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 3abs_1_A 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 K N 1.717 122.142 120.400 0.041 0.000 2.258 2 K HA 0.463 4.783 4.320 -0.000 0.000 0.284 2 K C -0.452 176.193 176.600 0.076 0.000 1.051 2 K CA -0.603 55.716 56.287 0.054 0.000 0.923 2 K CB 0.883 33.413 32.500 0.049 0.000 1.046 2 K HN 0.753 nan 8.250 nan 0.000 0.474 3 L N 4.636 125.920 121.223 0.101 0.000 2.857 3 L HA 0.170 4.510 4.340 -0.000 0.000 0.249 3 L C -0.115 176.910 176.870 0.258 0.000 1.172 3 L CA 0.520 55.457 54.840 0.162 0.000 0.980 3 L CB -0.781 41.365 42.059 0.146 0.000 1.299 3 L HN 0.658 nan 8.230 nan 0.000 0.535 4 K N -1.756 118.761 120.400 0.195 0.000 2.533 4 K HA 0.672 4.992 4.320 -0.000 0.000 0.272 4 K C -0.864 175.836 176.600 0.167 0.000 0.985 4 K CA -0.639 55.769 56.287 0.201 0.000 0.876 4 K CB 2.809 35.367 32.500 0.097 0.000 1.452 4 K HN -0.216 nan 8.250 nan 0.000 0.439 5 T N -0.139 114.525 114.554 0.184 0.000 2.843 5 T HA 0.438 4.788 4.350 -0.000 0.000 0.302 5 T C -1.354 173.438 174.700 0.153 0.000 1.232 5 T CA -0.452 61.730 62.100 0.136 0.000 1.009 5 T CB 2.022 70.959 68.868 0.114 0.000 1.254 5 T HN 0.598 nan 8.240 nan 0.000 0.504 6 T N 3.001 117.615 114.554 0.100 0.000 2.794 6 T HA 0.678 5.028 4.350 -0.000 0.000 0.280 6 T C -1.133 173.612 174.700 0.075 0.000 0.987 6 T CA -0.480 61.686 62.100 0.111 0.000 0.993 6 T CB 0.977 69.878 68.868 0.054 0.000 0.939 6 T HN 0.454 nan 8.240 nan 0.000 0.449 7 L N 4.344 125.664 121.223 0.162 0.000 2.404 7 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 7 L C -0.477 176.456 176.870 0.106 0.000 0.980 7 L CA -0.490 54.331 54.840 -0.032 0.000 0.836 7 L CB 0.182 42.162 42.059 -0.132 0.000 1.238 7 L HN 0.815 nan 8.230 nan 0.000 0.408 8 F N 5.119 125.129 119.950 0.100 0.000 3.090 8 F HA -0.169 4.358 4.527 -0.000 0.000 0.282 8 F C 1.585 177.428 175.800 0.072 0.000 0.923 8 F CA 1.083 59.130 58.000 0.078 0.000 0.977 8 F CB -1.596 37.450 39.000 0.076 0.000 0.954 8 F HN 0.924 nan 8.300 nan 0.000 0.695 9 G N -1.196 107.705 108.800 0.168 0.000 2.253 9 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 9 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 9 G C 0.066 175.014 174.900 0.079 0.000 0.998 9 G CA 0.116 45.281 45.100 0.108 0.000 0.621 9 G HN 0.440 nan 8.290 nan 0.000 0.524 10 N N 0.473 119.241 118.700 0.114 0.000 2.456 10 N HA 0.516 5.256 4.740 -0.000 0.000 0.288 10 N C 0.080 175.562 175.510 -0.047 0.000 1.059 10 N CA -0.227 52.817 53.050 -0.009 0.000 0.946 10 N CB 2.088 40.536 38.487 -0.065 0.000 1.150 10 N HN 0.133 nan 8.380 nan 0.000 0.479 11 V N 2.813 122.634 119.914 -0.156 0.000 2.498 11 V HA 0.161 4.281 4.120 -0.000 0.000 0.279 11 V C -0.623 175.288 176.094 -0.305 0.000 1.048 11 V CA -0.268 61.965 62.300 -0.111 0.000 0.967 11 V CB -0.268 31.506 31.823 -0.082 0.000 0.988 11 V HN 0.484 nan 8.190 nan 0.000 0.473 12 Y N 3.409 123.654 120.300 -0.091 0.000 2.587 12 Y HA 0.493 5.043 4.550 -0.000 0.000 0.328 12 Y C 0.299 175.959 175.900 -0.400 0.000 0.980 12 Y CA -0.451 57.509 58.100 -0.234 0.000 1.272 12 Y CB 1.340 39.726 38.460 -0.124 0.000 1.094 12 Y HN 0.611 nan 8.280 nan 0.000 0.503 13 Q N 2.652 122.226 119.800 -0.377 0.000 2.235 13 Q HA 0.594 4.934 4.340 -0.000 0.000 0.250 13 Q C -1.768 173.896 176.000 -0.559 0.000 0.909 13 Q CA -0.181 55.442 55.803 -0.298 0.000 0.910 13 Q CB 0.744 29.386 28.738 -0.159 0.000 1.223 13 Q HN 0.509 nan 8.270 nan 0.000 0.432 14 F N 2.035 122.019 119.950 0.056 0.000 2.563 14 F HA 0.385 4.912 4.527 -0.000 0.000 0.316 14 F C 0.755 176.576 175.800 0.036 0.000 1.076 14 F CA -0.972 57.058 58.000 0.050 0.000 0.921 14 F CB 1.640 40.671 39.000 0.052 0.000 1.209 14 F HN 0.527 nan 8.300 nan 0.000 0.462 15 K N 0.599 121.125 120.400 0.210 0.000 2.137 15 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 15 K C -0.628 176.036 176.600 0.107 0.000 1.052 15 K CA 1.143 57.502 56.287 0.119 0.000 0.961 15 K CB 0.075 32.627 32.500 0.086 0.000 0.741 15 K HN 0.817 nan 8.250 nan 0.000 0.452 16 D N -3.869 116.601 120.400 0.116 0.000 2.677 16 D HA 0.092 4.732 4.640 -0.000 0.000 0.298 16 D C 0.541 176.875 176.300 0.057 0.000 1.250 16 D CA -0.668 53.378 54.000 0.076 0.000 0.888 16 D CB 0.709 41.541 40.800 0.055 0.000 1.397 16 D HN -0.256 nan 8.370 nan 0.000 0.461 17 V N 0.013 119.946 119.914 0.031 0.000 2.287 17 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 17 V C 2.475 178.567 176.094 -0.003 0.000 1.053 17 V CA 2.342 64.645 62.300 0.005 0.000 1.027 17 V CB -0.770 31.058 31.823 0.007 0.000 0.646 17 V HN 0.708 nan 8.190 nan 0.000 0.447 18 K N -0.023 120.386 120.400 0.014 0.000 2.074 18 K HA -0.291 4.029 4.320 -0.000 0.000 0.209 18 K C 2.234 178.845 176.600 0.018 0.000 1.048 18 K CA 2.235 58.532 56.287 0.017 0.000 0.926 18 K CB -0.194 32.325 32.500 0.031 0.000 0.713 18 K HN 0.600 nan 8.250 nan 0.000 0.444 19 E N -0.235 119.987 120.200 0.036 0.000 2.072 19 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 19 E C 1.851 178.434 176.600 -0.028 0.000 0.985 19 E CA 1.254 57.690 56.400 0.058 0.000 0.801 19 E CB 0.158 29.945 29.700 0.145 0.000 0.750 19 E HN 0.161 nan 8.360 nan 0.000 0.452 20 V N 1.531 121.363 119.914 -0.136 0.000 2.295 20 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 20 V C 2.511 178.476 176.094 -0.216 0.000 1.049 20 V CA 1.524 63.603 62.300 -0.367 0.000 1.024 20 V CB -0.488 31.128 31.823 -0.344 0.000 0.648 20 V HN 0.340 nan 8.190 nan 0.000 0.447 21 L N -0.066 121.093 121.223 -0.106 0.000 2.079 21 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 21 L C 2.667 179.514 176.870 -0.038 0.000 1.081 21 L CA 1.607 56.413 54.840 -0.057 0.000 0.752 21 L CB -0.697 41.348 42.059 -0.023 0.000 0.896 21 L HN 0.384 nan 8.230 nan 0.000 0.433 22 A N -0.097 122.708 122.820 -0.026 0.000 1.872 22 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 22 A C 2.259 179.845 177.584 0.003 0.000 1.187 22 A CA 1.357 53.396 52.037 0.003 0.000 0.614 22 A CB -0.231 18.785 19.000 0.026 0.000 0.826 22 A HN 0.293 nan 8.150 nan 0.000 0.442 23 K N -0.267 120.125 120.400 -0.013 0.000 2.366 23 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 23 K C 1.867 178.454 176.600 -0.021 0.000 1.044 23 K CA 0.623 56.919 56.287 0.015 0.000 0.973 23 K CB -0.081 32.473 32.500 0.090 0.000 0.767 23 K HN 0.418 nan 8.250 nan 0.000 0.475 24 A N 1.329 124.107 122.820 -0.070 0.000 2.119 24 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 24 A C 0.572 178.142 177.584 -0.024 0.000 1.152 24 A CA 0.284 52.282 52.037 -0.065 0.000 0.708 24 A CB -0.207 18.738 19.000 -0.092 0.000 0.805 24 A HN 0.179 nan 8.150 nan 0.000 0.460 25 N N 1.982 120.679 118.700 -0.006 0.000 2.407 25 N HA 0.038 4.778 4.740 -0.000 0.000 0.250 25 N C -0.028 175.493 175.510 0.017 0.000 1.236 25 N CA 0.276 53.334 53.050 0.013 0.000 0.879 25 N CB 0.292 38.794 38.487 0.025 0.000 1.088 25 N HN 0.326 nan 8.380 nan 0.000 0.450 26 E N 0.861 121.073 120.200 0.021 0.000 2.415 26 E HA -0.063 4.287 4.350 -0.000 0.000 0.262 26 E C 0.113 176.733 176.600 0.034 0.000 1.038 26 E CA -0.429 55.986 56.400 0.024 0.000 0.921 26 E CB 0.603 30.318 29.700 0.026 0.000 0.950 26 E HN 0.352 nan 8.360 nan 0.000 0.438 27 L N 3.906 125.148 121.223 0.032 0.000 2.601 27 L HA -0.113 4.227 4.340 -0.000 0.000 0.277 27 L C 0.518 177.415 176.870 0.045 0.000 1.219 27 L CA 1.080 55.941 54.840 0.034 0.000 0.915 27 L CB 0.022 42.095 42.059 0.024 0.000 1.160 27 L HN 0.489 nan 8.230 nan 0.000 0.494 28 R N 1.687 122.218 120.500 0.052 0.000 2.740 28 R HA 0.430 4.770 4.340 -0.000 0.000 0.273 28 R C 0.489 176.831 176.300 0.070 0.000 0.998 28 R CA -0.107 56.037 56.100 0.072 0.000 0.900 28 R CB 0.958 31.312 30.300 0.090 0.000 1.223 28 R HN 0.557 nan 8.270 nan 0.000 0.466 29 S N 0.738 116.489 115.700 0.085 0.000 2.419 29 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 29 S C 1.778 176.433 174.600 0.093 0.000 1.016 29 S CA 0.998 59.237 58.200 0.065 0.000 0.974 29 S CB -0.371 62.883 63.200 0.090 0.000 0.786 29 S HN 0.826 nan 8.310 nan 0.000 0.492 30 G N 1.624 110.515 108.800 0.153 0.000 2.403 30 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 30 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 30 G C 1.109 176.100 174.900 0.151 0.000 1.154 30 G CA 0.833 46.071 45.100 0.231 0.000 0.784 30 G HN 0.478 nan 8.290 nan 0.000 0.538 31 D N 0.141 120.603 120.400 0.103 0.000 2.178 31 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 31 D C 2.730 179.067 176.300 0.062 0.000 0.974 31 D CA 0.366 54.410 54.000 0.073 0.000 0.841 31 D CB -0.126 40.711 40.800 0.060 0.000 0.953 31 D HN 0.200 nan 8.370 nan 0.000 0.478 32 V N 0.962 120.909 119.914 0.055 0.000 2.358 32 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 32 V C 2.400 178.518 176.094 0.040 0.000 1.047 32 V CA 0.918 63.241 62.300 0.038 0.000 1.035 32 V CB -0.390 31.443 31.823 0.017 0.000 0.658 32 V HN 0.156 nan 8.190 nan 0.000 0.452 33 L N 1.218 122.473 121.223 0.053 0.000 2.083 33 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 33 L C 2.257 179.165 176.870 0.063 0.000 1.083 33 L CA 2.381 57.256 54.840 0.057 0.000 0.752 33 L CB -0.775 41.331 42.059 0.078 0.000 0.899 33 L HN 0.212 nan 8.230 nan 0.000 0.433 34 A N -0.949 121.914 122.820 0.071 0.000 2.206 34 A HA 0.326 4.646 4.320 -0.000 0.000 0.211 34 A C 1.769 179.378 177.584 0.041 0.000 1.158 34 A CA 0.674 52.743 52.037 0.053 0.000 0.761 34 A CB -1.017 18.014 19.000 0.051 0.000 0.801 34 A HN 0.915 nan 8.150 nan 0.000 0.473 35 G N -1.226 107.599 108.800 0.042 0.000 2.160 35 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 35 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 35 G C 0.847 175.775 174.900 0.046 0.000 1.008 35 G CA 1.009 46.132 45.100 0.039 0.000 0.724 35 G HN 1.637 nan 8.290 nan 0.000 0.514 36 V N -3.738 116.206 119.914 0.050 0.000 3.605 36 V HA 0.791 4.911 4.120 -0.000 0.000 0.284 36 V C 1.399 177.531 176.094 0.063 0.000 1.386 36 V CA 0.883 63.217 62.300 0.057 0.000 1.053 36 V CB 0.007 31.860 31.823 0.050 0.000 0.857 36 V HN 1.551 nan 8.190 nan 0.000 0.436 37 A N 1.214 124.070 122.820 0.059 0.000 2.346 37 A HA 0.783 5.103 4.320 -0.000 0.000 0.252 37 A C 0.811 178.441 177.584 0.077 0.000 1.089 37 A CA 0.335 52.408 52.037 0.060 0.000 0.797 37 A CB 0.123 19.153 19.000 0.050 0.000 1.047 37 A HN 1.305 nan 8.150 nan 0.000 0.494 38 A N -0.319 122.550 122.820 0.081 0.000 2.386 38 A HA 0.517 4.837 4.320 -0.000 0.000 0.248 38 A C 1.349 178.986 177.584 0.087 0.000 1.082 38 A CA 0.277 52.378 52.037 0.107 0.000 0.789 38 A CB -0.085 18.977 19.000 0.105 0.000 1.025 38 A HN 1.928 nan 8.150 nan 0.000 0.490 39 A N 1.012 123.892 122.820 0.100 0.000 2.016 39 A HA 0.376 4.696 4.320 -0.000 0.000 0.217 39 A C 1.234 178.861 177.584 0.071 0.000 1.162 39 A CA 1.563 53.646 52.037 0.077 0.000 0.662 39 A CB -0.501 18.546 19.000 0.077 0.000 0.812 39 A HN 1.910 nan 8.150 nan 0.000 0.450 40 S N -3.609 112.143 115.700 0.087 0.000 2.688 40 S HA 0.438 4.908 4.470 -0.000 0.000 0.275 40 S C 0.524 175.164 174.600 0.066 0.000 1.175 40 S CA 0.258 58.503 58.200 0.074 0.000 0.818 40 S CB 0.860 64.115 63.200 0.092 0.000 1.157 40 S HN 0.044 nan 8.310 nan 0.000 0.482 41 S N 0.483 116.214 115.700 0.052 0.000 2.402 41 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 41 S C 1.748 176.367 174.600 0.031 0.000 1.021 41 S CA 1.621 59.845 58.200 0.039 0.000 0.974 41 S CB -0.536 62.686 63.200 0.036 0.000 0.800 41 S HN 0.680 nan 8.310 nan 0.000 0.484 42 Q N 1.210 121.040 119.800 0.049 0.000 2.046 42 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 42 Q C 2.167 178.048 176.000 -0.198 0.000 0.975 42 Q CA 1.282 57.082 55.803 -0.004 0.000 0.836 42 Q CB -0.188 28.631 28.738 0.136 0.000 0.896 42 Q HN 0.586 nan 8.270 nan 0.000 0.428 43 E N 0.341 120.525 120.200 -0.026 0.000 2.106 43 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 43 E C 2.025 178.672 176.600 0.080 0.000 0.984 43 E CA 0.657 57.085 56.400 0.046 0.000 0.806 43 E CB 0.056 29.908 29.700 0.254 0.000 0.750 43 E HN 0.198 nan 8.360 nan 0.000 0.458 44 R N 0.155 120.682 120.500 0.046 0.000 2.083 44 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 44 R C 2.229 178.515 176.300 -0.023 0.000 1.137 44 R CA 1.740 57.853 56.100 0.023 0.000 0.951 44 R CB -0.258 30.054 30.300 0.021 0.000 0.851 44 R HN 0.077 nan 8.270 nan 0.000 0.434 45 V N 1.064 120.948 119.914 -0.050 0.000 2.307 45 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 45 V C 2.515 178.550 176.094 -0.099 0.000 1.045 45 V CA 1.874 64.132 62.300 -0.070 0.000 1.024 45 V CB -0.781 31.003 31.823 -0.064 0.000 0.651 45 V HN 0.592 nan 8.190 nan 0.000 0.449 46 A N 0.111 122.836 122.820 -0.159 0.000 1.908 46 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 46 A C 2.424 180.031 177.584 0.039 0.000 1.181 46 A CA 2.250 54.227 52.037 -0.101 0.000 0.627 46 A CB -0.814 17.994 19.000 -0.320 0.000 0.818 46 A HN 0.588 nan 8.150 nan 0.000 0.445 47 A N -0.369 122.441 122.820 -0.017 0.000 1.933 47 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 47 A C 2.107 179.551 177.584 -0.234 0.000 1.175 47 A CA 1.794 53.600 52.037 -0.385 0.000 0.628 47 A CB -0.406 18.355 19.000 -0.398 0.000 0.814 47 A HN 0.561 nan 8.150 nan 0.000 0.444 48 K N -0.829 119.497 120.400 -0.123 0.000 2.057 48 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 48 K C 2.384 178.942 176.600 -0.070 0.000 1.049 48 K CA 1.520 57.756 56.287 -0.085 0.000 0.931 48 K CB -0.145 32.320 32.500 -0.058 0.000 0.714 48 K HN 0.663 nan 8.250 nan 0.000 0.440 49 Q N 0.786 120.549 119.800 -0.063 0.000 2.079 49 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 49 Q C 2.074 178.057 176.000 -0.029 0.000 0.974 49 Q CA 1.156 56.935 55.803 -0.041 0.000 0.840 49 Q CB 0.176 28.890 28.738 -0.039 0.000 0.898 49 Q HN 0.088 nan 8.270 nan 0.000 0.430 50 V N 1.237 121.131 119.914 -0.034 0.000 2.287 50 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 50 V C 2.335 178.397 176.094 -0.053 0.000 1.053 50 V CA 1.573 63.858 62.300 -0.026 0.000 1.027 50 V CB -0.618 31.183 31.823 -0.036 0.000 0.646 50 V HN 0.402 nan 8.190 nan 0.000 0.447 51 L N 1.140 122.307 121.223 -0.094 0.000 2.046 51 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 51 L C 2.719 179.576 176.870 -0.022 0.000 1.077 51 L CA 2.580 57.381 54.840 -0.066 0.000 0.747 51 L CB -0.822 41.189 42.059 -0.081 0.000 0.896 51 L HN 0.524 nan 8.230 nan 0.000 0.432 52 S N -1.783 113.904 115.700 -0.020 0.000 2.423 52 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 52 S C 1.730 176.335 174.600 0.008 0.000 1.014 52 S CA 0.991 59.191 58.200 -0.001 0.000 0.965 52 S CB -0.497 62.698 63.200 -0.009 0.000 0.785 52 S HN 0.540 nan 8.310 nan 0.000 0.495 53 E N 0.580 120.782 120.200 0.003 0.000 2.385 53 E HA 0.259 4.609 4.350 -0.000 0.000 0.194 53 E C 0.569 177.181 176.600 0.019 0.000 1.013 53 E CA 0.086 56.492 56.400 0.010 0.000 0.866 53 E CB -0.099 29.607 29.700 0.010 0.000 0.832 53 E HN 0.637 nan 8.360 nan 0.000 0.500 54 M N 1.178 120.788 119.600 0.018 0.000 2.240 54 M HA 0.028 4.508 4.480 -0.000 0.000 0.333 54 M C 0.859 177.182 176.300 0.039 0.000 1.110 54 M CA 0.165 55.480 55.300 0.025 0.000 1.173 54 M CB 0.700 33.310 32.600 0.015 0.000 1.458 54 M HN -0.099 nan 8.290 nan 0.000 0.458 55 T N -1.188 113.391 114.554 0.042 0.000 2.847 55 T HA 0.274 4.624 4.350 -0.000 0.000 0.279 55 T C 1.096 175.827 174.700 0.051 0.000 0.984 55 T CA -1.114 61.017 62.100 0.052 0.000 0.988 55 T CB 0.975 69.866 68.868 0.039 0.000 1.040 55 T HN 0.419 nan 8.240 nan 0.000 0.528 56 V N 1.609 121.551 119.914 0.046 0.000 2.332 56 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 56 V C 3.112 179.255 176.094 0.083 0.000 1.055 56 V CA 2.374 64.698 62.300 0.040 0.000 1.038 56 V CB -1.685 30.113 31.823 -0.040 0.000 0.651 56 V HN 1.079 nan 8.190 nan 0.000 0.450 57 A N -0.081 122.771 122.820 0.054 0.000 1.908 57 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 57 A C 1.995 179.637 177.584 0.096 0.000 1.181 57 A CA 2.044 54.159 52.037 0.131 0.000 0.627 57 A CB -0.662 18.377 19.000 0.065 0.000 0.818 57 A HN 0.547 nan 8.150 nan 0.000 0.445 58 D N -0.052 120.383 120.400 0.058 0.000 2.182 58 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 58 D C 1.785 178.108 176.300 0.038 0.000 0.986 58 D CA 1.333 55.358 54.000 0.042 0.000 0.847 58 D CB -0.216 40.604 40.800 0.033 0.000 0.942 58 D HN 0.587 nan 8.370 nan 0.000 0.467 59 I N -0.239 120.359 120.570 0.046 0.000 2.867 59 I HA -0.025 4.145 4.170 -0.000 0.000 0.265 59 I C 2.468 178.603 176.117 0.031 0.000 1.162 59 I CA -0.046 61.275 61.300 0.035 0.000 1.471 59 I CB -0.062 37.960 38.000 0.037 0.000 1.123 59 I HN -0.134 nan 8.210 nan 0.000 0.440 60 R N 1.884 122.416 120.500 0.054 0.000 2.096 60 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 60 R C 1.290 177.576 176.300 -0.024 0.000 1.127 60 R CA 1.429 57.540 56.100 0.018 0.000 0.968 60 R CB -0.232 30.108 30.300 0.066 0.000 0.861 60 R HN 0.350 nan 8.270 nan 0.000 0.440 61 N N 0.921 119.622 118.700 0.001 0.000 2.398 61 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 61 N C -0.394 175.109 175.510 -0.012 0.000 1.122 61 N CA 0.345 53.384 53.050 -0.019 0.000 0.866 61 N CB 0.192 38.679 38.487 -0.000 0.000 0.970 61 N HN 0.181 nan 8.380 nan 0.000 0.462 62 N N 1.278 119.976 118.700 -0.004 0.000 2.723 62 N HA 0.190 4.930 4.740 -0.000 0.000 0.290 62 N C -2.722 172.784 175.510 -0.007 0.000 1.882 62 N CA -0.747 52.301 53.050 -0.003 0.000 0.851 62 N CB 1.881 40.372 38.487 0.006 0.000 1.234 62 N HN 0.130 nan 8.380 nan 0.000 0.491 63 P HA 0.032 nan 4.420 nan 0.000 0.272 63 P C 1.533 178.816 177.300 -0.029 0.000 1.223 63 P CA -0.295 62.793 63.100 -0.021 0.000 0.784 63 P CB 1.249 32.934 31.700 -0.024 0.000 0.923 64 V N -0.035 119.862 119.914 -0.029 0.000 2.626 64 V HA -0.051 4.069 4.120 -0.000 0.000 0.252 64 V C 0.973 177.031 176.094 -0.060 0.000 1.067 64 V CA 1.248 63.536 62.300 -0.021 0.000 1.081 64 V CB -1.139 30.686 31.823 0.003 0.000 0.686 64 V HN 0.295 nan 8.190 nan 0.000 0.468 65 I N 0.979 121.478 120.570 -0.118 0.000 2.436 65 I HA 0.730 4.900 4.170 -0.000 0.000 0.289 65 I C 0.439 176.452 176.117 -0.173 0.000 1.010 65 I CA -0.619 60.538 61.300 -0.238 0.000 1.098 65 I CB 1.535 39.292 38.000 -0.406 0.000 1.266 65 I HN 0.128 nan 8.210 nan 0.000 0.434 66 A N 4.470 127.197 122.820 -0.156 0.000 2.520 66 A HA 0.007 4.327 4.320 -0.000 0.000 0.235 66 A C 0.844 178.397 177.584 -0.052 0.000 1.065 66 A CA 0.271 52.265 52.037 -0.072 0.000 0.764 66 A CB -0.073 18.893 19.000 -0.058 0.000 1.002 66 A HN 0.848 nan 8.150 nan 0.000 0.502 67 Y N 0.963 121.197 120.300 -0.109 0.000 2.102 67 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 67 Y C 2.401 178.242 175.900 -0.099 0.000 1.178 67 Y CA 2.834 60.873 58.100 -0.102 0.000 1.146 67 Y CB 0.019 38.425 38.460 -0.090 0.000 0.968 67 Y HN 0.841 nan 8.280 nan 0.000 0.504 68 E N -1.319 118.928 120.200 0.079 0.000 2.347 68 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 68 E C 0.692 177.236 176.600 -0.093 0.000 1.008 68 E CA 1.348 57.749 56.400 0.002 0.000 0.852 68 E CB -0.209 29.523 29.700 0.053 0.000 0.783 68 E HN 0.532 nan 8.360 nan 0.000 0.505 69 D N 0.647 120.970 120.400 -0.128 0.000 2.379 69 D HA 0.100 4.740 4.640 -0.000 0.000 0.208 69 D C -0.585 175.592 176.300 -0.205 0.000 1.065 69 D CA 0.354 54.259 54.000 -0.159 0.000 0.848 69 D CB 0.432 41.120 40.800 -0.186 0.000 0.949 69 D HN 0.133 nan 8.370 nan 0.000 0.509 70 D N -0.529 119.732 120.400 -0.232 0.000 2.855 70 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 70 D C 1.250 177.396 176.300 -0.257 0.000 1.277 70 D CA -0.592 53.267 54.000 -0.235 0.000 0.918 70 D CB 1.156 41.803 40.800 -0.255 0.000 1.462 70 D HN -0.023 nan 8.370 nan 0.000 0.559 71 C N 1.833 121.008 119.300 -0.209 0.000 2.432 71 C HA 0.030 4.490 4.460 -0.000 0.000 0.280 71 C C 2.090 176.953 174.990 -0.211 0.000 1.353 71 C CA 0.188 59.078 59.018 -0.215 0.000 1.766 71 C CB -1.136 26.514 27.740 -0.151 0.000 1.924 71 C HN 0.512 nan 8.230 nan 0.000 0.509 72 V N 1.805 121.612 119.914 -0.177 0.000 2.453 72 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 72 V C 2.877 178.871 176.094 -0.167 0.000 1.048 72 V CA 2.573 64.779 62.300 -0.156 0.000 1.049 72 V CB -1.302 30.445 31.823 -0.127 0.000 0.672 72 V HN 0.630 nan 8.190 nan 0.000 0.457 73 T N -0.129 114.314 114.554 -0.186 0.000 2.746 73 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 73 T C 2.084 176.663 174.700 -0.201 0.000 1.039 73 T CA 1.499 63.500 62.100 -0.164 0.000 1.142 73 T CB -0.242 68.532 68.868 -0.156 0.000 0.866 73 T HN 0.411 nan 8.240 nan 0.000 0.444 74 R N 0.436 120.698 120.500 -0.396 0.000 2.081 74 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 74 R C 2.482 178.646 176.300 -0.226 0.000 1.131 74 R CA 0.872 56.656 56.100 -0.527 0.000 0.960 74 R CB -0.610 29.265 30.300 -0.708 0.000 0.856 74 R HN 0.264 nan 8.270 nan 0.000 0.436 75 L N 1.235 122.317 121.223 -0.235 0.000 2.012 75 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 75 L C 2.103 178.870 176.870 -0.171 0.000 1.073 75 L CA 1.832 56.520 54.840 -0.253 0.000 0.748 75 L CB -0.472 41.413 42.059 -0.291 0.000 0.891 75 L HN 0.228 nan 8.230 nan 0.000 0.431 76 I N -0.509 119.988 120.570 -0.122 0.000 2.202 76 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 76 I C 2.679 178.767 176.117 -0.050 0.000 1.091 76 I CA 0.916 62.173 61.300 -0.072 0.000 1.368 76 I CB -0.246 37.717 38.000 -0.063 0.000 1.058 76 I HN 0.341 nan 8.210 nan 0.000 0.410 77 Q N 0.305 120.091 119.800 -0.022 0.000 2.119 77 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 77 Q C 1.529 177.523 176.000 -0.010 0.000 0.972 77 Q CA 1.285 57.087 55.803 -0.001 0.000 0.847 77 Q CB -0.326 28.484 28.738 0.121 0.000 0.903 77 Q HN 0.512 nan 8.270 nan 0.000 0.433 78 D N 0.499 120.912 120.400 0.022 0.000 2.347 78 D HA -0.061 4.579 4.640 -0.000 0.000 0.215 78 D C 0.662 176.955 176.300 -0.012 0.000 0.976 78 D CA 0.488 54.495 54.000 0.012 0.000 0.884 78 D CB 0.064 40.883 40.800 0.032 0.000 0.915 78 D HN 0.137 nan 8.370 nan 0.000 0.526 79 D N -0.069 120.319 120.400 -0.019 0.000 2.349 79 D HA 0.000 4.640 4.640 -0.000 0.000 0.215 79 D C 0.257 176.541 176.300 -0.027 0.000 1.016 79 D CA 0.067 54.066 54.000 -0.001 0.000 0.870 79 D CB 0.573 41.388 40.800 0.026 0.000 0.917 79 D HN -0.015 nan 8.370 nan 0.000 0.524 80 V N 2.338 122.218 119.914 -0.057 0.000 2.529 80 V HA -0.070 4.050 4.120 -0.000 0.000 0.292 80 V C 0.887 176.938 176.094 -0.072 0.000 1.028 80 V CA -0.413 61.836 62.300 -0.085 0.000 1.074 80 V CB 0.510 32.243 31.823 -0.150 0.000 0.958 80 V HN 0.148 nan 8.190 nan 0.000 0.481 81 N N 5.006 123.660 118.700 -0.077 0.000 2.406 81 N HA 0.011 4.751 4.740 -0.000 0.000 0.265 81 N C 1.009 176.487 175.510 -0.053 0.000 1.203 81 N CA -0.183 52.829 53.050 -0.064 0.000 0.945 81 N CB 0.973 39.397 38.487 -0.104 0.000 1.165 81 N HN 0.605 nan 8.380 nan 0.000 0.485 82 E N 2.284 122.477 120.200 -0.012 0.000 2.274 82 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 82 E C 1.114 177.760 176.600 0.076 0.000 0.996 82 E CA 0.957 57.380 56.400 0.039 0.000 0.840 82 E CB -0.025 29.682 29.700 0.012 0.000 0.772 82 E HN 0.610 nan 8.360 nan 0.000 0.491 83 T N 1.147 115.735 114.554 0.057 0.000 2.812 83 T HA -0.050 4.300 4.350 -0.000 0.000 0.264 83 T C 1.976 176.705 174.700 0.048 0.000 1.042 83 T CA 1.301 63.456 62.100 0.091 0.000 1.140 83 T CB -0.102 68.871 68.868 0.175 0.000 0.870 83 T HN 0.265 nan 8.240 nan 0.000 0.445 84 A N 0.583 123.327 122.820 -0.126 0.000 1.930 84 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 84 A C 2.087 179.484 177.584 -0.313 0.000 1.175 84 A CA 1.453 53.187 52.037 -0.505 0.000 0.627 84 A CB -0.971 17.373 19.000 -1.092 0.000 0.815 84 A HN 0.600 nan 8.150 nan 0.000 0.443 85 Y N 1.422 121.550 120.300 -0.285 0.000 2.181 85 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 85 Y C 2.049 177.816 175.900 -0.221 0.000 1.146 85 Y CA 2.081 60.035 58.100 -0.244 0.000 1.164 85 Y CB -0.281 38.075 38.460 -0.172 0.000 0.982 85 Y HN 0.312 nan 8.280 nan 0.000 0.515 86 N N 0.412 118.974 118.700 -0.229 0.000 2.309 86 N HA -0.162 4.578 4.740 -0.000 0.000 0.182 86 N C 1.675 177.006 175.510 -0.298 0.000 1.018 86 N CA 1.486 54.373 53.050 -0.271 0.000 0.876 86 N CB -0.349 38.098 38.487 -0.066 0.000 0.972 86 N HN 0.603 nan 8.380 nan 0.000 0.434 87 Q N -0.008 119.628 119.800 -0.274 0.000 2.167 87 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 87 Q C 1.709 177.365 176.000 -0.573 0.000 0.970 87 Q CA 0.993 56.630 55.803 -0.277 0.000 0.855 87 Q CB 0.064 28.697 28.738 -0.175 0.000 0.911 87 Q HN 0.589 nan 8.270 nan 0.000 0.438 88 I N -2.702 117.360 120.570 -0.846 0.000 4.154 88 I HA 0.111 4.281 4.170 -0.000 0.000 0.334 88 I C 1.614 177.224 176.117 -0.846 0.000 1.371 88 I CA -0.170 60.286 61.300 -1.407 0.000 1.110 88 I CB 0.091 37.206 38.000 -1.475 0.000 1.085 88 I HN -0.067 nan 8.210 nan 0.000 0.398 89 K N 0.951 120.917 120.400 -0.723 0.000 2.211 89 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 89 K C 0.909 177.358 176.600 -0.252 0.000 1.047 89 K CA 1.610 57.519 56.287 -0.631 0.000 0.935 89 K CB -0.465 31.481 32.500 -0.925 0.000 0.728 89 K HN 0.306 nan 8.250 nan 0.000 0.452 90 N N -0.186 118.433 118.700 -0.136 0.000 2.280 90 N HA 0.018 4.758 4.740 -0.000 0.000 0.192 90 N C -0.796 174.832 175.510 0.196 0.000 1.109 90 N CA 0.126 53.196 53.050 0.033 0.000 0.855 90 N CB 0.149 38.660 38.487 0.040 0.000 0.974 90 N HN 0.186 nan 8.380 nan 0.000 0.482 91 W N 2.642 123.881 121.300 -0.102 0.000 2.216 91 W HA 0.177 4.837 4.660 -0.000 0.000 0.326 91 W C 1.171 177.660 176.519 -0.050 0.000 1.319 91 W CA -1.392 55.907 57.345 -0.077 0.000 1.213 91 W CB 0.012 29.410 29.460 -0.103 0.000 1.171 91 W HN -0.124 nan 8.180 nan 0.000 0.557 92 S N 3.025 118.818 115.700 0.155 0.000 2.593 92 S HA 0.142 4.612 4.470 -0.000 0.000 0.269 92 S C 1.092 175.763 174.600 0.119 0.000 1.334 92 S CA -0.647 57.610 58.200 0.095 0.000 1.015 92 S CB 0.923 64.147 63.200 0.040 0.000 0.912 92 S HN 0.331 nan 8.310 nan 0.000 0.541 93 I N 1.650 122.274 120.570 0.091 0.000 2.361 93 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 93 I C 2.741 178.910 176.117 0.088 0.000 1.133 93 I CA 1.387 62.746 61.300 0.099 0.000 1.413 93 I CB -2.079 35.962 38.000 0.069 0.000 1.073 93 I HN 0.907 nan 8.210 nan 0.000 0.424 94 S N 0.891 116.623 115.700 0.052 0.000 2.359 94 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 94 S C 1.918 176.536 174.600 0.031 0.000 1.035 94 S CA 1.734 59.952 58.200 0.031 0.000 1.018 94 S CB -0.102 63.102 63.200 0.006 0.000 0.876 94 S HN 0.503 nan 8.310 nan 0.000 0.448 95 E N -0.010 120.196 120.200 0.011 0.000 2.150 95 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 95 E C 1.997 178.615 176.600 0.031 0.000 0.985 95 E CA 1.043 57.405 56.400 -0.064 0.000 0.814 95 E CB -0.200 29.371 29.700 -0.216 0.000 0.752 95 E HN 0.380 nan 8.360 nan 0.000 0.466 96 L N 1.322 122.659 121.223 0.190 0.000 2.056 96 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 96 L C 2.303 179.357 176.870 0.307 0.000 1.078 96 L CA 1.674 56.719 54.840 0.343 0.000 0.749 96 L CB -0.417 41.835 42.059 0.320 0.000 0.901 96 L HN -0.058 nan 8.230 nan 0.000 0.433 97 R N -0.179 120.444 120.500 0.206 0.000 2.094 97 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 97 R C 2.081 178.478 176.300 0.161 0.000 1.137 97 R CA 2.194 58.400 56.100 0.176 0.000 0.943 97 R CB -0.349 30.009 30.300 0.097 0.000 0.850 97 R HN 0.530 nan 8.270 nan 0.000 0.433 98 E N -0.802 119.467 120.200 0.115 0.000 2.150 98 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 98 E C 1.743 178.412 176.600 0.116 0.000 0.985 98 E CA 1.232 57.680 56.400 0.080 0.000 0.814 98 E CB -0.220 29.495 29.700 0.025 0.000 0.752 98 E HN 0.457 nan 8.360 nan 0.000 0.466 99 Y N 1.156 121.477 120.300 0.036 0.000 2.163 99 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 99 Y C 2.125 178.106 175.900 0.134 0.000 1.136 99 Y CA 1.123 59.266 58.100 0.072 0.000 1.147 99 Y CB -0.207 38.330 38.460 0.129 0.000 0.987 99 Y HN -0.202 nan 8.280 nan 0.000 0.509 100 V N 0.687 120.723 119.914 0.204 0.000 2.343 100 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 100 V C 2.306 178.458 176.094 0.098 0.000 1.051 100 V CA 2.074 64.455 62.300 0.135 0.000 1.036 100 V CB -0.671 31.328 31.823 0.294 0.000 0.654 100 V HN 0.453 nan 8.190 nan 0.000 0.451 101 L N -0.295 121.008 121.223 0.134 0.000 2.418 101 L HA 0.064 4.404 4.340 -0.000 0.000 0.218 101 L C 1.457 178.409 176.870 0.136 0.000 1.125 101 L CA 0.216 55.158 54.840 0.170 0.000 0.835 101 L CB -0.210 41.929 42.059 0.133 0.000 0.953 101 L HN 0.266 nan 8.230 nan 0.000 0.454 102 S N 0.188 115.914 115.700 0.043 0.000 2.549 102 S HA -0.055 4.415 4.470 -0.000 0.000 0.286 102 S C 0.891 175.510 174.600 0.032 0.000 1.314 102 S CA -0.565 57.645 58.200 0.016 0.000 1.062 102 S CB 0.536 63.715 63.200 -0.035 0.000 0.865 102 S HN 0.185 nan 8.310 nan 0.000 0.498 103 D N 2.720 123.155 120.400 0.058 0.000 2.348 103 D HA -0.006 4.634 4.640 -0.000 0.000 0.216 103 D C 1.087 177.401 176.300 0.024 0.000 0.970 103 D CA 0.574 54.615 54.000 0.069 0.000 0.889 103 D CB 0.183 41.032 40.800 0.082 0.000 0.912 103 D HN 0.624 nan 8.370 nan 0.000 0.524 104 E N -0.066 120.135 120.200 0.002 0.000 2.474 104 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 104 E C 0.205 176.788 176.600 -0.029 0.000 1.041 104 E CA 0.251 56.650 56.400 -0.002 0.000 0.874 104 E CB 0.185 29.890 29.700 0.008 0.000 0.914 104 E HN 0.055 nan 8.360 nan 0.000 0.498 105 T N 2.149 116.649 114.554 -0.090 0.000 2.738 105 T HA 0.230 4.580 4.350 -0.000 0.000 0.298 105 T C 0.429 175.070 174.700 -0.099 0.000 0.962 105 T CA -0.370 61.621 62.100 -0.182 0.000 0.972 105 T CB 0.958 69.539 68.868 -0.478 0.000 0.928 105 T HN 0.059 nan 8.240 nan 0.000 0.474 106 S N 2.440 118.115 115.700 -0.042 0.000 2.655 106 S HA 0.295 4.765 4.470 -0.000 0.000 0.265 106 S C 1.646 176.241 174.600 -0.008 0.000 1.240 106 S CA -0.904 57.288 58.200 -0.013 0.000 0.986 106 S CB 0.639 63.846 63.200 0.012 0.000 0.985 106 S HN 0.297 nan 8.310 nan 0.000 0.562 107 V N 1.041 120.955 119.914 -0.000 0.000 2.392 107 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 107 V C 2.080 178.194 176.094 0.034 0.000 1.059 107 V CA 2.214 64.518 62.300 0.007 0.000 1.051 107 V CB -1.000 30.824 31.823 0.003 0.000 0.658 107 V HN 0.815 nan 8.190 nan 0.000 0.455 108 D N -0.295 120.130 120.400 0.043 0.000 2.183 108 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 108 D C 1.929 178.295 176.300 0.110 0.000 0.969 108 D CA 0.981 55.020 54.000 0.065 0.000 0.842 108 D CB -0.270 40.559 40.800 0.047 0.000 0.957 108 D HN 0.404 nan 8.370 nan 0.000 0.484 109 D N 0.487 120.957 120.400 0.116 0.000 2.104 109 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 109 D C 2.259 178.718 176.300 0.265 0.000 0.994 109 D CA 0.542 54.663 54.000 0.203 0.000 0.830 109 D CB -0.169 40.738 40.800 0.179 0.000 0.959 109 D HN 0.292 nan 8.370 nan 0.000 0.452 110 I N 1.040 121.711 120.570 0.169 0.000 2.394 110 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 110 I C 2.468 178.663 176.117 0.129 0.000 1.136 110 I CA 0.637 62.037 61.300 0.166 0.000 1.425 110 I CB -0.288 37.755 38.000 0.070 0.000 1.079 110 I HN -0.096 nan 8.210 nan 0.000 0.425 111 A N 0.904 123.795 122.820 0.118 0.000 1.940 111 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 111 A C 2.256 179.933 177.584 0.155 0.000 1.176 111 A CA 1.728 53.830 52.037 0.108 0.000 0.631 111 A CB -0.882 18.179 19.000 0.101 0.000 0.814 111 A HN 0.498 nan 8.150 nan 0.000 0.446 112 F N 0.331 120.308 119.950 0.044 0.000 2.219 112 F HA -0.041 4.486 4.527 -0.000 0.000 0.294 112 F C 2.481 178.290 175.800 0.016 0.000 1.086 112 F CA 1.744 59.761 58.000 0.029 0.000 1.330 112 F CB -0.081 38.937 39.000 0.030 0.000 1.047 112 F HN 0.183 nan 8.300 nan 0.000 0.495 113 T N 1.450 116.005 114.554 0.000 0.000 2.788 113 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 113 T C 1.845 176.450 174.700 -0.158 0.000 1.044 113 T CA 1.764 63.783 62.100 -0.134 0.000 1.139 113 T CB -0.435 68.480 68.868 0.077 0.000 0.867 113 T HN 0.401 nan 8.240 nan 0.000 0.454 114 R N 1.611 122.076 120.500 -0.059 0.000 2.193 114 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 114 R C 1.930 178.170 176.300 -0.100 0.000 1.110 114 R CA 1.242 57.308 56.100 -0.057 0.000 0.988 114 R CB -0.291 29.993 30.300 -0.026 0.000 0.871 114 R HN 0.254 nan 8.270 nan 0.000 0.458 115 K N 0.368 120.666 120.400 -0.169 0.000 2.365 115 K HA 0.023 4.343 4.320 -0.000 0.000 0.199 115 K C 1.619 178.103 176.600 -0.193 0.000 1.045 115 K CA 1.029 57.210 56.287 -0.176 0.000 0.962 115 K CB 0.190 32.561 32.500 -0.214 0.000 0.759 115 K HN 0.474 nan 8.250 nan 0.000 0.469 116 G N 0.738 109.396 108.800 -0.236 0.000 3.141 116 G HA2 0.132 4.092 3.960 -0.000 0.000 0.218 116 G HA3 0.132 4.092 3.960 -0.000 0.000 0.218 116 G C 0.327 175.213 174.900 -0.025 0.000 1.170 116 G CA -0.222 44.798 45.100 -0.133 0.000 0.769 116 G HN -0.017 nan 8.290 nan 0.000 0.546 117 L N 1.104 122.294 121.223 -0.056 0.000 2.375 117 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 117 L C 0.732 177.590 176.870 -0.019 0.000 1.058 117 L CA -0.772 54.059 54.840 -0.016 0.000 0.803 117 L CB 1.842 43.891 42.059 -0.017 0.000 1.212 117 L HN 0.092 nan 8.230 nan 0.000 0.451 118 T N -3.023 111.528 114.554 -0.005 0.000 2.940 118 T HA 0.266 4.616 4.350 -0.000 0.000 0.288 118 T C 0.870 175.573 174.700 0.004 0.000 1.045 118 T CA -0.683 61.407 62.100 -0.016 0.000 1.018 118 T CB 1.643 70.492 68.868 -0.032 0.000 1.151 118 T HN 0.448 nan 8.240 nan 0.000 0.529 119 S N 0.315 116.015 115.700 -0.000 0.000 2.383 119 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 119 S C 1.872 176.482 174.600 0.016 0.000 1.030 119 S CA 1.570 59.777 58.200 0.010 0.000 1.002 119 S CB -0.526 62.665 63.200 -0.015 0.000 0.829 119 S HN 0.831 nan 8.310 nan 0.000 0.467 120 E N 0.756 120.959 120.200 0.006 0.000 2.118 120 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 120 E C 2.050 178.670 176.600 0.034 0.000 0.992 120 E CA 0.901 57.309 56.400 0.014 0.000 0.804 120 E CB -0.316 29.387 29.700 0.004 0.000 0.741 120 E HN 0.310 nan 8.360 nan 0.000 0.458 121 V N -0.068 119.870 119.914 0.040 0.000 2.453 121 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 121 V C 2.185 178.329 176.094 0.082 0.000 1.048 121 V CA 1.116 63.451 62.300 0.059 0.000 1.049 121 V CB -0.409 31.447 31.823 0.056 0.000 0.672 121 V HN 0.135 nan 8.190 nan 0.000 0.457 122 V N 0.631 120.590 119.914 0.076 0.000 2.287 122 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 122 V C 2.766 178.953 176.094 0.155 0.000 1.053 122 V CA 2.232 64.592 62.300 0.100 0.000 1.027 122 V CB -1.138 30.729 31.823 0.073 0.000 0.646 122 V HN 0.561 nan 8.190 nan 0.000 0.447 123 A N -0.162 122.728 122.820 0.116 0.000 1.933 123 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 123 A C 2.424 180.073 177.584 0.108 0.000 1.175 123 A CA 2.057 54.163 52.037 0.116 0.000 0.628 123 A CB -0.784 18.253 19.000 0.063 0.000 0.814 123 A HN 0.590 nan 8.150 nan 0.000 0.444 124 A N -0.495 122.377 122.820 0.087 0.000 1.940 124 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 124 A C 2.224 179.862 177.584 0.090 0.000 1.176 124 A CA 1.872 53.949 52.037 0.068 0.000 0.631 124 A CB -0.899 18.134 19.000 0.055 0.000 0.814 124 A HN 0.406 nan 8.150 nan 0.000 0.446 125 V N -0.200 119.804 119.914 0.149 0.000 2.307 125 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 125 V C 3.049 179.227 176.094 0.140 0.000 1.045 125 V CA 1.864 64.277 62.300 0.188 0.000 1.024 125 V CB -1.311 30.702 31.823 0.318 0.000 0.651 125 V HN 0.609 nan 8.190 nan 0.000 0.449 126 A N -0.134 122.815 122.820 0.216 0.000 1.978 126 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 126 A C 2.255 179.836 177.584 -0.003 0.000 1.170 126 A CA 2.090 54.174 52.037 0.079 0.000 0.636 126 A CB -0.460 18.692 19.000 0.253 0.000 0.810 126 A HN 0.573 nan 8.150 nan 0.000 0.448 127 K N -0.379 120.040 120.400 0.031 0.000 2.217 127 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 127 K C 1.245 177.835 176.600 -0.017 0.000 1.051 127 K CA 1.368 57.659 56.287 0.006 0.000 0.952 127 K CB -0.239 32.266 32.500 0.008 0.000 0.736 127 K HN 0.820 nan 8.250 nan 0.000 0.453 128 I N -2.687 117.871 120.570 -0.020 0.000 3.884 128 I HA 0.229 4.399 4.170 -0.000 0.000 0.330 128 I C -0.367 175.720 176.117 -0.050 0.000 1.451 128 I CA -0.698 60.586 61.300 -0.028 0.000 1.165 128 I CB 0.200 38.193 38.000 -0.013 0.000 1.097 128 I HN -0.147 nan 8.210 nan 0.000 0.404 129 C N 1.610 120.857 119.300 -0.089 0.000 2.382 129 C HA 0.640 5.100 4.460 -0.000 0.000 0.327 129 C C 1.204 176.131 174.990 -0.105 0.000 1.250 129 C CA -0.318 58.617 59.018 -0.139 0.000 1.707 129 C CB 1.509 29.061 27.740 -0.314 0.000 2.272 129 C HN 0.708 nan 8.230 nan 0.000 0.506 130 S N 3.043 118.694 115.700 -0.081 0.000 2.641 130 S HA 0.172 4.642 4.470 -0.000 0.000 0.261 130 S C 0.947 175.515 174.600 -0.053 0.000 1.257 130 S CA -0.050 58.119 58.200 -0.052 0.000 0.983 130 S CB 0.417 63.596 63.200 -0.035 0.000 0.990 130 S HN 0.726 nan 8.310 nan 0.000 0.572 131 N N 1.114 119.801 118.700 -0.022 0.000 2.104 131 N HA -0.039 4.700 4.740 -0.000 0.000 0.190 131 N C 1.889 177.404 175.510 0.008 0.000 1.024 131 N CA 1.827 54.875 53.050 -0.004 0.000 0.853 131 N CB -1.149 37.346 38.487 0.013 0.000 1.008 131 N HN 0.794 nan 8.380 nan 0.000 0.424 132 A N 0.622 123.447 122.820 0.009 0.000 2.014 132 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 132 A C 1.605 179.217 177.584 0.046 0.000 1.163 132 A CA 1.316 53.373 52.037 0.033 0.000 0.652 132 A CB -0.280 18.728 19.000 0.014 0.000 0.808 132 A HN 0.121 nan 8.150 nan 0.000 0.449 133 D N 0.363 120.757 120.400 -0.009 0.000 2.117 133 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 133 D C 1.899 178.151 176.300 -0.079 0.000 0.987 133 D CA 1.085 55.066 54.000 -0.032 0.000 0.829 133 D CB -0.354 40.383 40.800 -0.105 0.000 0.961 133 D HN 0.463 nan 8.370 nan 0.000 0.460 134 L N 0.272 121.401 121.223 -0.158 0.000 2.093 134 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 134 L C 2.483 179.423 176.870 0.117 0.000 1.085 134 L CA 0.614 55.335 54.840 -0.200 0.000 0.755 134 L CB -0.230 41.752 42.059 -0.129 0.000 0.904 134 L HN 0.013 nan 8.230 nan 0.000 0.435 135 I N -1.549 119.099 120.570 0.130 0.000 2.193 135 I HA -0.317 3.852 4.170 -0.000 0.000 0.240 135 I C 2.522 178.763 176.117 0.207 0.000 1.084 135 I CA 1.428 62.838 61.300 0.182 0.000 1.365 135 I CB -0.316 37.767 38.000 0.139 0.000 1.064 135 I HN 0.131 nan 8.210 nan 0.000 0.410 136 Y N 1.648 121.999 120.300 0.085 0.000 2.200 136 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 136 Y C 2.415 178.386 175.900 0.118 0.000 1.137 136 Y CA 1.590 59.739 58.100 0.082 0.000 1.163 136 Y CB -0.643 37.845 38.460 0.048 0.000 0.988 136 Y HN 0.084 nan 8.280 nan 0.000 0.518 137 G N -0.357 108.608 108.800 0.274 0.000 2.418 137 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 137 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 137 G C 1.803 176.848 174.900 0.241 0.000 1.158 137 G CA 0.919 46.210 45.100 0.318 0.000 0.771 137 G HN 0.563 nan 8.290 nan 0.000 0.545 138 A N 0.707 123.701 122.820 0.289 0.000 1.930 138 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 138 A C 2.204 179.808 177.584 0.032 0.000 1.175 138 A CA 2.274 54.368 52.037 0.096 0.000 0.627 138 A CB -0.356 18.720 19.000 0.126 0.000 0.815 138 A HN 0.354 nan 8.150 nan 0.000 0.443 139 K N 1.236 121.654 120.400 0.029 0.000 2.097 139 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 139 K C 1.772 178.306 176.600 -0.110 0.000 1.049 139 K CA 2.011 58.276 56.287 -0.037 0.000 0.933 139 K CB -0.242 32.196 32.500 -0.103 0.000 0.717 139 K HN 0.596 nan 8.250 nan 0.000 0.442 140 K N -0.335 119.956 120.400 -0.182 0.000 2.458 140 K HA 0.055 4.375 4.320 -0.000 0.000 0.194 140 K C 0.010 176.562 176.600 -0.081 0.000 1.024 140 K CA 0.325 56.518 56.287 -0.157 0.000 1.108 140 K CB 0.109 32.481 32.500 -0.213 0.000 0.846 140 K HN 0.119 nan 8.250 nan 0.000 0.518 141 M N 3.171 122.729 119.600 -0.070 0.000 2.854 141 M HA 0.287 4.767 4.480 -0.000 0.000 0.203 141 M C -2.559 173.703 176.300 -0.063 0.000 1.069 141 M CA -1.894 53.363 55.300 -0.071 0.000 0.803 141 M CB 1.302 33.834 32.600 -0.114 0.000 1.380 141 M HN -0.104 nan 8.290 nan 0.000 0.494 142 P HA 0.249 nan 4.420 nan 0.000 0.275 142 P C -0.686 176.601 177.300 -0.022 0.000 1.228 142 P CA -0.202 62.889 63.100 -0.015 0.000 0.786 142 P CB 1.613 33.313 31.700 0.000 0.000 0.927 143 V N 4.258 124.159 119.914 -0.020 0.000 2.443 143 V HA 0.368 4.488 4.120 -0.000 0.000 0.293 143 V C 0.272 176.352 176.094 -0.023 0.000 1.021 143 V CA -0.462 61.823 62.300 -0.025 0.000 0.848 143 V CB 1.446 33.243 31.823 -0.043 0.000 0.998 143 V HN 0.393 nan 8.190 nan 0.000 0.424 144 I N 5.726 126.290 120.570 -0.010 0.000 2.354 144 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 144 I C -0.139 175.983 176.117 0.007 0.000 0.989 144 I CA -0.500 60.798 61.300 -0.004 0.000 1.188 144 I CB 1.482 39.491 38.000 0.015 0.000 1.342 144 I HN 0.423 nan 8.210 nan 0.000 0.457 145 K N 4.493 124.895 120.400 0.004 0.000 2.395 145 K HA 0.650 4.970 4.320 -0.000 0.000 0.245 145 K C -1.046 175.700 176.600 0.243 0.000 1.017 145 K CA -1.188 55.151 56.287 0.087 0.000 0.852 145 K CB 2.390 34.916 32.500 0.043 0.000 1.311 145 K HN 0.284 nan 8.250 nan 0.000 0.452 146 K N 0.119 120.708 120.400 0.315 0.000 2.565 146 K HA 0.623 4.943 4.320 -0.000 0.000 0.249 146 K C -1.013 175.555 176.600 -0.053 0.000 0.958 146 K CA -0.359 56.055 56.287 0.212 0.000 0.806 146 K CB 1.522 34.072 32.500 0.083 0.000 1.194 146 K HN 0.599 nan 8.250 nan 0.000 0.434 147 A N 3.061 125.583 122.820 -0.498 0.000 3.110 147 A HA 0.336 4.656 4.320 -0.000 0.000 0.206 147 A C 0.488 177.854 177.584 -0.364 0.000 2.150 147 A CA -0.040 51.574 52.037 -0.704 0.000 1.708 147 A CB -0.091 18.023 19.000 -1.477 0.000 1.207 147 A HN 0.726 nan 8.150 nan 0.000 0.367 148 N N 0.160 118.644 118.700 -0.359 0.000 2.373 148 N HA 0.074 4.814 4.740 -0.000 0.000 0.181 148 N C -0.056 175.387 175.510 -0.112 0.000 1.082 148 N CA 1.134 54.077 53.050 -0.179 0.000 0.885 148 N CB 0.267 38.667 38.487 -0.144 0.000 0.977 148 N HN 0.707 nan 8.380 nan 0.000 0.462 149 T N -2.180 112.293 114.554 -0.135 0.000 2.924 149 T HA 0.502 4.852 4.350 -0.000 0.000 0.291 149 T C -0.195 174.569 174.700 0.106 0.000 1.045 149 T CA -0.707 61.400 62.100 0.011 0.000 1.015 149 T CB 2.106 70.997 68.868 0.039 0.000 1.103 149 T HN -0.213 nan 8.240 nan 0.000 0.496 150 T N 2.332 116.959 114.554 0.122 0.000 2.767 150 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 150 T C -0.324 174.443 174.700 0.110 0.000 0.963 150 T CA -0.565 61.621 62.100 0.142 0.000 1.019 150 T CB 0.470 69.391 68.868 0.088 0.000 0.923 150 T HN 0.686 nan 8.240 nan 0.000 0.468 151 I N 1.411 122.022 120.570 0.068 0.000 2.646 151 I HA 0.589 4.759 4.170 -0.000 0.000 0.299 151 I C 0.842 176.916 176.117 -0.073 0.000 1.036 151 I CA 0.154 61.404 61.300 -0.082 0.000 1.074 151 I CB 1.436 39.218 38.000 -0.362 0.000 1.258 151 I HN 0.826 nan 8.210 nan 0.000 0.430 152 G N 6.180 114.953 108.800 -0.045 0.000 2.195 152 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.224 152 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.224 152 G C 0.195 175.106 174.900 0.019 0.000 0.990 152 G CA -0.201 44.891 45.100 -0.014 0.000 0.639 152 G HN 0.518 nan 8.290 nan 0.000 0.514 153 I N 2.904 123.491 120.570 0.029 0.000 2.598 153 I HA 0.181 4.351 4.170 -0.000 0.000 0.284 153 I C -1.685 174.463 176.117 0.051 0.000 1.140 153 I CA -1.587 59.736 61.300 0.039 0.000 1.420 153 I CB 0.698 38.726 38.000 0.046 0.000 1.387 153 I HN -0.093 nan 8.210 nan 0.000 0.553 154 P HA 0.014 nan 4.420 nan 0.000 0.261 154 P C 0.771 178.105 177.300 0.056 0.000 1.183 154 P CA 0.697 63.827 63.100 0.049 0.000 0.761 154 P CB 0.572 32.291 31.700 0.031 0.000 0.785 155 G N 1.519 110.361 108.800 0.069 0.000 2.195 155 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.224 155 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.224 155 G C 0.252 175.211 174.900 0.099 0.000 0.990 155 G CA 0.219 45.363 45.100 0.072 0.000 0.639 155 G HN 0.826 nan 8.290 nan 0.000 0.514 156 T N -2.094 112.531 114.554 0.118 0.000 2.950 156 T HA 0.776 5.126 4.350 -0.000 0.000 0.288 156 T C -0.843 174.000 174.700 0.239 0.000 1.035 156 T CA -0.756 61.434 62.100 0.151 0.000 1.028 156 T CB 2.802 71.735 68.868 0.108 0.000 1.109 156 T HN 1.212 nan 8.240 nan 0.000 0.514 157 F N 0.715 120.699 119.950 0.056 0.000 2.630 157 F HA 0.569 5.096 4.527 -0.000 0.000 0.325 157 F C -0.598 175.240 175.800 0.062 0.000 1.184 157 F CA -0.327 57.705 58.000 0.054 0.000 1.011 157 F CB 1.848 40.879 39.000 0.052 0.000 1.268 157 F HN 0.812 nan 8.300 nan 0.000 0.480 158 S N 3.041 118.500 115.700 -0.402 0.000 2.767 158 S HA 0.983 5.452 4.470 -0.000 0.000 0.300 158 S C -0.975 173.417 174.600 -0.347 0.000 1.123 158 S CA -0.466 57.569 58.200 -0.275 0.000 0.992 158 S CB 1.799 64.859 63.200 -0.235 0.000 1.138 158 S HN 0.880 nan 8.310 nan 0.000 0.550 159 A N 1.197 123.905 122.820 -0.187 0.000 2.488 159 A HA 0.632 4.952 4.320 -0.000 0.000 0.295 159 A C -0.762 176.781 177.584 -0.069 0.000 1.045 159 A CA -0.766 51.230 52.037 -0.068 0.000 0.703 159 A CB 0.998 20.022 19.000 0.039 0.000 1.271 159 A HN 0.761 nan 8.150 nan 0.000 0.400 160 R N 2.757 123.281 120.500 0.038 0.000 2.316 160 R HA 0.476 4.816 4.340 -0.000 0.000 0.314 160 R C -1.047 175.285 176.300 0.054 0.000 1.069 160 R CA -0.325 55.776 56.100 0.002 0.000 0.959 160 R CB 0.347 30.699 30.300 0.087 0.000 0.987 160 R HN 0.729 nan 8.270 nan 0.000 0.446 161 L N 4.572 125.807 121.223 0.021 0.000 2.313 161 L HA 0.146 4.485 4.340 -0.000 0.000 0.282 161 L C -0.296 176.623 176.870 0.082 0.000 1.092 161 L CA 0.145 55.052 54.840 0.113 0.000 0.831 161 L CB 0.828 42.906 42.059 0.031 0.000 1.159 161 L HN 0.741 nan 8.230 nan 0.000 0.442 162 Q N 7.348 127.220 119.800 0.120 0.000 2.644 162 Q HA 0.365 4.705 4.340 -0.000 0.000 0.245 162 Q C -2.388 173.655 176.000 0.073 0.000 1.064 162 Q CA -1.758 54.087 55.803 0.069 0.000 0.860 162 Q CB 1.149 29.923 28.738 0.060 0.000 1.145 162 Q HN 0.329 nan 8.270 nan 0.000 0.515 163 P HA 0.228 nan 4.420 nan 0.000 0.226 163 P C -1.121 176.202 177.300 0.039 0.000 1.832 163 P CA -0.405 62.734 63.100 0.066 0.000 1.092 163 P CB 0.252 31.974 31.700 0.037 0.000 1.873 164 N N 1.780 120.504 118.700 0.040 0.000 2.509 164 N HA 0.377 5.117 4.740 -0.000 0.000 0.287 164 N C -0.631 174.900 175.510 0.034 0.000 1.121 164 N CA 0.106 53.177 53.050 0.034 0.000 0.977 164 N CB 1.040 39.555 38.487 0.047 0.000 1.167 164 N HN 0.259 nan 8.380 nan 0.000 0.476 165 D N -1.759 118.659 120.400 0.030 0.000 2.857 165 D HA 0.220 4.860 4.640 -0.000 0.000 0.227 165 D C 0.833 177.148 176.300 0.025 0.000 1.192 165 D CA -0.585 53.432 54.000 0.029 0.000 0.857 165 D CB 1.176 41.994 40.800 0.029 0.000 1.645 165 D HN 0.447 nan 8.370 nan 0.000 0.482 166 T N 0.672 115.240 114.554 0.023 0.000 2.897 166 T HA -0.128 4.222 4.350 -0.000 0.000 0.271 166 T C 1.282 175.992 174.700 0.018 0.000 1.084 166 T CA 1.046 63.158 62.100 0.020 0.000 1.123 166 T CB -0.039 68.839 68.868 0.016 0.000 0.865 166 T HN 0.437 nan 8.240 nan 0.000 0.496 167 R N 0.093 120.605 120.500 0.019 0.000 2.549 167 R HA 0.208 4.548 4.340 -0.000 0.000 0.344 167 R C -0.377 175.933 176.300 0.018 0.000 0.979 167 R CA 0.081 56.191 56.100 0.017 0.000 1.140 167 R CB 0.604 30.915 30.300 0.018 0.000 1.377 167 R HN 0.141 nan 8.270 nan 0.000 0.541 168 D N 1.476 121.887 120.400 0.019 0.000 2.837 168 D HA -0.210 4.430 4.640 -0.000 0.000 0.230 168 D C -0.632 175.681 176.300 0.022 0.000 1.152 168 D CA 1.314 55.325 54.000 0.019 0.000 0.736 168 D CB -1.150 39.659 40.800 0.015 0.000 1.084 168 D HN 0.392 nan 8.370 nan 0.000 0.429 169 D N -0.625 119.790 120.400 0.025 0.000 2.417 169 D HA 0.189 4.829 4.640 -0.000 0.000 0.250 169 D C 1.818 178.139 176.300 0.034 0.000 1.166 169 D CA 0.081 54.099 54.000 0.030 0.000 0.881 169 D CB 1.088 41.907 40.800 0.032 0.000 1.164 169 D HN -0.005 nan 8.370 nan 0.000 0.467 170 V N 1.827 121.763 119.914 0.037 0.000 2.809 170 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 170 V C 1.613 177.742 176.094 0.058 0.000 1.080 170 V CA 0.974 63.298 62.300 0.040 0.000 1.102 170 V CB -0.449 31.398 31.823 0.040 0.000 0.705 170 V HN 0.558 nan 8.190 nan 0.000 0.475 171 Q N 1.021 120.861 119.800 0.068 0.000 2.096 171 Q HA -0.068 4.272 4.340 -0.000 0.000 0.197 171 Q C 2.560 178.616 176.000 0.094 0.000 0.964 171 Q CA 1.835 57.694 55.803 0.093 0.000 0.838 171 Q CB -0.496 28.292 28.738 0.083 0.000 0.906 171 Q HN 0.715 nan 8.270 nan 0.000 0.444 172 S N 0.544 116.285 115.700 0.069 0.000 2.402 172 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 172 S C 2.003 176.640 174.600 0.062 0.000 1.021 172 S CA 0.372 58.612 58.200 0.067 0.000 0.974 172 S CB -0.065 63.166 63.200 0.052 0.000 0.800 172 S HN 0.267 nan 8.310 nan 0.000 0.484 173 I N 1.454 122.050 120.570 0.043 0.000 2.202 173 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 173 I C 2.847 178.955 176.117 -0.015 0.000 1.091 173 I CA 1.067 62.378 61.300 0.018 0.000 1.368 173 I CB -0.530 37.473 38.000 0.004 0.000 1.058 173 I HN 0.391 nan 8.210 nan 0.000 0.410 174 A N 0.775 123.591 122.820 -0.008 0.000 1.877 174 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 174 A C 2.542 180.115 177.584 -0.018 0.000 1.186 174 A CA 1.860 53.843 52.037 -0.090 0.000 0.620 174 A CB -0.891 18.153 19.000 0.073 0.000 0.822 174 A HN 0.426 nan 8.150 nan 0.000 0.443 175 A N -0.734 122.191 122.820 0.174 0.000 1.940 175 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 175 A C 2.115 179.813 177.584 0.189 0.000 1.176 175 A CA 1.781 53.972 52.037 0.257 0.000 0.631 175 A CB -0.570 18.542 19.000 0.186 0.000 0.814 175 A HN 0.673 nan 8.150 nan 0.000 0.446 176 Q N -0.769 119.106 119.800 0.126 0.000 2.172 176 Q HA -0.004 4.336 4.340 -0.000 0.000 0.200 176 Q C 1.976 178.019 176.000 0.072 0.000 0.964 176 Q CA 1.112 57.015 55.803 0.167 0.000 0.855 176 Q CB -0.229 28.614 28.738 0.175 0.000 0.918 176 Q HN 0.748 nan 8.270 nan 0.000 0.444 177 I N -0.331 120.192 120.570 -0.078 0.000 2.142 177 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 177 I C 1.732 177.670 176.117 -0.298 0.000 1.078 177 I CA 1.247 62.404 61.300 -0.240 0.000 1.343 177 I CB -0.261 37.502 38.000 -0.396 0.000 1.046 177 I HN 0.189 nan 8.210 nan 0.000 0.405 178 Y N 0.809 121.016 120.300 -0.154 0.000 2.207 178 Y HA -0.286 4.264 4.550 -0.000 0.000 0.287 178 Y C 2.570 178.447 175.900 -0.038 0.000 1.156 178 Y CA 1.674 59.627 58.100 -0.246 0.000 1.182 178 Y CB -0.742 37.718 38.460 0.000 0.000 0.979 178 Y HN 0.248 nan 8.280 nan 0.000 0.521 179 E N -0.210 120.075 120.200 0.142 0.000 2.047 179 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 179 E C 2.581 179.034 176.600 -0.245 0.000 0.987 179 E CA 1.461 57.925 56.400 0.107 0.000 0.799 179 E CB -0.705 29.127 29.700 0.220 0.000 0.752 179 E HN 0.347 nan 8.360 nan 0.000 0.449 180 G N 0.908 109.245 108.800 -0.771 0.000 2.421 180 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 180 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 180 G C 1.585 176.282 174.900 -0.339 0.000 1.171 180 G CA 0.981 45.278 45.100 -1.338 0.000 0.775 180 G HN 0.287 nan 8.290 nan 0.000 0.543 181 L N 1.637 122.811 121.223 -0.082 0.000 2.127 181 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 181 L C 3.219 180.297 176.870 0.347 0.000 1.089 181 L CA 1.465 56.445 54.840 0.233 0.000 0.757 181 L CB -0.390 41.779 42.059 0.184 0.000 0.899 181 L HN 0.448 nan 8.230 nan 0.000 0.434 182 S N -0.804 115.068 115.700 0.288 0.000 2.474 182 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 182 S C 1.518 176.053 174.600 -0.107 0.000 0.997 182 S CA 0.800 59.075 58.200 0.126 0.000 0.949 182 S CB -0.473 62.786 63.200 0.097 0.000 0.766 182 S HN 0.379 nan 8.310 nan 0.000 0.517 183 F N 1.536 121.476 119.950 -0.017 0.000 2.695 183 F HA 0.423 4.950 4.527 -0.000 0.000 0.303 183 F C 1.818 177.679 175.800 0.102 0.000 1.091 183 F CA 0.156 58.160 58.000 0.006 0.000 1.300 183 F CB 0.387 39.373 39.000 -0.023 0.000 1.071 183 F HN 0.385 nan 8.300 nan 0.000 0.578 184 G N 0.971 109.959 108.800 0.312 0.000 2.137 184 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 184 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 184 G C -0.178 175.012 174.900 0.484 0.000 1.002 184 G CA 0.010 45.374 45.100 0.441 0.000 0.702 184 G HN 0.115 nan 8.290 nan 0.000 0.515 185 V N -0.328 119.776 119.914 0.317 0.000 2.567 185 V HA 0.770 4.890 4.120 -0.000 0.000 0.289 185 V C 1.373 177.466 176.094 -0.002 0.000 1.049 185 V CA 1.139 63.533 62.300 0.158 0.000 0.969 185 V CB 1.359 33.313 31.823 0.218 0.000 0.995 185 V HN 1.714 nan 8.190 nan 0.000 0.471 186 G N 3.174 111.814 108.800 -0.267 0.000 2.370 186 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.174 186 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.174 186 G C 0.387 174.799 174.900 -0.813 0.000 1.002 186 G CA 0.190 45.037 45.100 -0.422 0.000 0.730 186 G HN 0.751 nan 8.290 nan 0.000 0.497 187 D N 1.258 120.977 120.400 -1.135 0.000 2.224 187 D HA 0.253 4.893 4.640 -0.000 0.000 0.205 187 D C 2.208 178.261 176.300 -0.412 0.000 0.965 187 D CA 1.528 54.964 54.000 -0.941 0.000 0.852 187 D CB -0.656 39.718 40.800 -0.710 0.000 0.947 187 D HN 0.673 nan 8.370 nan 0.000 0.494 188 A N 0.158 122.752 122.820 -0.376 0.000 1.840 188 A HA 0.309 4.629 4.320 -0.000 0.000 0.214 188 A C 1.159 178.584 177.584 -0.266 0.000 1.198 188 A CA 1.297 53.109 52.037 -0.374 0.000 0.608 188 A CB 0.005 18.627 19.000 -0.631 0.000 0.839 188 A HN 0.244 nan 8.150 nan 0.000 0.443 189 V N -1.402 118.335 119.914 -0.295 0.000 3.234 189 V HA 0.337 4.457 4.120 -0.000 0.000 0.280 189 V C -2.031 173.945 176.094 -0.197 0.000 1.580 189 V CA -0.808 61.350 62.300 -0.238 0.000 1.032 189 V CB 1.942 33.618 31.823 -0.245 0.000 1.203 189 V HN 0.306 nan 8.190 nan 0.000 0.459 190 I N 4.695 125.155 120.570 -0.183 0.000 2.310 190 I HA 0.579 4.749 4.170 -0.000 0.000 0.287 190 I C 0.692 176.755 176.117 -0.090 0.000 1.073 190 I CA 0.052 61.266 61.300 -0.144 0.000 1.216 190 I CB 1.071 38.952 38.000 -0.199 0.000 1.415 190 I HN 0.722 nan 8.210 nan 0.000 0.480 191 G N 5.608 114.383 108.800 -0.042 0.000 2.487 191 G HA2 0.583 4.543 3.960 -0.000 0.000 0.314 191 G HA3 0.583 4.543 3.960 -0.000 0.000 0.314 191 G C -0.852 174.035 174.900 -0.022 0.000 1.267 191 G CA -0.325 44.769 45.100 -0.009 0.000 0.937 191 G HN 0.254 nan 8.290 nan 0.000 0.481 192 V N 2.663 122.556 119.914 -0.035 0.000 2.398 192 V HA 0.243 4.363 4.120 -0.000 0.000 0.286 192 V C -0.343 175.711 176.094 -0.068 0.000 1.026 192 V CA -1.151 61.128 62.300 -0.034 0.000 0.868 192 V CB 1.547 33.359 31.823 -0.017 0.000 0.982 192 V HN 0.728 nan 8.190 nan 0.000 0.443 193 N N 6.704 125.362 118.700 -0.071 0.000 2.401 193 N HA 0.347 5.087 4.740 -0.000 0.000 0.255 193 N C -2.610 172.883 175.510 -0.029 0.000 1.110 193 N CA -0.981 52.020 53.050 -0.082 0.000 0.949 193 N CB 0.827 39.265 38.487 -0.082 0.000 1.110 193 N HN 0.451 nan 8.380 nan 0.000 0.490 194 P HA 0.078 nan 4.420 nan 0.000 0.281 194 P C 0.491 177.796 177.300 0.007 0.000 1.249 194 P CA -0.448 62.651 63.100 -0.001 0.000 0.810 194 P CB 1.419 33.122 31.700 0.004 0.000 1.008 195 V N 1.129 121.050 119.914 0.011 0.000 2.323 195 V HA -0.068 4.052 4.120 -0.000 0.000 0.244 195 V C 1.427 177.529 176.094 0.013 0.000 1.041 195 V CA 2.411 64.719 62.300 0.014 0.000 1.025 195 V CB -1.020 30.812 31.823 0.014 0.000 0.656 195 V HN 0.757 nan 8.190 nan 0.000 0.451 196 T N -1.998 112.563 114.554 0.012 0.000 2.771 196 T HA 0.263 4.613 4.350 -0.000 0.000 0.281 196 T C -0.269 174.439 174.700 0.013 0.000 0.982 196 T CA -0.563 61.544 62.100 0.011 0.000 0.978 196 T CB 1.336 70.209 68.868 0.009 0.000 0.930 196 T HN 0.144 nan 8.240 nan 0.000 0.447 197 D N 2.906 123.315 120.400 0.015 0.000 2.688 197 D HA 0.153 4.793 4.640 -0.000 0.000 0.228 197 D C -0.609 175.700 176.300 0.015 0.000 1.116 197 D CA 0.043 54.056 54.000 0.022 0.000 1.023 197 D CB -0.076 40.740 40.800 0.028 0.000 1.100 197 D HN 0.751 nan 8.370 nan 0.000 0.487 198 D N 0.014 120.420 120.400 0.011 0.000 2.780 198 D HA 0.099 4.739 4.640 -0.000 0.000 0.242 198 D C 1.243 177.545 176.300 0.003 0.000 1.135 198 D CA -0.831 53.172 54.000 0.005 0.000 0.859 198 D CB 2.057 42.859 40.800 0.003 0.000 1.530 198 D HN -0.127 nan 8.370 nan 0.000 0.493 199 V N 3.169 123.081 119.914 -0.003 0.000 2.287 199 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 199 V C 2.200 178.288 176.094 -0.011 0.000 1.053 199 V CA 2.126 64.420 62.300 -0.010 0.000 1.027 199 V CB -0.629 31.184 31.823 -0.017 0.000 0.646 199 V HN 0.764 nan 8.190 nan 0.000 0.447 200 E N 0.358 120.554 120.200 -0.008 0.000 2.110 200 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 200 E C 2.069 178.669 176.600 -0.001 0.000 0.988 200 E CA 1.550 57.946 56.400 -0.006 0.000 0.804 200 E CB -0.110 29.587 29.700 -0.004 0.000 0.745 200 E HN 0.659 nan 8.360 nan 0.000 0.458 201 N N 0.206 118.907 118.700 0.002 0.000 2.142 201 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 201 N C 1.932 177.446 175.510 0.007 0.000 1.023 201 N CA 0.929 53.983 53.050 0.006 0.000 0.852 201 N CB -0.097 38.394 38.487 0.008 0.000 0.998 201 N HN 0.142 nan 8.380 nan 0.000 0.424 202 L N -0.341 120.885 121.223 0.005 0.000 2.046 202 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 202 L C 2.226 179.099 176.870 0.006 0.000 1.077 202 L CA 1.095 55.940 54.840 0.007 0.000 0.747 202 L CB -0.704 41.358 42.059 0.005 0.000 0.896 202 L HN 0.200 nan 8.230 nan 0.000 0.432 203 S N -0.461 115.237 115.700 -0.004 0.000 2.370 203 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 203 S C 2.059 176.662 174.600 0.006 0.000 1.033 203 S CA 1.446 59.641 58.200 -0.008 0.000 1.011 203 S CB -0.300 62.889 63.200 -0.018 0.000 0.852 203 S HN 0.349 nan 8.310 nan 0.000 0.457 204 R N 0.800 121.306 120.500 0.009 0.000 2.075 204 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 204 R C 2.035 178.349 176.300 0.023 0.000 1.126 204 R CA 1.186 57.295 56.100 0.016 0.000 0.963 204 R CB -0.320 29.989 30.300 0.014 0.000 0.858 204 R HN 0.254 nan 8.270 nan 0.000 0.435 205 V N 1.231 121.158 119.914 0.022 0.000 2.358 205 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 205 V C 2.336 178.454 176.094 0.039 0.000 1.047 205 V CA 1.595 63.909 62.300 0.023 0.000 1.035 205 V CB -0.360 31.473 31.823 0.017 0.000 0.658 205 V HN 0.330 nan 8.190 nan 0.000 0.452 206 L N -0.285 120.972 121.223 0.057 0.000 2.046 206 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 206 L C 2.372 179.340 176.870 0.163 0.000 1.077 206 L CA 1.563 56.477 54.840 0.123 0.000 0.747 206 L CB -0.704 41.408 42.059 0.089 0.000 0.896 206 L HN 0.337 nan 8.230 nan 0.000 0.432 207 D N -0.718 119.733 120.400 0.085 0.000 2.178 207 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 207 D C 2.127 178.472 176.300 0.075 0.000 0.980 207 D CA 1.517 55.565 54.000 0.079 0.000 0.842 207 D CB -0.032 40.790 40.800 0.037 0.000 0.948 207 D HN 0.317 nan 8.370 nan 0.000 0.472 208 T N 1.065 115.648 114.554 0.049 0.000 2.737 208 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 208 T C 2.284 176.973 174.700 -0.018 0.000 1.038 208 T CA 0.491 62.603 62.100 0.020 0.000 1.144 208 T CB -0.082 68.793 68.868 0.010 0.000 0.866 208 T HN 0.148 nan 8.240 nan 0.000 0.434 209 I N -0.246 120.310 120.570 -0.023 0.000 2.142 209 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 209 I C 2.081 178.087 176.117 -0.185 0.000 1.078 209 I CA 1.644 62.869 61.300 -0.126 0.000 1.343 209 I CB -0.388 37.532 38.000 -0.132 0.000 1.046 209 I HN 0.221 nan 8.210 nan 0.000 0.405 210 Y N 0.853 121.118 120.300 -0.057 0.000 2.509 210 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 210 Y C 2.468 178.343 175.900 -0.041 0.000 1.133 210 Y CA 0.921 58.990 58.100 -0.051 0.000 1.283 210 Y CB -0.622 37.812 38.460 -0.044 0.000 1.001 210 Y HN 0.117 nan 8.280 nan 0.000 0.555 211 G N -0.701 108.144 108.800 0.076 0.000 2.408 211 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 211 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 211 G C 1.661 176.571 174.900 0.016 0.000 1.150 211 G CA 1.301 46.425 45.100 0.040 0.000 0.776 211 G HN 0.275 nan 8.290 nan 0.000 0.542 212 V N 1.011 120.914 119.914 -0.018 0.000 2.407 212 V HA -0.023 4.097 4.120 -0.000 0.000 0.245 212 V C 2.737 178.857 176.094 0.042 0.000 1.041 212 V CA 1.014 63.326 62.300 0.020 0.000 1.040 212 V CB -0.339 31.377 31.823 -0.179 0.000 0.671 212 V HN 0.354 nan 8.190 nan 0.000 0.455 213 I N 0.534 121.046 120.570 -0.097 0.000 2.163 213 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 213 I C 2.252 178.354 176.117 -0.024 0.000 1.085 213 I CA 1.745 62.963 61.300 -0.138 0.000 1.347 213 I CB -0.473 37.330 38.000 -0.328 0.000 1.044 213 I HN 0.329 nan 8.210 nan 0.000 0.408 214 D N 0.613 121.023 120.400 0.017 0.000 2.149 214 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 214 D C 2.067 178.353 176.300 -0.023 0.000 0.972 214 D CA 0.983 54.997 54.000 0.024 0.000 0.835 214 D CB -0.199 40.626 40.800 0.041 0.000 0.966 214 D HN 0.264 nan 8.370 nan 0.000 0.476 215 K N -0.288 120.063 120.400 -0.082 0.000 2.097 215 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 215 K C 0.844 177.198 176.600 -0.410 0.000 1.049 215 K CA 1.006 57.110 56.287 -0.305 0.000 0.933 215 K CB -0.021 32.197 32.500 -0.471 0.000 0.717 215 K HN 0.069 nan 8.250 nan 0.000 0.442 216 F N 0.292 120.327 119.950 0.143 0.000 2.654 216 F HA 0.262 4.789 4.527 -0.000 0.000 0.303 216 F C -0.163 175.828 175.800 0.318 0.000 1.099 216 F CA -0.533 57.641 58.000 0.289 0.000 1.270 216 F CB -0.088 39.215 39.000 0.506 0.000 1.024 216 F HN 0.021 nan 8.300 nan 0.000 0.548 217 N N 1.403 120.238 118.700 0.225 0.000 2.725 217 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 217 N C -0.648 174.848 175.510 -0.023 0.000 1.031 217 N CA 0.222 53.347 53.050 0.125 0.000 0.720 217 N CB -0.997 37.590 38.487 0.167 0.000 0.930 217 N HN 0.256 nan 8.380 nan 0.000 0.543 218 I N 0.318 120.734 120.570 -0.255 0.000 2.452 218 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 218 I C -1.789 174.095 176.117 -0.388 0.000 1.079 218 I CA -1.707 59.131 61.300 -0.769 0.000 1.387 218 I CB 0.511 37.996 38.000 -0.857 0.000 1.404 218 I HN -0.072 nan 8.210 nan 0.000 0.522 219 P HA 0.165 nan 4.420 nan 0.000 0.271 219 P C -0.230 177.036 177.300 -0.056 0.000 1.380 219 P CA 0.233 63.278 63.100 -0.092 0.000 0.992 219 P CB 0.725 32.434 31.700 0.016 0.000 1.230 220 T N 1.402 115.872 114.554 -0.139 0.000 2.661 220 T HA 0.428 4.778 4.350 -0.000 0.000 0.305 220 T C -2.177 172.395 174.700 -0.214 0.000 1.535 220 T CA -0.522 61.463 62.100 -0.192 0.000 1.000 220 T CB 1.014 69.736 68.868 -0.242 0.000 1.811 220 T HN 0.326 nan 8.240 nan 0.000 0.471 221 Q N 0.688 120.341 119.800 -0.244 0.000 2.379 221 Q HA 0.621 4.961 4.340 -0.000 0.000 0.278 221 Q C -0.375 175.491 176.000 -0.222 0.000 1.068 221 Q CA -1.039 54.652 55.803 -0.187 0.000 0.816 221 Q CB 1.591 30.225 28.738 -0.173 0.000 1.387 221 Q HN 0.924 nan 8.270 nan 0.000 0.413 222 G N -0.198 108.491 108.800 -0.186 0.000 2.462 222 G HA2 0.609 4.569 3.960 -0.000 0.000 0.319 222 G HA3 0.609 4.569 3.960 -0.000 0.000 0.319 222 G C -1.096 173.846 174.900 0.070 0.000 1.171 222 G CA -0.524 44.498 45.100 -0.130 0.000 0.920 222 G HN 0.759 nan 8.290 nan 0.000 0.499 223 C N 0.384 119.712 119.300 0.047 0.000 3.090 223 C HA 0.637 5.097 4.460 -0.000 0.000 0.347 223 C C -1.076 173.942 174.990 0.046 0.000 1.147 223 C CA -0.527 58.540 59.018 0.081 0.000 1.305 223 C CB 0.947 28.762 27.740 0.125 0.000 1.692 223 C HN 0.737 nan 8.230 nan 0.000 0.506 224 V N 6.866 126.809 119.914 0.047 0.000 2.409 224 V HA 0.541 4.661 4.120 -0.000 0.000 0.291 224 V C -0.384 175.710 176.094 0.000 0.000 1.020 224 V CA -0.379 61.928 62.300 0.011 0.000 0.848 224 V CB 1.577 33.413 31.823 0.022 0.000 0.990 224 V HN 0.812 nan 8.190 nan 0.000 0.430 225 L N 7.412 128.577 121.223 -0.097 0.000 2.955 225 L HA 0.489 4.829 4.340 -0.000 0.000 0.238 225 L C 1.064 177.930 176.870 -0.008 0.000 1.359 225 L CA 0.738 55.455 54.840 -0.206 0.000 1.214 225 L CB -0.328 41.287 42.059 -0.740 0.000 1.600 225 L HN 0.747 nan 8.230 nan 0.000 0.442 226 A N -1.582 121.278 122.820 0.066 0.000 2.260 226 A HA 0.190 4.510 4.320 -0.000 0.000 0.278 226 A C 0.337 178.011 177.584 0.150 0.000 1.269 226 A CA -0.340 51.753 52.037 0.094 0.000 0.824 226 A CB 0.009 19.053 19.000 0.073 0.000 1.238 226 A HN 0.394 nan 8.150 nan 0.000 0.507 227 H N -0.527 118.569 119.070 0.043 0.000 2.815 227 H HA 0.036 4.592 4.556 -0.000 0.000 0.350 227 H C 1.451 176.791 175.328 0.021 0.000 1.080 227 H CA 0.875 56.936 56.048 0.022 0.000 1.433 227 H CB 1.323 31.087 29.762 0.004 0.000 1.432 227 H HN 0.347 nan 8.280 nan 0.000 0.592 228 V N 4.215 123.927 119.914 -0.335 0.000 2.453 228 V HA -0.293 3.827 4.120 -0.000 0.000 0.252 228 V C 2.297 178.390 176.094 -0.002 0.000 1.068 228 V CA 2.788 64.991 62.300 -0.162 0.000 1.070 228 V CB -0.634 31.040 31.823 -0.248 0.000 0.664 228 V HN 1.010 nan 8.190 nan 0.000 0.461 229 T N -1.991 112.660 114.554 0.162 0.000 2.777 229 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 229 T C 1.884 176.636 174.700 0.086 0.000 1.040 229 T CA 2.082 64.276 62.100 0.156 0.000 1.141 229 T CB -1.094 67.904 68.868 0.218 0.000 0.868 229 T HN 0.695 nan 8.240 nan 0.000 0.444 230 T N -0.242 114.374 114.554 0.103 0.000 2.985 230 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 230 T C 2.081 176.794 174.700 0.022 0.000 1.076 230 T CA 0.617 62.746 62.100 0.049 0.000 1.135 230 T CB -0.435 68.465 68.868 0.053 0.000 0.890 230 T HN 0.471 nan 8.240 nan 0.000 0.480 231 Q N 0.658 120.476 119.800 0.029 0.000 2.020 231 Q HA 0.060 4.400 4.340 -0.000 0.000 0.202 231 Q C 2.358 178.341 176.000 -0.027 0.000 0.982 231 Q CA 1.595 57.403 55.803 0.008 0.000 0.838 231 Q CB -0.414 28.339 28.738 0.026 0.000 0.899 231 Q HN 0.528 nan 8.270 nan 0.000 0.423 232 I N 0.679 121.235 120.570 -0.023 0.000 2.151 232 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 232 I C 2.479 178.540 176.117 -0.094 0.000 1.080 232 I CA 1.462 62.732 61.300 -0.049 0.000 1.339 232 I CB -0.209 37.782 38.000 -0.016 0.000 1.039 232 I HN 0.249 nan 8.210 nan 0.000 0.409 233 E N 1.214 121.378 120.200 -0.060 0.000 2.051 233 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 233 E C 2.093 178.630 176.600 -0.105 0.000 0.991 233 E CA 1.756 58.112 56.400 -0.073 0.000 0.799 233 E CB -0.183 29.496 29.700 -0.035 0.000 0.748 233 E HN 0.434 nan 8.360 nan 0.000 0.449 234 A N 0.435 123.203 122.820 -0.086 0.000 1.902 234 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 234 A C 2.340 179.832 177.584 -0.152 0.000 1.181 234 A CA 1.536 53.517 52.037 -0.093 0.000 0.623 234 A CB -0.701 18.265 19.000 -0.056 0.000 0.818 234 A HN 0.370 nan 8.150 nan 0.000 0.443 235 I N -0.904 119.552 120.570 -0.190 0.000 2.226 235 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 235 I C 2.710 178.484 176.117 -0.571 0.000 1.100 235 I CA 1.224 62.348 61.300 -0.293 0.000 1.374 235 I CB -0.333 37.526 38.000 -0.235 0.000 1.057 235 I HN 0.271 nan 8.210 nan 0.000 0.413 236 R N 0.414 120.557 120.500 -0.595 0.000 2.127 236 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 236 R C 2.119 178.190 176.300 -0.382 0.000 1.134 236 R CA 0.930 56.613 56.100 -0.695 0.000 0.975 236 R CB -0.201 29.889 30.300 -0.351 0.000 0.865 236 R HN 0.315 nan 8.270 nan 0.000 0.447 237 R N -0.741 119.614 120.500 -0.241 0.000 2.299 237 R HA 0.044 4.384 4.340 -0.000 0.000 0.197 237 R C 1.137 177.370 176.300 -0.112 0.000 0.971 237 R CA 0.918 56.938 56.100 -0.133 0.000 1.030 237 R CB 0.555 30.800 30.300 -0.091 0.000 0.932 237 R HN 0.497 nan 8.270 nan 0.000 0.477 238 G N -0.313 108.392 108.800 -0.157 0.000 2.183 238 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.168 238 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.168 238 G C 0.177 175.018 174.900 -0.098 0.000 1.008 238 G CA -0.098 44.944 45.100 -0.096 0.000 0.677 238 G HN 0.498 nan 8.290 nan 0.000 0.498 239 A N 1.209 123.957 122.820 -0.120 0.000 2.407 239 A HA 0.658 4.978 4.320 -0.000 0.000 0.248 239 A C -1.408 176.083 177.584 -0.154 0.000 1.082 239 A CA -0.655 51.314 52.037 -0.112 0.000 0.785 239 A CB 0.095 19.042 19.000 -0.089 0.000 1.020 239 A HN 0.215 nan 8.150 nan 0.000 0.489 240 P HA 0.163 nan 4.420 nan 0.000 0.267 240 P C 0.067 177.174 177.300 -0.321 0.000 1.209 240 P CA 0.464 63.325 63.100 -0.399 0.000 0.763 240 P CB 0.637 31.850 31.700 -0.812 0.000 0.816 241 G N 2.287 110.952 108.800 -0.226 0.000 2.347 241 G HA2 0.506 4.466 3.960 -0.000 0.000 0.314 241 G HA3 0.506 4.466 3.960 -0.000 0.000 0.314 241 G C 0.564 175.437 174.900 -0.045 0.000 1.126 241 G CA -0.424 44.622 45.100 -0.090 0.000 0.929 241 G HN 0.540 nan 8.290 nan 0.000 0.441 242 G N 1.623 110.457 108.800 0.057 0.000 2.583 242 G HA2 0.380 4.340 3.960 -0.000 0.000 0.214 242 G HA3 0.380 4.340 3.960 -0.000 0.000 0.214 242 G C 0.224 175.140 174.900 0.027 0.000 2.072 242 G CA -0.538 44.622 45.100 0.099 0.000 0.745 242 G HN 0.566 nan 8.290 nan 0.000 0.762 243 L N 1.281 122.529 121.223 0.042 0.000 2.334 243 L HA 0.505 4.845 4.340 -0.000 0.000 0.277 243 L C -0.626 176.304 176.870 0.100 0.000 1.075 243 L CA -0.414 54.461 54.840 0.058 0.000 0.804 243 L CB 1.765 43.880 42.059 0.093 0.000 1.174 243 L HN 0.209 nan 8.230 nan 0.000 0.438 244 I N 2.485 123.101 120.570 0.077 0.000 2.339 244 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 244 I C -0.525 175.639 176.117 0.077 0.000 0.994 244 I CA -0.315 61.026 61.300 0.069 0.000 1.191 244 I CB 1.464 39.474 38.000 0.017 0.000 1.343 244 I HN 0.377 nan 8.210 nan 0.000 0.458 245 F N 6.388 126.304 119.950 -0.057 0.000 2.425 245 F HA 0.649 5.176 4.527 -0.000 0.000 0.331 245 F C -0.341 175.389 175.800 -0.116 0.000 1.085 245 F CA -0.255 57.661 58.000 -0.140 0.000 1.028 245 F CB 1.423 40.294 39.000 -0.216 0.000 1.177 245 F HN 0.390 nan 8.300 nan 0.000 0.487 246 Q N 2.809 121.878 119.800 -1.219 0.000 2.320 246 Q HA 0.338 4.678 4.340 -0.000 0.000 0.272 246 Q C -1.522 173.744 176.000 -1.224 0.000 1.023 246 Q CA -0.623 54.535 55.803 -1.075 0.000 0.855 246 Q CB 2.295 30.795 28.738 -0.396 0.000 1.367 246 Q HN 0.670 nan 8.270 nan 0.000 0.406 247 S N 3.648 118.774 115.700 -0.957 0.000 2.531 247 S HA 0.577 5.047 4.470 -0.000 0.000 0.279 247 S C 0.242 174.716 174.600 -0.210 0.000 1.305 247 S CA -0.390 57.505 58.200 -0.508 0.000 1.058 247 S CB -0.329 62.521 63.200 -0.583 0.000 0.899 247 S HN 0.510 nan 8.310 nan 0.000 0.493 248 I N -0.270 120.258 120.570 -0.071 0.000 2.910 248 I HA 0.836 5.006 4.170 -0.000 0.000 0.310 248 I C -0.390 175.803 176.117 0.127 0.000 1.043 248 I CA -0.880 60.402 61.300 -0.029 0.000 1.053 248 I CB 1.686 39.494 38.000 -0.320 0.000 1.242 248 I HN 0.531 nan 8.210 nan 0.000 0.452 249 C N 1.931 121.216 119.300 -0.025 0.000 2.889 249 C HA 0.730 5.190 4.460 -0.000 0.000 0.307 249 C C 1.302 176.207 174.990 -0.142 0.000 1.251 249 C CA -0.107 58.836 59.018 -0.125 0.000 1.593 249 C CB 1.652 29.168 27.740 -0.373 0.000 2.104 249 C HN 1.058 nan 8.230 nan 0.000 0.476 250 G N 1.518 110.236 108.800 -0.135 0.000 3.088 250 G HA2 0.340 4.300 3.960 -0.000 0.000 0.212 250 G HA3 0.340 4.300 3.960 -0.000 0.000 0.212 250 G C 0.248 175.094 174.900 -0.091 0.000 1.173 250 G CA 0.832 45.860 45.100 -0.119 0.000 0.779 250 G HN 1.159 nan 8.290 nan 0.000 0.540 251 S N -1.892 113.757 115.700 -0.086 0.000 2.618 251 S HA 0.431 4.901 4.470 -0.000 0.000 0.277 251 S C 0.526 175.086 174.600 -0.067 0.000 1.138 251 S CA -0.472 57.703 58.200 -0.043 0.000 0.844 251 S CB 2.343 65.607 63.200 0.106 0.000 1.127 251 S HN 0.072 nan 8.310 nan 0.000 0.474 252 E N 1.128 121.292 120.200 -0.060 0.000 2.058 252 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 252 E C 1.793 178.369 176.600 -0.040 0.000 0.997 252 E CA 1.412 57.774 56.400 -0.063 0.000 0.801 252 E CB -0.122 29.534 29.700 -0.074 0.000 0.746 252 E HN 0.685 nan 8.360 nan 0.000 0.450 253 K N -0.435 119.982 120.400 0.028 0.000 2.097 253 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 253 K C 2.083 178.620 176.600 -0.105 0.000 1.049 253 K CA 1.298 57.592 56.287 0.011 0.000 0.933 253 K CB -0.294 32.272 32.500 0.110 0.000 0.717 253 K HN 0.234 nan 8.250 nan 0.000 0.442 254 G N 1.291 110.001 108.800 -0.151 0.000 2.422 254 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 254 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 254 G C 1.468 176.072 174.900 -0.493 0.000 1.146 254 G CA 0.561 45.450 45.100 -0.351 0.000 0.769 254 G HN 0.210 nan 8.290 nan 0.000 0.547 255 L N -0.457 120.600 121.223 -0.277 0.000 2.141 255 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 255 L C 2.853 179.670 176.870 -0.087 0.000 1.094 255 L CA 0.955 55.690 54.840 -0.176 0.000 0.763 255 L CB -0.188 41.810 42.059 -0.102 0.000 0.908 255 L HN 0.144 nan 8.230 nan 0.000 0.437 256 K N -0.056 120.292 120.400 -0.088 0.000 2.211 256 K HA -0.205 4.115 4.320 -0.000 0.000 0.203 256 K C 1.976 178.561 176.600 -0.026 0.000 1.050 256 K CA 0.953 57.219 56.287 -0.036 0.000 0.945 256 K CB 0.063 32.544 32.500 -0.032 0.000 0.732 256 K HN 0.123 nan 8.250 nan 0.000 0.451 257 E N -0.000 120.138 120.200 -0.102 0.000 2.077 257 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 257 E C 1.002 177.684 176.600 0.138 0.000 0.989 257 E CA 1.252 57.613 56.400 -0.064 0.000 0.800 257 E CB 0.010 29.578 29.700 -0.220 0.000 0.746 257 E HN 0.163 nan 8.360 nan 0.000 0.452 258 F N -0.165 119.794 119.950 0.015 0.000 2.780 258 F HA 0.324 4.851 4.527 -0.000 0.000 0.299 258 F C 1.635 177.518 175.800 0.138 0.000 1.146 258 F CA 0.651 58.682 58.000 0.052 0.000 1.428 258 F CB -0.242 38.761 39.000 0.005 0.000 1.115 258 F HN 0.185 nan 8.300 nan 0.000 0.583 259 G N 1.064 110.012 108.800 0.246 0.000 2.225 259 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.264 259 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.264 259 G C -0.301 174.754 174.900 0.258 0.000 1.060 259 G CA 0.176 45.383 45.100 0.179 0.000 0.833 259 G HN 0.177 nan 8.290 nan 0.000 0.498 260 V N -0.006 120.013 119.914 0.175 0.000 2.459 260 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 260 V C 0.241 176.352 176.094 0.028 0.000 1.029 260 V CA -0.720 61.636 62.300 0.092 0.000 0.874 260 V CB 1.789 33.629 31.823 0.029 0.000 0.985 260 V HN 0.452 nan 8.190 nan 0.000 0.438 261 E N 3.012 123.222 120.200 0.017 0.000 2.221 261 E HA 0.369 4.719 4.350 -0.000 0.000 0.268 261 E C 0.083 176.673 176.600 -0.017 0.000 0.933 261 E CA -0.922 55.477 56.400 -0.002 0.000 0.809 261 E CB 1.906 31.613 29.700 0.011 0.000 1.190 261 E HN 0.348 nan 8.360 nan 0.000 0.406 262 L N 1.747 122.965 121.223 -0.009 0.000 2.187 262 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 262 L C 2.063 178.970 176.870 0.062 0.000 1.100 262 L CA 1.819 56.677 54.840 0.030 0.000 0.765 262 L CB -0.884 41.207 42.059 0.053 0.000 0.904 262 L HN 0.793 nan 8.230 nan 0.000 0.437 263 A N -1.429 121.417 122.820 0.042 0.000 2.015 263 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 263 A C 2.286 179.893 177.584 0.038 0.000 1.163 263 A CA 1.541 53.610 52.037 0.053 0.000 0.646 263 A CB -0.411 18.612 19.000 0.038 0.000 0.806 263 A HN 0.404 nan 8.150 nan 0.000 0.448 264 M N -0.616 118.989 119.600 0.008 0.000 2.175 264 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 264 M C 1.900 178.174 176.300 -0.042 0.000 1.063 264 M CA 1.167 56.462 55.300 -0.007 0.000 1.119 264 M CB -0.391 32.202 32.600 -0.012 0.000 1.377 264 M HN 0.357 nan 8.290 nan 0.000 0.415 265 L N -0.490 120.666 121.223 -0.111 0.000 2.109 265 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 265 L C 1.909 178.731 176.870 -0.080 0.000 1.086 265 L CA 0.735 55.428 54.840 -0.246 0.000 0.760 265 L CB -0.812 40.800 42.059 -0.744 0.000 0.910 265 L HN 0.271 nan 8.230 nan 0.000 0.437 266 D N 0.137 120.597 120.400 0.099 0.000 2.144 266 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 266 D C 2.014 178.384 176.300 0.116 0.000 0.984 266 D CA 1.169 55.295 54.000 0.209 0.000 0.834 266 D CB 0.063 40.992 40.800 0.215 0.000 0.955 266 D HN 0.398 nan 8.370 nan 0.000 0.465 267 E N 0.542 120.786 120.200 0.073 0.000 2.106 267 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 267 E C 2.001 178.635 176.600 0.057 0.000 0.984 267 E CA 0.743 57.179 56.400 0.061 0.000 0.806 267 E CB 0.096 29.824 29.700 0.046 0.000 0.750 267 E HN 0.133 nan 8.360 nan 0.000 0.458 268 A N 1.417 124.257 122.820 0.034 0.000 1.902 268 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 268 A C 2.164 179.779 177.584 0.051 0.000 1.181 268 A CA 1.276 53.329 52.037 0.027 0.000 0.623 268 A CB -0.449 18.546 19.000 -0.009 0.000 0.818 268 A HN 0.151 nan 8.150 nan 0.000 0.443 269 R N -0.790 119.754 120.500 0.073 0.000 2.083 269 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 269 R C 2.482 178.826 176.300 0.074 0.000 1.137 269 R CA 1.358 57.509 56.100 0.086 0.000 0.951 269 R CB -0.430 29.948 30.300 0.131 0.000 0.851 269 R HN 0.534 nan 8.270 nan 0.000 0.434 270 A N 0.252 123.119 122.820 0.079 0.000 1.930 270 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 270 A C 2.297 179.939 177.584 0.097 0.000 1.175 270 A CA 1.075 53.155 52.037 0.071 0.000 0.627 270 A CB -0.356 18.686 19.000 0.070 0.000 0.815 270 A HN 0.129 nan 8.150 nan 0.000 0.443 271 V N -0.087 119.908 119.914 0.135 0.000 2.358 271 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 271 V C 2.796 179.035 176.094 0.242 0.000 1.047 271 V CA 1.880 64.328 62.300 0.245 0.000 1.035 271 V CB -1.274 30.643 31.823 0.157 0.000 0.658 271 V HN 0.606 nan 8.190 nan 0.000 0.452 272 G N -0.376 108.499 108.800 0.124 0.000 2.418 272 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 272 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 272 G C 1.740 176.673 174.900 0.055 0.000 1.158 272 G CA 1.021 46.172 45.100 0.084 0.000 0.771 272 G HN 0.605 nan 8.290 nan 0.000 0.545 273 A N 0.296 123.136 122.820 0.035 0.000 1.969 273 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 273 A C 2.132 179.681 177.584 -0.058 0.000 1.169 273 A CA 1.906 53.938 52.037 -0.008 0.000 0.635 273 A CB -0.290 18.706 19.000 -0.006 0.000 0.810 273 A HN 0.473 nan 8.150 nan 0.000 0.445 274 E N -2.106 118.042 120.200 -0.086 0.000 2.170 274 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 274 E C 0.960 177.283 176.600 -0.462 0.000 0.981 274 E CA 0.833 57.038 56.400 -0.325 0.000 0.830 274 E CB 0.031 29.450 29.700 -0.470 0.000 0.775 274 E HN 0.628 nan 8.360 nan 0.000 0.470 275 F N -0.226 119.705 119.950 -0.032 0.000 2.747 275 F HA 0.251 4.778 4.527 -0.000 0.000 0.305 275 F C 0.289 176.053 175.800 -0.060 0.000 1.065 275 F CA -0.603 57.370 58.000 -0.044 0.000 1.230 275 F CB 0.258 39.232 39.000 -0.042 0.000 1.027 275 F HN -0.221 nan 8.300 nan 0.000 0.607 276 N N 1.326 120.093 118.700 0.112 0.000 2.529 276 N HA 0.177 4.917 4.740 -0.000 0.000 0.278 276 N C -0.027 175.478 175.510 -0.009 0.000 1.146 276 N CA -0.154 52.918 53.050 0.036 0.000 0.980 276 N CB 0.466 38.967 38.487 0.023 0.000 1.124 276 N HN 0.025 nan 8.380 nan 0.000 0.458 277 R N 2.176 122.657 120.500 -0.032 0.000 4.164 277 R HA 0.249 4.589 4.340 -0.000 0.000 0.195 277 R C -0.462 175.821 176.300 -0.029 0.000 1.712 277 R CA -0.034 56.047 56.100 -0.032 0.000 1.457 277 R CB -0.425 29.849 30.300 -0.043 0.000 1.387 277 R HN 0.379 nan 8.270 nan 0.000 0.785 278 I N 0.926 121.466 120.570 -0.050 0.000 2.447 278 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 278 I C 1.063 177.133 176.117 -0.078 0.000 1.023 278 I CA -0.536 60.710 61.300 -0.089 0.000 1.083 278 I CB 1.593 39.525 38.000 -0.115 0.000 1.245 278 I HN 0.293 nan 8.210 nan 0.000 0.434 279 A N 5.325 128.095 122.820 -0.083 0.000 1.929 279 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 279 A C 1.356 178.904 177.584 -0.059 0.000 1.176 279 A CA 1.222 53.224 52.037 -0.060 0.000 0.628 279 A CB -0.405 18.566 19.000 -0.049 0.000 0.816 279 A HN 0.743 nan 8.150 nan 0.000 0.444 280 G N -1.482 107.267 108.800 -0.085 0.000 2.508 280 G HA2 0.353 4.313 3.960 -0.000 0.000 0.278 280 G HA3 0.353 4.313 3.960 -0.000 0.000 0.278 280 G C 0.312 175.181 174.900 -0.051 0.000 1.389 280 G CA 0.257 45.319 45.100 -0.063 0.000 1.050 280 G HN 0.215 nan 8.290 nan 0.000 0.522 281 E N -1.268 118.919 120.200 -0.023 0.000 2.481 281 E HA 0.132 4.482 4.350 -0.000 0.000 0.198 281 E C -0.210 176.394 176.600 0.007 0.000 1.027 281 E CA -0.163 56.233 56.400 -0.007 0.000 0.900 281 E CB 0.045 29.749 29.700 0.007 0.000 0.993 281 E HN 0.467 nan 8.360 nan 0.000 0.482 282 N N -1.031 117.673 118.700 0.006 0.000 2.372 282 N HA 0.231 4.971 4.740 -0.000 0.000 0.285 282 N C -0.440 175.057 175.510 -0.021 0.000 1.008 282 N CA -0.411 52.671 53.050 0.054 0.000 0.880 282 N CB 1.704 40.309 38.487 0.196 0.000 1.239 282 N HN 0.138 nan 8.380 nan 0.000 0.484 283 C N 0.061 119.362 119.300 0.001 0.000 3.911 283 C HA 0.433 4.893 4.460 -0.000 0.000 0.318 283 C C -0.005 174.981 174.990 -0.007 0.000 1.643 283 C CA -0.638 58.358 59.018 -0.037 0.000 1.845 283 C CB -1.132 26.583 27.740 -0.041 0.000 2.981 283 C HN 0.513 nan 8.230 nan 0.000 0.656 284 L N 1.492 122.699 121.223 -0.026 0.000 2.399 284 L HA 0.561 4.901 4.340 -0.000 0.000 0.265 284 L C -0.599 176.164 176.870 -0.178 0.000 1.089 284 L CA -0.439 54.298 54.840 -0.172 0.000 0.802 284 L CB 1.127 42.991 42.059 -0.324 0.000 1.180 284 L HN 0.266 nan 8.230 nan 0.000 0.454 285 Y N 2.260 122.265 120.300 -0.493 0.000 2.361 285 Y HA 0.532 5.082 4.550 -0.000 0.000 0.328 285 Y C -1.571 174.109 175.900 -0.366 0.000 1.044 285 Y CA -1.812 56.130 58.100 -0.264 0.000 1.085 285 Y CB 1.161 39.659 38.460 0.064 0.000 1.194 285 Y HN 0.226 nan 8.280 nan 0.000 0.438 286 F N 3.310 123.412 119.950 0.253 0.000 2.546 286 F HA 0.627 5.154 4.527 -0.000 0.000 0.320 286 F C -0.021 175.812 175.800 0.055 0.000 1.076 286 F CA -1.132 56.819 58.000 -0.082 0.000 0.928 286 F CB 1.990 40.980 39.000 -0.017 0.000 1.189 286 F HN 0.381 nan 8.300 nan 0.000 0.465 287 E N 0.229 120.534 120.200 0.176 0.000 2.256 287 E HA 0.648 4.998 4.350 -0.000 0.000 0.267 287 E C -0.705 175.969 176.600 0.124 0.000 0.892 287 E CA -0.682 55.841 56.400 0.205 0.000 0.775 287 E CB 2.683 32.502 29.700 0.198 0.000 1.207 287 E HN 0.757 nan 8.360 nan 0.000 0.420 288 T N -1.604 113.036 114.554 0.143 0.000 2.654 288 T HA 0.893 5.243 4.350 -0.000 0.000 0.289 288 T C -0.116 174.648 174.700 0.107 0.000 1.062 288 T CA -0.568 61.610 62.100 0.130 0.000 1.041 288 T CB 1.972 70.968 68.868 0.214 0.000 1.417 288 T HN 0.690 nan 8.240 nan 0.000 0.510 289 G N 0.059 108.914 108.800 0.092 0.000 2.351 289 G HA2 0.354 4.314 3.960 -0.000 0.000 0.296 289 G HA3 0.354 4.314 3.960 -0.000 0.000 0.296 289 G C -1.553 173.374 174.900 0.046 0.000 1.685 289 G CA -1.028 44.129 45.100 0.094 0.000 0.936 289 G HN 0.840 nan 8.290 nan 0.000 0.714 290 Q N -0.131 119.701 119.800 0.053 0.000 2.337 290 Q HA 0.433 4.773 4.340 -0.000 0.000 0.270 290 Q C 1.372 177.324 176.000 -0.080 0.000 1.002 290 Q CA 1.347 57.151 55.803 0.001 0.000 0.888 290 Q CB 1.240 30.009 28.738 0.051 0.000 1.222 290 Q HN 2.086 nan 8.270 nan 0.000 0.400 291 G N 0.832 109.481 108.800 -0.250 0.000 2.259 291 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 291 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 291 G C 1.045 175.511 174.900 -0.723 0.000 1.001 291 G CA 0.393 45.027 45.100 -0.776 0.000 0.627 291 G HN 0.693 nan 8.290 nan 0.000 0.501 292 S N 1.024 116.548 115.700 -0.294 0.000 2.368 292 S HA 0.268 4.738 4.470 -0.000 0.000 0.225 292 S C 2.601 177.100 174.600 -0.168 0.000 1.030 292 S CA 1.980 60.108 58.200 -0.120 0.000 0.999 292 S CB -0.526 62.718 63.200 0.072 0.000 0.844 292 S HN 1.770 nan 8.310 nan 0.000 0.459 293 A N 1.821 124.527 122.820 -0.189 0.000 1.898 293 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 293 A C 2.247 179.720 177.584 -0.185 0.000 1.181 293 A CA 1.503 53.429 52.037 -0.185 0.000 0.620 293 A CB -0.922 17.997 19.000 -0.136 0.000 0.819 293 A HN 0.547 nan 8.150 nan 0.000 0.442 294 L N -0.125 120.978 121.223 -0.199 0.000 2.131 294 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 294 L C 2.514 179.335 176.870 -0.082 0.000 1.092 294 L CA 2.428 57.183 54.840 -0.141 0.000 0.759 294 L CB -0.637 41.353 42.059 -0.114 0.000 0.903 294 L HN 0.346 nan 8.230 nan 0.000 0.435 295 S N -0.820 114.807 115.700 -0.123 0.000 2.402 295 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 295 S C 1.957 176.554 174.600 -0.005 0.000 1.021 295 S CA 0.932 59.153 58.200 0.035 0.000 0.974 295 S CB -0.330 62.915 63.200 0.075 0.000 0.800 295 S HN 0.608 nan 8.310 nan 0.000 0.484 296 A N -0.174 122.593 122.820 -0.088 0.000 2.238 296 A HA 0.490 4.810 4.320 -0.000 0.000 0.208 296 A C 1.572 179.070 177.584 -0.144 0.000 1.177 296 A CA 0.781 52.745 52.037 -0.121 0.000 0.804 296 A CB -1.083 17.785 19.000 -0.220 0.000 0.823 296 A HN 1.344 nan 8.150 nan 0.000 0.482 297 G N -1.842 106.869 108.800 -0.149 0.000 2.221 297 G HA2 0.033 3.993 3.960 -0.000 0.000 0.265 297 G HA3 0.033 3.993 3.960 -0.000 0.000 0.265 297 G C 0.535 175.206 174.900 -0.381 0.000 1.041 297 G CA 0.367 45.343 45.100 -0.206 0.000 0.807 297 G HN 1.633 nan 8.290 nan 0.000 0.502 298 A N -0.182 122.414 122.820 -0.374 0.000 2.616 298 A HA 0.477 4.797 4.320 -0.000 0.000 0.294 298 A C 1.541 178.942 177.584 -0.304 0.000 1.091 298 A CA 0.759 52.508 52.037 -0.480 0.000 0.971 298 A CB -0.038 18.829 19.000 -0.221 0.000 1.222 298 A HN 0.683 nan 8.150 nan 0.000 0.521 299 N N -0.463 118.065 118.700 -0.286 0.000 2.392 299 N HA -0.016 4.724 4.740 -0.000 0.000 0.177 299 N C 0.091 175.656 175.510 0.093 0.000 1.066 299 N CA 0.235 53.252 53.050 -0.055 0.000 0.895 299 N CB -0.532 37.914 38.487 -0.068 0.000 0.988 299 N HN 0.267 nan 8.380 nan 0.000 0.457 300 F N 0.979 120.906 119.950 -0.038 0.000 3.067 300 F HA -0.152 4.375 4.527 -0.000 0.000 0.279 300 F C 1.486 177.277 175.800 -0.016 0.000 0.945 300 F CA 0.772 58.756 58.000 -0.028 0.000 0.948 300 F CB -1.843 37.137 39.000 -0.034 0.000 0.898 300 F HN 0.395 nan 8.300 nan 0.000 0.746 301 G N -1.362 107.485 108.800 0.079 0.000 2.162 301 G HA2 0.021 3.981 3.960 -0.000 0.000 0.260 301 G HA3 0.021 3.981 3.960 -0.000 0.000 0.260 301 G C 0.258 175.195 174.900 0.061 0.000 0.976 301 G CA 0.032 45.171 45.100 0.065 0.000 0.655 301 G HN 1.606 nan 8.290 nan 0.000 0.533 302 A N 0.546 123.405 122.820 0.065 0.000 2.303 302 A HA 0.627 4.947 4.320 -0.000 0.000 0.317 302 A C 0.548 178.147 177.584 0.026 0.000 1.149 302 A CA 0.196 52.260 52.037 0.045 0.000 0.822 302 A CB 0.558 19.587 19.000 0.048 0.000 1.131 302 A HN 0.684 nan 8.150 nan 0.000 0.493 303 D N 1.246 121.659 120.400 0.021 0.000 2.360 303 D HA -0.057 4.583 4.640 -0.000 0.000 0.242 303 D C 0.807 177.109 176.300 0.003 0.000 1.184 303 D CA 0.096 54.107 54.000 0.018 0.000 0.930 303 D CB 0.663 41.476 40.800 0.023 0.000 1.161 303 D HN 0.710 nan 8.370 nan 0.000 0.447 304 Q N 0.061 119.862 119.800 0.002 0.000 2.297 304 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 304 Q C 1.784 177.774 176.000 -0.017 0.000 0.962 304 Q CA 0.698 56.487 55.803 -0.022 0.000 0.879 304 Q CB -0.171 28.553 28.738 -0.023 0.000 0.947 304 Q HN 0.364 nan 8.270 nan 0.000 0.462 305 V N 1.711 121.630 119.914 0.009 0.000 2.323 305 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 305 V C 2.189 178.281 176.094 -0.003 0.000 1.041 305 V CA 2.183 64.496 62.300 0.022 0.000 1.025 305 V CB -0.769 31.083 31.823 0.048 0.000 0.656 305 V HN 0.462 nan 8.190 nan 0.000 0.451 306 T N -0.063 114.488 114.554 -0.004 0.000 2.746 306 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 306 T C 1.969 176.638 174.700 -0.052 0.000 1.039 306 T CA 1.412 63.503 62.100 -0.015 0.000 1.142 306 T CB -0.285 68.581 68.868 -0.004 0.000 0.866 306 T HN 0.166 nan 8.240 nan 0.000 0.444 307 M N 1.081 120.647 119.600 -0.057 0.000 2.159 307 M HA 0.001 4.481 4.480 -0.000 0.000 0.263 307 M C 2.322 178.530 176.300 -0.153 0.000 1.063 307 M CA 1.311 56.560 55.300 -0.084 0.000 1.110 307 M CB -1.125 31.433 32.600 -0.070 0.000 1.374 307 M HN 0.228 nan 8.290 nan 0.000 0.411 308 E N 0.562 120.661 120.200 -0.169 0.000 2.106 308 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 308 E C 1.913 178.139 176.600 -0.623 0.000 0.984 308 E CA 1.629 57.850 56.400 -0.299 0.000 0.806 308 E CB -0.144 29.460 29.700 -0.161 0.000 0.750 308 E HN 0.375 nan 8.360 nan 0.000 0.458 309 A N 0.596 123.192 122.820 -0.374 0.000 1.969 309 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 309 A C 2.156 179.583 177.584 -0.262 0.000 1.169 309 A CA 1.352 53.202 52.037 -0.312 0.000 0.635 309 A CB -0.409 18.574 19.000 -0.028 0.000 0.810 309 A HN 0.194 nan 8.150 nan 0.000 0.445 310 R N -0.211 120.166 120.500 -0.206 0.000 2.120 310 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 310 R C 1.742 177.946 176.300 -0.160 0.000 1.123 310 R CA 1.138 57.154 56.100 -0.140 0.000 0.975 310 R CB -0.292 29.942 30.300 -0.110 0.000 0.866 310 R HN 0.502 nan 8.270 nan 0.000 0.446 311 N N 0.106 118.644 118.700 -0.270 0.000 2.104 311 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 311 N C 1.488 176.972 175.510 -0.044 0.000 1.024 311 N CA 1.452 54.373 53.050 -0.215 0.000 0.853 311 N CB -0.223 38.089 38.487 -0.291 0.000 1.008 311 N HN 0.256 nan 8.380 nan 0.000 0.424 312 Y N 0.431 120.739 120.300 0.014 0.000 2.314 312 Y HA 0.101 4.651 4.550 -0.000 0.000 0.293 312 Y C 2.586 178.503 175.900 0.028 0.000 1.129 312 Y CA 0.395 58.516 58.100 0.034 0.000 1.201 312 Y CB -1.179 37.296 38.460 0.025 0.000 0.999 312 Y HN 0.010 nan 8.280 nan 0.000 0.541 313 G N 0.144 109.015 108.800 0.118 0.000 2.418 313 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 313 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 313 G C 1.712 176.641 174.900 0.049 0.000 1.158 313 G CA 0.992 46.128 45.100 0.059 0.000 0.771 313 G HN 0.370 nan 8.290 nan 0.000 0.545 314 L N 1.319 122.556 121.223 0.024 0.000 2.027 314 L HA 0.247 4.587 4.340 -0.000 0.000 0.206 314 L C 3.008 179.962 176.870 0.139 0.000 1.074 314 L CA 2.146 57.002 54.840 0.027 0.000 0.745 314 L CB -0.792 41.237 42.059 -0.051 0.000 0.898 314 L HN 0.209 nan 8.230 nan 0.000 0.433 315 A N -0.193 122.703 122.820 0.128 0.000 1.902 315 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 315 A C 2.430 180.238 177.584 0.374 0.000 1.181 315 A CA 1.780 53.985 52.037 0.279 0.000 0.623 315 A CB -0.693 18.528 19.000 0.367 0.000 0.818 315 A HN 0.490 nan 8.150 nan 0.000 0.443 316 R N -0.278 120.364 120.500 0.236 0.000 2.119 316 R HA -0.242 4.097 4.340 -0.000 0.000 0.246 316 R C 1.947 178.319 176.300 0.120 0.000 1.146 316 R CA 2.432 58.629 56.100 0.161 0.000 0.962 316 R CB -1.167 29.195 30.300 0.103 0.000 0.863 316 R HN 0.749 nan 8.270 nan 0.000 0.442 317 H N -1.411 117.640 119.070 -0.031 0.000 2.422 317 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 317 H C 0.643 175.782 175.328 -0.315 0.000 1.098 317 H CA 2.171 58.073 56.048 -0.243 0.000 1.315 317 H CB -0.079 29.407 29.762 -0.459 0.000 1.382 317 H HN 0.425 nan 8.280 nan 0.000 0.523 318 Y N -0.544 119.846 120.300 0.150 0.000 2.458 318 Y HA 0.125 4.674 4.550 -0.000 0.000 0.256 318 Y C 0.542 176.509 175.900 0.111 0.000 1.159 318 Y CA 0.168 58.353 58.100 0.142 0.000 1.261 318 Y CB 0.342 39.014 38.460 0.353 0.000 1.119 318 Y HN 0.123 nan 8.280 nan 0.000 0.524 319 D N 1.337 121.847 120.400 0.183 0.000 2.740 319 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 319 D C -2.592 173.784 176.300 0.127 0.000 1.194 319 D CA -0.014 54.058 54.000 0.120 0.000 0.673 319 D CB -0.008 40.823 40.800 0.052 0.000 0.995 319 D HN 0.176 nan 8.370 nan 0.000 0.411 320 P HA 0.052 nan 4.420 nan 0.000 0.276 320 P C 0.849 178.194 177.300 0.075 0.000 1.252 320 P CA -0.590 62.536 63.100 0.042 0.000 0.802 320 P CB 0.448 32.092 31.700 -0.094 0.000 1.035 321 F N 1.897 121.792 119.950 -0.092 0.000 2.146 321 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 321 F C 0.911 176.631 175.800 -0.134 0.000 1.096 321 F CA 1.105 59.036 58.000 -0.114 0.000 1.275 321 F CB -0.083 38.823 39.000 -0.156 0.000 1.008 321 F HN 0.246 nan 8.300 nan 0.000 0.480 322 I N -1.779 118.631 120.570 -0.266 0.000 2.827 322 I HA 0.596 4.766 4.170 -0.000 0.000 0.298 322 I C -1.630 174.558 176.117 0.119 0.000 1.235 322 I CA -1.159 59.959 61.300 -0.304 0.000 1.021 322 I CB 2.236 39.757 38.000 -0.798 0.000 1.259 322 I HN -0.357 nan 8.210 nan 0.000 0.427 323 V N 3.797 123.872 119.914 0.268 0.000 2.760 323 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 323 V C -0.981 175.321 176.094 0.346 0.000 1.077 323 V CA -0.472 62.061 62.300 0.387 0.000 0.910 323 V CB 2.052 34.054 31.823 0.298 0.000 1.008 323 V HN 0.984 nan 8.190 nan 0.000 0.424 324 N N 0.794 119.708 118.700 0.356 0.000 2.260 324 N HA 0.292 5.032 4.740 -0.000 0.000 0.293 324 N C -0.703 174.904 175.510 0.162 0.000 1.058 324 N CA -0.423 52.697 53.050 0.117 0.000 0.824 324 N CB 2.320 40.732 38.487 -0.126 0.000 1.551 324 N HN 0.521 nan 8.380 nan 0.000 0.475 325 T N 0.284 114.918 114.554 0.134 0.000 2.930 325 T HA 0.187 4.537 4.350 -0.000 0.000 0.306 325 T C -0.181 174.581 174.700 0.104 0.000 1.045 325 T CA -0.222 61.974 62.100 0.161 0.000 1.134 325 T CB 0.128 69.114 68.868 0.197 0.000 0.961 325 T HN 0.335 nan 8.240 nan 0.000 0.545 326 V N 7.466 127.437 119.914 0.095 0.000 2.240 326 V HA 0.242 4.362 4.120 -0.000 0.000 0.265 326 V C 1.363 177.559 176.094 0.168 0.000 1.073 326 V CA -0.455 61.900 62.300 0.091 0.000 0.857 326 V CB 0.328 32.105 31.823 -0.077 0.000 1.114 326 V HN 0.864 nan 8.190 nan 0.000 0.469 327 V N 4.422 124.442 119.914 0.175 0.000 2.295 327 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 327 V C 1.814 178.026 176.094 0.195 0.000 1.049 327 V CA 2.668 65.072 62.300 0.173 0.000 1.024 327 V CB -0.025 31.888 31.823 0.150 0.000 0.648 327 V HN 0.849 nan 8.190 nan 0.000 0.447 328 G N -2.146 106.789 108.800 0.225 0.000 4.098 328 G HA2 0.099 4.059 3.960 -0.000 0.000 0.300 328 G HA3 0.099 4.059 3.960 -0.000 0.000 0.300 328 G C 0.613 175.642 174.900 0.215 0.000 1.187 328 G CA -0.007 45.219 45.100 0.210 0.000 0.964 328 G HN 0.478 nan 8.290 nan 0.000 0.559 329 F N 0.404 120.394 119.950 0.066 0.000 2.259 329 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 329 F C 2.016 177.814 175.800 -0.003 0.000 1.088 329 F CA 1.240 59.209 58.000 -0.051 0.000 1.358 329 F CB 0.277 39.195 39.000 -0.137 0.000 1.040 329 F HN 0.197 nan 8.300 nan 0.000 0.505 330 I N -0.912 119.753 120.570 0.159 0.000 2.405 330 I HA 0.271 4.441 4.170 -0.000 0.000 0.236 330 I C 1.191 177.367 176.117 0.097 0.000 1.071 330 I CA 0.718 62.117 61.300 0.164 0.000 1.398 330 I CB -0.627 37.600 38.000 0.378 0.000 1.162 330 I HN 0.130 nan 8.210 nan 0.000 0.432 331 G N -0.536 108.287 108.800 0.038 0.000 2.320 331 G HA2 0.156 4.116 3.960 -0.000 0.000 0.296 331 G HA3 0.156 4.116 3.960 -0.000 0.000 0.296 331 G C -2.569 172.193 174.900 -0.231 0.000 1.306 331 G CA -0.292 44.657 45.100 -0.251 0.000 0.836 331 G HN -0.157 nan 8.290 nan 0.000 0.517 332 P HA -0.041 nan 4.420 nan 0.000 0.225 332 P C 1.361 178.644 177.300 -0.028 0.000 1.148 332 P CA 1.420 64.406 63.100 -0.190 0.000 0.779 332 P CB 0.170 31.686 31.700 -0.306 0.000 0.780 333 E N 0.015 120.098 120.200 -0.196 0.000 2.204 333 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 333 E C 1.270 177.680 176.600 -0.316 0.000 0.989 333 E CA 1.210 57.433 56.400 -0.296 0.000 0.824 333 E CB -0.970 28.438 29.700 -0.487 0.000 0.756 333 E HN 0.403 nan 8.360 nan 0.000 0.477 334 Y N 0.299 120.639 120.300 0.066 0.000 2.559 334 Y HA 0.363 4.913 4.550 -0.000 0.000 0.279 334 Y C 1.124 177.070 175.900 0.076 0.000 1.117 334 Y CA -0.348 57.792 58.100 0.067 0.000 1.263 334 Y CB 0.871 39.370 38.460 0.065 0.000 1.230 334 Y HN -0.184 nan 8.280 nan 0.000 0.528 335 L N -0.373 120.967 121.223 0.195 0.000 2.446 335 L HA 0.213 4.553 4.340 -0.000 0.000 0.268 335 L C -0.278 176.660 176.870 0.113 0.000 0.975 335 L CA -0.594 54.338 54.840 0.154 0.000 0.848 335 L CB 1.453 43.599 42.059 0.145 0.000 1.225 335 L HN 0.109 nan 8.230 nan 0.000 0.410 336 Y N 3.462 123.767 120.300 0.009 0.000 2.206 336 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 336 Y C 1.051 176.940 175.900 -0.019 0.000 1.123 336 Y CA 1.291 59.379 58.100 -0.020 0.000 1.142 336 Y CB 0.535 38.985 38.460 -0.016 0.000 1.006 336 Y HN 0.818 nan 8.280 nan 0.000 0.518 337 N N -1.867 116.881 118.700 0.081 0.000 3.229 337 N HA 0.156 4.896 4.740 -0.000 0.000 0.315 337 N C -0.013 175.503 175.510 0.010 0.000 1.520 337 N CA -0.052 53.002 53.050 0.007 0.000 0.769 337 N CB 0.005 38.571 38.487 0.132 0.000 1.766 337 N HN -0.158 nan 8.380 nan 0.000 0.618 338 D N 0.015 120.405 120.400 -0.017 0.000 2.127 338 D HA -0.187 4.453 4.640 -0.000 0.000 0.190 338 D C 1.660 177.971 176.300 0.019 0.000 1.000 338 D CA 1.905 55.894 54.000 -0.019 0.000 0.839 338 D CB -0.065 40.714 40.800 -0.035 0.000 0.955 338 D HN 0.556 nan 8.370 nan 0.000 0.446 339 R N 0.191 120.710 120.500 0.032 0.000 2.096 339 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 339 R C 2.216 178.548 176.300 0.054 0.000 1.139 339 R CA 1.733 57.858 56.100 0.040 0.000 0.952 339 R CB -0.078 30.248 30.300 0.043 0.000 0.854 339 R HN 0.333 nan 8.270 nan 0.000 0.436 340 Q N -0.353 119.489 119.800 0.071 0.000 2.123 340 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 340 Q C 2.181 178.232 176.000 0.086 0.000 0.966 340 Q CA 1.269 57.122 55.803 0.083 0.000 0.845 340 Q CB 0.057 28.859 28.738 0.107 0.000 0.907 340 Q HN 0.417 nan 8.270 nan 0.000 0.439 341 I N 0.399 121.016 120.570 0.080 0.000 2.252 341 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 341 I C 2.094 178.262 176.117 0.085 0.000 1.102 341 I CA 1.087 62.440 61.300 0.089 0.000 1.385 341 I CB -0.163 37.889 38.000 0.086 0.000 1.064 341 I HN 0.185 nan 8.210 nan 0.000 0.414 342 I N 0.361 120.970 120.570 0.066 0.000 2.127 342 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 342 I C 2.772 178.931 176.117 0.071 0.000 1.075 342 I CA 1.324 62.661 61.300 0.061 0.000 1.334 342 I CB -0.331 37.694 38.000 0.042 0.000 1.040 342 I HN 0.172 nan 8.210 nan 0.000 0.405 343 R N 1.535 122.075 120.500 0.066 0.000 2.083 343 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 343 R C 2.183 178.536 176.300 0.088 0.000 1.137 343 R CA 2.059 58.199 56.100 0.067 0.000 0.951 343 R CB -0.824 29.510 30.300 0.057 0.000 0.851 343 R HN 0.377 nan 8.270 nan 0.000 0.434 344 A N -0.427 122.452 122.820 0.098 0.000 1.883 344 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 344 A C 2.442 180.110 177.584 0.140 0.000 1.186 344 A CA 1.780 53.888 52.037 0.119 0.000 0.624 344 A CB -1.508 17.565 19.000 0.121 0.000 0.822 344 A HN 0.556 nan 8.150 nan 0.000 0.444 345 G N -0.206 108.672 108.800 0.129 0.000 2.440 345 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 345 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 345 G C 1.540 176.537 174.900 0.162 0.000 1.154 345 G CA 1.099 46.281 45.100 0.135 0.000 0.767 345 G HN 0.449 nan 8.290 nan 0.000 0.552 346 L N -0.160 121.151 121.223 0.147 0.000 2.093 346 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 346 L C 2.830 179.830 176.870 0.216 0.000 1.085 346 L CA 1.064 56.008 54.840 0.173 0.000 0.755 346 L CB -0.445 41.683 42.059 0.115 0.000 0.904 346 L HN 0.263 nan 8.230 nan 0.000 0.435 347 E N 0.286 120.596 120.200 0.183 0.000 2.031 347 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 347 E C 1.817 178.594 176.600 0.295 0.000 0.994 347 E CA 1.421 57.952 56.400 0.218 0.000 0.800 347 E CB -0.029 29.769 29.700 0.164 0.000 0.752 347 E HN 0.413 nan 8.360 nan 0.000 0.447 348 D N -0.246 120.319 120.400 0.274 0.000 2.104 348 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 348 D C 1.812 178.236 176.300 0.206 0.000 0.994 348 D CA 1.143 55.345 54.000 0.337 0.000 0.830 348 D CB -0.486 40.497 40.800 0.306 0.000 0.959 348 D HN 0.294 nan 8.370 nan 0.000 0.452 349 H N -0.683 118.447 119.070 0.099 0.000 2.353 349 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 349 H C 2.164 177.518 175.328 0.044 0.000 1.090 349 H CA 1.118 57.178 56.048 0.021 0.000 1.327 349 H CB -0.307 29.483 29.762 0.047 0.000 1.383 349 H HN 0.142 nan 8.280 nan 0.000 0.508 350 F N 1.314 121.202 119.950 -0.103 0.000 2.102 350 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 350 F C 2.632 178.373 175.800 -0.099 0.000 1.105 350 F CA 1.620 59.544 58.000 -0.126 0.000 1.239 350 F CB -0.388 38.619 39.000 0.011 0.000 0.991 350 F HN 0.074 nan 8.300 nan 0.000 0.474 351 M N 0.103 119.719 119.600 0.027 0.000 2.159 351 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 351 M C 2.484 178.693 176.300 -0.151 0.000 1.063 351 M CA 1.657 56.966 55.300 0.016 0.000 1.110 351 M CB -1.264 31.560 32.600 0.374 0.000 1.374 351 M HN 0.375 nan 8.290 nan 0.000 0.411 352 G N 0.576 109.095 108.800 -0.468 0.000 2.418 352 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 352 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 352 G C 1.698 176.358 174.900 -0.399 0.000 1.158 352 G CA 0.718 45.384 45.100 -0.724 0.000 0.771 352 G HN 0.245 nan 8.290 nan 0.000 0.545 353 K N -0.141 119.998 120.400 -0.434 0.000 2.155 353 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 353 K C 2.337 178.749 176.600 -0.313 0.000 1.052 353 K CA 0.368 56.439 56.287 -0.359 0.000 0.948 353 K CB -0.548 31.692 32.500 -0.433 0.000 0.728 353 K HN 0.346 nan 8.250 nan 0.000 0.448 354 L N 1.293 122.262 121.223 -0.423 0.000 2.141 354 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 354 L C 1.690 178.461 176.870 -0.166 0.000 1.094 354 L CA 1.566 56.201 54.840 -0.342 0.000 0.763 354 L CB -0.374 41.375 42.059 -0.517 0.000 0.908 354 L HN -0.042 nan 8.230 nan 0.000 0.437 355 S N -0.113 115.510 115.700 -0.128 0.000 2.522 355 S HA 0.213 4.683 4.470 -0.000 0.000 0.227 355 S C 1.322 175.901 174.600 -0.035 0.000 0.986 355 S CA 0.626 58.805 58.200 -0.035 0.000 0.929 355 S CB -0.354 62.880 63.200 0.058 0.000 0.769 355 S HN 0.743 nan 8.310 nan 0.000 0.529 356 G N 2.137 110.892 108.800 -0.077 0.000 2.171 356 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.238 356 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.238 356 G C 0.002 174.884 174.900 -0.030 0.000 1.039 356 G CA 0.302 45.371 45.100 -0.051 0.000 0.759 356 G HN 0.660 nan 8.290 nan 0.000 0.501 357 I N -2.696 117.843 120.570 -0.051 0.000 2.707 357 I HA 0.828 4.998 4.170 -0.000 0.000 0.309 357 I C 0.637 176.724 176.117 -0.050 0.000 1.001 357 I CA -0.926 60.362 61.300 -0.020 0.000 1.129 357 I CB 2.119 40.136 38.000 0.028 0.000 1.308 357 I HN 0.054 nan 8.210 nan 0.000 0.466 358 S N 4.532 120.214 115.700 -0.030 0.000 3.517 358 S HA 0.257 4.727 4.470 -0.000 0.000 0.284 358 S C -0.165 174.441 174.600 0.010 0.000 1.260 358 S CA -0.518 57.648 58.200 -0.057 0.000 0.975 358 S CB -0.810 62.293 63.200 -0.162 0.000 1.540 358 S HN 0.503 nan 8.310 nan 0.000 0.506 359 M N 5.138 124.744 119.600 0.011 0.000 2.113 359 M HA 0.619 5.099 4.480 -0.000 0.000 0.352 359 M C 0.289 176.645 176.300 0.094 0.000 1.170 359 M CA -0.088 55.230 55.300 0.029 0.000 1.053 359 M CB 0.831 33.374 32.600 -0.095 0.000 1.601 359 M HN 0.525 nan 8.290 nan 0.000 0.459 360 G N 2.364 111.115 108.800 -0.083 0.000 3.108 360 G HA2 0.739 4.699 3.960 -0.000 0.000 0.268 360 G HA3 0.739 4.699 3.960 -0.000 0.000 0.268 360 G C -1.741 172.944 174.900 -0.358 0.000 1.361 360 G CA -0.597 44.217 45.100 -0.476 0.000 1.047 360 G HN 0.833 nan 8.290 nan 0.000 0.540 361 C N 0.289 119.336 119.300 -0.422 0.000 2.752 361 C HA 0.535 4.995 4.460 -0.000 0.000 0.360 361 C C -1.334 173.568 174.990 -0.145 0.000 1.081 361 C CA -0.933 57.976 59.018 -0.181 0.000 1.272 361 C CB 1.017 28.716 27.740 -0.070 0.000 1.754 361 C HN 0.721 nan 8.230 nan 0.000 0.483 362 D N 4.640 125.014 120.400 -0.043 0.000 2.402 362 D HA 0.213 4.853 4.640 -0.000 0.000 0.235 362 D C 0.182 176.547 176.300 0.108 0.000 1.226 362 D CA -0.013 54.017 54.000 0.051 0.000 0.918 362 D CB 0.105 40.980 40.800 0.124 0.000 1.043 362 D HN 0.685 nan 8.370 nan 0.000 0.506 363 C N 5.203 124.555 119.300 0.085 0.000 2.610 363 C HA 0.353 4.813 4.460 -0.000 0.000 0.382 363 C C 0.953 176.035 174.990 0.154 0.000 1.287 363 C CA -0.904 58.181 59.018 0.112 0.000 1.640 363 C CB -2.180 25.612 27.740 0.087 0.000 2.335 363 C HN 0.707 nan 8.230 nan 0.000 0.577 364 C N 3.840 123.271 119.300 0.218 0.000 3.291 364 C HA 1.004 5.464 4.460 -0.000 0.000 0.316 364 C C -1.067 174.123 174.990 0.334 0.000 1.391 364 C CA -1.024 58.149 59.018 0.258 0.000 1.394 364 C CB 1.133 29.122 27.740 0.416 0.000 1.744 364 C HN 0.883 nan 8.230 nan 0.000 0.461 365 Y N -0.949 119.440 120.300 0.149 0.000 2.656 365 Y HA 0.803 5.353 4.550 -0.000 0.000 0.334 365 Y C -0.337 175.620 175.900 0.095 0.000 1.179 365 Y CA -0.266 57.884 58.100 0.084 0.000 1.050 365 Y CB 0.729 39.197 38.460 0.014 0.000 1.308 365 Y HN 1.067 nan 8.280 nan 0.000 0.456 366 T N -1.663 112.942 114.554 0.086 0.000 2.952 366 T HA 0.355 4.705 4.350 -0.000 0.000 0.286 366 T C 0.030 174.822 174.700 0.152 0.000 1.024 366 T CA -0.950 61.173 62.100 0.038 0.000 1.029 366 T CB 1.379 70.306 68.868 0.098 0.000 1.094 366 T HN 0.735 nan 8.240 nan 0.000 0.515 367 N N 0.725 119.514 118.700 0.149 0.000 2.515 367 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 367 N C 1.271 176.881 175.510 0.167 0.000 1.109 367 N CA 0.595 53.736 53.050 0.150 0.000 0.903 367 N CB -0.260 38.273 38.487 0.076 0.000 0.969 367 N HN 0.779 nan 8.380 nan 0.000 0.450 368 H N -1.228 117.829 119.070 -0.021 0.000 2.586 368 H HA 0.445 5.001 4.556 -0.000 0.000 0.273 368 H C 0.288 175.559 175.328 -0.095 0.000 0.997 368 H CA -0.445 55.574 56.048 -0.049 0.000 1.177 368 H CB -0.181 29.551 29.762 -0.049 0.000 1.471 368 H HN -0.084 nan 8.280 nan 0.000 0.538 369 A N 1.025 123.689 122.820 -0.259 0.000 2.293 369 A HA 0.227 4.547 4.320 -0.000 0.000 0.302 369 A C -0.425 176.993 177.584 -0.277 0.000 1.119 369 A CA -0.393 51.441 52.037 -0.339 0.000 0.823 369 A CB 0.542 19.403 19.000 -0.231 0.000 1.097 369 A HN 0.249 nan 8.150 nan 0.000 0.491 370 D N 0.692 120.816 120.400 -0.459 0.000 2.545 370 D HA 0.494 5.134 4.640 -0.000 0.000 0.227 370 D C -0.048 176.127 176.300 -0.208 0.000 1.150 370 D CA 1.149 54.958 54.000 -0.320 0.000 1.046 370 D CB -0.395 40.176 40.800 -0.382 0.000 1.098 370 D HN 0.785 nan 8.370 nan 0.000 0.502 371 A N 2.719 125.420 122.820 -0.200 0.000 2.601 371 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 371 A C -1.421 175.860 177.584 -0.504 0.000 1.075 371 A CA -0.897 50.950 52.037 -0.317 0.000 0.671 371 A CB 1.358 20.169 19.000 -0.315 0.000 1.277 371 A HN 0.440 nan 8.150 nan 0.000 0.417 372 D N -1.022 118.956 120.400 -0.703 0.000 2.744 372 D HA 0.474 5.114 4.640 -0.000 0.000 0.304 372 D C 0.542 176.361 176.300 -0.802 0.000 1.179 372 D CA -0.488 53.080 54.000 -0.721 0.000 1.024 372 D CB 0.438 41.081 40.800 -0.261 0.000 1.453 372 D HN 0.260 nan 8.370 nan 0.000 0.529 373 Q N -0.623 119.018 119.800 -0.264 0.000 2.226 373 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 373 Q C 1.088 177.050 176.000 -0.063 0.000 0.975 373 Q CA 1.560 57.357 55.803 -0.010 0.000 0.866 373 Q CB -0.370 28.412 28.738 0.074 0.000 0.915 373 Q HN 0.405 nan 8.270 nan 0.000 0.440 374 N N -0.266 118.369 118.700 -0.109 0.000 2.289 374 N HA -0.143 4.596 4.740 -0.000 0.000 0.184 374 N C 1.486 176.949 175.510 -0.079 0.000 1.016 374 N CA 0.933 53.937 53.050 -0.078 0.000 0.872 374 N CB -0.234 38.209 38.487 -0.073 0.000 0.973 374 N HN 0.325 nan 8.380 nan 0.000 0.433 375 L N 1.365 122.506 121.223 -0.137 0.000 2.017 375 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 375 L C 1.567 178.422 176.870 -0.024 0.000 1.073 375 L CA 1.743 56.523 54.840 -0.101 0.000 0.745 375 L CB -0.846 41.107 42.059 -0.177 0.000 0.894 375 L HN -0.037 nan 8.230 nan 0.000 0.432 376 N N 0.334 119.042 118.700 0.012 0.000 2.104 376 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 376 N C 1.787 177.324 175.510 0.044 0.000 1.024 376 N CA 1.892 54.990 53.050 0.081 0.000 0.853 376 N CB -0.236 38.340 38.487 0.147 0.000 1.008 376 N HN 0.587 nan 8.380 nan 0.000 0.424 377 E N 0.032 120.244 120.200 0.019 0.000 2.107 377 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 377 E C 1.401 178.002 176.600 0.002 0.000 0.982 377 E CA 0.544 56.949 56.400 0.009 0.000 0.809 377 E CB -0.037 29.662 29.700 -0.002 0.000 0.756 377 E HN 0.329 nan 8.360 nan 0.000 0.459 378 N N 0.980 119.678 118.700 -0.003 0.000 2.043 378 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 378 N C 1.789 177.305 175.510 0.009 0.000 1.037 378 N CA 0.820 53.869 53.050 -0.002 0.000 0.851 378 N CB -0.352 38.131 38.487 -0.007 0.000 1.027 378 N HN 0.089 nan 8.380 nan 0.000 0.422 379 L N 1.650 122.885 121.223 0.020 0.000 2.072 379 L HA 0.016 4.355 4.340 -0.000 0.000 0.205 379 L C 2.258 179.146 176.870 0.030 0.000 1.079 379 L CA 1.326 56.185 54.840 0.032 0.000 0.752 379 L CB -0.814 41.275 42.059 0.050 0.000 0.906 379 L HN 0.265 nan 8.230 nan 0.000 0.436 380 M N -1.884 117.737 119.600 0.036 0.000 2.149 380 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 380 M C 2.100 178.399 176.300 -0.003 0.000 1.064 380 M CA 2.183 57.510 55.300 0.046 0.000 1.102 380 M CB -0.839 31.801 32.600 0.066 0.000 1.369 380 M HN 0.252 nan 8.290 nan 0.000 0.408 381 I N 0.833 121.389 120.570 -0.024 0.000 2.333 381 I HA -0.198 3.972 4.170 -0.000 0.000 0.246 381 I C 2.480 178.577 176.117 -0.033 0.000 1.106 381 I CA 0.900 62.167 61.300 -0.056 0.000 1.411 381 I CB -0.367 37.608 38.000 -0.042 0.000 1.082 381 I HN 0.319 nan 8.210 nan 0.000 0.420 382 L N 0.269 121.489 121.223 -0.005 0.000 2.042 382 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 382 L C 2.524 179.404 176.870 0.017 0.000 1.076 382 L CA 1.491 56.340 54.840 0.014 0.000 0.749 382 L CB -0.499 41.576 42.059 0.027 0.000 0.893 382 L HN 0.277 nan 8.230 nan 0.000 0.432 383 L N -0.759 120.465 121.223 0.002 0.000 2.093 383 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 383 L C 2.835 179.681 176.870 -0.040 0.000 1.085 383 L CA 0.933 55.745 54.840 -0.045 0.000 0.755 383 L CB -0.593 41.421 42.059 -0.075 0.000 0.904 383 L HN 0.235 nan 8.230 nan 0.000 0.435 384 A N 0.152 122.972 122.820 -0.001 0.000 1.933 384 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 384 A C 2.404 179.984 177.584 -0.006 0.000 1.175 384 A CA 2.216 54.245 52.037 -0.013 0.000 0.628 384 A CB -0.945 17.862 19.000 -0.322 0.000 0.814 384 A HN 0.531 nan 8.150 nan 0.000 0.444 385 T N -2.526 112.023 114.554 -0.008 0.000 2.915 385 T HA 0.139 4.489 4.350 -0.000 0.000 0.269 385 T C 1.651 176.387 174.700 0.060 0.000 1.071 385 T CA 1.352 63.466 62.100 0.024 0.000 1.132 385 T CB -0.385 68.501 68.868 0.031 0.000 0.878 385 T HN 0.571 nan 8.240 nan 0.000 0.479 386 A N 0.823 123.689 122.820 0.077 0.000 2.238 386 A HA 0.569 4.889 4.320 -0.000 0.000 0.208 386 A C 1.937 179.648 177.584 0.211 0.000 1.177 386 A CA 0.519 52.648 52.037 0.155 0.000 0.804 386 A CB -1.141 17.997 19.000 0.230 0.000 0.823 386 A HN 1.440 nan 8.150 nan 0.000 0.482 387 G N -1.412 107.466 108.800 0.130 0.000 2.160 387 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 387 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 387 G C 0.372 175.367 174.900 0.160 0.000 1.022 387 G CA 0.114 45.306 45.100 0.153 0.000 0.741 387 G HN 1.124 nan 8.290 nan 0.000 0.508 388 C N 0.462 119.726 119.300 -0.061 0.000 2.523 388 C HA 0.226 4.686 4.460 -0.000 0.000 0.406 388 C C 2.031 177.007 174.990 -0.023 0.000 1.449 388 C CA 0.522 59.376 59.018 -0.274 0.000 1.588 388 C CB -0.584 26.941 27.740 -0.359 0.000 2.514 388 C HN 0.558 nan 8.230 nan 0.000 0.606 389 N N 2.455 121.154 118.700 -0.003 0.000 2.188 389 N HA 0.063 4.803 4.740 -0.000 0.000 0.184 389 N C -0.363 175.093 175.510 -0.089 0.000 1.018 389 N CA 1.706 54.761 53.050 0.008 0.000 0.858 389 N CB -0.116 38.420 38.487 0.081 0.000 0.989 389 N HN 0.927 nan 8.380 nan 0.000 0.426 390 Y N -1.878 118.180 120.300 -0.403 0.000 2.620 390 Y HA 0.500 5.050 4.550 -0.000 0.000 0.331 390 Y C -0.993 174.698 175.900 -0.349 0.000 1.173 390 Y CA -2.037 55.736 58.100 -0.546 0.000 1.076 390 Y CB 0.314 38.532 38.460 -0.405 0.000 1.336 390 Y HN -0.099 nan 8.280 nan 0.000 0.459 391 I N 0.132 120.510 120.570 -0.319 0.000 3.436 391 I HA 0.685 4.855 4.170 -0.000 0.000 0.300 391 I C -0.436 175.680 176.117 -0.002 0.000 1.131 391 I CA -1.533 59.683 61.300 -0.140 0.000 1.001 391 I CB 1.776 39.811 38.000 0.059 0.000 1.305 391 I HN 0.535 nan 8.210 nan 0.000 0.494 392 M N 1.334 120.952 119.600 0.030 0.000 2.267 392 M HA 0.530 5.010 4.480 -0.000 0.000 0.303 392 M C 0.111 176.440 176.300 0.048 0.000 1.164 392 M CA -0.364 54.973 55.300 0.063 0.000 1.060 392 M CB 0.698 33.334 32.600 0.059 0.000 1.455 392 M HN 0.851 nan 8.290 nan 0.000 0.483 393 G N 1.639 110.467 108.800 0.047 0.000 2.723 393 G HA2 0.700 4.660 3.960 -0.000 0.000 0.295 393 G HA3 0.700 4.660 3.960 -0.000 0.000 0.295 393 G C -1.082 173.620 174.900 -0.330 0.000 1.464 393 G CA -0.539 44.551 45.100 -0.016 0.000 1.012 393 G HN 0.577 nan 8.290 nan 0.000 0.522 394 M N 1.729 120.836 119.600 -0.821 0.000 2.631 394 M HA 0.379 4.859 4.480 -0.000 0.000 0.288 394 M C -2.722 172.805 176.300 -1.289 0.000 1.260 394 M CA -2.020 52.730 55.300 -0.917 0.000 0.842 394 M CB 3.337 35.698 32.600 -0.399 0.000 1.743 394 M HN 0.138 nan 8.290 nan 0.000 0.461 395 P HA 0.112 nan 4.420 nan 0.000 0.264 395 P C -0.119 177.046 177.300 -0.224 0.000 1.236 395 P CA 0.125 63.031 63.100 -0.324 0.000 0.811 395 P CB 0.107 31.823 31.700 0.027 0.000 0.840 396 L N 3.471 124.584 121.223 -0.184 0.000 4.988 396 L HA -0.257 4.083 4.340 -0.000 0.000 0.439 396 L C 1.419 178.181 176.870 -0.180 0.000 1.080 396 L CA 1.939 56.695 54.840 -0.140 0.000 1.018 396 L CB -2.364 39.639 42.059 -0.092 0.000 1.945 396 L HN 0.736 nan 8.230 nan 0.000 0.782 397 G N -1.217 107.422 108.800 -0.268 0.000 2.157 397 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 397 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 397 G C 0.078 174.799 174.900 -0.299 0.000 0.979 397 G CA 0.382 45.316 45.100 -0.275 0.000 0.650 397 G HN 0.653 nan 8.290 nan 0.000 0.529 398 D N 1.083 121.341 120.400 -0.238 0.000 2.380 398 D HA 0.418 5.058 4.640 -0.000 0.000 0.230 398 D C -0.422 175.767 176.300 -0.184 0.000 1.154 398 D CA -0.502 53.375 54.000 -0.204 0.000 0.859 398 D CB 0.614 41.339 40.800 -0.125 0.000 1.045 398 D HN 0.081 nan 8.370 nan 0.000 0.495 399 D N 3.731 124.001 120.400 -0.216 0.000 2.336 399 D HA 0.045 4.685 4.640 -0.000 0.000 0.249 399 D C 1.541 177.826 176.300 -0.026 0.000 1.213 399 D CA -0.341 53.606 54.000 -0.088 0.000 0.870 399 D CB 0.755 41.561 40.800 0.010 0.000 1.076 399 D HN 0.577 nan 8.370 nan 0.000 0.483 400 I N 1.345 121.909 120.570 -0.010 0.000 3.111 400 I HA -0.049 4.121 4.170 -0.000 0.000 0.272 400 I C 1.669 177.796 176.117 0.017 0.000 1.268 400 I CA 0.439 61.739 61.300 -0.000 0.000 1.467 400 I CB -0.015 37.987 38.000 0.003 0.000 1.087 400 I HN 0.309 nan 8.210 nan 0.000 0.467 401 M N 0.944 120.567 119.600 0.039 0.000 2.879 401 M HA 0.199 4.679 4.480 -0.000 0.000 0.241 401 M C 1.643 177.982 176.300 0.063 0.000 1.523 401 M CA 0.945 56.271 55.300 0.044 0.000 1.195 401 M CB 0.173 32.800 32.600 0.045 0.000 1.277 401 M HN 0.231 nan 8.290 nan 0.000 0.557 402 L N 1.705 123.003 121.223 0.125 0.000 2.552 402 L HA -0.018 4.322 4.340 -0.000 0.000 0.227 402 L C -0.255 176.678 176.870 0.105 0.000 1.146 402 L CA 0.079 55.011 54.840 0.153 0.000 0.858 402 L CB -0.721 41.520 42.059 0.303 0.000 0.969 402 L HN 0.453 nan 8.230 nan 0.000 0.451 403 N N 0.156 118.918 118.700 0.104 0.000 2.708 403 N HA -0.239 4.501 4.740 -0.000 0.000 0.255 403 N C -0.824 174.721 175.510 0.059 0.000 1.046 403 N CA 1.204 54.273 53.050 0.032 0.000 0.715 403 N CB -1.491 36.979 38.487 -0.028 0.000 0.895 403 N HN 0.600 nan 8.380 nan 0.000 0.545 404 Y N -2.560 117.629 120.300 -0.185 0.000 2.725 404 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 404 Y C -1.157 174.572 175.900 -0.285 0.000 1.242 404 Y CA -1.333 56.607 58.100 -0.266 0.000 1.059 404 Y CB 0.739 39.012 38.460 -0.312 0.000 1.306 404 Y HN -0.036 nan 8.280 nan 0.000 0.454 405 Q N 1.276 120.618 119.800 -0.763 0.000 2.325 405 Q HA 0.586 4.926 4.340 -0.000 0.000 0.270 405 Q C -0.319 175.244 176.000 -0.730 0.000 1.020 405 Q CA -0.532 54.786 55.803 -0.808 0.000 0.785 405 Q CB 2.257 30.569 28.738 -0.710 0.000 1.259 405 Q HN 0.902 nan 8.270 nan 0.000 0.452 406 T N 0.106 114.278 114.554 -0.637 0.000 2.849 406 T HA 0.583 4.932 4.350 -0.000 0.000 0.272 406 T C -0.211 174.389 174.700 -0.167 0.000 1.046 406 T CA -0.287 61.617 62.100 -0.327 0.000 0.983 406 T CB 0.543 69.228 68.868 -0.304 0.000 1.721 406 T HN 0.706 nan 8.240 nan 0.000 0.594 407 T N 0.621 115.119 114.554 -0.094 0.000 2.913 407 T HA 0.733 5.083 4.350 -0.000 0.000 0.287 407 T C 0.242 174.857 174.700 -0.142 0.000 1.008 407 T CA -0.706 61.357 62.100 -0.061 0.000 1.067 407 T CB 0.873 69.751 68.868 0.016 0.000 0.996 407 T HN 0.785 nan 8.240 nan 0.000 0.513 408 A N 1.302 124.049 122.820 -0.121 0.000 2.313 408 A HA 0.600 4.920 4.320 -0.000 0.000 0.261 408 A C 0.919 178.400 177.584 -0.172 0.000 1.090 408 A CA -0.853 51.066 52.037 -0.196 0.000 0.807 408 A CB -0.250 18.713 19.000 -0.061 0.000 1.055 408 A HN 0.902 nan 8.150 nan 0.000 0.492 409 F N -0.575 119.268 119.950 -0.179 0.000 2.134 409 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 409 F C 2.177 177.732 175.800 -0.408 0.000 1.097 409 F CA 2.070 59.864 58.000 -0.343 0.000 1.264 409 F CB -0.504 38.090 39.000 -0.676 0.000 1.001 409 F HN 0.768 nan 8.300 nan 0.000 0.479 410 H N -0.088 118.759 119.070 -0.370 0.000 2.357 410 H HA -0.197 4.359 4.556 -0.000 0.000 0.296 410 H C 1.774 177.131 175.328 0.047 0.000 1.108 410 H CA 1.871 57.845 56.048 -0.124 0.000 1.273 410 H CB -0.500 29.206 29.762 -0.094 0.000 1.367 410 H HN 0.160 nan 8.280 nan 0.000 0.498 411 D N -0.488 119.999 120.400 0.146 0.000 2.117 411 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 411 D C 2.099 178.483 176.300 0.140 0.000 0.987 411 D CA 1.499 55.568 54.000 0.115 0.000 0.829 411 D CB -0.491 40.355 40.800 0.077 0.000 0.961 411 D HN 0.367 nan 8.370 nan 0.000 0.460 412 T N 0.888 115.569 114.554 0.211 0.000 2.674 412 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 412 T C 2.038 176.881 174.700 0.238 0.000 1.039 412 T CA 1.668 63.955 62.100 0.312 0.000 1.150 412 T CB -0.328 68.756 68.868 0.359 0.000 0.864 412 T HN 0.196 nan 8.240 nan 0.000 0.427 413 A N 1.251 124.220 122.820 0.248 0.000 1.908 413 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 413 A C 2.550 180.222 177.584 0.147 0.000 1.181 413 A CA 2.319 54.493 52.037 0.227 0.000 0.627 413 A CB -1.349 17.842 19.000 0.319 0.000 0.818 413 A HN 0.505 nan 8.150 nan 0.000 0.445 414 T N -0.436 114.197 114.554 0.132 0.000 2.652 414 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 414 T C 1.878 176.578 174.700 0.001 0.000 1.039 414 T CA 1.628 63.773 62.100 0.074 0.000 1.153 414 T CB -0.572 68.340 68.868 0.074 0.000 0.863 414 T HN 0.142 nan 8.240 nan 0.000 0.428 415 V N 1.434 121.311 119.914 -0.062 0.000 2.287 415 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 415 V C 2.689 178.659 176.094 -0.207 0.000 1.053 415 V CA 1.737 63.902 62.300 -0.226 0.000 1.027 415 V CB -0.551 30.953 31.823 -0.532 0.000 0.646 415 V HN 0.390 nan 8.190 nan 0.000 0.447 416 R N -0.559 119.879 120.500 -0.104 0.000 2.081 416 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 416 R C 2.358 178.663 176.300 0.009 0.000 1.131 416 R CA 1.746 57.842 56.100 -0.007 0.000 0.960 416 R CB -0.283 30.083 30.300 0.111 0.000 0.856 416 R HN 0.614 nan 8.270 nan 0.000 0.436 417 Q N 0.049 119.862 119.800 0.022 0.000 2.245 417 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 417 Q C 2.049 178.053 176.000 0.008 0.000 0.955 417 Q CA 0.576 56.395 55.803 0.026 0.000 0.870 417 Q CB 0.052 28.816 28.738 0.043 0.000 0.945 417 Q HN 0.176 nan 8.270 nan 0.000 0.461 418 L N 0.229 121.446 121.223 -0.010 0.000 2.056 418 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 418 L C 1.498 178.353 176.870 -0.024 0.000 1.078 418 L CA 1.690 56.519 54.840 -0.019 0.000 0.749 418 L CB 0.080 42.119 42.059 -0.034 0.000 0.901 418 L HN 0.149 nan 8.230 nan 0.000 0.433 419 L N -0.553 120.644 121.223 -0.043 0.000 2.700 419 L HA 0.208 4.548 4.340 -0.000 0.000 0.234 419 L C 0.427 177.291 176.870 -0.011 0.000 1.156 419 L CA -0.119 54.699 54.840 -0.037 0.000 0.946 419 L CB -0.308 41.708 42.059 -0.073 0.000 1.216 419 L HN 0.364 nan 8.230 nan 0.000 0.493 420 N N 1.587 120.288 118.700 0.000 0.000 2.714 420 N HA -0.200 4.540 4.740 -0.000 0.000 0.253 420 N C -0.855 174.674 175.510 0.032 0.000 1.024 420 N CA 0.641 53.702 53.050 0.019 0.000 0.726 420 N CB -1.089 37.410 38.487 0.020 0.000 0.908 420 N HN 0.304 nan 8.380 nan 0.000 0.542 421 L N 0.422 121.667 121.223 0.037 0.000 2.331 421 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 421 L C 0.926 177.861 176.870 0.109 0.000 1.022 421 L CA -0.989 53.896 54.840 0.075 0.000 0.812 421 L CB 1.390 43.497 42.059 0.080 0.000 1.257 421 L HN -0.001 nan 8.230 nan 0.000 0.435 422 R N 1.507 122.083 120.500 0.127 0.000 2.674 422 R HA 0.575 4.915 4.340 -0.000 0.000 0.266 422 R C -2.425 173.983 176.300 0.180 0.000 1.016 422 R CA -2.288 53.895 56.100 0.137 0.000 1.062 422 R CB 0.901 31.266 30.300 0.109 0.000 1.142 422 R HN 0.246 nan 8.270 nan 0.000 0.517 423 P HA 0.154 nan 4.420 nan 0.000 0.289 423 P C -0.481 176.928 177.300 0.182 0.000 1.299 423 P CA -0.506 62.728 63.100 0.223 0.000 0.766 423 P CB 0.308 32.215 31.700 0.344 0.000 1.226 424 S N 2.222 118.016 115.700 0.157 0.000 2.593 424 S HA -0.010 4.460 4.470 -0.000 0.000 0.300 424 S C -1.218 173.491 174.600 0.183 0.000 1.267 424 S CA -0.281 58.003 58.200 0.141 0.000 1.065 424 S CB -0.647 62.620 63.200 0.113 0.000 0.807 424 S HN 0.431 nan 8.310 nan 0.000 0.499 425 P HA -0.134 nan 4.420 nan 0.000 0.218 425 P C 0.779 178.159 177.300 0.133 0.000 1.148 425 P CA 1.175 64.348 63.100 0.121 0.000 0.822 425 P CB 0.199 31.952 31.700 0.088 0.000 0.784 426 E N -0.880 119.406 120.200 0.144 0.000 2.072 426 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 426 E C 1.885 178.614 176.600 0.215 0.000 0.982 426 E CA 0.859 57.346 56.400 0.145 0.000 0.803 426 E CB -1.061 28.706 29.700 0.112 0.000 0.755 426 E HN 0.230 nan 8.360 nan 0.000 0.453 427 F N 1.495 121.501 119.950 0.093 0.000 2.206 427 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 427 F C 2.316 178.254 175.800 0.231 0.000 1.090 427 F CA 1.349 59.436 58.000 0.145 0.000 1.323 427 F CB 0.214 39.264 39.000 0.083 0.000 1.028 427 F HN -0.011 nan 8.300 nan 0.000 0.492 428 E N 0.326 120.679 120.200 0.254 0.000 2.058 428 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 428 E C 2.450 179.085 176.600 0.059 0.000 0.997 428 E CA 1.323 57.807 56.400 0.140 0.000 0.801 428 E CB -0.233 29.552 29.700 0.141 0.000 0.746 428 E HN 0.356 nan 8.360 nan 0.000 0.450 429 R N -0.466 120.085 120.500 0.085 0.000 2.083 429 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 429 R C 2.128 178.454 176.300 0.043 0.000 1.137 429 R CA 1.990 58.125 56.100 0.059 0.000 0.951 429 R CB -0.508 29.842 30.300 0.083 0.000 0.851 429 R HN 0.382 nan 8.270 nan 0.000 0.434 430 W N 0.903 122.124 121.300 -0.131 0.000 2.358 430 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 430 W C 1.499 177.879 176.519 -0.233 0.000 1.208 430 W CA 1.246 58.484 57.345 -0.178 0.000 1.274 430 W CB -0.284 29.037 29.460 -0.233 0.000 1.138 430 W HN 0.047 nan 8.180 nan 0.000 0.515 431 L N 0.495 121.551 121.223 -0.279 0.000 2.131 431 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 431 L C 2.372 179.027 176.870 -0.359 0.000 1.092 431 L CA 1.749 56.332 54.840 -0.428 0.000 0.759 431 L CB -0.755 41.184 42.059 -0.199 0.000 0.903 431 L HN 0.070 nan 8.230 nan 0.000 0.435 432 E N -0.543 119.522 120.200 -0.225 0.000 2.072 432 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 432 E C 2.317 178.785 176.600 -0.219 0.000 0.982 432 E CA 1.275 57.569 56.400 -0.176 0.000 0.803 432 E CB -0.008 29.636 29.700 -0.093 0.000 0.755 432 E HN 0.342 nan 8.360 nan 0.000 0.453 433 S N 0.750 116.300 115.700 -0.250 0.000 2.370 433 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 433 S C 1.781 176.175 174.600 -0.344 0.000 1.033 433 S CA 1.019 59.068 58.200 -0.250 0.000 1.011 433 S CB -0.033 63.036 63.200 -0.218 0.000 0.852 433 S HN 0.233 nan 8.310 nan 0.000 0.457 434 M N 0.052 119.318 119.600 -0.555 0.000 2.619 434 M HA 0.157 4.637 4.480 -0.000 0.000 0.251 434 M C 1.729 177.762 176.300 -0.445 0.000 1.106 434 M CA 0.774 55.715 55.300 -0.600 0.000 1.086 434 M CB -1.354 30.657 32.600 -0.983 0.000 1.465 434 M HN 0.504 nan 8.290 nan 0.000 0.506 435 G N 0.859 109.452 108.800 -0.346 0.000 2.143 435 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 435 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 435 G C 0.874 175.615 174.900 -0.265 0.000 0.991 435 G CA 0.433 45.377 45.100 -0.260 0.000 0.689 435 G HN 0.505 nan 8.290 nan 0.000 0.522 436 I N -0.799 119.584 120.570 -0.312 0.000 2.585 436 I HA 0.312 4.482 4.170 -0.000 0.000 0.254 436 I C 1.456 177.470 176.117 -0.172 0.000 1.129 436 I CA 0.935 62.075 61.300 -0.266 0.000 1.455 436 I CB 0.098 37.919 38.000 -0.298 0.000 1.111 436 I HN 0.408 nan 8.210 nan 0.000 0.433 437 M N 0.760 120.270 119.600 -0.151 0.000 2.464 437 M HA 0.675 5.155 4.480 -0.000 0.000 0.308 437 M C -1.770 174.485 176.300 -0.075 0.000 1.127 437 M CA -0.552 54.699 55.300 -0.082 0.000 0.913 437 M CB 2.397 34.975 32.600 -0.036 0.000 1.689 437 M HN -0.068 nan 8.290 nan 0.000 0.445 438 A N 3.601 126.392 122.820 -0.048 0.000 2.375 438 A HA 0.567 4.887 4.320 -0.000 0.000 0.295 438 A C -0.452 177.123 177.584 -0.015 0.000 1.066 438 A CA -0.578 51.436 52.037 -0.038 0.000 0.722 438 A CB 0.401 19.374 19.000 -0.046 0.000 1.206 438 A HN 1.101 nan 8.150 nan 0.000 0.435 439 N N 1.470 120.167 118.700 -0.005 0.000 2.727 439 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 439 N C 0.985 176.507 175.510 0.020 0.000 1.048 439 N CA 1.711 54.766 53.050 0.008 0.000 0.714 439 N CB -0.879 37.611 38.487 0.004 0.000 0.959 439 N HN 2.201 nan 8.380 nan 0.000 0.544 440 G N -1.097 107.721 108.800 0.030 0.000 2.212 440 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.266 440 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.266 440 G C 0.046 174.975 174.900 0.049 0.000 0.978 440 G CA 0.700 45.830 45.100 0.051 0.000 0.632 440 G HN 0.540 nan 8.290 nan 0.000 0.537 441 R N -0.172 120.344 120.500 0.027 0.000 2.589 441 R HA 0.633 4.973 4.340 -0.000 0.000 0.293 441 R C 0.373 176.675 176.300 0.004 0.000 0.963 441 R CA -1.061 55.053 56.100 0.023 0.000 0.905 441 R CB 1.458 31.767 30.300 0.014 0.000 1.144 441 R HN 0.170 nan 8.270 nan 0.000 0.459 442 L N 2.935 124.161 121.223 0.005 0.000 2.513 442 L HA 0.015 4.355 4.340 -0.000 0.000 0.272 442 L C 1.274 178.109 176.870 -0.058 0.000 1.187 442 L CA 0.203 55.020 54.840 -0.038 0.000 0.895 442 L CB 0.137 42.167 42.059 -0.049 0.000 1.147 442 L HN 0.801 nan 8.230 nan 0.000 0.483 443 T N -0.244 114.257 114.554 -0.088 0.000 2.698 443 T HA 0.042 4.392 4.350 -0.000 0.000 0.295 443 T C 1.041 175.684 174.700 -0.095 0.000 1.007 443 T CA -0.550 61.497 62.100 -0.089 0.000 0.980 443 T CB 1.096 69.897 68.868 -0.110 0.000 1.036 443 T HN 0.641 nan 8.240 nan 0.000 0.526 444 K N 0.221 120.571 120.400 -0.082 0.000 2.097 444 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 444 K C 2.425 178.966 176.600 -0.099 0.000 1.049 444 K CA 1.027 57.269 56.287 -0.075 0.000 0.933 444 K CB -0.109 32.356 32.500 -0.058 0.000 0.717 444 K HN 0.698 nan 8.250 nan 0.000 0.442 445 R N 0.032 120.460 120.500 -0.121 0.000 2.323 445 R HA 0.166 4.505 4.340 -0.000 0.000 0.198 445 R C 0.396 176.582 176.300 -0.191 0.000 0.988 445 R CA 0.281 56.294 56.100 -0.144 0.000 1.041 445 R CB -0.140 30.068 30.300 -0.153 0.000 0.926 445 R HN -0.010 nan 8.270 nan 0.000 0.476 446 A N 0.925 123.619 122.820 -0.210 0.000 2.346 446 A HA 0.473 4.793 4.320 -0.000 0.000 0.252 446 A C 1.190 178.536 177.584 -0.397 0.000 1.089 446 A CA 0.296 52.161 52.037 -0.286 0.000 0.797 446 A CB -0.049 18.794 19.000 -0.262 0.000 1.047 446 A HN 0.512 nan 8.150 nan 0.000 0.494 447 G N -0.200 108.220 108.800 -0.632 0.000 2.143 447 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.248 447 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.248 447 G C -0.249 174.457 174.900 -0.324 0.000 0.991 447 G CA 0.699 45.203 45.100 -0.994 0.000 0.689 447 G HN 1.215 nan 8.290 nan 0.000 0.522 448 D N -0.385 119.905 120.400 -0.183 0.000 2.440 448 D HA 0.513 5.153 4.640 -0.000 0.000 0.252 448 D C -0.657 175.665 176.300 0.037 0.000 1.180 448 D CA -2.012 51.960 54.000 -0.047 0.000 0.894 448 D CB 1.643 42.396 40.800 -0.078 0.000 1.111 448 D HN 0.026 nan 8.370 nan 0.000 0.544 449 P HA -0.113 nan 4.420 nan 0.000 0.226 449 P C 1.072 178.573 177.300 0.335 0.000 1.153 449 P CA 0.572 63.871 63.100 0.332 0.000 0.777 449 P CB 0.115 31.998 31.700 0.306 0.000 0.794 450 S N -0.448 115.338 115.700 0.143 0.000 2.515 450 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 450 S C 1.893 176.569 174.600 0.127 0.000 0.987 450 S CA 0.215 58.484 58.200 0.116 0.000 0.936 450 S CB -1.572 61.624 63.200 -0.006 0.000 0.766 450 S HN 0.104 nan 8.310 nan 0.000 0.528 451 L N -0.112 121.092 121.223 -0.032 0.000 2.187 451 L HA 0.076 4.416 4.340 -0.000 0.000 0.213 451 L C 1.395 178.049 176.870 -0.361 0.000 1.100 451 L CA 1.467 56.146 54.840 -0.269 0.000 0.765 451 L CB -0.355 41.404 42.059 -0.500 0.000 0.904 451 L HN 0.305 nan 8.230 nan 0.000 0.437 452 F N -1.310 118.574 119.950 -0.109 0.000 2.811 452 F HA 0.174 4.701 4.527 -0.000 0.000 0.301 452 F C 0.560 176.168 175.800 -0.320 0.000 1.151 452 F CA -0.091 57.704 58.000 -0.340 0.000 1.412 452 F CB -0.186 38.440 39.000 -0.624 0.000 1.113 452 F HN -0.076 nan 8.300 nan 0.000 0.579 453 F N 0.000 119.962 119.950 0.020 0.000 2.286 453 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 453 F CA 0.000 58.011 58.000 0.019 0.000 1.383 453 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 453 F HN 0.000 nan 8.300 nan 0.000 0.574