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 3abr_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 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 1.414 121.843 120.400 0.048 0.000 2.172 2 K HA 0.541 4.861 4.320 -0.000 0.000 0.276 2 K C -0.519 176.134 176.600 0.089 0.000 1.013 2 K CA -0.677 55.647 56.287 0.062 0.000 0.913 2 K CB 1.380 33.916 32.500 0.060 0.000 1.055 2 K HN 0.569 nan 8.250 nan 0.000 0.461 3 L N 3.197 124.489 121.223 0.115 0.000 3.017 3 L HA 0.223 4.563 4.340 -0.000 0.000 0.255 3 L C -0.305 176.732 176.870 0.279 0.000 1.247 3 L CA 0.313 55.268 54.840 0.192 0.000 1.038 3 L CB -0.538 41.623 42.059 0.170 0.000 1.380 3 L HN 0.633 nan 8.230 nan 0.000 0.548 4 K N -0.188 120.336 120.400 0.207 0.000 2.543 4 K HA 0.479 4.799 4.320 -0.000 0.000 0.255 4 K C -1.169 175.519 176.600 0.147 0.000 0.934 4 K CA -0.207 56.168 56.287 0.147 0.000 0.810 4 K CB 2.809 35.348 32.500 0.065 0.000 1.315 4 K HN -0.099 nan 8.250 nan 0.000 0.433 5 T N 1.154 115.806 114.554 0.164 0.000 2.883 5 T HA 0.491 4.841 4.350 -0.000 0.000 0.301 5 T C -1.271 173.513 174.700 0.140 0.000 1.158 5 T CA -0.386 61.791 62.100 0.129 0.000 1.007 5 T CB 1.701 70.644 68.868 0.125 0.000 1.186 5 T HN 0.554 nan 8.240 nan 0.000 0.499 6 T N 3.312 117.923 114.554 0.095 0.000 2.829 6 T HA 0.685 5.035 4.350 -0.000 0.000 0.282 6 T C -1.107 173.644 174.700 0.085 0.000 0.990 6 T CA -0.542 61.622 62.100 0.106 0.000 1.028 6 T CB 1.046 69.942 68.868 0.047 0.000 0.951 6 T HN 0.450 nan 8.240 nan 0.000 0.460 7 L N 3.869 125.192 121.223 0.167 0.000 2.439 7 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 7 L C -0.545 176.373 176.870 0.080 0.000 0.972 7 L CA -0.720 54.102 54.840 -0.031 0.000 0.836 7 L CB 0.374 42.363 42.059 -0.117 0.000 1.255 7 L HN 0.794 nan 8.230 nan 0.000 0.404 8 F N 5.316 125.325 119.950 0.099 0.000 2.970 8 F HA -0.130 4.397 4.527 0.000 0.000 0.251 8 F C 1.620 177.463 175.800 0.071 0.000 0.993 8 F CA 1.168 59.213 58.000 0.076 0.000 0.869 8 F CB -1.578 37.466 39.000 0.073 0.000 0.762 8 F HN 0.978 nan 8.300 nan 0.000 0.817 9 G N -0.940 107.954 108.800 0.156 0.000 2.179 9 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 9 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 9 G C -0.039 174.900 174.900 0.066 0.000 0.977 9 G CA 0.143 45.301 45.100 0.098 0.000 0.641 9 G HN 0.471 nan 8.290 nan 0.000 0.533 10 N N 0.271 119.026 118.700 0.091 0.000 2.408 10 N HA 0.502 5.241 4.740 -0.000 0.000 0.280 10 N C 0.158 175.600 175.510 -0.114 0.000 1.002 10 N CA -0.320 52.707 53.050 -0.038 0.000 0.907 10 N CB 2.049 40.493 38.487 -0.071 0.000 1.161 10 N HN 0.079 nan 8.380 nan 0.000 0.488 11 V N 3.253 123.058 119.914 -0.182 0.000 2.521 11 V HA 0.062 4.182 4.120 -0.000 0.000 0.286 11 V C -0.494 175.383 176.094 -0.361 0.000 1.034 11 V CA 0.091 62.300 62.300 -0.153 0.000 1.045 11 V CB -0.501 31.255 31.823 -0.112 0.000 0.974 11 V HN 0.469 nan 8.190 nan 0.000 0.480 12 Y N 3.849 124.072 120.300 -0.128 0.000 2.478 12 Y HA 0.510 5.060 4.550 -0.000 0.000 0.329 12 Y C 0.281 175.888 175.900 -0.488 0.000 0.967 12 Y CA -0.349 57.577 58.100 -0.290 0.000 1.255 12 Y CB 1.434 39.777 38.460 -0.196 0.000 1.103 12 Y HN 0.617 nan 8.280 nan 0.000 0.497 13 Q N 2.616 122.145 119.800 -0.452 0.000 2.235 13 Q HA 0.679 5.019 4.340 -0.000 0.000 0.256 13 Q C -1.782 173.841 176.000 -0.629 0.000 0.951 13 Q CA -0.397 55.174 55.803 -0.387 0.000 0.890 13 Q CB 1.087 29.723 28.738 -0.170 0.000 1.279 13 Q HN 0.521 nan 8.270 nan 0.000 0.444 14 F N 0.966 120.950 119.950 0.057 0.000 2.577 14 F HA 0.394 4.921 4.527 -0.000 0.000 0.318 14 F C 0.891 176.712 175.800 0.035 0.000 1.065 14 F CA -0.986 57.043 58.000 0.050 0.000 0.929 14 F CB 1.579 40.610 39.000 0.051 0.000 1.237 14 F HN 0.591 nan 8.300 nan 0.000 0.468 15 K N 0.147 120.678 120.400 0.219 0.000 2.031 15 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 15 K C -0.692 175.974 176.600 0.109 0.000 1.049 15 K CA 1.648 58.009 56.287 0.123 0.000 0.939 15 K CB 0.110 32.667 32.500 0.095 0.000 0.717 15 K HN 0.835 nan 8.250 nan 0.000 0.438 16 D N -2.980 117.489 120.400 0.115 0.000 2.639 16 D HA 0.043 4.683 4.640 -0.000 0.000 0.271 16 D C 0.608 176.939 176.300 0.051 0.000 1.254 16 D CA -0.677 53.367 54.000 0.073 0.000 0.810 16 D CB 1.032 41.863 40.800 0.052 0.000 1.351 16 D HN -0.217 nan 8.370 nan 0.000 0.427 17 V N 0.244 120.175 119.914 0.028 0.000 2.278 17 V HA -0.326 3.794 4.120 -0.000 0.000 0.251 17 V C 2.503 178.589 176.094 -0.013 0.000 1.062 17 V CA 2.626 64.927 62.300 0.001 0.000 1.038 17 V CB -0.767 31.059 31.823 0.004 0.000 0.646 17 V HN 0.745 nan 8.190 nan 0.000 0.447 18 K N 0.104 120.506 120.400 0.004 0.000 2.044 18 K HA -0.294 4.026 4.320 -0.000 0.000 0.210 18 K C 2.232 178.831 176.600 -0.000 0.000 1.049 18 K CA 2.338 58.628 56.287 0.005 0.000 0.927 18 K CB -0.286 32.227 32.500 0.021 0.000 0.713 18 K HN 0.620 nan 8.250 nan 0.000 0.443 19 E N -0.265 119.947 120.200 0.019 0.000 2.051 19 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 19 E C 1.846 178.401 176.600 -0.075 0.000 0.991 19 E CA 1.495 57.915 56.400 0.033 0.000 0.799 19 E CB 0.044 29.821 29.700 0.128 0.000 0.748 19 E HN 0.170 nan 8.360 nan 0.000 0.449 20 V N 1.309 121.114 119.914 -0.181 0.000 2.287 20 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 20 V C 2.490 178.437 176.094 -0.244 0.000 1.053 20 V CA 1.723 63.780 62.300 -0.406 0.000 1.027 20 V CB -0.446 31.179 31.823 -0.331 0.000 0.646 20 V HN 0.355 nan 8.190 nan 0.000 0.447 21 L N -0.332 120.816 121.223 -0.125 0.000 2.083 21 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 21 L C 2.661 179.498 176.870 -0.055 0.000 1.083 21 L CA 1.471 56.267 54.840 -0.073 0.000 0.752 21 L CB -0.699 41.338 42.059 -0.037 0.000 0.899 21 L HN 0.367 nan 8.230 nan 0.000 0.433 22 A N 0.128 122.921 122.820 -0.044 0.000 1.855 22 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 22 A C 2.280 179.853 177.584 -0.018 0.000 1.191 22 A CA 1.509 53.536 52.037 -0.016 0.000 0.613 22 A CB -0.292 18.712 19.000 0.007 0.000 0.829 22 A HN 0.297 nan 8.150 nan 0.000 0.442 23 K N -0.199 120.176 120.400 -0.042 0.000 2.288 23 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 23 K C 2.038 178.609 176.600 -0.048 0.000 1.048 23 K CA 0.719 56.994 56.287 -0.021 0.000 0.956 23 K CB -0.200 32.310 32.500 0.016 0.000 0.746 23 K HN 0.430 nan 8.250 nan 0.000 0.461 24 A N 1.693 124.459 122.820 -0.091 0.000 2.067 24 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 24 A C 0.653 178.217 177.584 -0.033 0.000 1.158 24 A CA 0.578 52.569 52.037 -0.077 0.000 0.661 24 A CB -0.337 18.607 19.000 -0.093 0.000 0.801 24 A HN 0.226 nan 8.150 nan 0.000 0.452 25 N N 2.042 120.732 118.700 -0.017 0.000 2.356 25 N HA 0.010 4.750 4.740 -0.000 0.000 0.252 25 N C -0.071 175.446 175.510 0.011 0.000 1.241 25 N CA 0.315 53.367 53.050 0.005 0.000 0.861 25 N CB 0.249 38.746 38.487 0.017 0.000 1.075 25 N HN 0.338 nan 8.380 nan 0.000 0.461 26 E N 0.892 121.101 120.200 0.015 0.000 2.481 26 E HA -0.109 4.241 4.350 -0.000 0.000 0.263 26 E C 0.179 176.801 176.600 0.036 0.000 0.992 26 E CA -0.289 56.125 56.400 0.024 0.000 0.938 26 E CB 0.447 30.162 29.700 0.025 0.000 0.933 26 E HN 0.322 nan 8.360 nan 0.000 0.453 27 L N 4.169 125.417 121.223 0.040 0.000 2.540 27 L HA -0.033 4.307 4.340 -0.000 0.000 0.276 27 L C 0.456 177.364 176.870 0.064 0.000 1.212 27 L CA 0.857 55.727 54.840 0.050 0.000 0.893 27 L CB 0.011 42.100 42.059 0.050 0.000 1.138 27 L HN 0.537 nan 8.230 nan 0.000 0.491 28 R N 1.766 122.307 120.500 0.069 0.000 2.774 28 R HA 0.453 4.793 4.340 -0.000 0.000 0.272 28 R C 0.517 176.868 176.300 0.084 0.000 1.000 28 R CA -0.070 56.084 56.100 0.090 0.000 0.906 28 R CB 0.806 31.164 30.300 0.098 0.000 1.227 28 R HN 0.588 nan 8.270 nan 0.000 0.468 29 S N 0.411 116.168 115.700 0.096 0.000 2.419 29 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 29 S C 1.813 176.456 174.600 0.071 0.000 1.016 29 S CA 1.022 59.251 58.200 0.048 0.000 0.974 29 S CB -0.495 62.716 63.200 0.019 0.000 0.786 29 S HN 0.815 nan 8.310 nan 0.000 0.492 30 G N 1.970 110.854 108.800 0.139 0.000 2.404 30 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 30 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 30 G C 1.158 176.142 174.900 0.139 0.000 1.174 30 G CA 0.977 46.208 45.100 0.219 0.000 0.780 30 G HN 0.499 nan 8.290 nan 0.000 0.537 31 D N 0.194 120.650 120.400 0.093 0.000 2.178 31 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 31 D C 2.768 179.101 176.300 0.055 0.000 0.974 31 D CA 0.494 54.533 54.000 0.065 0.000 0.841 31 D CB -0.236 40.596 40.800 0.053 0.000 0.953 31 D HN 0.212 nan 8.370 nan 0.000 0.478 32 V N 1.192 121.135 119.914 0.049 0.000 2.295 32 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 32 V C 2.502 178.613 176.094 0.028 0.000 1.049 32 V CA 1.114 63.432 62.300 0.031 0.000 1.024 32 V CB -0.517 31.313 31.823 0.011 0.000 0.648 32 V HN 0.139 nan 8.190 nan 0.000 0.447 33 L N 1.188 122.433 121.223 0.036 0.000 2.012 33 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 33 L C 2.355 179.255 176.870 0.051 0.000 1.073 33 L CA 2.473 57.335 54.840 0.036 0.000 0.748 33 L CB -0.887 41.202 42.059 0.048 0.000 0.891 33 L HN 0.224 nan 8.230 nan 0.000 0.431 34 A N -0.826 122.036 122.820 0.069 0.000 2.172 34 A HA 0.212 4.532 4.320 -0.000 0.000 0.216 34 A C 1.792 179.398 177.584 0.036 0.000 1.154 34 A CA 0.915 52.983 52.037 0.051 0.000 0.701 34 A CB -1.221 17.808 19.000 0.050 0.000 0.789 34 A HN 1.023 nan 8.150 nan 0.000 0.465 35 G N -1.520 107.302 108.800 0.036 0.000 2.160 35 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 35 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 35 G C 0.781 175.705 174.900 0.040 0.000 1.008 35 G CA 0.931 46.051 45.100 0.033 0.000 0.724 35 G HN 1.705 nan 8.290 nan 0.000 0.514 36 V N -3.735 116.205 119.914 0.043 0.000 3.528 36 V HA 0.805 4.925 4.120 -0.000 0.000 0.294 36 V C 1.220 177.346 176.094 0.053 0.000 1.404 36 V CA 0.791 63.120 62.300 0.048 0.000 1.065 36 V CB 0.115 31.962 31.823 0.040 0.000 0.904 36 V HN 1.560 nan 8.190 nan 0.000 0.435 37 A N 1.148 123.999 122.820 0.052 0.000 2.304 37 A HA 0.840 5.160 4.320 -0.000 0.000 0.271 37 A C 0.867 178.493 177.584 0.070 0.000 1.091 37 A CA 0.218 52.287 52.037 0.054 0.000 0.812 37 A CB 0.418 19.447 19.000 0.048 0.000 1.056 37 A HN 1.341 nan 8.150 nan 0.000 0.489 38 A N -0.027 122.837 122.820 0.073 0.000 2.492 38 A HA 0.436 4.756 4.320 -0.000 0.000 0.236 38 A C 1.366 179.005 177.584 0.091 0.000 1.078 38 A CA 0.482 52.579 52.037 0.099 0.000 0.773 38 A CB -0.253 18.797 19.000 0.084 0.000 1.023 38 A HN 1.982 nan 8.150 nan 0.000 0.504 39 A N 0.771 123.657 122.820 0.110 0.000 2.081 39 A HA 0.441 4.761 4.320 -0.000 0.000 0.214 39 A C 1.092 178.726 177.584 0.084 0.000 1.158 39 A CA 1.368 53.460 52.037 0.091 0.000 0.724 39 A CB -0.449 18.611 19.000 0.099 0.000 0.826 39 A HN 1.938 nan 8.150 nan 0.000 0.463 40 S N -3.574 112.182 115.700 0.094 0.000 2.643 40 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 40 S C 0.490 175.128 174.600 0.065 0.000 1.166 40 S CA 0.229 58.477 58.200 0.080 0.000 0.815 40 S CB 0.827 64.088 63.200 0.101 0.000 1.139 40 S HN -0.006 nan 8.310 nan 0.000 0.472 41 S N 0.396 116.128 115.700 0.053 0.000 2.383 41 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 41 S C 1.812 176.424 174.600 0.019 0.000 1.026 41 S CA 1.786 60.008 58.200 0.037 0.000 0.981 41 S CB -0.606 62.618 63.200 0.040 0.000 0.818 41 S HN 0.687 nan 8.310 nan 0.000 0.472 42 Q N 1.075 120.895 119.800 0.033 0.000 2.112 42 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 42 Q C 2.116 177.948 176.000 -0.281 0.000 0.987 42 Q CA 1.584 57.364 55.803 -0.039 0.000 0.858 42 Q CB -0.159 28.645 28.738 0.109 0.000 0.905 42 Q HN 0.621 nan 8.270 nan 0.000 0.420 43 E N -0.092 120.031 120.200 -0.129 0.000 2.230 43 E HA -0.141 4.208 4.350 -0.000 0.000 0.192 43 E C 1.959 178.579 176.600 0.033 0.000 0.987 43 E CA 0.231 56.580 56.400 -0.084 0.000 0.841 43 E CB 0.100 29.929 29.700 0.215 0.000 0.783 43 E HN 0.213 nan 8.360 nan 0.000 0.481 44 R N 0.225 120.734 120.500 0.015 0.000 2.083 44 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 44 R C 2.141 178.419 176.300 -0.037 0.000 1.137 44 R CA 1.739 57.840 56.100 0.002 0.000 0.951 44 R CB -0.223 30.083 30.300 0.010 0.000 0.851 44 R HN 0.071 nan 8.270 nan 0.000 0.434 45 V N 0.965 120.843 119.914 -0.060 0.000 2.358 45 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 45 V C 2.474 178.510 176.094 -0.096 0.000 1.047 45 V CA 1.765 64.022 62.300 -0.072 0.000 1.035 45 V CB -0.658 31.126 31.823 -0.065 0.000 0.658 45 V HN 0.579 nan 8.190 nan 0.000 0.452 46 A N 0.178 122.905 122.820 -0.155 0.000 1.902 46 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 46 A C 2.426 180.060 177.584 0.082 0.000 1.181 46 A CA 2.110 54.093 52.037 -0.089 0.000 0.623 46 A CB -0.757 18.038 19.000 -0.342 0.000 0.818 46 A HN 0.564 nan 8.150 nan 0.000 0.443 47 A N -0.285 122.549 122.820 0.022 0.000 1.902 47 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 47 A C 2.109 179.559 177.584 -0.224 0.000 1.181 47 A CA 1.794 53.611 52.037 -0.368 0.000 0.623 47 A CB -0.418 18.310 19.000 -0.452 0.000 0.818 47 A HN 0.545 nan 8.150 nan 0.000 0.443 48 K N -0.772 119.556 120.400 -0.119 0.000 2.057 48 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 48 K C 2.420 178.983 176.600 -0.060 0.000 1.049 48 K CA 1.673 57.912 56.287 -0.081 0.000 0.931 48 K CB -0.160 32.306 32.500 -0.057 0.000 0.714 48 K HN 0.707 nan 8.250 nan 0.000 0.440 49 Q N 0.895 120.666 119.800 -0.048 0.000 2.046 49 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 49 Q C 2.063 178.058 176.000 -0.010 0.000 0.975 49 Q CA 1.298 57.085 55.803 -0.027 0.000 0.836 49 Q CB 0.101 28.824 28.738 -0.026 0.000 0.896 49 Q HN 0.076 nan 8.270 nan 0.000 0.428 50 V N 1.433 121.349 119.914 0.004 0.000 2.282 50 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 50 V C 2.405 178.485 176.094 -0.024 0.000 1.057 50 V CA 1.802 64.112 62.300 0.017 0.000 1.032 50 V CB -0.743 31.108 31.823 0.046 0.000 0.645 50 V HN 0.432 nan 8.190 nan 0.000 0.447 51 L N 1.220 122.400 121.223 -0.071 0.000 1.994 51 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 51 L C 2.747 179.609 176.870 -0.014 0.000 1.071 51 L CA 2.591 57.399 54.840 -0.054 0.000 0.745 51 L CB -0.914 41.100 42.059 -0.076 0.000 0.892 51 L HN 0.529 nan 8.230 nan 0.000 0.431 52 S N -1.616 114.076 115.700 -0.014 0.000 2.465 52 S HA -0.164 4.306 4.470 -0.000 0.000 0.241 52 S C 1.672 176.280 174.600 0.012 0.000 1.000 52 S CA 1.309 59.511 58.200 0.003 0.000 0.964 52 S CB -0.533 62.663 63.200 -0.006 0.000 0.763 52 S HN 0.608 nan 8.310 nan 0.000 0.512 53 E N 0.469 120.676 120.200 0.011 0.000 2.364 53 E HA 0.270 4.620 4.350 -0.000 0.000 0.196 53 E C 0.574 177.190 176.600 0.028 0.000 0.990 53 E CA 0.083 56.494 56.400 0.018 0.000 0.886 53 E CB -0.040 29.671 29.700 0.018 0.000 0.866 53 E HN 0.666 nan 8.360 nan 0.000 0.493 54 M N 1.319 120.935 119.600 0.027 0.000 2.245 54 M HA 0.040 4.520 4.480 -0.000 0.000 0.330 54 M C 0.941 177.269 176.300 0.048 0.000 1.098 54 M CA 0.255 55.575 55.300 0.033 0.000 1.172 54 M CB 0.303 32.918 32.600 0.025 0.000 1.467 54 M HN -0.124 nan 8.290 nan 0.000 0.454 55 T N -1.431 113.154 114.554 0.051 0.000 2.881 55 T HA 0.311 4.661 4.350 -0.000 0.000 0.278 55 T C 1.107 175.847 174.700 0.066 0.000 0.982 55 T CA -1.108 61.031 62.100 0.064 0.000 0.989 55 T CB 1.034 69.932 68.868 0.050 0.000 1.058 55 T HN 0.410 nan 8.240 nan 0.000 0.529 56 V N 1.588 121.542 119.914 0.065 0.000 2.287 56 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 56 V C 3.151 179.315 176.094 0.117 0.000 1.053 56 V CA 2.496 64.835 62.300 0.065 0.000 1.027 56 V CB -1.739 30.074 31.823 -0.017 0.000 0.646 56 V HN 1.087 nan 8.190 nan 0.000 0.447 57 A N -0.054 122.822 122.820 0.093 0.000 1.873 57 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 57 A C 2.025 179.672 177.584 0.105 0.000 1.193 57 A CA 2.355 54.491 52.037 0.166 0.000 0.629 57 A CB -0.881 18.175 19.000 0.094 0.000 0.826 57 A HN 0.550 nan 8.150 nan 0.000 0.447 58 D N -0.154 120.285 120.400 0.066 0.000 2.133 58 D HA -0.169 4.471 4.640 -0.000 0.000 0.192 58 D C 1.864 178.188 176.300 0.040 0.000 1.001 58 D CA 1.653 55.681 54.000 0.046 0.000 0.844 58 D CB -0.323 40.500 40.800 0.039 0.000 0.944 58 D HN 0.577 nan 8.370 nan 0.000 0.447 59 I N 0.029 120.627 120.570 0.046 0.000 2.333 59 I HA -0.115 4.055 4.170 -0.000 0.000 0.246 59 I C 2.590 178.723 176.117 0.026 0.000 1.106 59 I CA 0.288 61.608 61.300 0.033 0.000 1.411 59 I CB -0.191 37.831 38.000 0.038 0.000 1.082 59 I HN -0.088 nan 8.210 nan 0.000 0.420 60 R N 1.592 122.121 120.500 0.047 0.000 2.105 60 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 60 R C 1.270 177.547 176.300 -0.038 0.000 1.135 60 R CA 1.526 57.627 56.100 0.002 0.000 0.967 60 R CB -0.326 29.986 30.300 0.020 0.000 0.861 60 R HN 0.371 nan 8.270 nan 0.000 0.442 61 N N 0.870 119.564 118.700 -0.010 0.000 2.383 61 N HA -0.002 4.738 4.740 -0.000 0.000 0.192 61 N C -0.448 175.050 175.510 -0.018 0.000 1.141 61 N CA 0.329 53.364 53.050 -0.027 0.000 0.851 61 N CB 0.223 38.706 38.487 -0.007 0.000 0.976 61 N HN 0.196 nan 8.380 nan 0.000 0.465 62 N N 1.172 119.866 118.700 -0.011 0.000 2.723 62 N HA 0.192 4.931 4.740 -0.000 0.000 0.290 62 N C -2.769 172.732 175.510 -0.015 0.000 1.882 62 N CA -0.708 52.337 53.050 -0.009 0.000 0.851 62 N CB 2.030 40.517 38.487 0.001 0.000 1.234 62 N HN 0.106 nan 8.380 nan 0.000 0.491 63 P HA 0.058 nan 4.420 nan 0.000 0.277 63 P C 1.584 178.858 177.300 -0.043 0.000 1.240 63 P CA -0.374 62.705 63.100 -0.034 0.000 0.798 63 P CB 1.265 32.941 31.700 -0.040 0.000 0.979 64 V N 0.167 120.054 119.914 -0.045 0.000 2.469 64 V HA -0.102 4.018 4.120 -0.000 0.000 0.251 64 V C 0.895 176.939 176.094 -0.083 0.000 1.064 64 V CA 1.407 63.685 62.300 -0.037 0.000 1.066 64 V CB -1.184 30.630 31.823 -0.016 0.000 0.667 64 V HN 0.310 nan 8.190 nan 0.000 0.461 65 I N 0.626 121.109 120.570 -0.144 0.000 2.545 65 I HA 0.742 4.912 4.170 -0.000 0.000 0.292 65 I C 0.284 176.288 176.117 -0.190 0.000 1.040 65 I CA -0.519 60.623 61.300 -0.264 0.000 1.068 65 I CB 1.614 39.343 38.000 -0.452 0.000 1.251 65 I HN 0.151 nan 8.210 nan 0.000 0.424 66 A N 4.223 126.939 122.820 -0.173 0.000 2.445 66 A HA 0.124 4.444 4.320 -0.000 0.000 0.242 66 A C 0.806 178.354 177.584 -0.061 0.000 1.075 66 A CA 0.132 52.120 52.037 -0.082 0.000 0.777 66 A CB -0.062 18.901 19.000 -0.061 0.000 1.013 66 A HN 0.843 nan 8.150 nan 0.000 0.493 67 Y N 1.301 121.533 120.300 -0.113 0.000 2.030 67 Y HA -0.326 4.224 4.550 -0.000 0.000 0.272 67 Y C 2.457 178.298 175.900 -0.099 0.000 1.185 67 Y CA 2.942 60.979 58.100 -0.104 0.000 1.120 67 Y CB 0.113 38.519 38.460 -0.091 0.000 0.955 67 Y HN 0.801 nan 8.280 nan 0.000 0.495 68 E N -0.921 119.341 120.200 0.103 0.000 2.482 68 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 68 E C 0.748 177.302 176.600 -0.076 0.000 1.047 68 E CA 1.267 57.684 56.400 0.029 0.000 0.869 68 E CB -0.249 29.497 29.700 0.076 0.000 0.836 68 E HN 0.572 nan 8.360 nan 0.000 0.520 69 D N 0.590 120.920 120.400 -0.117 0.000 2.388 69 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 69 D C -0.489 175.694 176.300 -0.196 0.000 1.035 69 D CA 0.401 54.313 54.000 -0.147 0.000 0.875 69 D CB 0.445 41.139 40.800 -0.176 0.000 0.984 69 D HN 0.192 nan 8.370 nan 0.000 0.508 70 D N -0.553 119.706 120.400 -0.235 0.000 2.686 70 D HA 0.076 4.716 4.640 -0.000 0.000 0.249 70 D C 1.391 177.531 176.300 -0.265 0.000 1.260 70 D CA -0.528 53.326 54.000 -0.244 0.000 0.910 70 D CB 1.124 41.758 40.800 -0.276 0.000 1.323 70 D HN -0.006 nan 8.370 nan 0.000 0.561 71 C N 1.877 121.046 119.300 -0.218 0.000 2.419 71 C HA -0.020 4.440 4.460 -0.000 0.000 0.281 71 C C 2.095 176.948 174.990 -0.227 0.000 1.336 71 C CA 0.260 59.143 59.018 -0.225 0.000 1.770 71 C CB -1.162 26.483 27.740 -0.157 0.000 1.929 71 C HN 0.520 nan 8.230 nan 0.000 0.509 72 V N 1.536 121.334 119.914 -0.194 0.000 2.379 72 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 72 V C 2.901 178.886 176.094 -0.181 0.000 1.044 72 V CA 2.524 64.720 62.300 -0.174 0.000 1.036 72 V CB -1.242 30.493 31.823 -0.147 0.000 0.664 72 V HN 0.624 nan 8.190 nan 0.000 0.453 73 T N 0.049 114.484 114.554 -0.198 0.000 2.720 73 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 73 T C 2.064 176.639 174.700 -0.207 0.000 1.037 73 T CA 1.674 63.669 62.100 -0.174 0.000 1.144 73 T CB -0.243 68.524 68.868 -0.168 0.000 0.864 73 T HN 0.446 nan 8.240 nan 0.000 0.444 74 R N 0.165 120.417 120.500 -0.413 0.000 2.075 74 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 74 R C 2.413 178.580 176.300 -0.222 0.000 1.126 74 R CA 0.881 56.635 56.100 -0.577 0.000 0.963 74 R CB -0.658 29.106 30.300 -0.894 0.000 0.858 74 R HN 0.234 nan 8.270 nan 0.000 0.435 75 L N 1.290 122.373 121.223 -0.234 0.000 2.012 75 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 75 L C 2.109 178.897 176.870 -0.137 0.000 1.073 75 L CA 1.673 56.373 54.840 -0.233 0.000 0.748 75 L CB -0.282 41.598 42.059 -0.299 0.000 0.891 75 L HN 0.120 nan 8.230 nan 0.000 0.431 76 I N -1.241 119.264 120.570 -0.108 0.000 2.142 76 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 76 I C 2.468 178.560 176.117 -0.040 0.000 1.078 76 I CA 1.031 62.293 61.300 -0.064 0.000 1.343 76 I CB -0.406 37.555 38.000 -0.065 0.000 1.046 76 I HN 0.349 nan 8.210 nan 0.000 0.405 77 Q N 0.307 120.100 119.800 -0.012 0.000 2.119 77 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 77 Q C 1.669 177.673 176.000 0.006 0.000 0.972 77 Q CA 1.324 57.131 55.803 0.006 0.000 0.847 77 Q CB -0.395 28.415 28.738 0.119 0.000 0.903 77 Q HN 0.511 nan 8.270 nan 0.000 0.433 78 D N 0.721 121.151 120.400 0.051 0.000 2.312 78 D HA -0.088 4.552 4.640 -0.000 0.000 0.211 78 D C 0.663 176.968 176.300 0.008 0.000 0.964 78 D CA 0.722 54.746 54.000 0.040 0.000 0.877 78 D CB 0.015 40.846 40.800 0.051 0.000 0.924 78 D HN 0.163 nan 8.370 nan 0.000 0.515 79 D N -0.276 120.125 120.400 0.001 0.000 2.339 79 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 79 D C 0.132 176.415 176.300 -0.028 0.000 1.050 79 D CA 0.004 54.009 54.000 0.009 0.000 0.856 79 D CB 0.581 41.408 40.800 0.044 0.000 0.922 79 D HN -0.029 nan 8.370 nan 0.000 0.518 80 V N 2.114 121.995 119.914 -0.055 0.000 2.585 80 V HA -0.045 4.075 4.120 -0.000 0.000 0.296 80 V C 0.848 176.899 176.094 -0.072 0.000 1.035 80 V CA -0.483 61.767 62.300 -0.085 0.000 1.084 80 V CB 0.732 32.468 31.823 -0.144 0.000 0.953 80 V HN 0.144 nan 8.190 nan 0.000 0.483 81 N N 4.718 123.367 118.700 -0.084 0.000 2.399 81 N HA 0.025 4.765 4.740 -0.000 0.000 0.259 81 N C 0.974 176.451 175.510 -0.056 0.000 1.160 81 N CA -0.161 52.843 53.050 -0.075 0.000 0.946 81 N CB 1.012 39.423 38.487 -0.128 0.000 1.156 81 N HN 0.590 nan 8.380 nan 0.000 0.489 82 E N 2.161 122.354 120.200 -0.011 0.000 2.274 82 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 82 E C 1.069 177.707 176.600 0.064 0.000 0.996 82 E CA 0.881 57.306 56.400 0.041 0.000 0.840 82 E CB -0.019 29.692 29.700 0.019 0.000 0.772 82 E HN 0.601 nan 8.360 nan 0.000 0.491 83 T N 1.000 115.584 114.554 0.050 0.000 2.777 83 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 83 T C 1.925 176.653 174.700 0.046 0.000 1.040 83 T CA 1.338 63.490 62.100 0.086 0.000 1.141 83 T CB -0.070 68.905 68.868 0.177 0.000 0.868 83 T HN 0.271 nan 8.240 nan 0.000 0.444 84 A N 0.414 123.150 122.820 -0.140 0.000 1.930 84 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 84 A C 2.075 179.485 177.584 -0.289 0.000 1.175 84 A CA 1.285 53.045 52.037 -0.461 0.000 0.627 84 A CB -0.923 17.437 19.000 -1.067 0.000 0.815 84 A HN 0.596 nan 8.150 nan 0.000 0.443 85 Y N 1.449 121.584 120.300 -0.274 0.000 2.181 85 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 85 Y C 1.955 177.724 175.900 -0.218 0.000 1.146 85 Y CA 2.008 59.965 58.100 -0.238 0.000 1.164 85 Y CB -0.253 38.105 38.460 -0.171 0.000 0.982 85 Y HN 0.306 nan 8.280 nan 0.000 0.515 86 N N 0.375 118.928 118.700 -0.244 0.000 2.381 86 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 86 N C 1.549 176.871 175.510 -0.313 0.000 1.025 86 N CA 1.318 54.197 53.050 -0.285 0.000 0.888 86 N CB -0.250 38.190 38.487 -0.080 0.000 0.965 86 N HN 0.616 nan 8.380 nan 0.000 0.438 87 Q N -0.151 119.466 119.800 -0.305 0.000 2.245 87 Q HA 0.078 4.418 4.340 -0.000 0.000 0.201 87 Q C 1.677 177.327 176.000 -0.584 0.000 0.955 87 Q CA 0.736 56.360 55.803 -0.298 0.000 0.870 87 Q CB 0.253 28.881 28.738 -0.183 0.000 0.945 87 Q HN 0.562 nan 8.270 nan 0.000 0.461 88 I N -3.033 117.033 120.570 -0.839 0.000 4.227 88 I HA 0.127 4.297 4.170 -0.000 0.000 0.334 88 I C 1.554 177.151 176.117 -0.867 0.000 1.341 88 I CA -0.185 60.278 61.300 -1.395 0.000 1.123 88 I CB 0.165 37.271 38.000 -1.490 0.000 1.097 88 I HN -0.103 nan 8.210 nan 0.000 0.399 89 K N 0.870 120.818 120.400 -0.753 0.000 2.280 89 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 89 K C 0.968 177.405 176.600 -0.272 0.000 1.047 89 K CA 1.554 57.438 56.287 -0.671 0.000 0.942 89 K CB -0.452 31.422 32.500 -1.045 0.000 0.739 89 K HN 0.285 nan 8.250 nan 0.000 0.457 90 N N -0.164 118.430 118.700 -0.178 0.000 2.280 90 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 90 N C -0.738 174.881 175.510 0.182 0.000 1.109 90 N CA 0.123 53.177 53.050 0.007 0.000 0.855 90 N CB 0.130 38.628 38.487 0.018 0.000 0.974 90 N HN 0.186 nan 8.380 nan 0.000 0.482 91 W N 2.666 123.908 121.300 -0.098 0.000 2.190 91 W HA 0.141 4.801 4.660 -0.000 0.000 0.330 91 W C 1.220 177.714 176.519 -0.042 0.000 1.299 91 W CA -1.360 55.942 57.345 -0.071 0.000 1.215 91 W CB -0.052 29.352 29.460 -0.093 0.000 1.147 91 W HN -0.126 nan 8.180 nan 0.000 0.563 92 S N 2.762 118.561 115.700 0.165 0.000 2.593 92 S HA 0.151 4.621 4.470 -0.000 0.000 0.269 92 S C 1.103 175.778 174.600 0.125 0.000 1.334 92 S CA -0.684 57.577 58.200 0.102 0.000 1.015 92 S CB 0.949 64.175 63.200 0.043 0.000 0.912 92 S HN 0.325 nan 8.310 nan 0.000 0.541 93 I N 1.499 122.126 120.570 0.096 0.000 2.361 93 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 93 I C 2.740 178.907 176.117 0.083 0.000 1.133 93 I CA 1.352 62.713 61.300 0.101 0.000 1.413 93 I CB -2.009 36.035 38.000 0.072 0.000 1.073 93 I HN 0.904 nan 8.210 nan 0.000 0.424 94 S N 0.841 116.569 115.700 0.047 0.000 2.359 94 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 94 S C 1.905 176.514 174.600 0.014 0.000 1.035 94 S CA 1.750 59.963 58.200 0.022 0.000 1.018 94 S CB -0.095 63.105 63.200 0.000 0.000 0.876 94 S HN 0.506 nan 8.310 nan 0.000 0.448 95 E N -0.010 120.183 120.200 -0.012 0.000 2.150 95 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 95 E C 1.980 178.549 176.600 -0.052 0.000 0.985 95 E CA 0.982 57.314 56.400 -0.113 0.000 0.814 95 E CB -0.183 29.357 29.700 -0.266 0.000 0.752 95 E HN 0.396 nan 8.360 nan 0.000 0.466 96 L N 1.297 122.607 121.223 0.145 0.000 2.109 96 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 96 L C 2.289 179.329 176.870 0.285 0.000 1.086 96 L CA 1.636 56.671 54.840 0.325 0.000 0.760 96 L CB -0.375 41.892 42.059 0.345 0.000 0.910 96 L HN -0.081 nan 8.230 nan 0.000 0.437 97 R N -0.218 120.394 120.500 0.186 0.000 2.083 97 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 97 R C 2.088 178.473 176.300 0.141 0.000 1.137 97 R CA 2.173 58.368 56.100 0.158 0.000 0.951 97 R CB -0.321 30.029 30.300 0.084 0.000 0.851 97 R HN 0.537 nan 8.270 nan 0.000 0.434 98 E N -0.799 119.457 120.200 0.093 0.000 2.150 98 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 98 E C 1.747 178.400 176.600 0.087 0.000 0.985 98 E CA 1.151 57.585 56.400 0.057 0.000 0.814 98 E CB -0.224 29.477 29.700 0.002 0.000 0.752 98 E HN 0.418 nan 8.360 nan 0.000 0.466 99 Y N 1.350 121.641 120.300 -0.015 0.000 2.128 99 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 99 Y C 2.159 178.125 175.900 0.110 0.000 1.154 99 Y CA 1.294 59.408 58.100 0.022 0.000 1.149 99 Y CB -0.335 38.151 38.460 0.043 0.000 0.976 99 Y HN -0.197 nan 8.280 nan 0.000 0.505 100 V N 0.597 120.629 119.914 0.195 0.000 2.407 100 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 100 V C 2.312 178.453 176.094 0.078 0.000 1.055 100 V CA 2.056 64.434 62.300 0.130 0.000 1.049 100 V CB -0.636 31.360 31.823 0.289 0.000 0.662 100 V HN 0.463 nan 8.190 nan 0.000 0.455 101 L N -0.377 120.914 121.223 0.113 0.000 2.492 101 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 101 L C 1.398 178.341 176.870 0.123 0.000 1.132 101 L CA 0.134 55.067 54.840 0.156 0.000 0.850 101 L CB -0.102 42.033 42.059 0.127 0.000 0.966 101 L HN 0.283 nan 8.230 nan 0.000 0.454 102 S N 0.023 115.736 115.700 0.021 0.000 2.549 102 S HA -0.031 4.439 4.470 -0.000 0.000 0.283 102 S C 0.904 175.517 174.600 0.023 0.000 1.320 102 S CA -0.612 57.589 58.200 0.001 0.000 1.058 102 S CB 0.664 63.831 63.200 -0.055 0.000 0.882 102 S HN 0.181 nan 8.310 nan 0.000 0.498 103 D N 2.543 122.975 120.400 0.054 0.000 2.348 103 D HA -0.021 4.619 4.640 -0.000 0.000 0.216 103 D C 1.075 177.386 176.300 0.019 0.000 0.970 103 D CA 0.654 54.693 54.000 0.065 0.000 0.889 103 D CB 0.172 41.021 40.800 0.081 0.000 0.912 103 D HN 0.644 nan 8.370 nan 0.000 0.524 104 E N 0.022 120.219 120.200 -0.005 0.000 2.479 104 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 104 E C 0.248 176.825 176.600 -0.037 0.000 1.049 104 E CA 0.216 56.611 56.400 -0.008 0.000 0.870 104 E CB 0.155 29.858 29.700 0.004 0.000 0.944 104 E HN 0.042 nan 8.360 nan 0.000 0.492 105 T N 2.280 116.770 114.554 -0.106 0.000 2.728 105 T HA 0.226 4.576 4.350 -0.000 0.000 0.296 105 T C 0.401 175.038 174.700 -0.104 0.000 0.940 105 T CA -0.326 61.656 62.100 -0.197 0.000 1.013 105 T CB 0.952 69.510 68.868 -0.517 0.000 0.912 105 T HN 0.077 nan 8.240 nan 0.000 0.484 106 S N 2.523 118.197 115.700 -0.043 0.000 2.669 106 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 106 S C 1.634 176.231 174.600 -0.004 0.000 1.225 106 S CA -0.929 57.263 58.200 -0.013 0.000 0.991 106 S CB 0.776 63.983 63.200 0.012 0.000 0.987 106 S HN 0.290 nan 8.310 nan 0.000 0.552 107 V N 1.162 121.076 119.914 -0.000 0.000 2.324 107 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 107 V C 2.140 178.256 176.094 0.037 0.000 1.060 107 V CA 2.367 64.673 62.300 0.009 0.000 1.042 107 V CB -0.993 30.832 31.823 0.004 0.000 0.650 107 V HN 0.837 nan 8.190 nan 0.000 0.450 108 D N -0.390 120.037 120.400 0.044 0.000 2.144 108 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 108 D C 1.940 178.306 176.300 0.110 0.000 0.978 108 D CA 1.088 55.128 54.000 0.066 0.000 0.833 108 D CB -0.313 40.516 40.800 0.048 0.000 0.961 108 D HN 0.430 nan 8.370 nan 0.000 0.470 109 D N 0.628 121.097 120.400 0.115 0.000 2.092 109 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 109 D C 2.286 178.740 176.300 0.256 0.000 0.994 109 D CA 0.534 54.653 54.000 0.198 0.000 0.828 109 D CB -0.240 40.662 40.800 0.171 0.000 0.963 109 D HN 0.253 nan 8.370 nan 0.000 0.450 110 I N 1.140 121.812 120.570 0.170 0.000 2.361 110 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 110 I C 2.445 178.640 176.117 0.130 0.000 1.133 110 I CA 0.737 62.138 61.300 0.168 0.000 1.413 110 I CB -0.491 37.553 38.000 0.074 0.000 1.073 110 I HN -0.092 nan 8.210 nan 0.000 0.424 111 A N 0.838 123.730 122.820 0.121 0.000 1.940 111 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 111 A C 2.262 179.940 177.584 0.156 0.000 1.176 111 A CA 1.627 53.730 52.037 0.109 0.000 0.631 111 A CB -0.853 18.208 19.000 0.102 0.000 0.814 111 A HN 0.469 nan 8.150 nan 0.000 0.446 112 F N 0.337 120.314 119.950 0.045 0.000 2.219 112 F HA -0.050 4.477 4.527 -0.000 0.000 0.294 112 F C 2.528 178.339 175.800 0.018 0.000 1.086 112 F CA 1.771 59.788 58.000 0.028 0.000 1.330 112 F CB -0.117 38.900 39.000 0.028 0.000 1.047 112 F HN 0.184 nan 8.300 nan 0.000 0.495 113 T N 1.425 116.001 114.554 0.037 0.000 2.720 113 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 113 T C 1.835 176.452 174.700 -0.137 0.000 1.037 113 T CA 1.852 63.895 62.100 -0.095 0.000 1.144 113 T CB -0.447 68.487 68.868 0.110 0.000 0.864 113 T HN 0.398 nan 8.240 nan 0.000 0.444 114 R N 1.696 122.167 120.500 -0.048 0.000 2.193 114 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 114 R C 1.938 178.177 176.300 -0.101 0.000 1.110 114 R CA 1.313 57.383 56.100 -0.051 0.000 0.988 114 R CB -0.334 29.952 30.300 -0.023 0.000 0.871 114 R HN 0.267 nan 8.270 nan 0.000 0.458 115 K N 0.424 120.721 120.400 -0.171 0.000 2.362 115 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 115 K C 1.651 178.131 176.600 -0.201 0.000 1.046 115 K CA 1.072 57.245 56.287 -0.190 0.000 0.952 115 K CB 0.093 32.445 32.500 -0.246 0.000 0.753 115 K HN 0.490 nan 8.250 nan 0.000 0.466 116 G N 0.746 109.408 108.800 -0.231 0.000 3.141 116 G HA2 0.129 4.089 3.960 -0.000 0.000 0.218 116 G HA3 0.129 4.089 3.960 -0.000 0.000 0.218 116 G C 0.284 175.172 174.900 -0.020 0.000 1.170 116 G CA -0.237 44.786 45.100 -0.128 0.000 0.769 116 G HN -0.009 nan 8.290 nan 0.000 0.546 117 L N 1.236 122.428 121.223 -0.052 0.000 2.360 117 L HA 0.536 4.876 4.340 -0.000 0.000 0.271 117 L C 0.627 177.481 176.870 -0.026 0.000 1.057 117 L CA -0.794 54.037 54.840 -0.014 0.000 0.803 117 L CB 1.868 43.920 42.059 -0.012 0.000 1.207 117 L HN 0.068 nan 8.230 nan 0.000 0.445 118 T N -2.825 111.719 114.554 -0.016 0.000 2.950 118 T HA 0.267 4.617 4.350 -0.000 0.000 0.288 118 T C 0.914 175.611 174.700 -0.006 0.000 1.035 118 T CA -0.701 61.383 62.100 -0.027 0.000 1.028 118 T CB 1.671 70.510 68.868 -0.048 0.000 1.109 118 T HN 0.473 nan 8.240 nan 0.000 0.514 119 S N 0.519 116.212 115.700 -0.011 0.000 2.374 119 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 119 S C 1.869 176.472 174.600 0.005 0.000 1.037 119 S CA 1.680 59.879 58.200 -0.002 0.000 1.024 119 S CB -0.530 62.652 63.200 -0.031 0.000 0.861 119 S HN 0.841 nan 8.310 nan 0.000 0.456 120 E N 0.767 120.964 120.200 -0.005 0.000 2.085 120 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 120 E C 2.112 178.728 176.600 0.027 0.000 0.994 120 E CA 1.052 57.454 56.400 0.003 0.000 0.801 120 E CB -0.393 29.304 29.700 -0.006 0.000 0.743 120 E HN 0.324 nan 8.360 nan 0.000 0.453 121 V N -0.013 119.921 119.914 0.034 0.000 2.358 121 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 121 V C 2.236 178.379 176.094 0.083 0.000 1.047 121 V CA 1.249 63.584 62.300 0.058 0.000 1.035 121 V CB -0.520 31.339 31.823 0.060 0.000 0.658 121 V HN 0.134 nan 8.190 nan 0.000 0.452 122 V N 0.610 120.569 119.914 0.075 0.000 2.282 122 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 122 V C 2.785 178.970 176.094 0.152 0.000 1.057 122 V CA 2.340 64.701 62.300 0.103 0.000 1.032 122 V CB -1.233 30.632 31.823 0.070 0.000 0.645 122 V HN 0.572 nan 8.190 nan 0.000 0.447 123 A N -0.110 122.773 122.820 0.106 0.000 1.883 123 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 123 A C 2.448 180.089 177.584 0.096 0.000 1.186 123 A CA 2.441 54.537 52.037 0.099 0.000 0.624 123 A CB -0.965 18.063 19.000 0.046 0.000 0.822 123 A HN 0.633 nan 8.150 nan 0.000 0.444 124 A N -0.649 122.216 122.820 0.076 0.000 1.940 124 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 124 A C 2.246 179.878 177.584 0.080 0.000 1.176 124 A CA 1.948 54.020 52.037 0.058 0.000 0.631 124 A CB -0.975 18.055 19.000 0.050 0.000 0.814 124 A HN 0.440 nan 8.150 nan 0.000 0.446 125 V N -0.196 119.800 119.914 0.136 0.000 2.295 125 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 125 V C 3.054 179.219 176.094 0.118 0.000 1.049 125 V CA 1.933 64.335 62.300 0.170 0.000 1.024 125 V CB -1.339 30.659 31.823 0.293 0.000 0.648 125 V HN 0.616 nan 8.190 nan 0.000 0.447 126 A N -0.273 122.661 122.820 0.190 0.000 1.978 126 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 126 A C 2.243 179.815 177.584 -0.021 0.000 1.170 126 A CA 2.089 54.155 52.037 0.049 0.000 0.636 126 A CB -0.479 18.656 19.000 0.224 0.000 0.810 126 A HN 0.576 nan 8.150 nan 0.000 0.448 127 K N -0.393 120.017 120.400 0.018 0.000 2.288 127 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 127 K C 1.246 177.831 176.600 -0.025 0.000 1.048 127 K CA 1.315 57.600 56.287 -0.003 0.000 0.956 127 K CB -0.187 32.312 32.500 -0.001 0.000 0.746 127 K HN 0.825 nan 8.250 nan 0.000 0.461 128 I N -2.803 117.750 120.570 -0.028 0.000 3.877 128 I HA 0.242 4.412 4.170 -0.000 0.000 0.332 128 I C -0.440 175.643 176.117 -0.057 0.000 1.525 128 I CA -0.712 60.568 61.300 -0.034 0.000 1.146 128 I CB 0.202 38.191 38.000 -0.017 0.000 1.137 128 I HN -0.154 nan 8.210 nan 0.000 0.424 129 C N 2.003 121.244 119.300 -0.099 0.000 2.355 129 C HA 0.581 5.041 4.460 -0.000 0.000 0.332 129 C C 1.341 176.268 174.990 -0.106 0.000 1.255 129 C CA -0.338 58.594 59.018 -0.143 0.000 1.792 129 C CB 1.259 28.810 27.740 -0.316 0.000 2.300 129 C HN 0.711 nan 8.230 nan 0.000 0.515 130 S N 3.290 118.943 115.700 -0.078 0.000 2.606 130 S HA 0.083 4.553 4.470 -0.000 0.000 0.257 130 S C 0.980 175.548 174.600 -0.054 0.000 1.327 130 S CA 0.096 58.265 58.200 -0.052 0.000 0.984 130 S CB 0.412 63.590 63.200 -0.036 0.000 0.941 130 S HN 0.734 nan 8.310 nan 0.000 0.576 131 N N 1.085 119.770 118.700 -0.025 0.000 2.120 131 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 131 N C 1.938 177.452 175.510 0.006 0.000 1.024 131 N CA 1.678 54.724 53.050 -0.007 0.000 0.852 131 N CB -1.176 37.315 38.487 0.008 0.000 1.003 131 N HN 0.782 nan 8.380 nan 0.000 0.424 132 A N 0.848 123.671 122.820 0.005 0.000 1.930 132 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 132 A C 1.696 179.306 177.584 0.043 0.000 1.175 132 A CA 1.477 53.531 52.037 0.027 0.000 0.627 132 A CB -0.381 18.622 19.000 0.005 0.000 0.815 132 A HN 0.133 nan 8.150 nan 0.000 0.443 133 D N 0.266 120.660 120.400 -0.009 0.000 2.117 133 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 133 D C 1.943 178.206 176.300 -0.062 0.000 0.987 133 D CA 1.143 55.128 54.000 -0.026 0.000 0.829 133 D CB -0.359 40.382 40.800 -0.099 0.000 0.961 133 D HN 0.465 nan 8.370 nan 0.000 0.460 134 L N 0.285 121.422 121.223 -0.144 0.000 2.083 134 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 134 L C 2.514 179.458 176.870 0.122 0.000 1.083 134 L CA 0.658 55.386 54.840 -0.187 0.000 0.752 134 L CB -0.248 41.738 42.059 -0.122 0.000 0.899 134 L HN 0.004 nan 8.230 nan 0.000 0.433 135 I N -1.690 118.960 120.570 0.133 0.000 2.233 135 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 135 I C 2.480 178.721 176.117 0.208 0.000 1.093 135 I CA 1.321 62.732 61.300 0.184 0.000 1.380 135 I CB -0.259 37.824 38.000 0.139 0.000 1.067 135 I HN 0.129 nan 8.210 nan 0.000 0.413 136 Y N 1.480 121.830 120.300 0.084 0.000 2.220 136 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 136 Y C 2.413 178.380 175.900 0.113 0.000 1.129 136 Y CA 1.477 59.624 58.100 0.079 0.000 1.161 136 Y CB -0.703 37.784 38.460 0.044 0.000 0.997 136 Y HN 0.073 nan 8.280 nan 0.000 0.522 137 G N -0.040 108.919 108.800 0.265 0.000 2.446 137 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 137 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 137 G C 1.832 176.863 174.900 0.218 0.000 1.168 137 G CA 1.113 46.387 45.100 0.291 0.000 0.771 137 G HN 0.574 nan 8.290 nan 0.000 0.551 138 A N 0.688 123.689 122.820 0.301 0.000 1.933 138 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 138 A C 2.206 179.807 177.584 0.028 0.000 1.175 138 A CA 2.384 54.479 52.037 0.096 0.000 0.628 138 A CB -0.363 18.703 19.000 0.110 0.000 0.814 138 A HN 0.391 nan 8.150 nan 0.000 0.444 139 K N 1.160 121.574 120.400 0.023 0.000 2.148 139 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 139 K C 1.651 178.181 176.600 -0.116 0.000 1.050 139 K CA 1.814 58.078 56.287 -0.038 0.000 0.942 139 K CB -0.200 32.249 32.500 -0.085 0.000 0.724 139 K HN 0.598 nan 8.250 nan 0.000 0.446 140 K N -0.185 120.105 120.400 -0.183 0.000 2.476 140 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 140 K C -0.069 176.478 176.600 -0.087 0.000 1.025 140 K CA 0.176 56.364 56.287 -0.164 0.000 1.138 140 K CB 0.134 32.498 32.500 -0.226 0.000 0.860 140 K HN 0.098 nan 8.250 nan 0.000 0.515 141 M N 3.083 122.638 119.600 -0.076 0.000 2.854 141 M HA 0.284 4.764 4.480 -0.000 0.000 0.203 141 M C -2.582 173.680 176.300 -0.064 0.000 1.069 141 M CA -1.830 53.425 55.300 -0.075 0.000 0.803 141 M CB 1.253 33.782 32.600 -0.119 0.000 1.380 141 M HN -0.117 nan 8.290 nan 0.000 0.494 142 P HA 0.187 nan 4.420 nan 0.000 0.269 142 P C -0.617 176.672 177.300 -0.020 0.000 1.209 142 P CA -0.098 62.994 63.100 -0.014 0.000 0.776 142 P CB 1.523 33.223 31.700 -0.000 0.000 0.876 143 V N 4.422 124.327 119.914 -0.015 0.000 2.524 143 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 143 V C 0.153 176.240 176.094 -0.012 0.000 1.035 143 V CA -0.372 61.917 62.300 -0.019 0.000 0.867 143 V CB 1.553 33.352 31.823 -0.039 0.000 1.004 143 V HN 0.399 nan 8.190 nan 0.000 0.426 144 I N 5.746 126.317 120.570 0.003 0.000 2.404 144 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 144 I C -0.213 175.923 176.117 0.032 0.000 0.992 144 I CA -0.492 60.816 61.300 0.013 0.000 1.149 144 I CB 1.736 39.752 38.000 0.028 0.000 1.315 144 I HN 0.413 nan 8.210 nan 0.000 0.446 145 K N 4.317 124.745 120.400 0.047 0.000 2.433 145 K HA 0.644 4.964 4.320 -0.000 0.000 0.252 145 K C -1.154 175.623 176.600 0.295 0.000 1.015 145 K CA -1.179 55.194 56.287 0.144 0.000 0.860 145 K CB 2.326 34.906 32.500 0.133 0.000 1.359 145 K HN 0.321 nan 8.250 nan 0.000 0.452 146 K N -0.028 120.563 120.400 0.319 0.000 2.565 146 K HA 0.609 4.929 4.320 -0.000 0.000 0.249 146 K C -0.902 175.609 176.600 -0.149 0.000 0.958 146 K CA -0.331 56.053 56.287 0.162 0.000 0.806 146 K CB 1.530 34.069 32.500 0.065 0.000 1.194 146 K HN 0.593 nan 8.250 nan 0.000 0.434 147 A N 3.215 125.645 122.820 -0.650 0.000 2.759 147 A HA 0.297 4.617 4.320 -0.000 0.000 0.214 147 A C 0.613 177.981 177.584 -0.360 0.000 2.342 147 A CA 0.026 51.651 52.037 -0.686 0.000 1.364 147 A CB -0.120 18.144 19.000 -1.226 0.000 1.221 147 A HN 0.731 nan 8.150 nan 0.000 0.468 148 N N -0.088 118.400 118.700 -0.352 0.000 2.322 148 N HA 0.088 4.828 4.740 -0.000 0.000 0.181 148 N C -0.057 175.386 175.510 -0.111 0.000 1.088 148 N CA 1.087 54.033 53.050 -0.174 0.000 0.885 148 N CB 0.434 38.837 38.487 -0.139 0.000 1.013 148 N HN 0.688 nan 8.380 nan 0.000 0.472 149 T N -1.881 112.590 114.554 -0.140 0.000 2.932 149 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 149 T C -0.102 174.652 174.700 0.092 0.000 1.039 149 T CA -0.639 61.464 62.100 0.006 0.000 1.024 149 T CB 2.078 70.965 68.868 0.032 0.000 1.090 149 T HN -0.226 nan 8.240 nan 0.000 0.496 150 T N 2.167 116.795 114.554 0.122 0.000 2.767 150 T HA 0.593 4.943 4.350 -0.000 0.000 0.288 150 T C -0.375 174.404 174.700 0.131 0.000 0.963 150 T CA -0.536 61.655 62.100 0.152 0.000 1.019 150 T CB 0.441 69.366 68.868 0.095 0.000 0.923 150 T HN 0.670 nan 8.240 nan 0.000 0.468 151 I N 1.422 122.058 120.570 0.110 0.000 2.646 151 I HA 0.591 4.761 4.170 -0.000 0.000 0.299 151 I C 0.857 176.949 176.117 -0.041 0.000 1.036 151 I CA 0.178 61.452 61.300 -0.044 0.000 1.074 151 I CB 1.432 39.245 38.000 -0.311 0.000 1.258 151 I HN 0.818 nan 8.210 nan 0.000 0.430 152 G N 6.060 114.846 108.800 -0.023 0.000 2.195 152 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.224 152 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.224 152 G C 0.183 175.101 174.900 0.029 0.000 0.990 152 G CA -0.138 44.963 45.100 0.002 0.000 0.639 152 G HN 0.521 nan 8.290 nan 0.000 0.514 153 I N 2.945 123.538 120.570 0.039 0.000 2.598 153 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 153 I C -1.646 174.504 176.117 0.056 0.000 1.140 153 I CA -1.657 59.670 61.300 0.046 0.000 1.420 153 I CB 0.709 38.740 38.000 0.052 0.000 1.387 153 I HN -0.094 nan 8.210 nan 0.000 0.553 154 P HA 0.021 nan 4.420 nan 0.000 0.262 154 P C 0.754 178.089 177.300 0.057 0.000 1.182 154 P CA 0.655 63.785 63.100 0.050 0.000 0.761 154 P CB 0.588 32.307 31.700 0.031 0.000 0.795 155 G N 1.254 110.095 108.800 0.068 0.000 2.176 155 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.232 155 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.232 155 G C 0.231 175.189 174.900 0.096 0.000 0.986 155 G CA 0.247 45.389 45.100 0.070 0.000 0.643 155 G HN 0.851 nan 8.290 nan 0.000 0.522 156 T N -2.315 112.310 114.554 0.119 0.000 2.926 156 T HA 0.785 5.135 4.350 -0.000 0.000 0.289 156 T C -0.916 173.930 174.700 0.244 0.000 1.054 156 T CA -0.724 61.468 62.100 0.154 0.000 1.015 156 T CB 2.907 71.843 68.868 0.114 0.000 1.167 156 T HN 1.282 nan 8.240 nan 0.000 0.526 157 F N 0.674 120.656 119.950 0.054 0.000 2.722 157 F HA 0.553 5.080 4.527 -0.000 0.000 0.336 157 F C -0.659 175.176 175.800 0.059 0.000 1.216 157 F CA -0.327 57.704 58.000 0.051 0.000 1.065 157 F CB 1.700 40.729 39.000 0.049 0.000 1.325 157 F HN 0.814 nan 8.300 nan 0.000 0.524 158 S N 3.104 118.575 115.700 -0.381 0.000 2.745 158 S HA 0.976 5.446 4.470 -0.000 0.000 0.292 158 S C -0.878 173.503 174.600 -0.366 0.000 1.133 158 S CA -0.425 57.605 58.200 -0.283 0.000 0.998 158 S CB 1.790 64.851 63.200 -0.232 0.000 1.087 158 S HN 0.867 nan 8.310 nan 0.000 0.551 159 A N 1.222 123.911 122.820 -0.218 0.000 2.488 159 A HA 0.619 4.939 4.320 -0.000 0.000 0.295 159 A C -0.699 176.817 177.584 -0.113 0.000 1.045 159 A CA -0.750 51.227 52.037 -0.099 0.000 0.703 159 A CB 0.997 20.004 19.000 0.011 0.000 1.271 159 A HN 0.759 nan 8.150 nan 0.000 0.400 160 R N 2.667 123.156 120.500 -0.018 0.000 2.347 160 R HA 0.477 4.817 4.340 -0.000 0.000 0.304 160 R C -1.105 175.220 176.300 0.041 0.000 1.072 160 R CA -0.313 55.761 56.100 -0.043 0.000 0.980 160 R CB 0.390 30.703 30.300 0.021 0.000 0.986 160 R HN 0.730 nan 8.270 nan 0.000 0.448 161 L N 4.493 125.725 121.223 0.015 0.000 2.281 161 L HA 0.182 4.522 4.340 -0.000 0.000 0.285 161 L C -0.344 176.581 176.870 0.091 0.000 1.074 161 L CA 0.011 54.923 54.840 0.120 0.000 0.817 161 L CB 1.009 43.083 42.059 0.026 0.000 1.168 161 L HN 0.730 nan 8.230 nan 0.000 0.434 162 Q N 7.279 127.162 119.800 0.138 0.000 2.644 162 Q HA 0.363 4.703 4.340 -0.000 0.000 0.245 162 Q C -2.363 173.683 176.000 0.075 0.000 1.064 162 Q CA -1.664 54.182 55.803 0.072 0.000 0.860 162 Q CB 1.136 29.907 28.738 0.055 0.000 1.145 162 Q HN 0.310 nan 8.270 nan 0.000 0.515 163 P HA 0.207 nan 4.420 nan 0.000 0.208 163 P C -1.071 176.250 177.300 0.035 0.000 1.863 163 P CA -0.391 62.748 63.100 0.065 0.000 1.037 163 P CB 0.118 31.840 31.700 0.036 0.000 1.881 164 N N 1.444 120.164 118.700 0.034 0.000 2.530 164 N HA 0.286 5.026 4.740 -0.000 0.000 0.277 164 N C -0.457 175.070 175.510 0.029 0.000 1.168 164 N CA 0.314 53.380 53.050 0.027 0.000 0.979 164 N CB 0.810 39.319 38.487 0.038 0.000 1.141 164 N HN 0.236 nan 8.380 nan 0.000 0.459 165 D N -1.771 118.644 120.400 0.024 0.000 2.879 165 D HA 0.197 4.837 4.640 -0.000 0.000 0.236 165 D C 0.905 177.218 176.300 0.021 0.000 1.171 165 D CA -0.599 53.416 54.000 0.025 0.000 0.868 165 D CB 1.187 42.002 40.800 0.026 0.000 1.598 165 D HN 0.450 nan 8.370 nan 0.000 0.497 166 T N 1.058 115.623 114.554 0.020 0.000 2.881 166 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 166 T C 1.236 175.944 174.700 0.014 0.000 1.068 166 T CA 0.999 63.108 62.100 0.016 0.000 1.131 166 T CB -0.032 68.844 68.868 0.013 0.000 0.871 166 T HN 0.424 nan 8.240 nan 0.000 0.479 167 R N 0.454 120.963 120.500 0.015 0.000 2.472 167 R HA 0.229 4.569 4.340 -0.000 0.000 0.279 167 R C -0.195 176.114 176.300 0.014 0.000 0.953 167 R CA 0.127 56.236 56.100 0.014 0.000 1.088 167 R CB 0.381 30.690 30.300 0.015 0.000 1.197 167 R HN 0.176 nan 8.270 nan 0.000 0.536 168 D N 1.489 121.898 120.400 0.015 0.000 2.837 168 D HA -0.206 4.434 4.640 -0.000 0.000 0.230 168 D C -0.638 175.674 176.300 0.019 0.000 1.152 168 D CA 1.225 55.234 54.000 0.015 0.000 0.736 168 D CB -0.805 40.002 40.800 0.011 0.000 1.084 168 D HN 0.394 nan 8.370 nan 0.000 0.429 169 D N 0.531 120.944 120.400 0.023 0.000 2.371 169 D HA 0.082 4.722 4.640 -0.000 0.000 0.256 169 D C 1.807 178.127 176.300 0.034 0.000 1.193 169 D CA 0.035 54.052 54.000 0.028 0.000 0.881 169 D CB 1.355 42.173 40.800 0.030 0.000 1.143 169 D HN 0.071 nan 8.370 nan 0.000 0.473 170 V N 2.369 122.304 119.914 0.036 0.000 2.720 170 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 170 V C 1.885 178.014 176.094 0.058 0.000 1.082 170 V CA 1.045 63.369 62.300 0.040 0.000 1.101 170 V CB -0.438 31.410 31.823 0.041 0.000 0.693 170 V HN 0.483 nan 8.190 nan 0.000 0.479 171 Q N 0.987 120.827 119.800 0.067 0.000 2.096 171 Q HA -0.086 4.254 4.340 -0.000 0.000 0.197 171 Q C 2.612 178.666 176.000 0.090 0.000 0.964 171 Q CA 1.928 57.785 55.803 0.090 0.000 0.838 171 Q CB -0.509 28.276 28.738 0.078 0.000 0.906 171 Q HN 0.745 nan 8.270 nan 0.000 0.444 172 S N 0.668 116.408 115.700 0.066 0.000 2.368 172 S HA -0.080 4.389 4.470 -0.000 0.000 0.224 172 S C 2.072 176.709 174.600 0.061 0.000 1.029 172 S CA 0.527 58.765 58.200 0.064 0.000 0.988 172 S CB -0.156 63.073 63.200 0.049 0.000 0.838 172 S HN 0.272 nan 8.310 nan 0.000 0.462 173 I N 1.771 122.367 120.570 0.042 0.000 2.127 173 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 173 I C 2.933 179.046 176.117 -0.008 0.000 1.075 173 I CA 1.308 62.619 61.300 0.019 0.000 1.334 173 I CB -0.645 37.359 38.000 0.006 0.000 1.040 173 I HN 0.431 nan 8.210 nan 0.000 0.405 174 A N 0.663 123.483 122.820 0.000 0.000 1.908 174 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 174 A C 2.539 180.130 177.584 0.010 0.000 1.181 174 A CA 1.959 53.960 52.037 -0.060 0.000 0.627 174 A CB -0.910 18.143 19.000 0.088 0.000 0.818 174 A HN 0.467 nan 8.150 nan 0.000 0.445 175 A N -0.581 122.333 122.820 0.157 0.000 1.883 175 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 175 A C 2.118 179.808 177.584 0.178 0.000 1.186 175 A CA 1.846 54.020 52.037 0.229 0.000 0.624 175 A CB -0.630 18.467 19.000 0.162 0.000 0.822 175 A HN 0.676 nan 8.150 nan 0.000 0.444 176 Q N -0.756 119.115 119.800 0.118 0.000 2.230 176 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 176 Q C 1.976 178.007 176.000 0.052 0.000 0.963 176 Q CA 1.081 56.981 55.803 0.162 0.000 0.866 176 Q CB -0.238 28.612 28.738 0.186 0.000 0.931 176 Q HN 0.749 nan 8.270 nan 0.000 0.452 177 I N -0.300 120.209 120.570 -0.101 0.000 2.179 177 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 177 I C 1.660 177.554 176.117 -0.371 0.000 1.088 177 I CA 1.223 62.357 61.300 -0.276 0.000 1.357 177 I CB -0.253 37.499 38.000 -0.414 0.000 1.051 177 I HN 0.187 nan 8.210 nan 0.000 0.409 178 Y N 0.807 120.991 120.300 -0.194 0.000 2.224 178 Y HA -0.264 4.286 4.550 -0.000 0.000 0.289 178 Y C 2.567 178.402 175.900 -0.108 0.000 1.146 178 Y CA 1.521 59.423 58.100 -0.331 0.000 1.182 178 Y CB -0.682 37.744 38.460 -0.057 0.000 0.983 178 Y HN 0.212 nan 8.280 nan 0.000 0.524 179 E N -0.221 120.040 120.200 0.101 0.000 2.072 179 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 179 E C 2.566 178.999 176.600 -0.278 0.000 0.985 179 E CA 1.433 57.886 56.400 0.088 0.000 0.801 179 E CB -0.650 29.184 29.700 0.223 0.000 0.750 179 E HN 0.362 nan 8.360 nan 0.000 0.452 180 G N 0.670 108.972 108.800 -0.829 0.000 2.404 180 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 180 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 180 G C 1.548 176.215 174.900 -0.387 0.000 1.174 180 G CA 0.817 45.042 45.100 -1.459 0.000 0.780 180 G HN 0.270 nan 8.290 nan 0.000 0.537 181 L N 1.733 122.871 121.223 -0.141 0.000 2.129 181 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 181 L C 3.189 180.236 176.870 0.294 0.000 1.087 181 L CA 1.531 56.476 54.840 0.176 0.000 0.757 181 L CB -0.428 41.696 42.059 0.109 0.000 0.896 181 L HN 0.447 nan 8.230 nan 0.000 0.434 182 S N -0.973 114.872 115.700 0.242 0.000 2.481 182 S HA -0.076 4.393 4.470 -0.000 0.000 0.231 182 S C 1.499 176.034 174.600 -0.109 0.000 0.996 182 S CA 0.623 58.897 58.200 0.123 0.000 0.942 182 S CB -0.429 62.842 63.200 0.119 0.000 0.768 182 S HN 0.369 nan 8.310 nan 0.000 0.520 183 F N 1.699 121.634 119.950 -0.024 0.000 2.695 183 F HA 0.426 4.953 4.527 -0.000 0.000 0.303 183 F C 1.745 177.598 175.800 0.088 0.000 1.091 183 F CA 0.151 58.153 58.000 0.002 0.000 1.300 183 F CB 0.409 39.398 39.000 -0.017 0.000 1.071 183 F HN 0.386 nan 8.300 nan 0.000 0.578 184 G N 1.114 110.079 108.800 0.275 0.000 2.171 184 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 184 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 184 G C -0.278 174.892 174.900 0.449 0.000 1.039 184 G CA -0.014 45.319 45.100 0.388 0.000 0.759 184 G HN 0.121 nan 8.290 nan 0.000 0.501 185 V N -0.629 119.466 119.914 0.302 0.000 2.612 185 V HA 0.838 4.958 4.120 -0.000 0.000 0.301 185 V C 1.411 177.515 176.094 0.015 0.000 1.046 185 V CA 0.915 63.305 62.300 0.150 0.000 0.946 185 V CB 1.449 33.375 31.823 0.172 0.000 1.003 185 V HN 1.777 nan 8.190 nan 0.000 0.459 186 G N 2.749 111.408 108.800 -0.235 0.000 2.227 186 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.168 186 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.168 186 G C 0.446 174.865 174.900 -0.802 0.000 1.006 186 G CA 0.239 45.107 45.100 -0.386 0.000 0.684 186 G HN 0.775 nan 8.290 nan 0.000 0.489 187 D N 1.249 120.915 120.400 -1.223 0.000 2.219 187 D HA 0.231 4.871 4.640 -0.000 0.000 0.205 187 D C 2.208 178.225 176.300 -0.471 0.000 0.970 187 D CA 1.624 54.961 54.000 -1.105 0.000 0.851 187 D CB -0.714 39.541 40.800 -0.908 0.000 0.943 187 D HN 0.756 nan 8.370 nan 0.000 0.488 188 A N 0.059 122.630 122.820 -0.416 0.000 1.854 188 A HA 0.318 4.638 4.320 -0.000 0.000 0.214 188 A C 1.146 178.557 177.584 -0.290 0.000 1.192 188 A CA 1.177 52.976 52.037 -0.397 0.000 0.611 188 A CB 0.119 18.709 19.000 -0.684 0.000 0.832 188 A HN 0.239 nan 8.150 nan 0.000 0.442 189 V N -1.286 118.438 119.914 -0.317 0.000 3.155 189 V HA 0.282 4.402 4.120 -0.000 0.000 0.272 189 V C -2.100 173.872 176.094 -0.204 0.000 1.639 189 V CA -0.793 61.360 62.300 -0.245 0.000 1.006 189 V CB 1.864 33.540 31.823 -0.245 0.000 1.244 189 V HN 0.299 nan 8.190 nan 0.000 0.458 190 I N 4.769 125.228 120.570 -0.184 0.000 2.310 190 I HA 0.619 4.789 4.170 -0.000 0.000 0.287 190 I C 0.665 176.727 176.117 -0.092 0.000 1.073 190 I CA -0.012 61.201 61.300 -0.146 0.000 1.216 190 I CB 1.218 39.098 38.000 -0.200 0.000 1.415 190 I HN 0.710 nan 8.210 nan 0.000 0.480 191 G N 5.532 114.305 108.800 -0.046 0.000 2.544 191 G HA2 0.613 4.573 3.960 -0.000 0.000 0.313 191 G HA3 0.613 4.573 3.960 -0.000 0.000 0.313 191 G C -1.009 173.871 174.900 -0.034 0.000 1.316 191 G CA -0.352 44.737 45.100 -0.018 0.000 0.944 191 G HN 0.266 nan 8.290 nan 0.000 0.489 192 V N 2.496 122.378 119.914 -0.054 0.000 2.448 192 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 192 V C -0.439 175.597 176.094 -0.097 0.000 1.025 192 V CA -1.234 61.034 62.300 -0.053 0.000 0.859 192 V CB 1.589 33.394 31.823 -0.030 0.000 0.988 192 V HN 0.764 nan 8.190 nan 0.000 0.431 193 N N 7.070 125.710 118.700 -0.100 0.000 2.399 193 N HA 0.286 5.026 4.740 -0.000 0.000 0.259 193 N C -2.515 172.970 175.510 -0.042 0.000 1.160 193 N CA -0.791 52.199 53.050 -0.101 0.000 0.946 193 N CB 0.650 39.083 38.487 -0.090 0.000 1.156 193 N HN 0.459 nan 8.380 nan 0.000 0.489 194 P HA 0.118 nan 4.420 nan 0.000 0.281 194 P C 0.339 177.637 177.300 -0.004 0.000 1.264 194 P CA -0.537 62.555 63.100 -0.013 0.000 0.824 194 P CB 1.486 33.180 31.700 -0.009 0.000 1.092 195 V N 0.098 120.014 119.914 0.002 0.000 2.331 195 V HA -0.024 4.096 4.120 -0.000 0.000 0.242 195 V C 1.312 177.408 176.094 0.004 0.000 1.034 195 V CA 2.118 64.421 62.300 0.005 0.000 1.027 195 V CB -1.135 30.692 31.823 0.006 0.000 0.667 195 V HN 0.700 nan 8.190 nan 0.000 0.457 196 T N -1.011 113.546 114.554 0.004 0.000 2.845 196 T HA 0.382 4.732 4.350 -0.000 0.000 0.288 196 T C -0.607 174.097 174.700 0.006 0.000 0.980 196 T CA -0.413 61.690 62.100 0.004 0.000 1.071 196 T CB 1.600 70.470 68.868 0.003 0.000 0.941 196 T HN 0.203 nan 8.240 nan 0.000 0.487 197 D N 1.961 122.366 120.400 0.007 0.000 2.524 197 D HA 0.372 5.012 4.640 -0.000 0.000 0.222 197 D C -0.967 175.338 176.300 0.009 0.000 1.142 197 D CA -0.177 53.832 54.000 0.015 0.000 0.973 197 D CB 0.012 40.823 40.800 0.019 0.000 1.025 197 D HN 0.732 nan 8.370 nan 0.000 0.519 198 D N 1.590 121.994 120.400 0.006 0.000 2.871 198 D HA 0.042 4.682 4.640 -0.000 0.000 0.209 198 D C 0.594 176.892 176.300 -0.003 0.000 1.292 198 D CA -0.776 53.224 54.000 0.000 0.000 0.869 198 D CB 1.277 42.077 40.800 -0.001 0.000 1.663 198 D HN 0.003 nan 8.370 nan 0.000 0.557 199 V N 3.344 123.253 119.914 -0.008 0.000 2.287 199 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 199 V C 2.246 178.331 176.094 -0.015 0.000 1.053 199 V CA 2.340 64.630 62.300 -0.016 0.000 1.027 199 V CB -0.546 31.264 31.823 -0.022 0.000 0.646 199 V HN 0.775 nan 8.190 nan 0.000 0.447 200 E N 0.174 120.368 120.200 -0.011 0.000 2.085 200 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 200 E C 2.063 178.660 176.600 -0.004 0.000 0.994 200 E CA 1.859 58.254 56.400 -0.008 0.000 0.801 200 E CB -0.139 29.558 29.700 -0.005 0.000 0.743 200 E HN 0.655 nan 8.360 nan 0.000 0.453 201 N N 0.047 118.746 118.700 -0.002 0.000 2.171 201 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 201 N C 1.968 177.479 175.510 0.002 0.000 1.021 201 N CA 0.900 53.951 53.050 0.002 0.000 0.854 201 N CB -0.109 38.380 38.487 0.003 0.000 0.994 201 N HN 0.128 nan 8.380 nan 0.000 0.426 202 L N -0.225 120.998 121.223 -0.000 0.000 2.012 202 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 202 L C 2.208 179.078 176.870 0.000 0.000 1.073 202 L CA 1.252 56.092 54.840 0.000 0.000 0.748 202 L CB -0.630 41.427 42.059 -0.003 0.000 0.891 202 L HN 0.189 nan 8.230 nan 0.000 0.431 203 S N -0.572 115.122 115.700 -0.009 0.000 2.382 203 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 203 S C 1.979 176.580 174.600 0.002 0.000 1.027 203 S CA 1.331 59.523 58.200 -0.013 0.000 0.991 203 S CB -0.337 62.848 63.200 -0.024 0.000 0.823 203 S HN 0.362 nan 8.310 nan 0.000 0.469 204 R N 1.224 121.728 120.500 0.006 0.000 2.066 204 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 204 R C 2.046 178.359 176.300 0.021 0.000 1.131 204 R CA 1.389 57.497 56.100 0.013 0.000 0.955 204 R CB -0.527 29.780 30.300 0.011 0.000 0.851 204 R HN 0.248 nan 8.270 nan 0.000 0.432 205 V N 1.641 121.566 119.914 0.019 0.000 2.255 205 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 205 V C 2.491 178.608 176.094 0.039 0.000 1.051 205 V CA 1.969 64.282 62.300 0.021 0.000 1.018 205 V CB -0.527 31.303 31.823 0.012 0.000 0.641 205 V HN 0.351 nan 8.190 nan 0.000 0.445 206 L N -0.152 121.103 121.223 0.054 0.000 2.013 206 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 206 L C 2.440 179.401 176.870 0.153 0.000 1.073 206 L CA 1.943 56.854 54.840 0.118 0.000 0.753 206 L CB -0.879 41.222 42.059 0.071 0.000 0.890 206 L HN 0.354 nan 8.230 nan 0.000 0.432 207 D N -0.632 119.814 120.400 0.076 0.000 2.133 207 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 207 D C 2.153 178.499 176.300 0.076 0.000 0.997 207 D CA 1.740 55.782 54.000 0.070 0.000 0.840 207 D CB -0.224 40.596 40.800 0.033 0.000 0.947 207 D HN 0.304 nan 8.370 nan 0.000 0.452 208 T N 0.672 115.257 114.554 0.051 0.000 2.674 208 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 208 T C 2.244 176.943 174.700 -0.002 0.000 1.039 208 T CA 0.692 62.808 62.100 0.026 0.000 1.150 208 T CB -0.277 68.598 68.868 0.013 0.000 0.864 208 T HN 0.150 nan 8.240 nan 0.000 0.427 209 I N -0.329 120.237 120.570 -0.007 0.000 2.163 209 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 209 I C 2.146 178.167 176.117 -0.159 0.000 1.085 209 I CA 1.642 62.878 61.300 -0.107 0.000 1.347 209 I CB -0.350 37.577 38.000 -0.120 0.000 1.044 209 I HN 0.232 nan 8.210 nan 0.000 0.408 210 Y N 0.708 120.975 120.300 -0.054 0.000 2.439 210 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 210 Y C 2.509 178.386 175.900 -0.038 0.000 1.130 210 Y CA 1.054 59.125 58.100 -0.049 0.000 1.254 210 Y CB -0.785 37.650 38.460 -0.042 0.000 1.000 210 Y HN 0.120 nan 8.280 nan 0.000 0.554 211 G N -0.406 108.446 108.800 0.088 0.000 2.440 211 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 211 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 211 G C 1.721 176.630 174.900 0.016 0.000 1.154 211 G CA 1.553 46.678 45.100 0.042 0.000 0.767 211 G HN 0.280 nan 8.290 nan 0.000 0.552 212 V N 1.090 121.000 119.914 -0.007 0.000 2.379 212 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 212 V C 2.778 178.911 176.094 0.066 0.000 1.044 212 V CA 1.308 63.635 62.300 0.045 0.000 1.036 212 V CB -0.392 31.344 31.823 -0.145 0.000 0.664 212 V HN 0.385 nan 8.190 nan 0.000 0.453 213 I N 0.412 120.926 120.570 -0.092 0.000 2.163 213 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 213 I C 2.249 178.350 176.117 -0.027 0.000 1.085 213 I CA 1.825 63.041 61.300 -0.140 0.000 1.347 213 I CB -0.504 37.300 38.000 -0.326 0.000 1.044 213 I HN 0.306 nan 8.210 nan 0.000 0.408 214 D N 0.515 120.925 120.400 0.016 0.000 2.183 214 D HA -0.158 4.482 4.640 -0.000 0.000 0.203 214 D C 2.075 178.367 176.300 -0.014 0.000 0.969 214 D CA 0.965 54.982 54.000 0.028 0.000 0.842 214 D CB -0.105 40.725 40.800 0.049 0.000 0.957 214 D HN 0.292 nan 8.370 nan 0.000 0.484 215 K N -0.318 120.041 120.400 -0.069 0.000 2.031 215 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 215 K C 1.080 177.499 176.600 -0.302 0.000 1.049 215 K CA 0.906 57.039 56.287 -0.257 0.000 0.939 215 K CB -0.062 32.170 32.500 -0.446 0.000 0.717 215 K HN 0.034 nan 8.250 nan 0.000 0.438 216 F N 1.461 121.494 119.950 0.137 0.000 2.693 216 F HA 0.236 4.763 4.527 -0.000 0.000 0.303 216 F C -0.059 175.914 175.800 0.288 0.000 1.097 216 F CA -0.375 57.796 58.000 0.286 0.000 1.330 216 F CB 0.080 39.385 39.000 0.508 0.000 1.067 216 F HN 0.039 nan 8.300 nan 0.000 0.565 217 N N 1.704 120.529 118.700 0.209 0.000 2.705 217 N HA -0.220 4.520 4.740 -0.000 0.000 0.255 217 N C -0.474 175.011 175.510 -0.041 0.000 1.008 217 N CA 0.585 53.697 53.050 0.104 0.000 0.742 217 N CB -1.442 37.130 38.487 0.143 0.000 0.906 217 N HN 0.320 nan 8.380 nan 0.000 0.541 218 I N 1.068 121.467 120.570 -0.285 0.000 2.396 218 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 218 I C -1.528 174.358 176.117 -0.386 0.000 1.056 218 I CA -1.624 59.200 61.300 -0.793 0.000 1.365 218 I CB 0.603 38.029 38.000 -0.955 0.000 1.407 218 I HN -0.123 nan 8.210 nan 0.000 0.509 219 P HA 0.094 nan 4.420 nan 0.000 0.263 219 P C -0.248 177.033 177.300 -0.033 0.000 1.601 219 P CA 0.323 63.380 63.100 -0.073 0.000 1.161 219 P CB 0.541 32.262 31.700 0.034 0.000 1.730 220 T N 1.273 115.750 114.554 -0.128 0.000 2.637 220 T HA 0.435 4.785 4.350 -0.000 0.000 0.303 220 T C -1.952 172.625 174.700 -0.205 0.000 1.288 220 T CA -0.397 61.597 62.100 -0.176 0.000 1.040 220 T CB 1.409 70.142 68.868 -0.224 0.000 1.644 220 T HN 0.337 nan 8.240 nan 0.000 0.480 221 Q N 0.485 120.144 119.800 -0.235 0.000 2.416 221 Q HA 0.651 4.991 4.340 -0.000 0.000 0.281 221 Q C -0.510 175.355 176.000 -0.224 0.000 1.067 221 Q CA -1.061 54.631 55.803 -0.184 0.000 0.809 221 Q CB 1.555 30.203 28.738 -0.150 0.000 1.418 221 Q HN 0.899 nan 8.270 nan 0.000 0.411 222 G N -0.453 108.238 108.800 -0.182 0.000 2.471 222 G HA2 0.653 4.613 3.960 -0.000 0.000 0.332 222 G HA3 0.653 4.613 3.960 -0.000 0.000 0.332 222 G C -1.232 173.712 174.900 0.073 0.000 1.176 222 G CA -0.600 44.423 45.100 -0.128 0.000 0.949 222 G HN 0.767 nan 8.290 nan 0.000 0.488 223 C N 0.044 119.373 119.300 0.048 0.000 3.090 223 C HA 0.670 5.130 4.460 -0.000 0.000 0.347 223 C C -1.183 173.824 174.990 0.029 0.000 1.147 223 C CA -0.498 58.563 59.018 0.073 0.000 1.305 223 C CB 0.988 28.797 27.740 0.115 0.000 1.692 223 C HN 0.767 nan 8.230 nan 0.000 0.506 224 V N 6.666 126.594 119.914 0.023 0.000 2.407 224 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 224 V C -0.548 175.514 176.094 -0.053 0.000 1.018 224 V CA -0.389 61.899 62.300 -0.020 0.000 0.842 224 V CB 1.541 33.365 31.823 0.003 0.000 0.996 224 V HN 0.795 nan 8.190 nan 0.000 0.426 225 L N 7.512 128.624 121.223 -0.186 0.000 2.873 225 L HA 0.527 4.867 4.340 -0.000 0.000 0.236 225 L C 0.938 177.744 176.870 -0.106 0.000 1.375 225 L CA 0.778 55.382 54.840 -0.394 0.000 1.239 225 L CB -0.272 41.175 42.059 -1.020 0.000 1.603 225 L HN 0.735 nan 8.230 nan 0.000 0.430 226 A N -1.514 121.328 122.820 0.038 0.000 2.336 226 A HA 0.316 4.636 4.320 -0.000 0.000 0.291 226 A C 0.190 177.870 177.584 0.161 0.000 1.266 226 A CA -0.456 51.633 52.037 0.086 0.000 0.891 226 A CB 0.119 19.156 19.000 0.062 0.000 1.366 226 A HN 0.398 nan 8.150 nan 0.000 0.507 227 H N -0.423 118.678 119.070 0.053 0.000 2.897 227 H HA 0.014 4.570 4.556 -0.000 0.000 0.347 227 H C 1.471 176.821 175.328 0.036 0.000 1.068 227 H CA 0.981 57.051 56.048 0.038 0.000 1.426 227 H CB 1.298 31.066 29.762 0.011 0.000 1.410 227 H HN 0.347 nan 8.280 nan 0.000 0.597 228 V N 4.186 123.931 119.914 -0.281 0.000 2.453 228 V HA -0.302 3.818 4.120 -0.000 0.000 0.252 228 V C 2.406 178.504 176.094 0.006 0.000 1.068 228 V CA 2.743 64.964 62.300 -0.131 0.000 1.070 228 V CB -0.606 31.091 31.823 -0.210 0.000 0.664 228 V HN 1.023 nan 8.190 nan 0.000 0.461 229 T N -1.926 112.715 114.554 0.146 0.000 2.746 229 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 229 T C 1.909 176.656 174.700 0.079 0.000 1.039 229 T CA 2.294 64.479 62.100 0.141 0.000 1.142 229 T CB -1.144 67.845 68.868 0.201 0.000 0.866 229 T HN 0.705 nan 8.240 nan 0.000 0.444 230 T N 0.187 114.800 114.554 0.098 0.000 2.857 230 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 230 T C 2.134 176.845 174.700 0.017 0.000 1.048 230 T CA 0.919 63.048 62.100 0.048 0.000 1.139 230 T CB -0.566 68.335 68.868 0.055 0.000 0.874 230 T HN 0.509 nan 8.240 nan 0.000 0.455 231 Q N 0.638 120.453 119.800 0.024 0.000 2.084 231 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 231 Q C 2.385 178.363 176.000 -0.036 0.000 0.978 231 Q CA 1.540 57.343 55.803 0.001 0.000 0.844 231 Q CB -0.462 28.288 28.738 0.020 0.000 0.898 231 Q HN 0.547 nan 8.270 nan 0.000 0.426 232 I N 0.713 121.265 120.570 -0.031 0.000 2.179 232 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 232 I C 2.445 178.502 176.117 -0.101 0.000 1.088 232 I CA 1.174 62.437 61.300 -0.062 0.000 1.357 232 I CB -0.215 37.769 38.000 -0.027 0.000 1.051 232 I HN 0.289 nan 8.210 nan 0.000 0.409 233 E N 0.846 121.008 120.200 -0.063 0.000 2.049 233 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 233 E C 2.265 178.801 176.600 -0.107 0.000 1.007 233 E CA 1.634 57.991 56.400 -0.072 0.000 0.809 233 E CB -0.090 29.588 29.700 -0.036 0.000 0.749 233 E HN 0.514 nan 8.360 nan 0.000 0.450 234 A N 0.715 123.481 122.820 -0.089 0.000 1.877 234 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 234 A C 2.157 179.649 177.584 -0.153 0.000 1.186 234 A CA 1.304 53.284 52.037 -0.095 0.000 0.620 234 A CB -0.598 18.366 19.000 -0.060 0.000 0.822 234 A HN 0.291 nan 8.150 nan 0.000 0.443 235 I N -0.991 119.462 120.570 -0.194 0.000 2.226 235 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 235 I C 2.738 178.507 176.117 -0.580 0.000 1.100 235 I CA 1.205 62.325 61.300 -0.299 0.000 1.374 235 I CB -0.286 37.563 38.000 -0.252 0.000 1.057 235 I HN 0.278 nan 8.210 nan 0.000 0.413 236 R N 0.428 120.567 120.500 -0.602 0.000 2.127 236 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 236 R C 1.938 178.010 176.300 -0.379 0.000 1.134 236 R CA 1.127 56.800 56.100 -0.711 0.000 0.975 236 R CB -0.166 29.919 30.300 -0.358 0.000 0.865 236 R HN 0.345 nan 8.270 nan 0.000 0.447 237 R N -1.133 119.224 120.500 -0.239 0.000 2.317 237 R HA 0.092 4.432 4.340 -0.000 0.000 0.208 237 R C 0.772 177.010 176.300 -0.104 0.000 0.914 237 R CA 0.513 56.537 56.100 -0.127 0.000 1.060 237 R CB 1.022 31.268 30.300 -0.089 0.000 1.015 237 R HN 0.393 nan 8.270 nan 0.000 0.498 238 G N -0.402 108.313 108.800 -0.142 0.000 2.227 238 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.168 238 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.168 238 G C 0.140 174.984 174.900 -0.093 0.000 1.006 238 G CA -0.258 44.792 45.100 -0.084 0.000 0.684 238 G HN 0.399 nan 8.290 nan 0.000 0.489 239 A N 1.382 124.131 122.820 -0.118 0.000 2.407 239 A HA 0.676 4.996 4.320 -0.000 0.000 0.248 239 A C -1.624 175.862 177.584 -0.163 0.000 1.082 239 A CA -0.732 51.235 52.037 -0.116 0.000 0.785 239 A CB 0.102 19.046 19.000 -0.092 0.000 1.020 239 A HN 0.199 nan 8.150 nan 0.000 0.489 240 P HA 0.166 nan 4.420 nan 0.000 0.271 240 P C 0.076 177.164 177.300 -0.354 0.000 1.233 240 P CA 0.451 63.291 63.100 -0.432 0.000 0.764 240 P CB 0.594 31.756 31.700 -0.896 0.000 0.825 241 G N 2.413 111.076 108.800 -0.227 0.000 2.320 241 G HA2 0.488 4.448 3.960 -0.000 0.000 0.300 241 G HA3 0.488 4.448 3.960 -0.000 0.000 0.300 241 G C 0.619 175.495 174.900 -0.040 0.000 1.126 241 G CA -0.370 44.676 45.100 -0.091 0.000 0.896 241 G HN 0.537 nan 8.290 nan 0.000 0.436 242 G N 1.558 110.395 108.800 0.062 0.000 2.583 242 G HA2 0.370 4.330 3.960 -0.000 0.000 0.214 242 G HA3 0.370 4.330 3.960 -0.000 0.000 0.214 242 G C 0.211 175.131 174.900 0.033 0.000 2.072 242 G CA -0.519 44.647 45.100 0.109 0.000 0.745 242 G HN 0.560 nan 8.290 nan 0.000 0.762 243 L N 1.388 122.641 121.223 0.049 0.000 2.325 243 L HA 0.515 4.855 4.340 -0.000 0.000 0.279 243 L C -0.582 176.342 176.870 0.091 0.000 1.054 243 L CA -0.464 54.412 54.840 0.060 0.000 0.804 243 L CB 1.850 43.971 42.059 0.104 0.000 1.200 243 L HN 0.202 nan 8.230 nan 0.000 0.436 244 I N 2.421 123.027 120.570 0.059 0.000 2.354 244 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 244 I C -0.591 175.550 176.117 0.041 0.000 0.989 244 I CA -0.358 60.970 61.300 0.046 0.000 1.188 244 I CB 1.567 39.564 38.000 -0.006 0.000 1.342 244 I HN 0.392 nan 8.210 nan 0.000 0.457 245 F N 6.474 126.369 119.950 -0.092 0.000 2.450 245 F HA 0.601 5.128 4.527 -0.000 0.000 0.332 245 F C -0.363 175.346 175.800 -0.152 0.000 1.093 245 F CA -0.275 57.620 58.000 -0.176 0.000 1.003 245 F CB 1.382 40.245 39.000 -0.229 0.000 1.151 245 F HN 0.385 nan 8.300 nan 0.000 0.474 246 Q N 3.503 122.653 119.800 -1.084 0.000 2.309 246 Q HA 0.331 4.671 4.340 -0.000 0.000 0.273 246 Q C -1.263 174.115 176.000 -1.038 0.000 1.040 246 Q CA -0.564 54.641 55.803 -0.997 0.000 0.834 246 Q CB 2.315 30.854 28.738 -0.333 0.000 1.345 246 Q HN 0.710 nan 8.270 nan 0.000 0.414 247 S N 3.255 118.429 115.700 -0.876 0.000 2.562 247 S HA 0.599 5.069 4.470 -0.000 0.000 0.281 247 S C 0.119 174.717 174.600 -0.004 0.000 1.333 247 S CA -0.257 57.766 58.200 -0.296 0.000 1.052 247 S CB -0.128 62.943 63.200 -0.216 0.000 0.884 247 S HN 0.488 nan 8.310 nan 0.000 0.506 248 I N -0.174 120.444 120.570 0.079 0.000 3.108 248 I HA 0.835 5.005 4.170 -0.000 0.000 0.312 248 I C -0.716 175.397 176.117 -0.008 0.000 1.095 248 I CA -0.960 60.347 61.300 0.012 0.000 1.000 248 I CB 1.912 39.776 38.000 -0.227 0.000 1.229 248 I HN 0.551 nan 8.210 nan 0.000 0.454 249 C N 1.180 120.364 119.300 -0.193 0.000 2.994 249 C HA 0.714 5.174 4.460 -0.000 0.000 0.305 249 C C 1.084 175.942 174.990 -0.221 0.000 1.251 249 C CA -0.088 58.758 59.018 -0.287 0.000 1.478 249 C CB 1.696 29.084 27.740 -0.587 0.000 1.922 249 C HN 1.065 nan 8.230 nan 0.000 0.472 250 G N 1.835 110.521 108.800 -0.190 0.000 3.181 250 G HA2 0.367 4.327 3.960 -0.000 0.000 0.219 250 G HA3 0.367 4.327 3.960 -0.000 0.000 0.219 250 G C 0.268 175.095 174.900 -0.122 0.000 1.182 250 G CA 0.775 45.782 45.100 -0.156 0.000 0.791 250 G HN 1.149 nan 8.290 nan 0.000 0.537 251 S N -1.985 113.647 115.700 -0.113 0.000 2.627 251 S HA 0.438 4.908 4.470 -0.000 0.000 0.283 251 S C 0.581 175.133 174.600 -0.080 0.000 1.127 251 S CA -0.510 57.650 58.200 -0.067 0.000 0.863 251 S CB 2.351 65.599 63.200 0.080 0.000 1.121 251 S HN 0.061 nan 8.310 nan 0.000 0.479 252 E N 0.947 121.104 120.200 -0.072 0.000 2.085 252 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 252 E C 1.812 178.395 176.600 -0.028 0.000 0.994 252 E CA 1.325 57.686 56.400 -0.065 0.000 0.801 252 E CB -0.120 29.535 29.700 -0.075 0.000 0.743 252 E HN 0.686 nan 8.360 nan 0.000 0.453 253 K N -0.362 120.068 120.400 0.051 0.000 2.057 253 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 253 K C 2.107 178.669 176.600 -0.064 0.000 1.049 253 K CA 1.337 57.650 56.287 0.043 0.000 0.931 253 K CB -0.353 32.229 32.500 0.137 0.000 0.714 253 K HN 0.226 nan 8.250 nan 0.000 0.440 254 G N 1.569 110.301 108.800 -0.113 0.000 2.446 254 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.217 254 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.217 254 G C 1.506 176.166 174.900 -0.401 0.000 1.168 254 G CA 0.845 45.766 45.100 -0.299 0.000 0.771 254 G HN 0.225 nan 8.290 nan 0.000 0.551 255 L N -0.070 121.005 121.223 -0.248 0.000 2.046 255 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 255 L C 3.020 179.862 176.870 -0.046 0.000 1.077 255 L CA 1.357 56.101 54.840 -0.160 0.000 0.747 255 L CB -0.330 41.668 42.059 -0.102 0.000 0.896 255 L HN 0.227 nan 8.230 nan 0.000 0.432 256 K N -0.017 120.359 120.400 -0.041 0.000 2.063 256 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 256 K C 1.979 178.603 176.600 0.041 0.000 1.048 256 K CA 1.649 57.941 56.287 0.008 0.000 0.928 256 K CB -0.147 32.353 32.500 -0.001 0.000 0.713 256 K HN 0.147 nan 8.250 nan 0.000 0.442 257 E N 0.394 120.597 120.200 0.004 0.000 2.130 257 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 257 E C 1.274 178.058 176.600 0.308 0.000 0.998 257 E CA 1.370 57.819 56.400 0.083 0.000 0.806 257 E CB -0.025 29.669 29.700 -0.010 0.000 0.738 257 E HN 0.178 nan 8.360 nan 0.000 0.459 258 F N -0.600 119.368 119.950 0.029 0.000 2.789 258 F HA 0.339 4.866 4.527 -0.000 0.000 0.300 258 F C 1.636 177.521 175.800 0.142 0.000 1.132 258 F CA 0.615 58.654 58.000 0.065 0.000 1.404 258 F CB 0.019 39.037 39.000 0.029 0.000 1.114 258 F HN 0.188 nan 8.300 nan 0.000 0.584 259 G N 1.197 110.160 108.800 0.271 0.000 2.225 259 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 259 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 259 G C -0.294 174.770 174.900 0.274 0.000 1.060 259 G CA 0.199 45.415 45.100 0.194 0.000 0.833 259 G HN 0.151 nan 8.290 nan 0.000 0.498 260 V N 0.313 120.345 119.914 0.197 0.000 2.384 260 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 260 V C 0.309 176.428 176.094 0.042 0.000 1.020 260 V CA -0.704 61.663 62.300 0.112 0.000 0.850 260 V CB 1.686 33.542 31.823 0.055 0.000 0.987 260 V HN 0.437 nan 8.190 nan 0.000 0.436 261 E N 3.340 123.558 120.200 0.031 0.000 2.204 261 E HA 0.295 4.645 4.350 -0.000 0.000 0.276 261 E C 0.191 176.780 176.600 -0.018 0.000 0.974 261 E CA -0.852 55.551 56.400 0.005 0.000 0.815 261 E CB 1.852 31.562 29.700 0.017 0.000 1.119 261 E HN 0.359 nan 8.360 nan 0.000 0.393 262 L N 2.248 123.460 121.223 -0.018 0.000 2.043 262 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 262 L C 2.172 179.058 176.870 0.027 0.000 1.075 262 L CA 2.132 56.973 54.840 0.002 0.000 0.752 262 L CB -1.009 41.066 42.059 0.026 0.000 0.891 262 L HN 0.790 nan 8.230 nan 0.000 0.432 263 A N -1.574 121.264 122.820 0.030 0.000 2.070 263 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 263 A C 2.273 179.875 177.584 0.030 0.000 1.159 263 A CA 1.604 53.668 52.037 0.045 0.000 0.656 263 A CB -0.522 18.500 19.000 0.037 0.000 0.800 263 A HN 0.450 nan 8.150 nan 0.000 0.453 264 M N -0.759 118.844 119.600 0.004 0.000 2.229 264 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 264 M C 1.819 178.092 176.300 -0.044 0.000 1.063 264 M CA 1.160 56.455 55.300 -0.009 0.000 1.114 264 M CB -0.367 32.227 32.600 -0.010 0.000 1.387 264 M HN 0.386 nan 8.290 nan 0.000 0.420 265 L N -0.653 120.504 121.223 -0.110 0.000 2.131 265 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 265 L C 1.877 178.699 176.870 -0.081 0.000 1.087 265 L CA 0.569 55.265 54.840 -0.240 0.000 0.767 265 L CB -0.812 40.800 42.059 -0.744 0.000 0.917 265 L HN 0.207 nan 8.230 nan 0.000 0.441 266 D N 0.446 120.896 120.400 0.083 0.000 2.116 266 D HA -0.259 4.381 4.640 -0.000 0.000 0.193 266 D C 2.021 178.386 176.300 0.109 0.000 0.998 266 D CA 1.441 55.554 54.000 0.187 0.000 0.836 266 D CB -0.043 40.863 40.800 0.176 0.000 0.951 266 D HN 0.370 nan 8.370 nan 0.000 0.449 267 E N 0.155 120.395 120.200 0.066 0.000 2.106 267 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 267 E C 1.968 178.599 176.600 0.053 0.000 0.984 267 E CA 0.815 57.250 56.400 0.058 0.000 0.806 267 E CB 0.043 29.769 29.700 0.043 0.000 0.750 267 E HN 0.175 nan 8.360 nan 0.000 0.458 268 A N 1.465 124.302 122.820 0.028 0.000 1.933 268 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 268 A C 2.168 179.777 177.584 0.043 0.000 1.175 268 A CA 1.009 53.057 52.037 0.018 0.000 0.628 268 A CB -0.388 18.598 19.000 -0.024 0.000 0.814 268 A HN 0.127 nan 8.150 nan 0.000 0.444 269 R N -0.621 119.919 120.500 0.067 0.000 2.073 269 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 269 R C 2.513 178.860 176.300 0.077 0.000 1.134 269 R CA 1.410 57.563 56.100 0.088 0.000 0.952 269 R CB -0.618 29.767 30.300 0.143 0.000 0.850 269 R HN 0.525 nan 8.270 nan 0.000 0.433 270 A N 0.443 123.312 122.820 0.082 0.000 1.902 270 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 270 A C 2.396 180.040 177.584 0.101 0.000 1.181 270 A CA 1.445 53.528 52.037 0.076 0.000 0.623 270 A CB -0.530 18.515 19.000 0.075 0.000 0.818 270 A HN 0.137 nan 8.150 nan 0.000 0.443 271 V N -0.140 119.854 119.914 0.134 0.000 2.307 271 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 271 V C 2.849 179.082 176.094 0.232 0.000 1.045 271 V CA 1.842 64.288 62.300 0.243 0.000 1.024 271 V CB -1.463 30.452 31.823 0.153 0.000 0.651 271 V HN 0.617 nan 8.190 nan 0.000 0.449 272 G N -0.002 108.871 108.800 0.120 0.000 2.529 272 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 272 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 272 G C 1.703 176.640 174.900 0.062 0.000 1.177 272 G CA 1.289 46.437 45.100 0.081 0.000 0.773 272 G HN 0.644 nan 8.290 nan 0.000 0.573 273 A N 0.082 122.927 122.820 0.042 0.000 2.067 273 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 273 A C 2.126 179.679 177.584 -0.052 0.000 1.158 273 A CA 1.912 53.949 52.037 -0.000 0.000 0.661 273 A CB -0.253 18.748 19.000 0.002 0.000 0.801 273 A HN 0.547 nan 8.150 nan 0.000 0.452 274 E N -2.238 117.915 120.200 -0.079 0.000 2.276 274 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 274 E C 0.925 177.243 176.600 -0.470 0.000 0.983 274 E CA 0.615 56.819 56.400 -0.327 0.000 0.861 274 E CB 0.042 29.446 29.700 -0.494 0.000 0.817 274 E HN 0.579 nan 8.360 nan 0.000 0.485 275 F N -0.118 119.814 119.950 -0.031 0.000 2.699 275 F HA 0.287 4.814 4.527 -0.000 0.000 0.295 275 F C 0.355 176.119 175.800 -0.059 0.000 1.052 275 F CA -0.591 57.383 58.000 -0.043 0.000 1.239 275 F CB 0.204 39.179 39.000 -0.042 0.000 1.018 275 F HN -0.201 nan 8.300 nan 0.000 0.627 276 N N 0.991 119.759 118.700 0.113 0.000 2.530 276 N HA 0.219 4.959 4.740 -0.000 0.000 0.277 276 N C -0.078 175.430 175.510 -0.003 0.000 1.168 276 N CA -0.150 52.925 53.050 0.042 0.000 0.979 276 N CB 0.474 38.977 38.487 0.028 0.000 1.141 276 N HN 0.002 nan 8.380 nan 0.000 0.459 277 R N 1.868 122.354 120.500 -0.023 0.000 4.138 277 R HA 0.291 4.631 4.340 -0.000 0.000 0.206 277 R C -0.544 175.746 176.300 -0.016 0.000 1.667 277 R CA -0.074 56.014 56.100 -0.021 0.000 1.481 277 R CB -0.263 30.019 30.300 -0.029 0.000 1.388 277 R HN 0.364 nan 8.270 nan 0.000 0.776 278 I N 0.776 121.322 120.570 -0.040 0.000 2.478 278 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 278 I C 0.969 177.043 176.117 -0.072 0.000 1.042 278 I CA -0.526 60.726 61.300 -0.079 0.000 1.067 278 I CB 1.591 39.530 38.000 -0.102 0.000 1.233 278 I HN 0.308 nan 8.210 nan 0.000 0.431 279 A N 5.407 128.179 122.820 -0.079 0.000 1.872 279 A HA 0.219 4.539 4.320 -0.000 0.000 0.214 279 A C 1.363 178.912 177.584 -0.058 0.000 1.187 279 A CA 1.288 53.291 52.037 -0.057 0.000 0.614 279 A CB -0.548 18.424 19.000 -0.048 0.000 0.826 279 A HN 0.745 nan 8.150 nan 0.000 0.442 280 G N -1.451 107.298 108.800 -0.085 0.000 2.516 280 G HA2 0.379 4.339 3.960 -0.000 0.000 0.276 280 G HA3 0.379 4.339 3.960 -0.000 0.000 0.276 280 G C 0.257 175.124 174.900 -0.055 0.000 1.390 280 G CA -0.128 44.933 45.100 -0.065 0.000 1.050 280 G HN 0.209 nan 8.290 nan 0.000 0.519 281 E N -0.482 119.702 120.200 -0.026 0.000 2.498 281 E HA 0.056 4.406 4.350 -0.000 0.000 0.203 281 E C -0.185 176.417 176.600 0.003 0.000 1.013 281 E CA -0.031 56.364 56.400 -0.010 0.000 0.927 281 E CB 0.248 29.951 29.700 0.005 0.000 1.012 281 E HN 0.416 nan 8.360 nan 0.000 0.482 282 N N 0.229 118.927 118.700 -0.002 0.000 2.400 282 N HA 0.137 4.877 4.740 -0.000 0.000 0.288 282 N C 0.226 175.716 175.510 -0.032 0.000 1.024 282 N CA -0.369 52.708 53.050 0.044 0.000 0.894 282 N CB 1.455 40.051 38.487 0.183 0.000 1.173 282 N HN 0.047 nan 8.380 nan 0.000 0.487 283 C N 0.457 119.759 119.300 0.004 0.000 3.911 283 C HA 0.435 4.895 4.460 -0.000 0.000 0.318 283 C C -0.226 174.760 174.990 -0.007 0.000 1.643 283 C CA -0.630 58.369 59.018 -0.033 0.000 1.845 283 C CB -1.129 26.589 27.740 -0.037 0.000 2.981 283 C HN 0.523 nan 8.230 nan 0.000 0.656 284 L N 1.626 122.837 121.223 -0.022 0.000 2.360 284 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 284 L C -0.694 176.085 176.870 -0.152 0.000 1.057 284 L CA -0.540 54.193 54.840 -0.178 0.000 0.803 284 L CB 1.273 43.105 42.059 -0.378 0.000 1.207 284 L HN 0.244 nan 8.230 nan 0.000 0.445 285 Y N 2.681 122.722 120.300 -0.431 0.000 2.322 285 Y HA 0.503 5.053 4.550 -0.000 0.000 0.324 285 Y C -1.429 174.281 175.900 -0.317 0.000 1.027 285 Y CA -1.809 56.167 58.100 -0.205 0.000 1.179 285 Y CB 0.958 39.459 38.460 0.069 0.000 1.136 285 Y HN 0.221 nan 8.280 nan 0.000 0.449 286 F N 3.380 123.533 119.950 0.338 0.000 2.507 286 F HA 0.628 5.155 4.527 -0.000 0.000 0.327 286 F C 0.139 175.997 175.800 0.097 0.000 1.068 286 F CA -0.977 57.029 58.000 0.010 0.000 0.965 286 F CB 1.758 40.789 39.000 0.053 0.000 1.192 286 F HN 0.373 nan 8.300 nan 0.000 0.476 287 E N 0.206 120.505 120.200 0.165 0.000 2.293 287 E HA 0.565 4.915 4.350 -0.000 0.000 0.270 287 E C -0.892 175.802 176.600 0.157 0.000 0.879 287 E CA -0.573 55.948 56.400 0.202 0.000 0.756 287 E CB 2.804 32.634 29.700 0.218 0.000 1.208 287 E HN 0.772 nan 8.360 nan 0.000 0.428 288 T N -1.294 113.367 114.554 0.179 0.000 2.669 288 T HA 0.906 5.256 4.350 -0.000 0.000 0.283 288 T C -0.129 174.656 174.700 0.142 0.000 1.019 288 T CA -0.597 61.600 62.100 0.162 0.000 1.039 288 T CB 1.986 70.989 68.868 0.225 0.000 1.374 288 T HN 0.641 nan 8.240 nan 0.000 0.523 289 G N 0.249 109.118 108.800 0.115 0.000 2.238 289 G HA2 0.337 4.297 3.960 -0.000 0.000 0.276 289 G HA3 0.337 4.297 3.960 -0.000 0.000 0.276 289 G C -1.383 173.555 174.900 0.063 0.000 1.744 289 G CA -1.016 44.154 45.100 0.117 0.000 0.912 289 G HN 0.831 nan 8.290 nan 0.000 0.744 290 Q N 0.155 119.992 119.800 0.062 0.000 2.263 290 Q HA 0.382 4.722 4.340 -0.000 0.000 0.289 290 Q C 1.381 177.337 176.000 -0.073 0.000 1.061 290 Q CA 1.766 57.572 55.803 0.004 0.000 0.927 290 Q CB 0.883 29.651 28.738 0.049 0.000 1.154 290 Q HN 1.995 nan 8.270 nan 0.000 0.378 291 G N 1.112 109.776 108.800 -0.226 0.000 2.255 291 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.196 291 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.196 291 G C 0.968 175.533 174.900 -0.558 0.000 0.998 291 G CA 0.283 44.996 45.100 -0.646 0.000 0.656 291 G HN 0.671 nan 8.290 nan 0.000 0.490 292 S N 1.099 116.669 115.700 -0.217 0.000 2.356 292 S HA 0.196 4.666 4.470 -0.000 0.000 0.223 292 S C 2.644 177.150 174.600 -0.156 0.000 1.032 292 S CA 2.113 60.267 58.200 -0.078 0.000 1.005 292 S CB -0.702 62.537 63.200 0.065 0.000 0.867 292 S HN 1.744 nan 8.310 nan 0.000 0.449 293 A N 2.171 124.877 122.820 -0.190 0.000 1.883 293 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 293 A C 2.284 179.768 177.584 -0.166 0.000 1.186 293 A CA 1.721 53.648 52.037 -0.182 0.000 0.624 293 A CB -1.069 17.846 19.000 -0.142 0.000 0.822 293 A HN 0.521 nan 8.150 nan 0.000 0.444 294 L N 0.230 121.336 121.223 -0.195 0.000 2.012 294 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 294 L C 2.599 179.426 176.870 -0.072 0.000 1.073 294 L CA 2.694 57.446 54.840 -0.147 0.000 0.748 294 L CB -1.258 40.690 42.059 -0.185 0.000 0.891 294 L HN 0.400 nan 8.230 nan 0.000 0.431 295 S N -0.867 114.777 115.700 -0.094 0.000 2.387 295 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 295 S C 1.873 176.494 174.600 0.034 0.000 1.035 295 S CA 1.301 59.548 58.200 0.078 0.000 1.014 295 S CB -0.407 62.866 63.200 0.122 0.000 0.836 295 S HN 0.637 nan 8.310 nan 0.000 0.466 296 A N -0.378 122.421 122.820 -0.035 0.000 2.251 296 A HA 0.509 4.829 4.320 -0.000 0.000 0.209 296 A C 1.544 179.068 177.584 -0.100 0.000 1.187 296 A CA 0.773 52.777 52.037 -0.055 0.000 0.823 296 A CB -1.044 17.885 19.000 -0.118 0.000 0.846 296 A HN 1.361 nan 8.150 nan 0.000 0.486 297 G N -1.608 107.124 108.800 -0.113 0.000 2.305 297 G HA2 0.005 3.965 3.960 -0.000 0.000 0.287 297 G HA3 0.005 3.965 3.960 -0.000 0.000 0.287 297 G C 0.589 175.291 174.900 -0.330 0.000 1.036 297 G CA 0.402 45.395 45.100 -0.178 0.000 0.887 297 G HN 1.613 nan 8.290 nan 0.000 0.505 298 A N -0.212 122.428 122.820 -0.300 0.000 2.609 298 A HA 0.427 4.747 4.320 -0.000 0.000 0.286 298 A C 1.623 179.109 177.584 -0.163 0.000 1.138 298 A CA 0.794 52.624 52.037 -0.346 0.000 0.960 298 A CB -0.019 18.889 19.000 -0.153 0.000 1.208 298 A HN 0.705 nan 8.150 nan 0.000 0.541 299 N N -0.328 118.266 118.700 -0.176 0.000 2.422 299 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 299 N C 0.011 175.601 175.510 0.134 0.000 1.080 299 N CA 0.143 53.189 53.050 -0.006 0.000 0.893 299 N CB -0.592 37.866 38.487 -0.048 0.000 0.973 299 N HN 0.229 nan 8.380 nan 0.000 0.456 300 F N 1.166 121.090 119.950 -0.044 0.000 2.970 300 F HA -0.171 4.356 4.527 -0.000 0.000 0.251 300 F C 1.558 177.345 175.800 -0.022 0.000 0.993 300 F CA 0.923 58.903 58.000 -0.032 0.000 0.869 300 F CB -1.859 37.118 39.000 -0.038 0.000 0.762 300 F HN 0.414 nan 8.300 nan 0.000 0.817 301 G N -1.508 107.337 108.800 0.074 0.000 2.159 301 G HA2 0.045 4.005 3.960 -0.000 0.000 0.256 301 G HA3 0.045 4.005 3.960 -0.000 0.000 0.256 301 G C 0.216 175.147 174.900 0.051 0.000 0.977 301 G CA -0.058 45.076 45.100 0.057 0.000 0.652 301 G HN 1.554 nan 8.290 nan 0.000 0.531 302 A N 0.617 123.469 122.820 0.053 0.000 2.303 302 A HA 0.632 4.952 4.320 -0.000 0.000 0.317 302 A C 0.560 178.152 177.584 0.013 0.000 1.149 302 A CA 0.194 52.249 52.037 0.031 0.000 0.822 302 A CB 0.572 19.591 19.000 0.032 0.000 1.131 302 A HN 0.708 nan 8.150 nan 0.000 0.493 303 D N 1.457 121.862 120.400 0.008 0.000 2.362 303 D HA -0.085 4.555 4.640 -0.000 0.000 0.238 303 D C 0.810 177.103 176.300 -0.011 0.000 1.212 303 D CA 0.206 54.209 54.000 0.006 0.000 0.902 303 D CB 0.654 41.460 40.800 0.009 0.000 1.180 303 D HN 0.715 nan 8.370 nan 0.000 0.445 304 Q N 0.118 119.911 119.800 -0.012 0.000 2.311 304 Q HA -0.068 4.272 4.340 -0.000 0.000 0.203 304 Q C 1.873 177.854 176.000 -0.033 0.000 0.954 304 Q CA 0.708 56.488 55.803 -0.039 0.000 0.885 304 Q CB -0.212 28.500 28.738 -0.044 0.000 0.963 304 Q HN 0.386 nan 8.270 nan 0.000 0.471 305 V N 1.777 121.688 119.914 -0.005 0.000 2.270 305 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 305 V C 2.255 178.336 176.094 -0.022 0.000 1.043 305 V CA 2.235 64.538 62.300 0.005 0.000 1.014 305 V CB -1.014 30.829 31.823 0.034 0.000 0.645 305 V HN 0.443 nan 8.190 nan 0.000 0.447 306 T N 0.104 114.646 114.554 -0.019 0.000 2.720 306 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 306 T C 1.988 176.648 174.700 -0.067 0.000 1.037 306 T CA 1.622 63.704 62.100 -0.030 0.000 1.144 306 T CB -0.319 68.539 68.868 -0.018 0.000 0.864 306 T HN 0.169 nan 8.240 nan 0.000 0.444 307 M N 1.042 120.598 119.600 -0.072 0.000 2.117 307 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 307 M C 2.359 178.555 176.300 -0.175 0.000 1.065 307 M CA 1.432 56.670 55.300 -0.103 0.000 1.114 307 M CB -1.218 31.329 32.600 -0.088 0.000 1.361 307 M HN 0.223 nan 8.290 nan 0.000 0.408 308 E N 0.465 120.549 120.200 -0.193 0.000 2.110 308 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 308 E C 1.895 178.103 176.600 -0.653 0.000 0.988 308 E CA 1.664 57.861 56.400 -0.337 0.000 0.804 308 E CB -0.181 29.396 29.700 -0.204 0.000 0.745 308 E HN 0.395 nan 8.360 nan 0.000 0.458 309 A N 0.496 123.083 122.820 -0.390 0.000 1.969 309 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 309 A C 2.151 179.581 177.584 -0.257 0.000 1.169 309 A CA 1.411 53.263 52.037 -0.309 0.000 0.635 309 A CB -0.394 18.571 19.000 -0.059 0.000 0.810 309 A HN 0.195 nan 8.150 nan 0.000 0.445 310 R N -0.488 119.880 120.500 -0.219 0.000 2.148 310 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 310 R C 1.733 177.928 176.300 -0.174 0.000 1.088 310 R CA 1.005 57.012 56.100 -0.155 0.000 0.985 310 R CB -0.230 29.994 30.300 -0.128 0.000 0.880 310 R HN 0.466 nan 8.270 nan 0.000 0.451 311 N N 0.135 118.670 118.700 -0.276 0.000 2.084 311 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 311 N C 1.490 176.965 175.510 -0.058 0.000 1.030 311 N CA 1.399 54.317 53.050 -0.220 0.000 0.849 311 N CB -0.306 38.014 38.487 -0.277 0.000 1.012 311 N HN 0.202 nan 8.380 nan 0.000 0.423 312 Y N 0.575 120.864 120.300 -0.018 0.000 2.224 312 Y HA -0.000 4.550 4.550 -0.000 0.000 0.289 312 Y C 2.585 178.482 175.900 -0.004 0.000 1.146 312 Y CA 0.695 58.797 58.100 0.003 0.000 1.182 312 Y CB -1.298 37.164 38.460 0.004 0.000 0.983 312 Y HN 0.043 nan 8.280 nan 0.000 0.524 313 G N 0.103 108.963 108.800 0.099 0.000 2.422 313 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 313 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 313 G C 1.719 176.633 174.900 0.022 0.000 1.146 313 G CA 0.981 46.105 45.100 0.041 0.000 0.769 313 G HN 0.357 nan 8.290 nan 0.000 0.547 314 L N 1.640 122.856 121.223 -0.012 0.000 1.994 314 L HA 0.189 4.529 4.340 -0.000 0.000 0.208 314 L C 2.977 179.881 176.870 0.057 0.000 1.071 314 L CA 2.299 57.126 54.840 -0.021 0.000 0.745 314 L CB -1.185 40.817 42.059 -0.095 0.000 0.892 314 L HN 0.225 nan 8.230 nan 0.000 0.431 315 A N -0.164 122.666 122.820 0.016 0.000 1.917 315 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 315 A C 2.445 180.197 177.584 0.279 0.000 1.182 315 A CA 1.993 54.088 52.037 0.097 0.000 0.633 315 A CB -0.713 18.409 19.000 0.203 0.000 0.819 315 A HN 0.522 nan 8.150 nan 0.000 0.448 316 R N -0.474 120.132 120.500 0.177 0.000 2.127 316 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 316 R C 1.879 178.228 176.300 0.082 0.000 1.134 316 R CA 2.175 58.352 56.100 0.128 0.000 0.975 316 R CB -1.111 29.234 30.300 0.075 0.000 0.865 316 R HN 0.756 nan 8.270 nan 0.000 0.447 317 H N -1.440 117.586 119.070 -0.073 0.000 2.457 317 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 317 H C 0.482 175.581 175.328 -0.383 0.000 1.092 317 H CA 2.062 57.930 56.048 -0.301 0.000 1.309 317 H CB 0.002 29.448 29.762 -0.526 0.000 1.382 317 H HN 0.381 nan 8.280 nan 0.000 0.535 318 Y N -0.563 119.848 120.300 0.186 0.000 2.485 318 Y HA 0.131 4.681 4.550 -0.000 0.000 0.260 318 Y C 0.468 176.464 175.900 0.160 0.000 1.173 318 Y CA 0.096 58.317 58.100 0.201 0.000 1.252 318 Y CB 0.344 39.048 38.460 0.406 0.000 1.123 318 Y HN 0.108 nan 8.280 nan 0.000 0.524 319 D N 1.534 122.059 120.400 0.209 0.000 2.802 319 D HA -0.152 4.488 4.640 -0.000 0.000 0.229 319 D C -2.589 173.814 176.300 0.172 0.000 1.203 319 D CA -0.022 54.066 54.000 0.148 0.000 0.712 319 D CB 0.038 40.882 40.800 0.073 0.000 0.973 319 D HN 0.174 nan 8.370 nan 0.000 0.407 320 P HA 0.033 nan 4.420 nan 0.000 0.274 320 P C 0.839 178.218 177.300 0.131 0.000 1.237 320 P CA -0.562 62.609 63.100 0.119 0.000 0.793 320 P CB 0.461 32.221 31.700 0.099 0.000 0.977 321 F N 2.451 122.371 119.950 -0.049 0.000 2.206 321 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 321 F C 0.908 176.656 175.800 -0.087 0.000 1.090 321 F CA 0.986 58.939 58.000 -0.077 0.000 1.323 321 F CB -0.041 38.883 39.000 -0.128 0.000 1.028 321 F HN 0.239 nan 8.300 nan 0.000 0.492 322 I N -1.426 119.016 120.570 -0.214 0.000 2.752 322 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 322 I C -1.631 174.573 176.117 0.144 0.000 1.219 322 I CA -1.141 60.019 61.300 -0.234 0.000 1.030 322 I CB 2.098 39.686 38.000 -0.686 0.000 1.259 322 I HN -0.350 nan 8.210 nan 0.000 0.423 323 V N 4.383 124.451 119.914 0.257 0.000 2.735 323 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 323 V C -0.708 175.565 176.094 0.298 0.000 1.061 323 V CA -0.475 62.045 62.300 0.367 0.000 0.913 323 V CB 2.015 34.006 31.823 0.280 0.000 1.005 323 V HN 0.983 nan 8.190 nan 0.000 0.428 324 N N 0.548 119.456 118.700 0.346 0.000 2.242 324 N HA 0.292 5.032 4.740 -0.000 0.000 0.292 324 N C -0.827 174.790 175.510 0.178 0.000 1.125 324 N CA -0.426 52.699 53.050 0.125 0.000 0.783 324 N CB 2.325 40.775 38.487 -0.063 0.000 1.558 324 N HN 0.514 nan 8.380 nan 0.000 0.472 325 T N 0.101 114.739 114.554 0.141 0.000 2.907 325 T HA 0.234 4.584 4.350 -0.000 0.000 0.298 325 T C -0.225 174.544 174.700 0.114 0.000 1.017 325 T CA -0.318 61.884 62.100 0.170 0.000 1.118 325 T CB 0.191 69.183 68.868 0.206 0.000 0.948 325 T HN 0.326 nan 8.240 nan 0.000 0.531 326 V N 7.395 127.370 119.914 0.102 0.000 2.217 326 V HA 0.215 4.335 4.120 -0.000 0.000 0.264 326 V C 1.426 177.630 176.094 0.183 0.000 1.107 326 V CA -0.348 61.998 62.300 0.077 0.000 0.913 326 V CB 0.288 32.018 31.823 -0.154 0.000 1.153 326 V HN 0.862 nan 8.190 nan 0.000 0.469 327 V N 4.321 124.348 119.914 0.189 0.000 2.295 327 V HA -0.078 4.042 4.120 -0.000 0.000 0.246 327 V C 1.908 178.133 176.094 0.218 0.000 1.049 327 V CA 2.681 65.093 62.300 0.188 0.000 1.024 327 V CB -0.012 31.907 31.823 0.160 0.000 0.648 327 V HN 0.834 nan 8.190 nan 0.000 0.447 328 G N -2.364 106.593 108.800 0.262 0.000 3.805 328 G HA2 0.056 4.016 3.960 -0.000 0.000 0.290 328 G HA3 0.056 4.016 3.960 -0.000 0.000 0.290 328 G C 0.786 175.857 174.900 0.285 0.000 1.077 328 G CA -0.019 45.239 45.100 0.263 0.000 0.852 328 G HN 0.495 nan 8.290 nan 0.000 0.531 329 F N 0.255 120.267 119.950 0.103 0.000 2.325 329 F HA 0.154 4.681 4.527 -0.000 0.000 0.299 329 F C 1.914 177.727 175.800 0.021 0.000 1.090 329 F CA 1.109 59.096 58.000 -0.021 0.000 1.392 329 F CB 0.296 39.234 39.000 -0.103 0.000 1.053 329 F HN 0.176 nan 8.300 nan 0.000 0.521 330 I N -1.086 119.539 120.570 0.093 0.000 2.726 330 I HA 0.324 4.494 4.170 -0.000 0.000 0.243 330 I C 1.144 177.320 176.117 0.099 0.000 1.082 330 I CA 0.670 62.018 61.300 0.080 0.000 1.447 330 I CB -0.229 37.942 38.000 0.284 0.000 1.250 330 I HN 0.117 nan 8.210 nan 0.000 0.453 331 G N -0.217 108.619 108.800 0.060 0.000 2.327 331 G HA2 0.089 4.049 3.960 -0.000 0.000 0.291 331 G HA3 0.089 4.049 3.960 -0.000 0.000 0.291 331 G C -2.584 172.209 174.900 -0.178 0.000 1.290 331 G CA -0.267 44.711 45.100 -0.204 0.000 0.857 331 G HN -0.166 nan 8.290 nan 0.000 0.520 332 P HA 0.001 nan 4.420 nan 0.000 0.223 332 P C 1.478 178.725 177.300 -0.089 0.000 1.151 332 P CA 1.469 64.531 63.100 -0.064 0.000 0.787 332 P CB 0.097 31.790 31.700 -0.012 0.000 0.788 333 E N 0.051 120.090 120.200 -0.268 0.000 2.204 333 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 333 E C 1.250 177.621 176.600 -0.381 0.000 0.990 333 E CA 1.371 57.534 56.400 -0.395 0.000 0.821 333 E CB -1.059 28.287 29.700 -0.590 0.000 0.750 333 E HN 0.412 nan 8.360 nan 0.000 0.477 334 Y N 0.164 120.480 120.300 0.027 0.000 2.559 334 Y HA 0.366 4.916 4.550 -0.000 0.000 0.279 334 Y C 1.159 177.097 175.900 0.063 0.000 1.117 334 Y CA -0.358 57.768 58.100 0.043 0.000 1.263 334 Y CB 0.921 39.411 38.460 0.051 0.000 1.230 334 Y HN -0.180 nan 8.280 nan 0.000 0.528 335 L N -0.229 121.115 121.223 0.202 0.000 2.446 335 L HA 0.196 4.536 4.340 -0.000 0.000 0.268 335 L C -0.178 176.786 176.870 0.156 0.000 0.975 335 L CA -0.570 54.370 54.840 0.168 0.000 0.848 335 L CB 1.644 43.799 42.059 0.159 0.000 1.225 335 L HN 0.202 nan 8.230 nan 0.000 0.410 336 Y N 4.023 124.332 120.300 0.015 0.000 2.231 336 Y HA -0.005 4.545 4.550 -0.000 0.000 0.294 336 Y C 0.773 176.668 175.900 -0.010 0.000 1.120 336 Y CA 0.768 58.859 58.100 -0.015 0.000 1.141 336 Y CB 0.625 39.076 38.460 -0.014 0.000 1.022 336 Y HN 0.811 nan 8.280 nan 0.000 0.523 337 N N -1.323 117.245 118.700 -0.220 0.000 3.157 337 N HA 0.144 4.884 4.740 -0.000 0.000 0.291 337 N C -0.232 175.186 175.510 -0.154 0.000 1.515 337 N CA -0.083 52.751 53.050 -0.359 0.000 0.807 337 N CB 0.108 38.265 38.487 -0.551 0.000 1.672 337 N HN -0.127 nan 8.380 nan 0.000 0.592 338 D N 0.129 120.431 120.400 -0.163 0.000 2.177 338 D HA -0.246 4.394 4.640 -0.000 0.000 0.189 338 D C 1.689 177.959 176.300 -0.050 0.000 1.002 338 D CA 2.267 56.207 54.000 -0.101 0.000 0.845 338 D CB -0.122 40.611 40.800 -0.112 0.000 0.960 338 D HN 0.635 nan 8.370 nan 0.000 0.447 339 R N 0.418 120.888 120.500 -0.051 0.000 2.115 339 R HA -0.259 4.081 4.340 -0.000 0.000 0.239 339 R C 2.215 178.523 176.300 0.012 0.000 1.133 339 R CA 2.038 58.129 56.100 -0.014 0.000 0.935 339 R CB -0.249 30.047 30.300 -0.008 0.000 0.853 339 R HN 0.305 nan 8.270 nan 0.000 0.433 340 Q N -0.169 119.645 119.800 0.023 0.000 2.119 340 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 340 Q C 2.246 178.284 176.000 0.065 0.000 0.972 340 Q CA 1.630 57.467 55.803 0.056 0.000 0.847 340 Q CB -0.028 28.763 28.738 0.087 0.000 0.903 340 Q HN 0.478 nan 8.270 nan 0.000 0.433 341 I N 0.249 120.852 120.570 0.055 0.000 2.252 341 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 341 I C 2.067 178.229 176.117 0.075 0.000 1.102 341 I CA 0.995 62.341 61.300 0.078 0.000 1.385 341 I CB -0.157 37.892 38.000 0.080 0.000 1.064 341 I HN 0.186 nan 8.210 nan 0.000 0.414 342 I N 0.388 120.988 120.570 0.050 0.000 2.127 342 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 342 I C 2.769 178.923 176.117 0.061 0.000 1.075 342 I CA 1.257 62.586 61.300 0.049 0.000 1.334 342 I CB -0.326 37.690 38.000 0.027 0.000 1.040 342 I HN 0.167 nan 8.210 nan 0.000 0.405 343 R N 1.565 122.098 120.500 0.055 0.000 2.096 343 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 343 R C 2.157 178.506 176.300 0.082 0.000 1.139 343 R CA 2.117 58.252 56.100 0.059 0.000 0.952 343 R CB -0.850 29.479 30.300 0.049 0.000 0.854 343 R HN 0.391 nan 8.270 nan 0.000 0.436 344 A N -0.554 122.321 122.820 0.092 0.000 1.902 344 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 344 A C 2.430 180.096 177.584 0.137 0.000 1.181 344 A CA 1.683 53.788 52.037 0.113 0.000 0.623 344 A CB -1.427 17.643 19.000 0.116 0.000 0.818 344 A HN 0.545 nan 8.150 nan 0.000 0.443 345 G N -0.157 108.719 108.800 0.127 0.000 2.440 345 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 345 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 345 G C 1.554 176.550 174.900 0.160 0.000 1.154 345 G CA 1.094 46.274 45.100 0.134 0.000 0.767 345 G HN 0.435 nan 8.290 nan 0.000 0.552 346 L N -0.163 121.146 121.223 0.143 0.000 2.056 346 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 346 L C 2.878 179.876 176.870 0.214 0.000 1.078 346 L CA 1.135 56.078 54.840 0.172 0.000 0.749 346 L CB -0.413 41.713 42.059 0.112 0.000 0.901 346 L HN 0.284 nan 8.230 nan 0.000 0.433 347 E N 0.144 120.451 120.200 0.177 0.000 2.031 347 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 347 E C 1.816 178.589 176.600 0.288 0.000 0.994 347 E CA 1.454 57.977 56.400 0.206 0.000 0.800 347 E CB -0.013 29.777 29.700 0.150 0.000 0.752 347 E HN 0.417 nan 8.360 nan 0.000 0.447 348 D N -0.290 120.273 120.400 0.272 0.000 2.104 348 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 348 D C 1.814 178.253 176.300 0.231 0.000 0.994 348 D CA 1.156 55.366 54.000 0.350 0.000 0.830 348 D CB -0.515 40.473 40.800 0.314 0.000 0.959 348 D HN 0.307 nan 8.370 nan 0.000 0.452 349 H N -0.585 118.547 119.070 0.103 0.000 2.353 349 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 349 H C 2.164 177.514 175.328 0.038 0.000 1.090 349 H CA 1.172 57.229 56.048 0.015 0.000 1.327 349 H CB -0.334 29.450 29.762 0.037 0.000 1.383 349 H HN 0.166 nan 8.280 nan 0.000 0.508 350 F N 1.246 121.123 119.950 -0.121 0.000 2.134 350 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 350 F C 2.574 178.314 175.800 -0.100 0.000 1.097 350 F CA 1.429 59.339 58.000 -0.150 0.000 1.264 350 F CB -0.314 38.685 39.000 -0.002 0.000 1.001 350 F HN 0.074 nan 8.300 nan 0.000 0.479 351 M N 0.169 119.801 119.600 0.053 0.000 2.117 351 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 351 M C 2.516 178.750 176.300 -0.109 0.000 1.065 351 M CA 1.631 56.957 55.300 0.044 0.000 1.114 351 M CB -1.288 31.540 32.600 0.379 0.000 1.361 351 M HN 0.357 nan 8.290 nan 0.000 0.408 352 G N 0.790 109.353 108.800 -0.395 0.000 2.446 352 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 352 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 352 G C 1.695 176.363 174.900 -0.387 0.000 1.168 352 G CA 0.759 45.451 45.100 -0.680 0.000 0.771 352 G HN 0.244 nan 8.290 nan 0.000 0.551 353 K N -0.075 120.064 120.400 -0.435 0.000 2.057 353 K HA 0.032 4.352 4.320 -0.000 0.000 0.207 353 K C 2.388 178.794 176.600 -0.324 0.000 1.049 353 K CA 0.511 56.578 56.287 -0.367 0.000 0.931 353 K CB -0.775 31.460 32.500 -0.442 0.000 0.714 353 K HN 0.321 nan 8.250 nan 0.000 0.440 354 L N 1.664 122.615 121.223 -0.454 0.000 2.083 354 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 354 L C 1.733 178.501 176.870 -0.170 0.000 1.083 354 L CA 1.684 56.309 54.840 -0.359 0.000 0.752 354 L CB -0.603 41.144 42.059 -0.521 0.000 0.899 354 L HN 0.009 nan 8.230 nan 0.000 0.433 355 S N -0.135 115.489 115.700 -0.127 0.000 2.555 355 S HA 0.193 4.663 4.470 -0.000 0.000 0.230 355 S C 1.315 175.889 174.600 -0.043 0.000 0.978 355 S CA 0.633 58.810 58.200 -0.039 0.000 0.934 355 S CB -0.500 62.729 63.200 0.049 0.000 0.766 355 S HN 0.754 nan 8.310 nan 0.000 0.533 356 G N 2.094 110.845 108.800 -0.081 0.000 2.212 356 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.255 356 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.255 356 G C -0.039 174.841 174.900 -0.034 0.000 1.062 356 G CA 0.361 45.428 45.100 -0.055 0.000 0.815 356 G HN 0.677 nan 8.290 nan 0.000 0.497 357 I N -3.184 117.351 120.570 -0.058 0.000 2.910 357 I HA 0.838 5.008 4.170 -0.000 0.000 0.310 357 I C 0.608 176.692 176.117 -0.056 0.000 1.043 357 I CA -1.075 60.209 61.300 -0.027 0.000 1.053 357 I CB 2.170 40.179 38.000 0.014 0.000 1.242 357 I HN 0.027 nan 8.210 nan 0.000 0.452 358 S N 3.803 119.488 115.700 -0.025 0.000 3.900 358 S HA 0.275 4.745 4.470 -0.000 0.000 0.248 358 S C -0.110 174.487 174.600 -0.005 0.000 1.310 358 S CA -0.535 57.638 58.200 -0.046 0.000 0.915 358 S CB -0.862 62.265 63.200 -0.121 0.000 1.588 358 S HN 0.489 nan 8.310 nan 0.000 0.472 359 M N 4.446 124.029 119.600 -0.028 0.000 2.120 359 M HA 0.568 5.048 4.480 -0.000 0.000 0.354 359 M C 0.358 176.646 176.300 -0.021 0.000 1.287 359 M CA -0.134 55.141 55.300 -0.042 0.000 1.103 359 M CB 0.584 33.097 32.600 -0.144 0.000 1.623 359 M HN 0.475 nan 8.290 nan 0.000 0.471 360 G N 2.616 111.268 108.800 -0.247 0.000 2.887 360 G HA2 0.712 4.672 3.960 -0.000 0.000 0.277 360 G HA3 0.712 4.672 3.960 -0.000 0.000 0.277 360 G C -1.676 172.969 174.900 -0.424 0.000 1.346 360 G CA -0.592 44.112 45.100 -0.659 0.000 1.058 360 G HN 0.806 nan 8.290 nan 0.000 0.535 361 C N 0.290 119.327 119.300 -0.438 0.000 2.642 361 C HA 0.540 5.000 4.460 -0.000 0.000 0.344 361 C C -1.146 173.766 174.990 -0.129 0.000 1.110 361 C CA -0.933 57.979 59.018 -0.176 0.000 1.298 361 C CB 1.027 28.721 27.740 -0.077 0.000 1.827 361 C HN 0.722 nan 8.230 nan 0.000 0.467 362 D N 4.527 124.914 120.400 -0.021 0.000 2.402 362 D HA 0.212 4.852 4.640 -0.000 0.000 0.235 362 D C 0.104 176.477 176.300 0.121 0.000 1.226 362 D CA -0.037 54.005 54.000 0.070 0.000 0.918 362 D CB 0.086 40.963 40.800 0.128 0.000 1.043 362 D HN 0.669 nan 8.370 nan 0.000 0.506 363 C N 5.317 124.677 119.300 0.100 0.000 2.520 363 C HA 0.406 4.866 4.460 -0.000 0.000 0.369 363 C C 0.876 175.967 174.990 0.169 0.000 1.244 363 C CA -0.954 58.141 59.018 0.127 0.000 1.677 363 C CB -2.159 25.640 27.740 0.097 0.000 2.324 363 C HN 0.714 nan 8.230 nan 0.000 0.557 364 C N 3.729 123.177 119.300 0.246 0.000 3.318 364 C HA 1.005 5.465 4.460 -0.000 0.000 0.322 364 C C -1.084 174.139 174.990 0.389 0.000 1.398 364 C CA -0.987 58.204 59.018 0.289 0.000 1.339 364 C CB 1.096 29.141 27.740 0.508 0.000 1.668 364 C HN 0.897 nan 8.230 nan 0.000 0.462 365 Y N -0.987 119.456 120.300 0.237 0.000 2.713 365 Y HA 0.823 5.373 4.550 -0.000 0.000 0.335 365 Y C -0.454 175.572 175.900 0.210 0.000 1.222 365 Y CA -0.174 58.034 58.100 0.181 0.000 1.061 365 Y CB 0.709 39.221 38.460 0.086 0.000 1.314 365 Y HN 1.159 nan 8.280 nan 0.000 0.453 366 T N -1.731 112.980 114.554 0.261 0.000 2.942 366 T HA 0.393 4.743 4.350 -0.000 0.000 0.289 366 T C -0.216 174.680 174.700 0.327 0.000 1.044 366 T CA -0.970 61.254 62.100 0.207 0.000 1.023 366 T CB 1.613 70.657 68.868 0.293 0.000 1.123 366 T HN 0.732 nan 8.240 nan 0.000 0.512 367 N N 0.021 118.874 118.700 0.255 0.000 2.467 367 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 367 N C 1.250 176.911 175.510 0.252 0.000 1.106 367 N CA 0.678 53.862 53.050 0.224 0.000 0.892 367 N CB -0.271 38.283 38.487 0.112 0.000 0.969 367 N HN 0.903 nan 8.380 nan 0.000 0.454 368 H N -2.080 117.029 119.070 0.066 0.000 2.551 368 H HA 0.578 5.134 4.556 -0.000 0.000 0.271 368 H C 0.560 175.935 175.328 0.080 0.000 0.984 368 H CA -0.549 55.532 56.048 0.055 0.000 1.164 368 H CB 0.419 30.196 29.762 0.025 0.000 1.437 368 H HN -0.028 nan 8.280 nan 0.000 0.550 369 A N 1.167 124.012 122.820 0.041 0.000 2.269 369 A HA 0.180 4.500 4.320 -0.000 0.000 0.319 369 A C -0.603 176.983 177.584 0.003 0.000 1.110 369 A CA -0.587 51.448 52.037 -0.004 0.000 0.847 369 A CB 0.701 19.707 19.000 0.011 0.000 1.161 369 A HN 0.418 nan 8.150 nan 0.000 0.497 370 D N 0.326 120.653 120.400 -0.122 0.000 2.558 370 D HA 0.515 5.154 4.640 -0.000 0.000 0.221 370 D C -0.121 176.035 176.300 -0.239 0.000 1.143 370 D CA 0.984 54.848 54.000 -0.228 0.000 1.010 370 D CB -0.281 40.198 40.800 -0.534 0.000 1.068 370 D HN 0.783 nan 8.370 nan 0.000 0.511 371 A N 2.702 125.410 122.820 -0.186 0.000 2.612 371 A HA 0.650 4.970 4.320 -0.000 0.000 0.293 371 A C -1.436 175.847 177.584 -0.503 0.000 1.075 371 A CA -0.854 50.993 52.037 -0.317 0.000 0.680 371 A CB 1.507 20.350 19.000 -0.261 0.000 1.279 371 A HN 0.449 nan 8.150 nan 0.000 0.411 372 D N -0.917 119.036 120.400 -0.746 0.000 2.825 372 D HA 0.390 5.030 4.640 -0.000 0.000 0.327 372 D C 0.490 176.347 176.300 -0.740 0.000 1.277 372 D CA -0.392 53.161 54.000 -0.745 0.000 0.950 372 D CB 0.443 41.080 40.800 -0.272 0.000 1.438 372 D HN 0.247 nan 8.370 nan 0.000 0.526 373 Q N -0.577 119.085 119.800 -0.230 0.000 2.224 373 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 373 Q C 1.123 177.092 176.000 -0.052 0.000 0.970 373 Q CA 1.603 57.408 55.803 0.004 0.000 0.865 373 Q CB -0.359 28.425 28.738 0.077 0.000 0.922 373 Q HN 0.417 nan 8.270 nan 0.000 0.445 374 N N -0.146 118.496 118.700 -0.098 0.000 2.364 374 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 374 N C 1.460 176.921 175.510 -0.081 0.000 1.022 374 N CA 0.892 53.897 53.050 -0.075 0.000 0.883 374 N CB -0.221 38.221 38.487 -0.075 0.000 0.965 374 N HN 0.310 nan 8.380 nan 0.000 0.438 375 L N 1.445 122.584 121.223 -0.139 0.000 2.027 375 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 375 L C 1.467 178.320 176.870 -0.028 0.000 1.074 375 L CA 1.769 56.543 54.840 -0.110 0.000 0.745 375 L CB -0.972 40.973 42.059 -0.191 0.000 0.898 375 L HN -0.044 nan 8.230 nan 0.000 0.433 376 N N 0.310 119.019 118.700 0.015 0.000 2.205 376 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 376 N C 1.744 177.282 175.510 0.047 0.000 1.015 376 N CA 1.690 54.791 53.050 0.085 0.000 0.862 376 N CB -0.181 38.399 38.487 0.155 0.000 0.986 376 N HN 0.611 nan 8.380 nan 0.000 0.429 377 E N 0.175 120.387 120.200 0.020 0.000 2.072 377 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 377 E C 1.370 177.971 176.600 0.000 0.000 0.982 377 E CA 0.505 56.910 56.400 0.010 0.000 0.803 377 E CB -0.040 29.659 29.700 -0.001 0.000 0.755 377 E HN 0.314 nan 8.360 nan 0.000 0.453 378 N N 1.165 119.860 118.700 -0.008 0.000 2.036 378 N HA -0.178 4.562 4.740 -0.000 0.000 0.195 378 N C 1.823 177.334 175.510 0.003 0.000 1.037 378 N CA 0.889 53.934 53.050 -0.008 0.000 0.855 378 N CB -0.413 38.065 38.487 -0.016 0.000 1.033 378 N HN 0.087 nan 8.380 nan 0.000 0.423 379 L N 1.642 122.874 121.223 0.015 0.000 2.056 379 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 379 L C 2.256 179.141 176.870 0.026 0.000 1.078 379 L CA 1.338 56.194 54.840 0.027 0.000 0.749 379 L CB -0.821 41.265 42.059 0.046 0.000 0.901 379 L HN 0.277 nan 8.230 nan 0.000 0.433 380 M N -1.945 117.676 119.600 0.034 0.000 2.202 380 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 380 M C 2.083 178.377 176.300 -0.009 0.000 1.063 380 M CA 2.137 57.464 55.300 0.045 0.000 1.097 380 M CB -0.803 31.839 32.600 0.070 0.000 1.382 380 M HN 0.260 nan 8.290 nan 0.000 0.413 381 I N 0.867 121.420 120.570 -0.028 0.000 2.277 381 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 381 I C 2.474 178.564 176.117 -0.046 0.000 1.094 381 I CA 0.879 62.142 61.300 -0.062 0.000 1.393 381 I CB -0.388 37.584 38.000 -0.046 0.000 1.078 381 I HN 0.318 nan 8.210 nan 0.000 0.417 382 L N 0.371 121.585 121.223 -0.015 0.000 1.990 382 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 382 L C 2.565 179.436 176.870 0.001 0.000 1.072 382 L CA 1.609 56.451 54.840 0.003 0.000 0.755 382 L CB -0.670 41.400 42.059 0.018 0.000 0.889 382 L HN 0.262 nan 8.230 nan 0.000 0.432 383 L N -0.631 120.584 121.223 -0.014 0.000 2.083 383 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 383 L C 2.871 179.702 176.870 -0.064 0.000 1.083 383 L CA 1.057 55.856 54.840 -0.069 0.000 0.752 383 L CB -0.675 41.326 42.059 -0.097 0.000 0.899 383 L HN 0.276 nan 8.230 nan 0.000 0.433 384 A N 0.195 122.993 122.820 -0.037 0.000 1.908 384 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 384 A C 2.435 179.992 177.584 -0.046 0.000 1.181 384 A CA 2.368 54.355 52.037 -0.083 0.000 0.627 384 A CB -1.051 17.704 19.000 -0.407 0.000 0.818 384 A HN 0.531 nan 8.150 nan 0.000 0.445 385 T N -2.307 112.226 114.554 -0.036 0.000 2.881 385 T HA 0.089 4.439 4.350 -0.000 0.000 0.270 385 T C 1.701 176.430 174.700 0.049 0.000 1.068 385 T CA 1.483 63.587 62.100 0.007 0.000 1.131 385 T CB -0.477 68.402 68.868 0.018 0.000 0.871 385 T HN 0.616 nan 8.240 nan 0.000 0.479 386 A N 0.903 123.760 122.820 0.063 0.000 2.209 386 A HA 0.507 4.827 4.320 -0.000 0.000 0.212 386 A C 2.093 179.796 177.584 0.200 0.000 1.158 386 A CA 0.774 52.898 52.037 0.146 0.000 0.742 386 A CB -1.311 17.809 19.000 0.201 0.000 0.790 386 A HN 1.507 nan 8.150 nan 0.000 0.472 387 G N -1.677 107.191 108.800 0.115 0.000 2.143 387 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 387 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 387 G C 0.450 175.439 174.900 0.149 0.000 0.991 387 G CA 0.190 45.375 45.100 0.142 0.000 0.689 387 G HN 1.152 nan 8.290 nan 0.000 0.522 388 C N 0.485 119.742 119.300 -0.072 0.000 2.211 388 C HA 0.071 4.531 4.460 -0.000 0.000 0.393 388 C C 2.097 177.077 174.990 -0.018 0.000 1.531 388 C CA 0.797 59.656 59.018 -0.265 0.000 1.465 388 C CB -0.716 26.843 27.740 -0.303 0.000 2.534 388 C HN 0.582 nan 8.230 nan 0.000 0.592 389 N N 2.392 121.073 118.700 -0.031 0.000 2.120 389 N HA 0.048 4.788 4.740 -0.000 0.000 0.188 389 N C -0.285 175.163 175.510 -0.104 0.000 1.024 389 N CA 1.978 55.020 53.050 -0.014 0.000 0.852 389 N CB -0.103 38.420 38.487 0.061 0.000 1.003 389 N HN 0.929 nan 8.380 nan 0.000 0.424 390 Y N -2.174 117.892 120.300 -0.390 0.000 2.641 390 Y HA 0.507 5.057 4.550 -0.000 0.000 0.333 390 Y C -0.937 174.737 175.900 -0.377 0.000 1.174 390 Y CA -1.899 55.866 58.100 -0.559 0.000 1.057 390 Y CB 0.462 38.670 38.460 -0.420 0.000 1.322 390 Y HN -0.104 nan 8.280 nan 0.000 0.457 391 I N -0.217 120.176 120.570 -0.294 0.000 3.436 391 I HA 0.675 4.845 4.170 -0.000 0.000 0.300 391 I C -0.493 175.655 176.117 0.051 0.000 1.131 391 I CA -1.562 59.677 61.300 -0.101 0.000 1.001 391 I CB 1.800 39.838 38.000 0.063 0.000 1.305 391 I HN 0.527 nan 8.210 nan 0.000 0.494 392 M N 1.336 120.977 119.600 0.067 0.000 2.267 392 M HA 0.571 5.051 4.480 -0.000 0.000 0.303 392 M C 0.108 176.447 176.300 0.065 0.000 1.164 392 M CA -0.403 54.948 55.300 0.085 0.000 1.060 392 M CB 0.591 33.237 32.600 0.076 0.000 1.455 392 M HN 0.846 nan 8.290 nan 0.000 0.483 393 G N 1.509 110.349 108.800 0.066 0.000 2.719 393 G HA2 0.733 4.693 3.960 -0.000 0.000 0.298 393 G HA3 0.733 4.693 3.960 -0.000 0.000 0.298 393 G C -1.157 173.560 174.900 -0.304 0.000 1.433 393 G CA -0.610 44.469 45.100 -0.034 0.000 1.034 393 G HN 0.591 nan 8.290 nan 0.000 0.517 394 M N 1.502 120.670 119.600 -0.720 0.000 2.658 394 M HA 0.387 4.867 4.480 -0.000 0.000 0.295 394 M C -2.688 172.880 176.300 -1.220 0.000 1.248 394 M CA -2.067 52.709 55.300 -0.872 0.000 0.843 394 M CB 3.089 35.470 32.600 -0.365 0.000 1.749 394 M HN 0.140 nan 8.290 nan 0.000 0.464 395 P HA 0.129 nan 4.420 nan 0.000 0.259 395 P C -0.051 177.103 177.300 -0.242 0.000 1.211 395 P CA 0.559 63.441 63.100 -0.364 0.000 0.810 395 P CB -0.081 31.613 31.700 -0.009 0.000 0.815 396 L N 2.233 123.338 121.223 -0.196 0.000 4.813 396 L HA -0.337 4.003 4.340 -0.000 0.000 0.434 396 L C 1.339 178.104 176.870 -0.174 0.000 1.106 396 L CA 0.815 55.572 54.840 -0.137 0.000 0.991 396 L CB -2.342 39.661 42.059 -0.093 0.000 2.005 396 L HN 0.726 nan 8.230 nan 0.000 0.817 397 G N -0.802 107.843 108.800 -0.258 0.000 2.176 397 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 397 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 397 G C -0.047 174.682 174.900 -0.285 0.000 0.979 397 G CA 0.343 45.286 45.100 -0.262 0.000 0.641 397 G HN 0.502 nan 8.290 nan 0.000 0.530 398 D N 1.184 121.449 120.400 -0.225 0.000 2.380 398 D HA 0.411 5.051 4.640 -0.000 0.000 0.230 398 D C -0.492 175.714 176.300 -0.157 0.000 1.154 398 D CA -0.498 53.393 54.000 -0.183 0.000 0.859 398 D CB 0.595 41.329 40.800 -0.111 0.000 1.045 398 D HN 0.108 nan 8.370 nan 0.000 0.495 399 D N 3.622 123.920 120.400 -0.170 0.000 2.325 399 D HA 0.038 4.678 4.640 -0.000 0.000 0.251 399 D C 1.465 177.765 176.300 0.000 0.000 1.196 399 D CA -0.381 53.591 54.000 -0.047 0.000 0.866 399 D CB 0.767 41.612 40.800 0.075 0.000 1.101 399 D HN 0.557 nan 8.370 nan 0.000 0.476 400 I N 1.429 122.002 120.570 0.005 0.000 3.550 400 I HA 0.033 4.203 4.170 -0.000 0.000 0.295 400 I C 1.301 177.430 176.117 0.021 0.000 1.291 400 I CA 0.260 61.564 61.300 0.008 0.000 1.298 400 I CB -0.015 37.989 38.000 0.007 0.000 1.026 400 I HN 0.309 nan 8.210 nan 0.000 0.491 401 M N 0.167 119.793 119.600 0.043 0.000 1.920 401 M HA 0.209 4.689 4.480 -0.000 0.000 0.321 401 M C 0.582 176.918 176.300 0.060 0.000 0.935 401 M CA 0.530 55.855 55.300 0.042 0.000 1.128 401 M CB 0.321 32.943 32.600 0.036 0.000 2.120 401 M HN 0.268 nan 8.290 nan 0.000 0.734 402 L N 1.508 122.803 121.223 0.121 0.000 2.529 402 L HA 0.167 4.507 4.340 -0.000 0.000 0.223 402 L C -0.257 176.677 176.870 0.107 0.000 1.113 402 L CA 0.123 55.049 54.840 0.143 0.000 0.861 402 L CB -0.156 42.071 42.059 0.280 0.000 1.012 402 L HN 0.413 nan 8.230 nan 0.000 0.461 403 N N 0.165 118.946 118.700 0.134 0.000 2.753 403 N HA -0.214 4.526 4.740 -0.000 0.000 0.252 403 N C -0.967 174.611 175.510 0.114 0.000 1.071 403 N CA 1.106 54.190 53.050 0.056 0.000 0.690 403 N CB -1.445 37.023 38.487 -0.032 0.000 0.906 403 N HN 0.554 nan 8.380 nan 0.000 0.552 404 Y N -2.418 117.809 120.300 -0.122 0.000 2.788 404 Y HA 0.704 5.254 4.550 -0.000 0.000 0.335 404 Y C -1.286 174.477 175.900 -0.228 0.000 1.287 404 Y CA -1.252 56.735 58.100 -0.189 0.000 1.068 404 Y CB 0.592 38.956 38.460 -0.160 0.000 1.340 404 Y HN -0.044 nan 8.280 nan 0.000 0.449 405 Q N 1.243 120.592 119.800 -0.751 0.000 2.333 405 Q HA 0.597 4.937 4.340 -0.000 0.000 0.268 405 Q C -0.254 175.272 176.000 -0.791 0.000 1.007 405 Q CA -0.494 54.831 55.803 -0.797 0.000 0.810 405 Q CB 2.233 30.557 28.738 -0.689 0.000 1.264 405 Q HN 0.895 nan 8.270 nan 0.000 0.452 406 T N 0.127 114.262 114.554 -0.697 0.000 2.850 406 T HA 0.567 4.917 4.350 -0.000 0.000 0.269 406 T C -0.220 174.369 174.700 -0.184 0.000 1.075 406 T CA -0.268 61.611 62.100 -0.370 0.000 0.987 406 T CB 0.515 69.186 68.868 -0.328 0.000 1.889 406 T HN 0.699 nan 8.240 nan 0.000 0.584 407 T N 0.710 115.202 114.554 -0.103 0.000 2.909 407 T HA 0.738 5.088 4.350 -0.000 0.000 0.289 407 T C 0.219 174.838 174.700 -0.135 0.000 1.005 407 T CA -0.710 61.356 62.100 -0.057 0.000 1.084 407 T CB 0.907 69.790 68.868 0.024 0.000 0.975 407 T HN 0.784 nan 8.240 nan 0.000 0.509 408 A N 1.552 124.305 122.820 -0.111 0.000 2.313 408 A HA 0.569 4.889 4.320 -0.000 0.000 0.261 408 A C 0.966 178.466 177.584 -0.139 0.000 1.090 408 A CA -0.822 51.106 52.037 -0.180 0.000 0.807 408 A CB -0.322 18.660 19.000 -0.029 0.000 1.055 408 A HN 0.909 nan 8.150 nan 0.000 0.492 409 F N -0.437 119.423 119.950 -0.150 0.000 2.161 409 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 409 F C 2.128 177.722 175.800 -0.344 0.000 1.089 409 F CA 2.064 59.894 58.000 -0.283 0.000 1.282 409 F CB -0.490 38.180 39.000 -0.549 0.000 1.010 409 F HN 0.769 nan 8.300 nan 0.000 0.485 410 H N -0.315 118.577 119.070 -0.298 0.000 2.390 410 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 410 H C 1.696 177.061 175.328 0.063 0.000 1.106 410 H CA 1.743 57.728 56.048 -0.105 0.000 1.297 410 H CB -0.430 29.273 29.762 -0.098 0.000 1.375 410 H HN 0.173 nan 8.280 nan 0.000 0.509 411 D N -0.675 119.824 120.400 0.165 0.000 2.149 411 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 411 D C 2.041 178.443 176.300 0.170 0.000 0.972 411 D CA 1.206 55.288 54.000 0.137 0.000 0.835 411 D CB -0.384 40.474 40.800 0.096 0.000 0.966 411 D HN 0.340 nan 8.370 nan 0.000 0.476 412 T N 0.790 115.487 114.554 0.238 0.000 2.708 412 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 412 T C 2.013 176.872 174.700 0.265 0.000 1.037 412 T CA 1.521 63.820 62.100 0.331 0.000 1.146 412 T CB -0.213 68.865 68.868 0.350 0.000 0.865 412 T HN 0.181 nan 8.240 nan 0.000 0.435 413 A N 1.122 124.099 122.820 0.261 0.000 1.933 413 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 413 A C 2.542 180.219 177.584 0.155 0.000 1.175 413 A CA 2.077 54.252 52.037 0.230 0.000 0.628 413 A CB -1.235 17.947 19.000 0.304 0.000 0.814 413 A HN 0.473 nan 8.150 nan 0.000 0.444 414 T N -0.296 114.345 114.554 0.145 0.000 2.622 414 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 414 T C 1.887 176.596 174.700 0.015 0.000 1.047 414 T CA 1.725 63.876 62.100 0.085 0.000 1.159 414 T CB -0.617 68.301 68.868 0.083 0.000 0.863 414 T HN 0.127 nan 8.240 nan 0.000 0.422 415 V N 1.483 121.374 119.914 -0.038 0.000 2.282 415 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 415 V C 2.696 178.685 176.094 -0.175 0.000 1.057 415 V CA 1.849 64.029 62.300 -0.200 0.000 1.032 415 V CB -0.556 30.966 31.823 -0.501 0.000 0.645 415 V HN 0.401 nan 8.190 nan 0.000 0.447 416 R N -0.664 119.798 120.500 -0.064 0.000 2.081 416 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 416 R C 2.336 178.647 176.300 0.017 0.000 1.131 416 R CA 1.757 57.865 56.100 0.013 0.000 0.960 416 R CB -0.285 30.091 30.300 0.125 0.000 0.856 416 R HN 0.620 nan 8.270 nan 0.000 0.436 417 Q N 0.060 119.878 119.800 0.030 0.000 2.269 417 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 417 Q C 2.021 178.027 176.000 0.011 0.000 0.946 417 Q CA 0.472 56.293 55.803 0.030 0.000 0.877 417 Q CB 0.063 28.829 28.738 0.046 0.000 0.963 417 Q HN 0.163 nan 8.270 nan 0.000 0.472 418 L N 0.294 121.514 121.223 -0.005 0.000 2.017 418 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 418 L C 1.501 178.356 176.870 -0.024 0.000 1.073 418 L CA 1.755 56.585 54.840 -0.017 0.000 0.745 418 L CB 0.045 42.085 42.059 -0.032 0.000 0.894 418 L HN 0.163 nan 8.230 nan 0.000 0.432 419 L N -0.619 120.578 121.223 -0.043 0.000 2.667 419 L HA 0.197 4.537 4.340 -0.000 0.000 0.232 419 L C 0.469 177.330 176.870 -0.014 0.000 1.138 419 L CA -0.092 54.723 54.840 -0.041 0.000 0.921 419 L CB -0.292 41.717 42.059 -0.083 0.000 1.180 419 L HN 0.370 nan 8.230 nan 0.000 0.487 420 N N 1.565 120.265 118.700 -0.001 0.000 2.705 420 N HA -0.203 4.537 4.740 -0.000 0.000 0.255 420 N C -0.830 174.697 175.510 0.029 0.000 1.008 420 N CA 0.662 53.722 53.050 0.017 0.000 0.742 420 N CB -1.079 37.418 38.487 0.018 0.000 0.906 420 N HN 0.307 nan 8.380 nan 0.000 0.541 421 L N 0.207 121.450 121.223 0.033 0.000 2.334 421 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 421 L C 0.904 177.838 176.870 0.107 0.000 1.020 421 L CA -1.010 53.873 54.840 0.072 0.000 0.812 421 L CB 1.418 43.523 42.059 0.077 0.000 1.264 421 L HN -0.002 nan 8.230 nan 0.000 0.439 422 R N 0.993 121.570 120.500 0.128 0.000 2.828 422 R HA 0.571 4.911 4.340 -0.000 0.000 0.264 422 R C -2.522 173.886 176.300 0.180 0.000 1.022 422 R CA -2.325 53.858 56.100 0.139 0.000 1.021 422 R CB 0.928 31.294 30.300 0.109 0.000 1.163 422 R HN 0.234 nan 8.270 nan 0.000 0.494 423 P HA 0.075 nan 4.420 nan 0.000 0.273 423 P C -0.408 177.001 177.300 0.182 0.000 1.250 423 P CA -0.271 62.964 63.100 0.224 0.000 0.793 423 P CB 0.314 32.227 31.700 0.356 0.000 1.011 424 S N 2.707 118.496 115.700 0.149 0.000 2.715 424 S HA -0.041 4.429 4.470 -0.000 0.000 0.318 424 S C -1.138 173.570 174.600 0.181 0.000 1.242 424 S CA -0.282 58.000 58.200 0.136 0.000 1.044 424 S CB -0.664 62.598 63.200 0.104 0.000 0.760 424 S HN 0.461 nan 8.310 nan 0.000 0.501 425 P HA -0.130 nan 4.420 nan 0.000 0.216 425 P C 0.873 178.255 177.300 0.137 0.000 1.150 425 P CA 1.178 64.352 63.100 0.123 0.000 0.837 425 P CB 0.174 31.928 31.700 0.090 0.000 0.786 426 E N -0.679 119.608 120.200 0.145 0.000 2.051 426 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 426 E C 1.935 178.668 176.600 0.222 0.000 0.991 426 E CA 0.978 57.467 56.400 0.149 0.000 0.799 426 E CB -1.163 28.607 29.700 0.118 0.000 0.748 426 E HN 0.229 nan 8.360 nan 0.000 0.449 427 F N 1.468 121.476 119.950 0.096 0.000 2.146 427 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 427 F C 2.376 178.310 175.800 0.224 0.000 1.096 427 F CA 1.539 59.630 58.000 0.151 0.000 1.275 427 F CB 0.164 39.219 39.000 0.093 0.000 1.008 427 F HN 0.006 nan 8.300 nan 0.000 0.480 428 E N 0.238 120.594 120.200 0.259 0.000 2.085 428 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 428 E C 2.393 179.026 176.600 0.055 0.000 0.994 428 E CA 1.338 57.819 56.400 0.135 0.000 0.801 428 E CB -0.162 29.620 29.700 0.138 0.000 0.743 428 E HN 0.372 nan 8.360 nan 0.000 0.453 429 R N -0.503 120.047 120.500 0.083 0.000 2.096 429 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 429 R C 2.086 178.407 176.300 0.035 0.000 1.139 429 R CA 1.999 58.133 56.100 0.056 0.000 0.952 429 R CB -0.547 29.802 30.300 0.083 0.000 0.854 429 R HN 0.405 nan 8.270 nan 0.000 0.436 430 W N 1.128 122.349 121.300 -0.132 0.000 2.358 430 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 430 W C 1.552 177.925 176.519 -0.243 0.000 1.208 430 W CA 1.305 58.538 57.345 -0.187 0.000 1.274 430 W CB -0.308 29.007 29.460 -0.242 0.000 1.138 430 W HN 0.009 nan 8.180 nan 0.000 0.515 431 L N 0.454 121.485 121.223 -0.321 0.000 2.046 431 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 431 L C 2.416 179.051 176.870 -0.391 0.000 1.077 431 L CA 1.871 56.428 54.840 -0.471 0.000 0.747 431 L CB -0.932 40.991 42.059 -0.226 0.000 0.896 431 L HN 0.047 nan 8.230 nan 0.000 0.432 432 E N -0.196 119.860 120.200 -0.239 0.000 2.077 432 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 432 E C 2.240 178.703 176.600 -0.228 0.000 0.989 432 E CA 1.564 57.854 56.400 -0.184 0.000 0.800 432 E CB -0.056 29.585 29.700 -0.099 0.000 0.746 432 E HN 0.423 nan 8.360 nan 0.000 0.452 433 S N 0.543 116.085 115.700 -0.262 0.000 2.447 433 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 433 S C 1.684 176.079 174.600 -0.342 0.000 1.006 433 S CA 0.724 58.775 58.200 -0.248 0.000 0.957 433 S CB 0.076 63.161 63.200 -0.192 0.000 0.773 433 S HN 0.206 nan 8.310 nan 0.000 0.507 434 M N 0.474 119.748 119.600 -0.543 0.000 2.561 434 M HA 0.204 4.684 4.480 -0.000 0.000 0.238 434 M C 1.540 177.569 176.300 -0.452 0.000 1.131 434 M CA 0.482 55.423 55.300 -0.598 0.000 1.046 434 M CB -1.240 30.762 32.600 -0.996 0.000 1.532 434 M HN 0.479 nan 8.290 nan 0.000 0.497 435 G N 1.372 109.963 108.800 -0.348 0.000 2.221 435 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 435 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 435 G C 0.737 175.471 174.900 -0.277 0.000 1.041 435 G CA 0.352 45.293 45.100 -0.266 0.000 0.807 435 G HN 0.518 nan 8.290 nan 0.000 0.502 436 I N -1.075 119.305 120.570 -0.316 0.000 3.265 436 I HA 0.394 4.564 4.170 -0.000 0.000 0.282 436 I C 1.262 177.273 176.117 -0.176 0.000 1.207 436 I CA 0.697 61.837 61.300 -0.267 0.000 1.449 436 I CB 0.250 38.071 38.000 -0.298 0.000 1.121 436 I HN 0.396 nan 8.210 nan 0.000 0.442 437 M N 0.795 120.302 119.600 -0.155 0.000 2.386 437 M HA 0.690 5.170 4.480 -0.000 0.000 0.293 437 M C -1.881 174.373 176.300 -0.077 0.000 1.120 437 M CA -0.539 54.709 55.300 -0.087 0.000 0.909 437 M CB 2.336 34.908 32.600 -0.046 0.000 1.661 437 M HN -0.078 nan 8.290 nan 0.000 0.452 438 A N 3.523 126.312 122.820 -0.051 0.000 2.398 438 A HA 0.585 4.905 4.320 -0.000 0.000 0.301 438 A C -0.420 177.154 177.584 -0.017 0.000 1.041 438 A CA -0.626 51.388 52.037 -0.040 0.000 0.711 438 A CB 0.504 19.476 19.000 -0.047 0.000 1.240 438 A HN 1.094 nan 8.150 nan 0.000 0.420 439 N N 1.428 120.124 118.700 -0.008 0.000 2.716 439 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 439 N C 0.989 176.509 175.510 0.018 0.000 1.033 439 N CA 1.522 54.575 53.050 0.006 0.000 0.727 439 N CB -0.851 37.637 38.487 0.003 0.000 0.950 439 N HN 2.161 nan 8.380 nan 0.000 0.541 440 G N -1.231 107.585 108.800 0.026 0.000 2.179 440 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.260 440 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.260 440 G C 0.117 175.044 174.900 0.045 0.000 0.977 440 G CA 0.654 45.782 45.100 0.047 0.000 0.641 440 G HN 0.542 nan 8.290 nan 0.000 0.533 441 R N -0.362 120.151 120.500 0.023 0.000 2.589 441 R HA 0.652 4.992 4.340 -0.000 0.000 0.293 441 R C 0.584 176.881 176.300 -0.004 0.000 0.963 441 R CA -0.979 55.132 56.100 0.018 0.000 0.905 441 R CB 1.320 31.626 30.300 0.011 0.000 1.144 441 R HN 0.171 nan 8.270 nan 0.000 0.459 442 L N 3.023 124.244 121.223 -0.004 0.000 2.559 442 L HA 0.013 4.353 4.340 -0.000 0.000 0.274 442 L C 1.080 177.910 176.870 -0.065 0.000 1.205 442 L CA 0.169 54.979 54.840 -0.050 0.000 0.907 442 L CB 0.058 42.077 42.059 -0.067 0.000 1.153 442 L HN 0.798 nan 8.230 nan 0.000 0.490 443 T N -0.058 114.440 114.554 -0.094 0.000 2.748 443 T HA 0.068 4.418 4.350 -0.000 0.000 0.304 443 T C 1.135 175.777 174.700 -0.096 0.000 1.041 443 T CA -0.566 61.479 62.100 -0.092 0.000 1.033 443 T CB 0.949 69.749 68.868 -0.113 0.000 0.995 443 T HN 0.552 nan 8.240 nan 0.000 0.536 444 K N 0.437 120.789 120.400 -0.080 0.000 2.074 444 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 444 K C 2.321 178.864 176.600 -0.096 0.000 1.048 444 K CA 1.742 57.986 56.287 -0.073 0.000 0.926 444 K CB -0.169 32.297 32.500 -0.058 0.000 0.713 444 K HN 0.672 nan 8.250 nan 0.000 0.444 445 R N 0.216 120.645 120.500 -0.117 0.000 2.335 445 R HA 0.257 4.596 4.340 -0.000 0.000 0.223 445 R C 0.224 176.413 176.300 -0.185 0.000 0.940 445 R CA -0.078 55.940 56.100 -0.137 0.000 1.086 445 R CB 0.194 30.412 30.300 -0.135 0.000 1.073 445 R HN -0.069 nan 8.270 nan 0.000 0.504 446 A N 0.596 123.291 122.820 -0.208 0.000 2.296 446 A HA 0.509 4.829 4.320 -0.000 0.000 0.264 446 A C 1.175 178.517 177.584 -0.403 0.000 1.097 446 A CA 0.202 52.065 52.037 -0.290 0.000 0.811 446 A CB -0.021 18.811 19.000 -0.280 0.000 1.072 446 A HN 0.511 nan 8.150 nan 0.000 0.495 447 G N -0.416 107.996 108.800 -0.647 0.000 2.153 447 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.252 447 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.252 447 G C -0.248 174.503 174.900 -0.249 0.000 0.994 447 G CA 0.737 45.258 45.100 -0.964 0.000 0.698 447 G HN 1.169 nan 8.290 nan 0.000 0.521 448 D N -0.472 119.848 120.400 -0.133 0.000 2.440 448 D HA 0.490 5.130 4.640 -0.000 0.000 0.252 448 D C -0.560 175.793 176.300 0.089 0.000 1.180 448 D CA -1.962 52.034 54.000 -0.007 0.000 0.894 448 D CB 1.659 42.430 40.800 -0.049 0.000 1.111 448 D HN 0.041 nan 8.370 nan 0.000 0.544 449 P HA -0.134 nan 4.420 nan 0.000 0.220 449 P C 1.128 178.642 177.300 0.357 0.000 1.148 449 P CA 0.690 64.005 63.100 0.360 0.000 0.803 449 P CB 0.101 31.978 31.700 0.296 0.000 0.782 450 S N -0.241 115.554 115.700 0.158 0.000 2.547 450 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 450 S C 1.875 176.568 174.600 0.154 0.000 0.980 450 S CA 0.250 58.522 58.200 0.119 0.000 0.941 450 S CB -1.602 61.597 63.200 -0.002 0.000 0.763 450 S HN 0.164 nan 8.310 nan 0.000 0.532 451 L N -0.629 120.619 121.223 0.042 0.000 2.275 451 L HA 0.178 4.518 4.340 -0.000 0.000 0.215 451 L C 1.212 177.919 176.870 -0.271 0.000 1.119 451 L CA 1.289 56.017 54.840 -0.187 0.000 0.790 451 L CB -0.303 41.515 42.059 -0.402 0.000 0.919 451 L HN 0.286 nan 8.230 nan 0.000 0.443 452 F N -0.944 119.006 119.950 0.001 0.000 2.765 452 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 452 F C 0.407 176.066 175.800 -0.234 0.000 1.111 452 F CA -0.145 57.748 58.000 -0.179 0.000 1.359 452 F CB 0.003 38.744 39.000 -0.432 0.000 1.097 452 F HN -0.063 nan 8.300 nan 0.000 0.577 453 F N 0.000 119.979 119.950 0.048 0.000 2.286 453 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 453 F CA 0.000 58.019 58.000 0.031 0.000 1.383 453 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 453 F HN 0.000 nan 8.300 nan 0.000 0.574