.066 70 R HA -0.171 4.169 4.340 0.000 0.000 0.232 70 R C 2.301 178.610 176.300 0.014 0.000 1.131 70 R CA 1.560 57.678 56.100 0.029 0.000 0.955 70 R CB -0.610 29.705 30.300 0.026 0.000 0.851 70 R HN 0.240 nan 8.270 nan 0.000 0.432 71 L N 1.268 122.496 121.223 0.008 0.000 2.012 71 L HA -0.080 4.260 4.340 0.000 0.000 0.210 71 L C 2.446 179.281 176.870 -0.059 0.000 1.073 71 L CA 2.379 57.207 54.840 -0.020 0.000 0.748 71 L CB -0.919 41.127 42.059 -0.021 0.000 0.891 71 L HN 0.251 nan 8.230 nan 0.000 0.431 72 A N -0.741 122.031 122.820 -0.080 0.000 1.902 72 A HA -0.270 4.050 4.320 0.000 0.000 0.217 72 A C 2.468 179.995 177.584 -0.094 0.000 1.181 72 A CA 2.006 53.923 52.037 -0.199 0.000 0.623 72 A CB -0.654 18.130 19.000 -0.361 0.000 0.818 72 A HN 0.517 nan 8.150 nan 0.000 0.443 73 K N -0.340 120.056 120.400 -0.006 0.000 2.057 73 K HA -0.210 4.110 4.320 0.000 0.000 0.207 73 K C 2.085 178.678 176.600 -0.012 0.000 1.049 73 K CA 1.693 57.986 56.287 0.010 0.000 0.931 73 K CB -0.185 32.333 32.500 0.030 0.000 0.714 73 K HN 0.629 nan 8.250 nan 0.000 0.440 74 E N 0.481 120.671 120.200 -0.017 0.000 2.153 74 E HA -0.173 4.177 4.350 0.000 0.000 0.194 74 E C 1.646 178.227 176.600 -0.032 0.000 0.988 74 E CA 0.914 57.303 56.400 -0.019 0.000 0.811 74 E CB 0.016 29.708 29.700 -0.014 0.000 0.746 74 E HN 0.348 nan 8.360 nan 0.000 0.466 75 L N -0.600 120.589 121.223 -0.056 0.000 2.599 75 L HA 0.144 4.484 4.340 0.000 0.000 0.230 75 L C 1.354 178.183 176.870 -0.069 0.000 1.141 75 L CA 0.462 55.259 54.840 -0.072 0.000 0.877 75 L CB 0.146 42.141 42.059 -0.108 0.000 1.009 75 L HN 0.370 nan 8.230 nan 0.000 0.447 76 G N 0.194 108.963 108.800 -0.052 0.000 2.132 76 G HA2 -0.235 3.725 3.960 0.000 0.000 0.234 76 G HA3 -0.235 3.725 3.960 0.000 0.000 0.234 76 G C 0.067 174.943 174.900 -0.040 0.000 0.989 76 G CA -0.303 44.775 45.100 -0.038 0.000 0.676 76 G HN 0.204 nan 8.290 nan 0.000 0.522 77 L N -0.239 120.948 121.223 -0.059 0.000 2.399 77 L HA 0.749 5.089 4.340 0.000 0.000 0.265 77 L C 0.600 177.509 176.870 0.065 0.000 1.089 77 L CA -0.758 54.056 54.840 -0.045 0.000 0.802 77 L CB 1.186 43.122 42.059 -0.205 0.000 1.180 77 L HN 0.188 nan 8.230 nan 0.000 0.454 78 E N -0.165 120.116 120.200 0.136 0.000 2.336 78 E HA 0.462 4.812 4.350 0.000 0.000 0.267 78 E C -0.988 175.768 176.600 0.259 0.000 0.906 78 E CA -0.705 55.796 56.400 0.168 0.000 0.781 78 E CB 2.497 32.266 29.700 0.114 0.000 1.261 78 E HN 0.662 nan 8.360 nan 0.000 0.436 79 T N -1.334 113.318 114.554 0.163 0.000 2.952 79 T HA 0.639 4.989 4.350 0.000 0.000 0.286 79 T C -0.780 173.999 174.700 0.130 0.000 1.024 79 T CA -0.696 61.432 62.100 0.046 0.000 1.029 79 T CB 0.715 69.486 68.868 -0.161 0.000 1.094 79 T HN 0.526 nan 8.240 nan 0.000 0.515 80 Y N -1.437 118.852 120.300 -0.018 0.000 2.581 80 Y HA 0.732 5.283 4.550 0.000 0.000 0.345 80 Y C -0.783 175.109 175.900 -0.013 0.000 1.036 80 Y CA -1.526 56.575 58.100 0.002 0.000 1.042 80 Y CB 1.416 39.899 38.460 0.038 0.000 1.289 80 Y HN 0.630 nan 8.280 nan 0.000 0.471 81 K N 2.293 122.732 120.400 0.066 0.000 2.276 81 K HA 0.431 4.751 4.320 0.000 0.000 0.283 81 K C -0.781 175.831 176.600 0.020 0.000 1.044 81 K CA -0.803 55.465 56.287 -0.031 0.000 0.944 81 K CB 1.683 34.191 32.500 0.014 0.000 1.012 81 K HN 0.577 nan 8.250 nan 0.000 0.472 82 V N 3.200 123.067 119.914 -0.078 0.000 2.673 82 V HA -0.112 4.008 4.120 0.000 0.000 0.303 82 V C 0.583 176.693 176.094 0.026 0.000 1.046 82 V CA -0.122 62.177 62.300 -0.000 0.000 1.126 82 V CB 0.283 32.072 31.823 -0.057 0.000 0.934 82 V HN 0.731 nan 8.190 nan 0.000 0.487 83 N N 3.875 122.619 118.700 0.073 0.000 2.429 83 N HA 0.001 4.741 4.740 0.000 0.000 0.271 83 N C 0.289 175.797 175.510 -0.003 0.000 1.272 83 N CA 0.553 53.637 53.050 0.056 0.000 0.921 83 N CB 0.221 38.770 38.487 0.105 0.000 1.128 83 N HN 0.815 nan 8.380 nan 0.000 0.481 84 E N 2.891 123.080 120.200 -0.019 0.000 3.191 84 E HA 0.112 4.462 4.350 0.000 0.000 0.192 84 E C 0.358 176.938 176.600 -0.034 0.000 0.972 84 E CA -0.069 56.300 56.400 -0.052 0.000 1.266 84 E CB 0.288 29.937 29.700 -0.085 0.000 1.076 84 E HN 0.439 nan 8.360 nan 0.000 0.462 85 V N 0.507 120.416 119.914 -0.009 0.000 2.307 85 V HA -0.153 3.967 4.120 0.000 0.000 0.245 85 V C 0.948 177.038 176.094 -0.007 0.000 1.045 85 V CA 1.589 63.886 62.300 -0.006 0.000 1.024 85 V CB -0.103 31.722 31.823 0.002 0.000 0.651 85 V HN 0.251 nan 8.190 nan 0.000 0.449 86 E N -0.718 119.484 120.200 0.004 0.000 3.099 86 E HA 0.395 4.745 4.350 0.000 0.000 0.259 86 E C 0.199 176.799 176.600 -0.000 0.000 1.274 86 E CA -0.637 55.770 56.400 0.012 0.000 1.111 86 E CB 0.260 29.983 29.700 0.038 0.000 1.327 86 E HN 0.290 nan 8.360 nan 0.000 0.652 87 R N 0.230 120.754 120.500 0.040 0.000 2.490 87 R HA 0.285 4.625 4.340 0.000 0.000 0.280 87 R C -0.500 175.752 176.300 -0.079 0.000 1.077 87 R CA -0.578 55.523 56.100 0.002 0.000 1.065 87 R CB 0.160 30.530 30.300 0.118 0.000 1.003 87 R HN 0.176 nan 8.270 nan 0.000 0.470 88 L N 2.643 123.644 121.223 -0.371 0.000 2.456 88 L HA 0.358 4.698 4.340 0.000 0.000 0.257 88 L C 0.224 176.883 176.870 -0.352 0.000 1.162 88 L CA 0.243 54.763 54.840 -0.535 0.000 0.808 88 L CB 0.447 41.855 42.059 -1.086 0.000 1.136 88 L HN 0.461 nan 8.230 nan 0.000 0.466 89 I N 0.385 120.892 120.570 -0.105 0.000 2.465 89 I HA 0.269 4.439 4.170 0.000 0.000 0.291 89 I C -0.559 175.874 176.117 0.526 0.000 1.014 89 I CA -0.488 60.910 61.300 0.164 0.000 1.093 89 I CB 1.503 39.442 38.000 -0.101 0.000 1.267 89 I HN 0.540 nan 8.210 nan 0.000 0.431 90 H N 5.471 124.889 119.070 0.579 0.000 2.541 90 H HA 0.309 4.865 4.556 0.000 0.000 0.316 90 H C -1.307 174.278 175.328 0.428 0.000 1.043 90 H CA -0.699 55.628 56.048 0.465 0.000 1.232 90 H CB 0.923 30.865 29.762 0.299 0.000 1.406 90 H HN 0.614 nan 8.280 nan 0.000 0.469 91 H N 4.484 123.660 119.070 0.178 0.000 2.541 91 H HA 0.397 4.953 4.556 0.000 0.000 0.316 91 H C -1.490 173.819 175.328 -0.033 0.000 1.043 91 H CA -0.427 55.668 56.048 0.079 0.000 1.232 91 H CB 0.762 30.579 29.762 0.091 0.000 1.406 91 H HN 0.315 nan 8.280 nan 0.000 0.469 92 V N 6.283 126.028 119.914 -0.281 0.000 2.686 92 V HA 0.208 4.328 4.120 0.000 0.000 0.306 92 V C -0.523 175.495 176.094 -0.127 0.000 1.065 92 V CA -0.939 61.241 62.300 -0.200 0.000 0.894 92 V CB 1.533 33.160 31.823 -0.327 0.000 1.004 92 V HN 1.007 nan 8.190 nan 0.000 0.424 93 K N 4.564 124.923 120.400 -0.069 0.000 3.156 93 K HA -0.233 4.087 4.320 0.000 0.000 0.266 93 K C 0.956 177.512 176.600 -0.072 0.000 0.966 93 K CA 0.845 57.115 56.287 -0.029 0.000 0.719 93 K CB -1.406 31.099 32.500 0.009 0.000 1.333 93 K HN 1.729 nan 8.250 nan 0.000 0.468 94 G N 0.008 108.713 108.800 -0.158 0.000 2.148 94 G HA2 -0.358 3.602 3.960 0.000 0.000 0.254 94 G HA3 -0.358 3.602 3.960 0.000 0.000 0.254 94 G C -0.075 174.676 174.900 -0.247 0.000 0.981 94 G CA 0.995 46.042 45.100 -0.088 0.000 0.670 94 G HN 0.450 nan 8.290 nan 0.000 0.528 95 K N 0.070 120.144 120.400 -0.543 0.000 2.422 95 K HA 0.645 4.965 4.320 0.000 0.000 0.251 95 K C -0.439 175.850 176.600 -0.517 0.000 0.933 95 K CA -0.495 55.551 56.287 -0.401 0.000 0.798 95 K CB 1.418 33.741 32.500 -0.294 0.000 1.238 95 K HN 0.045 nan 8.250 nan 0.000 0.428 96 S N 2.336 117.861 115.700 -0.292 0.000 2.480 96 S HA 0.405 4.875 4.470 0.000 0.000 0.286 96 S C -1.431 172.977 174.600 -0.320 0.000 1.180 96 S CA -0.403 57.742 58.200 -0.091 0.000 1.075 96 S CB 0.324 63.571 63.200 0.078 0.000 0.996 96 S HN 0.413 nan 8.310 nan 0.000 0.487 97 Y N 2.544 122.942 120.300 0.164 0.000 2.447 97 Y HA 0.357 4.907 4.550 0.000 0.000 0.325 97 Y C -2.495 173.618 175.900 0.355 0.000 0.976 97 Y CA -2.434 55.803 58.100 0.229 0.000 1.280 97 Y CB 0.843 39.429 38.460 0.210 0.000 1.104 97 Y HN 0.453 nan 8.280 nan 0.000 0.486 98 P HA 0.238 nan 4.420 nan 0.000 0.271 98 P C -0.819 176.783 177.300 0.502 0.000 1.218 98 P CA 0.041 63.380 63.100 0.398 0.000 0.780 98 P CB 0.599 32.522 31.700 0.372 0.000 0.901 99 F N -0.890 119.189 119.950 0.215 0.000 2.779 99 F HA 0.710 5.237 4.527 0.000 0.000 0.316 99 F C -1.183 174.698 175.800 0.135 0.000 1.164 99 F CA -1.293 56.818 58.000 0.185 0.000 0.924 99 F CB 1.427 40.544 39.000 0.194 0.000 1.348 99 F HN 0.046 nan 8.300 nan 0.000 0.467 100 R N 0.704 121.331 120.500 0.211 0.000 2.837 100 R HA 0.771 5.111 4.340 0.000 0.000 0.271 100 R C -0.520 175.917 176.300 0.228 0.000 0.993 100 R CA -0.763 55.372 56.100 0.059 0.000 0.931 100 R CB 1.911 32.251 30.300 0.067 0.000 1.206 100 R HN 1.517 nan 8.270 nan 0.000 0.474 101 G N 1.436 110.306 108.800 0.117 0.000 2.663 101 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 101 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 101 G C -2.127 172.883 174.900 0.184 0.000 1.288 101 G CA -0.800 44.390 45.100 0.151 0.000 0.836 101 G HN 0.445 nan 8.290 nan 0.000 0.584 102 P HA 0.123 nan 4.420 nan 0.000 0.220 102 P C 0.447 177.661 177.300 -0.144 0.000 1.152 102 P CA 1.115 64.134 63.100 -0.135 0.000 0.812 102 P CB 0.103 31.589 31.700 -0.357 0.000 0.792 103 F N 0.415 120.481 119.950 0.194 0.000 2.495 103 F HA 0.459 4.986 4.527 0.000 0.000 0.327 103 F C -2.170 173.466 175.800 -0.272 0.000 1.103 103 F CA -3.120 54.875 58.000 -0.008 0.000 0.949 103 F CB 0.880 39.697 39.000 -0.306 0.000 1.142 103 F HN -0.335 nan 8.300 nan 0.000 0.457 104 P HA 0.077 nan 4.420 nan 0.000 0.267 104 P C -2.414 174.629 177.300 -0.429 0.000 1.209 104 P CA -0.784 61.617 63.100 -1.166 0.000 0.763 104 P CB -0.197 30.924 31.700 -0.965 0.000 0.816 105 P HA 0.080 nan 4.420 nan 0.000 0.272 105 P C -0.859 176.310 177.300 -0.218 0.000 1.223 105 P CA 0.156 63.143 63.100 -0.189 0.000 0.784 105 P CB 0.667 32.277 31.700 -0.150 0.000 0.923 106 V N 2.354 122.124 119.914 -0.241 0.000 2.531 106 V HA 0.213 4.333 4.120 0.000 0.000 0.301 106 V C 0.305 176.296 176.094 -0.172 0.000 1.034 106 V CA -0.213 61.966 62.300 -0.201 0.000 0.865 106 V CB 1.721 33.342 31.823 -0.338 0.000 0.995 106 V HN 0.683 nan 8.190 nan 0.000 0.424 107 W N 0.985 122.270 121.300 -0.025 0.000 2.640 107 W HA 0.179 4.839 4.660 0.000 0.000 0.271 107 W C 1.425 177.938 176.519 -0.011 0.000 1.218 107 W CA -0.023 57.309 57.345 -0.021 0.000 1.382 107 W CB 0.281 29.728 29.460 -0.022 0.000 1.067 107 W HN 0.533 nan 8.180 nan 0.000 0.590 108 N N 2.072 120.899 118.700 0.211 0.000 2.411 108 N HA -0.049 4.691 4.740 0.000 0.000 0.265 108 N C -1.796 173.794 175.510 0.134 0.000 1.266 108 N CA -0.451 52.684 53.050 0.140 0.000 0.889 108 N CB 1.238 39.784 38.487 0.098 0.000 1.069 108 N HN -0.120 nan 8.380 nan 0.000 0.476 109 P HA -0.154 nan 4.420 nan 0.000 0.216 109 P C 1.553 178.931 177.300 0.130 0.000 1.153 109 P CA 0.885 64.048 63.100 0.105 0.000 0.858 109 P CB 0.303 32.040 31.700 0.061 0.000 0.789 110 I N -0.817 119.809 120.570 0.093 0.000 2.202 110 I HA -0.167 4.003 4.170 0.000 0.000 0.242 110 I C 1.996 178.167 176.117 0.091 0.000 1.091 110 I CA 1.938 63.282 61.300 0.073 0.000 1.368 110 I CB -2.061 35.975 38.000 0.060 0.000 1.058 110 I HN 0.024 nan 8.210 nan 0.000 0.410 111 T N 0.320 114.938 114.554 0.106 0.000 2.788 111 T HA -0.236 4.114 4.350 0.000 0.000 0.268 111 T C 1.877 176.647 174.700 0.116 0.000 1.044 111 T CA 1.346 63.520 62.100 0.125 0.000 1.139 111 T CB -0.631 68.289 68.868 0.087 0.000 0.867 111 T HN 0.320 nan 8.240 nan 0.000 0.454 112 Y N 1.920 122.209 120.300 -0.018 0.000 2.128 112 Y HA -0.108 4.442 4.550 0.000 0.000 0.284 112 Y C 2.009 177.911 175.900 0.004 0.000 1.154 112 Y CA 1.160 59.230 58.100 -0.050 0.000 1.149 112 Y CB -0.503 37.909 38.460 -0.081 0.000 0.976 112 Y HN 0.104 nan 8.280 nan 0.000 0.505 113 L N -0.127 121.132 121.223 0.060 0.000 2.042 113 L HA -0.230 4.110 4.340 0.000 0.000 0.210 113 L C 2.181 178.990 176.870 -0.102 0.000 1.076 113 L CA 1.767 56.586 54.840 -0.035 0.000 0.749 113 L CB -0.652 41.416 42.059 0.015 0.000 0.893 113 L HN 0.244 nan 8.230 nan 0.000 0.432 114 D N -0.851 119.529 120.400 -0.033 0.000 2.097 114 D HA -0.194 4.446 4.640 0.000 0.000 0.197 114 D C 2.187 178.442 176.300 -0.074 0.000 0.984 114 D CA 1.281 55.266 54.000 -0.025 0.000 0.826 114 D CB 0.034 40.861 40.800 0.045 0.000 0.973 114 D HN 0.305 nan 8.370 nan 0.000 0.460 115 H N -0.225 118.729 119.070 -0.194 0.000 2.321 115 H HA -0.113 4.443 4.556 0.000 0.000 0.300 115 H C 2.155 177.359 175.328 -0.207 0.000 1.087 115 H CA 1.192 57.114 56.048 -0.210 0.000 1.319 115 H CB -0.173 29.501 29.762 -0.147 0.000 1.379 115 H HN 0.281 nan 8.280 nan 0.000 0.501 116 N N 1.144 119.708 118.700 -0.226 0.000 2.069 116 N HA -0.185 4.556 4.740 0.000 0.000 0.191 116 N C 1.815 177.217 175.510 -0.180 0.000 1.031 116 N CA 0.956 53.843 53.050 -0.271 0.000 0.852 116 N CB -0.224 37.978 38.487 -0.475 0.000 1.018 116 N HN 0.413 nan 8.380 nan 0.000 0.423 117 N N -0.177 118.420 118.700 -0.171 0.000 2.188 117 N HA -0.177 4.563 4.740 0.000 0.000 0.184 117 N C 1.881 177.283 175.510 -0.181 0.000 1.018 117 N CA 0.658 53.615 53.050 -0.154 0.000 0.858 117 N CB -0.256 38.158 38.487 -0.121 0.000 0.989 117 N HN 0.227 nan 8.380 nan 0.000 0.426 118 F N 0.784 120.514 119.950 -0.366 0.000 2.051 118 F HA -0.128 4.399 4.527 0.000 0.000 0.296 118 F C 1.752 177.241 175.800 -0.519 0.000 1.122 118 F CA 1.685 59.374 58.000 -0.517 0.000 1.201 118 F CB -0.912 37.612 39.000 -0.795 0.000 0.978 118 F HN 0.069 nan 8.300 nan 0.000 0.472 119 W N 0.568 121.497 121.300 -0.618 0.000 2.358 119 W HA -0.107 4.553 4.660 0.000 0.000 0.303 119 W C 2.822 178.997 176.519 -0.575 0.000 1.208 119 W CA 1.381 58.269 57.345 -0.762 0.000 1.274 119 W CB -0.642 28.384 29.460 -0.723 0.000 1.138 119 W HN -0.057 nan 8.180 nan 0.000 0.515 120 R N 0.144 120.511 120.500 -0.221 0.000 2.073 120 R HA -0.150 4.190 4.340 0.000 0.000 0.234 120 R C 1.943 178.100 176.300 -0.238 0.000 1.134 120 R CA 2.196 58.171 56.100 -0.208 0.000 0.952 120 R CB -0.666 29.523 30.300 -0.186 0.000 0.850 120 R HN 0.034 nan 8.270 nan 0.000 0.433 121 T N 1.178 115.559 114.554 -0.289 0.000 2.821 121 T HA -0.096 4.254 4.350 0.000 0.000 0.267 121 T C 1.819 176.325 174.700 -0.325 0.000 1.046 121 T CA 1.199 63.138 62.100 -0.269 0.000 1.139 121 T CB -0.033 68.692 68.868 -0.238 0.000 0.871 121 T HN 0.154 nan 8.240 nan 0.000 0.454 122 M N 1.664 120.982 119.600 -0.469 0.000 2.080 122 M HA -0.107 4.373 4.480 0.000 0.000 0.260 122 M C 1.839 177.982 176.300 -0.261 0.000 1.068 122 M CA 1.524 56.577 55.300 -0.412 0.000 1.109 122 M CB -1.085 31.195 32.600 -0.534 0.000 1.342 122 M HN 0.182 nan 8.290 nan 0.000 0.405 123 D N 0.384 120.647 120.400 -0.230 0.000 2.149 123 D HA -0.120 4.520 4.640 0.000 0.000 0.201 123 D C 1.606 177.824 176.300 -0.137 0.000 0.972 123 D CA 0.999 54.900 54.000 -0.165 0.000 0.835 123 D CB -0.287 40.425 40.800 -0.147 0.000 0.966 123 D HN 0.290 nan 8.370 nan 0.000 0.476 124 D N 0.416 120.732 120.400 -0.141 0.000 2.104 124 D HA -0.124 4.516 4.640 0.000 0.000 0.194 124 D C 2.214 178.488 176.300 -0.044 0.000 0.994 124 D CA 0.819 54.764 54.000 -0.092 0.000 0.830 124 D CB -0.266 40.478 40.800 -0.094 0.000 0.959 124 D HN 0.241 nan 8.370 nan 0.000 0.452 125 M N 0.215 119.756 119.600 -0.098 0.000 2.117 125 M HA -0.058 4.422 4.480 0.000 0.000 0.262 125 M C 2.345 178.671 176.300 0.044 0.000 1.065 125 M CA 1.649 56.902 55.300 -0.079 0.000 1.114 125 M CB -0.477 31.814 32.600 -0.516 0.000 1.361 125 M HN 0.035 nan 8.290 nan 0.000 0.408 126 G N 0.212 108.979 108.800 -0.056 0.000 2.442 126 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 126 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 126 G C 1.620 176.514 174.900 -0.010 0.000 1.141 126 G CA 0.633 45.709 45.100 -0.039 0.000 0.763 126 G HN 0.406 nan 8.290 nan 0.000 0.554 127 R N 0.088 120.577 120.500 -0.018 0.000 2.241 127 R HA -0.003 4.337 4.340 0.000 0.000 0.224 127 R C 1.765 178.071 176.300 0.009 0.000 1.101 127 R CA 0.816 56.902 56.100 -0.024 0.000 0.995 127 R CB 0.051 30.329 30.300 -0.036 0.000 0.870 127 R HN 0.259 nan 8.270 nan 0.000 0.463 128 E N 0.204 120.450 120.200 0.077 0.000 2.489 128 E HA 0.072 4.422 4.350 0.000 0.000 0.193 128 E C 0.090 176.716 176.600 0.044 0.000 1.057 128 E CA 0.399 56.840 56.400 0.069 0.000 0.866 128 E CB 0.379 30.161 29.700 0.137 0.000 0.916 128 E HN 0.322 nan 8.360 nan 0.000 0.500 129 I N 2.802 123.416 120.570 0.073 0.000 2.328 129 I HA 0.198 4.368 4.170 0.000 0.000 0.287 129 I C -2.404 173.716 176.117 0.005 0.000 1.012 129 I CA -2.368 58.971 61.300 0.065 0.000 1.195 129 I CB 1.482 39.588 38.000 0.178 0.000 1.350 129 I HN -0.333 nan 8.210 nan 0.000 0.464 130 P HA 0.117 nan 4.420 nan 0.000 0.267 130 P C 0.502 177.774 177.300 -0.047 0.000 1.205 130 P CA 0.146 63.178 63.100 -0.113 0.000 0.765 130 P CB 0.922 32.498 31.700 -0.207 0.000 0.828 131 S N 2.057 117.748 115.700 -0.014 0.000 2.383 131 S HA -0.165 4.305 4.470 0.000 0.000 0.229 131 S C 1.243 175.952 174.600 0.182 0.000 1.030 131 S CA 1.816 60.089 58.200 0.122 0.000 1.002 131 S CB -0.570 62.608 63.200 -0.036 0.000 0.829 131 S HN 0.676 nan 8.310 nan 0.000 0.467 132 D N 0.284 120.637 120.400 -0.078 0.000 2.339 132 D HA 0.285 4.925 4.640 0.000 0.000 0.217 132 D C 0.286 176.358 176.300 -0.380 0.000 1.050 132 D CA 0.320 54.224 54.000 -0.159 0.000 0.856 132 D CB 0.116 40.760 40.800 -0.260 0.000 0.922 132 D HN 0.272 nan 8.370 nan 0.000 0.518 133 A N 1.187 123.619 122.820 -0.646 0.000 3.411 133 A HA 0.335 4.655 4.320 0.000 0.000 0.238 133 A C -2.120 174.657 177.584 -1.345 0.000 1.140 133 A CA -0.733 50.435 52.037 -1.447 0.000 0.980 133 A CB 0.772 19.222 19.000 -0.917 0.000 1.371 133 A HN -0.095 nan 8.150 nan 0.000 0.700 134 P HA -0.187 nan 4.420 nan 0.000 0.219 134 P C 1.260 178.355 177.300 -0.342 0.000 1.146 134 P CA 1.543 64.335 63.100 -0.513 0.000 0.808 134 P CB -0.354 31.026 31.700 -0.533 0.000 0.779 135 W N 1.005 122.230 121.300 -0.125 0.000 2.538 135 W HA 0.083 4.743 4.660 0.000 0.000 0.254 135 W C 1.354 177.825 176.519 -0.080 0.000 1.249 135 W CA 0.436 57.727 57.345 -0.090 0.000 1.253 135 W CB -1.480 27.922 29.460 -0.096 0.000 1.130 135 W HN -0.101 nan 8.180 nan 0.000 0.618 136 K N 0.855 121.061 120.400 -0.324 0.000 2.404 136 K HA 0.297 4.617 4.320 0.000 0.000 0.194 136 K C 1.054 177.560 176.600 -0.157 0.000 1.023 136 K CA 0.224 56.402 56.287 -0.181 0.000 1.094 136 K CB -0.085 32.267 32.500 -0.246 0.000 0.841 136 K HN 0.103 nan 8.250 nan 0.000 0.523 137 A N 2.455 125.178 122.820 -0.162 0.000 2.540 137 A HA 0.058 4.378 4.320 0.000 0.000 0.239 137 A C -1.607 175.839 177.584 -0.230 0.000 1.061 137 A CA -0.952 50.980 52.037 -0.175 0.000 0.758 137 A CB 0.067 18.978 19.000 -0.148 0.000 0.991 137 A HN -0.009 nan 8.150 nan 0.000 0.502 138 P HA -0.145 nan 4.420 nan 0.000 0.216 138 P C 0.505 177.605 177.300 -0.334 0.000 1.153 138 P CA 1.289 64.243 63.100 -0.244 0.000 0.858 138 P CB 0.028 31.600 31.700 -0.215 0.000 0.789 139 L N -2.231 118.626 121.223 -0.609 0.000 2.984 139 L HA 0.358 4.698 4.340 0.000 0.000 0.246 139 L C 1.839 178.291 176.870 -0.696 0.000 1.268 139 L CA -0.323 54.067 54.840 -0.751 0.000 1.054 139 L CB -0.521 40.826 42.059 -1.187 0.000 1.393 139 L HN -0.105 nan 8.230 nan 0.000 0.532 140 A N 0.521 123.120 122.820 -0.368 0.000 1.892 140 A HA -0.227 4.093 4.320 0.000 0.000 0.218 140 A C 2.206 179.784 177.584 -0.011 0.000 1.188 140 A CA 1.821 53.785 52.037 -0.121 0.000 0.631 140 A CB -0.166 18.817 19.000 -0.028 0.000 0.822 140 A HN 0.524 nan 8.150 nan 0.000 0.447 141 E N -1.014 119.165 120.200 -0.036 0.000 2.047 141 E HA -0.206 4.144 4.350 0.000 0.000 0.191 141 E C 2.141 178.774 176.600 0.057 0.000 0.987 141 E CA 1.094 57.508 56.400 0.023 0.000 0.799 141 E CB -0.213 29.488 29.700 0.002 0.000 0.752 141 E HN 0.818 nan 8.360 nan 0.000 0.449 142 E N 0.168 120.373 120.200 0.009 0.000 2.070 142 E HA -0.218 4.132 4.350 0.000 0.000 0.197 142 E C 1.716 178.485 176.600 0.281 0.000 1.004 142 E CA 1.417 57.872 56.400 0.092 0.000 0.805 142 E CB -0.023 29.693 29.700 0.027 0.000 0.744 142 E HN 0.289 nan 8.360 nan 0.000 0.451 143 W N 0.821 122.162 121.300 0.068 0.000 2.436 143 W HA -0.009 4.651 4.660 0.000 0.000 0.284 143 W C 1.950 178.540 176.519 0.118 0.000 1.225 143 W CA 0.659 58.056 57.345 0.088 0.000 1.271 143 W CB -0.983 28.529 29.460 0.086 0.000 1.114 143 W HN 0.223 nan 8.180 nan 0.000 0.559 144 D N -0.240 120.359 120.400 0.331 0.000 2.269 144 D HA -0.122 4.518 4.640 0.000 0.000 0.208 144 D C 1.293 177.722 176.300 0.215 0.000 0.963 144 D CA 0.933 55.093 54.000 0.267 0.000 0.864 144 D CB -0.209 40.722 40.800 0.218 0.000 0.936 144 D HN -0.108 nan 8.370 nan 0.000 0.505 145 N N -0.175 118.636 118.700 0.185 0.000 2.398 145 N HA 0.083 4.823 4.740 0.000 0.000 0.188 145 N C 0.075 175.666 175.510 0.135 0.000 1.122 145 N CA 0.175 53.309 53.050 0.141 0.000 0.866 145 N CB 0.009 38.561 38.487 0.109 0.000 0.970 145 N HN 0.465 nan 8.380 nan 0.000 0.462 146 M N -1.491 118.206 119.600 0.160 0.000 2.602 146 M HA 0.498 4.978 4.480 0.000 0.000 0.312 146 M C -0.015 176.367 176.300 0.136 0.000 1.181 146 M CA -0.880 54.498 55.300 0.129 0.000 0.910 146 M CB 1.848 34.519 32.600 0.119 0.000 1.723 146 M HN -0.127 nan 8.290 nan 0.000 0.459 147 T N -0.925 113.690 114.554 0.103 0.000 2.816 147 T HA 0.285 4.635 4.350 0.000 0.000 0.282 147 T C 1.080 175.819 174.700 0.064 0.000 0.993 147 T CA -0.831 61.327 62.100 0.097 0.000 0.994 147 T CB 0.851 69.767 68.868 0.080 0.000 1.025 147 T HN 0.772 nan 8.240 nan 0.000 0.529 148 M N 0.258 119.881 119.600 0.037 0.000 2.279 148 M HA -0.022 4.458 4.480 0.000 0.000 0.264 148 M C 2.183 178.450 176.300 -0.055 0.000 1.062 148 M CA 1.529 56.810 55.300 -0.031 0.000 1.099 148 M CB -1.285 31.218 32.600 -0.162 0.000 1.394 148 M HN 0.858 nan 8.290 nan 0.000 0.426 149 K N 0.573 120.950 120.400 -0.039 0.000 2.026 149 K HA -0.187 4.133 4.320 0.000 0.000 0.208 149 K C 1.685 178.264 176.600 -0.036 0.000 1.048 149 K CA 1.584 57.849 56.287 -0.036 0.000 0.929 149 K CB 0.046 32.558 32.500 0.019 0.000 0.713 149 K HN 0.399 nan 8.250 nan 0.000 0.439 150 E N 0.576 120.770 120.200 -0.011 0.000 2.077 150 E HA -0.214 4.136 4.350 0.000 0.000 0.193 150 E C 2.027 178.612 176.600 -0.026 0.000 0.989 150 E CA 1.025 57.417 56.400 -0.013 0.000 0.800 150 E CB -0.128 29.581 29.700 0.014 0.000 0.746 150 E HN 0.184 nan 8.360 nan 0.000 0.452 151 L N 1.163 122.374 121.223 -0.020 0.000 2.017 151 L HA -0.163 4.177 4.340 0.000 0.000 0.208 151 L C 2.054 178.900 176.870 -0.040 0.000 1.073 151 L CA 1.565 56.385 54.840 -0.034 0.000 0.745 151 L CB -0.351 41.682 42.059 -0.043 0.000 0.894 151 L HN 0.120 nan 8.230 nan 0.000 0.432 152 L N -0.838 120.350 121.223 -0.058 0.000 2.046 152 L HA -0.208 4.132 4.340 0.000 0.000 0.208 152 L C 2.248 179.038 176.870 -0.134 0.000 1.077 152 L CA 1.318 56.090 54.840 -0.113 0.000 0.747 152 L CB -0.982 40.967 42.059 -0.183 0.000 0.896 152 L HN 0.272 nan 8.230 nan 0.000 0.432 153 D N 0.410 120.739 120.400 -0.118 0.000 2.149 153 D HA -0.166 4.474 4.640 0.000 0.000 0.198 153 D C 2.211 178.415 176.300 -0.160 0.000 0.990 153 D CA 1.247 55.164 54.000 -0.138 0.000 0.839 153 D CB 0.005 40.739 40.800 -0.109 0.000 0.948 153 D HN 0.297 nan 8.370 nan 0.000 0.460 154 K N -0.179 120.157 120.400 -0.107 0.000 2.062 154 K HA 0.058 4.378 4.320 0.000 0.000 0.205 154 K C 2.224 178.800 176.600 -0.041 0.000 1.051 154 K CA 0.479 56.715 56.287 -0.085 0.000 0.941 154 K CB 0.100 32.583 32.500 -0.027 0.000 0.719 154 K HN 0.123 nan 8.250 nan 0.000 0.440 155 L N 0.324 121.541 121.223 -0.009 0.000 2.162 155 L HA -0.002 4.338 4.340 0.000 0.000 0.205 155 L C 0.636 177.585 176.870 0.131 0.000 1.086 155 L CA 0.059 54.948 54.840 0.082 0.000 0.778 155 L CB 0.198 42.301 42.059 0.074 0.000 0.928 155 L HN 0.133 nan 8.230 nan 0.000 0.446 156 C N -0.189 119.096 119.300 -0.025 0.000 2.281 156 C HA 0.105 4.565 4.460 0.000 0.000 0.336 156 C C 0.813 175.787 174.990 -0.026 0.000 1.217 156 C CA -0.941 58.039 59.018 -0.062 0.000 1.730 156 C CB -0.937 26.647 27.740 -0.260 0.000 2.338 156 C HN 0.469 nan 8.230 nan 0.000 0.521 157 W N 1.941 123.176 121.300 -0.107 0.000 3.256 157 W HA 0.131 4.791 4.660 0.000 0.000 0.269 157 W C 1.393 177.875 176.519 -0.062 0.000 1.310 157 W CA 0.101 57.404 57.345 -0.070 0.000 1.673 157 W CB -0.107 29.324 29.460 -0.048 0.000 1.115 157 W HN 0.673 nan 8.180 nan 0.000 0.686 158 T N -3.751 110.857 114.554 0.090 0.000 2.887 158 T HA 0.293 4.644 4.350 0.000 0.000 0.288 158 T C 0.829 175.507 174.700 -0.037 0.000 1.021 158 T CA -0.646 61.479 62.100 0.041 0.000 1.000 158 T CB 2.602 71.516 68.868 0.077 0.000 1.034 158 T HN -0.240 nan 8.240 nan 0.000 0.467 159 E N 1.136 121.321 120.200 -0.025 0.000 2.110 159 E HA -0.117 4.233 4.350 0.000 0.000 0.193 159 E C 2.134 178.710 176.600 -0.040 0.000 0.988 159 E CA 1.313 57.686 56.400 -0.045 0.000 0.804 159 E CB -0.434 29.253 29.700 -0.022 0.000 0.745 159 E HN 0.740 nan 8.360 nan 0.000 0.458 160 S N 0.435 116.148 115.700 0.020 0.000 2.353 160 S HA -0.201 4.269 4.470 0.000 0.000 0.222 160 S C 2.060 176.658 174.600 -0.003 0.000 1.035 160 S CA 1.677 59.941 58.200 0.107 0.000 1.025 160 S CB -0.108 63.231 63.200 0.231 0.000 0.902 160 S HN 0.312 nan 8.310 nan 0.000 0.440 161 A N 1.269 123.948 122.820 -0.234 0.000 1.873 161 A HA -0.056 4.264 4.320 0.000 0.000 0.215 161 A C 2.171 179.358 177.584 -0.662 0.000 1.186 161 A CA 1.818 53.379 52.037 -0.793 0.000 0.616 161 A CB -0.765 17.814 19.000 -0.701 0.000 0.823 161 A HN 0.649 nan 8.150 nan 0.000 0.442 162 K N -0.487 119.658 120.400 -0.426 0.000 2.063 162 K HA -0.235 4.085 4.320 0.000 0.000 0.208 162 K C 2.237 178.660 176.600 -0.294 0.000 1.048 162 K CA 1.842 57.899 56.287 -0.384 0.000 0.928 162 K CB -0.202 32.152 32.500 -0.243 0.000 0.713 162 K HN 0.627 nan 8.250 nan 0.000 0.442 163 Q N 0.242 119.938 119.800 -0.174 0.000 2.084 163 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 163 Q C 2.096 178.073 176.000 -0.039 0.000 0.978 163 Q CA 1.392 57.157 55.803 -0.063 0.000 0.844 163 Q CB -0.088 28.660 28.738 0.017 0.000 0.898 163 Q HN 0.229 nan 8.270 nan 0.000 0.426 164 L N 0.341 121.513 121.223 -0.084 0.000 2.072 164 L HA -0.037 4.303 4.340 0.000 0.000 0.205 164 L C 2.094 178.889 176.870 -0.125 0.000 1.079 164 L CA 1.906 56.739 54.840 -0.011 0.000 0.752 164 L CB -0.808 41.267 42.059 0.027 0.000 0.906 164 L HN 0.128 nan 8.230 nan 0.000 0.436 165 A N -1.510 121.003 122.820 -0.512 0.000 1.908 165 A HA -0.211 4.109 4.320 0.000 0.000 0.218 165 A C 2.254 179.722 177.584 -0.193 0.000 1.181 165 A CA 2.322 53.960 52.037 -0.666 0.000 0.627 165 A CB -1.198 16.907 19.000 -1.493 0.000 0.818 165 A HN 0.503 nan 8.150 nan 0.000 0.445 166 T N 0.075 114.519 114.554 -0.183 0.000 2.708 166 T HA -0.129 4.221 4.350 0.000 0.000 0.266 166 T C 1.869 176.576 174.700 0.011 0.000 1.037 166 T CA 1.401 63.447 62.100 -0.091 0.000 1.146 166 T CB -0.396 68.426 68.868 -0.077 0.000 0.865 166 T HN 0.409 nan 8.240 nan 0.000 0.435 167 L N 0.119 121.396 121.223 0.090 0.000 2.046 167 L HA -0.058 4.282 4.340 0.000 0.000 0.208 167 L C 2.235 179.249 176.870 0.240 0.000 1.077 167 L CA 1.487 56.437 54.840 0.182 0.000 0.747 167 L CB -0.407 41.808 42.059 0.261 0.000 0.896 167 L HN 0.200 nan 8.230 nan 0.000 0.432 168 F N -0.251 119.776 119.950 0.128 0.000 2.091 168 F HA -0.276 4.251 4.527 0.000 0.000 0.299 168 F C 2.108 178.043 175.800 0.224 0.000 1.103 168 F CA 2.200 60.331 58.000 0.219 0.000 1.228 168 F CB -0.580 38.592 39.000 0.287 0.000 0.984 168 F HN -0.116 nan 8.300 nan 0.000 0.477 169 V N 0.892 120.817 119.914 0.018 0.000 2.261 169 V HA -0.359 3.761 4.120 0.000 0.000 0.246 169 V C 2.041 178.041 176.094 -0.157 0.000 1.047 169 V CA 2.474 64.590 62.300 -0.308 0.000 1.015 169 V CB -1.050 30.443 31.823 -0.549 0.000 0.642 169 V HN 0.410 nan 8.190 nan 0.000 0.446 170 N N 0.066 118.711 118.700 -0.091 0.000 2.094 170 N HA -0.237 4.503 4.740 0.000 0.000 0.191 170 N C 1.756 177.241 175.510 -0.041 0.000 1.023 170 N CA 1.452 54.463 53.050 -0.064 0.000 0.857 170 N CB -0.233 38.258 38.487 0.007 0.000 1.013 170 N HN 0.333 nan 8.380 nan 0.000 0.426 171 L N 0.760 122.000 121.223 0.028 0.000 2.072 171 L HA -0.019 4.321 4.340 0.000 0.000 0.205 171 L C 2.054 178.980 176.870 0.093 0.000 1.079 171 L CA 1.452 56.327 54.840 0.060 0.000 0.752 171 L CB -0.529 41.585 42.059 0.093 0.000 0.906 171 L HN 0.223 nan 8.230 nan 0.000 0.436 172 C N -1.376 117.949 119.300 0.042 0.000 2.440 172 C HA -0.007 4.453 4.460 0.000 0.000 0.278 172 C C 2.191 177.312 174.990 0.218 0.000 1.295 172 C CA 0.924 60.025 59.018 0.138 0.000 1.738 172 C CB -0.558 27.178 27.740 -0.007 0.000 1.987 172 C HN 0.569 nan 8.230 nan 0.000 0.492 173 V N -1.981 117.967 119.914 0.058 0.000 3.199 173 V HA 0.301 4.421 4.120 0.000 0.000 0.331 173 V C 0.751 176.731 176.094 -0.189 0.000 1.446 173 V CA 0.754 63.041 62.300 -0.023 0.000 1.120 173 V CB -1.337 30.581 31.823 0.158 0.000 1.051 173 V HN 0.516 nan 8.190 nan 0.000 0.495 174 T N -1.396 112.956 114.554 -0.336 0.000 3.760 174 T HA -0.091 4.259 4.350 0.000 0.000 0.366 174 T C 0.145 174.689 174.700 -0.259 0.000 0.761 174 T CA 1.364 63.239 62.100 -0.374 0.000 1.887 174 T CB -2.550 65.951 68.868 -0.610 0.000 1.811 174 T HN 2.450 nan 8.240 nan 0.000 0.749 175 A N -0.254 122.404 122.820 -0.270 0.000 2.594 175 A HA 0.732 5.052 4.320 0.000 0.000 0.291 175 A C -0.387 176.992 177.584 -0.341 0.000 1.105 175 A CA -1.061 50.740 52.037 -0.393 0.000 0.694 175 A CB 1.243 19.784 19.000 -0.765 0.000 1.291 175 A HN 0.352 nan 8.150 nan 0.000 0.410 176 E N 0.545 120.499 120.200 -0.411 0.000 2.373 176 E HA 0.236 4.586 4.350 0.000 0.000 0.263 176 E C 1.245 177.545 176.600 -0.500 0.000 1.073 176 E CA 0.535 56.658 56.400 -0.461 0.000 0.894 176 E CB 0.892 30.128 29.700 -0.773 0.000 1.008 176 E HN 0.802 nan 8.360 nan 0.000 0.420 177 T N -1.249 113.084 114.554 -0.369 0.000 2.833 177 T HA -0.209 4.141 4.350 0.000 0.000 0.269 177 T C 1.462 176.042 174.700 -0.200 0.000 1.054 177 T CA 1.687 63.626 62.100 -0.267 0.000 1.135 177 T CB -0.400 68.360 68.868 -0.179 0.000 0.869 177 T HN 0.628 nan 8.240 nan 0.000 0.466 178 H N 0.686 119.701 119.070 -0.091 0.000 2.547 178 H HA 0.231 4.787 4.556 0.000 0.000 0.272 178 H C 1.524 176.826 175.328 -0.043 0.000 0.989 178 H CA 0.883 56.896 56.048 -0.058 0.000 1.214 178 H CB -0.223 29.505 29.762 -0.058 0.000 1.389 178 H HN 0.504 nan 8.280 nan 0.000 0.577 179 E N 1.371 121.386 120.200 -0.308 0.000 2.230 179 E HA 0.034 4.384 4.350 0.000 0.000 0.192 179 E C 0.801 177.373 176.600 -0.048 0.000 0.987 179 E CA 0.514 56.814 56.400 -0.166 0.000 0.841 179 E CB 0.717 30.168 29.700 -0.416 0.000 0.783 179 E HN 0.368 nan 8.360 nan 0.000 0.481 180 V N -1.028 118.851 119.914 -0.057 0.000 2.581 180 V HA 0.410 4.530 4.120 0.000 0.000 0.303 180 V C -0.007 176.237 176.094 0.250 0.000 1.041 180 V CA -1.174 61.208 62.300 0.137 0.000 0.907 180 V CB 1.845 33.796 31.823 0.213 0.000 0.994 180 V HN -0.034 nan 8.190 nan 0.000 0.442 181 S N 3.381 119.306 115.700 0.375 0.000 2.549 181 S HA 0.420 4.890 4.470 0.000 0.000 0.286 181 S C 1.440 176.298 174.600 0.430 0.000 1.314 181 S CA 0.213 58.643 58.200 0.384 0.000 1.062 181 S CB 0.926 64.391 63.200 0.440 0.000 0.865 181 S HN 1.750 nan 8.310 nan 0.000 0.498 182 A N 4.914 127.916 122.820 0.304 0.000 1.898 182 A HA -0.014 4.306 4.320 0.000 0.000 0.216 182 A C 2.021 179.789 177.584 0.306 0.000 1.181 182 A CA 1.542 53.732 52.037 0.254 0.000 0.620 182 A CB -0.917 18.154 19.000 0.117 0.000 0.819 182 A HN 0.955 nan 8.150 nan 0.000 0.442 183 L N -1.360 120.085 121.223 0.370 0.000 1.989 183 L HA -0.178 4.162 4.340 0.000 0.000 0.211 183 L C 2.235 179.347 176.870 0.403 0.000 1.071 183 L CA 2.626 57.715 54.840 0.415 0.000 0.749 183 L CB -0.833 41.471 42.059 0.410 0.000 0.890 183 L HN 0.659 nan 8.230 nan 0.000 0.431 184 W N -0.576 120.896 121.300 0.288 0.000 2.355 184 W HA -0.293 4.367 4.660 0.000 0.000 0.309 184 W C 2.366 179.167 176.519 0.470 0.000 1.206 184 W CA 2.006 59.545 57.345 0.324 0.000 1.284 184 W CB -0.691 28.941 29.460 0.286 0.000 1.145 184 W HN 0.295 nan 8.180 nan 0.000 0.502 185 F N 0.706 120.731 119.950 0.125 0.000 2.134 185 F HA -0.166 4.361 4.527 0.000 0.000 0.299 185 F C 2.119 177.855 175.800 -0.107 0.000 1.097 185 F CA 2.129 60.011 58.000 -0.196 0.000 1.264 185 F CB -0.704 38.322 39.000 0.042 0.000 1.001 185 F HN -0.173 nan 8.300 nan 0.000 0.479 186 L N -1.261 119.986 121.223 0.039 0.000 2.046 186 L HA -0.229 4.111 4.340 0.000 0.000 0.208 186 L C 2.316 179.117 176.870 -0.115 0.000 1.077 186 L CA 1.758 56.557 54.840 -0.068 0.000 0.747 186 L CB -1.037 41.008 42.059 -0.022 0.000 0.896 186 L HN 0.451 nan 8.230 nan 0.000 0.432 187 W N 0.012 121.195 121.300 -0.195 0.000 2.355 187 W HA -0.311 4.349 4.660 0.000 0.000 0.309 187 W C 2.634 178.949 176.519 -0.340 0.000 1.206 187 W CA 1.562 58.775 57.345 -0.220 0.000 1.284 187 W CB -0.641 28.725 29.460 -0.157 0.000 1.145 187 W HN 0.105 nan 8.180 nan 0.000 0.502 188 Y N 0.665 120.525 120.300 -0.734 0.000 2.128 188 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 188 Y C 2.389 177.746 175.900 -0.905 0.000 1.154 188 Y CA 3.083 60.547 58.100 -1.059 0.000 1.149 188 Y CB -0.834 36.955 38.460 -1.118 0.000 0.976 188 Y HN -0.137 nan 8.280 nan 0.000 0.505 189 V N 0.966 120.465 119.914 -0.692 0.000 2.358 189 V HA -0.281 3.839 4.120 0.000 0.000 0.246 189 V C 2.501 178.277 176.094 -0.531 0.000 1.047 189 V CA 2.219 64.196 62.300 -0.538 0.000 1.035 189 V CB -0.687 30.913 31.823 -0.371 0.000 0.658 189 V HN 0.329 nan 8.190 nan 0.000 0.452 190 K N 1.152 121.254 120.400 -0.497 0.000 2.097 190 K HA -0.250 4.070 4.320 0.000 0.000 0.206 190 K C 2.148 178.424 176.600 -0.540 0.000 1.049 190 K CA 2.218 58.254 56.287 -0.419 0.000 0.933 190 K CB -0.151 32.173 32.500 -0.293 0.000 0.717 190 K HN 0.710 nan 8.250 nan 0.000 0.442 191 Q N -0.720 118.604 119.800 -0.792 0.000 2.472 191 Q HA -0.006 4.334 4.340 0.000 0.000 0.208 191 Q C 1.501 176.980 176.000 -0.868 0.000 0.958 191 Q CA 1.047 56.377 55.803 -0.787 0.000 0.932 191 Q CB -0.498 27.585 28.738 -1.092 0.000 1.007 191 Q HN 0.158 nan 8.270 nan 0.000 0.508 192 C N 0.006 118.652 119.300 -1.090 0.000 2.791 192 C HA 0.606 5.066 4.460 0.000 0.000 0.270 192 C C 1.563 175.818 174.990 -1.224 0.000 1.257 192 C CA 0.194 58.185 59.018 -1.713 0.000 1.699 192 C CB -0.838 25.920 27.740 -1.636 0.000 1.904 192 C HN 0.833 nan 8.230 nan 0.000 0.603 193 G N -0.006 108.404 108.800 -0.649 0.000 2.176 193 G HA2 0.297 4.257 3.960 0.000 0.000 0.232 193 G HA3 0.297 4.257 3.960 0.000 0.000 0.232 193 G C 0.454 175.206 174.900 -0.247 0.000 0.986 193 G CA 0.001 44.893 45.100 -0.347 0.000 0.643 193 G HN 1.631 nan 8.290 nan 0.000 0.522 194 G N -2.027 106.607 108.800 -0.278 0.000 2.525 194 G HA2 0.342 4.302 3.960 0.000 0.000 0.685 194 G HA3 0.342 4.302 3.960 0.000 0.000 0.685 194 G C 1.012 175.891 174.900 -0.036 0.000 1.290 194 G CA 0.988 45.995 45.100 -0.156 0.000 0.915 194 G HN 1.824 nan 8.290 nan 0.000 0.548 195 T N -2.921 111.653 114.554 0.033 0.000 2.708 195 T HA -0.114 4.236 4.350 0.000 0.000 0.266 195 T C 2.343 177.199 174.700 0.259 0.000 1.037 195 T CA 2.986 65.193 62.100 0.178 0.000 1.146 195 T CB -0.842 68.054 68.868 0.048 0.000 0.865 195 T HN 0.950 nan 8.240 nan 0.000 0.435 196 T N 1.329 115.991 114.554 0.180 0.000 2.708 196 T HA -0.035 4.315 4.350 0.000 0.000 0.266 196 T C 2.136 176.907 174.700 0.119 0.000 1.037 196 T CA 1.545 63.770 62.100 0.209 0.000 1.146 196 T CB -0.330 68.628 68.868 0.150 0.000 0.865 196 T HN 0.314 nan 8.240 nan 0.000 0.435 197 R N 0.903 121.449 120.500 0.077 0.000 2.081 197 R HA 0.123 4.463 4.340 0.000 0.000 0.235 197 R C 2.204 178.592 176.300 0.146 0.000 1.131 197 R CA 1.207 57.356 56.100 0.081 0.000 0.960 197 R CB -0.816 29.498 30.300 0.023 0.000 0.856 197 R HN 0.463 nan 8.270 nan 0.000 0.436 198 I N -0.755 119.890 120.570 0.126 0.000 2.439 198 I HA -0.150 4.020 4.170 0.000 0.000 0.251 198 I C 1.192 177.489 176.117 0.299 0.000 1.139 198 I CA 0.922 62.341 61.300 0.197 0.000 1.438 198 I CB 0.039 38.108 38.000 0.114 0.000 1.085 198 I HN 0.199 nan 8.210 nan 0.000 0.427 199 F N 0.544 120.568 119.950 0.124 0.000 2.698 199 F HA 0.237 4.765 4.527 0.000 0.000 0.295 199 F C 1.330 177.054 175.800 -0.127 0.000 1.124 199 F CA -0.164 57.853 58.000 0.028 0.000 1.426 199 F CB 0.093 39.087 39.000 -0.009 0.000 1.120 199 F HN -0.167 nan 8.300 nan 0.000 0.583 200 S N 0.043 115.683 115.700 -0.101 0.000 2.565 200 S HA 0.206 4.676 4.470 0.000 0.000 0.274 200 S C 1.065 175.562 174.600 -0.173 0.000 1.309 200 S CA -0.204 57.887 58.200 -0.180 0.000 1.043 200 S CB 1.644 64.788 63.200 -0.093 0.000 0.939 200 S HN 0.179 nan 8.310 nan 0.000 0.504 201 T N 2.253 116.690 114.554 -0.195 0.000 2.824 201 T HA 0.023 4.373 4.350 0.000 0.000 0.238 201 T C 0.611 175.233 174.700 -0.130 0.000 1.067 201 T CA 0.625 62.617 62.100 -0.181 0.000 1.286 201 T CB -0.388 68.364 68.868 -0.194 0.000 0.980 201 T HN 0.614 nan 8.240 nan 0.000 0.414 202 T N 3.493 117.982 114.554 -0.108 0.000 2.866 202 T HA 0.084 4.434 4.350 0.000 0.000 0.293 202 T C 0.738 175.402 174.700 -0.060 0.000 1.005 202 T CA 0.423 62.478 62.100 -0.075 0.000 1.162 202 T CB -0.170 68.663 68.868 -0.058 0.000 0.968 202 T HN 0.523 nan 8.240 nan 0.000 0.530 203 N N 0.662 119.333 118.700 -0.048 0.000 2.741 203 N HA -0.151 4.589 4.740 0.000 0.000 0.251 203 N C 0.153 175.656 175.510 -0.012 0.000 1.112 203 N CA 1.463 54.497 53.050 -0.027 0.000 0.750 203 N CB -1.034 37.446 38.487 -0.011 0.000 1.119 203 N HN 0.965 nan 8.380 nan 0.000 0.561 204 G N -3.287 105.493 108.800 -0.034 0.000 2.975 204 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 204 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 204 G C 0.990 175.864 174.900 -0.044 0.000 1.334 204 G CA -0.032 45.072 45.100 0.007 0.000 0.843 204 G HN 0.278 nan 8.290 nan 0.000 0.548 205 G N -0.881 107.933 108.800 0.024 0.000 2.462 205 G HA2 -0.057 3.903 3.960 0.000 0.000 0.220 205 G HA3 -0.057 3.903 3.960 0.000 0.000 0.220 205 G C 1.178 175.998 174.900 -0.133 0.000 1.121 205 G CA 1.032 46.051 45.100 -0.136 0.000 0.758 205 G HN 0.415 nan 8.290 nan 0.000 0.559 206 Q N -0.417 119.293 119.800 -0.150 0.000 2.201 206 Q HA 0.275 4.615 4.340 0.000 0.000 0.217 206 Q C 1.659 177.519 176.000 -0.235 0.000 0.860 206 Q CA -0.105 55.526 55.803 -0.287 0.000 0.984 206 Q CB 0.687 29.143 28.738 -0.470 0.000 1.095 206 Q HN 0.641 nan 8.270 nan 0.000 0.477 207 E N 0.512 120.611 120.200 -0.169 0.000 2.110 207 E HA -0.085 4.265 4.350 0.000 0.000 0.193 207 E C -0.042 176.463 176.600 -0.157 0.000 0.988 207 E CA 0.799 57.109 56.400 -0.150 0.000 0.804 207 E CB 0.428 30.049 29.700 -0.133 0.000 0.745 207 E HN 0.160 nan 8.360 nan 0.000 0.458 208 R N -0.860 119.532 120.500 -0.181 0.000 2.836 208 R HA 0.456 4.796 4.340 0.000 0.000 0.269 208 R C -1.088 175.000 176.300 -0.354 0.000 1.010 208 R CA -0.738 55.184 56.100 -0.297 0.000 0.930 208 R CB 2.021 32.126 30.300 -0.326 0.000 1.218 208 R HN -0.173 nan 8.270 nan 0.000 0.473 209 K N 0.644 120.671 120.400 -0.621 0.000 2.400 209 K HA 0.436 4.756 4.320 0.000 0.000 0.246 209 K C -1.111 175.165 176.600 -0.541 0.000 0.995 209 K CA -0.711 55.221 56.287 -0.592 0.000 0.840 209 K CB 1.567 33.767 32.500 -0.499 0.000 1.293 209 K HN 0.239 nan 8.250 nan 0.000 0.445 210 F N 1.098 120.987 119.950 -0.102 0.000 2.427 210 F HA 0.136 4.663 4.527 0.000 0.000 0.352 210 F C 0.498 176.361 175.800 0.105 0.000 1.100 210 F CA -0.911 57.080 58.000 -0.016 0.000 1.191 210 F CB 0.900 39.866 39.000 -0.057 0.000 1.128 210 F HN 0.015 nan 8.300 nan 0.000 0.533 211 V N 3.770 123.897 119.914 0.354 0.000 2.493 211 V HA 0.211 4.331 4.120 0.000 0.000 0.292 211 V C 0.952 176.956 176.094 -0.150 0.000 1.016 211 V CA 1.222 63.652 62.300 0.217 0.000 1.097 211 V CB 0.117 32.039 31.823 0.165 0.000 0.947 211 V HN 1.111 nan 8.190 nan 0.000 0.479 212 G N 3.310 111.630 108.800 -0.800 0.000 2.195 212 G HA2 0.135 4.095 3.960 0.000 0.000 0.246 212 G HA3 0.135 4.095 3.960 0.000 0.000 0.246 212 G C 0.789 175.153 174.900 -0.893 0.000 0.984 212 G CA -0.068 44.263 45.100 -1.282 0.000 0.633 212 G HN 2.432 nan 8.290 nan 0.000 0.525 213 G N -1.471 107.099 108.800 -0.383 0.000 2.650 213 G HA2 0.372 4.332 3.960 0.000 0.000 0.686 213 G HA3 0.372 4.332 3.960 0.000 0.000 0.686 213 G C 0.809 175.717 174.900 0.014 0.000 1.205 213 G CA 0.854 45.928 45.100 -0.044 0.000 0.781 213 G HN 1.878 nan 8.290 nan 0.000 0.648 214 S N -0.009 115.755 115.700 0.107 0.000 2.453 214 S HA 0.128 4.598 4.470 0.000 0.000 0.231 214 S C 2.516 177.102 174.600 -0.023 0.000 1.005 214 S CA 1.640 59.901 58.200 0.101 0.000 0.949 214 S CB -0.032 63.290 63.200 0.204 0.000 0.774 214 S HN 2.171 nan 8.310 nan 0.000 0.510 215 G N 1.316 110.115 108.800 -0.002 0.000 2.479 215 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 215 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 215 G C 1.444 176.316 174.900 -0.047 0.000 1.115 215 G CA 0.594 45.697 45.100 0.005 0.000 0.757 215 G HN 0.634 nan 8.290 nan 0.000 0.560 216 Q N -0.217 119.521 119.800 -0.105 0.000 2.226 216 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 216 Q C 2.738 178.642 176.000 -0.160 0.000 0.975 216 Q CA 0.954 56.675 55.803 -0.136 0.000 0.866 216 Q CB -0.159 28.472 28.738 -0.179 0.000 0.915 216 Q HN 0.437 nan 8.270 nan 0.000 0.440 217 V N 0.264 120.054 119.914 -0.206 0.000 2.233 217 V HA -0.290 3.830 4.120 0.000 0.000 0.247 217 V C 2.148 178.176 176.094 -0.110 0.000 1.050 217 V CA 2.145 64.324 62.300 -0.202 0.000 1.010 217 V CB -0.624 31.061 31.823 -0.229 0.000 0.637 217 V HN 0.292 nan 8.190 nan 0.000 0.444 218 S N -0.756 114.904 115.700 -0.067 0.000 2.383 218 S HA -0.194 4.276 4.470 0.000 0.000 0.227 218 S C 1.923 176.501 174.600 -0.037 0.000 1.026 218 S CA 1.492 59.672 58.200 -0.035 0.000 0.981 218 S CB -0.270 62.931 63.200 0.002 0.000 0.818 218 S HN 0.682 nan 8.310 nan 0.000 0.472 219 E N 0.995 121.172 120.200 -0.039 0.000 2.051 219 E HA -0.112 4.238 4.350 0.000 0.000 0.192 219 E C 2.363 178.932 176.600 -0.051 0.000 0.991 219 E CA 0.929 57.307 56.400 -0.036 0.000 0.799 219 E CB -0.091 29.588 29.700 -0.035 0.000 0.748 219 E HN 0.356 nan 8.360 nan 0.000 0.449 220 R N 0.241 120.699 120.500 -0.070 0.000 2.115 220 R HA -0.042 4.298 4.340 0.000 0.000 0.230 220 R C 2.350 178.610 176.300 -0.068 0.000 1.111 220 R CA 0.849 56.906 56.100 -0.071 0.000 0.976 220 R CB -0.187 30.061 30.300 -0.087 0.000 0.870 220 R HN 0.226 nan 8.270 nan 0.000 0.445 221 I N 0.628 121.156 120.570 -0.070 0.000 2.315 221 I HA -0.276 3.894 4.170 0.000 0.000 0.248 221 I C 2.653 178.722 176.117 -0.079 0.000 1.117 221 I CA 1.098 62.356 61.300 -0.071 0.000 1.404 221 I CB -0.184 37.779 38.000 -0.062 0.000 1.071 221 I HN 0.203 nan 8.210 nan 0.000 0.419 222 M N 0.937 120.498 119.600 -0.065 0.000 2.108 222 M HA -0.253 4.227 4.480 0.000 0.000 0.261 222 M C 1.652 177.912 176.300 -0.066 0.000 1.066 222 M CA 1.988 57.251 55.300 -0.063 0.000 1.107 222 M CB -0.199 32.376 32.600 -0.042 0.000 1.356 222 M HN 0.128 nan 8.290 nan 0.000 0.406 223 D N 0.706 121.072 120.400 -0.058 0.000 2.123 223 D HA -0.159 4.481 4.640 0.000 0.000 0.196 223 D C 2.056 178.317 176.300 -0.064 0.000 0.992 223 D CA 1.464 55.433 54.000 -0.052 0.000 0.833 223 D CB -0.511 40.263 40.800 -0.044 0.000 0.954 223 D HN 0.435 nan 8.370 nan 0.000 0.455 224 L N 0.056 121.231 121.223 -0.080 0.000 2.083 224 L HA -0.117 4.223 4.340 0.000 0.000 0.209 224 L C 2.379 179.135 176.870 -0.190 0.000 1.083 224 L CA 0.693 55.471 54.840 -0.103 0.000 0.752 224 L CB -0.246 41.755 42.059 -0.097 0.000 0.899 224 L HN 0.035 nan 8.230 nan 0.000 0.433 225 L N -1.185 119.911 121.223 -0.212 0.000 2.446 225 L HA 0.133 4.473 4.340 0.000 0.000 0.219 225 L C 1.658 178.436 176.870 -0.153 0.000 1.116 225 L CA 0.404 55.076 54.840 -0.281 0.000 0.844 225 L CB -0.651 41.273 42.059 -0.224 0.000 0.970 225 L HN 0.436 nan 8.230 nan 0.000 0.457 226 G N 1.926 110.669 108.800 -0.095 0.000 2.583 226 G HA2 -0.454 3.506 3.960 0.000 0.000 0.292 226 G HA3 -0.454 3.506 3.960 0.000 0.000 0.292 226 G C 0.435 175.313 174.900 -0.037 0.000 1.203 226 G CA 0.555 45.625 45.100 -0.050 0.000 0.987 226 G HN 0.522 nan 8.290 nan 0.000 0.554 227 D N 0.776 121.166 120.400 -0.017 0.000 2.363 227 D HA 0.077 4.717 4.640 0.000 0.000 0.226 227 D C 2.038 178.338 176.300 -0.000 0.000 1.020 227 D CA 0.770 54.769 54.000 -0.003 0.000 0.892 227 D CB -0.271 40.536 40.800 0.012 0.000 0.900 227 D HN 0.633 nan 8.370 nan 0.000 0.531 228 R N -0.058 120.432 120.500 -0.017 0.000 2.189 228 R HA 0.072 4.412 4.340 0.000 0.000 0.223 228 R C 0.245 176.519 176.300 -0.043 0.000 1.092 228 R CA 0.367 56.455 56.100 -0.019 0.000 0.989 228 R CB 0.135 30.416 30.300 -0.032 0.000 0.876 228 R HN 0.114 nan 8.270 nan 0.000 0.457 229 V N 3.103 122.987 119.914 -0.050 0.000 2.432 229 V HA 0.092 4.212 4.120 0.000 0.000 0.271 229 V C -0.035 176.030 176.094 -0.047 0.000 1.046 229 V CA -0.267 61.998 62.300 -0.058 0.000 0.945 229 V CB 1.230 33.021 31.823 -0.054 0.000 0.992 229 V HN 0.052 nan 8.190 nan 0.000 0.471 230 K N 6.558 126.915 120.400 -0.071 0.000 2.334 230 K HA 0.529 4.849 4.320 0.000 0.000 0.265 230 K C -0.665 175.899 176.600 -0.060 0.000 1.039 230 K CA -0.312 55.943 56.287 -0.052 0.000 0.920 230 K CB 1.754 34.210 32.500 -0.073 0.000 1.160 230 K HN 0.503 nan 8.250 nan 0.000 0.451 231 L N 1.610 122.810 121.223 -0.038 0.000 2.418 231 L HA 0.168 4.508 4.340 0.000 0.000 0.265 231 L C 0.731 177.575 176.870 -0.043 0.000 1.143 231 L CA -0.195 54.618 54.840 -0.044 0.000 0.809 231 L CB 0.219 42.262 42.059 -0.026 0.000 1.124 231 L HN 0.689 nan 8.230 nan 0.000 0.456 232 E N 0.596 120.757 120.200 -0.066 0.000 2.389 232 E HA -0.231 4.119 4.350 0.000 0.000 0.243 232 E C -0.489 176.072 176.600 -0.064 0.000 1.154 232 E CA 0.293 56.653 56.400 -0.067 0.000 0.723 232 E CB -0.858 28.824 29.700 -0.030 0.000 1.261 232 E HN 0.385 nan 8.360 nan 0.000 0.390 233 R N 0.192 120.637 120.500 -0.092 0.000 2.724 233 R HA 0.246 4.586 4.340 0.000 0.000 0.284 233 R C -2.700 173.525 176.300 -0.125 0.000 1.481 233 R CA -1.927 54.127 56.100 -0.077 0.000 1.652 233 R CB 0.608 30.869 30.300 -0.064 0.000 1.175 233 R HN -0.010 nan 8.270 nan 0.000 0.613 234 P HA 0.010 nan 4.420 nan 0.000 0.271 234 P C -0.323 176.940 177.300 -0.063 0.000 1.226 234 P CA -0.151 62.845 63.100 -0.173 0.000 0.765 234 P CB 0.929 32.541 31.700 -0.147 0.000 0.835 235 V N 5.549 125.435 119.914 -0.046 0.000 2.555 235 V HA 0.069 4.189 4.120 0.000 0.000 0.286 235 V C 1.691 177.800 176.094 0.025 0.000 1.044 235 V CA 0.381 62.675 62.300 -0.010 0.000 1.026 235 V CB 0.382 32.190 31.823 -0.026 0.000 0.981 235 V HN 0.531 nan 8.190 nan 0.000 0.480 236 I N 1.861 122.458 120.570 0.045 0.000 4.323 236 I HA 0.446 4.616 4.170 0.000 0.000 0.328 236 I C 0.003 176.209 176.117 0.147 0.000 1.310 236 I CA 0.141 61.496 61.300 0.091 0.000 1.186 236 I CB 0.590 38.622 38.000 0.052 0.000 1.130 236 I HN 0.497 nan 8.210 nan 0.000 0.411 237 Y N 1.781 122.026 120.300 -0.093 0.000 2.436 237 Y HA 0.677 5.227 4.550 0.000 0.000 0.327 237 Y C -1.908 173.910 175.900 -0.137 0.000 1.138 237 Y CA -1.620 56.407 58.100 -0.121 0.000 1.042 237 Y CB 1.597 40.018 38.460 -0.065 0.000 1.302 237 Y HN -0.015 nan 8.280 nan 0.000 0.439 238 I N 5.782 125.951 120.570 -0.668 0.000 2.447 238 I HA 0.308 4.478 4.170 0.000 0.000 0.287 238 I C -1.375 174.365 176.117 -0.627 0.000 1.023 238 I CA -0.684 60.306 61.300 -0.517 0.000 1.083 238 I CB 1.854 39.700 38.000 -0.258 0.000 1.245 238 I HN 0.518 nan 8.210 nan 0.000 0.434 239 D N 6.042 126.129 120.400 -0.521 0.000 2.425 239 D HA 0.277 4.917 4.640 0.000 0.000 0.240 239 D C -0.262 175.961 176.300 -0.128 0.000 1.080 239 D CA -0.217 53.567 54.000 -0.361 0.000 0.836 239 D CB 1.575 42.179 40.800 -0.325 0.000 1.125 239 D HN 0.502 nan 8.370 nan 0.000 0.525 240 Q N 1.721 121.487 119.800 -0.056 0.000 2.172 240 Q HA 0.077 4.417 4.340 0.000 0.000 0.217 240 Q C 1.186 177.181 176.000 -0.008 0.000 0.832 240 Q CA 0.008 55.797 55.803 -0.023 0.000 1.010 240 Q CB 0.788 29.526 28.738 0.001 0.000 1.133 240 Q HN 0.563 nan 8.270 nan 0.000 0.489 241 T N -2.463 112.091 114.554 -0.000 0.000 3.085 241 T HA 0.099 4.449 4.350 0.000 0.000 0.263 241 T C 0.924 175.629 174.700 0.008 0.000 1.127 241 T CA 0.256 62.364 62.100 0.014 0.000 1.103 241 T CB 0.267 69.154 68.868 0.032 0.000 0.921 241 T HN 0.072 nan 8.240 nan 0.000 0.510 242 R N 0.113 120.612 120.500 -0.001 0.000 2.944 242 R HA 0.488 4.828 4.340 0.000 0.000 0.233 242 R C 1.349 177.638 176.300 -0.018 0.000 1.346 242 R CA -0.828 55.270 56.100 -0.004 0.000 1.082 242 R CB 0.826 31.127 30.300 0.001 0.000 1.434 242 R HN 0.053 nan 8.270 nan 0.000 0.510 243 E N 0.635 120.823 120.200 -0.020 0.000 2.085 243 E HA -0.128 4.222 4.350 0.000 0.000 0.194 243 E C -0.264 176.304 176.600 -0.054 0.000 0.994 243 E CA 1.162 57.542 56.400 -0.033 0.000 0.801 243 E CB 0.191 29.875 29.700 -0.025 0.000 0.743 243 E HN 0.278 nan 8.360 nan 0.000 0.453 244 N N 0.094 118.766 118.700 -0.046 0.000 2.405 244 N HA 0.168 4.908 4.740 0.000 0.000 0.299 244 N C -0.896 174.585 175.510 -0.048 0.000 1.075 244 N CA -0.361 52.653 53.050 -0.059 0.000 0.884 244 N CB 2.072 40.535 38.487 -0.039 0.000 1.194 244 N HN -0.177 nan 8.380 nan 0.000 0.491 245 V N 2.163 122.041 119.914 -0.059 0.000 2.637 245 V HA 0.148 4.268 4.120 0.000 0.000 0.296 245 V C 0.507 176.589 176.094 -0.021 0.000 1.046 245 V CA -0.208 62.066 62.300 -0.043 0.000 1.066 245 V CB 0.147 31.948 31.823 -0.038 0.000 0.968 245 V HN 0.368 nan 8.190 nan 0.000 0.483 246 L N 5.521 126.724 121.223 -0.033 0.000 2.296 246 L HA 0.571 4.911 4.340 0.000 0.000 0.286 246 L C -0.599 176.254 176.870 -0.029 0.000 1.023 246 L CA -0.545 54.291 54.840 -0.007 0.000 0.812 246 L CB 1.782 43.848 42.059 0.011 0.000 1.223 246 L HN 0.372 nan 8.230 nan 0.000 0.421 247 V N 2.862 122.805 119.914 0.048 0.000 2.409 247 V HA 0.347 4.467 4.120 0.000 0.000 0.291 247 V C -0.187 175.999 176.094 0.152 0.000 1.020 247 V CA -0.622 61.712 62.300 0.056 0.000 0.848 247 V CB 1.734 33.592 31.823 0.058 0.000 0.990 247 V HN 0.726 nan 8.190 nan 0.000 0.430 248 E N 2.908 123.196 120.200 0.145 0.000 2.191 248 E HA 0.646 4.996 4.350 0.000 0.000 0.274 248 E C -0.277 176.396 176.600 0.123 0.000 0.948 248 E CA -0.468 56.037 56.400 0.174 0.000 0.802 248 E CB 1.823 31.657 29.700 0.223 0.000 1.137 248 E HN 0.837 nan 8.360 nan 0.000 0.397 249 T N 0.926 115.545 114.554 0.108 0.000 2.952 249 T HA 0.206 4.556 4.350 0.000 0.000 0.286 249 T C 0.914 175.582 174.700 -0.053 0.000 1.024 249 T CA -0.848 61.277 62.100 0.042 0.000 1.029 249 T CB 1.148 70.064 68.868 0.079 0.000 1.094 249 T HN 0.430 nan 8.240 nan 0.000 0.515 250 L N 1.360 122.530 121.223 -0.089 0.000 2.083 250 L HA 0.008 4.348 4.340 0.000 0.000 0.209 250 L C 1.954 178.583 176.870 -0.401 0.000 1.083 250 L CA 1.791 56.522 54.840 -0.182 0.000 0.752 250 L CB -0.966 41.042 42.059 -0.085 0.000 0.899 250 L HN 0.892 nan 8.230 nan 0.000 0.433 251 N N -0.901 117.655 118.700 -0.239 0.000 2.471 251 N HA -0.142 4.598 4.740 0.000 0.000 0.205 251 N C -0.461 174.998 175.510 -0.084 0.000 1.251 251 N CA 0.418 53.360 53.050 -0.180 0.000 0.843 251 N CB -0.962 37.517 38.487 -0.013 0.000 1.044 251 N HN 0.625 nan 8.380 nan 0.000 0.461 252 H N -1.503 117.582 119.070 0.024 0.000 2.880 252 H HA -0.120 4.436 4.556 0.000 0.000 0.304 252 H C -0.910 174.420 175.328 0.003 0.000 1.259 252 H CA 0.861 56.914 56.048 0.009 0.000 1.153 252 H CB -2.106 27.653 29.762 -0.006 0.000 1.395 252 H HN 0.526 nan 8.280 nan 0.000 0.420 253 E N 0.083 120.329 120.200 0.077 0.000 2.244 253 E HA 0.581 4.931 4.350 0.000 0.000 0.266 253 E C -0.314 176.276 176.600 -0.017 0.000 0.914 253 E CA -1.334 55.069 56.400 0.005 0.000 0.794 253 E CB 1.919 31.644 29.700 0.041 0.000 1.210 253 E HN 0.097 nan 8.360 nan 0.000 0.414 254 M N 2.387 121.877 119.600 -0.184 0.000 2.311 254 M HA 0.375 4.855 4.480 0.000 0.000 0.325 254 M C -2.062 174.026 176.300 -0.353 0.000 1.061 254 M CA -0.431 54.799 55.300 -0.118 0.000 0.957 254 M CB 0.939 33.509 32.600 -0.049 0.000 1.646 254 M HN 0.408 nan 8.290 nan 0.000 0.434 255 Y N 1.786 122.095 120.300 0.014 0.000 2.393 255 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 255 Y C -0.384 175.517 175.900 0.002 0.000 0.988 255 Y CA -0.653 57.452 58.100 0.007 0.000 1.078 255 Y CB 1.713 40.175 38.460 0.003 0.000 1.203 255 Y HN 0.589 nan 8.280 nan 0.000 0.453 256 E N 1.938 122.209 120.200 0.117 0.000 2.187 256 E HA 0.837 5.187 4.350 0.000 0.000 0.268 256 E C -1.426 175.212 176.600 0.063 0.000 0.896 256 E CA -0.679 55.758 56.400 0.061 0.000 0.766 256 E CB 1.232 30.945 29.700 0.021 0.000 1.142 256 E HN 0.773 nan 8.360 nan 0.000 0.408 257 A N 3.564 126.403 122.820 0.033 0.000 2.594 257 A HA 0.359 4.679 4.320 0.000 0.000 0.291 257 A C -0.082 177.474 177.584 -0.047 0.000 1.105 257 A CA -0.650 51.400 52.037 0.021 0.000 0.694 257 A CB 1.495 20.526 19.000 0.052 0.000 1.291 257 A HN 0.686 nan 8.150 nan 0.000 0.410 258 K N -0.801 119.554 120.400 -0.076 0.000 2.116 258 K HA 0.109 4.429 4.320 0.000 0.000 0.203 258 K C -0.682 175.569 176.600 -0.583 0.000 1.052 258 K CA 1.471 57.574 56.287 -0.307 0.000 0.952 258 K CB -0.056 32.297 32.500 -0.245 0.000 0.729 258 K HN 0.604 nan 8.250 nan 0.000 0.446 259 Y N -1.263 119.062 120.300 0.041 0.000 2.615 259 Y HA 0.392 4.942 4.550 0.000 0.000 0.341 259 Y C -0.680 175.249 175.900 0.048 0.000 1.089 259 Y CA -1.311 56.832 58.100 0.071 0.000 1.049 259 Y CB 1.833 40.339 38.460 0.076 0.000 1.296 259 Y HN -0.426 nan 8.280 nan 0.000 0.470 260 V N 3.064 123.118 119.914 0.232 0.000 2.656 260 V HA 0.482 4.602 4.120 0.000 0.000 0.307 260 V C -0.664 175.477 176.094 0.078 0.000 1.051 260 V CA -0.855 61.507 62.300 0.104 0.000 0.893 260 V CB 2.113 33.961 31.823 0.041 0.000 0.999 260 V HN 0.543 nan 8.190 nan 0.000 0.426 261 I N 2.845 123.433 120.570 0.030 0.000 2.339 261 I HA 0.329 4.499 4.170 0.000 0.000 0.290 261 I C 0.317 176.422 176.117 -0.019 0.000 0.994 261 I CA -0.141 61.156 61.300 -0.004 0.000 1.191 261 I CB 1.867 39.873 38.000 0.010 0.000 1.343 261 I HN 0.602 nan 8.210 nan 0.000 0.458 262 S N 5.501 121.159 115.700 -0.071 0.000 2.400 262 S HA 0.498 4.968 4.470 0.000 0.000 0.295 262 S C 0.447 175.132 174.600 0.142 0.000 1.113 262 S CA -0.477 57.758 58.200 0.058 0.000 1.064 262 S CB 0.447 63.728 63.200 0.134 0.000 0.990 262 S HN 0.711 nan 8.310 nan 0.000 0.502 263 A N 6.047 128.936 122.820 0.115 0.000 2.965 263 A HA 0.474 4.794 4.320 0.000 0.000 0.304 263 A C 0.291 177.953 177.584 0.129 0.000 1.214 263 A CA -0.701 51.410 52.037 0.122 0.000 0.977 263 A CB -0.552 18.496 19.000 0.079 0.000 1.127 263 A HN 0.911 nan 8.150 nan 0.000 0.572 264 I N -3.983 116.683 120.570 0.159 0.000 2.797 264 I HA 0.675 4.845 4.170 0.000 0.000 0.307 264 I C -2.940 173.271 176.117 0.158 0.000 1.033 264 I CA -3.122 58.268 61.300 0.150 0.000 1.071 264 I CB 1.629 39.719 38.000 0.150 0.000 1.255 264 I HN -0.154 nan 8.210 nan 0.000 0.445 265 P HA 0.108 nan 4.420 nan 0.000 0.263 265 P C -2.162 175.189 177.300 0.085 0.000 1.175 265 P CA -0.553 62.613 63.100 0.110 0.000 0.761 265 P CB -0.026 31.726 31.700 0.086 0.000 0.794 266 P HA -0.235 nan 4.420 nan 0.000 0.216 266 P C 1.624 178.904 177.300 -0.033 0.000 1.157 266 P CA 1.907 65.008 63.100 0.001 0.000 0.880 266 P CB -0.283 31.385 31.700 -0.054 0.000 0.791 267 T N -1.365 113.144 114.554 -0.076 0.000 2.881 267 T HA -0.079 4.271 4.350 0.000 0.000 0.270 267 T C 1.531 176.219 174.700 -0.020 0.000 1.068 267 T CA 0.765 62.811 62.100 -0.090 0.000 1.131 267 T CB -0.826 67.954 68.868 -0.145 0.000 0.871 267 T HN -0.036 nan 8.240 nan 0.000 0.479 268 L N 0.357 121.598 121.223 0.029 0.000 2.465 268 L HA 0.122 4.462 4.340 0.000 0.000 0.224 268 L C 2.815 179.756 176.870 0.119 0.000 1.145 268 L CA 0.705 55.591 54.840 0.076 0.000 0.834 268 L CB -0.728 41.401 42.059 0.117 0.000 0.944 268 L HN 0.352 nan 8.230 nan 0.000 0.451 269 G N -0.086 108.796 108.800 0.137 0.000 2.479 269 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 269 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 269 G C 1.594 176.636 174.900 0.237 0.000 1.115 269 G CA 0.298 45.540 45.100 0.237 0.000 0.757 269 G HN 0.156 nan 8.290 nan 0.000 0.560 270 M N 0.408 120.073 119.600 0.108 0.000 2.358 270 M HA 0.002 4.482 4.480 0.000 0.000 0.264 270 M C 2.057 178.369 176.300 0.019 0.000 1.064 270 M CA 0.986 56.317 55.300 0.051 0.000 1.093 270 M CB -0.494 32.098 32.600 -0.013 0.000 1.401 270 M HN 0.242 nan 8.290 nan 0.000 0.440 271 K N 0.056 120.490 120.400 0.056 0.000 2.525 271 K HA 0.161 4.481 4.320 0.000 0.000 0.192 271 K C 0.372 177.012 176.600 0.067 0.000 1.029 271 K CA 0.422 56.747 56.287 0.064 0.000 1.029 271 K CB 0.170 32.742 32.500 0.120 0.000 0.814 271 K HN 0.325 nan 8.250 nan 0.000 0.503 272 I N 1.250 121.823 120.570 0.005 0.000 2.404 272 I HA 0.131 4.301 4.170 0.000 0.000 0.293 272 I C 0.134 176.088 176.117 -0.272 0.000 0.992 272 I CA -0.765 60.443 61.300 -0.153 0.000 1.149 272 I CB 1.345 39.104 38.000 -0.401 0.000 1.315 272 I HN 0.042 nan 8.210 nan 0.000 0.446 273 H N 6.042 125.004 119.070 -0.180 0.000 2.527 273 H HA 0.342 4.898 4.556 0.000 0.000 0.321 273 H C -1.104 174.133 175.328 -0.152 0.000 1.087 273 H CA -0.171 55.873 56.048 -0.007 0.000 1.337 273 H CB 1.136 30.981 29.762 0.138 0.000 1.440 273 H HN 0.321 nan 8.280 nan 0.000 0.490 274 F N 1.914 121.976 119.950 0.187 0.000 2.443 274 F HA 0.169 4.696 4.527 0.000 0.000 0.335 274 F C 0.596 176.450 175.800 0.089 0.000 1.104 274 F CA -0.735 57.307 58.000 0.070 0.000 1.013 274 F CB 1.355 40.378 39.000 0.038 0.000 1.136 274 F HN 0.469 nan 8.300 nan 0.000 0.470 275 N N 4.370 123.164 118.700 0.158 0.000 2.461 275 N HA 0.416 5.156 4.740 0.000 0.000 0.284 275 N C -3.036 172.520 175.510 0.077 0.000 1.049 275 N CA -2.344 50.787 53.050 0.135 0.000 0.889 275 N CB 2.135 40.726 38.487 0.173 0.000 1.365 275 N HN 0.075 nan 8.380 nan 0.000 0.499 276 P HA 0.314 nan 4.420 nan 0.000 0.273 276 P C -2.655 174.721 177.300 0.126 0.000 1.250 276 P CA -1.001 62.157 63.100 0.097 0.000 0.793 276 P CB -0.347 31.389 31.700 0.060 0.000 1.011 277 P HA 0.086 nan 4.420 nan 0.000 0.268 277 P C 0.106 177.421 177.300 0.026 0.000 1.208 277 P CA 0.231 63.394 63.100 0.105 0.000 0.777 277 P CB 0.171 31.914 31.700 0.072 0.000 0.875 278 L N 3.341 124.530 121.223 -0.056 0.000 2.499 278 L HA 0.116 4.456 4.340 0.000 0.000 0.281 278 L C -1.636 175.181 176.870 -0.088 0.000 1.234 278 L CA -1.510 53.228 54.840 -0.170 0.000 0.839 278 L CB -0.762 41.106 42.059 -0.319 0.000 1.104 278 L HN 0.306 nan 8.230 nan 0.000 0.500 279 P HA -0.050 nan 4.420 nan 0.000 0.268 279 P C 0.651 177.920 177.300 -0.052 0.000 1.208 279 P CA -0.234 62.834 63.100 -0.054 0.000 0.777 279 P CB 0.456 32.124 31.700 -0.054 0.000 0.875 280 M N 1.750 121.332 119.600 -0.030 0.000 2.089 280 M HA -0.236 4.244 4.480 0.000 0.000 0.257 280 M C 1.196 177.503 176.300 0.012 0.000 1.071 280 M CA 2.329 57.622 55.300 -0.011 0.000 1.096 280 M CB -0.370 32.226 32.600 -0.006 0.000 1.330 280 M HN 0.169 nan 8.290 nan 0.000 0.403 281 M N -0.311 119.292 119.600 0.004 0.000 2.099 281 M HA -0.150 4.330 4.480 0.000 0.000 0.262 281 M C 2.328 178.668 176.300 0.066 0.000 1.067 281 M CA 1.805 57.146 55.300 0.067 0.000 1.124 281 M CB -1.473 31.112 32.600 -0.026 0.000 1.353 281 M HN 0.437 nan 8.290 nan 0.000 0.410 282 R N 0.364 120.833 120.500 -0.052 0.000 2.092 282 R HA -0.172 4.168 4.340 0.000 0.000 0.231 282 R C 2.007 178.221 176.300 -0.144 0.000 1.119 282 R CA 1.724 57.744 56.100 -0.133 0.000 0.970 282 R CB -0.225 29.945 30.300 -0.217 0.000 0.864 282 R HN 0.340 nan 8.270 nan 0.000 0.440 283 N N 0.489 119.121 118.700 -0.113 0.000 2.061 283 N HA -0.226 4.514 4.740 0.000 0.000 0.193 283 N C 1.601 177.045 175.510 -0.110 0.000 1.030 283 N CA 1.939 54.929 53.050 -0.101 0.000 0.856 283 N CB 0.001 38.453 38.487 -0.059 0.000 1.023 283 N HN 0.348 nan 8.380 nan 0.000 0.424 284 Q N -1.045 118.697 119.800 -0.096 0.000 2.137 284 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 284 Q C 1.990 177.735 176.000 -0.425 0.000 0.960 284 Q CA 0.674 56.365 55.803 -0.188 0.000 0.847 284 Q CB -0.141 28.558 28.738 -0.065 0.000 0.915 284 Q HN 0.494 nan 8.270 nan 0.000 0.448 285 M N 1.695 121.043 119.600 -0.419 0.000 2.106 285 M HA -0.173 4.307 4.480 0.000 0.000 0.259 285 M C 2.015 178.082 176.300 -0.389 0.000 1.068 285 M CA 1.675 56.673 55.300 -0.503 0.000 1.100 285 M CB -0.498 31.983 32.600 -0.197 0.000 1.351 285 M HN 0.308 nan 8.290 nan 0.000 0.404 286 I N -1.615 118.790 120.570 -0.275 0.000 3.334 286 I HA -0.076 4.094 4.170 0.000 0.000 0.282 286 I C 1.491 177.475 176.117 -0.220 0.000 1.313 286 I CA 1.402 62.569 61.300 -0.222 0.000 1.396 286 I CB -1.007 36.907 38.000 -0.143 0.000 1.054 286 I HN 0.323 nan 8.210 nan 0.000 0.495 287 T N -2.494 111.908 114.554 -0.253 0.000 3.069 287 T HA 0.290 4.640 4.350 0.000 0.000 0.252 287 T C 1.469 176.001 174.700 -0.281 0.000 1.053 287 T CA -0.230 61.734 62.100 -0.227 0.000 0.964 287 T CB -0.029 68.729 68.868 -0.183 0.000 1.005 287 T HN 0.417 nan 8.240 nan 0.000 0.532 288 R N 0.893 121.166 120.500 -0.378 0.000 2.508 288 R HA 0.321 4.661 4.340 0.000 0.000 0.300 288 R C -0.092 175.892 176.300 -0.527 0.000 0.970 288 R CA 0.017 55.865 56.100 -0.420 0.000 1.102 288 R CB 1.387 31.382 30.300 -0.509 0.000 1.246 288 R HN 0.430 nan 8.270 nan 0.000 0.539 289 V N -0.689 118.889 119.914 -0.560 0.000 2.383 289 V HA 0.465 4.585 4.120 0.000 0.000 0.261 289 V C -2.695 173.029 176.094 -0.616 0.000 0.987 289 V CA -2.336 59.513 62.300 -0.753 0.000 0.853 289 V CB 0.698 32.029 31.823 -0.821 0.000 1.095 289 V HN -0.113 nan 8.190 nan 0.000 0.461 290 P HA 0.475 nan 4.420 nan 0.000 0.276 290 P C -0.598 176.363 177.300 -0.566 0.000 1.252 290 P CA -0.299 62.456 63.100 -0.575 0.000 0.802 290 P CB 1.847 33.191 31.700 -0.593 0.000 1.035 291 L N 0.451 121.527 121.223 -0.245 0.000 2.375 291 L HA 0.572 4.912 4.340 0.000 0.000 0.268 291 L C 1.504 178.423 176.870 0.082 0.000 1.058 291 L CA -0.097 54.700 54.840 -0.072 0.000 0.803 291 L CB 0.385 42.439 42.059 -0.008 0.000 1.212 291 L HN 0.478 nan 8.230 nan 0.000 0.451 292 G N -0.177 108.707 108.800 0.140 0.000 2.611 292 G HA2 0.440 4.400 3.960 0.000 0.000 0.273 292 G HA3 0.440 4.400 3.960 0.000 0.000 0.273 292 G C -0.830 174.076 174.900 0.010 0.000 1.305 292 G CA -0.366 44.789 45.100 0.092 0.000 1.010 292 G HN 0.496 nan 8.290 nan 0.000 0.509 293 S N -1.419 114.255 115.700 -0.043 0.000 2.561 293 S HA 0.592 5.062 4.470 0.000 0.000 0.303 293 S C -1.070 173.508 174.600 -0.036 0.000 1.110 293 S CA -0.502 57.696 58.200 -0.003 0.000 1.034 293 S CB 1.696 64.908 63.200 0.021 0.000 1.010 293 S HN 0.823 nan 8.310 nan 0.000 0.482 294 V N 4.756 124.698 119.914 0.046 0.000 3.000 294 V HA 0.569 4.689 4.120 0.000 0.000 0.300 294 V C -1.952 174.291 176.094 0.248 0.000 1.251 294 V CA -0.746 61.608 62.300 0.091 0.000 0.972 294 V CB 1.784 33.581 31.823 -0.043 0.000 1.065 294 V HN 0.883 nan 8.190 nan 0.000 0.431 295 I N 5.282 126.013 120.570 0.268 0.000 2.362 295 I HA 0.515 4.685 4.170 0.000 0.000 0.289 295 I C -0.211 176.153 176.117 0.411 0.000 0.994 295 I CA -0.612 60.868 61.300 0.301 0.000 1.158 295 I CB 1.693 39.813 38.000 0.199 0.000 1.315 295 I HN 0.523 nan 8.210 nan 0.000 0.451 296 K N 6.014 126.694 120.400 0.466 0.000 2.234 296 K HA 0.562 4.882 4.320 0.000 0.000 0.277 296 K C -1.422 175.309 176.600 0.217 0.000 1.038 296 K CA -0.301 56.247 56.287 0.435 0.000 0.888 296 K CB 0.886 33.712 32.500 0.544 0.000 1.091 296 K HN 0.695 nan 8.250 nan 0.000 0.467 297 C N 5.395 124.780 119.300 0.141 0.000 2.441 297 C HA 0.570 5.030 4.460 0.000 0.000 0.318 297 C C -0.831 174.203 174.990 0.074 0.000 1.222 297 C CA -1.074 58.011 59.018 0.112 0.000 1.474 297 C CB 0.050 27.965 27.740 0.292 0.000 2.125 297 C HN 0.736 nan 8.230 nan 0.000 0.479 298 I N 3.104 123.670 120.570 -0.008 0.000 2.439 298 I HA 0.407 4.577 4.170 0.000 0.000 0.285 298 I C -0.287 175.845 176.117 0.025 0.000 1.021 298 I CA -0.118 61.143 61.300 -0.065 0.000 1.091 298 I CB 1.430 39.345 38.000 -0.142 0.000 1.242 298 I HN 0.349 nan 8.210 nan 0.000 0.439 299 V N 6.798 126.734 119.914 0.037 0.000 2.370 299 V HA 0.375 4.495 4.120 0.000 0.000 0.279 299 V C -0.608 175.336 176.094 -0.249 0.000 1.029 299 V CA -0.679 61.660 62.300 0.066 0.000 0.870 299 V CB 0.742 32.648 31.823 0.138 0.000 0.984 299 V HN 0.403 nan 8.190 nan 0.000 0.451 300 Y N 4.232 124.486 120.300 -0.076 0.000 2.334 300 Y HA 0.655 5.205 4.550 0.000 0.000 0.328 300 Y C -0.210 175.557 175.900 -0.223 0.000 1.130 300 Y CA -0.378 57.721 58.100 -0.001 0.000 1.163 300 Y CB 1.274 39.830 38.460 0.160 0.000 1.207 300 Y HN 0.530 nan 8.280 nan 0.000 0.471 301 Y N -0.066 120.486 120.300 0.420 0.000 2.605 301 Y HA 0.292 4.842 4.550 0.000 0.000 0.343 301 Y C 1.167 177.213 175.900 0.244 0.000 1.036 301 Y CA -1.374 56.943 58.100 0.361 0.000 1.065 301 Y CB 1.831 40.602 38.460 0.518 0.000 1.288 301 Y HN 0.494 nan 8.280 nan 0.000 0.481 302 K N 0.358 120.975 120.400 0.361 0.000 2.097 302 K HA -0.066 4.254 4.320 0.000 0.000 0.206 302 K C -0.564 176.109 176.600 0.121 0.000 1.049 302 K CA 1.663 58.057 56.287 0.179 0.000 0.933 302 K CB 0.202 32.777 32.500 0.125 0.000 0.717 302 K HN 0.733 nan 8.250 nan 0.000 0.442 303 E N -0.814 119.474 120.200 0.148 0.000 2.408 303 E HA 0.201 4.551 4.350 0.000 0.000 0.275 303 E C -2.678 173.797 176.600 -0.208 0.000 0.935 303 E CA -2.264 54.129 56.400 -0.013 0.000 0.775 303 E CB 2.247 31.928 29.700 -0.031 0.000 1.277 303 E HN -0.058 nan 8.360 nan 0.000 0.455 304 P HA 0.033 nan 4.420 nan 0.000 0.230 304 P C 0.286 176.665 177.300 -1.535 0.000 1.791 304 P CA -0.024 62.148 63.100 -1.546 0.000 1.020 304 P CB -0.947 30.141 31.700 -1.019 0.000 1.977 305 F N 0.004 119.413 119.950 -0.903 0.000 2.250 305 F HA -0.139 4.388 4.527 0.000 0.000 0.301 305 F C 1.738 177.376 175.800 -0.270 0.000 1.077 305 F CA 0.068 57.818 58.000 -0.416 0.000 1.348 305 F CB -1.767 37.114 39.000 -0.198 0.000 1.040 305 F HN 0.130 nan 8.300 nan 0.000 0.509 306 W N 1.370 122.316 121.300 -0.589 0.000 2.374 306 W HA 0.007 4.667 4.660 0.000 0.000 0.288 306 W C 2.050 178.510 176.519 -0.099 0.000 1.218 306 W CA 0.956 58.154 57.345 -0.246 0.000 1.245 306 W CB -1.140 28.107 29.460 -0.355 0.000 1.126 306 W HN -0.129 nan 8.180 nan 0.000 0.545 307 R N 1.225 121.506 120.500 -0.365 0.000 2.120 307 R HA -0.088 4.252 4.340 0.000 0.000 0.234 307 R C 2.042 178.257 176.300 -0.142 0.000 1.123 307 R CA 1.749 57.736 56.100 -0.190 0.000 0.975 307 R CB -0.463 29.666 30.300 -0.286 0.000 0.866 307 R HN 0.290 nan 8.270 nan 0.000 0.446 308 K N 0.720 121.031 120.400 -0.148 0.000 2.209 308 K HA -0.109 4.211 4.320 0.000 0.000 0.204 308 K C 1.327 177.861 176.600 -0.111 0.000 1.048 308 K CA 1.028 57.255 56.287 -0.100 0.000 0.940 308 K CB 0.073 32.535 32.500 -0.062 0.000 0.729 308 K HN 0.141 nan 8.250 nan 0.000 0.451 309 K N 0.798 121.107 120.400 -0.151 0.000 2.410 309 K HA -0.019 4.301 4.320 0.000 0.000 0.200 309 K C -0.491 175.784 176.600 -0.541 0.000 1.023 309 K CA 0.082 56.173 56.287 -0.326 0.000 1.149 309 K CB 0.355 32.635 32.500 -0.367 0.000 0.859 309 K HN 0.009 nan 8.250 nan 0.000 0.514 310 D N 0.387 120.613 120.400 -0.290 0.000 2.800 310 D HA -0.210 4.430 4.640 0.000 0.000 0.232 310 D C -1.398 174.823 176.300 -0.131 0.000 1.137 310 D CA 0.894 54.782 54.000 -0.187 0.000 0.718 310 D CB -1.470 39.240 40.800 -0.150 0.000 1.084 310 D HN 0.345 nan 8.370 nan 0.000 0.432 311 Y N -0.854 119.479 120.300 0.054 0.000 2.352 311 Y HA 0.319 4.869 4.550 0.000 0.000 0.339 311 Y C 2.024 177.994 175.900 0.116 0.000 0.992 311 Y CA -0.951 57.181 58.100 0.053 0.000 1.100 311 Y CB 1.287 39.786 38.460 0.066 0.000 1.192 311 Y HN 0.250 nan 8.280 nan 0.000 0.458 312 C N -0.968 118.444 119.300 0.186 0.000 2.495 312 C HA 0.444 4.904 4.460 0.000 0.000 0.275 312 C C 1.721 176.765 174.990 0.090 0.000 1.392 312 C CA 0.619 59.718 59.018 0.135 0.000 1.766 312 C CB -0.906 26.835 27.740 0.001 0.000 1.933 312 C HN 1.223 nan 8.230 nan 0.000 0.519 313 G N -0.346 108.344 108.800 -0.182 0.000 2.255 313 G HA2 -0.119 3.841 3.960 0.000 0.000 0.196 313 G HA3 -0.119 3.841 3.960 0.000 0.000 0.196 313 G C 0.028 174.579 174.900 -0.583 0.000 0.998 313 G CA 0.159 44.832 45.100 -0.711 0.000 0.656 313 G HN 0.547 nan 8.290 nan 0.000 0.490 314 T N 2.320 116.631 114.554 -0.406 0.000 2.814 314 T HA 0.627 4.977 4.350 0.000 0.000 0.297 314 T C 0.262 174.749 174.700 -0.356 0.000 0.956 314 T CA 0.601 62.440 62.100 -0.436 0.000 1.123 314 T CB 0.849 69.506 68.868 -0.351 0.000 0.902 314 T HN 0.275 nan 8.240 nan 0.000 0.528 315 M N 4.111 123.487 119.600 -0.372 0.000 2.263 315 M HA 0.473 4.953 4.480 0.000 0.000 0.295 315 M C -0.900 175.413 176.300 0.022 0.000 1.028 315 M CA -0.533 54.677 55.300 -0.151 0.000 0.921 315 M CB 2.116 34.596 32.600 -0.201 0.000 1.601 315 M HN 0.417 nan 8.290 nan 0.000 0.440 316 I N 4.940 125.690 120.570 0.301 0.000 2.328 316 I HA 0.432 4.602 4.170 0.000 0.000 0.287 316 I C -0.784 175.644 176.117 0.517 0.000 1.012 316 I CA -0.327 61.284 61.300 0.518 0.000 1.195 316 I CB 0.800 39.184 38.000 0.639 0.000 1.350 316 I HN 0.607 nan 8.210 nan 0.000 0.464 317 I N 5.261 126.082 120.570 0.419 0.000 2.390 317 I HA 0.288 4.458 4.170 0.000 0.000 0.283 317 I C -0.368 175.944 176.117 0.325 0.000 1.016 317 I CA -0.574 60.937 61.300 0.350 0.000 1.151 317 I CB 1.197 39.340 38.000 0.237 0.000 1.293 317 I HN 0.425 nan 8.210 nan 0.000 0.458 318 D N 4.488 125.073 120.400 0.308 0.000 2.313 318 D HA 0.633 5.273 4.640 0.000 0.000 0.247 318 D C 0.304 176.722 176.300 0.197 0.000 1.094 318 D CA 0.655 54.800 54.000 0.242 0.000 0.925 318 D CB 1.780 42.694 40.800 0.190 0.000 1.188 318 D HN 0.823 nan 8.370 nan 0.000 0.430 319 G N 1.676 110.572 108.800 0.160 0.000 2.674 319 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 319 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 319 G C 0.501 175.480 174.900 0.132 0.000 1.195 319 G CA -0.016 45.164 45.100 0.133 0.000 0.776 319 G HN 0.401 nan 8.290 nan 0.000 0.654 320 E N 0.387 120.658 120.200 0.119 0.000 2.153 320 E HA -0.053 4.297 4.350 0.000 0.000 0.194 320 E C 2.148 178.815 176.600 0.111 0.000 0.988 320 E CA 2.457 58.937 56.400 0.134 0.000 0.811 320 E CB 0.019 29.792 29.700 0.122 0.000 0.746 320 E HN 0.643 nan 8.360 nan 0.000 0.466 321 E N 0.473 120.729 120.200 0.094 0.000 2.152 321 E HA 0.074 4.424 4.350 0.000 0.000 0.192 321 E C 0.412 177.050 176.600 0.063 0.000 0.983 321 E CA 0.906 57.350 56.400 0.073 0.000 0.818 321 E CB -0.393 29.348 29.700 0.069 0.000 0.758 321 E HN 0.292 nan 8.360 nan 0.000 0.467 322 A N 2.649 125.519 122.820 0.082 0.000 2.491 322 A HA 0.155 4.475 4.320 0.000 0.000 0.261 322 A C -1.375 176.244 177.584 0.058 0.000 1.101 322 A CA -1.082 50.997 52.037 0.071 0.000 0.772 322 A CB 0.131 19.197 19.000 0.110 0.000 1.043 322 A HN -0.000 nan 8.150 nan 0.000 0.501 323 P HA -0.051 nan 4.420 nan 0.000 0.218 323 P C 0.260 177.600 177.300 0.066 0.000 1.149 323 P CA 1.002 64.115 63.100 0.022 0.000 0.817 323 P CB 0.085 31.779 31.700 -0.010 0.000 0.785 324 V N 0.182 120.156 119.914 0.100 0.000 2.417 324 V HA 0.471 4.591 4.120 0.000 0.000 0.291 324 V C 1.174 177.398 176.094 0.216 0.000 1.024 324 V CA -0.110 62.300 62.300 0.184 0.000 0.861 324 V CB 1.323 33.283 31.823 0.230 0.000 0.985 324 V HN -0.018 nan 8.190 nan 0.000 0.436 325 A N 4.408 127.389 122.820 0.268 0.000 2.220 325 A HA 0.335 4.655 4.320 0.000 0.000 0.211 325 A C 0.124 177.962 177.584 0.422 0.000 1.176 325 A CA 0.520 52.742 52.037 0.309 0.000 0.834 325 A CB 0.175 19.346 19.000 0.285 0.000 0.868 325 A HN 0.757 nan 8.150 nan 0.000 0.488 326 Y N -0.153 120.291 120.300 0.240 0.000 2.442 326 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 326 Y C -0.440 175.512 175.900 0.086 0.000 1.100 326 Y CA -0.433 57.788 58.100 0.201 0.000 1.034 326 Y CB 1.509 40.146 38.460 0.295 0.000 1.285 326 Y HN 0.129 nan 8.280 nan 0.000 0.440 327 T N 3.979 118.192 114.554 -0.567 0.000 2.906 327 T HA 0.877 5.227 4.350 0.000 0.000 0.295 327 T C -1.553 172.672 174.700 -0.791 0.000 1.075 327 T CA -0.823 60.932 62.100 -0.575 0.000 1.005 327 T CB 1.840 70.372 68.868 -0.559 0.000 1.136 327 T HN 0.605 nan 8.240 nan 0.000 0.498 328 L N 1.057 121.946 121.223 -0.556 0.000 2.393 328 L HA 0.502 4.842 4.340 0.000 0.000 0.260 328 L C -0.660 175.995 176.870 -0.358 0.000 1.002 328 L CA -1.269 53.305 54.840 -0.444 0.000 0.818 328 L CB 2.202 44.068 42.059 -0.322 0.000 1.369 328 L HN 0.739 nan 8.230 nan 0.000 0.412 329 D N 0.949 121.175 120.400 -0.290 0.000 2.434 329 D HA -0.047 4.593 4.640 0.000 0.000 0.252 329 D C -0.217 176.083 176.300 -0.000 0.000 1.185 329 D CA 0.612 54.526 54.000 -0.143 0.000 0.886 329 D CB 1.138 41.979 40.800 0.069 0.000 1.148 329 D HN 0.514 nan 8.370 nan 0.000 0.483 330 D N 1.905 122.315 120.400 0.017 0.000 2.462 330 D HA 0.072 4.712 4.640 0.000 0.000 0.221 330 D C -0.342 176.033 176.300 0.125 0.000 1.173 330 D CA -0.163 53.876 54.000 0.064 0.000 0.831 330 D CB 0.366 41.143 40.800 -0.037 0.000 1.001 330 D HN 0.232 nan 8.370 nan 0.000 0.499 331 T N 1.597 116.266 114.554 0.192 0.000 2.946 331 T HA 0.008 4.358 4.350 0.000 0.000 0.311 331 T C 0.545 175.321 174.700 0.126 0.000 1.063 331 T CA -0.067 62.146 62.100 0.188 0.000 1.139 331 T CB 0.772 69.757 68.868 0.194 0.000 0.994 331 T HN -0.056 nan 8.240 nan 0.000 0.547 332 K N 3.932 124.372 120.400 0.067 0.000 2.336 332 K HA 0.071 4.391 4.320 0.000 0.000 0.262 332 K C -1.368 175.128 176.600 -0.174 0.000 0.992 332 K CA -1.811 54.419 56.287 -0.094 0.000 0.927 332 K CB 0.186 32.662 32.500 -0.040 0.000 0.956 332 K HN 0.343 nan 8.250 nan 0.000 0.495 333 P HA -0.135 nan 4.420 nan 0.000 0.219 333 P C 0.359 177.584 177.300 -0.125 0.000 1.146 333 P CA 1.357 64.251 63.100 -0.344 0.000 0.808 333 P CB 0.342 31.720 31.700 -0.537 0.000 0.779 334 E N -0.838 119.308 120.200 -0.089 0.000 2.338 334 E HA 0.095 4.445 4.350 0.000 0.000 0.197 334 E C 1.614 178.204 176.600 -0.017 0.000 1.007 334 E CA 1.168 57.551 56.400 -0.028 0.000 0.849 334 E CB -0.819 28.885 29.700 0.008 0.000 0.774 334 E HN 0.342 nan 8.360 nan 0.000 0.506 335 G N 0.483 109.275 108.800 -0.013 0.000 2.179 335 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 335 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 335 G C 0.040 174.935 174.900 -0.009 0.000 0.990 335 G CA 0.158 45.248 45.100 -0.017 0.000 0.646 335 G HN 0.353 nan 8.290 nan 0.000 0.517 336 N N -0.693 118.024 118.700 0.028 0.000 2.563 336 N HA 0.548 5.288 4.740 0.000 0.000 0.288 336 N C 0.518 176.119 175.510 0.151 0.000 1.246 336 N CA -0.933 52.114 53.050 -0.005 0.000 0.946 336 N CB 0.010 38.422 38.487 -0.126 0.000 1.213 336 N HN 0.574 nan 8.380 nan 0.000 0.578 337 Y N -2.717 117.615 120.300 0.053 0.000 3.168 337 Y HA -0.175 4.375 4.550 0.000 0.000 0.207 337 Y C 0.599 176.637 175.900 0.230 0.000 1.280 337 Y CA 0.311 58.496 58.100 0.143 0.000 1.235 337 Y CB -2.352 36.157 38.460 0.082 0.000 1.370 337 Y HN 0.757 nan 8.280 nan 0.000 0.537 338 A N 0.304 123.285 122.820 0.268 0.000 2.565 338 A HA 0.553 4.873 4.320 0.000 0.000 0.237 338 A C 0.746 178.577 177.584 0.412 0.000 1.053 338 A CA 0.638 52.846 52.037 0.285 0.000 0.755 338 A CB 0.109 19.205 19.000 0.160 0.000 0.980 338 A HN 1.512 nan 8.150 nan 0.000 0.506 339 A N 2.347 125.418 122.820 0.418 0.000 2.605 339 A HA 0.620 4.940 4.320 0.000 0.000 0.294 339 A C -1.028 176.560 177.584 0.006 0.000 1.062 339 A CA -0.531 51.563 52.037 0.095 0.000 0.682 339 A CB 0.961 19.688 19.000 -0.454 0.000 1.278 339 A HN 0.718 nan 8.150 nan 0.000 0.410 340 I N 2.572 123.040 120.570 -0.171 0.000 2.389 340 I HA 0.358 4.528 4.170 0.000 0.000 0.288 340 I C -0.179 175.782 176.117 -0.260 0.000 0.999 340 I CA -0.390 60.671 61.300 -0.397 0.000 1.129 340 I CB 1.648 39.261 38.000 -0.646 0.000 1.288 340 I HN 0.755 nan 8.210 nan 0.000 0.444 341 M N 5.713 125.152 119.600 -0.269 0.000 2.188 341 M HA 0.582 5.062 4.480 0.000 0.000 0.357 341 M C -0.292 175.849 176.300 -0.265 0.000 1.204 341 M CA -0.109 55.060 55.300 -0.217 0.000 1.095 341 M CB 1.055 33.545 32.600 -0.184 0.000 1.604 341 M HN 0.707 nan 8.290 nan 0.000 0.464 342 G N 4.570 113.274 108.800 -0.159 0.000 2.620 342 G HA2 0.680 4.640 3.960 0.000 0.000 0.301 342 G HA3 0.680 4.640 3.960 0.000 0.000 0.301 342 G C -1.941 172.919 174.900 -0.067 0.000 1.347 342 G CA -0.553 44.499 45.100 -0.081 0.000 0.971 342 G HN 0.663 nan 8.290 nan 0.000 0.488 343 F N 0.674 120.769 119.950 0.243 0.000 2.436 343 F HA 0.489 5.016 4.527 0.000 0.000 0.340 343 F C 0.534 176.447 175.800 0.189 0.000 1.113 343 F CA -0.758 57.386 58.000 0.240 0.000 1.022 343 F CB 2.167 41.338 39.000 0.286 0.000 1.128 343 F HN 0.056 nan 8.300 nan 0.000 0.466 344 I N 5.316 126.103 120.570 0.361 0.000 2.297 344 I HA 0.265 4.435 4.170 0.000 0.000 0.291 344 I C -0.664 175.544 176.117 0.152 0.000 1.033 344 I CA -0.284 61.139 61.300 0.205 0.000 1.253 344 I CB 0.766 38.855 38.000 0.147 0.000 1.396 344 I HN 0.386 nan 8.210 nan 0.000 0.476 345 L N 6.423 127.698 121.223 0.086 0.000 2.325 345 L HA 0.708 5.048 4.340 0.000 0.000 0.278 345 L C 0.973 177.812 176.870 -0.052 0.000 1.023 345 L CA -0.210 54.640 54.840 0.016 0.000 0.811 345 L CB 1.544 43.624 42.059 0.035 0.000 1.249 345 L HN 0.901 nan 8.230 nan 0.000 0.431 346 A N 2.096 124.878 122.820 -0.064 0.000 5.308 346 A HA -0.369 3.951 4.320 0.000 0.000 0.321 346 A C 1.718 179.296 177.584 -0.010 0.000 1.849 346 A CA 1.588 53.596 52.037 -0.048 0.000 0.713 346 A CB -1.614 17.357 19.000 -0.049 0.000 1.360 346 A HN 1.091 nan 8.150 nan 0.000 0.384 347 H N 1.006 120.070 119.070 -0.010 0.000 2.457 347 H HA -0.060 4.496 4.556 0.000 0.000 0.297 347 H C 1.680 177.028 175.328 0.034 0.000 1.092 347 H CA 1.898 57.958 56.048 0.020 0.000 1.309 347 H CB -0.382 29.401 29.762 0.035 0.000 1.382 347 H HN 0.740 nan 8.280 nan 0.000 0.535 348 K N 0.741 120.797 120.400 -0.573 0.000 2.148 348 K HA 0.053 4.373 4.320 0.000 0.000 0.204 348 K C 2.603 179.146 176.600 -0.096 0.000 1.050 348 K CA 0.911 56.993 56.287 -0.342 0.000 0.942 348 K CB 0.012 32.328 32.500 -0.307 0.000 0.724 348 K HN 0.333 nan 8.250 nan 0.000 0.446 349 A N 1.516 124.308 122.820 -0.047 0.000 1.933 349 A HA -0.180 4.140 4.320 0.000 0.000 0.218 349 A C 2.079 179.679 177.584 0.028 0.000 1.175 349 A CA 1.426 53.476 52.037 0.021 0.000 0.628 349 A CB -0.291 18.735 19.000 0.043 0.000 0.814 349 A HN 0.123 nan 8.150 nan 0.000 0.444 350 R N -0.311 120.205 120.500 0.027 0.000 2.066 350 R HA -0.046 4.294 4.340 0.000 0.000 0.232 350 R C 2.321 178.646 176.300 0.041 0.000 1.131 350 R CA 1.766 57.892 56.100 0.043 0.000 0.955 350 R CB -0.337 30.002 30.300 0.064 0.000 0.851 350 R HN 0.628 nan 8.270 nan 0.000 0.432 351 K N 0.540 120.964 120.400 0.040 0.000 2.026 351 K HA -0.105 4.215 4.320 0.000 0.000 0.208 351 K C 1.508 178.125 176.600 0.028 0.000 1.048 351 K CA 1.424 57.738 56.287 0.044 0.000 0.929 351 K CB -0.045 32.490 32.500 0.058 0.000 0.713 351 K HN 0.140 nan 8.250 nan 0.000 0.439 352 L N 0.215 121.449 121.223 0.018 0.000 2.558 352 L HA 0.121 4.461 4.340 0.000 0.000 0.225 352 L C 2.206 179.094 176.870 0.030 0.000 1.128 352 L CA 0.186 55.039 54.840 0.021 0.000 0.868 352 L CB -0.065 42.004 42.059 0.018 0.000 1.006 352 L HN 0.221 nan 8.230 nan 0.000 0.454 353 A N 0.610 123.449 122.820 0.032 0.000 2.019 353 A HA -0.178 4.142 4.320 0.000 0.000 0.219 353 A C 2.381 179.980 177.584 0.026 0.000 1.164 353 A CA 1.204 53.261 52.037 0.033 0.000 0.644 353 A CB -0.349 18.670 19.000 0.031 0.000 0.805 353 A HN 0.343 nan 8.150 nan 0.000 0.449 354 R N -0.630 119.883 120.500 0.023 0.000 2.152 354 R HA 0.044 4.384 4.340 0.000 0.000 0.232 354 R C 0.270 176.580 176.300 0.017 0.000 1.117 354 R CA 0.301 56.412 56.100 0.018 0.000 0.981 354 R CB -0.480 29.830 30.300 0.018 0.000 0.870 354 R HN 0.456 nan 8.270 nan 0.000 0.451 355 L N 0.830 122.064 121.223 0.018 0.000 2.476 355 L HA 0.046 4.386 4.340 0.000 0.000 0.264 355 L C 1.062 177.944 176.870 0.020 0.000 1.224 355 L CA -0.246 54.603 54.840 0.015 0.000 0.821 355 L CB 0.236 42.301 42.059 0.011 0.000 1.101 355 L HN 0.185 nan 8.230 nan 0.000 0.488 356 T N -2.442 112.122 114.554 0.016 0.000 2.849 356 T HA 0.104 4.454 4.350 0.000 0.000 0.284 356 T C 0.904 175.628 174.700 0.039 0.000 1.004 356 T CA -0.657 61.457 62.100 0.023 0.000 1.021 356 T CB 1.270 70.147 68.868 0.015 0.000 1.013 356 T HN 0.678 nan 8.240 nan 0.000 0.527 357 K N 0.373 120.813 120.400 0.066 0.000 2.074 357 K HA -0.211 4.109 4.320 0.000 0.000 0.209 357 K C 1.940 178.582 176.600 0.069 0.000 1.048 357 K CA 1.960 58.328 56.287 0.135 0.000 0.926 357 K CB -0.211 32.380 32.500 0.153 0.000 0.713 357 K HN 0.699 nan 8.250 nan 0.000 0.444 358 E N 0.729 120.940 120.200 0.019 0.000 2.110 358 E HA -0.157 4.193 4.350 0.000 0.000 0.193 358 E C 1.824 178.376 176.600 -0.080 0.000 0.988 358 E CA 1.418 57.794 56.400 -0.040 0.000 0.804 358 E CB -0.002 29.688 29.700 -0.017 0.000 0.745 358 E HN 0.404 nan 8.360 nan 0.000 0.458 359 E N 0.246 120.418 120.200 -0.047 0.000 2.077 359 E HA -0.135 4.215 4.350 0.000 0.000 0.193 359 E C 2.150 178.701 176.600 -0.082 0.000 0.989 359 E CA 0.806 57.175 56.400 -0.053 0.000 0.800 359 E CB -0.032 29.654 29.700 -0.024 0.000 0.746 359 E HN 0.121 nan 8.360 nan 0.000 0.452 360 R N 0.270 120.727 120.500 -0.072 0.000 2.081 360 R HA -0.142 4.198 4.340 0.000 0.000 0.235 360 R C 2.485 178.627 176.300 -0.264 0.000 1.131 360 R CA 0.866 56.910 56.100 -0.092 0.000 0.960 360 R CB -0.367 29.949 30.300 0.026 0.000 0.856 360 R HN 0.131 nan 8.270 nan 0.000 0.436 361 L N 1.773 122.714 121.223 -0.470 0.000 2.042 361 L HA -0.221 4.119 4.340 0.000 0.000 0.210 361 L C 2.199 178.841 176.870 -0.380 0.000 1.076 361 L CA 1.913 56.311 54.840 -0.737 0.000 0.749 361 L CB -0.453 41.125 42.059 -0.801 0.000 0.893 361 L HN 0.007 nan 8.230 nan 0.000 0.432 362 K N -0.500 119.757 120.400 -0.239 0.000 2.026 362 K HA -0.214 4.106 4.320 0.000 0.000 0.208 362 K C 2.182 178.691 176.600 -0.150 0.000 1.048 362 K CA 1.687 57.883 56.287 -0.152 0.000 0.929 362 K CB -0.104 32.337 32.500 -0.098 0.000 0.713 362 K HN 0.334 nan 8.250 nan 0.000 0.439 363 K N 0.208 120.517 120.400 -0.152 0.000 2.057 363 K HA -0.150 4.170 4.320 0.000 0.000 0.207 363 K C 2.097 178.563 176.600 -0.224 0.000 1.049 363 K CA 1.209 57.411 56.287 -0.141 0.000 0.931 363 K CB -0.105 32.334 32.500 -0.102 0.000 0.714 363 K HN 0.054 nan 8.250 nan 0.000 0.440 364 L N 0.728 121.760 121.223 -0.319 0.000 2.027 364 L HA -0.200 4.140 4.340 0.000 0.000 0.206 364 L C 2.444 178.880 176.870 -0.723 0.000 1.074 364 L CA 1.516 55.997 54.840 -0.599 0.000 0.745 364 L CB -0.685 41.047 42.059 -0.546 0.000 0.898 364 L HN 0.232 nan 8.230 nan 0.000 0.433 365 C N -0.689 118.403 119.300 -0.346 0.000 2.429 365 C HA -0.155 4.305 4.460 0.000 0.000 0.277 365 C C 2.646 177.606 174.990 -0.049 0.000 1.262 365 C CA 0.589 59.555 59.018 -0.086 0.000 1.733 365 C CB -0.791 26.955 27.740 0.010 0.000 2.010 365 C HN 0.549 nan 8.230 nan 0.000 0.483 366 E N 0.294 120.437 120.200 -0.095 0.000 2.106 366 E HA -0.210 4.140 4.350 0.000 0.000 0.192 366 E C 1.997 178.565 176.600 -0.053 0.000 0.984 366 E CA 0.922 57.292 56.400 -0.051 0.000 0.806 366 E CB -0.262 29.407 29.700 -0.051 0.000 0.750 366 E HN 0.505 nan 8.360 nan 0.000 0.458 367 L N 0.433 121.581 121.223 -0.126 0.000 1.994 367 L HA -0.212 4.128 4.340 0.000 0.000 0.208 367 L C 2.023 178.906 176.870 0.021 0.000 1.071 367 L CA 1.775 56.556 54.840 -0.100 0.000 0.745 367 L CB -0.679 41.282 42.059 -0.163 0.000 0.892 367 L HN 0.212 nan 8.230 nan 0.000 0.431 368 Y N -0.679 119.606 120.300 -0.025 0.000 2.224 368 Y HA -0.261 4.289 4.550 0.000 0.000 0.289 368 Y C 2.539 178.449 175.900 0.018 0.000 1.146 368 Y CA 0.343 58.433 58.100 -0.016 0.000 1.182 368 Y CB -0.553 37.938 38.460 0.051 0.000 0.983 368 Y HN 0.399 nan 8.280 nan 0.000 0.524 369 A N 0.499 123.433 122.820 0.190 0.000 1.908 369 A HA -0.247 4.073 4.320 0.000 0.000 0.218 369 A C 2.161 179.795 177.584 0.083 0.000 1.181 369 A CA 1.946 54.056 52.037 0.123 0.000 0.627 369 A CB -0.598 18.445 19.000 0.072 0.000 0.818 369 A HN 0.376 nan 8.150 nan 0.000 0.445 370 K N -0.555 119.872 120.400 0.044 0.000 2.002 370 K HA -0.085 4.235 4.320 0.000 0.000 0.209 370 K C 1.912 178.510 176.600 -0.004 0.000 1.048 370 K CA 1.630 57.930 56.287 0.021 0.000 0.930 370 K CB -0.284 32.207 32.500 -0.014 0.000 0.714 370 K HN 0.271 nan 8.250 nan 0.000 0.438 371 V N 1.539 121.391 119.914 -0.104 0.000 2.358 371 V HA -0.211 3.909 4.120 0.000 0.000 0.246 371 V C 2.069 178.116 176.094 -0.079 0.000 1.047 371 V CA 1.487 63.680 62.300 -0.178 0.000 1.035 371 V CB -0.285 31.383 31.823 -0.259 0.000 0.658 371 V HN 0.307 nan 8.190 nan 0.000 0.452 372 L N 0.354 121.567 121.223 -0.018 0.000 2.558 372 L HA 0.287 4.627 4.340 0.000 0.000 0.225 372 L C 1.660 178.663 176.870 0.223 0.000 1.128 372 L CA 0.687 55.558 54.840 0.053 0.000 0.868 372 L CB -0.683 41.486 42.059 0.183 0.000 1.006 372 L HN 0.536 nan 8.230 nan 0.000 0.454 373 G N 0.804 109.693 108.800 0.148 0.000 2.356 373 G HA2 -0.268 3.692 3.960 0.000 0.000 0.296 373 G HA3 -0.268 3.692 3.960 0.000 0.000 0.296 373 G C -0.021 174.966 174.900 0.146 0.000 1.022 373 G CA 0.529 45.715 45.100 0.144 0.000 0.961 373 G HN 0.347 nan 8.290 nan 0.000 0.510 374 S N -0.743 115.040 115.700 0.138 0.000 2.733 374 S HA 0.454 4.924 4.470 0.000 0.000 0.294 374 S C 1.258 175.840 174.600 -0.030 0.000 1.149 374 S CA -0.751 57.498 58.200 0.081 0.000 1.034 374 S CB 1.652 64.982 63.200 0.216 0.000 1.015 374 S HN 0.254 nan 8.310 nan 0.000 0.486 375 L N 2.093 123.275 121.223 -0.067 0.000 2.191 375 L HA -0.127 4.213 4.340 0.000 0.000 0.212 375 L C 2.225 178.985 176.870 -0.183 0.000 1.103 375 L CA 1.254 56.042 54.840 -0.086 0.000 0.769 375 L CB -0.376 41.647 42.059 -0.060 0.000 0.908 375 L HN 0.694 nan 8.230 nan 0.000 0.438 376 E N 0.413 120.374 120.200 -0.398 0.000 2.209 376 E HA -0.225 4.125 4.350 0.000 0.000 0.196 376 E C 2.242 178.445 176.600 -0.662 0.000 0.993 376 E CA 1.020 57.016 56.400 -0.673 0.000 0.819 376 E CB -0.171 28.789 29.700 -1.233 0.000 0.745 376 E HN 0.540 nan 8.360 nan 0.000 0.477 377 A N 0.932 123.458 122.820 -0.489 0.000 2.121 377 A HA -0.091 4.229 4.320 0.000 0.000 0.218 377 A C 1.955 179.712 177.584 0.287 0.000 1.154 377 A CA 0.722 52.776 52.037 0.028 0.000 0.679 377 A CB -0.343 18.821 19.000 0.273 0.000 0.795 377 A HN 0.159 nan 8.150 nan 0.000 0.458 378 L N -0.325 120.967 121.223 0.115 0.000 2.599 378 L HA 0.071 4.411 4.340 0.000 0.000 0.230 378 L C 0.196 177.147 176.870 0.135 0.000 1.141 378 L CA 0.153 55.060 54.840 0.112 0.000 0.877 378 L CB -0.030 42.052 42.059 0.038 0.000 1.009 378 L HN 0.213 nan 8.230 nan 0.000 0.447 379 E N 1.054 121.385 120.200 0.218 0.000 3.351 379 E HA 0.267 4.617 4.350 0.000 0.000 0.220 379 E C -2.278 174.497 176.600 0.292 0.000 1.150 379 E CA -1.644 54.873 56.400 0.194 0.000 1.359 379 E CB 0.346 30.115 29.700 0.115 0.000 1.365 379 E HN 0.148 nan 8.360 nan 0.000 0.434 380 P HA 0.027 nan 4.420 nan 0.000 0.272 380 P C 1.091 178.423 177.300 0.053 0.000 1.223 380 P CA -0.148 62.916 63.100 -0.059 0.000 0.784 380 P CB 1.533 33.148 31.700 -0.142 0.000 0.923 381 V N -2.021 117.942 119.914 0.082 0.000 3.565 381 V HA 0.308 4.428 4.120 0.000 0.000 0.260 381 V C 0.505 176.724 176.094 0.208 0.000 1.231 381 V CA 0.814 63.197 62.300 0.139 0.000 1.100 381 V CB -1.159 30.752 31.823 0.146 0.000 0.807 381 V HN 0.666 nan 8.190 nan 0.000 0.454 382 H N -1.155 117.982 119.070 0.112 0.000 3.003 382 H HA 0.634 5.190 4.556 0.000 0.000 0.327 382 H C -2.281 173.250 175.328 0.339 0.000 1.353 382 H CA -0.755 55.374 56.048 0.134 0.000 1.142 382 H CB 2.035 31.767 29.762 -0.051 0.000 1.864 382 H HN 0.155 nan 8.280 nan 0.000 0.529 383 Y N 1.610 121.645 120.300 -0.442 0.000 2.479 383 Y HA 0.497 5.047 4.550 0.000 0.000 0.338 383 Y C -1.683 174.087 175.900 -0.217 0.000 1.055 383 Y CA -0.630 57.385 58.100 -0.141 0.000 1.023 383 Y CB 1.706 40.098 38.460 -0.113 0.000 1.287 383 Y HN 0.619 nan 8.280 nan 0.000 0.447 384 E N 4.403 124.338 120.200 -0.442 0.000 2.317 384 E HA 0.426 4.776 4.350 0.000 0.000 0.270 384 E C -1.446 174.781 176.600 -0.622 0.000 0.885 384 E CA -0.792 55.371 56.400 -0.396 0.000 0.760 384 E CB 2.769 32.474 29.700 0.010 0.000 1.227 384 E HN 0.779 nan 8.360 nan 0.000 0.434 385 E N 0.289 120.241 120.200 -0.413 0.000 2.412 385 E HA 0.687 5.037 4.350 0.000 0.000 0.279 385 E C -1.242 175.315 176.600 -0.071 0.000 0.984 385 E CA -1.092 55.164 56.400 -0.239 0.000 0.788 385 E CB 2.342 31.882 29.700 -0.267 0.000 1.277 385 E HN 0.140 nan 8.360 nan 0.000 0.455 386 K N 1.305 121.712 120.400 0.012 0.000 2.581 386 K HA 0.299 4.619 4.320 0.000 0.000 0.249 386 K C -1.726 174.842 176.600 -0.053 0.000 0.966 386 K CA -0.588 55.644 56.287 -0.091 0.000 0.811 386 K CB 1.540 33.948 32.500 -0.154 0.000 1.223 386 K HN 0.505 nan 8.250 nan 0.000 0.438 387 N N 4.378 123.012 118.700 -0.109 0.000 2.437 387 N HA 0.107 4.847 4.740 0.000 0.000 0.243 387 N C -0.285 175.171 175.510 -0.091 0.000 1.041 387 N CA -0.315 52.729 53.050 -0.011 0.000 0.940 387 N CB 0.286 38.776 38.487 0.005 0.000 1.133 387 N HN 0.698 nan 8.380 nan 0.000 0.506 388 W N 2.202 123.543 121.300 0.068 0.000 2.699 388 W HA 0.038 4.698 4.660 0.000 0.000 0.249 388 W C 1.998 178.534 176.519 0.029 0.000 1.280 388 W CA -0.082 57.297 57.345 0.056 0.000 1.345 388 W CB -0.195 29.313 29.460 0.080 0.000 1.128 388 W HN 0.589 nan 8.180 nan 0.000 0.642 389 C N 0.444 119.849 119.300 0.175 0.000 2.419 389 C HA -0.171 4.289 4.460 0.000 0.000 0.283 389 C C 2.353 177.370 174.990 0.044 0.000 1.373 389 C CA 1.458 60.536 59.018 0.099 0.000 1.781 389 C CB -1.473 26.310 27.740 0.071 0.000 1.886 389 C HN 0.502 nan 8.230 nan 0.000 0.520 390 E N 0.808 121.012 120.200 0.007 0.000 2.478 390 E HA -0.007 4.343 4.350 0.000 0.000 0.194 390 E C -0.038 176.532 176.600 -0.050 0.000 1.045 390 E CA 0.379 56.759 56.400 -0.034 0.000 0.868 390 E CB -0.191 29.474 29.700 -0.058 0.000 0.885 390 E HN 0.500 nan 8.360 nan 0.000 0.505 391 E N 2.189 122.377 120.200 -0.020 0.000 2.129 391 E HA -0.019 4.331 4.350 0.000 0.000 0.283 391 E C 0.474 177.054 176.600 -0.032 0.000 1.080 391 E CA 0.027 56.419 56.400 -0.012 0.000 0.867 391 E CB 1.494 31.244 29.700 0.084 0.000 1.056 391 E HN 0.356 nan 8.360 nan 0.000 0.404 392 Q N 2.982 122.698 119.800 -0.141 0.000 2.135 392 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 392 Q C 0.368 176.132 176.000 -0.393 0.000 0.981 392 Q CA 1.594 57.196 55.803 -0.334 0.000 0.856 392 Q CB 0.098 28.498 28.738 -0.562 0.000 0.902 392 Q HN 0.601 nan 8.270 nan 0.000 0.425 393 Y N -0.958 119.369 120.300 0.044 0.000 2.524 393 Y HA 0.246 4.796 4.550 0.000 0.000 0.266 393 Y C 1.490 177.448 175.900 0.097 0.000 1.180 393 Y CA -0.313 57.822 58.100 0.059 0.000 1.244 393 Y CB 0.889 39.376 38.460 0.045 0.000 1.125 393 Y HN 0.076 nan 8.280 nan 0.000 0.524 394 S N -1.606 114.217 115.700 0.204 0.000 2.931 394 S HA 0.297 4.767 4.470 0.000 0.000 0.251 394 S C 1.819 176.499 174.600 0.133 0.000 1.078 394 S CA 0.563 58.890 58.200 0.212 0.000 0.835 394 S CB 0.595 64.004 63.200 0.349 0.000 0.798 394 S HN 0.522 nan 8.310 nan 0.000 0.495 395 G N 0.980 109.841 108.800 0.101 0.000 2.217 395 G HA2 0.113 4.073 3.960 0.000 0.000 0.246 395 G HA3 0.113 4.073 3.960 0.000 0.000 0.246 395 G C 0.487 175.429 174.900 0.070 0.000 0.990 395 G CA 0.035 45.163 45.100 0.047 0.000 0.627 395 G HN 1.388 nan 8.290 nan 0.000 0.522 396 G N -2.314 106.569 108.800 0.138 0.000 2.362 396 G HA2 0.512 4.472 3.960 0.000 0.000 0.288 396 G HA3 0.512 4.472 3.960 0.000 0.000 0.288 396 G C -0.959 174.024 174.900 0.138 0.000 1.305 396 G CA 0.307 45.496 45.100 0.149 0.000 0.910 396 G HN 1.478 nan 8.290 nan 0.000 0.518 397 C N -1.581 117.750 119.300 0.052 0.000 3.285 397 C HA 0.606 5.066 4.460 0.000 0.000 0.325 397 C C 0.811 175.650 174.990 -0.251 0.000 1.304 397 C CA -0.632 58.341 59.018 -0.075 0.000 1.319 397 C CB 0.821 28.420 27.740 -0.236 0.000 1.640 397 C HN 0.729 nan 8.230 nan 0.000 0.477 398 Y N 0.608 120.839 120.300 -0.115 0.000 2.337 398 Y HA 0.222 4.772 4.550 0.000 0.000 0.293 398 Y C 1.578 177.441 175.900 -0.060 0.000 1.123 398 Y CA 1.157 59.160 58.100 -0.162 0.000 1.201 398 Y CB -0.385 37.956 38.460 -0.198 0.000 1.011 398 Y HN 0.681 nan 8.280 nan 0.000 0.545 399 T N -1.920 112.720 114.554 0.144 0.000 2.665 399 T HA 0.336 4.686 4.350 0.000 0.000 0.303 399 T C -0.822 173.980 174.700 0.171 0.000 1.334 399 T CA -0.713 61.508 62.100 0.202 0.000 1.011 399 T CB 1.062 70.141 68.868 0.351 0.000 1.573 399 T HN -0.154 nan 8.240 nan 0.000 0.492 400 T N 2.670 117.336 114.554 0.186 0.000 2.851 400 T HA 0.479 4.829 4.350 0.000 0.000 0.298 400 T C -0.812 173.896 174.700 0.013 0.000 0.977 400 T CA 0.063 62.173 62.100 0.016 0.000 1.126 400 T CB -0.379 68.486 68.868 -0.005 0.000 0.916 400 T HN 0.464 nan 8.240 nan 0.000 0.529 401 Y N 0.975 121.057 120.300 -0.364 0.000 2.528 401 Y HA 0.790 5.340 4.550 0.000 0.000 0.335 401 Y C -1.265 174.075 175.900 -0.935 0.000 1.093 401 Y CA -2.259 55.269 58.100 -0.954 0.000 1.134 401 Y CB 0.760 38.808 38.460 -0.687 0.000 1.253 401 Y HN 0.404 nan 8.280 nan 0.000 0.478 402 F N 3.289 122.489 119.950 -1.250 0.000 2.402 402 F HA 0.565 5.092 4.527 0.000 0.000 0.355 402 F C -2.286 173.428 175.800 -0.143 0.000 1.123 402 F CA -2.687 54.956 58.000 -0.595 0.000 1.021 402 F CB 1.470 40.169 39.000 -0.503 0.000 1.160 402 F HN 0.363 nan 8.300 nan 0.000 0.451 403 P HA 0.104 nan 4.420 nan 0.000 0.273 403 P C -2.540 174.870 177.300 0.182 0.000 1.250 403 P CA -1.107 62.088 63.100 0.158 0.000 0.793 403 P CB -0.154 31.588 31.700 0.071 0.000 1.011 404 P HA -0.021 nan 4.420 nan 0.000 0.265 404 P C 0.904 178.301 177.300 0.162 0.000 1.193 404 P CA 1.200 64.407 63.100 0.179 0.000 0.765 404 P CB -0.037 31.750 31.700 0.144 0.000 0.823 405 G N 2.729 111.638 108.800 0.182 0.000 2.217 405 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 405 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 405 G C 0.817 175.838 174.900 0.202 0.000 0.990 405 G CA 0.108 45.306 45.100 0.162 0.000 0.627 405 G HN 0.433 nan 8.290 nan 0.000 0.522 406 I N 0.221 120.944 120.570 0.255 0.000 2.400 406 I HA 0.149 4.319 4.170 0.000 0.000 0.248 406 I C 2.634 179.000 176.117 0.414 0.000 1.109 406 I CA 1.332 62.844 61.300 0.353 0.000 1.425 406 I CB -1.189 36.950 38.000 0.231 0.000 1.094 406 I HN 0.279 nan 8.210 nan 0.000 0.425 407 L N 1.162 122.603 121.223 0.362 0.000 2.046 407 L HA -0.200 4.140 4.340 0.000 0.000 0.208 407 L C 2.629 179.572 176.870 0.122 0.000 1.077 407 L CA 2.460 57.381 54.840 0.134 0.000 0.747 407 L CB -0.908 41.125 42.059 -0.044 0.000 0.896 407 L HN 0.426 nan 8.230 nan 0.000 0.432 408 T N -4.413 110.224 114.554 0.139 0.000 2.904 408 T HA -0.129 4.221 4.350 0.000 0.000 0.267 408 T C 1.808 176.471 174.700 -0.062 0.000 1.059 408 T CA 0.839 62.993 62.100 0.089 0.000 1.137 408 T CB -0.309 68.618 68.868 0.097 0.000 0.879 408 T HN 0.342 nan 8.240 nan 0.000 0.467 409 Q N -0.070 119.691 119.800 -0.064 0.000 2.137 409 Q HA 0.103 4.443 4.340 0.000 0.000 0.198 409 Q C 1.175 176.853 176.000 -0.537 0.000 0.960 409 Q CA 1.248 56.867 55.803 -0.305 0.000 0.847 409 Q CB -0.038 28.509 28.738 -0.319 0.000 0.915 409 Q HN 0.771 nan 8.270 nan 0.000 0.448 410 Y N -1.737 118.501 120.300 -0.104 0.000 2.432 410 Y HA 0.257 4.807 4.550 0.000 0.000 0.252 410 Y C 2.060 177.847 175.900 -0.188 0.000 1.097 410 Y CA 0.102 58.127 58.100 -0.126 0.000 1.250 410 Y CB 0.125 38.556 38.460 -0.050 0.000 1.245 410 Y HN 0.090 nan 8.280 nan 0.000 0.522 411 G N 0.827 109.562 108.800 -0.109 0.000 2.469 411 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 411 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 411 G C 1.670 176.147 174.900 -0.706 0.000 1.136 411 G CA 0.958 45.903 45.100 -0.258 0.000 0.759 411 G HN 0.286 nan 8.290 nan 0.000 0.562 412 R N -0.249 119.528 120.500 -1.206 0.000 2.139 412 R HA -0.084 4.256 4.340 0.000 0.000 0.243 412 R C 2.549 178.613 176.300 -0.394 0.000 1.145 412 R CA 1.500 56.955 56.100 -1.075 0.000 0.976 412 R CB -0.292 29.488 30.300 -0.866 0.000 0.866 412 R HN 0.506 nan 8.270 nan 0.000 0.449 413 V N -1.954 117.798 119.914 -0.270 0.000 3.649 413 V HA 0.042 4.162 4.120 0.000 0.000 0.275 413 V C 1.720 177.724 176.094 -0.150 0.000 1.281 413 V CA 0.324 62.528 62.300 -0.160 0.000 1.143 413 V CB -0.088 31.650 31.823 -0.140 0.000 0.892 413 V HN 0.066 nan 8.190 nan 0.000 0.441 414 L N 2.534 123.705 121.223 -0.087 0.000 2.013 414 L HA -0.121 4.219 4.340 0.000 0.000 0.212 414 L C 2.528 179.354 176.870 -0.074 0.000 1.073 414 L CA 2.684 57.497 54.840 -0.045 0.000 0.753 414 L CB -0.411 41.718 42.059 0.118 0.000 0.890 414 L HN 0.675 nan 8.230 nan 0.000 0.432 415 R N -1.080 119.467 120.500 0.079 0.000 2.577 415 R HA 0.196 4.536 4.340 0.000 0.000 0.344 415 R C 0.438 176.896 176.300 0.263 0.000 1.037 415 R CA -0.279 55.955 56.100 0.222 0.000 1.102 415 R CB -0.366 30.128 30.300 0.323 0.000 1.313 415 R HN 0.327 nan 8.270 nan 0.000 0.561 416 Q N 2.696 122.574 119.800 0.131 0.000 2.286 416 Q HA 0.203 4.543 4.340 0.000 0.000 0.267 416 Q C -2.093 174.036 176.000 0.216 0.000 1.028 416 Q CA -2.054 53.828 55.803 0.132 0.000 0.901 416 Q CB 0.835 29.591 28.738 0.030 0.000 1.183 416 Q HN 0.030 nan 8.270 nan 0.000 0.392 417 P HA -0.052 nan 4.420 nan 0.000 0.267 417 P C -1.271 176.028 177.300 -0.003 0.000 1.200 417 P CA -0.039 63.013 63.100 -0.079 0.000 0.772 417 P CB 0.659 32.066 31.700 -0.490 0.000 0.855 418 V N 3.518 123.435 119.914 0.005 0.000 2.275 418 V HA 0.143 4.263 4.120 0.000 0.000 0.272 418 V C 0.738 176.786 176.094 -0.077 0.000 1.028 418 V CA 0.116 62.418 62.300 0.003 0.000 0.810 418 V CB 0.109 31.977 31.823 0.074 0.000 1.043 418 V HN 0.780 nan 8.190 nan 0.000 0.453 419 D N 4.220 124.580 120.400 -0.065 0.000 4.372 419 D HA -0.312 4.328 4.640 0.000 0.000 0.169 419 D C 1.349 177.614 176.300 -0.058 0.000 0.680 419 D CA 2.446 56.423 54.000 -0.038 0.000 1.152 419 D CB -0.248 40.546 40.800 -0.011 0.000 0.585 419 D HN 0.578 nan 8.370 nan 0.000 0.493 420 R N -0.154 120.338 120.500 -0.014 0.000 2.468 420 R HA 0.445 4.785 4.340 0.000 0.000 0.280 420 R C -0.197 176.166 176.300 0.104 0.000 0.963 420 R CA -0.167 56.015 56.100 0.136 0.000 1.083 420 R CB 0.428 30.774 30.300 0.077 0.000 1.200 420 R HN 0.294 nan 8.270 nan 0.000 0.541 421 I N 1.235 121.715 120.570 -0.150 0.000 2.331 421 I HA 0.210 4.380 4.170 0.000 0.000 0.292 421 I C -0.548 175.179 176.117 -0.649 0.000 0.998 421 I CA -0.589 60.543 61.300 -0.281 0.000 1.267 421 I CB 0.628 38.445 38.000 -0.304 0.000 1.386 421 I HN -0.079 nan 8.210 nan 0.000 0.476 422 Y N 5.276 125.326 120.300 -0.417 0.000 2.487 422 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 422 Y C -0.540 175.033 175.900 -0.545 0.000 1.076 422 Y CA -0.679 57.210 58.100 -0.351 0.000 1.115 422 Y CB 1.596 39.977 38.460 -0.132 0.000 1.235 422 Y HN 0.285 nan 8.280 nan 0.000 0.468 423 F N 1.306 121.371 119.950 0.191 0.000 2.427 423 F HA 0.708 5.235 4.527 0.000 0.000 0.348 423 F C 0.397 176.277 175.800 0.134 0.000 1.125 423 F CA -0.566 57.518 58.000 0.139 0.000 0.989 423 F CB 1.117 40.184 39.000 0.111 0.000 1.165 423 F HN 0.603 nan 8.300 nan 0.000 0.442 424 A N 2.324 125.295 122.820 0.253 0.000 3.444 424 A HA 0.959 5.279 4.320 0.000 0.000 0.189 424 A C 0.394 178.108 177.584 0.218 0.000 1.542 424 A CA -0.399 51.751 52.037 0.188 0.000 0.867 424 A CB -0.046 19.021 19.000 0.111 0.000 1.712 424 A HN 1.481 nan 8.150 nan 0.000 0.556 425 G N -2.539 106.368 108.800 0.177 0.000 2.721 425 G HA2 0.080 4.040 3.960 0.000 0.000 0.686 425 G HA3 0.080 4.040 3.960 0.000 0.000 0.686 425 G C 0.434 175.464 174.900 0.217 0.000 1.236 425 G CA 0.602 45.814 45.100 0.187 0.000 0.786 425 G HN 1.523 nan 8.290 nan 0.000 0.616 426 T N 0.106 114.790 114.554 0.217 0.000 2.849 426 T HA -0.091 4.259 4.350 0.000 0.000 0.270 426 T C 2.110 177.011 174.700 0.336 0.000 1.066 426 T CA 2.629 64.884 62.100 0.259 0.000 1.130 426 T CB -0.173 68.843 68.868 0.247 0.000 0.864 426 T HN 0.611 nan 8.240 nan 0.000 0.481 427 E N 0.504 120.907 120.200 0.338 0.000 2.265 427 E HA -0.061 4.289 4.350 0.000 0.000 0.196 427 E C 2.225 179.084 176.600 0.432 0.000 0.996 427 E CA 1.507 58.159 56.400 0.421 0.000 0.832 427 E CB -0.181 29.728 29.700 0.348 0.000 0.756 427 E HN 0.703 nan 8.360 nan 0.000 0.491 428 T N -2.574 112.197 114.554 0.362 0.000 3.107 428 T HA 0.442 4.792 4.350 0.000 0.000 0.249 428 T C 0.820 175.763 174.700 0.404 0.000 1.096 428 T CA 0.024 62.340 62.100 0.360 0.000 1.012 428 T CB 0.184 69.241 68.868 0.315 0.000 0.977 428 T HN 0.095 nan 8.240 nan 0.000 0.527 429 A N 1.734 124.796 122.820 0.404 0.000 2.346 429 A HA 0.546 4.866 4.320 0.000 0.000 0.252 429 A C 1.505 179.363 177.584 0.457 0.000 1.089 429 A CA 0.121 52.398 52.037 0.401 0.000 0.797 429 A CB 0.343 19.540 19.000 0.327 0.000 1.047 429 A HN 0.506 nan 8.150 nan 0.000 0.494 430 T N -2.643 112.157 114.554 0.411 0.000 3.010 430 T HA 0.240 4.590 4.350 0.000 0.000 0.257 430 T C 0.242 175.055 174.700 0.188 0.000 1.020 430 T CA 0.624 62.922 62.100 0.331 0.000 0.938 430 T CB -0.342 68.662 68.868 0.226 0.000 1.049 430 T HN 0.750 nan 8.240 nan 0.000 0.522 431 H N -0.990 118.116 119.070 0.059 0.000 2.934 431 H HA 0.268 4.824 4.556 0.000 0.000 0.340 431 H C -0.985 174.373 175.328 0.049 0.000 1.008 431 H CA -1.050 54.957 56.048 -0.069 0.000 1.317 431 H CB 0.942 30.722 29.762 0.030 0.000 1.670 431 H HN 0.309 nan 8.280 nan 0.000 0.516 432 W N 2.235 123.253 121.300 -0.469 0.000 5.538 432 W HA -0.246 4.414 4.660 0.000 0.000 0.377 432 W C 0.490 176.948 176.519 -0.100 0.000 1.406 432 W CA 0.949 57.997 57.345 -0.494 0.000 0.940 432 W CB -1.680 27.399 29.460 -0.635 0.000 2.536 432 W HN 0.394 nan 8.180 nan 0.000 1.504 433 S N 0.539 116.285 115.700 0.076 0.000 2.552 433 S HA 0.380 4.850 4.470 0.000 0.000 0.289 433 S C 1.391 176.226 174.600 0.392 0.000 1.304 433 S CA 1.691 60.056 58.200 0.275 0.000 1.063 433 S CB 0.752 64.187 63.200 0.391 0.000 0.848 433 S HN 1.421 nan 8.310 nan 0.000 0.499 434 G N 3.078 112.171 108.800 0.488 0.000 2.213 434 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 434 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 434 G C -0.229 174.784 174.900 0.189 0.000 0.992 434 G CA 0.227 45.609 45.100 0.470 0.000 0.632 434 G HN 0.682 nan 8.290 nan 0.000 0.511 435 Y N -0.570 119.848 120.300 0.197 0.000 2.621 435 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 435 Y C 1.948 177.889 175.900 0.070 0.000 1.074 435 Y CA -0.788 57.375 58.100 0.104 0.000 1.149 435 Y CB 0.859 39.368 38.460 0.080 0.000 1.302 435 Y HN -0.032 nan 8.280 nan 0.000 0.501 436 M N -0.133 119.575 119.600 0.181 0.000 2.149 436 M HA -0.212 4.268 4.480 0.000 0.000 0.261 436 M C 1.852 178.215 176.300 0.106 0.000 1.064 436 M CA 2.013 57.384 55.300 0.118 0.000 1.102 436 M CB -0.248 32.414 32.600 0.103 0.000 1.369 436 M HN 0.791 nan 8.290 nan 0.000 0.408 437 E N 0.746 120.986 120.200 0.067 0.000 2.049 437 E HA -0.164 4.186 4.350 0.000 0.000 0.198 437 E C 1.961 178.629 176.600 0.113 0.000 1.007 437 E CA 2.153 58.561 56.400 0.012 0.000 0.809 437 E CB -0.739 28.837 29.700 -0.206 0.000 0.749 437 E HN 0.433 nan 8.360 nan 0.000 0.450 438 G N 0.070 108.987 108.800 0.196 0.000 2.442 438 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 438 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 438 G C 1.718 176.737 174.900 0.198 0.000 1.141 438 G CA 1.272 46.511 45.100 0.230 0.000 0.763 438 G HN 0.489 nan 8.290 nan 0.000 0.554 439 A N 0.189 123.113 122.820 0.172 0.000 1.883 439 A HA 0.030 4.350 4.320 0.000 0.000 0.217 439 A C 2.624 180.271 177.584 0.105 0.000 1.186 439 A CA 1.984 54.103 52.037 0.138 0.000 0.624 439 A CB -0.666 18.403 19.000 0.115 0.000 0.822 439 A HN 0.278 nan 8.150 nan 0.000 0.444 440 V N 0.076 120.044 119.914 0.090 0.000 2.295 440 V HA -0.266 3.854 4.120 0.000 0.000 0.246 440 V C 2.539 178.673 176.094 0.068 0.000 1.049 440 V CA 2.219 64.557 62.300 0.064 0.000 1.024 440 V CB -0.806 31.048 31.823 0.052 0.000 0.648 440 V HN 0.749 nan 8.190 nan 0.000 0.447 441 E N 0.463 120.725 120.200 0.102 0.000 2.070 441 E HA -0.286 4.064 4.350 0.000 0.000 0.197 441 E C 2.219 178.858 176.600 0.064 0.000 1.004 441 E CA 1.801 58.268 56.400 0.113 0.000 0.805 441 E CB -0.189 29.628 29.700 0.196 0.000 0.744 441 E HN 0.553 nan 8.360 nan 0.000 0.451 442 A N 0.622 123.503 122.820 0.101 0.000 1.898 442 A HA -0.037 4.283 4.320 0.000 0.000 0.216 442 A C 2.409 180.011 177.584 0.031 0.000 1.181 442 A CA 1.616 53.703 52.037 0.083 0.000 0.620 442 A CB -0.999 18.099 19.000 0.164 0.000 0.819 442 A HN 0.450 nan 8.150 nan 0.000 0.442 443 G N -0.296 108.528 108.800 0.040 0.000 2.421 443 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 443 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 443 G C 1.438 176.321 174.900 -0.028 0.000 1.171 443 G CA 0.986 46.097 45.100 0.017 0.000 0.775 443 G HN 0.642 nan 8.290 nan 0.000 0.543 444 E N -0.230 119.949 120.200 -0.035 0.000 2.106 444 E HA -0.066 4.284 4.350 0.000 0.000 0.192 444 E C 2.578 179.098 176.600 -0.135 0.000 0.984 444 E CA 0.233 56.594 56.400 -0.064 0.000 0.806 444 E CB -0.102 29.576 29.700 -0.036 0.000 0.750 444 E HN 0.194 nan 8.360 nan 0.000 0.458 445 R N 1.288 121.669 120.500 -0.197 0.000 2.073 445 R HA -0.109 4.231 4.340 0.000 0.000 0.234 445 R C 2.142 178.255 176.300 -0.311 0.000 1.134 445 R CA 1.544 57.408 56.100 -0.393 0.000 0.952 445 R CB -0.400 29.479 30.300 -0.702 0.000 0.850 445 R HN 0.155 nan 8.270 nan 0.000 0.433 446 A N 0.886 123.599 122.820 -0.179 0.000 1.908 446 A HA -0.103 4.217 4.320 0.000 0.000 0.218 446 A C 2.446 179.914 177.584 -0.194 0.000 1.181 446 A CA 1.997 53.967 52.037 -0.112 0.000 0.627 446 A CB -0.817 18.181 19.000 -0.003 0.000 0.818 446 A HN 0.520 nan 8.150 nan 0.000 0.445 447 A N -0.156 122.569 122.820 -0.157 0.000 1.883 447 A HA -0.213 4.107 4.320 0.000 0.000 0.217 447 A C 2.251 179.706 177.584 -0.214 0.000 1.186 447 A CA 1.695 53.633 52.037 -0.166 0.000 0.624 447 A CB -0.498 18.441 19.000 -0.103 0.000 0.822 447 A HN 0.562 nan 8.150 nan 0.000 0.444 448 R N -0.541 119.839 120.500 -0.201 0.000 2.148 448 R HA -0.063 4.277 4.340 0.000 0.000 0.223 448 R C 2.004 178.177 176.300 -0.212 0.000 1.088 448 R CA 1.141 57.131 56.100 -0.184 0.000 0.985 448 R CB -0.244 29.959 30.300 -0.162 0.000 0.880 448 R HN 0.686 nan 8.270 nan 0.000 0.451 449 E N 0.755 120.784 120.200 -0.285 0.000 2.077 449 E HA -0.190 4.160 4.350 0.000 0.000 0.193 449 E C 1.941 178.214 176.600 -0.545 0.000 0.989 449 E CA 1.121 57.332 56.400 -0.315 0.000 0.800 449 E CB -0.077 29.453 29.700 -0.284 0.000 0.746 449 E HN 0.332 nan 8.360 nan 0.000 0.452 450 I N 0.911 121.032 120.570 -0.748 0.000 2.252 450 I HA -0.268 3.902 4.170 0.000 0.000 0.245 450 I C 2.315 178.111 176.117 -0.535 0.000 1.102 450 I CA 0.848 61.618 61.300 -0.883 0.000 1.385 450 I CB -0.155 37.380 38.000 -0.775 0.000 1.064 450 I HN 0.110 nan 8.210 nan 0.000 0.414 451 L N -0.069 120.966 121.223 -0.313 0.000 2.079 451 L HA -0.284 4.056 4.340 0.000 0.000 0.210 451 L C 2.720 179.517 176.870 -0.121 0.000 1.081 451 L CA 1.627 56.361 54.840 -0.177 0.000 0.752 451 L CB -0.894 41.098 42.059 -0.112 0.000 0.896 451 L HN 0.362 nan 8.230 nan 0.000 0.433 452 H N 0.079 119.036 119.070 -0.188 0.000 2.357 452 H HA -0.097 4.459 4.556 0.000 0.000 0.301 452 H C 2.134 177.398 175.328 -0.106 0.000 1.082 452 H CA 1.445 57.423 56.048 -0.116 0.000 1.342 452 H CB 0.054 29.765 29.762 -0.085 0.000 1.389 452 H HN 0.250 nan 8.280 nan 0.000 0.511 453 A N 0.501 123.156 122.820 -0.274 0.000 1.978 453 A HA -0.158 4.162 4.320 0.000 0.000 0.220 453 A C 2.244 179.733 177.584 -0.158 0.000 1.170 453 A CA 1.806 53.698 52.037 -0.240 0.000 0.636 453 A CB -0.633 18.209 19.000 -0.264 0.000 0.810 453 A HN 0.571 nan 8.150 nan 0.000 0.448 454 M N -1.272 118.221 119.600 -0.179 0.000 2.618 454 M HA 0.164 4.644 4.480 0.000 0.000 0.240 454 M C 1.297 177.556 176.300 -0.068 0.000 1.123 454 M CA 0.711 55.979 55.300 -0.054 0.000 1.060 454 M CB 0.133 32.710 32.600 -0.038 0.000 1.535 454 M HN 0.602 nan 8.290 nan 0.000 0.507 455 G N 1.315 110.033 108.800 -0.137 0.000 2.160 455 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 455 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 455 G C 0.822 175.690 174.900 -0.053 0.000 1.008 455 G CA 0.531 45.564 45.100 -0.111 0.000 0.724 455 G HN 0.489 nan 8.290 nan 0.000 0.514 456 K N -0.605 119.766 120.400 -0.049 0.000 2.314 456 K HA 0.333 4.653 4.320 0.000 0.000 0.198 456 K C 1.342 177.941 176.600 -0.003 0.000 1.045 456 K CA 1.213 57.485 56.287 -0.025 0.000 0.988 456 K CB 0.330 32.809 32.500 -0.035 0.000 0.783 456 K HN 0.807 nan 8.250 nan 0.000 0.484 457 I N -1.769 118.814 120.570 0.022 0.000 2.865 457 I HA 0.470 4.640 4.170 0.000 0.000 0.302 457 I C -2.981 173.224 176.117 0.147 0.000 1.140 457 I CA -2.978 58.356 61.300 0.055 0.000 1.021 457 I CB 2.368 40.386 38.000 0.030 0.000 1.233 457 I HN -0.250 nan 8.210 nan 0.000 0.427 458 P HA 0.133 nan 4.420 nan 0.000 0.274 458 P C 0.211 177.550 177.300 0.065 0.000 1.246 458 P CA -0.040 63.147 63.100 0.146 0.000 0.795 458 P CB 1.142 32.886 31.700 0.072 0.000 1.006 459 E N 0.696 120.856 120.200 -0.067 0.000 2.097 459 E HA -0.243 4.107 4.350 0.000 0.000 0.196 459 E C 1.076 177.596 176.600 -0.134 0.000 1.000 459 E CA 1.593 57.764 56.400 -0.383 0.000 0.804 459 E CB -0.170 29.372 29.700 -0.263 0.000 0.740 459 E HN 0.493 nan 8.360 nan 0.000 0.454 460 D N -0.161 120.221 120.400 -0.031 0.000 2.378 460 D HA -0.141 4.499 4.640 0.000 0.000 0.227 460 D C 0.826 177.148 176.300 0.038 0.000 1.012 460 D CA 0.600 54.612 54.000 0.020 0.000 0.905 460 D CB -0.147 40.666 40.800 0.023 0.000 0.895 460 D HN 0.326 nan 8.370 nan 0.000 0.532 461 E N -0.420 119.788 120.200 0.013 0.000 2.481 461 E HA 0.191 4.541 4.350 0.000 0.000 0.198 461 E C 1.881 178.476 176.600 -0.009 0.000 1.027 461 E CA -0.282 56.127 56.400 0.016 0.000 0.900 461 E CB 0.393 30.100 29.700 0.011 0.000 0.993 461 E HN 0.296 nan 8.360 nan 0.000 0.482 462 I N 0.013 120.566 120.570 -0.029 0.000 2.179 462 I HA -0.180 3.990 4.170 0.000 0.000 0.242 462 I C 0.449 176.436 176.117 -0.217 0.000 1.088 462 I CA 1.145 62.363 61.300 -0.137 0.000 1.357 462 I CB 0.068 37.979 38.000 -0.147 0.000 1.051 462 I HN 0.095 nan 8.210 nan 0.000 0.409 463 W N 1.718 123.012 121.300 -0.009 0.000 2.314 463 W HA 0.470 5.130 4.660 0.000 0.000 0.310 463 W C 0.116 176.639 176.519 0.007 0.000 1.075 463 W CA -0.249 57.103 57.345 0.011 0.000 1.253 463 W CB 0.569 30.038 29.460 0.015 0.000 1.238 463 W HN -0.031 nan 8.180 nan 0.000 0.440 464 Q N 2.859 122.770 119.800 0.185 0.000 2.340 464 Q HA 0.424 4.764 4.340 0.000 0.000 0.268 464 Q C 0.234 176.307 176.000 0.121 0.000 1.031 464 Q CA -0.540 55.333 55.803 0.116 0.000 0.804 464 Q CB 1.596 30.366 28.738 0.055 0.000 1.286 464 Q HN 0.540 nan 8.270 nan 0.000 0.448 465 S N 2.553 118.309 115.700 0.094 0.000 2.589 465 S HA 0.212 4.682 4.470 0.000 0.000 0.265 465 S C -0.186 174.454 174.600 0.067 0.000 1.342 465 S CA -0.493 57.752 58.200 0.076 0.000 1.005 465 S CB 1.243 64.471 63.200 0.047 0.000 0.909 465 S HN 0.687 nan 8.310 nan 0.000 0.555 466 E N 0.967 121.207 120.200 0.066 0.000 2.199 466 E HA 0.568 4.918 4.350 0.000 0.000 0.265 466 E C -2.795 173.834 176.600 0.048 0.000 0.882 466 E CA -2.167 54.269 56.400 0.061 0.000 0.759 466 E CB 1.014 30.762 29.700 0.081 0.000 1.148 466 E HN 0.543 nan 8.360 nan 0.000 0.412 467 P HA 0.045 nan 4.420 nan 0.000 0.266 467 P C -0.743 176.576 177.300 0.031 0.000 1.195 467 P CA -0.118 63.000 63.100 0.029 0.000 0.768 467 P CB 0.501 32.215 31.700 0.023 0.000 0.838 468 E N 1.709 121.926 120.200 0.027 0.000 2.414 468 E HA 0.069 4.419 4.350 0.000 0.000 0.263 468 E C -0.070 176.542 176.600 0.020 0.000 1.000 468 E CA -0.265 56.151 56.400 0.027 0.000 0.914 468 E CB 0.397 30.110 29.700 0.022 0.000 0.948 468 E HN 0.379 nan 8.360 nan 0.000 0.444 469 S N 2.826 118.536 115.700 0.017 0.000 2.552 469 S HA -0.059 4.411 4.470 0.000 0.000 0.289 469 S C 1.170 175.776 174.600 0.009 0.000 1.304 469 S CA -0.051 58.156 58.200 0.012 0.000 1.063 469 S CB 0.792 63.993 63.200 0.003 0.000 0.848 469 S HN 0.534 nan 8.310 nan 0.000 0.499 470 V N 1.856 121.776 119.914 0.010 0.000 2.951 470 V HA 0.077 4.197 4.120 0.000 0.000 0.255 470 V C 1.428 177.526 176.094 0.007 0.000 1.088 470 V CA 1.432 63.737 62.300 0.009 0.000 1.109 470 V CB -0.520 31.309 31.823 0.010 0.000 0.724 470 V HN 0.813 nan 8.190 nan 0.000 0.471 471 D N 1.007 121.411 120.400 0.007 0.000 2.240 471 D HA 0.107 4.747 4.640 0.000 0.000 0.206 471 D C 0.753 177.050 176.300 -0.006 0.000 0.963 471 D CA 1.083 55.086 54.000 0.006 0.000 0.863 471 D CB 0.849 41.657 40.800 0.013 0.000 0.973 471 D HN 0.512 nan 8.370 nan 0.000 0.501 472 V N 3.788 123.694 119.914 -0.014 0.000 2.320 472 V HA 0.203 4.323 4.120 0.000 0.000 0.257 472 V C -2.387 173.694 176.094 -0.021 0.000 0.996 472 V CA -1.299 60.983 62.300 -0.031 0.000 0.928 472 V CB 1.237 33.025 31.823 -0.060 0.000 1.169 472 V HN -0.047 nan 8.190 nan 0.000 0.475 473 P HA 0.363 nan 4.420 nan 0.000 0.274 473 P C -0.405 176.894 177.300 -0.003 0.000 1.231 473 P CA -0.021 63.077 63.100 -0.003 0.000 0.790 473 P CB 1.604 33.304 31.700 -0.000 0.000 0.951 474 A N 3.193 126.017 122.820 0.007 0.000 2.249 474 A HA 0.281 4.601 4.320 0.000 0.000 0.314 474 A C 0.350 177.942 177.584 0.012 0.000 1.290 474 A CA -0.547 51.499 52.037 0.014 0.000 0.893 474 A CB 0.101 19.121 19.000 0.034 0.000 1.165 474 A HN 0.427 nan 8.150 nan 0.000 0.530 475 Q N 2.968 122.774 119.800 0.009 0.000 2.352 475 Q HA 0.271 4.611 4.340 0.000 0.000 0.260 475 Q C -2.207 173.799 176.000 0.011 0.000 0.976 475 Q CA -1.558 54.250 55.803 0.008 0.000 0.881 475 Q CB 0.581 29.322 28.738 0.006 0.000 1.235 475 Q HN 0.561 nan 8.270 nan 0.000 0.419 476 P HA 0.146 nan 4.420 nan 0.000 0.272 476 P C -0.302 177.001 177.300 0.005 0.000 1.230 476 P CA -0.301 62.802 63.100 0.005 0.000 0.788 476 P CB 0.731 32.431 31.700 0.001 0.000 0.949 477 I N 2.027 122.596 120.570 -0.000 0.000 2.352 477 I HA 0.173 4.343 4.170 0.000 0.000 0.290 477 I C 1.179 177.292 176.117 -0.007 0.000 1.036 477 I CA 0.182 61.482 61.300 -0.001 0.000 1.336 477 I CB 0.085 38.080 38.000 -0.008 0.000 1.407 477 I HN 0.410 nan 8.210 nan 0.000 0.497 478 T N 2.064 116.618 114.554 -0.000 0.000 2.932 478 T HA 0.810 5.160 4.350 0.000 0.000 0.289 478 T C 0.012 174.708 174.700 -0.006 0.000 1.039 478 T CA -0.686 61.413 62.100 -0.001 0.000 1.024 478 T CB 2.228 71.102 68.868 0.010 0.000 1.090 478 T HN 0.643 nan 8.240 nan 0.000 0.496 479 T N -1.272 113.274 114.554 -0.012 0.000 2.916 479 T HA 0.750 5.100 4.350 0.000 0.000 0.292 479 T C 0.231 174.936 174.700 0.009 0.000 1.064 479 T CA -0.727 61.360 62.100 -0.021 0.000 1.011 479 T CB 1.350 70.180 68.868 -0.064 0.000 1.152 479 T HN 1.010 nan 8.240 nan 0.000 0.510 480 T N -0.682 113.885 114.554 0.021 0.000 2.902 480 T HA 0.437 4.787 4.350 0.000 0.000 0.280 480 T C 0.824 175.583 174.700 0.099 0.000 0.992 480 T CA -0.864 61.282 62.100 0.077 0.000 1.015 480 T CB 0.737 69.657 68.868 0.087 0.000 1.044 480 T HN 0.516 nan 8.240 nan 0.000 0.520 481 F N 0.744 120.718 119.950 0.040 0.000 2.091 481 F HA -0.049 4.478 4.527 0.000 0.000 0.299 481 F C 1.953 177.821 175.800 0.113 0.000 1.103 481 F CA 1.514 59.575 58.000 0.103 0.000 1.228 481 F CB -0.481 38.585 39.000 0.111 0.000 0.984 481 F HN 0.507 nan 8.300 nan 0.000 0.477 482 L N -0.167 121.178 121.223 0.204 0.000 2.056 482 L HA -0.205 4.135 4.340 0.000 0.000 0.207 482 L C 2.390 179.266 176.870 0.011 0.000 1.078 482 L CA 1.637 56.546 54.840 0.115 0.000 0.749 482 L CB -0.775 41.380 42.059 0.159 0.000 0.901 482 L HN 0.166 nan 8.230 nan 0.000 0.433 483 E N -0.062 120.139 120.200 0.002 0.000 2.085 483 E HA -0.238 4.112 4.350 0.000 0.000 0.194 483 E C 2.353 178.849 176.600 -0.173 0.000 0.994 483 E CA 1.170 57.535 56.400 -0.058 0.000 0.801 483 E CB -0.028 29.642 29.700 -0.051 0.000 0.743 483 E HN 0.391 nan 8.360 nan 0.000 0.453 484 R N -0.478 119.851 120.500 -0.285 0.000 2.092 484 R HA -0.057 4.283 4.340 0.000 0.000 0.231 484 R C 1.780 177.687 176.300 -0.654 0.000 1.119 484 R CA 1.046 56.835 56.100 -0.518 0.000 0.970 484 R CB 0.043 29.904 30.300 -0.732 0.000 0.864 484 R HN 0.293 nan 8.270 nan 0.000 0.440 485 H N -0.926 117.949 119.070 -0.324 0.000 2.874 485 H HA 0.203 4.759 4.556 0.000 0.000 0.264 485 H C 0.338 175.559 175.328 -0.180 0.000 1.007 485 H CA -0.206 55.650 56.048 -0.321 0.000 1.207 485 H CB 0.441 29.850 29.762 -0.588 0.000 1.487 485 H HN 0.027 nan 8.280 nan 0.000 0.505 486 L N 4.461 125.664 121.223 -0.034 0.000 2.525 486 L HA 0.036 4.376 4.340 0.000 0.000 0.278 486 L C -1.658 175.194 176.870 -0.031 0.000 1.218 486 L CA -1.322 53.521 54.840 0.006 0.000 0.878 486 L CB 0.294 42.391 42.059 0.065 0.000 1.127 486 L HN -0.006 nan 8.230 nan 0.000 0.492 487 P HA 0.111 nan 4.420 nan 0.000 0.274 487 P C -0.610 176.636 177.300 -0.090 0.000 1.237 487 P CA -0.581 62.482 63.100 -0.061 0.000 0.793 487 P CB 1.010 32.674 31.700 -0.060 0.000 0.977 488 S N 0.229 115.854 115.700 -0.126 0.000 2.617 488 S HA 0.089 4.559 4.470 0.000 0.000 0.259 488 S C 1.518 175.968 174.600 -0.250 0.000 1.301 488 S CA -0.551 57.546 58.200 -0.173 0.000 0.984 488 S CB -0.356 62.738 63.200 -0.178 0.000 0.954 488 S HN 0.219 nan 8.310 nan 0.000 0.572 489 V N 2.351 122.045 119.914 -0.367 0.000 2.255 489 V HA -0.077 4.043 4.120 0.000 0.000 0.247 489 V C -0.436 175.227 176.094 -0.719 0.000 1.051 489 V CA 1.969 63.961 62.300 -0.514 0.000 1.018 489 V CB -1.919 29.576 31.823 -0.547 0.000 0.641 489 V HN 0.803 nan 8.190 nan 0.000 0.445 490 P HA -0.102 nan 4.420 nan 0.000 0.218 490 P C 1.773 178.865 177.300 -0.346 0.000 1.149 490 P CA 1.932 64.580 63.100 -0.752 0.000 0.817 490 P CB -0.310 31.062 31.700 -0.546 0.000 0.785 491 G N 0.904 109.541 108.800 -0.271 0.000 2.446 491 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 491 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 491 G C 1.529 176.346 174.900 -0.138 0.000 1.168 491 G CA 0.796 45.800 45.100 -0.159 0.000 0.771 491 G HN 0.250 nan 8.290 nan 0.000 0.551 492 L N 0.496 121.623 121.223 -0.161 0.000 2.046 492 L HA 0.064 4.404 4.340 0.000 0.000 0.208 492 L C 2.721 179.523 176.870 -0.113 0.000 1.077 492 L CA 1.382 56.151 54.840 -0.118 0.000 0.747 492 L CB -0.394 41.598 42.059 -0.112 0.000 0.896 492 L HN 0.232 nan 8.230 nan 0.000 0.432 493 L N -1.113 120.012 121.223 -0.163 0.000 2.131 493 L HA -0.179 4.161 4.340 0.000 0.000 0.210 493 L C 2.742 179.565 176.870 -0.079 0.000 1.092 493 L CA 1.063 55.829 54.840 -0.123 0.000 0.759 493 L CB -0.526 41.433 42.059 -0.168 0.000 0.903 493 L HN 0.238 nan 8.230 nan 0.000 0.435 494 R N -0.396 120.053 120.500 -0.086 0.000 2.092 494 R HA -0.135 4.205 4.340 0.000 0.000 0.231 494 R C 2.224 178.501 176.300 -0.039 0.000 1.119 494 R CA 1.023 57.092 56.100 -0.051 0.000 0.970 494 R CB -0.306 29.964 30.300 -0.050 0.000 0.864 494 R HN 0.176 nan 8.270 nan 0.000 0.440 495 L N 0.429 121.625 121.223 -0.045 0.000 2.083 495 L HA -0.156 4.184 4.340 0.000 0.000 0.209 495 L C 2.016 178.871 176.870 -0.025 0.000 1.083 495 L CA 1.523 56.344 54.840 -0.032 0.000 0.752 495 L CB -0.261 41.779 42.059 -0.033 0.000 0.899 495 L HN 0.096 nan 8.230 nan 0.000 0.433 496 I N -1.110 119.442 120.570 -0.030 0.000 2.286 496 I HA -0.157 4.013 4.170 0.000 0.000 0.245 496 I C 2.492 178.600 176.117 -0.014 0.000 1.104 496 I CA 1.396 62.684 61.300 -0.020 0.000 1.397 496 I CB -0.975 37.012 38.000 -0.022 0.000 1.072 496 I HN 0.252 nan 8.210 nan 0.000 0.417 497 G N 0.546 109.337 108.800 -0.016 0.000 2.469 497 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 497 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 497 G C 1.729 176.626 174.900 -0.006 0.000 1.150 497 G CA 0.837 45.932 45.100 -0.008 0.000 0.763 497 G HN 0.294 nan 8.290 nan 0.000 0.561 498 L N 0.231 121.448 121.223 -0.009 0.000 2.027 498 L HA -0.060 4.280 4.340 0.000 0.000 0.206 498 L C 3.223 180.090 176.870 -0.005 0.000 1.074 498 L CA 1.650 56.485 54.840 -0.007 0.000 0.745 498 L CB -0.655 41.398 42.059 -0.009 0.000 0.898 498 L HN 0.197 nan 8.230 nan 0.000 0.433 499 T N -1.690 112.861 114.554 -0.006 0.000 2.867 499 T HA -0.136 4.214 4.350 0.000 0.000 0.268 499 T C 1.823 176.522 174.700 -0.002 0.000 1.057 499 T CA 1.643 63.741 62.100 -0.004 0.000 1.136 499 T CB -0.254 68.611 68.868 -0.005 0.000 0.874 499 T HN 0.321 nan 8.240 nan 0.000 0.466 500 T N 1.720 116.273 114.554 -0.002 0.000 2.821 500 T HA 0.141 4.491 4.350 0.000 0.000 0.267 500 T C 1.402 176.102 174.700 0.001 0.000 1.046 500 T CA 1.100 63.200 62.100 -0.000 0.000 1.139 500 T CB -0.795 68.073 68.868 0.001 0.000 0.871 500 T HN 0.568 nan 8.240 nan 0.000 0.454 501 I N 0.000 120.570 120.570 0.000 0.000 2.984 501 I HA 0.000 4.170 4.170 0.000 0.000 0.288 501 I CA 0.000 61.301 61.300 0.001 0.000 1.566 501 I CB 0.000 38.001 38.000 0.001 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494