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 3abo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLKTTLFGN VYQFKDVKEV LAKANELRSG DVLAGVAAAS SQERVAAKQV DATA SEQUENCE LSEMTVADIR NNPVIAYEDD CVTRLIQDDV NETAYNQIKN WSISELREYV DATA SEQUENCE LSDETSVDDI AFTRKGLTSE VVAAVAKICS NADLIYGAKK MPVIKKANTT DATA SEQUENCE IGIPGTFSAR LQPNDTRDDV QSIAAQIYEG LSFGVGDAVI GVNPVTDDVE DATA SEQUENCE NLSRVLDTIY GVIDKFNIPT QGCVLAHVTT QIEAIRRGAP GGLIFQSICG DATA SEQUENCE SEKGLKEFGV ELAMLDEARA VGAEFNRIAG ENCLYFETGQ GSALSAGANF DATA SEQUENCE GADQVTMEAR NYGLARHYDP FIVNTVVGFI GPEYLYNDRQ IIRAGLEDHF DATA SEQUENCE MGKLSGISMG CDCCYTNHAD ADQNLNENLM ILLATAGCNY IMGMPLGDDI DATA SEQUENCE MLNYQTTAFH DTATVRQLLN LRPSPEFERW LESMGIMANG RLTKRAGDPS DATA SEQUENCE LFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 K N 3.826 124.253 120.400 0.045 0.000 2.234 2 K HA 0.490 4.810 4.320 0.000 0.000 0.282 2 K C 0.147 176.796 176.600 0.081 0.000 1.039 2 K CA -0.274 56.047 56.287 0.057 0.000 0.928 2 K CB 1.427 33.959 32.500 0.054 0.000 1.039 2 K HN 0.700 nan 8.250 nan 0.000 0.470 3 L N 2.593 123.875 121.223 0.099 0.000 2.984 3 L HA 0.243 4.583 4.340 0.000 0.000 0.246 3 L C 0.102 177.100 176.870 0.213 0.000 1.268 3 L CA -0.061 54.876 54.840 0.161 0.000 1.054 3 L CB 0.141 42.287 42.059 0.144 0.000 1.393 3 L HN 0.451 nan 8.230 nan 0.000 0.532 4 K N 0.480 120.980 120.400 0.168 0.000 2.575 4 K HA 0.419 4.739 4.320 0.000 0.000 0.255 4 K C -0.865 175.802 176.600 0.112 0.000 0.953 4 K CA -0.293 56.063 56.287 0.115 0.000 0.840 4 K CB 1.814 34.344 32.500 0.050 0.000 1.303 4 K HN 0.053 nan 8.250 nan 0.000 0.438 5 T N -1.218 113.415 114.554 0.130 0.000 2.864 5 T HA 0.476 4.826 4.350 0.000 0.000 0.289 5 T C -0.574 174.190 174.700 0.106 0.000 1.082 5 T CA -0.739 61.420 62.100 0.098 0.000 1.009 5 T CB 1.778 70.699 68.868 0.089 0.000 1.234 5 T HN 0.351 nan 8.240 nan 0.000 0.526 6 T N 0.985 115.582 114.554 0.072 0.000 2.823 6 T HA 0.630 4.980 4.350 0.000 0.000 0.279 6 T C -1.132 173.608 174.700 0.066 0.000 0.998 6 T CA -0.875 61.273 62.100 0.080 0.000 0.994 6 T CB 0.370 69.254 68.868 0.028 0.000 0.960 6 T HN 0.633 nan 8.240 nan 0.000 0.448 7 L N 6.169 127.481 121.223 0.147 0.000 2.372 7 L HA 0.470 4.810 4.340 0.000 0.000 0.274 7 L C -0.562 176.348 176.870 0.066 0.000 0.988 7 L CA -0.925 53.906 54.840 -0.014 0.000 0.833 7 L CB 0.617 42.680 42.059 0.008 0.000 1.236 7 L HN 1.041 nan 8.230 nan 0.000 0.410 8 F N 4.030 124.039 119.950 0.099 0.000 3.090 8 F HA -0.283 4.244 4.527 -0.000 0.000 0.282 8 F C 1.437 177.268 175.800 0.052 0.000 0.923 8 F CA 0.833 58.874 58.000 0.069 0.000 0.977 8 F CB -1.597 37.445 39.000 0.071 0.000 0.954 8 F HN 0.845 nan 8.300 nan 0.000 0.695 9 G N -1.084 107.802 108.800 0.144 0.000 2.217 9 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 9 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 9 G C -0.024 174.901 174.900 0.040 0.000 0.990 9 G CA 0.064 45.214 45.100 0.082 0.000 0.627 9 G HN 0.433 nan 8.290 nan 0.000 0.522 10 N N 0.612 119.343 118.700 0.052 0.000 2.419 10 N HA 0.486 5.226 4.740 0.000 0.000 0.277 10 N C 0.074 175.478 175.510 -0.177 0.000 1.006 10 N CA -0.231 52.767 53.050 -0.088 0.000 0.923 10 N CB 2.098 40.507 38.487 -0.129 0.000 1.140 10 N HN 0.095 nan 8.380 nan 0.000 0.488 11 V N 3.525 123.305 119.914 -0.223 0.000 2.470 11 V HA 0.093 4.213 4.120 0.000 0.000 0.276 11 V C -0.480 175.396 176.094 -0.364 0.000 1.040 11 V CA -0.053 62.139 62.300 -0.181 0.000 1.008 11 V CB -0.635 31.114 31.823 -0.123 0.000 0.990 11 V HN 0.458 nan 8.190 nan 0.000 0.477 12 Y N 3.855 124.073 120.300 -0.137 0.000 2.342 12 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 12 Y C 0.273 175.892 175.900 -0.469 0.000 0.965 12 Y CA -0.358 57.562 58.100 -0.300 0.000 1.159 12 Y CB 1.556 39.872 38.460 -0.240 0.000 1.157 12 Y HN 0.592 nan 8.280 nan 0.000 0.486 13 Q N 3.320 122.858 119.800 -0.437 0.000 2.316 13 Q HA 0.617 4.957 4.340 0.000 0.000 0.264 13 Q C -1.867 173.791 176.000 -0.570 0.000 0.987 13 Q CA -0.425 55.157 55.803 -0.369 0.000 0.852 13 Q CB 0.989 29.626 28.738 -0.168 0.000 1.287 13 Q HN 0.547 nan 8.270 nan 0.000 0.448 14 F N 1.540 121.527 119.950 0.063 0.000 2.538 14 F HA 0.438 4.965 4.527 -0.000 0.000 0.325 14 F C 1.110 176.932 175.800 0.037 0.000 1.066 14 F CA -0.978 57.053 58.000 0.051 0.000 0.946 14 F CB 1.500 40.529 39.000 0.049 0.000 1.199 14 F HN 0.559 nan 8.300 nan 0.000 0.473 15 K N -0.168 120.364 120.400 0.220 0.000 2.076 15 K HA -0.037 4.283 4.320 0.000 0.000 0.204 15 K C -0.618 176.048 176.600 0.109 0.000 1.051 15 K CA 1.551 57.912 56.287 0.124 0.000 0.949 15 K CB 0.108 32.665 32.500 0.096 0.000 0.726 15 K HN 0.871 nan 8.250 nan 0.000 0.443 16 D N -3.151 117.318 120.400 0.115 0.000 2.677 16 D HA 0.059 4.699 4.640 0.000 0.000 0.298 16 D C 0.672 177.005 176.300 0.055 0.000 1.250 16 D CA -0.724 53.321 54.000 0.074 0.000 0.888 16 D CB 0.972 41.803 40.800 0.052 0.000 1.397 16 D HN -0.237 nan 8.370 nan 0.000 0.461 17 V N -0.093 119.839 119.914 0.031 0.000 2.332 17 V HA -0.240 3.880 4.120 0.000 0.000 0.248 17 V C 2.409 178.495 176.094 -0.012 0.000 1.055 17 V CA 2.146 64.449 62.300 0.005 0.000 1.038 17 V CB -0.742 31.086 31.823 0.008 0.000 0.651 17 V HN 0.645 nan 8.190 nan 0.000 0.450 18 K N 0.020 120.422 120.400 0.003 0.000 2.063 18 K HA -0.268 4.052 4.320 0.000 0.000 0.208 18 K C 2.283 178.877 176.600 -0.010 0.000 1.048 18 K CA 2.068 58.356 56.287 0.001 0.000 0.928 18 K CB -0.144 32.367 32.500 0.019 0.000 0.713 18 K HN 0.579 nan 8.250 nan 0.000 0.442 19 E N 0.011 120.214 120.200 0.004 0.000 2.106 19 E HA -0.135 4.215 4.350 0.000 0.000 0.192 19 E C 1.857 178.375 176.600 -0.137 0.000 0.984 19 E CA 0.930 57.330 56.400 0.000 0.000 0.806 19 E CB 0.228 29.988 29.700 0.100 0.000 0.750 19 E HN 0.132 nan 8.360 nan 0.000 0.458 20 V N 1.315 121.106 119.914 -0.205 0.000 2.358 20 V HA -0.258 3.862 4.120 0.000 0.000 0.246 20 V C 2.436 178.379 176.094 -0.251 0.000 1.047 20 V CA 1.325 63.386 62.300 -0.399 0.000 1.035 20 V CB -0.416 31.240 31.823 -0.279 0.000 0.658 20 V HN 0.315 nan 8.190 nan 0.000 0.452 21 L N 0.092 121.237 121.223 -0.130 0.000 2.046 21 L HA -0.178 4.162 4.340 0.000 0.000 0.208 21 L C 2.711 179.537 176.870 -0.072 0.000 1.077 21 L CA 1.674 56.467 54.840 -0.079 0.000 0.747 21 L CB -0.745 41.290 42.059 -0.040 0.000 0.896 21 L HN 0.363 nan 8.230 nan 0.000 0.432 22 A N -0.156 122.624 122.820 -0.067 0.000 1.898 22 A HA -0.177 4.143 4.320 0.000 0.000 0.216 22 A C 2.264 179.819 177.584 -0.049 0.000 1.181 22 A CA 1.489 53.503 52.037 -0.038 0.000 0.620 22 A CB -0.249 18.743 19.000 -0.013 0.000 0.819 22 A HN 0.312 nan 8.150 nan 0.000 0.442 23 K N -0.507 119.833 120.400 -0.099 0.000 2.400 23 K HA 0.227 4.547 4.320 0.000 0.000 0.194 23 K C 1.850 178.385 176.600 -0.108 0.000 1.033 23 K CA 0.582 56.816 56.287 -0.087 0.000 1.021 23 K CB -0.005 32.437 32.500 -0.098 0.000 0.808 23 K HN 0.414 nan 8.250 nan 0.000 0.505 24 A N 1.367 124.104 122.820 -0.138 0.000 2.119 24 A HA -0.029 4.291 4.320 0.000 0.000 0.216 24 A C 0.561 178.112 177.584 -0.054 0.000 1.152 24 A CA 0.250 52.223 52.037 -0.107 0.000 0.708 24 A CB -0.219 18.710 19.000 -0.118 0.000 0.805 24 A HN 0.182 nan 8.150 nan 0.000 0.460 25 N N 2.145 120.823 118.700 -0.037 0.000 2.356 25 N HA 0.021 4.761 4.740 0.000 0.000 0.252 25 N C -0.039 175.470 175.510 -0.003 0.000 1.241 25 N CA 0.314 53.358 53.050 -0.010 0.000 0.861 25 N CB 0.248 38.738 38.487 0.004 0.000 1.075 25 N HN 0.304 nan 8.380 nan 0.000 0.461 26 E N 1.017 121.220 120.200 0.005 0.000 2.481 26 E HA -0.095 4.255 4.350 0.000 0.000 0.263 26 E C 0.330 176.945 176.600 0.026 0.000 0.992 26 E CA -0.086 56.323 56.400 0.015 0.000 0.938 26 E CB 0.506 30.218 29.700 0.019 0.000 0.933 26 E HN 0.383 nan 8.360 nan 0.000 0.453 27 L N 4.254 125.494 121.223 0.028 0.000 2.628 27 L HA -0.070 4.270 4.340 0.000 0.000 0.274 27 L C 0.653 177.554 176.870 0.050 0.000 1.209 27 L CA 1.046 55.907 54.840 0.035 0.000 0.930 27 L CB -0.248 41.831 42.059 0.032 0.000 1.183 27 L HN 0.570 nan 8.230 nan 0.000 0.492 28 R N 1.925 122.458 120.500 0.056 0.000 2.836 28 R HA 0.275 4.615 4.340 0.000 0.000 0.269 28 R C 0.181 176.525 176.300 0.074 0.000 1.010 28 R CA -0.496 55.651 56.100 0.078 0.000 0.930 28 R CB 1.134 31.488 30.300 0.090 0.000 1.218 28 R HN 0.449 nan 8.270 nan 0.000 0.473 29 S N 0.307 116.061 115.700 0.091 0.000 2.423 29 S HA -0.042 4.428 4.470 0.000 0.000 0.231 29 S C 1.616 176.265 174.600 0.082 0.000 1.014 29 S CA 1.464 59.698 58.200 0.057 0.000 0.965 29 S CB -0.501 62.736 63.200 0.062 0.000 0.785 29 S HN 0.742 nan 8.310 nan 0.000 0.495 30 G N 0.693 109.581 108.800 0.148 0.000 2.403 30 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 30 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 30 G C 1.174 176.158 174.900 0.141 0.000 1.154 30 G CA 0.787 46.024 45.100 0.228 0.000 0.784 30 G HN 0.482 nan 8.290 nan 0.000 0.538 31 D N 0.373 120.829 120.400 0.092 0.000 2.149 31 D HA -0.062 4.578 4.640 0.000 0.000 0.201 31 D C 2.794 179.125 176.300 0.051 0.000 0.972 31 D CA 0.500 54.536 54.000 0.061 0.000 0.835 31 D CB -0.234 40.594 40.800 0.046 0.000 0.966 31 D HN 0.194 nan 8.370 nan 0.000 0.476 32 V N 1.270 121.210 119.914 0.045 0.000 2.295 32 V HA -0.218 3.902 4.120 0.000 0.000 0.246 32 V C 2.503 178.616 176.094 0.031 0.000 1.049 32 V CA 1.138 63.455 62.300 0.029 0.000 1.024 32 V CB -0.526 31.302 31.823 0.008 0.000 0.648 32 V HN 0.143 nan 8.190 nan 0.000 0.447 33 L N 1.150 122.400 121.223 0.044 0.000 2.046 33 L HA -0.053 4.287 4.340 0.000 0.000 0.208 33 L C 2.332 179.238 176.870 0.059 0.000 1.077 33 L CA 2.348 57.218 54.840 0.049 0.000 0.747 33 L CB -0.815 41.284 42.059 0.068 0.000 0.896 33 L HN 0.206 nan 8.230 nan 0.000 0.432 34 A N -0.892 121.970 122.820 0.070 0.000 2.119 34 A HA 0.268 4.588 4.320 0.000 0.000 0.217 34 A C 1.842 179.448 177.584 0.037 0.000 1.153 34 A CA 0.868 52.937 52.037 0.052 0.000 0.692 34 A CB -1.018 18.011 19.000 0.048 0.000 0.799 34 A HN 0.979 nan 8.150 nan 0.000 0.458 35 G N -1.791 107.031 108.800 0.037 0.000 2.136 35 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 35 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 35 G C 0.851 175.775 174.900 0.040 0.000 0.989 35 G CA 0.854 45.974 45.100 0.034 0.000 0.682 35 G HN 1.658 nan 8.290 nan 0.000 0.522 36 V N -3.283 116.656 119.914 0.041 0.000 3.528 36 V HA 0.801 4.921 4.120 0.000 0.000 0.294 36 V C 1.348 177.467 176.094 0.042 0.000 1.404 36 V CA 0.902 63.227 62.300 0.041 0.000 1.065 36 V CB 0.061 31.903 31.823 0.033 0.000 0.904 36 V HN 1.603 nan 8.190 nan 0.000 0.435 37 A N 1.265 124.110 122.820 0.042 0.000 2.366 37 A HA 0.769 5.089 4.320 0.000 0.000 0.249 37 A C 0.883 178.500 177.584 0.056 0.000 1.084 37 A CA 0.322 52.383 52.037 0.040 0.000 0.794 37 A CB 0.084 19.106 19.000 0.037 0.000 1.034 37 A HN 1.395 nan 8.150 nan 0.000 0.491 38 A N 0.036 122.888 122.820 0.053 0.000 2.483 38 A HA 0.457 4.777 4.320 0.000 0.000 0.238 38 A C 1.369 178.999 177.584 0.077 0.000 1.070 38 A CA 0.386 52.471 52.037 0.081 0.000 0.770 38 A CB -0.215 18.822 19.000 0.061 0.000 1.008 38 A HN 1.969 nan 8.150 nan 0.000 0.497 39 A N 1.585 124.465 122.820 0.099 0.000 2.067 39 A HA 0.389 4.709 4.320 0.000 0.000 0.217 39 A C 1.190 178.819 177.584 0.075 0.000 1.156 39 A CA 1.405 53.492 52.037 0.082 0.000 0.683 39 A CB -0.470 18.586 19.000 0.092 0.000 0.808 39 A HN 1.925 nan 8.150 nan 0.000 0.455 40 S N -3.639 112.111 115.700 0.083 0.000 2.625 40 S HA 0.462 4.932 4.470 0.000 0.000 0.271 40 S C 0.526 175.158 174.600 0.052 0.000 1.161 40 S CA 0.277 58.520 58.200 0.072 0.000 0.820 40 S CB 0.965 64.225 63.200 0.100 0.000 1.137 40 S HN -0.005 nan 8.310 nan 0.000 0.470 41 S N 0.102 115.829 115.700 0.045 0.000 2.382 41 S HA -0.103 4.367 4.470 0.000 0.000 0.228 41 S C 1.749 176.358 174.600 0.016 0.000 1.027 41 S CA 1.766 59.985 58.200 0.032 0.000 0.991 41 S CB -0.566 62.657 63.200 0.038 0.000 0.823 41 S HN 0.703 nan 8.310 nan 0.000 0.469 42 Q N 0.792 120.610 119.800 0.030 0.000 2.119 42 Q HA 0.001 4.341 4.340 0.000 0.000 0.201 42 Q C 2.098 177.921 176.000 -0.296 0.000 0.972 42 Q CA 1.153 56.942 55.803 -0.024 0.000 0.847 42 Q CB -0.116 28.702 28.738 0.134 0.000 0.903 42 Q HN 0.537 nan 8.270 nan 0.000 0.433 43 E N 0.276 120.348 120.200 -0.213 0.000 2.152 43 E HA -0.187 4.163 4.350 0.000 0.000 0.192 43 E C 1.948 178.526 176.600 -0.036 0.000 0.983 43 E CA 0.412 56.686 56.400 -0.210 0.000 0.818 43 E CB 0.113 29.886 29.700 0.121 0.000 0.758 43 E HN 0.185 nan 8.360 nan 0.000 0.467 44 R N 0.125 120.606 120.500 -0.031 0.000 2.083 44 R HA -0.143 4.197 4.340 0.000 0.000 0.237 44 R C 2.193 178.455 176.300 -0.064 0.000 1.137 44 R CA 1.686 57.766 56.100 -0.034 0.000 0.951 44 R CB -0.182 30.110 30.300 -0.015 0.000 0.851 44 R HN 0.055 nan 8.270 nan 0.000 0.434 45 V N 0.921 120.788 119.914 -0.077 0.000 2.427 45 V HA -0.153 3.967 4.120 0.000 0.000 0.248 45 V C 2.456 178.491 176.094 -0.098 0.000 1.051 45 V CA 1.737 63.990 62.300 -0.078 0.000 1.048 45 V CB -0.637 31.149 31.823 -0.061 0.000 0.666 45 V HN 0.566 nan 8.190 nan 0.000 0.456 46 A N 0.244 122.969 122.820 -0.159 0.000 1.902 46 A HA -0.133 4.187 4.320 0.000 0.000 0.217 46 A C 2.432 180.068 177.584 0.087 0.000 1.181 46 A CA 2.110 54.099 52.037 -0.080 0.000 0.623 46 A CB -0.775 18.030 19.000 -0.324 0.000 0.818 46 A HN 0.562 nan 8.150 nan 0.000 0.443 47 A N -0.408 122.411 122.820 -0.002 0.000 1.933 47 A HA -0.153 4.167 4.320 0.000 0.000 0.218 47 A C 2.117 179.581 177.584 -0.201 0.000 1.175 47 A CA 1.786 53.608 52.037 -0.360 0.000 0.628 47 A CB -0.406 18.275 19.000 -0.533 0.000 0.814 47 A HN 0.536 nan 8.150 nan 0.000 0.444 48 K N -0.886 119.445 120.400 -0.114 0.000 2.057 48 K HA -0.182 4.138 4.320 0.000 0.000 0.207 48 K C 2.397 178.967 176.600 -0.050 0.000 1.049 48 K CA 1.571 57.812 56.287 -0.076 0.000 0.931 48 K CB -0.129 32.337 32.500 -0.057 0.000 0.714 48 K HN 0.662 nan 8.250 nan 0.000 0.440 49 Q N 0.680 120.458 119.800 -0.036 0.000 2.083 49 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 49 Q C 2.060 178.063 176.000 0.005 0.000 0.969 49 Q CA 0.989 56.782 55.803 -0.016 0.000 0.838 49 Q CB 0.226 28.953 28.738 -0.018 0.000 0.900 49 Q HN 0.082 nan 8.270 nan 0.000 0.436 50 V N 1.384 121.313 119.914 0.026 0.000 2.287 50 V HA -0.288 3.832 4.120 0.000 0.000 0.248 50 V C 2.380 178.476 176.094 0.004 0.000 1.053 50 V CA 1.627 63.954 62.300 0.046 0.000 1.027 50 V CB -0.655 31.235 31.823 0.112 0.000 0.646 50 V HN 0.384 nan 8.190 nan 0.000 0.447 51 L N 1.108 122.306 121.223 -0.042 0.000 2.012 51 L HA -0.186 4.154 4.340 0.000 0.000 0.210 51 L C 2.751 179.620 176.870 -0.002 0.000 1.073 51 L CA 2.599 57.418 54.840 -0.034 0.000 0.748 51 L CB -0.810 41.213 42.059 -0.060 0.000 0.891 51 L HN 0.548 nan 8.230 nan 0.000 0.431 52 S N -1.836 113.863 115.700 -0.002 0.000 2.419 52 S HA -0.133 4.337 4.470 0.000 0.000 0.233 52 S C 1.754 176.365 174.600 0.019 0.000 1.016 52 S CA 1.090 59.296 58.200 0.010 0.000 0.974 52 S CB -0.452 62.748 63.200 0.000 0.000 0.786 52 S HN 0.536 nan 8.310 nan 0.000 0.492 53 E N 0.511 120.722 120.200 0.018 0.000 2.400 53 E HA 0.268 4.618 4.350 0.000 0.000 0.195 53 E C 0.572 177.191 176.600 0.031 0.000 1.012 53 E CA 0.041 56.455 56.400 0.023 0.000 0.875 53 E CB -0.100 29.613 29.700 0.023 0.000 0.859 53 E HN 0.620 nan 8.360 nan 0.000 0.498 54 M N 0.731 120.350 119.600 0.032 0.000 2.248 54 M HA 0.009 4.489 4.480 0.000 0.000 0.337 54 M C 0.852 177.181 176.300 0.048 0.000 1.121 54 M CA 0.562 55.884 55.300 0.037 0.000 1.155 54 M CB 0.599 33.218 32.600 0.030 0.000 1.514 54 M HN -0.174 nan 8.290 nan 0.000 0.452 55 T N 0.782 115.366 114.554 0.050 0.000 2.912 55 T HA 0.282 4.632 4.350 0.000 0.000 0.280 55 T C 1.189 175.927 174.700 0.063 0.000 0.989 55 T CA -0.867 61.270 62.100 0.062 0.000 0.995 55 T CB 1.141 70.039 68.868 0.049 0.000 1.077 55 T HN 0.449 nan 8.240 nan 0.000 0.531 56 V N 2.456 122.408 119.914 0.063 0.000 2.407 56 V HA -0.115 4.005 4.120 0.000 0.000 0.248 56 V C 2.811 178.967 176.094 0.103 0.000 1.055 56 V CA 2.284 64.620 62.300 0.061 0.000 1.049 56 V CB -1.244 30.573 31.823 -0.009 0.000 0.662 56 V HN 0.968 nan 8.190 nan 0.000 0.455 57 A N -0.084 122.777 122.820 0.070 0.000 1.933 57 A HA -0.255 4.065 4.320 0.000 0.000 0.218 57 A C 1.989 179.634 177.584 0.102 0.000 1.175 57 A CA 2.002 54.125 52.037 0.143 0.000 0.628 57 A CB -0.606 18.437 19.000 0.071 0.000 0.814 57 A HN 0.539 nan 8.150 nan 0.000 0.444 58 D N 0.182 120.621 120.400 0.065 0.000 2.123 58 D HA -0.144 4.496 4.640 0.000 0.000 0.196 58 D C 1.884 178.209 176.300 0.042 0.000 0.992 58 D CA 1.303 55.331 54.000 0.047 0.000 0.833 58 D CB -0.239 40.585 40.800 0.041 0.000 0.954 58 D HN 0.423 nan 8.370 nan 0.000 0.455 59 I N 0.305 120.904 120.570 0.049 0.000 2.333 59 I HA -0.080 4.090 4.170 0.000 0.000 0.246 59 I C 2.419 178.553 176.117 0.028 0.000 1.106 59 I CA 0.491 61.812 61.300 0.036 0.000 1.411 59 I CB -0.884 37.140 38.000 0.041 0.000 1.082 59 I HN 0.000 nan 8.210 nan 0.000 0.420 60 R N 1.662 122.192 120.500 0.050 0.000 2.091 60 R HA -0.158 4.182 4.340 0.000 0.000 0.238 60 R C 1.405 177.687 176.300 -0.030 0.000 1.136 60 R CA 1.465 57.569 56.100 0.007 0.000 0.959 60 R CB -0.150 30.170 30.300 0.033 0.000 0.856 60 R HN 0.375 nan 8.270 nan 0.000 0.437 61 N N 0.812 119.511 118.700 -0.001 0.000 2.398 61 N HA -0.004 4.736 4.740 0.000 0.000 0.188 61 N C -0.500 175.002 175.510 -0.014 0.000 1.122 61 N CA 0.359 53.398 53.050 -0.019 0.000 0.866 61 N CB 0.210 38.699 38.487 0.002 0.000 0.970 61 N HN 0.199 nan 8.380 nan 0.000 0.462 62 N N 1.585 120.282 118.700 -0.006 0.000 2.841 62 N HA 0.206 4.946 4.740 0.000 0.000 0.257 62 N C -2.736 172.766 175.510 -0.014 0.000 1.396 62 N CA -0.820 52.225 53.050 -0.008 0.000 0.823 62 N CB 2.044 40.533 38.487 0.002 0.000 1.162 62 N HN 0.114 nan 8.380 nan 0.000 0.503 63 P HA 0.034 nan 4.420 nan 0.000 0.272 63 P C 1.351 178.624 177.300 -0.044 0.000 1.223 63 P CA -0.293 62.786 63.100 -0.035 0.000 0.784 63 P CB 1.308 32.983 31.700 -0.041 0.000 0.923 64 V N -0.819 119.066 119.914 -0.050 0.000 2.951 64 V HA 0.071 4.191 4.120 0.000 0.000 0.255 64 V C 0.925 176.968 176.094 -0.085 0.000 1.088 64 V CA 0.920 63.196 62.300 -0.040 0.000 1.109 64 V CB -1.024 30.790 31.823 -0.016 0.000 0.724 64 V HN 0.253 nan 8.190 nan 0.000 0.471 65 I N 1.065 121.542 120.570 -0.155 0.000 2.509 65 I HA 0.772 4.942 4.170 0.000 0.000 0.293 65 I C 0.429 176.422 176.117 -0.207 0.000 1.020 65 I CA -0.522 60.604 61.300 -0.289 0.000 1.088 65 I CB 1.571 39.266 38.000 -0.509 0.000 1.267 65 I HN 0.100 nan 8.210 nan 0.000 0.430 66 A N 4.059 126.766 122.820 -0.189 0.000 2.346 66 A HA 0.191 4.511 4.320 0.000 0.000 0.252 66 A C 0.721 178.266 177.584 -0.064 0.000 1.089 66 A CA 0.081 52.065 52.037 -0.088 0.000 0.797 66 A CB -0.025 18.936 19.000 -0.064 0.000 1.047 66 A HN 0.839 nan 8.150 nan 0.000 0.494 67 Y N 0.227 120.457 120.300 -0.116 0.000 2.165 67 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 67 Y C 2.009 177.847 175.900 -0.103 0.000 1.155 67 Y CA 2.744 60.780 58.100 -0.108 0.000 1.164 67 Y CB -0.062 38.343 38.460 -0.093 0.000 0.978 67 Y HN 0.844 nan 8.280 nan 0.000 0.513 68 E N -0.388 119.849 120.200 0.060 0.000 2.268 68 E HA -0.140 4.210 4.350 0.000 0.000 0.195 68 E C 1.093 177.635 176.600 -0.097 0.000 0.995 68 E CA 1.395 57.798 56.400 0.006 0.000 0.836 68 E CB -0.024 29.698 29.700 0.035 0.000 0.763 68 E HN 0.493 nan 8.360 nan 0.000 0.491 69 D N -0.327 119.992 120.400 -0.136 0.000 2.398 69 D HA 0.094 4.734 4.640 0.000 0.000 0.210 69 D C -0.554 175.627 176.300 -0.198 0.000 1.094 69 D CA 0.235 54.144 54.000 -0.152 0.000 0.839 69 D CB 0.526 41.225 40.800 -0.168 0.000 0.963 69 D HN 0.047 nan 8.370 nan 0.000 0.506 70 D N -0.435 119.824 120.400 -0.234 0.000 2.764 70 D HA 0.056 4.696 4.640 0.000 0.000 0.227 70 D C 1.193 177.332 176.300 -0.268 0.000 1.347 70 D CA -0.530 53.324 54.000 -0.243 0.000 0.953 70 D CB 0.952 41.585 40.800 -0.278 0.000 1.476 70 D HN -0.023 nan 8.370 nan 0.000 0.585 71 C N 1.659 120.827 119.300 -0.220 0.000 2.448 71 C HA 0.075 4.535 4.460 0.000 0.000 0.280 71 C C 2.065 176.919 174.990 -0.227 0.000 1.398 71 C CA 0.111 58.992 59.018 -0.228 0.000 1.774 71 C CB -1.164 26.479 27.740 -0.162 0.000 1.888 71 C HN 0.510 nan 8.230 nan 0.000 0.519 72 V N 1.876 121.671 119.914 -0.197 0.000 2.379 72 V HA -0.150 3.970 4.120 0.000 0.000 0.245 72 V C 2.883 178.867 176.094 -0.183 0.000 1.044 72 V CA 2.598 64.791 62.300 -0.178 0.000 1.036 72 V CB -1.360 30.369 31.823 -0.156 0.000 0.664 72 V HN 0.597 nan 8.190 nan 0.000 0.453 73 T N 0.009 114.445 114.554 -0.196 0.000 2.665 73 T HA -0.240 4.110 4.350 0.000 0.000 0.268 73 T C 2.076 176.656 174.700 -0.200 0.000 1.035 73 T CA 1.731 63.727 62.100 -0.173 0.000 1.151 73 T CB -0.282 68.484 68.868 -0.171 0.000 0.862 73 T HN 0.403 nan 8.240 nan 0.000 0.438 74 R N 0.162 120.430 120.500 -0.386 0.000 2.083 74 R HA -0.031 4.309 4.340 0.000 0.000 0.237 74 R C 2.468 178.635 176.300 -0.223 0.000 1.137 74 R CA 1.138 56.931 56.100 -0.512 0.000 0.951 74 R CB -0.690 29.190 30.300 -0.700 0.000 0.851 74 R HN 0.262 nan 8.270 nan 0.000 0.434 75 L N 0.999 122.079 121.223 -0.239 0.000 2.046 75 L HA -0.146 4.194 4.340 0.000 0.000 0.208 75 L C 2.137 178.911 176.870 -0.161 0.000 1.077 75 L CA 1.552 56.239 54.840 -0.255 0.000 0.747 75 L CB -0.183 41.674 42.059 -0.336 0.000 0.896 75 L HN 0.119 nan 8.230 nan 0.000 0.432 76 I N -1.131 119.365 120.570 -0.123 0.000 2.179 76 I HA -0.292 3.878 4.170 0.000 0.000 0.242 76 I C 2.460 178.546 176.117 -0.052 0.000 1.088 76 I CA 1.009 62.265 61.300 -0.074 0.000 1.357 76 I CB -0.411 37.547 38.000 -0.071 0.000 1.051 76 I HN 0.346 nan 8.210 nan 0.000 0.409 77 Q N 0.341 120.125 119.800 -0.026 0.000 2.079 77 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 77 Q C 1.583 177.578 176.000 -0.009 0.000 0.974 77 Q CA 1.346 57.147 55.803 -0.005 0.000 0.840 77 Q CB -0.414 28.395 28.738 0.119 0.000 0.898 77 Q HN 0.517 nan 8.270 nan 0.000 0.430 78 D N 0.492 120.909 120.400 0.028 0.000 2.363 78 D HA -0.062 4.578 4.640 0.000 0.000 0.220 78 D C 0.539 176.839 176.300 -0.001 0.000 0.994 78 D CA 0.528 54.540 54.000 0.020 0.000 0.890 78 D CB 0.066 40.888 40.800 0.037 0.000 0.906 78 D HN 0.150 nan 8.370 nan 0.000 0.530 79 D N -0.358 120.036 120.400 -0.009 0.000 2.360 79 D HA 0.020 4.660 4.640 0.000 0.000 0.210 79 D C 0.212 176.495 176.300 -0.028 0.000 1.047 79 D CA 0.018 54.021 54.000 0.006 0.000 0.854 79 D CB 0.729 41.552 40.800 0.039 0.000 0.936 79 D HN -0.045 nan 8.370 nan 0.000 0.514 80 V N 2.342 122.221 119.914 -0.058 0.000 2.493 80 V HA -0.071 4.049 4.120 0.000 0.000 0.292 80 V C 0.905 176.955 176.094 -0.073 0.000 1.016 80 V CA -0.373 61.873 62.300 -0.089 0.000 1.097 80 V CB 0.403 32.131 31.823 -0.158 0.000 0.947 80 V HN 0.161 nan 8.190 nan 0.000 0.479 81 N N 5.000 123.653 118.700 -0.079 0.000 2.416 81 N HA -0.014 4.726 4.740 0.000 0.000 0.271 81 N C 1.052 176.527 175.510 -0.058 0.000 1.245 81 N CA -0.065 52.943 53.050 -0.070 0.000 0.940 81 N CB 0.873 39.287 38.487 -0.123 0.000 1.175 81 N HN 0.607 nan 8.380 nan 0.000 0.483 82 E N 2.189 122.381 120.200 -0.013 0.000 2.208 82 E HA -0.072 4.278 4.350 0.000 0.000 0.193 82 E C 1.177 177.819 176.600 0.070 0.000 0.988 82 E CA 0.911 57.336 56.400 0.041 0.000 0.828 82 E CB -0.002 29.710 29.700 0.019 0.000 0.763 82 E HN 0.599 nan 8.360 nan 0.000 0.478 83 T N 1.303 115.886 114.554 0.048 0.000 2.737 83 T HA -0.087 4.263 4.350 0.000 0.000 0.265 83 T C 1.996 176.710 174.700 0.023 0.000 1.038 83 T CA 1.446 63.594 62.100 0.080 0.000 1.144 83 T CB -0.169 68.805 68.868 0.177 0.000 0.866 83 T HN 0.266 nan 8.240 nan 0.000 0.434 84 A N 0.685 123.400 122.820 -0.175 0.000 1.908 84 A HA -0.130 4.190 4.320 0.000 0.000 0.218 84 A C 2.104 179.493 177.584 -0.325 0.000 1.181 84 A CA 1.737 53.442 52.037 -0.554 0.000 0.627 84 A CB -1.058 17.282 19.000 -1.099 0.000 0.818 84 A HN 0.610 nan 8.150 nan 0.000 0.445 85 Y N 1.377 121.499 120.300 -0.296 0.000 2.145 85 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 85 Y C 2.077 177.838 175.900 -0.231 0.000 1.145 85 Y CA 2.108 60.059 58.100 -0.249 0.000 1.148 85 Y CB -0.322 38.033 38.460 -0.175 0.000 0.981 85 Y HN 0.314 nan 8.280 nan 0.000 0.507 86 N N 0.408 118.949 118.700 -0.264 0.000 2.309 86 N HA -0.158 4.582 4.740 0.000 0.000 0.182 86 N C 1.670 176.985 175.510 -0.325 0.000 1.018 86 N CA 1.394 54.260 53.050 -0.307 0.000 0.876 86 N CB -0.308 38.124 38.487 -0.092 0.000 0.972 86 N HN 0.612 nan 8.380 nan 0.000 0.434 87 Q N -0.068 119.546 119.800 -0.309 0.000 2.167 87 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 87 Q C 1.657 177.281 176.000 -0.626 0.000 0.970 87 Q CA 0.923 56.535 55.803 -0.320 0.000 0.855 87 Q CB 0.124 28.733 28.738 -0.215 0.000 0.911 87 Q HN 0.576 nan 8.270 nan 0.000 0.438 88 I N -2.983 117.068 120.570 -0.865 0.000 4.154 88 I HA 0.127 4.297 4.170 0.000 0.000 0.334 88 I C 1.561 177.184 176.117 -0.824 0.000 1.371 88 I CA -0.200 60.256 61.300 -1.406 0.000 1.110 88 I CB 0.167 37.316 38.000 -1.419 0.000 1.085 88 I HN -0.090 nan 8.210 nan 0.000 0.398 89 K N 0.864 120.839 120.400 -0.707 0.000 2.209 89 K HA -0.006 4.314 4.320 0.000 0.000 0.204 89 K C 0.952 177.399 176.600 -0.254 0.000 1.048 89 K CA 1.507 57.415 56.287 -0.633 0.000 0.940 89 K CB -0.368 31.539 32.500 -0.990 0.000 0.729 89 K HN 0.264 nan 8.250 nan 0.000 0.451 90 N N -0.112 118.496 118.700 -0.154 0.000 2.280 90 N HA 0.019 4.759 4.740 0.000 0.000 0.192 90 N C -0.808 174.818 175.510 0.193 0.000 1.109 90 N CA 0.055 53.115 53.050 0.017 0.000 0.855 90 N CB 0.128 38.629 38.487 0.022 0.000 0.974 90 N HN 0.186 nan 8.380 nan 0.000 0.482 91 W N 2.793 124.034 121.300 -0.100 0.000 2.210 91 W HA 0.111 4.771 4.660 0.000 0.000 0.330 91 W C 1.265 177.757 176.519 -0.044 0.000 1.334 91 W CA -1.319 55.982 57.345 -0.073 0.000 1.227 91 W CB -0.193 29.208 29.460 -0.097 0.000 1.178 91 W HN -0.110 nan 8.180 nan 0.000 0.560 92 S N 3.029 118.824 115.700 0.159 0.000 2.593 92 S HA 0.140 4.610 4.470 0.000 0.000 0.269 92 S C 1.102 175.775 174.600 0.121 0.000 1.334 92 S CA -0.668 57.592 58.200 0.100 0.000 1.015 92 S CB 0.940 64.166 63.200 0.045 0.000 0.912 92 S HN 0.319 nan 8.310 nan 0.000 0.541 93 I N 1.744 122.371 120.570 0.096 0.000 2.361 93 I HA -0.118 4.053 4.170 0.000 0.000 0.251 93 I C 2.797 178.966 176.117 0.086 0.000 1.133 93 I CA 1.505 62.867 61.300 0.102 0.000 1.413 93 I CB -2.177 35.868 38.000 0.075 0.000 1.073 93 I HN 0.930 nan 8.210 nan 0.000 0.424 94 S N 1.005 116.735 115.700 0.051 0.000 2.365 94 S HA -0.257 4.213 4.470 0.000 0.000 0.225 94 S C 1.933 176.547 174.600 0.023 0.000 1.039 94 S CA 1.927 60.144 58.200 0.028 0.000 1.033 94 S CB -0.164 63.039 63.200 0.006 0.000 0.887 94 S HN 0.521 nan 8.310 nan 0.000 0.447 95 E N -0.072 120.127 120.200 -0.002 0.000 2.150 95 E HA -0.082 4.268 4.350 0.000 0.000 0.193 95 E C 2.016 178.608 176.600 -0.013 0.000 0.985 95 E CA 1.096 57.442 56.400 -0.090 0.000 0.814 95 E CB -0.210 29.344 29.700 -0.243 0.000 0.752 95 E HN 0.416 nan 8.360 nan 0.000 0.466 96 L N 1.219 122.534 121.223 0.154 0.000 2.072 96 L HA -0.106 4.234 4.340 0.000 0.000 0.205 96 L C 2.266 179.314 176.870 0.297 0.000 1.079 96 L CA 1.618 56.653 54.840 0.324 0.000 0.752 96 L CB -0.368 41.892 42.059 0.333 0.000 0.906 96 L HN -0.065 nan 8.230 nan 0.000 0.436 97 R N -0.169 120.450 120.500 0.198 0.000 2.094 97 R HA -0.216 4.124 4.340 0.000 0.000 0.239 97 R C 2.094 178.483 176.300 0.149 0.000 1.137 97 R CA 2.217 58.418 56.100 0.169 0.000 0.943 97 R CB -0.291 30.065 30.300 0.093 0.000 0.850 97 R HN 0.537 nan 8.270 nan 0.000 0.433 98 E N -0.891 119.370 120.200 0.103 0.000 2.150 98 E HA -0.222 4.128 4.350 0.000 0.000 0.193 98 E C 1.744 178.404 176.600 0.099 0.000 0.985 98 E CA 1.132 57.572 56.400 0.067 0.000 0.814 98 E CB -0.215 29.492 29.700 0.012 0.000 0.752 98 E HN 0.420 nan 8.360 nan 0.000 0.466 99 Y N 1.311 121.616 120.300 0.009 0.000 2.145 99 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 99 Y C 2.162 178.135 175.900 0.123 0.000 1.145 99 Y CA 1.259 59.388 58.100 0.047 0.000 1.148 99 Y CB -0.321 38.197 38.460 0.097 0.000 0.981 99 Y HN -0.201 nan 8.280 nan 0.000 0.507 100 V N 0.594 120.627 119.914 0.198 0.000 2.343 100 V HA -0.320 3.800 4.120 0.000 0.000 0.247 100 V C 2.355 178.504 176.094 0.092 0.000 1.051 100 V CA 2.092 64.470 62.300 0.129 0.000 1.036 100 V CB -0.684 31.313 31.823 0.289 0.000 0.654 100 V HN 0.457 nan 8.190 nan 0.000 0.451 101 L N -0.322 120.979 121.223 0.129 0.000 2.418 101 L HA 0.058 4.398 4.340 0.000 0.000 0.218 101 L C 1.466 178.415 176.870 0.133 0.000 1.125 101 L CA 0.226 55.167 54.840 0.168 0.000 0.835 101 L CB -0.195 41.941 42.059 0.128 0.000 0.953 101 L HN 0.282 nan 8.230 nan 0.000 0.454 102 S N 0.186 115.907 115.700 0.035 0.000 2.549 102 S HA -0.062 4.408 4.470 0.000 0.000 0.286 102 S C 0.938 175.555 174.600 0.028 0.000 1.314 102 S CA -0.563 57.642 58.200 0.008 0.000 1.062 102 S CB 0.534 63.707 63.200 -0.045 0.000 0.865 102 S HN 0.188 nan 8.310 nan 0.000 0.498 103 D N 2.805 123.240 120.400 0.058 0.000 2.312 103 D HA -0.032 4.608 4.640 0.000 0.000 0.211 103 D C 1.199 177.513 176.300 0.024 0.000 0.964 103 D CA 0.689 54.732 54.000 0.071 0.000 0.877 103 D CB 0.162 41.012 40.800 0.084 0.000 0.924 103 D HN 0.643 nan 8.370 nan 0.000 0.515 104 E N 0.110 120.311 120.200 0.002 0.000 2.478 104 E HA 0.015 4.365 4.350 0.000 0.000 0.194 104 E C 0.263 176.846 176.600 -0.029 0.000 1.045 104 E CA 0.268 56.667 56.400 -0.002 0.000 0.868 104 E CB 0.062 29.768 29.700 0.009 0.000 0.885 104 E HN 0.081 nan 8.360 nan 0.000 0.505 105 T N 2.148 116.646 114.554 -0.094 0.000 2.728 105 T HA 0.220 4.570 4.350 0.000 0.000 0.296 105 T C 0.438 175.078 174.700 -0.100 0.000 0.940 105 T CA -0.355 61.632 62.100 -0.188 0.000 1.013 105 T CB 0.978 69.543 68.868 -0.506 0.000 0.912 105 T HN 0.064 nan 8.240 nan 0.000 0.484 106 S N 2.510 118.185 115.700 -0.042 0.000 2.669 106 S HA 0.300 4.770 4.470 0.000 0.000 0.270 106 S C 1.655 176.251 174.600 -0.007 0.000 1.225 106 S CA -0.932 57.262 58.200 -0.011 0.000 0.991 106 S CB 0.695 63.905 63.200 0.016 0.000 0.987 106 S HN 0.307 nan 8.310 nan 0.000 0.552 107 V N 1.073 120.987 119.914 -0.000 0.000 2.324 107 V HA -0.188 3.932 4.120 0.000 0.000 0.250 107 V C 2.114 178.230 176.094 0.036 0.000 1.060 107 V CA 2.339 64.644 62.300 0.008 0.000 1.042 107 V CB -0.988 30.837 31.823 0.004 0.000 0.650 107 V HN 0.832 nan 8.190 nan 0.000 0.450 108 D N -0.466 119.961 120.400 0.045 0.000 2.183 108 D HA -0.109 4.531 4.640 0.000 0.000 0.203 108 D C 1.923 178.292 176.300 0.115 0.000 0.969 108 D CA 0.949 54.989 54.000 0.068 0.000 0.842 108 D CB -0.282 40.547 40.800 0.049 0.000 0.957 108 D HN 0.420 nan 8.370 nan 0.000 0.484 109 D N 0.479 120.951 120.400 0.120 0.000 2.092 109 D HA -0.101 4.539 4.640 0.000 0.000 0.193 109 D C 2.239 178.702 176.300 0.271 0.000 0.994 109 D CA 0.572 54.697 54.000 0.210 0.000 0.828 109 D CB -0.241 40.666 40.800 0.179 0.000 0.963 109 D HN 0.256 nan 8.370 nan 0.000 0.450 110 I N 1.050 121.724 120.570 0.174 0.000 2.394 110 I HA -0.202 3.968 4.170 0.000 0.000 0.251 110 I C 2.414 178.609 176.117 0.130 0.000 1.136 110 I CA 0.600 62.004 61.300 0.173 0.000 1.425 110 I CB -0.095 37.948 38.000 0.073 0.000 1.079 110 I HN -0.091 nan 8.210 nan 0.000 0.425 111 A N 0.715 123.606 122.820 0.119 0.000 1.892 111 A HA -0.300 4.020 4.320 0.000 0.000 0.218 111 A C 2.273 179.953 177.584 0.159 0.000 1.188 111 A CA 1.866 53.969 52.037 0.111 0.000 0.631 111 A CB -1.030 18.032 19.000 0.104 0.000 0.822 111 A HN 0.496 nan 8.150 nan 0.000 0.447 112 F N 0.452 120.428 119.950 0.044 0.000 2.187 112 F HA -0.084 4.443 4.527 0.000 0.000 0.295 112 F C 2.557 178.368 175.800 0.019 0.000 1.091 112 F CA 1.846 59.863 58.000 0.028 0.000 1.308 112 F CB -0.107 38.911 39.000 0.029 0.000 1.030 112 F HN 0.201 nan 8.300 nan 0.000 0.487 113 T N 1.254 115.817 114.554 0.014 0.000 2.746 113 T HA -0.224 4.126 4.350 0.000 0.000 0.267 113 T C 1.819 176.429 174.700 -0.151 0.000 1.039 113 T CA 1.721 63.749 62.100 -0.119 0.000 1.142 113 T CB -0.405 68.530 68.868 0.112 0.000 0.866 113 T HN 0.398 nan 8.240 nan 0.000 0.444 114 R N 1.594 122.062 120.500 -0.053 0.000 2.193 114 R HA 0.042 4.382 4.340 0.000 0.000 0.229 114 R C 1.933 178.176 176.300 -0.096 0.000 1.110 114 R CA 1.260 57.329 56.100 -0.052 0.000 0.988 114 R CB -0.293 29.992 30.300 -0.025 0.000 0.871 114 R HN 0.251 nan 8.270 nan 0.000 0.458 115 K N 0.404 120.707 120.400 -0.162 0.000 2.365 115 K HA 0.014 4.334 4.320 0.000 0.000 0.199 115 K C 1.696 178.181 176.600 -0.191 0.000 1.045 115 K CA 1.073 57.257 56.287 -0.173 0.000 0.962 115 K CB 0.110 32.483 32.500 -0.211 0.000 0.759 115 K HN 0.478 nan 8.250 nan 0.000 0.469 116 G N 0.652 109.313 108.800 -0.232 0.000 3.042 116 G HA2 0.110 4.070 3.960 0.000 0.000 0.212 116 G HA3 0.110 4.070 3.960 0.000 0.000 0.212 116 G C 0.319 175.206 174.900 -0.021 0.000 1.166 116 G CA -0.222 44.801 45.100 -0.128 0.000 0.767 116 G HN -0.006 nan 8.290 nan 0.000 0.546 117 L N 1.359 122.550 121.223 -0.053 0.000 2.379 117 L HA 0.482 4.822 4.340 0.000 0.000 0.269 117 L C 0.872 177.726 176.870 -0.028 0.000 1.084 117 L CA -0.728 54.104 54.840 -0.014 0.000 0.802 117 L CB 1.659 43.712 42.059 -0.011 0.000 1.175 117 L HN 0.096 nan 8.230 nan 0.000 0.448 118 T N -2.667 111.876 114.554 -0.017 0.000 2.937 118 T HA 0.263 4.613 4.350 0.000 0.000 0.283 118 T C 0.910 175.608 174.700 -0.004 0.000 1.012 118 T CA -0.679 61.405 62.100 -0.027 0.000 0.997 118 T CB 1.568 70.408 68.868 -0.048 0.000 1.136 118 T HN 0.463 nan 8.240 nan 0.000 0.551 119 S N 0.125 115.819 115.700 -0.011 0.000 2.383 119 S HA -0.075 4.395 4.470 0.000 0.000 0.227 119 S C 1.871 176.475 174.600 0.006 0.000 1.026 119 S CA 1.179 59.380 58.200 0.001 0.000 0.981 119 S CB -0.488 62.695 63.200 -0.027 0.000 0.818 119 S HN 0.804 nan 8.310 nan 0.000 0.472 120 E N 0.967 121.164 120.200 -0.004 0.000 2.110 120 E HA -0.088 4.262 4.350 0.000 0.000 0.193 120 E C 2.064 178.681 176.600 0.028 0.000 0.988 120 E CA 0.922 57.324 56.400 0.004 0.000 0.804 120 E CB -0.336 29.361 29.700 -0.006 0.000 0.745 120 E HN 0.303 nan 8.360 nan 0.000 0.458 121 V N -0.035 119.901 119.914 0.036 0.000 2.358 121 V HA -0.210 3.910 4.120 0.000 0.000 0.246 121 V C 2.217 178.362 176.094 0.084 0.000 1.047 121 V CA 1.193 63.529 62.300 0.060 0.000 1.035 121 V CB -0.501 31.358 31.823 0.061 0.000 0.658 121 V HN 0.131 nan 8.190 nan 0.000 0.452 122 V N 0.710 120.670 119.914 0.076 0.000 2.282 122 V HA -0.317 3.803 4.120 0.000 0.000 0.249 122 V C 2.792 178.980 176.094 0.156 0.000 1.057 122 V CA 2.278 64.640 62.300 0.104 0.000 1.032 122 V CB -1.250 30.618 31.823 0.076 0.000 0.645 122 V HN 0.564 nan 8.190 nan 0.000 0.447 123 A N -0.087 122.800 122.820 0.111 0.000 1.908 123 A HA -0.157 4.163 4.320 0.000 0.000 0.218 123 A C 2.438 180.081 177.584 0.099 0.000 1.181 123 A CA 2.282 54.382 52.037 0.104 0.000 0.627 123 A CB -0.867 18.162 19.000 0.048 0.000 0.818 123 A HN 0.607 nan 8.150 nan 0.000 0.445 124 A N -0.584 122.284 122.820 0.080 0.000 1.902 124 A HA -0.014 4.306 4.320 0.000 0.000 0.217 124 A C 2.235 179.869 177.584 0.084 0.000 1.181 124 A CA 1.841 53.915 52.037 0.062 0.000 0.623 124 A CB -0.963 18.069 19.000 0.052 0.000 0.818 124 A HN 0.417 nan 8.150 nan 0.000 0.443 125 V N -0.127 119.873 119.914 0.142 0.000 2.295 125 V HA -0.267 3.853 4.120 0.000 0.000 0.246 125 V C 3.042 179.210 176.094 0.124 0.000 1.049 125 V CA 1.993 64.401 62.300 0.181 0.000 1.024 125 V CB -1.281 30.730 31.823 0.313 0.000 0.648 125 V HN 0.614 nan 8.190 nan 0.000 0.447 126 A N -0.445 122.486 122.820 0.184 0.000 2.019 126 A HA -0.234 4.086 4.320 0.000 0.000 0.219 126 A C 2.253 179.817 177.584 -0.034 0.000 1.164 126 A CA 1.905 53.956 52.037 0.023 0.000 0.644 126 A CB -0.421 18.707 19.000 0.214 0.000 0.805 126 A HN 0.567 nan 8.150 nan 0.000 0.449 127 K N -0.390 120.017 120.400 0.011 0.000 2.217 127 K HA 0.036 4.356 4.320 0.000 0.000 0.202 127 K C 1.200 177.783 176.600 -0.029 0.000 1.051 127 K CA 1.340 57.623 56.287 -0.008 0.000 0.952 127 K CB -0.183 32.314 32.500 -0.005 0.000 0.736 127 K HN 0.802 nan 8.250 nan 0.000 0.453 128 I N -2.672 117.880 120.570 -0.030 0.000 3.889 128 I HA 0.226 4.396 4.170 0.000 0.000 0.332 128 I C -0.326 175.757 176.117 -0.057 0.000 1.493 128 I CA -0.712 60.567 61.300 -0.035 0.000 1.158 128 I CB 0.232 38.222 38.000 -0.017 0.000 1.117 128 I HN -0.157 nan 8.210 nan 0.000 0.411 129 C N 1.905 121.144 119.300 -0.102 0.000 2.341 129 C HA 0.600 5.060 4.460 0.000 0.000 0.338 129 C C 1.332 176.253 174.990 -0.114 0.000 1.257 129 C CA -0.325 58.602 59.018 -0.153 0.000 1.883 129 C CB 1.165 28.701 27.740 -0.341 0.000 2.334 129 C HN 0.711 nan 8.230 nan 0.000 0.524 130 S N 3.349 118.998 115.700 -0.085 0.000 2.617 130 S HA 0.121 4.591 4.470 0.000 0.000 0.259 130 S C 0.972 175.536 174.600 -0.059 0.000 1.301 130 S CA 0.040 58.206 58.200 -0.057 0.000 0.984 130 S CB 0.416 63.593 63.200 -0.038 0.000 0.954 130 S HN 0.733 nan 8.310 nan 0.000 0.572 131 N N 1.058 119.741 118.700 -0.028 0.000 2.120 131 N HA -0.008 4.732 4.740 0.000 0.000 0.188 131 N C 1.910 177.424 175.510 0.006 0.000 1.024 131 N CA 1.749 54.794 53.050 -0.009 0.000 0.852 131 N CB -1.086 37.405 38.487 0.007 0.000 1.003 131 N HN 0.781 nan 8.380 nan 0.000 0.424 132 A N 0.765 123.590 122.820 0.008 0.000 1.969 132 A HA -0.108 4.212 4.320 0.000 0.000 0.218 132 A C 1.641 179.255 177.584 0.051 0.000 1.169 132 A CA 1.376 53.433 52.037 0.034 0.000 0.635 132 A CB -0.364 18.644 19.000 0.014 0.000 0.810 132 A HN 0.127 nan 8.150 nan 0.000 0.445 133 D N 0.462 120.859 120.400 -0.005 0.000 2.116 133 D HA -0.167 4.473 4.640 0.000 0.000 0.193 133 D C 1.895 178.157 176.300 -0.064 0.000 0.998 133 D CA 1.301 55.285 54.000 -0.026 0.000 0.836 133 D CB -0.450 40.289 40.800 -0.101 0.000 0.951 133 D HN 0.466 nan 8.370 nan 0.000 0.449 134 L N 0.219 121.350 121.223 -0.153 0.000 2.083 134 L HA -0.114 4.226 4.340 0.000 0.000 0.209 134 L C 2.519 179.466 176.870 0.129 0.000 1.083 134 L CA 0.635 55.359 54.840 -0.194 0.000 0.752 134 L CB -0.229 41.750 42.059 -0.132 0.000 0.899 134 L HN 0.019 nan 8.230 nan 0.000 0.433 135 I N -1.795 118.856 120.570 0.136 0.000 2.277 135 I HA -0.294 3.876 4.170 0.000 0.000 0.243 135 I C 2.463 178.704 176.117 0.207 0.000 1.094 135 I CA 1.231 62.643 61.300 0.186 0.000 1.393 135 I CB -0.238 37.845 38.000 0.139 0.000 1.078 135 I HN 0.117 nan 8.210 nan 0.000 0.417 136 Y N 1.558 121.912 120.300 0.090 0.000 2.242 136 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 136 Y C 2.394 178.367 175.900 0.121 0.000 1.137 136 Y CA 1.501 59.653 58.100 0.085 0.000 1.181 136 Y CB -0.611 37.879 38.460 0.050 0.000 0.989 136 Y HN 0.082 nan 8.280 nan 0.000 0.527 137 G N -0.236 108.740 108.800 0.294 0.000 2.446 137 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 137 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 137 G C 1.807 176.853 174.900 0.244 0.000 1.168 137 G CA 0.996 46.304 45.100 0.346 0.000 0.771 137 G HN 0.554 nan 8.290 nan 0.000 0.551 138 A N 0.615 123.611 122.820 0.293 0.000 1.930 138 A HA 0.044 4.364 4.320 0.000 0.000 0.217 138 A C 2.204 179.802 177.584 0.024 0.000 1.175 138 A CA 2.262 54.349 52.037 0.083 0.000 0.627 138 A CB -0.352 18.709 19.000 0.101 0.000 0.815 138 A HN 0.358 nan 8.150 nan 0.000 0.443 139 K N 1.265 121.678 120.400 0.023 0.000 2.097 139 K HA -0.151 4.169 4.320 0.000 0.000 0.206 139 K C 1.748 178.276 176.600 -0.120 0.000 1.049 139 K CA 2.005 58.264 56.287 -0.045 0.000 0.933 139 K CB -0.230 32.199 32.500 -0.118 0.000 0.717 139 K HN 0.596 nan 8.250 nan 0.000 0.442 140 K N -0.297 119.988 120.400 -0.191 0.000 2.458 140 K HA 0.072 4.392 4.320 0.000 0.000 0.194 140 K C -0.069 176.477 176.600 -0.089 0.000 1.024 140 K CA 0.244 56.431 56.287 -0.167 0.000 1.108 140 K CB 0.132 32.497 32.500 -0.224 0.000 0.846 140 K HN 0.110 nan 8.250 nan 0.000 0.518 141 M N 3.263 122.816 119.600 -0.079 0.000 2.854 141 M HA 0.286 4.766 4.480 0.000 0.000 0.203 141 M C -2.562 173.697 176.300 -0.069 0.000 1.069 141 M CA -1.904 53.348 55.300 -0.080 0.000 0.803 141 M CB 1.281 33.805 32.600 -0.127 0.000 1.380 141 M HN -0.125 nan 8.290 nan 0.000 0.494 142 P HA 0.178 nan 4.420 nan 0.000 0.271 142 P C -0.658 176.628 177.300 -0.024 0.000 1.216 142 P CA -0.076 63.014 63.100 -0.017 0.000 0.776 142 P CB 1.409 33.108 31.700 -0.003 0.000 0.881 143 V N 4.887 124.788 119.914 -0.022 0.000 2.531 143 V HA 0.400 4.520 4.120 0.000 0.000 0.301 143 V C 0.344 176.427 176.094 -0.017 0.000 1.034 143 V CA -0.513 61.773 62.300 -0.023 0.000 0.865 143 V CB 1.599 33.397 31.823 -0.041 0.000 0.995 143 V HN 0.398 nan 8.190 nan 0.000 0.424 144 I N 5.642 126.210 120.570 -0.003 0.000 2.406 144 I HA 0.571 4.741 4.170 0.000 0.000 0.290 144 I C -0.186 175.945 176.117 0.024 0.000 0.999 144 I CA -0.519 60.785 61.300 0.006 0.000 1.124 144 I CB 1.625 39.639 38.000 0.022 0.000 1.289 144 I HN 0.443 nan 8.210 nan 0.000 0.441 145 K N 4.771 125.190 120.400 0.032 0.000 2.395 145 K HA 0.627 4.947 4.320 0.000 0.000 0.245 145 K C -1.074 175.693 176.600 0.278 0.000 1.017 145 K CA -1.114 55.252 56.287 0.132 0.000 0.852 145 K CB 2.528 35.106 32.500 0.130 0.000 1.311 145 K HN 0.381 nan 8.250 nan 0.000 0.452 146 K N 0.078 120.657 120.400 0.299 0.000 2.565 146 K HA 0.570 4.890 4.320 0.000 0.000 0.249 146 K C -0.787 175.731 176.600 -0.137 0.000 0.958 146 K CA -0.356 56.026 56.287 0.158 0.000 0.806 146 K CB 1.567 34.102 32.500 0.059 0.000 1.194 146 K HN 0.641 nan 8.250 nan 0.000 0.434 147 A N 3.107 125.539 122.820 -0.646 0.000 3.334 147 A HA 0.259 4.579 4.320 0.000 0.000 0.201 147 A C 0.591 177.950 177.584 -0.374 0.000 2.125 147 A CA -0.076 51.511 52.037 -0.751 0.000 1.573 147 A CB -0.170 17.970 19.000 -1.433 0.000 1.197 147 A HN 0.787 nan 8.150 nan 0.000 0.371 148 N N 0.280 118.769 118.700 -0.352 0.000 2.373 148 N HA 0.053 4.793 4.740 0.000 0.000 0.181 148 N C -0.105 175.338 175.510 -0.112 0.000 1.082 148 N CA 1.093 54.038 53.050 -0.175 0.000 0.885 148 N CB 0.167 38.573 38.487 -0.134 0.000 0.977 148 N HN 0.687 nan 8.380 nan 0.000 0.462 149 T N -1.836 112.634 114.554 -0.140 0.000 2.912 149 T HA 0.453 4.803 4.350 0.000 0.000 0.288 149 T C -0.112 174.646 174.700 0.096 0.000 1.030 149 T CA -0.718 61.388 62.100 0.011 0.000 1.020 149 T CB 2.059 70.957 68.868 0.050 0.000 1.056 149 T HN -0.209 nan 8.240 nan 0.000 0.480 150 T N 2.697 117.320 114.554 0.115 0.000 2.780 150 T HA 0.520 4.870 4.350 0.000 0.000 0.294 150 T C -0.159 174.614 174.700 0.122 0.000 0.949 150 T CA -0.512 61.674 62.100 0.142 0.000 1.074 150 T CB 0.246 69.167 68.868 0.089 0.000 0.910 150 T HN 0.662 nan 8.240 nan 0.000 0.501 151 I N 1.687 122.317 120.570 0.099 0.000 2.530 151 I HA 0.572 4.742 4.170 0.000 0.000 0.297 151 I C 0.903 176.989 176.117 -0.053 0.000 1.011 151 I CA 0.231 61.496 61.300 -0.059 0.000 1.107 151 I CB 1.245 39.039 38.000 -0.344 0.000 1.285 151 I HN 0.832 nan 8.210 nan 0.000 0.436 152 G N 6.247 115.027 108.800 -0.032 0.000 2.176 152 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 152 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 152 G C 0.242 175.155 174.900 0.022 0.000 0.986 152 G CA -0.150 44.946 45.100 -0.007 0.000 0.643 152 G HN 0.546 nan 8.290 nan 0.000 0.522 153 I N 2.652 123.241 120.570 0.031 0.000 2.741 153 I HA 0.135 4.305 4.170 0.000 0.000 0.288 153 I C -1.562 174.586 176.117 0.051 0.000 1.192 153 I CA -1.308 60.017 61.300 0.041 0.000 1.426 153 I CB 0.449 38.478 38.000 0.048 0.000 1.367 153 I HN -0.074 nan 8.210 nan 0.000 0.563 154 P HA 0.011 nan 4.420 nan 0.000 0.262 154 P C 0.802 178.135 177.300 0.055 0.000 1.182 154 P CA 0.705 63.834 63.100 0.047 0.000 0.761 154 P CB 0.603 32.320 31.700 0.029 0.000 0.795 155 G N 1.449 110.289 108.800 0.067 0.000 2.176 155 G HA2 -0.189 3.771 3.960 0.000 0.000 0.232 155 G HA3 -0.189 3.771 3.960 0.000 0.000 0.232 155 G C 0.275 175.233 174.900 0.097 0.000 0.986 155 G CA 0.282 45.424 45.100 0.070 0.000 0.643 155 G HN 0.843 nan 8.290 nan 0.000 0.522 156 T N -2.229 112.394 114.554 0.116 0.000 2.942 156 T HA 0.781 5.131 4.350 0.000 0.000 0.289 156 T C -0.845 173.995 174.700 0.234 0.000 1.044 156 T CA -0.674 61.516 62.100 0.149 0.000 1.023 156 T CB 2.811 71.743 68.868 0.107 0.000 1.123 156 T HN 1.298 nan 8.240 nan 0.000 0.512 157 F N 0.703 120.682 119.950 0.049 0.000 2.722 157 F HA 0.566 5.093 4.527 0.000 0.000 0.336 157 F C -0.705 175.125 175.800 0.049 0.000 1.216 157 F CA -0.314 57.713 58.000 0.046 0.000 1.065 157 F CB 1.751 40.778 39.000 0.044 0.000 1.325 157 F HN 0.810 nan 8.300 nan 0.000 0.524 158 S N 3.123 118.543 115.700 -0.467 0.000 2.747 158 S HA 0.983 5.453 4.470 0.000 0.000 0.300 158 S C -0.932 173.428 174.600 -0.400 0.000 1.121 158 S CA -0.440 57.565 58.200 -0.324 0.000 0.995 158 S CB 1.795 64.837 63.200 -0.263 0.000 1.113 158 S HN 0.885 nan 8.310 nan 0.000 0.547 159 A N 1.218 123.903 122.820 -0.225 0.000 2.517 159 A HA 0.637 4.957 4.320 0.000 0.000 0.297 159 A C -0.726 176.801 177.584 -0.095 0.000 1.050 159 A CA -0.761 51.219 52.037 -0.096 0.000 0.694 159 A CB 1.018 20.029 19.000 0.018 0.000 1.277 159 A HN 0.764 nan 8.150 nan 0.000 0.400 160 R N 2.651 123.161 120.500 0.017 0.000 2.296 160 R HA 0.319 4.659 4.340 0.000 0.000 0.323 160 R C -0.701 175.635 176.300 0.059 0.000 1.067 160 R CA -0.583 55.511 56.100 -0.010 0.000 0.946 160 R CB 0.329 30.666 30.300 0.062 0.000 0.991 160 R HN 0.597 nan 8.270 nan 0.000 0.448 161 L N 4.618 125.858 121.223 0.028 0.000 2.597 161 L HA 0.019 4.359 4.340 0.000 0.000 0.271 161 L C -0.333 176.593 176.870 0.093 0.000 1.157 161 L CA 1.015 55.923 54.840 0.115 0.000 0.928 161 L CB 0.411 42.474 42.059 0.007 0.000 1.216 161 L HN 0.763 nan 8.230 nan 0.000 0.481 162 Q N 7.818 127.702 119.800 0.140 0.000 2.626 162 Q HA 0.386 4.726 4.340 0.000 0.000 0.239 162 Q C -2.253 173.797 176.000 0.084 0.000 1.101 162 Q CA -1.628 54.224 55.803 0.081 0.000 0.918 162 Q CB 1.062 29.840 28.738 0.067 0.000 1.151 162 Q HN 0.426 nan 8.270 nan 0.000 0.531 163 P HA 0.202 nan 4.420 nan 0.000 0.214 163 P C -1.083 176.245 177.300 0.046 0.000 1.849 163 P CA -0.391 62.756 63.100 0.078 0.000 1.022 163 P CB 0.087 31.816 31.700 0.048 0.000 1.912 164 N N 1.548 120.274 118.700 0.044 0.000 2.530 164 N HA 0.302 5.042 4.740 0.000 0.000 0.277 164 N C -0.418 175.114 175.510 0.037 0.000 1.168 164 N CA 0.274 53.347 53.050 0.038 0.000 0.979 164 N CB 0.854 39.372 38.487 0.051 0.000 1.141 164 N HN 0.246 nan 8.380 nan 0.000 0.459 165 D N -1.650 118.770 120.400 0.032 0.000 2.645 165 D HA 0.354 4.994 4.640 0.000 0.000 0.228 165 D C 0.305 176.622 176.300 0.027 0.000 1.148 165 D CA -0.537 53.481 54.000 0.031 0.000 0.860 165 D CB 1.240 42.059 40.800 0.032 0.000 1.548 165 D HN 0.298 nan 8.370 nan 0.000 0.460 166 T N 0.955 115.524 114.554 0.025 0.000 2.995 166 T HA -0.005 4.345 4.350 0.000 0.000 0.269 166 T C 1.345 176.056 174.700 0.018 0.000 1.091 166 T CA 0.968 63.080 62.100 0.021 0.000 1.128 166 T CB -0.015 68.864 68.868 0.017 0.000 0.891 166 T HN 0.339 nan 8.240 nan 0.000 0.492 167 R N 0.381 120.892 120.500 0.020 0.000 2.508 167 R HA 0.177 4.517 4.340 0.000 0.000 0.300 167 R C -0.462 175.849 176.300 0.019 0.000 0.970 167 R CA -0.147 55.964 56.100 0.018 0.000 1.102 167 R CB 0.496 30.807 30.300 0.018 0.000 1.246 167 R HN 0.029 nan 8.270 nan 0.000 0.539 168 D N 1.761 122.173 120.400 0.020 0.000 2.708 168 D HA -0.213 4.427 4.640 0.000 0.000 0.236 168 D C -0.690 175.624 176.300 0.023 0.000 1.146 168 D CA 1.182 55.194 54.000 0.020 0.000 0.662 168 D CB -0.816 39.994 40.800 0.017 0.000 1.059 168 D HN 0.387 nan 8.370 nan 0.000 0.428 169 D N 0.475 120.891 120.400 0.027 0.000 2.371 169 D HA 0.091 4.731 4.640 0.000 0.000 0.256 169 D C 1.753 178.076 176.300 0.037 0.000 1.193 169 D CA -0.026 53.993 54.000 0.032 0.000 0.881 169 D CB 1.385 42.206 40.800 0.034 0.000 1.143 169 D HN 0.075 nan 8.370 nan 0.000 0.473 170 V N 2.088 122.026 119.914 0.039 0.000 2.809 170 V HA -0.168 3.952 4.120 0.000 0.000 0.256 170 V C 1.889 178.019 176.094 0.060 0.000 1.080 170 V CA 0.867 63.192 62.300 0.042 0.000 1.102 170 V CB -0.372 31.475 31.823 0.041 0.000 0.705 170 V HN 0.511 nan 8.190 nan 0.000 0.475 171 Q N 1.061 120.904 119.800 0.072 0.000 2.187 171 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 171 Q C 2.513 178.572 176.000 0.099 0.000 0.957 171 Q CA 1.698 57.561 55.803 0.100 0.000 0.857 171 Q CB -0.243 28.549 28.738 0.090 0.000 0.929 171 Q HN 0.723 nan 8.270 nan 0.000 0.453 172 S N 0.669 116.412 115.700 0.073 0.000 2.395 172 S HA -0.030 4.440 4.470 0.000 0.000 0.225 172 S C 2.006 176.646 174.600 0.067 0.000 1.027 172 S CA 0.224 58.467 58.200 0.071 0.000 0.965 172 S CB -0.048 63.185 63.200 0.055 0.000 0.812 172 S HN 0.255 nan 8.310 nan 0.000 0.482 173 I N 1.884 122.482 120.570 0.046 0.000 2.179 173 I HA -0.125 4.045 4.170 0.000 0.000 0.242 173 I C 2.925 179.037 176.117 -0.009 0.000 1.088 173 I CA 1.205 62.518 61.300 0.022 0.000 1.357 173 I CB -0.583 37.422 38.000 0.007 0.000 1.051 173 I HN 0.395 nan 8.210 nan 0.000 0.409 174 A N 0.784 123.598 122.820 -0.009 0.000 1.908 174 A HA -0.200 4.120 4.320 0.000 0.000 0.218 174 A C 2.561 180.143 177.584 -0.003 0.000 1.181 174 A CA 1.957 53.938 52.037 -0.094 0.000 0.627 174 A CB -0.966 18.061 19.000 0.046 0.000 0.818 174 A HN 0.440 nan 8.150 nan 0.000 0.445 175 A N -0.692 122.233 122.820 0.174 0.000 1.892 175 A HA -0.285 4.035 4.320 0.000 0.000 0.218 175 A C 2.133 179.835 177.584 0.196 0.000 1.188 175 A CA 1.925 54.112 52.037 0.250 0.000 0.631 175 A CB -0.658 18.448 19.000 0.177 0.000 0.822 175 A HN 0.668 nan 8.150 nan 0.000 0.447 176 Q N -0.864 119.017 119.800 0.136 0.000 2.172 176 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 176 Q C 2.021 178.073 176.000 0.088 0.000 0.964 176 Q CA 1.103 57.017 55.803 0.185 0.000 0.855 176 Q CB -0.229 28.623 28.738 0.191 0.000 0.918 176 Q HN 0.757 nan 8.270 nan 0.000 0.444 177 I N -0.375 120.157 120.570 -0.064 0.000 2.142 177 I HA -0.295 3.875 4.170 0.000 0.000 0.240 177 I C 1.709 177.651 176.117 -0.292 0.000 1.078 177 I CA 1.239 62.401 61.300 -0.229 0.000 1.343 177 I CB -0.246 37.521 38.000 -0.387 0.000 1.046 177 I HN 0.198 nan 8.210 nan 0.000 0.405 178 Y N 0.791 120.999 120.300 -0.153 0.000 2.224 178 Y HA -0.278 4.272 4.550 0.000 0.000 0.289 178 Y C 2.571 178.449 175.900 -0.036 0.000 1.146 178 Y CA 1.632 59.586 58.100 -0.243 0.000 1.182 178 Y CB -0.707 37.766 38.460 0.022 0.000 0.983 178 Y HN 0.240 nan 8.280 nan 0.000 0.524 179 E N -0.305 119.988 120.200 0.154 0.000 2.072 179 E HA -0.110 4.240 4.350 0.000 0.000 0.191 179 E C 2.585 179.055 176.600 -0.217 0.000 0.985 179 E CA 1.455 57.928 56.400 0.121 0.000 0.801 179 E CB -0.661 29.189 29.700 0.251 0.000 0.750 179 E HN 0.369 nan 8.360 nan 0.000 0.452 180 G N 0.730 109.079 108.800 -0.751 0.000 2.418 180 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 180 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 180 G C 1.559 176.256 174.900 -0.338 0.000 1.158 180 G CA 0.923 45.220 45.100 -1.339 0.000 0.771 180 G HN 0.266 nan 8.290 nan 0.000 0.545 181 L N 1.588 122.762 121.223 -0.081 0.000 2.083 181 L HA -0.090 4.250 4.340 0.000 0.000 0.209 181 L C 3.218 180.285 176.870 0.328 0.000 1.083 181 L CA 1.412 56.394 54.840 0.237 0.000 0.752 181 L CB -0.411 41.772 42.059 0.206 0.000 0.899 181 L HN 0.427 nan 8.230 nan 0.000 0.433 182 S N -0.651 115.211 115.700 0.270 0.000 2.474 182 S HA -0.117 4.353 4.470 0.000 0.000 0.235 182 S C 1.507 176.001 174.600 -0.176 0.000 0.997 182 S CA 0.868 59.109 58.200 0.067 0.000 0.949 182 S CB -0.492 62.722 63.200 0.022 0.000 0.766 182 S HN 0.362 nan 8.310 nan 0.000 0.517 183 F N 1.553 121.497 119.950 -0.011 0.000 2.695 183 F HA 0.430 4.957 4.527 0.000 0.000 0.303 183 F C 1.827 177.685 175.800 0.097 0.000 1.091 183 F CA 0.080 58.082 58.000 0.003 0.000 1.300 183 F CB 0.313 39.292 39.000 -0.034 0.000 1.071 183 F HN 0.378 nan 8.300 nan 0.000 0.578 184 G N 0.932 109.915 108.800 0.305 0.000 2.137 184 G HA2 -0.225 3.735 3.960 0.000 0.000 0.237 184 G HA3 -0.225 3.735 3.960 0.000 0.000 0.237 184 G C -0.217 174.946 174.900 0.438 0.000 1.002 184 G CA 0.015 45.376 45.100 0.435 0.000 0.702 184 G HN 0.116 nan 8.290 nan 0.000 0.515 185 V N -0.185 119.900 119.914 0.285 0.000 2.439 185 V HA 0.766 4.886 4.120 0.000 0.000 0.282 185 V C 1.265 177.347 176.094 -0.019 0.000 1.039 185 V CA 1.112 63.487 62.300 0.124 0.000 0.913 185 V CB 1.320 33.252 31.823 0.182 0.000 0.983 185 V HN 1.701 nan 8.190 nan 0.000 0.460 186 G N 3.407 112.029 108.800 -0.296 0.000 2.276 186 G HA2 -0.129 3.831 3.960 0.000 0.000 0.177 186 G HA3 -0.129 3.831 3.960 0.000 0.000 0.177 186 G C 0.295 174.723 174.900 -0.786 0.000 1.017 186 G CA 0.148 45.011 45.100 -0.395 0.000 0.750 186 G HN 0.740 nan 8.290 nan 0.000 0.506 187 D N 0.811 120.554 120.400 -1.095 0.000 2.289 187 D HA 0.285 4.925 4.640 0.000 0.000 0.207 187 D C 2.186 178.238 176.300 -0.413 0.000 0.966 187 D CA 1.243 54.659 54.000 -0.973 0.000 0.868 187 D CB -0.533 39.756 40.800 -0.852 0.000 0.943 187 D HN 0.578 nan 8.370 nan 0.000 0.514 188 A N 0.339 122.928 122.820 -0.385 0.000 1.841 188 A HA 0.271 4.591 4.320 0.000 0.000 0.214 188 A C 1.167 178.597 177.584 -0.257 0.000 1.195 188 A CA 1.372 53.179 52.037 -0.383 0.000 0.611 188 A CB -0.038 18.567 19.000 -0.659 0.000 0.835 188 A HN 0.257 nan 8.150 nan 0.000 0.443 189 V N -1.336 118.405 119.914 -0.290 0.000 3.155 189 V HA 0.331 4.451 4.120 0.000 0.000 0.272 189 V C -2.069 173.913 176.094 -0.186 0.000 1.639 189 V CA -0.842 61.324 62.300 -0.223 0.000 1.006 189 V CB 1.864 33.549 31.823 -0.231 0.000 1.244 189 V HN 0.310 nan 8.190 nan 0.000 0.458 190 I N 4.946 125.413 120.570 -0.172 0.000 2.291 190 I HA 0.639 4.809 4.170 0.000 0.000 0.290 190 I C 0.677 176.746 176.117 -0.079 0.000 1.050 190 I CA 0.103 61.323 61.300 -0.133 0.000 1.245 190 I CB 1.234 39.120 38.000 -0.189 0.000 1.405 190 I HN 0.754 nan 8.210 nan 0.000 0.478 191 G N 5.911 114.691 108.800 -0.033 0.000 2.730 191 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 191 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 191 G C -0.983 173.907 174.900 -0.016 0.000 1.456 191 G CA -0.303 44.796 45.100 -0.001 0.000 0.996 191 G HN 0.282 nan 8.290 nan 0.000 0.528 192 V N 2.641 122.538 119.914 -0.029 0.000 2.394 192 V HA 0.219 4.339 4.120 0.000 0.000 0.282 192 V C -0.230 175.824 176.094 -0.067 0.000 1.031 192 V CA -1.122 61.160 62.300 -0.030 0.000 0.881 192 V CB 1.318 33.134 31.823 -0.011 0.000 0.982 192 V HN 0.722 nan 8.190 nan 0.000 0.451 193 N N 7.211 125.867 118.700 -0.073 0.000 2.405 193 N HA 0.288 5.028 4.740 0.000 0.000 0.260 193 N C -2.542 172.954 175.510 -0.024 0.000 1.152 193 N CA -0.887 52.117 53.050 -0.077 0.000 0.948 193 N CB 0.610 39.055 38.487 -0.071 0.000 1.111 193 N HN 0.454 nan 8.380 nan 0.000 0.485 194 P HA 0.064 nan 4.420 nan 0.000 0.277 194 P C 0.550 177.856 177.300 0.008 0.000 1.240 194 P CA -0.480 62.620 63.100 0.001 0.000 0.798 194 P CB 1.285 32.988 31.700 0.005 0.000 0.979 195 V N 0.555 120.476 119.914 0.012 0.000 2.323 195 V HA -0.069 4.051 4.120 0.000 0.000 0.244 195 V C 1.423 177.524 176.094 0.012 0.000 1.041 195 V CA 2.315 64.623 62.300 0.013 0.000 1.025 195 V CB -1.388 30.443 31.823 0.013 0.000 0.656 195 V HN 0.753 nan 8.190 nan 0.000 0.451 196 T N -1.995 112.565 114.554 0.011 0.000 2.823 196 T HA 0.383 4.733 4.350 0.000 0.000 0.279 196 T C -0.531 174.176 174.700 0.011 0.000 0.998 196 T CA -0.569 61.537 62.100 0.009 0.000 0.994 196 T CB 2.091 70.963 68.868 0.007 0.000 0.960 196 T HN 0.185 nan 8.240 nan 0.000 0.448 197 D N 2.978 123.384 120.400 0.011 0.000 2.772 197 D HA 0.175 4.815 4.640 0.000 0.000 0.273 197 D C -0.719 175.586 176.300 0.009 0.000 1.233 197 D CA -0.231 53.779 54.000 0.016 0.000 0.984 197 D CB 0.090 40.902 40.800 0.019 0.000 1.000 197 D HN 0.828 nan 8.370 nan 0.000 0.514 198 D N -1.031 119.373 120.400 0.007 0.000 2.583 198 D HA 0.034 4.674 4.640 0.000 0.000 0.248 198 D C 0.769 177.068 176.300 -0.002 0.000 1.209 198 D CA -0.620 53.380 54.000 0.000 0.000 0.848 198 D CB 1.691 42.490 40.800 -0.002 0.000 1.431 198 D HN -0.107 nan 8.370 nan 0.000 0.436 199 V N 0.718 120.627 119.914 -0.009 0.000 2.379 199 V HA -0.191 3.929 4.120 0.000 0.000 0.245 199 V C 2.538 178.623 176.094 -0.015 0.000 1.044 199 V CA 2.091 64.381 62.300 -0.016 0.000 1.036 199 V CB -0.728 31.080 31.823 -0.025 0.000 0.664 199 V HN 0.719 nan 8.190 nan 0.000 0.453 200 E N 0.614 120.807 120.200 -0.011 0.000 2.077 200 E HA -0.301 4.049 4.350 0.000 0.000 0.193 200 E C 2.057 178.656 176.600 -0.003 0.000 0.989 200 E CA 1.850 58.246 56.400 -0.008 0.000 0.800 200 E CB -0.111 29.586 29.700 -0.005 0.000 0.746 200 E HN 0.647 nan 8.360 nan 0.000 0.452 201 N N 0.049 118.749 118.700 0.000 0.000 2.171 201 N HA -0.098 4.642 4.740 0.000 0.000 0.184 201 N C 1.990 177.503 175.510 0.006 0.000 1.021 201 N CA 0.797 53.850 53.050 0.005 0.000 0.854 201 N CB -0.116 38.374 38.487 0.006 0.000 0.994 201 N HN 0.132 nan 8.380 nan 0.000 0.426 202 L N -0.050 121.175 121.223 0.003 0.000 2.013 202 L HA -0.172 4.168 4.340 0.000 0.000 0.212 202 L C 2.068 178.938 176.870 0.001 0.000 1.073 202 L CA 1.420 56.262 54.840 0.004 0.000 0.753 202 L CB -0.829 41.230 42.059 0.000 0.000 0.890 202 L HN 0.269 nan 8.230 nan 0.000 0.432 203 S N -0.888 114.806 115.700 -0.009 0.000 2.383 203 S HA -0.166 4.304 4.470 0.000 0.000 0.227 203 S C 2.007 176.606 174.600 -0.001 0.000 1.026 203 S CA 1.006 59.197 58.200 -0.015 0.000 0.981 203 S CB -0.203 62.981 63.200 -0.026 0.000 0.818 203 S HN 0.352 nan 8.310 nan 0.000 0.472 204 R N 1.014 121.517 120.500 0.005 0.000 2.073 204 R HA -0.024 4.316 4.340 0.000 0.000 0.229 204 R C 1.967 178.281 176.300 0.022 0.000 1.120 204 R CA 1.103 57.211 56.100 0.013 0.000 0.967 204 R CB -0.300 30.007 30.300 0.013 0.000 0.862 204 R HN 0.244 nan 8.270 nan 0.000 0.436 205 V N 1.300 121.227 119.914 0.021 0.000 2.358 205 V HA -0.218 3.902 4.120 0.000 0.000 0.246 205 V C 2.325 178.446 176.094 0.044 0.000 1.047 205 V CA 1.496 63.811 62.300 0.025 0.000 1.035 205 V CB -0.342 31.493 31.823 0.019 0.000 0.658 205 V HN 0.334 nan 8.190 nan 0.000 0.452 206 L N -0.273 120.984 121.223 0.056 0.000 2.046 206 L HA -0.180 4.160 4.340 0.000 0.000 0.208 206 L C 2.345 179.306 176.870 0.152 0.000 1.077 206 L CA 1.504 56.414 54.840 0.117 0.000 0.747 206 L CB -0.655 41.440 42.059 0.060 0.000 0.896 206 L HN 0.323 nan 8.230 nan 0.000 0.432 207 D N -0.708 119.736 120.400 0.073 0.000 2.144 207 D HA -0.149 4.491 4.640 0.000 0.000 0.199 207 D C 2.159 178.504 176.300 0.075 0.000 0.984 207 D CA 1.531 55.572 54.000 0.068 0.000 0.834 207 D CB -0.119 40.700 40.800 0.031 0.000 0.955 207 D HN 0.262 nan 8.370 nan 0.000 0.465 208 T N 0.586 115.171 114.554 0.051 0.000 2.737 208 T HA -0.030 4.320 4.350 0.000 0.000 0.265 208 T C 2.244 176.937 174.700 -0.012 0.000 1.038 208 T CA 0.488 62.602 62.100 0.023 0.000 1.144 208 T CB -0.157 68.718 68.868 0.012 0.000 0.866 208 T HN 0.134 nan 8.240 nan 0.000 0.434 209 I N -0.258 120.307 120.570 -0.009 0.000 2.163 209 I HA -0.196 3.974 4.170 0.000 0.000 0.243 209 I C 2.088 178.111 176.117 -0.157 0.000 1.085 209 I CA 1.635 62.875 61.300 -0.101 0.000 1.347 209 I CB -0.325 37.620 38.000 -0.092 0.000 1.044 209 I HN 0.219 nan 8.210 nan 0.000 0.408 210 Y N 0.646 120.912 120.300 -0.057 0.000 2.475 210 Y HA 0.012 4.562 4.550 0.000 0.000 0.289 210 Y C 2.494 178.371 175.900 -0.039 0.000 1.121 210 Y CA 0.897 58.966 58.100 -0.051 0.000 1.257 210 Y CB -0.731 37.703 38.460 -0.042 0.000 1.026 210 Y HN 0.098 nan 8.280 nan 0.000 0.555 211 G N -0.210 108.645 108.800 0.092 0.000 2.476 211 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 211 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 211 G C 1.727 176.640 174.900 0.023 0.000 1.164 211 G CA 1.694 46.820 45.100 0.045 0.000 0.768 211 G HN 0.273 nan 8.290 nan 0.000 0.560 212 V N 1.034 120.940 119.914 -0.012 0.000 2.323 212 V HA -0.083 4.037 4.120 0.000 0.000 0.244 212 V C 2.782 178.915 176.094 0.064 0.000 1.041 212 V CA 1.390 63.710 62.300 0.033 0.000 1.025 212 V CB -0.419 31.282 31.823 -0.203 0.000 0.656 212 V HN 0.385 nan 8.190 nan 0.000 0.451 213 I N 0.417 120.925 120.570 -0.102 0.000 2.151 213 I HA -0.272 3.898 4.170 0.000 0.000 0.243 213 I C 2.245 178.339 176.117 -0.038 0.000 1.080 213 I CA 1.790 62.996 61.300 -0.157 0.000 1.339 213 I CB -0.441 37.345 38.000 -0.356 0.000 1.039 213 I HN 0.345 nan 8.210 nan 0.000 0.409 214 D N 0.409 120.813 120.400 0.006 0.000 2.162 214 D HA -0.149 4.491 4.640 0.000 0.000 0.203 214 D C 2.051 178.337 176.300 -0.023 0.000 0.967 214 D CA 0.908 54.919 54.000 0.018 0.000 0.840 214 D CB -0.128 40.698 40.800 0.043 0.000 0.972 214 D HN 0.265 nan 8.370 nan 0.000 0.482 215 K N -0.094 120.260 120.400 -0.078 0.000 2.063 215 K HA -0.116 4.204 4.320 0.000 0.000 0.208 215 K C 1.077 177.461 176.600 -0.361 0.000 1.048 215 K CA 1.135 57.249 56.287 -0.287 0.000 0.928 215 K CB -0.082 32.133 32.500 -0.473 0.000 0.713 215 K HN 0.039 nan 8.250 nan 0.000 0.442 216 F N 1.025 121.049 119.950 0.124 0.000 2.653 216 F HA 0.261 4.788 4.527 -0.000 0.000 0.304 216 F C -0.086 175.883 175.800 0.282 0.000 1.092 216 F CA -0.452 57.713 58.000 0.274 0.000 1.279 216 F CB 0.229 39.520 39.000 0.486 0.000 1.044 216 F HN 0.021 nan 8.300 nan 0.000 0.564 217 N N 1.692 120.510 118.700 0.196 0.000 2.725 217 N HA -0.218 4.522 4.740 0.000 0.000 0.251 217 N C -0.406 175.075 175.510 -0.049 0.000 1.031 217 N CA 0.572 53.679 53.050 0.096 0.000 0.720 217 N CB -1.484 37.087 38.487 0.139 0.000 0.930 217 N HN 0.333 nan 8.380 nan 0.000 0.543 218 I N 1.308 121.702 120.570 -0.294 0.000 2.452 218 I HA 0.119 4.289 4.170 0.000 0.000 0.287 218 I C -1.498 174.382 176.117 -0.394 0.000 1.079 218 I CA -1.536 59.283 61.300 -0.801 0.000 1.387 218 I CB 0.464 37.885 38.000 -0.965 0.000 1.404 218 I HN -0.156 nan 8.210 nan 0.000 0.522 219 P HA 0.073 nan 4.420 nan 0.000 0.264 219 P C -0.224 177.055 177.300 -0.036 0.000 1.537 219 P CA 0.383 63.429 63.100 -0.089 0.000 1.189 219 P CB 0.556 32.265 31.700 0.015 0.000 1.687 220 T N 1.360 115.839 114.554 -0.126 0.000 2.630 220 T HA 0.416 4.766 4.350 0.000 0.000 0.300 220 T C -1.977 172.601 174.700 -0.203 0.000 1.261 220 T CA -0.393 61.612 62.100 -0.159 0.000 1.060 220 T CB 1.362 70.119 68.868 -0.184 0.000 1.670 220 T HN 0.360 nan 8.240 nan 0.000 0.473 221 Q N 0.494 120.155 119.800 -0.232 0.000 2.377 221 Q HA 0.618 4.958 4.340 0.000 0.000 0.279 221 Q C -0.424 175.445 176.000 -0.219 0.000 1.049 221 Q CA -1.063 54.627 55.803 -0.189 0.000 0.825 221 Q CB 1.507 30.154 28.738 -0.151 0.000 1.401 221 Q HN 0.910 nan 8.270 nan 0.000 0.404 222 G N -0.327 108.367 108.800 -0.177 0.000 2.462 222 G HA2 0.622 4.582 3.960 0.000 0.000 0.319 222 G HA3 0.622 4.582 3.960 0.000 0.000 0.319 222 G C -1.127 173.830 174.900 0.094 0.000 1.171 222 G CA -0.544 44.501 45.100 -0.092 0.000 0.920 222 G HN 0.755 nan 8.290 nan 0.000 0.499 223 C N 0.090 119.432 119.300 0.070 0.000 3.006 223 C HA 0.595 5.055 4.460 0.000 0.000 0.359 223 C C -1.101 173.920 174.990 0.051 0.000 1.103 223 C CA -0.436 58.637 59.018 0.092 0.000 1.286 223 C CB 0.808 28.629 27.740 0.136 0.000 1.694 223 C HN 0.619 nan 8.230 nan 0.000 0.511 224 V N 6.384 126.327 119.914 0.048 0.000 2.409 224 V HA 0.434 4.554 4.120 0.000 0.000 0.291 224 V C -0.091 175.999 176.094 -0.005 0.000 1.020 224 V CA -0.265 62.041 62.300 0.010 0.000 0.848 224 V CB 1.625 33.461 31.823 0.022 0.000 0.990 224 V HN 0.728 nan 8.190 nan 0.000 0.430 225 L N 5.171 126.333 121.223 -0.102 0.000 3.001 225 L HA 0.482 4.822 4.340 0.000 0.000 0.234 225 L C 1.067 177.927 176.870 -0.017 0.000 1.321 225 L CA 0.534 55.235 54.840 -0.232 0.000 1.138 225 L CB -0.059 41.552 42.059 -0.747 0.000 1.503 225 L HN 0.754 nan 8.230 nan 0.000 0.487 226 A N -1.664 121.195 122.820 0.066 0.000 2.251 226 A HA 0.194 4.514 4.320 0.000 0.000 0.278 226 A C 0.340 178.023 177.584 0.165 0.000 1.206 226 A CA -0.334 51.766 52.037 0.104 0.000 0.822 226 A CB 0.038 19.084 19.000 0.077 0.000 1.187 226 A HN 0.360 nan 8.150 nan 0.000 0.504 227 H N -0.617 118.487 119.070 0.057 0.000 2.948 227 H HA 0.006 4.562 4.556 0.000 0.000 0.351 227 H C 1.413 176.757 175.328 0.026 0.000 1.079 227 H CA 1.079 57.147 56.048 0.033 0.000 1.407 227 H CB 1.252 31.019 29.762 0.008 0.000 1.373 227 H HN 0.350 nan 8.280 nan 0.000 0.605 228 V N 4.001 123.787 119.914 -0.214 0.000 2.515 228 V HA -0.241 3.879 4.120 0.000 0.000 0.250 228 V C 2.330 178.451 176.094 0.046 0.000 1.058 228 V CA 2.560 64.808 62.300 -0.087 0.000 1.064 228 V CB -0.604 31.110 31.823 -0.182 0.000 0.675 228 V HN 1.006 nan 8.190 nan 0.000 0.461 229 T N -2.678 111.988 114.554 0.188 0.000 2.788 229 T HA -0.192 4.158 4.350 0.000 0.000 0.268 229 T C 1.765 176.508 174.700 0.072 0.000 1.044 229 T CA 2.066 64.244 62.100 0.131 0.000 1.139 229 T CB -0.973 67.985 68.868 0.150 0.000 0.867 229 T HN 0.545 nan 8.240 nan 0.000 0.454 230 T N 1.764 116.373 114.554 0.091 0.000 2.857 230 T HA -0.027 4.323 4.350 0.000 0.000 0.266 230 T C 2.148 176.858 174.700 0.018 0.000 1.048 230 T CA 1.042 63.168 62.100 0.044 0.000 1.139 230 T CB -0.329 68.572 68.868 0.055 0.000 0.874 230 T HN 0.482 nan 8.240 nan 0.000 0.455 231 Q N 0.562 120.379 119.800 0.028 0.000 2.030 231 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 231 Q C 2.356 178.335 176.000 -0.035 0.000 0.986 231 Q CA 1.421 57.226 55.803 0.004 0.000 0.843 231 Q CB -0.464 28.289 28.738 0.024 0.000 0.904 231 Q HN 0.486 nan 8.270 nan 0.000 0.420 232 I N 0.710 121.263 120.570 -0.029 0.000 2.163 232 I HA -0.307 3.863 4.170 0.000 0.000 0.243 232 I C 2.394 178.447 176.117 -0.107 0.000 1.085 232 I CA 1.264 62.527 61.300 -0.062 0.000 1.347 232 I CB -0.268 37.719 38.000 -0.022 0.000 1.044 232 I HN 0.285 nan 8.210 nan 0.000 0.408 233 E N 0.665 120.825 120.200 -0.067 0.000 2.033 233 E HA -0.320 4.030 4.350 0.000 0.000 0.199 233 E C 2.292 178.825 176.600 -0.111 0.000 1.011 233 E CA 1.678 58.032 56.400 -0.076 0.000 0.815 233 E CB -0.165 29.512 29.700 -0.039 0.000 0.755 233 E HN 0.536 nan 8.360 nan 0.000 0.451 234 A N 0.692 123.457 122.820 -0.092 0.000 1.908 234 A HA -0.198 4.122 4.320 0.000 0.000 0.218 234 A C 2.141 179.628 177.584 -0.161 0.000 1.181 234 A CA 1.438 53.416 52.037 -0.098 0.000 0.627 234 A CB -0.599 18.363 19.000 -0.063 0.000 0.818 234 A HN 0.254 nan 8.150 nan 0.000 0.445 235 I N -1.226 119.219 120.570 -0.209 0.000 2.286 235 I HA -0.212 3.958 4.170 0.000 0.000 0.245 235 I C 2.725 178.473 176.117 -0.615 0.000 1.104 235 I CA 1.014 62.125 61.300 -0.315 0.000 1.397 235 I CB -0.325 37.519 38.000 -0.261 0.000 1.072 235 I HN 0.265 nan 8.210 nan 0.000 0.417 236 R N 0.605 120.698 120.500 -0.677 0.000 2.117 236 R HA -0.137 4.203 4.340 0.000 0.000 0.243 236 R C 2.006 178.068 176.300 -0.396 0.000 1.143 236 R CA 1.245 56.879 56.100 -0.778 0.000 0.968 236 R CB -0.250 29.819 30.300 -0.385 0.000 0.863 236 R HN 0.361 nan 8.270 nan 0.000 0.444 237 R N -0.772 119.581 120.500 -0.245 0.000 2.310 237 R HA 0.068 4.408 4.340 0.000 0.000 0.202 237 R C 0.757 176.993 176.300 -0.107 0.000 0.933 237 R CA 0.681 56.704 56.100 -0.129 0.000 1.054 237 R CB 0.944 31.190 30.300 -0.090 0.000 0.985 237 R HN 0.462 nan 8.270 nan 0.000 0.489 238 G N 0.123 108.833 108.800 -0.149 0.000 2.183 238 G HA2 -0.201 3.759 3.960 0.000 0.000 0.168 238 G HA3 -0.201 3.759 3.960 0.000 0.000 0.168 238 G C 0.147 174.988 174.900 -0.097 0.000 1.008 238 G CA -0.197 44.849 45.100 -0.091 0.000 0.677 238 G HN 0.420 nan 8.290 nan 0.000 0.498 239 A N 1.311 124.058 122.820 -0.122 0.000 2.462 239 A HA 0.613 4.933 4.320 0.000 0.000 0.243 239 A C -1.334 176.145 177.584 -0.176 0.000 1.076 239 A CA -0.511 51.451 52.037 -0.126 0.000 0.773 239 A CB -0.006 18.932 19.000 -0.103 0.000 1.010 239 A HN 0.222 nan 8.150 nan 0.000 0.493 240 P HA 0.100 nan 4.420 nan 0.000 0.262 240 P C 0.189 177.250 177.300 -0.398 0.000 1.199 240 P CA 0.592 63.412 63.100 -0.467 0.000 0.763 240 P CB 0.342 31.468 31.700 -0.957 0.000 0.790 241 G N 2.599 111.254 108.800 -0.241 0.000 2.320 241 G HA2 0.485 4.445 3.960 0.000 0.000 0.300 241 G HA3 0.485 4.445 3.960 0.000 0.000 0.300 241 G C 0.653 175.526 174.900 -0.045 0.000 1.126 241 G CA -0.337 44.702 45.100 -0.102 0.000 0.896 241 G HN 0.523 nan 8.290 nan 0.000 0.436 242 G N 1.554 110.391 108.800 0.061 0.000 2.727 242 G HA2 0.372 4.332 3.960 0.000 0.000 0.212 242 G HA3 0.372 4.332 3.960 0.000 0.000 0.212 242 G C 0.248 175.172 174.900 0.040 0.000 2.076 242 G CA -0.570 44.601 45.100 0.118 0.000 0.744 242 G HN 0.570 nan 8.290 nan 0.000 0.775 243 L N 1.313 122.569 121.223 0.054 0.000 2.334 243 L HA 0.495 4.835 4.340 0.000 0.000 0.277 243 L C -0.561 176.369 176.870 0.099 0.000 1.075 243 L CA -0.377 54.502 54.840 0.067 0.000 0.804 243 L CB 1.697 43.821 42.059 0.108 0.000 1.174 243 L HN 0.206 nan 8.230 nan 0.000 0.438 244 I N 2.415 123.027 120.570 0.070 0.000 2.354 244 I HA 0.290 4.460 4.170 0.000 0.000 0.292 244 I C -0.563 175.582 176.117 0.047 0.000 0.989 244 I CA -0.344 60.989 61.300 0.056 0.000 1.188 244 I CB 1.575 39.578 38.000 0.004 0.000 1.342 244 I HN 0.387 nan 8.210 nan 0.000 0.457 245 F N 6.255 126.151 119.950 -0.091 0.000 2.458 245 F HA 0.621 5.148 4.527 0.000 0.000 0.330 245 F C -0.365 175.341 175.800 -0.158 0.000 1.082 245 F CA -0.273 57.615 58.000 -0.187 0.000 0.995 245 F CB 1.403 40.256 39.000 -0.244 0.000 1.170 245 F HN 0.369 nan 8.300 nan 0.000 0.478 246 Q N 3.038 122.123 119.800 -1.192 0.000 2.295 246 Q HA 0.332 4.672 4.340 0.000 0.000 0.268 246 Q C -1.322 173.969 176.000 -1.180 0.000 1.010 246 Q CA -0.640 54.514 55.803 -1.080 0.000 0.856 246 Q CB 2.304 30.821 28.738 -0.370 0.000 1.349 246 Q HN 0.693 nan 8.270 nan 0.000 0.412 247 S N 3.616 118.743 115.700 -0.955 0.000 2.533 247 S HA 0.531 5.001 4.470 0.000 0.000 0.282 247 S C 0.291 174.891 174.600 -0.000 0.000 1.304 247 S CA -0.226 57.794 58.200 -0.300 0.000 1.063 247 S CB -0.301 62.777 63.200 -0.203 0.000 0.881 247 S HN 0.504 nan 8.310 nan 0.000 0.493 248 I N -0.428 120.193 120.570 0.085 0.000 2.846 248 I HA 0.828 4.998 4.170 0.000 0.000 0.307 248 I C -0.505 175.603 176.117 -0.015 0.000 1.053 248 I CA -0.917 60.385 61.300 0.003 0.000 1.050 248 I CB 1.789 39.630 38.000 -0.265 0.000 1.239 248 I HN 0.548 nan 8.210 nan 0.000 0.439 249 C N 2.003 121.141 119.300 -0.269 0.000 2.889 249 C HA 0.758 5.218 4.460 0.000 0.000 0.307 249 C C 1.250 176.074 174.990 -0.277 0.000 1.251 249 C CA -0.094 58.694 59.018 -0.383 0.000 1.593 249 C CB 1.656 28.911 27.740 -0.808 0.000 2.104 249 C HN 1.066 nan 8.230 nan 0.000 0.476 250 G N 1.657 110.319 108.800 -0.230 0.000 3.233 250 G HA2 0.364 4.324 3.960 0.000 0.000 0.227 250 G HA3 0.364 4.324 3.960 0.000 0.000 0.227 250 G C 0.234 175.046 174.900 -0.146 0.000 1.175 250 G CA 0.773 45.764 45.100 -0.182 0.000 0.781 250 G HN 1.160 nan 8.290 nan 0.000 0.542 251 S N -1.860 113.753 115.700 -0.144 0.000 2.627 251 S HA 0.436 4.906 4.470 0.000 0.000 0.283 251 S C 0.572 175.108 174.600 -0.107 0.000 1.127 251 S CA -0.448 57.696 58.200 -0.093 0.000 0.863 251 S CB 2.324 65.550 63.200 0.044 0.000 1.121 251 S HN 0.073 nan 8.310 nan 0.000 0.479 252 E N 0.868 121.015 120.200 -0.088 0.000 2.077 252 E HA -0.140 4.210 4.350 0.000 0.000 0.193 252 E C 1.670 178.246 176.600 -0.041 0.000 0.989 252 E CA 0.975 57.328 56.400 -0.078 0.000 0.800 252 E CB -0.073 29.576 29.700 -0.085 0.000 0.746 252 E HN 0.553 nan 8.360 nan 0.000 0.452 253 K N -0.039 120.380 120.400 0.033 0.000 2.063 253 K HA -0.124 4.196 4.320 0.000 0.000 0.208 253 K C 2.074 178.636 176.600 -0.064 0.000 1.048 253 K CA 1.357 57.667 56.287 0.038 0.000 0.928 253 K CB -0.539 32.047 32.500 0.144 0.000 0.713 253 K HN 0.295 nan 8.250 nan 0.000 0.442 254 G N 1.086 109.807 108.800 -0.133 0.000 2.408 254 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 254 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 254 G C 1.683 176.300 174.900 -0.471 0.000 1.150 254 G CA 0.367 45.264 45.100 -0.338 0.000 0.776 254 G HN 0.201 nan 8.290 nan 0.000 0.542 255 L N -0.182 120.867 121.223 -0.289 0.000 2.046 255 L HA -0.039 4.301 4.340 0.000 0.000 0.208 255 L C 2.951 179.799 176.870 -0.036 0.000 1.077 255 L CA 1.191 55.926 54.840 -0.175 0.000 0.747 255 L CB -0.274 41.715 42.059 -0.118 0.000 0.896 255 L HN 0.176 nan 8.230 nan 0.000 0.432 256 K N -0.060 120.318 120.400 -0.035 0.000 2.097 256 K HA -0.235 4.085 4.320 0.000 0.000 0.205 256 K C 2.001 178.634 176.600 0.054 0.000 1.050 256 K CA 1.411 57.708 56.287 0.016 0.000 0.938 256 K CB -0.050 32.452 32.500 0.003 0.000 0.718 256 K HN 0.159 nan 8.250 nan 0.000 0.442 257 E N 0.325 120.546 120.200 0.036 0.000 2.085 257 E HA -0.186 4.164 4.350 0.000 0.000 0.194 257 E C 1.320 178.117 176.600 0.330 0.000 0.994 257 E CA 1.343 57.819 56.400 0.127 0.000 0.801 257 E CB -0.014 29.731 29.700 0.075 0.000 0.743 257 E HN 0.156 nan 8.360 nan 0.000 0.453 258 F N -0.488 119.477 119.950 0.024 0.000 2.710 258 F HA 0.303 4.830 4.527 -0.000 0.000 0.298 258 F C 1.753 177.631 175.800 0.130 0.000 1.137 258 F CA 0.799 58.830 58.000 0.053 0.000 1.444 258 F CB -0.060 38.944 39.000 0.007 0.000 1.111 258 F HN 0.214 nan 8.300 nan 0.000 0.580 259 G N 0.888 109.852 108.800 0.273 0.000 2.160 259 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 259 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 259 G C -0.264 174.807 174.900 0.285 0.000 1.022 259 G CA 0.205 45.429 45.100 0.207 0.000 0.741 259 G HN 0.166 nan 8.290 nan 0.000 0.508 260 V N 0.190 120.225 119.914 0.202 0.000 2.398 260 V HA 0.549 4.669 4.120 0.000 0.000 0.286 260 V C 0.344 176.464 176.094 0.044 0.000 1.026 260 V CA -0.845 61.521 62.300 0.110 0.000 0.868 260 V CB 1.640 33.481 31.823 0.029 0.000 0.982 260 V HN 0.432 nan 8.190 nan 0.000 0.443 261 E N 3.300 123.522 120.200 0.036 0.000 2.248 261 E HA 0.426 4.776 4.350 0.000 0.000 0.272 261 E C 0.575 177.170 176.600 -0.007 0.000 1.008 261 E CA -0.722 55.683 56.400 0.009 0.000 0.856 261 E CB 1.943 31.654 29.700 0.019 0.000 1.120 261 E HN 0.487 nan 8.360 nan 0.000 0.397 262 L N 1.154 122.376 121.223 -0.002 0.000 2.131 262 L HA -0.177 4.163 4.340 0.000 0.000 0.210 262 L C 2.165 179.077 176.870 0.069 0.000 1.092 262 L CA 1.128 55.988 54.840 0.035 0.000 0.759 262 L CB -0.384 41.714 42.059 0.065 0.000 0.903 262 L HN 0.672 nan 8.230 nan 0.000 0.435 263 A N -0.411 122.442 122.820 0.054 0.000 2.067 263 A HA -0.150 4.170 4.320 0.000 0.000 0.219 263 A C 2.269 179.883 177.584 0.049 0.000 1.158 263 A CA 1.078 53.155 52.037 0.066 0.000 0.661 263 A CB -0.361 18.668 19.000 0.048 0.000 0.801 263 A HN 0.341 nan 8.150 nan 0.000 0.452 264 M N -0.636 118.977 119.600 0.022 0.000 2.159 264 M HA -0.079 4.401 4.480 0.000 0.000 0.263 264 M C 1.824 178.109 176.300 -0.026 0.000 1.063 264 M CA 1.325 56.629 55.300 0.007 0.000 1.110 264 M CB -0.397 32.207 32.600 0.006 0.000 1.374 264 M HN 0.371 nan 8.290 nan 0.000 0.411 265 L N -0.653 120.516 121.223 -0.089 0.000 2.179 265 L HA -0.141 4.199 4.340 0.000 0.000 0.208 265 L C 1.854 178.706 176.870 -0.030 0.000 1.096 265 L CA 0.479 55.192 54.840 -0.212 0.000 0.779 265 L CB -0.771 40.857 42.059 -0.718 0.000 0.922 265 L HN 0.239 nan 8.230 nan 0.000 0.443 266 D N 0.411 120.896 120.400 0.141 0.000 2.104 266 D HA -0.237 4.403 4.640 0.000 0.000 0.194 266 D C 1.999 178.373 176.300 0.123 0.000 0.994 266 D CA 1.286 55.413 54.000 0.212 0.000 0.830 266 D CB -0.016 40.901 40.800 0.195 0.000 0.959 266 D HN 0.359 nan 8.370 nan 0.000 0.452 267 E N 0.347 120.596 120.200 0.081 0.000 2.077 267 E HA -0.141 4.209 4.350 0.000 0.000 0.193 267 E C 2.013 178.652 176.600 0.064 0.000 0.989 267 E CA 0.862 57.303 56.400 0.068 0.000 0.800 267 E CB 0.041 29.773 29.700 0.052 0.000 0.746 267 E HN 0.161 nan 8.360 nan 0.000 0.452 268 A N 1.316 124.161 122.820 0.041 0.000 1.933 268 A HA -0.199 4.121 4.320 0.000 0.000 0.218 268 A C 2.152 179.768 177.584 0.053 0.000 1.175 268 A CA 1.379 53.433 52.037 0.029 0.000 0.628 268 A CB -0.489 18.503 19.000 -0.013 0.000 0.814 268 A HN 0.143 nan 8.150 nan 0.000 0.444 269 R N -0.671 119.875 120.500 0.078 0.000 2.073 269 R HA -0.133 4.207 4.340 0.000 0.000 0.234 269 R C 2.371 178.719 176.300 0.080 0.000 1.134 269 R CA 1.415 57.571 56.100 0.094 0.000 0.952 269 R CB -0.339 30.048 30.300 0.146 0.000 0.850 269 R HN 0.498 nan 8.270 nan 0.000 0.433 270 A N -0.108 122.763 122.820 0.085 0.000 1.929 270 A HA -0.060 4.260 4.320 0.000 0.000 0.216 270 A C 2.217 179.862 177.584 0.102 0.000 1.176 270 A CA 1.035 53.117 52.037 0.076 0.000 0.628 270 A CB -0.297 18.747 19.000 0.074 0.000 0.816 270 A HN 0.194 nan 8.150 nan 0.000 0.444 271 V N -0.001 119.997 119.914 0.140 0.000 2.358 271 V HA -0.169 3.951 4.120 0.000 0.000 0.246 271 V C 2.825 179.064 176.094 0.240 0.000 1.047 271 V CA 1.876 64.326 62.300 0.251 0.000 1.035 271 V CB -1.360 30.558 31.823 0.158 0.000 0.658 271 V HN 0.601 nan 8.190 nan 0.000 0.452 272 G N -0.202 108.673 108.800 0.125 0.000 2.476 272 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 272 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 272 G C 1.722 176.658 174.900 0.060 0.000 1.164 272 G CA 1.146 46.297 45.100 0.084 0.000 0.768 272 G HN 0.626 nan 8.290 nan 0.000 0.560 273 A N 0.068 122.913 122.820 0.042 0.000 2.014 273 A HA 0.090 4.410 4.320 0.000 0.000 0.218 273 A C 2.131 179.683 177.584 -0.052 0.000 1.163 273 A CA 1.887 53.923 52.037 -0.002 0.000 0.652 273 A CB -0.252 18.748 19.000 0.000 0.000 0.808 273 A HN 0.492 nan 8.150 nan 0.000 0.449 274 E N -2.074 118.077 120.200 -0.082 0.000 2.140 274 E HA -0.003 4.347 4.350 0.000 0.000 0.191 274 E C 1.021 177.375 176.600 -0.409 0.000 0.973 274 E CA 0.777 56.984 56.400 -0.322 0.000 0.829 274 E CB 0.039 29.417 29.700 -0.536 0.000 0.781 274 E HN 0.606 nan 8.360 nan 0.000 0.466 275 F N -0.111 119.822 119.950 -0.029 0.000 2.667 275 F HA 0.255 4.782 4.527 0.000 0.000 0.288 275 F C 0.445 176.211 175.800 -0.056 0.000 1.086 275 F CA -0.477 57.498 58.000 -0.042 0.000 1.297 275 F CB 0.268 39.243 39.000 -0.041 0.000 1.059 275 F HN -0.205 nan 8.300 nan 0.000 0.624 276 N N 0.674 119.444 118.700 0.116 0.000 2.524 276 N HA 0.243 4.983 4.740 0.000 0.000 0.283 276 N C -0.081 175.431 175.510 0.003 0.000 1.142 276 N CA -0.199 52.880 53.050 0.047 0.000 0.984 276 N CB 0.574 39.083 38.487 0.035 0.000 1.155 276 N HN -0.023 nan 8.380 nan 0.000 0.467 277 R N 1.918 122.409 120.500 -0.014 0.000 4.138 277 R HA 0.286 4.626 4.340 0.000 0.000 0.206 277 R C -0.545 175.749 176.300 -0.010 0.000 1.667 277 R CA -0.032 56.062 56.100 -0.010 0.000 1.481 277 R CB -0.254 30.043 30.300 -0.005 0.000 1.388 277 R HN 0.369 nan 8.270 nan 0.000 0.776 278 I N 0.707 121.255 120.570 -0.036 0.000 2.478 278 I HA 0.195 4.365 4.170 0.000 0.000 0.287 278 I C 0.967 177.042 176.117 -0.070 0.000 1.042 278 I CA -0.481 60.773 61.300 -0.076 0.000 1.067 278 I CB 1.571 39.511 38.000 -0.101 0.000 1.233 278 I HN 0.290 nan 8.210 nan 0.000 0.431 279 A N 5.273 128.046 122.820 -0.078 0.000 1.897 279 A HA 0.237 4.557 4.320 0.000 0.000 0.215 279 A C 1.316 178.866 177.584 -0.057 0.000 1.181 279 A CA 1.257 53.260 52.037 -0.057 0.000 0.620 279 A CB -0.400 18.572 19.000 -0.048 0.000 0.821 279 A HN 0.740 nan 8.150 nan 0.000 0.443 280 G N -1.657 107.093 108.800 -0.084 0.000 2.525 280 G HA2 0.411 4.371 3.960 0.000 0.000 0.287 280 G HA3 0.411 4.371 3.960 0.000 0.000 0.287 280 G C 0.224 175.090 174.900 -0.056 0.000 1.350 280 G CA -0.180 44.882 45.100 -0.065 0.000 1.039 280 G HN 0.108 nan 8.290 nan 0.000 0.513 281 E N -0.596 119.588 120.200 -0.027 0.000 2.481 281 E HA 0.065 4.415 4.350 0.000 0.000 0.198 281 E C -0.132 176.471 176.600 0.006 0.000 1.027 281 E CA -0.004 56.392 56.400 -0.008 0.000 0.900 281 E CB 0.197 29.901 29.700 0.007 0.000 0.993 281 E HN 0.448 nan 8.360 nan 0.000 0.482 282 N N -0.111 118.590 118.700 0.003 0.000 2.392 282 N HA 0.169 4.909 4.740 0.000 0.000 0.283 282 N C 0.135 175.630 175.510 -0.025 0.000 1.003 282 N CA -0.383 52.697 53.050 0.050 0.000 0.892 282 N CB 1.505 40.104 38.487 0.186 0.000 1.193 282 N HN 0.024 nan 8.380 nan 0.000 0.487 283 C N 0.306 119.611 119.300 0.008 0.000 4.015 283 C HA 0.429 4.889 4.460 0.000 0.000 0.323 283 C C -0.229 174.762 174.990 0.001 0.000 1.724 283 C CA -0.648 58.353 59.018 -0.029 0.000 1.828 283 C CB -1.119 26.601 27.740 -0.034 0.000 3.083 283 C HN 0.529 nan 8.230 nan 0.000 0.640 284 L N 1.694 122.912 121.223 -0.008 0.000 2.360 284 L HA 0.564 4.904 4.340 0.000 0.000 0.271 284 L C -0.747 176.025 176.870 -0.163 0.000 1.057 284 L CA -0.465 54.278 54.840 -0.163 0.000 0.803 284 L CB 1.456 43.337 42.059 -0.297 0.000 1.207 284 L HN 0.276 nan 8.230 nan 0.000 0.445 285 Y N 2.812 122.819 120.300 -0.489 0.000 2.332 285 Y HA 0.485 5.035 4.550 0.000 0.000 0.325 285 Y C -1.492 174.186 175.900 -0.370 0.000 1.054 285 Y CA -1.801 56.145 58.100 -0.256 0.000 1.119 285 Y CB 0.976 39.471 38.460 0.060 0.000 1.168 285 Y HN 0.223 nan 8.280 nan 0.000 0.439 286 F N 3.402 123.528 119.950 0.294 0.000 2.492 286 F HA 0.618 5.145 4.527 0.000 0.000 0.327 286 F C 0.164 176.030 175.800 0.111 0.000 1.079 286 F CA -0.964 57.016 58.000 -0.033 0.000 0.967 286 F CB 1.722 40.732 39.000 0.016 0.000 1.169 286 F HN 0.363 nan 8.300 nan 0.000 0.472 287 E N 0.273 120.603 120.200 0.217 0.000 2.256 287 E HA 0.599 4.949 4.350 0.000 0.000 0.267 287 E C -0.664 176.041 176.600 0.175 0.000 0.892 287 E CA -0.665 55.886 56.400 0.252 0.000 0.775 287 E CB 2.565 32.411 29.700 0.243 0.000 1.207 287 E HN 0.759 nan 8.360 nan 0.000 0.420 288 T N -1.449 113.213 114.554 0.180 0.000 2.669 288 T HA 0.905 5.255 4.350 0.000 0.000 0.283 288 T C -0.042 174.733 174.700 0.124 0.000 1.019 288 T CA -0.627 61.566 62.100 0.155 0.000 1.039 288 T CB 1.997 70.992 68.868 0.212 0.000 1.374 288 T HN 0.651 nan 8.240 nan 0.000 0.523 289 G N -0.129 108.732 108.800 0.102 0.000 2.386 289 G HA2 0.375 4.335 3.960 0.000 0.000 0.302 289 G HA3 0.375 4.335 3.960 0.000 0.000 0.302 289 G C -1.608 173.322 174.900 0.050 0.000 1.629 289 G CA -1.015 44.146 45.100 0.102 0.000 0.917 289 G HN 0.834 nan 8.290 nan 0.000 0.676 290 Q N -0.168 119.663 119.800 0.052 0.000 2.300 290 Q HA 0.421 4.761 4.340 0.000 0.000 0.280 290 Q C 1.322 177.273 176.000 -0.082 0.000 1.033 290 Q CA 1.597 57.397 55.803 -0.004 0.000 0.903 290 Q CB 1.096 29.860 28.738 0.044 0.000 1.195 290 Q HN 1.957 nan 8.270 nan 0.000 0.386 291 G N 0.908 109.553 108.800 -0.257 0.000 2.316 291 G HA2 -0.314 3.646 3.960 0.000 0.000 0.203 291 G HA3 -0.314 3.646 3.960 0.000 0.000 0.203 291 G C 0.984 175.491 174.900 -0.655 0.000 0.999 291 G CA 0.306 44.943 45.100 -0.772 0.000 0.649 291 G HN 0.668 nan 8.290 nan 0.000 0.489 292 S N 1.058 116.607 115.700 -0.251 0.000 2.368 292 S HA 0.343 4.813 4.470 0.000 0.000 0.224 292 S C 2.595 177.124 174.600 -0.119 0.000 1.029 292 S CA 1.793 59.954 58.200 -0.065 0.000 0.988 292 S CB -0.449 62.825 63.200 0.123 0.000 0.838 292 S HN 1.692 nan 8.310 nan 0.000 0.462 293 A N 1.787 124.502 122.820 -0.176 0.000 1.902 293 A HA 0.103 4.423 4.320 0.000 0.000 0.217 293 A C 2.240 179.733 177.584 -0.150 0.000 1.181 293 A CA 1.536 53.471 52.037 -0.170 0.000 0.623 293 A CB -0.896 18.020 19.000 -0.140 0.000 0.818 293 A HN 0.526 nan 8.150 nan 0.000 0.443 294 L N -0.279 120.835 121.223 -0.182 0.000 2.093 294 L HA -0.069 4.271 4.340 0.000 0.000 0.208 294 L C 2.543 179.378 176.870 -0.057 0.000 1.085 294 L CA 2.413 57.175 54.840 -0.130 0.000 0.755 294 L CB -0.793 41.178 42.059 -0.147 0.000 0.904 294 L HN 0.333 nan 8.230 nan 0.000 0.435 295 S N -0.837 114.813 115.700 -0.083 0.000 2.383 295 S HA -0.146 4.324 4.470 0.000 0.000 0.229 295 S C 1.960 176.587 174.600 0.045 0.000 1.030 295 S CA 1.156 59.405 58.200 0.082 0.000 1.002 295 S CB -0.341 62.937 63.200 0.129 0.000 0.829 295 S HN 0.630 nan 8.310 nan 0.000 0.467 296 A N -0.489 122.322 122.820 -0.015 0.000 2.208 296 A HA 0.484 4.804 4.320 0.000 0.000 0.209 296 A C 1.642 179.180 177.584 -0.077 0.000 1.161 296 A CA 0.948 52.968 52.037 -0.028 0.000 0.782 296 A CB -0.872 18.076 19.000 -0.087 0.000 0.816 296 A HN 1.316 nan 8.150 nan 0.000 0.477 297 G N -2.361 106.378 108.800 -0.102 0.000 2.136 297 G HA2 0.033 3.993 3.960 0.000 0.000 0.242 297 G HA3 0.033 3.993 3.960 0.000 0.000 0.242 297 G C 0.624 175.324 174.900 -0.333 0.000 0.989 297 G CA 0.448 45.446 45.100 -0.172 0.000 0.682 297 G HN 1.606 nan 8.290 nan 0.000 0.522 298 A N 0.044 122.692 122.820 -0.287 0.000 2.609 298 A HA 0.469 4.789 4.320 0.000 0.000 0.286 298 A C 1.596 179.107 177.584 -0.122 0.000 1.138 298 A CA 0.905 52.757 52.037 -0.309 0.000 0.960 298 A CB -0.092 18.823 19.000 -0.141 0.000 1.208 298 A HN 0.691 nan 8.150 nan 0.000 0.541 299 N N -0.620 117.990 118.700 -0.150 0.000 2.392 299 N HA -0.017 4.723 4.740 0.000 0.000 0.177 299 N C 0.055 175.659 175.510 0.156 0.000 1.066 299 N CA 0.272 53.331 53.050 0.015 0.000 0.895 299 N CB -0.469 37.995 38.487 -0.039 0.000 0.988 299 N HN 0.234 nan 8.380 nan 0.000 0.457 300 F N 0.899 120.824 119.950 -0.042 0.000 3.074 300 F HA -0.153 4.374 4.527 -0.000 0.000 0.287 300 F C 1.464 177.251 175.800 -0.021 0.000 0.932 300 F CA 0.833 58.814 58.000 -0.031 0.000 0.995 300 F CB -1.769 37.208 39.000 -0.038 0.000 0.966 300 F HN 0.405 nan 8.300 nan 0.000 0.721 301 G N -1.361 107.484 108.800 0.075 0.000 2.159 301 G HA2 0.042 4.002 3.960 0.000 0.000 0.256 301 G HA3 0.042 4.002 3.960 0.000 0.000 0.256 301 G C 0.255 175.186 174.900 0.052 0.000 0.977 301 G CA 0.018 45.153 45.100 0.057 0.000 0.652 301 G HN 1.591 nan 8.290 nan 0.000 0.531 302 A N 0.518 123.372 122.820 0.057 0.000 2.295 302 A HA 0.631 4.951 4.320 0.000 0.000 0.318 302 A C 0.556 178.147 177.584 0.013 0.000 1.134 302 A CA 0.201 52.258 52.037 0.032 0.000 0.827 302 A CB 0.554 19.574 19.000 0.033 0.000 1.136 302 A HN 0.680 nan 8.150 nan 0.000 0.493 303 D N 1.040 121.443 120.400 0.004 0.000 2.360 303 D HA -0.038 4.602 4.640 0.000 0.000 0.242 303 D C 0.758 177.049 176.300 -0.014 0.000 1.184 303 D CA 0.059 54.060 54.000 0.001 0.000 0.930 303 D CB 0.664 41.466 40.800 0.003 0.000 1.161 303 D HN 0.704 nan 8.370 nan 0.000 0.447 304 Q N -0.078 119.714 119.800 -0.014 0.000 2.378 304 Q HA -0.044 4.296 4.340 0.000 0.000 0.205 304 Q C 1.722 177.702 176.000 -0.034 0.000 0.954 304 Q CA 0.570 56.349 55.803 -0.040 0.000 0.901 304 Q CB -0.089 28.623 28.738 -0.043 0.000 0.981 304 Q HN 0.346 nan 8.270 nan 0.000 0.483 305 V N 1.600 121.510 119.914 -0.007 0.000 2.323 305 V HA -0.197 3.923 4.120 0.000 0.000 0.244 305 V C 2.188 178.271 176.094 -0.018 0.000 1.041 305 V CA 2.160 64.463 62.300 0.006 0.000 1.025 305 V CB -0.776 31.067 31.823 0.032 0.000 0.656 305 V HN 0.448 nan 8.190 nan 0.000 0.451 306 T N 0.082 114.624 114.554 -0.020 0.000 2.720 306 T HA -0.207 4.143 4.350 0.000 0.000 0.268 306 T C 1.966 176.624 174.700 -0.071 0.000 1.037 306 T CA 1.559 63.640 62.100 -0.031 0.000 1.144 306 T CB -0.302 68.553 68.868 -0.021 0.000 0.864 306 T HN 0.161 nan 8.240 nan 0.000 0.444 307 M N 0.935 120.488 119.600 -0.077 0.000 2.175 307 M HA 0.008 4.488 4.480 0.000 0.000 0.264 307 M C 2.314 178.506 176.300 -0.180 0.000 1.063 307 M CA 1.293 56.528 55.300 -0.108 0.000 1.119 307 M CB -1.071 31.474 32.600 -0.091 0.000 1.377 307 M HN 0.250 nan 8.290 nan 0.000 0.415 308 E N 0.544 120.625 120.200 -0.197 0.000 2.107 308 E HA -0.024 4.326 4.350 0.000 0.000 0.191 308 E C 1.921 178.115 176.600 -0.676 0.000 0.982 308 E CA 1.483 57.680 56.400 -0.338 0.000 0.809 308 E CB -0.143 29.440 29.700 -0.195 0.000 0.756 308 E HN 0.352 nan 8.360 nan 0.000 0.459 309 A N 0.852 123.432 122.820 -0.400 0.000 1.940 309 A HA -0.189 4.131 4.320 0.000 0.000 0.219 309 A C 2.182 179.601 177.584 -0.276 0.000 1.176 309 A CA 1.655 53.509 52.037 -0.306 0.000 0.631 309 A CB -0.488 18.484 19.000 -0.046 0.000 0.814 309 A HN 0.228 nan 8.150 nan 0.000 0.446 310 R N -0.513 119.849 120.500 -0.231 0.000 2.148 310 R HA -0.053 4.287 4.340 0.000 0.000 0.227 310 R C 1.709 177.894 176.300 -0.191 0.000 1.103 310 R CA 0.910 56.910 56.100 -0.166 0.000 0.983 310 R CB -0.277 29.940 30.300 -0.139 0.000 0.874 310 R HN 0.480 nan 8.270 nan 0.000 0.451 311 N N 0.169 118.689 118.700 -0.300 0.000 2.104 311 N HA -0.182 4.558 4.740 0.000 0.000 0.190 311 N C 1.346 176.809 175.510 -0.078 0.000 1.024 311 N CA 1.438 54.337 53.050 -0.251 0.000 0.853 311 N CB -0.160 38.138 38.487 -0.315 0.000 1.008 311 N HN 0.261 nan 8.380 nan 0.000 0.424 312 Y N 0.127 120.414 120.300 -0.021 0.000 2.337 312 Y HA 0.169 4.719 4.550 0.000 0.000 0.293 312 Y C 2.547 178.445 175.900 -0.003 0.000 1.123 312 Y CA 0.356 58.458 58.100 0.003 0.000 1.201 312 Y CB -1.088 37.376 38.460 0.007 0.000 1.011 312 Y HN -0.005 nan 8.280 nan 0.000 0.545 313 G N 0.229 109.089 108.800 0.101 0.000 2.402 313 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 313 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 313 G C 1.732 176.644 174.900 0.019 0.000 1.162 313 G CA 0.957 46.081 45.100 0.040 0.000 0.777 313 G HN 0.348 nan 8.290 nan 0.000 0.539 314 L N 1.544 122.756 121.223 -0.019 0.000 1.989 314 L HA 0.104 4.444 4.340 0.000 0.000 0.211 314 L C 3.040 179.941 176.870 0.052 0.000 1.071 314 L CA 2.421 57.244 54.840 -0.029 0.000 0.749 314 L CB -0.911 41.082 42.059 -0.109 0.000 0.890 314 L HN 0.222 nan 8.230 nan 0.000 0.431 315 A N -0.380 122.445 122.820 0.008 0.000 1.908 315 A HA -0.278 4.042 4.320 0.000 0.000 0.218 315 A C 2.441 180.205 177.584 0.300 0.000 1.181 315 A CA 1.922 54.013 52.037 0.090 0.000 0.627 315 A CB -0.704 18.425 19.000 0.215 0.000 0.818 315 A HN 0.520 nan 8.150 nan 0.000 0.445 316 R N -0.497 120.118 120.500 0.192 0.000 2.105 316 R HA -0.200 4.140 4.340 0.000 0.000 0.239 316 R C 1.918 178.278 176.300 0.101 0.000 1.135 316 R CA 2.207 58.392 56.100 0.141 0.000 0.967 316 R CB -1.099 29.253 30.300 0.085 0.000 0.861 316 R HN 0.735 nan 8.270 nan 0.000 0.442 317 H N -1.330 117.709 119.070 -0.052 0.000 2.426 317 H HA -0.171 4.385 4.556 0.000 0.000 0.298 317 H C 0.574 175.722 175.328 -0.300 0.000 1.107 317 H CA 2.288 58.180 56.048 -0.260 0.000 1.298 317 H CB -0.065 29.399 29.762 -0.497 0.000 1.377 317 H HN 0.405 nan 8.280 nan 0.000 0.519 318 Y N -0.574 119.826 120.300 0.166 0.000 2.458 318 Y HA 0.125 4.675 4.550 -0.000 0.000 0.256 318 Y C 0.480 176.473 175.900 0.154 0.000 1.159 318 Y CA 0.138 58.347 58.100 0.183 0.000 1.261 318 Y CB 0.359 39.053 38.460 0.391 0.000 1.119 318 Y HN 0.112 nan 8.280 nan 0.000 0.524 319 D N 1.576 122.106 120.400 0.217 0.000 2.886 319 D HA -0.152 4.488 4.640 0.000 0.000 0.221 319 D C -2.595 173.808 176.300 0.172 0.000 1.227 319 D CA -0.037 54.054 54.000 0.152 0.000 0.746 319 D CB 0.065 40.908 40.800 0.073 0.000 0.935 319 D HN 0.169 nan 8.370 nan 0.000 0.399 320 P HA 0.036 nan 4.420 nan 0.000 0.274 320 P C 0.863 178.236 177.300 0.122 0.000 1.237 320 P CA -0.582 62.586 63.100 0.113 0.000 0.793 320 P CB 0.473 32.218 31.700 0.076 0.000 0.977 321 F N 2.365 122.279 119.950 -0.059 0.000 2.146 321 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 321 F C 0.927 176.658 175.800 -0.115 0.000 1.096 321 F CA 1.170 59.114 58.000 -0.093 0.000 1.275 321 F CB -0.120 38.796 39.000 -0.140 0.000 1.008 321 F HN 0.235 nan 8.300 nan 0.000 0.480 322 I N -1.380 119.036 120.570 -0.256 0.000 2.722 322 I HA 0.576 4.746 4.170 0.000 0.000 0.295 322 I C -1.574 174.616 176.117 0.121 0.000 1.161 322 I CA -1.164 59.947 61.300 -0.315 0.000 1.032 322 I CB 2.144 39.629 38.000 -0.859 0.000 1.244 322 I HN -0.347 nan 8.210 nan 0.000 0.421 323 V N 4.277 124.347 119.914 0.259 0.000 2.656 323 V HA 0.562 4.682 4.120 0.000 0.000 0.307 323 V C -0.768 175.539 176.094 0.355 0.000 1.051 323 V CA -0.495 62.044 62.300 0.398 0.000 0.893 323 V CB 1.947 33.959 31.823 0.314 0.000 0.999 323 V HN 0.965 nan 8.190 nan 0.000 0.426 324 N N 0.769 119.697 118.700 0.380 0.000 2.249 324 N HA 0.252 4.992 4.740 0.000 0.000 0.296 324 N C -0.548 175.069 175.510 0.178 0.000 1.051 324 N CA -0.415 52.711 53.050 0.127 0.000 0.815 324 N CB 2.183 40.610 38.487 -0.100 0.000 1.487 324 N HN 0.517 nan 8.380 nan 0.000 0.475 325 T N 0.419 115.063 114.554 0.151 0.000 2.946 325 T HA 0.109 4.459 4.350 0.000 0.000 0.311 325 T C -0.051 174.708 174.700 0.098 0.000 1.063 325 T CA -0.145 62.053 62.100 0.163 0.000 1.139 325 T CB 0.028 69.015 68.868 0.199 0.000 0.994 325 T HN 0.339 nan 8.240 nan 0.000 0.547 326 V N 7.493 127.455 119.914 0.080 0.000 2.240 326 V HA 0.248 4.368 4.120 0.000 0.000 0.265 326 V C 1.307 177.495 176.094 0.157 0.000 1.073 326 V CA -0.446 61.889 62.300 0.059 0.000 0.857 326 V CB 0.381 32.100 31.823 -0.173 0.000 1.114 326 V HN 0.844 nan 8.190 nan 0.000 0.469 327 V N 4.209 124.225 119.914 0.171 0.000 2.358 327 V HA 0.066 4.186 4.120 0.000 0.000 0.246 327 V C 1.690 177.899 176.094 0.192 0.000 1.047 327 V CA 2.379 64.780 62.300 0.168 0.000 1.035 327 V CB 0.157 32.067 31.823 0.146 0.000 0.658 327 V HN 0.845 nan 8.190 nan 0.000 0.452 328 G N -1.831 107.103 108.800 0.224 0.000 4.644 328 G HA2 0.140 4.100 3.960 0.000 0.000 0.307 328 G HA3 0.140 4.100 3.960 0.000 0.000 0.307 328 G C 0.482 175.523 174.900 0.235 0.000 1.331 328 G CA -0.090 45.141 45.100 0.217 0.000 1.059 328 G HN 0.462 nan 8.290 nan 0.000 0.590 329 F N 0.156 120.144 119.950 0.064 0.000 2.325 329 F HA 0.170 4.697 4.527 -0.000 0.000 0.299 329 F C 1.921 177.725 175.800 0.006 0.000 1.090 329 F CA 1.092 59.062 58.000 -0.049 0.000 1.392 329 F CB 0.337 39.266 39.000 -0.118 0.000 1.053 329 F HN 0.232 nan 8.300 nan 0.000 0.521 330 I N -1.013 119.625 120.570 0.113 0.000 2.726 330 I HA 0.318 4.488 4.170 0.000 0.000 0.243 330 I C 1.131 177.304 176.117 0.093 0.000 1.082 330 I CA 0.682 62.050 61.300 0.113 0.000 1.447 330 I CB -0.287 37.915 38.000 0.337 0.000 1.250 330 I HN 0.124 nan 8.210 nan 0.000 0.453 331 G N -0.152 108.668 108.800 0.034 0.000 2.343 331 G HA2 0.083 4.043 3.960 0.000 0.000 0.289 331 G HA3 0.083 4.043 3.960 0.000 0.000 0.289 331 G C -2.575 172.207 174.900 -0.196 0.000 1.295 331 G CA -0.267 44.679 45.100 -0.256 0.000 0.869 331 G HN -0.176 nan 8.290 nan 0.000 0.522 332 P HA 0.009 nan 4.420 nan 0.000 0.226 332 P C 1.349 178.635 177.300 -0.022 0.000 1.153 332 P CA 1.379 64.446 63.100 -0.056 0.000 0.777 332 P CB 0.136 31.847 31.700 0.018 0.000 0.794 333 E N -0.261 119.816 120.200 -0.206 0.000 2.338 333 E HA -0.173 4.177 4.350 0.000 0.000 0.197 333 E C 1.115 177.521 176.600 -0.323 0.000 1.007 333 E CA 1.106 57.310 56.400 -0.326 0.000 0.849 333 E CB -0.821 28.559 29.700 -0.532 0.000 0.774 333 E HN 0.409 nan 8.360 nan 0.000 0.506 334 Y N 0.281 120.617 120.300 0.059 0.000 2.609 334 Y HA 0.348 4.898 4.550 -0.000 0.000 0.281 334 Y C 1.066 177.009 175.900 0.071 0.000 1.132 334 Y CA -0.479 57.657 58.100 0.060 0.000 1.264 334 Y CB 0.870 39.368 38.460 0.063 0.000 1.325 334 Y HN -0.181 nan 8.280 nan 0.000 0.514 335 L N -0.399 120.949 121.223 0.209 0.000 2.441 335 L HA 0.240 4.580 4.340 0.000 0.000 0.270 335 L C -0.186 176.763 176.870 0.133 0.000 0.973 335 L CA -0.645 54.291 54.840 0.160 0.000 0.842 335 L CB 1.670 43.815 42.059 0.144 0.000 1.239 335 L HN 0.142 nan 8.230 nan 0.000 0.406 336 Y N 3.591 123.898 120.300 0.012 0.000 2.269 336 Y HA 0.056 4.606 4.550 0.000 0.000 0.294 336 Y C 0.826 176.715 175.900 -0.018 0.000 1.120 336 Y CA 0.779 58.868 58.100 -0.018 0.000 1.159 336 Y CB 0.595 39.046 38.460 -0.015 0.000 1.024 336 Y HN 0.825 nan 8.280 nan 0.000 0.532 337 N N -1.421 117.177 118.700 -0.169 0.000 3.229 337 N HA 0.149 4.889 4.740 0.000 0.000 0.315 337 N C -0.180 175.260 175.510 -0.117 0.000 1.520 337 N CA -0.075 52.804 53.050 -0.286 0.000 0.769 337 N CB 0.081 38.408 38.487 -0.266 0.000 1.766 337 N HN -0.138 nan 8.380 nan 0.000 0.618 338 D N -0.170 120.156 120.400 -0.124 0.000 2.106 338 D HA -0.194 4.446 4.640 0.000 0.000 0.191 338 D C 1.671 177.955 176.300 -0.026 0.000 0.997 338 D CA 1.792 55.745 54.000 -0.080 0.000 0.834 338 D CB -0.048 40.698 40.800 -0.089 0.000 0.956 338 D HN 0.620 nan 8.370 nan 0.000 0.448 339 R N 0.590 121.084 120.500 -0.010 0.000 2.081 339 R HA -0.159 4.181 4.340 0.000 0.000 0.235 339 R C 2.017 178.337 176.300 0.034 0.000 1.131 339 R CA 1.435 57.544 56.100 0.015 0.000 0.960 339 R CB -0.142 30.173 30.300 0.025 0.000 0.856 339 R HN 0.270 nan 8.270 nan 0.000 0.436 340 Q N 0.083 119.911 119.800 0.048 0.000 2.123 340 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 340 Q C 2.202 178.244 176.000 0.070 0.000 0.966 340 Q CA 1.526 57.371 55.803 0.069 0.000 0.845 340 Q CB 0.029 28.826 28.738 0.099 0.000 0.907 340 Q HN 0.422 nan 8.270 nan 0.000 0.439 341 I N 0.165 120.770 120.570 0.058 0.000 2.286 341 I HA -0.253 3.917 4.170 0.000 0.000 0.245 341 I C 2.024 178.185 176.117 0.072 0.000 1.104 341 I CA 0.903 62.247 61.300 0.074 0.000 1.397 341 I CB -0.092 37.950 38.000 0.070 0.000 1.072 341 I HN 0.181 nan 8.210 nan 0.000 0.417 342 I N 0.434 121.034 120.570 0.051 0.000 2.127 342 I HA -0.329 3.841 4.170 0.000 0.000 0.241 342 I C 2.760 178.913 176.117 0.060 0.000 1.075 342 I CA 1.327 62.656 61.300 0.049 0.000 1.334 342 I CB -0.313 37.704 38.000 0.029 0.000 1.040 342 I HN 0.175 nan 8.210 nan 0.000 0.405 343 R N 1.592 122.126 120.500 0.056 0.000 2.083 343 R HA -0.165 4.175 4.340 0.000 0.000 0.237 343 R C 2.171 178.518 176.300 0.079 0.000 1.137 343 R CA 2.024 58.158 56.100 0.058 0.000 0.951 343 R CB -0.798 29.531 30.300 0.049 0.000 0.851 343 R HN 0.361 nan 8.270 nan 0.000 0.434 344 A N -0.324 122.550 122.820 0.089 0.000 1.902 344 A HA -0.027 4.293 4.320 0.000 0.000 0.217 344 A C 2.438 180.101 177.584 0.131 0.000 1.181 344 A CA 1.718 53.820 52.037 0.110 0.000 0.623 344 A CB -1.477 17.590 19.000 0.112 0.000 0.818 344 A HN 0.559 nan 8.150 nan 0.000 0.443 345 G N -0.096 108.776 108.800 0.120 0.000 2.440 345 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 345 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 345 G C 1.550 176.542 174.900 0.154 0.000 1.154 345 G CA 1.108 46.284 45.100 0.127 0.000 0.767 345 G HN 0.446 nan 8.290 nan 0.000 0.552 346 L N -0.073 121.233 121.223 0.138 0.000 2.056 346 L HA -0.027 4.313 4.340 0.000 0.000 0.207 346 L C 2.861 179.856 176.870 0.209 0.000 1.078 346 L CA 1.247 56.187 54.840 0.167 0.000 0.749 346 L CB -0.553 41.570 42.059 0.107 0.000 0.901 346 L HN 0.275 nan 8.230 nan 0.000 0.433 347 E N 0.329 120.631 120.200 0.170 0.000 2.038 347 E HA -0.237 4.113 4.350 0.000 0.000 0.195 347 E C 1.840 178.611 176.600 0.285 0.000 1.000 347 E CA 1.595 58.117 56.400 0.202 0.000 0.803 347 E CB -0.073 29.716 29.700 0.149 0.000 0.750 347 E HN 0.429 nan 8.360 nan 0.000 0.448 348 D N -0.523 120.037 120.400 0.267 0.000 2.123 348 D HA -0.176 4.464 4.640 0.000 0.000 0.196 348 D C 1.885 178.317 176.300 0.221 0.000 0.992 348 D CA 1.344 55.544 54.000 0.335 0.000 0.833 348 D CB -0.333 40.646 40.800 0.299 0.000 0.954 348 D HN 0.246 nan 8.370 nan 0.000 0.455 349 H N -0.494 118.638 119.070 0.104 0.000 2.363 349 H HA -0.065 4.491 4.556 0.000 0.000 0.301 349 H C 1.890 177.244 175.328 0.043 0.000 1.074 349 H CA 1.224 57.284 56.048 0.020 0.000 1.354 349 H CB -0.590 29.199 29.762 0.044 0.000 1.397 349 H HN 0.097 nan 8.280 nan 0.000 0.516 350 F N 0.603 120.479 119.950 -0.124 0.000 2.095 350 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 350 F C 2.235 177.971 175.800 -0.107 0.000 1.104 350 F CA 1.927 59.843 58.000 -0.141 0.000 1.232 350 F CB -0.312 38.691 39.000 0.004 0.000 0.987 350 F HN 0.201 nan 8.300 nan 0.000 0.475 351 M N -0.133 119.504 119.600 0.062 0.000 2.175 351 M HA -0.069 4.411 4.480 0.000 0.000 0.264 351 M C 2.504 178.736 176.300 -0.113 0.000 1.063 351 M CA 1.485 56.820 55.300 0.059 0.000 1.119 351 M CB -1.170 31.665 32.600 0.391 0.000 1.377 351 M HN 0.353 nan 8.290 nan 0.000 0.415 352 G N 0.731 109.265 108.800 -0.443 0.000 2.446 352 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 352 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 352 G C 1.699 176.365 174.900 -0.390 0.000 1.168 352 G CA 0.796 45.471 45.100 -0.708 0.000 0.771 352 G HN 0.239 nan 8.290 nan 0.000 0.551 353 K N -0.153 119.990 120.400 -0.428 0.000 2.103 353 K HA 0.079 4.399 4.320 0.000 0.000 0.204 353 K C 2.376 178.784 176.600 -0.320 0.000 1.052 353 K CA 0.398 56.468 56.287 -0.363 0.000 0.945 353 K CB -0.673 31.559 32.500 -0.447 0.000 0.722 353 K HN 0.329 nan 8.250 nan 0.000 0.443 354 L N 1.504 122.464 121.223 -0.438 0.000 2.083 354 L HA -0.077 4.263 4.340 0.000 0.000 0.209 354 L C 1.742 178.509 176.870 -0.170 0.000 1.083 354 L CA 1.684 56.311 54.840 -0.355 0.000 0.752 354 L CB -0.573 41.174 42.059 -0.520 0.000 0.899 354 L HN -0.015 nan 8.230 nan 0.000 0.433 355 S N -0.149 115.474 115.700 -0.129 0.000 2.515 355 S HA 0.188 4.658 4.470 0.000 0.000 0.231 355 S C 1.322 175.899 174.600 -0.039 0.000 0.987 355 S CA 0.665 58.842 58.200 -0.038 0.000 0.936 355 S CB -0.442 62.790 63.200 0.052 0.000 0.766 355 S HN 0.767 nan 8.310 nan 0.000 0.528 356 G N 2.030 110.782 108.800 -0.079 0.000 2.171 356 G HA2 -0.233 3.727 3.960 0.000 0.000 0.238 356 G HA3 -0.233 3.727 3.960 0.000 0.000 0.238 356 G C -0.008 174.874 174.900 -0.029 0.000 1.039 356 G CA 0.314 45.383 45.100 -0.052 0.000 0.759 356 G HN 0.661 nan 8.290 nan 0.000 0.501 357 I N -2.719 117.821 120.570 -0.051 0.000 2.863 357 I HA 0.844 5.014 4.170 0.000 0.000 0.311 357 I C 0.652 176.741 176.117 -0.047 0.000 1.026 357 I CA -0.891 60.399 61.300 -0.017 0.000 1.077 357 I CB 2.160 40.175 38.000 0.024 0.000 1.262 357 I HN 0.095 nan 8.210 nan 0.000 0.461 358 S N 4.345 120.033 115.700 -0.021 0.000 3.530 358 S HA 0.306 4.776 4.470 0.000 0.000 0.279 358 S C -0.201 174.404 174.600 0.010 0.000 1.280 358 S CA -0.587 57.584 58.200 -0.047 0.000 0.946 358 S CB -0.696 62.422 63.200 -0.137 0.000 1.501 358 S HN 0.524 nan 8.310 nan 0.000 0.498 359 M N 5.087 124.690 119.600 0.005 0.000 2.108 359 M HA 0.629 5.109 4.480 0.000 0.000 0.354 359 M C 0.285 176.626 176.300 0.068 0.000 1.229 359 M CA -0.110 55.195 55.300 0.008 0.000 1.081 359 M CB 0.766 33.291 32.600 -0.126 0.000 1.606 359 M HN 0.530 nan 8.290 nan 0.000 0.467 360 G N 2.451 111.189 108.800 -0.103 0.000 3.075 360 G HA2 0.721 4.681 3.960 0.000 0.000 0.253 360 G HA3 0.721 4.681 3.960 0.000 0.000 0.253 360 G C -1.685 172.990 174.900 -0.375 0.000 1.353 360 G CA -0.596 44.206 45.100 -0.497 0.000 1.051 360 G HN 0.819 nan 8.290 nan 0.000 0.553 361 C N 0.313 119.348 119.300 -0.441 0.000 2.607 361 C HA 0.500 4.960 4.460 0.000 0.000 0.350 361 C C -1.051 173.842 174.990 -0.162 0.000 1.101 361 C CA -0.970 57.933 59.018 -0.192 0.000 1.282 361 C CB 0.884 28.576 27.740 -0.080 0.000 1.825 361 C HN 0.715 nan 8.230 nan 0.000 0.460 362 D N 4.647 125.012 120.400 -0.059 0.000 2.398 362 D HA 0.143 4.783 4.640 0.000 0.000 0.250 362 D C 0.283 176.644 176.300 0.101 0.000 1.287 362 D CA 0.082 54.110 54.000 0.047 0.000 0.992 362 D CB -0.031 40.836 40.800 0.112 0.000 1.071 362 D HN 0.683 nan 8.370 nan 0.000 0.514 363 C N 5.010 124.359 119.300 0.082 0.000 2.610 363 C HA 0.347 4.807 4.460 0.000 0.000 0.382 363 C C 0.984 176.072 174.990 0.163 0.000 1.287 363 C CA -0.999 58.088 59.018 0.114 0.000 1.640 363 C CB -2.087 25.705 27.740 0.086 0.000 2.335 363 C HN 0.703 nan 8.230 nan 0.000 0.577 364 C N 3.939 123.377 119.300 0.229 0.000 3.318 364 C HA 0.983 5.443 4.460 0.000 0.000 0.322 364 C C -1.040 174.161 174.990 0.352 0.000 1.398 364 C CA -1.047 58.140 59.018 0.282 0.000 1.339 364 C CB 0.972 28.985 27.740 0.456 0.000 1.668 364 C HN 0.901 nan 8.230 nan 0.000 0.462 365 Y N -0.697 119.711 120.300 0.180 0.000 2.670 365 Y HA 0.855 5.405 4.550 0.000 0.000 0.334 365 Y C -0.223 175.760 175.900 0.138 0.000 1.185 365 Y CA -0.243 57.926 58.100 0.115 0.000 1.053 365 Y CB 0.834 39.313 38.460 0.032 0.000 1.298 365 Y HN 1.061 nan 8.280 nan 0.000 0.459 366 T N -1.932 112.710 114.554 0.147 0.000 2.949 366 T HA 0.365 4.715 4.350 0.000 0.000 0.287 366 T C -0.047 174.774 174.700 0.202 0.000 1.034 366 T CA -0.927 61.230 62.100 0.095 0.000 1.018 366 T CB 1.451 70.401 68.868 0.136 0.000 1.135 366 T HN 0.735 nan 8.240 nan 0.000 0.532 367 N N 0.573 119.393 118.700 0.199 0.000 2.494 367 N HA -0.077 4.663 4.740 0.000 0.000 0.182 367 N C 1.301 176.934 175.510 0.206 0.000 1.076 367 N CA 0.622 53.785 53.050 0.188 0.000 0.908 367 N CB -0.241 38.311 38.487 0.108 0.000 0.967 367 N HN 0.791 nan 8.380 nan 0.000 0.449 368 H N -1.068 118.020 119.070 0.030 0.000 2.551 368 H HA 0.454 5.010 4.556 0.000 0.000 0.271 368 H C 0.310 175.652 175.328 0.022 0.000 0.984 368 H CA -0.443 55.616 56.048 0.019 0.000 1.164 368 H CB -0.211 29.553 29.762 0.004 0.000 1.437 368 H HN -0.086 nan 8.280 nan 0.000 0.550 369 A N 0.849 123.563 122.820 -0.177 0.000 2.279 369 A HA 0.238 4.558 4.320 0.000 0.000 0.303 369 A C -0.380 177.100 177.584 -0.174 0.000 1.108 369 A CA -0.412 51.509 52.037 -0.193 0.000 0.830 369 A CB 0.565 19.476 19.000 -0.148 0.000 1.106 369 A HN 0.234 nan 8.150 nan 0.000 0.493 370 D N 0.532 120.708 120.400 -0.373 0.000 2.551 370 D HA 0.511 5.151 4.640 0.000 0.000 0.223 370 D C -0.209 175.902 176.300 -0.316 0.000 1.144 370 D CA 1.065 54.816 54.000 -0.415 0.000 1.025 370 D CB -0.364 39.938 40.800 -0.830 0.000 1.085 370 D HN 0.792 nan 8.370 nan 0.000 0.506 371 A N 2.715 125.387 122.820 -0.247 0.000 2.594 371 A HA 0.591 4.911 4.320 0.000 0.000 0.296 371 A C -1.376 175.879 177.584 -0.549 0.000 1.056 371 A CA -0.902 50.919 52.037 -0.360 0.000 0.693 371 A CB 1.373 20.201 19.000 -0.287 0.000 1.278 371 A HN 0.416 nan 8.150 nan 0.000 0.408 372 D N -0.261 119.670 120.400 -0.782 0.000 2.812 372 D HA 0.454 5.094 4.640 0.000 0.000 0.318 372 D C 0.574 176.375 176.300 -0.832 0.000 1.234 372 D CA -0.396 53.123 54.000 -0.802 0.000 0.989 372 D CB 0.384 41.011 40.800 -0.288 0.000 1.442 372 D HN 0.246 nan 8.370 nan 0.000 0.537 373 Q N -0.711 118.933 119.800 -0.260 0.000 2.230 373 Q HA 0.058 4.398 4.340 0.000 0.000 0.202 373 Q C 1.087 177.052 176.000 -0.058 0.000 0.963 373 Q CA 1.436 57.238 55.803 -0.002 0.000 0.866 373 Q CB -0.312 28.473 28.738 0.078 0.000 0.931 373 Q HN 0.400 nan 8.270 nan 0.000 0.452 374 N N -0.096 118.540 118.700 -0.107 0.000 2.289 374 N HA -0.141 4.599 4.740 0.000 0.000 0.184 374 N C 1.545 177.003 175.510 -0.086 0.000 1.016 374 N CA 0.992 53.993 53.050 -0.081 0.000 0.872 374 N CB -0.232 38.207 38.487 -0.080 0.000 0.973 374 N HN 0.336 nan 8.380 nan 0.000 0.433 375 L N 1.360 122.495 121.223 -0.147 0.000 2.017 375 L HA -0.058 4.282 4.340 0.000 0.000 0.208 375 L C 1.589 178.437 176.870 -0.036 0.000 1.073 375 L CA 1.749 56.520 54.840 -0.115 0.000 0.745 375 L CB -0.829 41.114 42.059 -0.194 0.000 0.894 375 L HN -0.053 nan 8.230 nan 0.000 0.432 376 N N 0.352 119.053 118.700 0.003 0.000 2.104 376 N HA -0.211 4.529 4.740 0.000 0.000 0.190 376 N C 1.810 177.345 175.510 0.042 0.000 1.024 376 N CA 1.925 55.025 53.050 0.083 0.000 0.853 376 N CB -0.207 38.376 38.487 0.160 0.000 1.008 376 N HN 0.604 nan 8.380 nan 0.000 0.424 377 E N -0.120 120.089 120.200 0.014 0.000 2.112 377 E HA -0.017 4.333 4.350 0.000 0.000 0.190 377 E C 1.414 178.012 176.600 -0.005 0.000 0.979 377 E CA 0.384 56.787 56.400 0.004 0.000 0.814 377 E CB -0.007 29.689 29.700 -0.007 0.000 0.762 377 E HN 0.311 nan 8.360 nan 0.000 0.460 378 N N 1.059 119.752 118.700 -0.012 0.000 2.036 378 N HA -0.183 4.557 4.740 0.000 0.000 0.195 378 N C 1.791 177.301 175.510 0.000 0.000 1.037 378 N CA 0.927 53.971 53.050 -0.011 0.000 0.855 378 N CB -0.347 38.130 38.487 -0.018 0.000 1.033 378 N HN 0.103 nan 8.380 nan 0.000 0.423 379 L N 1.300 122.530 121.223 0.011 0.000 2.072 379 L HA 0.063 4.403 4.340 0.000 0.000 0.205 379 L C 2.195 179.078 176.870 0.021 0.000 1.079 379 L CA 1.262 56.116 54.840 0.023 0.000 0.752 379 L CB -0.714 41.370 42.059 0.041 0.000 0.906 379 L HN 0.254 nan 8.230 nan 0.000 0.436 380 M N -1.583 118.034 119.600 0.027 0.000 2.213 380 M HA -0.194 4.286 4.480 0.000 0.000 0.263 380 M C 2.016 178.310 176.300 -0.010 0.000 1.062 380 M CA 2.089 57.411 55.300 0.037 0.000 1.105 380 M CB -0.651 31.985 32.600 0.060 0.000 1.385 380 M HN 0.296 nan 8.290 nan 0.000 0.417 381 I N 0.789 121.342 120.570 -0.029 0.000 2.277 381 I HA -0.205 3.965 4.170 0.000 0.000 0.243 381 I C 2.425 178.517 176.117 -0.041 0.000 1.094 381 I CA 0.781 62.044 61.300 -0.061 0.000 1.393 381 I CB -0.340 37.632 38.000 -0.047 0.000 1.078 381 I HN 0.303 nan 8.210 nan 0.000 0.417 382 L N 0.285 121.500 121.223 -0.013 0.000 2.043 382 L HA -0.260 4.080 4.340 0.000 0.000 0.212 382 L C 2.495 179.369 176.870 0.006 0.000 1.075 382 L CA 1.549 56.392 54.840 0.006 0.000 0.752 382 L CB -0.495 41.575 42.059 0.019 0.000 0.891 382 L HN 0.282 nan 8.230 nan 0.000 0.432 383 L N -0.981 120.234 121.223 -0.012 0.000 2.156 383 L HA -0.122 4.218 4.340 0.000 0.000 0.208 383 L C 2.809 179.644 176.870 -0.059 0.000 1.095 383 L CA 0.808 55.608 54.840 -0.066 0.000 0.770 383 L CB -0.554 41.444 42.059 -0.101 0.000 0.914 383 L HN 0.231 nan 8.230 nan 0.000 0.439 384 A N 0.192 123.003 122.820 -0.015 0.000 1.933 384 A HA -0.238 4.082 4.320 0.000 0.000 0.218 384 A C 2.417 179.991 177.584 -0.017 0.000 1.175 384 A CA 2.263 54.282 52.037 -0.030 0.000 0.628 384 A CB -0.952 17.855 19.000 -0.322 0.000 0.814 384 A HN 0.518 nan 8.150 nan 0.000 0.444 385 T N -2.523 112.021 114.554 -0.018 0.000 2.915 385 T HA 0.132 4.482 4.350 0.000 0.000 0.269 385 T C 1.671 176.404 174.700 0.054 0.000 1.071 385 T CA 1.407 63.518 62.100 0.017 0.000 1.132 385 T CB -0.412 68.471 68.868 0.025 0.000 0.878 385 T HN 0.580 nan 8.240 nan 0.000 0.479 386 A N 0.838 123.699 122.820 0.069 0.000 2.235 386 A HA 0.547 4.867 4.320 0.000 0.000 0.208 386 A C 1.958 179.667 177.584 0.209 0.000 1.172 386 A CA 0.587 52.714 52.037 0.149 0.000 0.786 386 A CB -1.228 17.905 19.000 0.222 0.000 0.804 386 A HN 1.486 nan 8.150 nan 0.000 0.479 387 G N -1.449 107.426 108.800 0.125 0.000 2.160 387 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 387 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 387 G C 0.358 175.356 174.900 0.163 0.000 1.022 387 G CA 0.112 45.303 45.100 0.152 0.000 0.741 387 G HN 1.032 nan 8.290 nan 0.000 0.508 388 C N 0.401 119.664 119.300 -0.062 0.000 2.419 388 C HA 0.139 4.599 4.460 0.000 0.000 0.398 388 C C 2.046 177.030 174.990 -0.011 0.000 1.498 388 C CA 0.606 59.481 59.018 -0.238 0.000 1.494 388 C CB -0.667 26.882 27.740 -0.319 0.000 2.485 388 C HN 0.586 nan 8.230 nan 0.000 0.608 389 N N 2.424 121.124 118.700 -0.000 0.000 2.188 389 N HA 0.066 4.806 4.740 0.000 0.000 0.184 389 N C -0.345 175.107 175.510 -0.096 0.000 1.018 389 N CA 1.627 54.681 53.050 0.007 0.000 0.858 389 N CB -0.075 38.459 38.487 0.079 0.000 0.989 389 N HN 0.916 nan 8.380 nan 0.000 0.426 390 Y N -1.873 118.184 120.300 -0.404 0.000 2.641 390 Y HA 0.518 5.068 4.550 -0.000 0.000 0.333 390 Y C -0.857 174.826 175.900 -0.363 0.000 1.174 390 Y CA -2.044 55.720 58.100 -0.560 0.000 1.057 390 Y CB 0.378 38.585 38.460 -0.421 0.000 1.322 390 Y HN -0.106 nan 8.280 nan 0.000 0.457 391 I N -0.151 120.228 120.570 -0.318 0.000 3.436 391 I HA 0.676 4.846 4.170 0.000 0.000 0.300 391 I C -0.430 175.692 176.117 0.009 0.000 1.131 391 I CA -1.563 59.654 61.300 -0.139 0.000 1.001 391 I CB 1.727 39.763 38.000 0.060 0.000 1.305 391 I HN 0.520 nan 8.210 nan 0.000 0.494 392 M N 1.340 120.963 119.600 0.038 0.000 2.283 392 M HA 0.516 4.996 4.480 0.000 0.000 0.314 392 M C 0.080 176.416 176.300 0.059 0.000 1.153 392 M CA -0.315 55.027 55.300 0.070 0.000 1.084 392 M CB 0.646 33.285 32.600 0.065 0.000 1.468 392 M HN 0.838 nan 8.290 nan 0.000 0.474 393 G N 1.940 110.784 108.800 0.074 0.000 2.666 393 G HA2 0.743 4.703 3.960 0.000 0.000 0.303 393 G HA3 0.743 4.703 3.960 0.000 0.000 0.303 393 G C -1.020 173.689 174.900 -0.319 0.000 1.412 393 G CA -0.582 44.515 45.100 -0.005 0.000 0.979 393 G HN 0.613 nan 8.290 nan 0.000 0.507 394 M N 1.575 120.694 119.600 -0.801 0.000 2.631 394 M HA 0.369 4.849 4.480 0.000 0.000 0.288 394 M C -2.717 172.820 176.300 -1.271 0.000 1.260 394 M CA -2.003 52.731 55.300 -0.944 0.000 0.842 394 M CB 3.204 35.562 32.600 -0.404 0.000 1.743 394 M HN 0.141 nan 8.290 nan 0.000 0.461 395 P HA 0.154 nan 4.420 nan 0.000 0.264 395 P C 0.018 177.186 177.300 -0.220 0.000 1.236 395 P CA 0.424 63.334 63.100 -0.316 0.000 0.811 395 P CB -0.061 31.650 31.700 0.018 0.000 0.840 396 L N 2.197 123.316 121.223 -0.173 0.000 4.739 396 L HA -0.358 3.982 4.340 0.000 0.000 0.437 396 L C 1.365 178.127 176.870 -0.181 0.000 1.117 396 L CA 0.905 55.666 54.840 -0.132 0.000 0.970 396 L CB -2.451 39.557 42.059 -0.085 0.000 1.965 396 L HN 0.738 nan 8.230 nan 0.000 0.872 397 G N -0.832 107.801 108.800 -0.278 0.000 2.176 397 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 397 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 397 G C -0.001 174.714 174.900 -0.308 0.000 0.979 397 G CA 0.344 45.270 45.100 -0.290 0.000 0.641 397 G HN 0.497 nan 8.290 nan 0.000 0.530 398 D N 1.333 121.590 120.400 -0.239 0.000 2.352 398 D HA 0.393 5.033 4.640 0.000 0.000 0.245 398 D C -0.375 175.814 176.300 -0.185 0.000 1.224 398 D CA -0.367 53.513 54.000 -0.201 0.000 0.879 398 D CB 0.496 41.223 40.800 -0.121 0.000 1.057 398 D HN 0.133 nan 8.370 nan 0.000 0.491 399 D N 3.402 123.666 120.400 -0.226 0.000 2.325 399 D HA 0.047 4.687 4.640 0.000 0.000 0.251 399 D C 1.385 177.670 176.300 -0.024 0.000 1.196 399 D CA -0.369 53.572 54.000 -0.099 0.000 0.866 399 D CB 0.769 41.550 40.800 -0.032 0.000 1.101 399 D HN 0.560 nan 8.370 nan 0.000 0.476 400 I N 1.320 121.888 120.570 -0.003 0.000 3.793 400 I HA 0.031 4.201 4.170 0.000 0.000 0.315 400 I C 1.017 177.146 176.117 0.021 0.000 1.275 400 I CA 0.155 61.457 61.300 0.003 0.000 1.214 400 I CB -0.043 37.959 38.000 0.004 0.000 1.018 400 I HN 0.250 nan 8.210 nan 0.000 0.439 401 M N -1.039 118.588 119.600 0.044 0.000 2.114 401 M HA 0.373 4.853 4.480 0.000 0.000 0.325 401 M C 1.124 177.464 176.300 0.067 0.000 0.946 401 M CA 0.653 55.980 55.300 0.045 0.000 1.137 401 M CB -0.007 32.617 32.600 0.041 0.000 2.041 401 M HN -0.013 nan 8.290 nan 0.000 0.692 402 L N 0.981 122.282 121.223 0.130 0.000 2.529 402 L HA 0.238 4.578 4.340 0.000 0.000 0.223 402 L C -0.134 176.814 176.870 0.130 0.000 1.113 402 L CA -0.050 54.890 54.840 0.167 0.000 0.861 402 L CB -0.291 41.971 42.059 0.338 0.000 1.012 402 L HN 0.499 nan 8.230 nan 0.000 0.461 403 N N 0.287 119.066 118.700 0.132 0.000 2.746 403 N HA -0.233 4.507 4.740 0.000 0.000 0.250 403 N C -0.914 174.657 175.510 0.102 0.000 1.055 403 N CA 1.177 54.260 53.050 0.055 0.000 0.699 403 N CB -1.621 36.855 38.487 -0.019 0.000 0.919 403 N HN 0.567 nan 8.380 nan 0.000 0.548 404 Y N -2.653 117.561 120.300 -0.143 0.000 2.725 404 Y HA 0.705 5.255 4.550 0.000 0.000 0.333 404 Y C -1.088 174.665 175.900 -0.245 0.000 1.242 404 Y CA -1.371 56.603 58.100 -0.211 0.000 1.059 404 Y CB 0.669 39.006 38.460 -0.206 0.000 1.306 404 Y HN -0.043 nan 8.280 nan 0.000 0.454 405 Q N 1.381 120.762 119.800 -0.698 0.000 2.348 405 Q HA 0.566 4.906 4.340 0.000 0.000 0.265 405 Q C -0.201 175.371 176.000 -0.712 0.000 0.998 405 Q CA -0.482 54.855 55.803 -0.776 0.000 0.831 405 Q CB 2.099 30.388 28.738 -0.747 0.000 1.251 405 Q HN 0.884 nan 8.270 nan 0.000 0.456 406 T N 0.287 114.443 114.554 -0.663 0.000 2.898 406 T HA 0.541 4.891 4.350 0.000 0.000 0.283 406 T C -0.156 174.442 174.700 -0.169 0.000 1.059 406 T CA -0.370 61.538 62.100 -0.320 0.000 0.958 406 T CB 0.525 69.227 68.868 -0.277 0.000 1.594 406 T HN 0.702 nan 8.240 nan 0.000 0.598 407 T N 0.788 115.287 114.554 -0.090 0.000 2.909 407 T HA 0.706 5.056 4.350 0.000 0.000 0.289 407 T C 0.251 174.871 174.700 -0.134 0.000 1.005 407 T CA -0.728 61.339 62.100 -0.055 0.000 1.084 407 T CB 0.807 69.687 68.868 0.020 0.000 0.975 407 T HN 0.789 nan 8.240 nan 0.000 0.509 408 A N 1.668 124.421 122.820 -0.112 0.000 2.366 408 A HA 0.533 4.853 4.320 0.000 0.000 0.249 408 A C 1.008 178.504 177.584 -0.147 0.000 1.084 408 A CA -0.766 51.164 52.037 -0.178 0.000 0.794 408 A CB -0.394 18.578 19.000 -0.046 0.000 1.034 408 A HN 0.907 nan 8.150 nan 0.000 0.491 409 F N -0.220 119.634 119.950 -0.160 0.000 2.120 409 F HA -0.291 4.236 4.527 0.000 0.000 0.300 409 F C 2.167 177.723 175.800 -0.406 0.000 1.095 409 F CA 2.197 60.014 58.000 -0.304 0.000 1.249 409 F CB -0.561 38.110 39.000 -0.549 0.000 0.995 409 F HN 0.787 nan 8.300 nan 0.000 0.480 410 H N -0.299 118.545 119.070 -0.377 0.000 2.394 410 H HA -0.193 4.363 4.556 0.000 0.000 0.297 410 H C 1.726 177.058 175.328 0.006 0.000 1.113 410 H CA 1.839 57.772 56.048 -0.192 0.000 1.277 410 H CB -0.447 29.221 29.762 -0.157 0.000 1.370 410 H HN 0.184 nan 8.280 nan 0.000 0.506 411 D N -0.758 119.714 120.400 0.121 0.000 2.183 411 D HA -0.078 4.562 4.640 0.000 0.000 0.203 411 D C 2.003 178.382 176.300 0.130 0.000 0.969 411 D CA 1.187 55.248 54.000 0.102 0.000 0.842 411 D CB -0.284 40.559 40.800 0.071 0.000 0.957 411 D HN 0.365 nan 8.370 nan 0.000 0.484 412 T N 0.620 115.298 114.554 0.206 0.000 2.737 412 T HA -0.058 4.292 4.350 0.000 0.000 0.265 412 T C 2.026 176.867 174.700 0.235 0.000 1.038 412 T CA 1.312 63.601 62.100 0.315 0.000 1.144 412 T CB -0.154 68.932 68.868 0.363 0.000 0.866 412 T HN 0.160 nan 8.240 nan 0.000 0.434 413 A N 1.234 124.193 122.820 0.232 0.000 1.933 413 A HA -0.129 4.191 4.320 0.000 0.000 0.218 413 A C 2.517 180.185 177.584 0.140 0.000 1.175 413 A CA 2.096 54.262 52.037 0.215 0.000 0.628 413 A CB -1.206 17.976 19.000 0.303 0.000 0.814 413 A HN 0.478 nan 8.150 nan 0.000 0.444 414 T N -0.480 114.145 114.554 0.119 0.000 2.674 414 T HA -0.122 4.229 4.350 0.000 0.000 0.265 414 T C 1.880 176.575 174.700 -0.009 0.000 1.039 414 T CA 1.562 63.700 62.100 0.064 0.000 1.150 414 T CB -0.513 68.391 68.868 0.061 0.000 0.864 414 T HN 0.131 nan 8.240 nan 0.000 0.427 415 V N 1.440 121.308 119.914 -0.077 0.000 2.332 415 V HA -0.209 3.911 4.120 0.000 0.000 0.248 415 V C 2.675 178.640 176.094 -0.216 0.000 1.055 415 V CA 1.728 63.881 62.300 -0.245 0.000 1.038 415 V CB -0.542 30.923 31.823 -0.597 0.000 0.651 415 V HN 0.381 nan 8.190 nan 0.000 0.450 416 R N -0.663 119.774 120.500 -0.104 0.000 2.081 416 R HA -0.176 4.164 4.340 0.000 0.000 0.235 416 R C 2.345 178.649 176.300 0.007 0.000 1.131 416 R CA 1.671 57.766 56.100 -0.008 0.000 0.960 416 R CB -0.240 30.125 30.300 0.109 0.000 0.856 416 R HN 0.588 nan 8.270 nan 0.000 0.436 417 Q N -0.065 119.747 119.800 0.020 0.000 2.269 417 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 417 Q C 1.943 177.947 176.000 0.007 0.000 0.946 417 Q CA 0.430 56.248 55.803 0.026 0.000 0.877 417 Q CB 0.146 28.910 28.738 0.044 0.000 0.963 417 Q HN 0.161 nan 8.270 nan 0.000 0.472 418 L N 0.043 121.258 121.223 -0.012 0.000 2.056 418 L HA -0.090 4.250 4.340 0.000 0.000 0.207 418 L C 1.422 178.277 176.870 -0.026 0.000 1.078 418 L CA 1.735 56.563 54.840 -0.021 0.000 0.749 418 L CB 0.110 42.146 42.059 -0.038 0.000 0.901 418 L HN 0.161 nan 8.230 nan 0.000 0.433 419 L N -0.598 120.598 121.223 -0.045 0.000 2.728 419 L HA 0.207 4.547 4.340 0.000 0.000 0.238 419 L C 0.485 177.347 176.870 -0.013 0.000 1.143 419 L CA -0.037 54.779 54.840 -0.040 0.000 0.937 419 L CB -0.190 41.822 42.059 -0.079 0.000 1.225 419 L HN 0.379 nan 8.230 nan 0.000 0.507 420 N N 1.436 120.136 118.700 -0.001 0.000 2.738 420 N HA -0.199 4.541 4.740 0.000 0.000 0.249 420 N C -0.795 174.734 175.510 0.031 0.000 1.047 420 N CA 0.661 53.722 53.050 0.018 0.000 0.707 420 N CB -1.204 37.294 38.487 0.019 0.000 0.937 420 N HN 0.297 nan 8.380 nan 0.000 0.545 421 L N 0.125 121.369 121.223 0.035 0.000 2.334 421 L HA 0.599 4.939 4.340 0.000 0.000 0.275 421 L C 0.942 177.877 176.870 0.109 0.000 1.036 421 L CA -0.979 53.906 54.840 0.074 0.000 0.807 421 L CB 1.354 43.461 42.059 0.080 0.000 1.231 421 L HN -0.032 nan 8.230 nan 0.000 0.438 422 R N 1.231 121.808 120.500 0.129 0.000 2.758 422 R HA 0.553 4.893 4.340 0.000 0.000 0.265 422 R C -2.453 173.956 176.300 0.181 0.000 1.016 422 R CA -2.404 53.780 56.100 0.140 0.000 1.040 422 R CB 0.773 31.140 30.300 0.112 0.000 1.152 422 R HN 0.236 nan 8.270 nan 0.000 0.503 423 P HA 0.045 nan 4.420 nan 0.000 0.272 423 P C -0.403 177.000 177.300 0.170 0.000 1.254 423 P CA -0.183 63.046 63.100 0.215 0.000 0.795 423 P CB 0.307 32.213 31.700 0.344 0.000 1.022 424 S N 2.700 118.480 115.700 0.133 0.000 2.810 424 S HA -0.049 4.421 4.470 0.000 0.000 0.329 424 S C -1.138 173.571 174.600 0.181 0.000 1.231 424 S CA -0.254 58.024 58.200 0.131 0.000 1.042 424 S CB -0.649 62.611 63.200 0.100 0.000 0.756 424 S HN 0.455 nan 8.310 nan 0.000 0.504 425 P HA -0.123 nan 4.420 nan 0.000 0.216 425 P C 0.850 178.232 177.300 0.137 0.000 1.150 425 P CA 1.144 64.317 63.100 0.122 0.000 0.837 425 P CB 0.188 31.941 31.700 0.089 0.000 0.786 426 E N -0.754 119.532 120.200 0.144 0.000 2.072 426 E HA -0.130 4.220 4.350 0.000 0.000 0.191 426 E C 1.898 178.626 176.600 0.214 0.000 0.985 426 E CA 0.945 57.432 56.400 0.145 0.000 0.801 426 E CB -1.083 28.683 29.700 0.111 0.000 0.750 426 E HN 0.233 nan 8.360 nan 0.000 0.452 427 F N 1.423 121.431 119.950 0.096 0.000 2.206 427 F HA -0.103 4.424 4.527 0.000 0.000 0.298 427 F C 2.324 178.264 175.800 0.233 0.000 1.090 427 F CA 1.398 59.489 58.000 0.150 0.000 1.323 427 F CB 0.188 39.241 39.000 0.088 0.000 1.028 427 F HN -0.013 nan 8.300 nan 0.000 0.492 428 E N 0.323 120.697 120.200 0.291 0.000 2.058 428 E HA -0.265 4.085 4.350 0.000 0.000 0.194 428 E C 2.360 179.006 176.600 0.076 0.000 0.997 428 E CA 1.366 57.867 56.400 0.169 0.000 0.801 428 E CB -0.162 29.632 29.700 0.157 0.000 0.746 428 E HN 0.384 nan 8.360 nan 0.000 0.450 429 R N -0.471 120.085 120.500 0.093 0.000 2.091 429 R HA -0.191 4.149 4.340 0.000 0.000 0.238 429 R C 2.112 178.439 176.300 0.045 0.000 1.136 429 R CA 1.746 57.882 56.100 0.060 0.000 0.959 429 R CB -0.561 29.786 30.300 0.078 0.000 0.856 429 R HN 0.416 nan 8.270 nan 0.000 0.437 430 W N 1.431 122.655 121.300 -0.127 0.000 2.358 430 W HA -0.139 4.521 4.660 0.000 0.000 0.303 430 W C 1.607 177.991 176.519 -0.224 0.000 1.208 430 W CA 1.217 58.452 57.345 -0.183 0.000 1.274 430 W CB -0.317 28.983 29.460 -0.268 0.000 1.138 430 W HN -0.036 nan 8.180 nan 0.000 0.515 431 L N 0.426 121.479 121.223 -0.284 0.000 2.083 431 L HA -0.215 4.125 4.340 0.000 0.000 0.209 431 L C 2.392 179.046 176.870 -0.359 0.000 1.083 431 L CA 1.815 56.398 54.840 -0.428 0.000 0.752 431 L CB -0.830 41.130 42.059 -0.164 0.000 0.899 431 L HN 0.043 nan 8.230 nan 0.000 0.433 432 E N -0.249 119.822 120.200 -0.215 0.000 2.106 432 E HA -0.178 4.172 4.350 0.000 0.000 0.192 432 E C 2.267 178.743 176.600 -0.207 0.000 0.984 432 E CA 1.511 57.812 56.400 -0.165 0.000 0.806 432 E CB -0.021 29.628 29.700 -0.085 0.000 0.750 432 E HN 0.518 nan 8.360 nan 0.000 0.458 433 S N 0.138 115.693 115.700 -0.243 0.000 2.461 433 S HA -0.024 4.446 4.470 0.000 0.000 0.228 433 S C 1.839 176.240 174.600 -0.332 0.000 1.005 433 S CA 0.506 58.568 58.200 -0.231 0.000 0.942 433 S CB 0.082 63.183 63.200 -0.165 0.000 0.776 433 S HN 0.077 nan 8.310 nan 0.000 0.514 434 M N 0.950 120.227 119.600 -0.539 0.000 2.558 434 M HA 0.234 4.714 4.480 0.000 0.000 0.255 434 M C 1.798 177.834 176.300 -0.440 0.000 1.113 434 M CA 0.904 55.845 55.300 -0.598 0.000 1.097 434 M CB -1.392 30.608 32.600 -1.001 0.000 1.426 434 M HN 0.655 nan 8.290 nan 0.000 0.488 435 G N 0.680 109.273 108.800 -0.345 0.000 2.136 435 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 435 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 435 G C 0.871 175.613 174.900 -0.264 0.000 0.989 435 G CA 0.432 45.376 45.100 -0.259 0.000 0.682 435 G HN 0.490 nan 8.290 nan 0.000 0.522 436 I N -0.723 119.660 120.570 -0.311 0.000 2.585 436 I HA 0.328 4.498 4.170 0.000 0.000 0.254 436 I C 1.477 177.496 176.117 -0.163 0.000 1.129 436 I CA 0.874 62.017 61.300 -0.262 0.000 1.455 436 I CB 0.113 37.938 38.000 -0.291 0.000 1.111 436 I HN 0.378 nan 8.210 nan 0.000 0.433 437 M N 0.868 120.382 119.600 -0.143 0.000 2.393 437 M HA 0.665 5.145 4.480 0.000 0.000 0.316 437 M C -1.522 174.738 176.300 -0.068 0.000 1.087 437 M CA -0.525 54.732 55.300 -0.072 0.000 0.937 437 M CB 2.081 34.666 32.600 -0.025 0.000 1.668 437 M HN -0.033 nan 8.290 nan 0.000 0.438 438 A N 3.608 126.402 122.820 -0.042 0.000 2.359 438 A HA 0.569 4.889 4.320 0.000 0.000 0.303 438 A C -0.334 177.245 177.584 -0.009 0.000 1.066 438 A CA -0.608 51.410 52.037 -0.032 0.000 0.730 438 A CB 0.685 19.661 19.000 -0.040 0.000 1.211 438 A HN 0.982 nan 8.150 nan 0.000 0.439 439 N N 1.265 119.965 118.700 -0.000 0.000 2.727 439 N HA -0.239 4.501 4.740 0.000 0.000 0.249 439 N C 1.024 176.548 175.510 0.025 0.000 1.048 439 N CA 2.175 55.232 53.050 0.012 0.000 0.714 439 N CB -1.070 37.421 38.487 0.007 0.000 0.959 439 N HN 2.178 nan 8.380 nan 0.000 0.544 440 G N -1.029 107.792 108.800 0.035 0.000 2.179 440 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 440 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 440 G C 0.107 175.040 174.900 0.055 0.000 0.977 440 G CA 0.708 45.841 45.100 0.055 0.000 0.641 440 G HN 0.574 nan 8.290 nan 0.000 0.533 441 R N -0.310 120.210 120.500 0.034 0.000 2.637 441 R HA 0.632 4.972 4.340 0.000 0.000 0.291 441 R C 0.496 176.804 176.300 0.014 0.000 0.963 441 R CA -1.022 55.097 56.100 0.031 0.000 0.901 441 R CB 1.406 31.718 30.300 0.019 0.000 1.160 441 R HN 0.160 nan 8.270 nan 0.000 0.457 442 L N 3.112 124.347 121.223 0.019 0.000 2.559 442 L HA 0.004 4.344 4.340 0.000 0.000 0.274 442 L C 1.189 178.034 176.870 -0.043 0.000 1.205 442 L CA 0.230 55.058 54.840 -0.020 0.000 0.907 442 L CB 0.016 42.065 42.059 -0.017 0.000 1.153 442 L HN 0.800 nan 8.230 nan 0.000 0.490 443 T N 0.074 114.583 114.554 -0.075 0.000 2.701 443 T HA 0.080 4.430 4.350 0.000 0.000 0.303 443 T C 1.140 175.789 174.700 -0.085 0.000 1.030 443 T CA -0.540 61.512 62.100 -0.080 0.000 1.010 443 T CB 0.919 69.725 68.868 -0.104 0.000 1.007 443 T HN 0.552 nan 8.240 nan 0.000 0.532 444 K N 0.095 120.451 120.400 -0.073 0.000 2.074 444 K HA -0.130 4.190 4.320 0.000 0.000 0.209 444 K C 2.575 179.117 176.600 -0.096 0.000 1.048 444 K CA 1.522 57.767 56.287 -0.069 0.000 0.926 444 K CB -0.171 32.296 32.500 -0.056 0.000 0.713 444 K HN 0.500 nan 8.250 nan 0.000 0.444 445 R N 0.409 120.836 120.500 -0.121 0.000 2.276 445 R HA 0.089 4.429 4.340 0.000 0.000 0.203 445 R C 0.785 176.967 176.300 -0.196 0.000 1.017 445 R CA 0.044 56.055 56.100 -0.148 0.000 1.010 445 R CB 0.039 30.241 30.300 -0.163 0.000 0.900 445 R HN 0.110 nan 8.270 nan 0.000 0.469 446 A N -0.041 122.652 122.820 -0.212 0.000 2.366 446 A HA 0.433 4.753 4.320 0.000 0.000 0.250 446 A C 1.149 178.491 177.584 -0.403 0.000 1.099 446 A CA 0.451 52.313 52.037 -0.291 0.000 0.794 446 A CB -0.164 18.683 19.000 -0.255 0.000 1.056 446 A HN 0.402 nan 8.150 nan 0.000 0.499 447 G N -0.615 107.765 108.800 -0.700 0.000 2.143 447 G HA2 -0.163 3.797 3.960 0.000 0.000 0.248 447 G HA3 -0.163 3.797 3.960 0.000 0.000 0.248 447 G C -0.220 174.433 174.900 -0.411 0.000 0.991 447 G CA 0.793 45.222 45.100 -1.118 0.000 0.689 447 G HN 1.220 nan 8.290 nan 0.000 0.522 448 D N -0.446 119.810 120.400 -0.240 0.000 2.421 448 D HA 0.494 5.134 4.640 0.000 0.000 0.254 448 D C -0.719 175.591 176.300 0.015 0.000 1.238 448 D CA -1.902 52.051 54.000 -0.078 0.000 0.919 448 D CB 1.573 42.315 40.800 -0.097 0.000 1.152 448 D HN 0.033 nan 8.370 nan 0.000 0.552 449 P HA -0.102 nan 4.420 nan 0.000 0.226 449 P C 1.025 178.535 177.300 0.350 0.000 1.153 449 P CA 0.554 63.853 63.100 0.331 0.000 0.777 449 P CB 0.141 32.023 31.700 0.302 0.000 0.794 450 S N -1.026 114.763 115.700 0.147 0.000 2.561 450 S HA -0.004 4.466 4.470 0.000 0.000 0.225 450 S C 1.902 176.582 174.600 0.133 0.000 0.977 450 S CA -0.046 58.229 58.200 0.124 0.000 0.926 450 S CB -1.400 61.787 63.200 -0.022 0.000 0.769 450 S HN 0.058 nan 8.310 nan 0.000 0.533 451 L N -0.316 120.891 121.223 -0.026 0.000 2.187 451 L HA 0.000 4.340 4.340 0.000 0.000 0.213 451 L C 1.227 177.903 176.870 -0.325 0.000 1.100 451 L CA 1.315 55.999 54.840 -0.261 0.000 0.765 451 L CB -0.315 41.434 42.059 -0.516 0.000 0.904 451 L HN 0.365 nan 8.230 nan 0.000 0.437 452 F N -1.743 118.159 119.950 -0.080 0.000 2.773 452 F HA 0.115 4.642 4.527 0.000 0.000 0.304 452 F C 0.542 176.156 175.800 -0.309 0.000 1.129 452 F CA -0.040 57.782 58.000 -0.296 0.000 1.378 452 F CB -0.096 38.510 39.000 -0.657 0.000 1.095 452 F HN -0.132 nan 8.300 nan 0.000 0.565 453 F N 0.000 119.966 119.950 0.027 0.000 2.286 453 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 453 F CA 0.000 58.008 58.000 0.014 0.000 1.383 453 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 453 F HN 0.000 nan 8.300 nan 0.000 0.574