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_C DATA FIRST_RESID 1 DATA SEQUENCE MKLKTTLFGN VYQFKDVKEV LAKANELRSG DVLAGVAAAS SQERVAAKQV DATA SEQUENCE LSEMTVADIR NNPVIAYEDD CVTRLIQDDV NETAYNQIKN WSISELREYV DATA SEQUENCE LSDETSVDDI AFTRKGLTSE VVAAVAKICS NADLIYGAKK MPVIKKANTT DATA SEQUENCE IGIPGTFSAR LQPNDTRDDV QSIAAQIYEG LSFGVGDAVI GVNPVTDDVE DATA SEQUENCE NLSRVLDTIY GVIDKFNIPT QGCVLAHVTT QIEAIRRGAP GGLIFQSICG DATA SEQUENCE SEKGLKEFGV ELAMLDEARA VGAEFNRIAG ENCLYFETGQ GSALSAGANF DATA SEQUENCE GADQVTMEAR NYGLARHYDP FIVNTVVGFI GPEYLYNDRQ IIRAGLEDHF DATA SEQUENCE MGKLSGISMG CDCCYTNHAD ADQNLNENLM ILLATAGCNY IMGMPLGDDI DATA SEQUENCE MLNYQTTAFH DTATVRQLLN LRPSPEFERW LESMGIMANG RLTKRAGDPS DATA SEQUENCE LFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 K N 5.227 125.654 120.400 0.044 0.000 2.258 2 K HA 0.449 4.769 4.320 0.000 0.000 0.284 2 K C -0.126 176.523 176.600 0.081 0.000 1.051 2 K CA -0.202 56.118 56.287 0.056 0.000 0.923 2 K CB 1.005 33.536 32.500 0.051 0.000 1.046 2 K HN 0.782 nan 8.250 nan 0.000 0.474 3 L N 2.559 123.842 121.223 0.100 0.000 2.984 3 L HA 0.265 4.605 4.340 0.000 0.000 0.246 3 L C 0.332 177.335 176.870 0.223 0.000 1.268 3 L CA -0.131 54.807 54.840 0.164 0.000 1.054 3 L CB 0.137 42.284 42.059 0.147 0.000 1.393 3 L HN 0.415 nan 8.230 nan 0.000 0.532 4 K N 0.609 121.113 120.400 0.174 0.000 2.557 4 K HA 0.579 4.899 4.320 0.000 0.000 0.261 4 K C -1.104 175.574 176.600 0.129 0.000 0.932 4 K CA -0.271 56.096 56.287 0.134 0.000 0.829 4 K CB 2.433 34.967 32.500 0.056 0.000 1.358 4 K HN 0.033 nan 8.250 nan 0.000 0.430 5 T N -1.282 113.359 114.554 0.144 0.000 2.762 5 T HA 0.490 4.840 4.350 0.000 0.000 0.301 5 T C -0.983 173.791 174.700 0.125 0.000 1.299 5 T CA -0.676 61.491 62.100 0.111 0.000 1.005 5 T CB 1.643 70.574 68.868 0.105 0.000 1.377 5 T HN 0.355 nan 8.240 nan 0.000 0.504 6 T N 2.023 116.627 114.554 0.084 0.000 2.770 6 T HA 0.619 4.969 4.350 0.000 0.000 0.283 6 T C -0.800 173.942 174.700 0.069 0.000 0.988 6 T CA -0.718 61.431 62.100 0.081 0.000 0.957 6 T CB 0.790 69.674 68.868 0.027 0.000 0.930 6 T HN 0.639 nan 8.240 nan 0.000 0.443 7 L N 4.797 126.118 121.223 0.163 0.000 2.319 7 L HA 0.453 4.793 4.340 0.000 0.000 0.281 7 L C -0.556 176.355 176.870 0.068 0.000 1.005 7 L CA -0.951 53.879 54.840 -0.016 0.000 0.828 7 L CB 0.345 42.417 42.059 0.021 0.000 1.227 7 L HN 0.912 nan 8.230 nan 0.000 0.415 8 F N 4.123 124.134 119.950 0.102 0.000 3.090 8 F HA -0.275 4.252 4.527 -0.000 0.000 0.282 8 F C 1.458 177.289 175.800 0.051 0.000 0.923 8 F CA 0.777 58.819 58.000 0.070 0.000 0.977 8 F CB -1.681 37.363 39.000 0.073 0.000 0.954 8 F HN 0.846 nan 8.300 nan 0.000 0.695 9 G N -0.941 107.944 108.800 0.142 0.000 2.179 9 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 9 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 9 G C 0.009 174.928 174.900 0.033 0.000 0.977 9 G CA 0.125 45.273 45.100 0.079 0.000 0.641 9 G HN 0.466 nan 8.290 nan 0.000 0.533 10 N N 0.318 119.041 118.700 0.038 0.000 2.438 10 N HA 0.474 5.214 4.740 0.000 0.000 0.282 10 N C 0.002 175.373 175.510 -0.233 0.000 1.037 10 N CA -0.284 52.689 53.050 -0.127 0.000 0.942 10 N CB 2.190 40.563 38.487 -0.190 0.000 1.136 10 N HN 0.054 nan 8.380 nan 0.000 0.481 11 V N 3.275 123.020 119.914 -0.282 0.000 2.455 11 V HA 0.117 4.237 4.120 0.000 0.000 0.273 11 V C -0.641 175.205 176.094 -0.413 0.000 1.045 11 V CA -0.102 62.063 62.300 -0.224 0.000 0.976 11 V CB -0.509 31.227 31.823 -0.144 0.000 0.993 11 V HN 0.487 nan 8.190 nan 0.000 0.475 12 Y N 4.203 124.430 120.300 -0.121 0.000 2.402 12 Y HA 0.517 5.067 4.550 -0.000 0.000 0.332 12 Y C 0.255 175.891 175.900 -0.441 0.000 0.960 12 Y CA -0.348 57.584 58.100 -0.279 0.000 1.228 12 Y CB 1.449 39.801 38.460 -0.180 0.000 1.120 12 Y HN 0.607 nan 8.280 nan 0.000 0.491 13 Q N 2.952 122.508 119.800 -0.406 0.000 2.309 13 Q HA 0.655 4.995 4.340 0.000 0.000 0.264 13 Q C -1.821 173.843 176.000 -0.560 0.000 1.008 13 Q CA -0.498 55.096 55.803 -0.349 0.000 0.853 13 Q CB 1.205 29.860 28.738 -0.139 0.000 1.314 13 Q HN 0.538 nan 8.270 nan 0.000 0.448 14 F N 1.552 121.538 119.950 0.060 0.000 2.538 14 F HA 0.397 4.924 4.527 -0.000 0.000 0.325 14 F C 1.058 176.880 175.800 0.037 0.000 1.066 14 F CA -0.994 57.037 58.000 0.051 0.000 0.946 14 F CB 1.477 40.505 39.000 0.048 0.000 1.199 14 F HN 0.613 nan 8.300 nan 0.000 0.473 15 K N 0.187 120.713 120.400 0.211 0.000 2.002 15 K HA -0.117 4.203 4.320 0.000 0.000 0.209 15 K C -0.468 176.198 176.600 0.111 0.000 1.048 15 K CA 2.082 58.442 56.287 0.122 0.000 0.930 15 K CB 0.036 32.594 32.500 0.098 0.000 0.714 15 K HN 0.863 nan 8.250 nan 0.000 0.438 16 D N -3.616 116.855 120.400 0.119 0.000 2.768 16 D HA 0.035 4.675 4.640 0.000 0.000 0.327 16 D C 0.624 176.959 176.300 0.058 0.000 1.302 16 D CA -0.587 53.459 54.000 0.077 0.000 0.897 16 D CB 0.669 41.502 40.800 0.054 0.000 1.420 16 D HN -0.218 nan 8.370 nan 0.000 0.494 17 V N -0.013 119.920 119.914 0.032 0.000 2.343 17 V HA -0.227 3.893 4.120 0.000 0.000 0.247 17 V C 2.444 178.534 176.094 -0.008 0.000 1.051 17 V CA 2.359 64.663 62.300 0.007 0.000 1.036 17 V CB -0.745 31.083 31.823 0.009 0.000 0.654 17 V HN 0.683 nan 8.190 nan 0.000 0.451 18 K N 0.290 120.695 120.400 0.008 0.000 2.103 18 K HA -0.279 4.041 4.320 0.000 0.000 0.207 18 K C 2.202 178.804 176.600 0.002 0.000 1.048 18 K CA 2.136 58.428 56.287 0.008 0.000 0.930 18 K CB -0.135 32.379 32.500 0.023 0.000 0.716 18 K HN 0.641 nan 8.250 nan 0.000 0.444 19 E N 0.130 120.341 120.200 0.019 0.000 2.072 19 E HA -0.149 4.201 4.350 0.000 0.000 0.191 19 E C 1.826 178.370 176.600 -0.093 0.000 0.985 19 E CA 1.257 57.673 56.400 0.026 0.000 0.801 19 E CB 0.063 29.837 29.700 0.124 0.000 0.750 19 E HN 0.143 nan 8.360 nan 0.000 0.452 20 V N 1.450 121.257 119.914 -0.178 0.000 2.332 20 V HA -0.288 3.832 4.120 0.000 0.000 0.248 20 V C 2.512 178.463 176.094 -0.237 0.000 1.055 20 V CA 1.720 63.792 62.300 -0.379 0.000 1.038 20 V CB -0.510 31.145 31.823 -0.279 0.000 0.651 20 V HN 0.358 nan 8.190 nan 0.000 0.450 21 L N -0.180 120.970 121.223 -0.121 0.000 2.046 21 L HA -0.160 4.180 4.340 0.000 0.000 0.208 21 L C 2.714 179.547 176.870 -0.062 0.000 1.077 21 L CA 1.550 56.346 54.840 -0.073 0.000 0.747 21 L CB -0.771 41.267 42.059 -0.035 0.000 0.896 21 L HN 0.368 nan 8.230 nan 0.000 0.432 22 A N 0.149 122.938 122.820 -0.052 0.000 1.855 22 A HA -0.190 4.130 4.320 0.000 0.000 0.215 22 A C 2.215 179.778 177.584 -0.035 0.000 1.191 22 A CA 1.514 53.536 52.037 -0.024 0.000 0.613 22 A CB -0.322 18.679 19.000 0.002 0.000 0.829 22 A HN 0.299 nan 8.150 nan 0.000 0.442 23 K N -0.223 120.135 120.400 -0.070 0.000 2.525 23 K HA 0.199 4.519 4.320 0.000 0.000 0.192 23 K C 1.722 178.266 176.600 -0.093 0.000 1.029 23 K CA 0.530 56.784 56.287 -0.055 0.000 1.029 23 K CB -0.062 32.428 32.500 -0.016 0.000 0.814 23 K HN 0.445 nan 8.250 nan 0.000 0.503 24 A N 1.189 123.935 122.820 -0.123 0.000 2.072 24 A HA -0.011 4.309 4.320 0.000 0.000 0.216 24 A C 0.608 178.161 177.584 -0.051 0.000 1.156 24 A CA 0.119 52.094 52.037 -0.103 0.000 0.701 24 A CB -0.100 18.829 19.000 -0.118 0.000 0.816 24 A HN 0.183 nan 8.150 nan 0.000 0.458 25 N N 2.177 120.858 118.700 -0.032 0.000 2.353 25 N HA 0.012 4.752 4.740 0.000 0.000 0.248 25 N C -0.119 175.390 175.510 -0.001 0.000 1.240 25 N CA 0.340 53.386 53.050 -0.007 0.000 0.862 25 N CB 0.265 38.756 38.487 0.008 0.000 1.086 25 N HN 0.304 nan 8.380 nan 0.000 0.453 26 E N 1.146 121.349 120.200 0.006 0.000 2.442 26 E HA -0.072 4.278 4.350 0.000 0.000 0.262 26 E C 0.343 176.959 176.600 0.026 0.000 1.004 26 E CA -0.228 56.180 56.400 0.014 0.000 0.928 26 E CB 0.502 30.213 29.700 0.018 0.000 0.937 26 E HN 0.350 nan 8.360 nan 0.000 0.446 27 L N 4.422 125.661 121.223 0.028 0.000 2.640 27 L HA -0.110 4.230 4.340 0.000 0.000 0.280 27 L C 0.569 177.469 176.870 0.049 0.000 1.229 27 L CA 1.305 56.165 54.840 0.035 0.000 0.919 27 L CB -0.370 41.708 42.059 0.032 0.000 1.168 27 L HN 0.620 nan 8.230 nan 0.000 0.496 28 R N 2.099 122.631 120.500 0.054 0.000 2.739 28 R HA 0.275 4.615 4.340 0.000 0.000 0.271 28 R C 0.340 176.680 176.300 0.068 0.000 1.010 28 R CA -0.369 55.776 56.100 0.075 0.000 0.897 28 R CB 0.908 31.261 30.300 0.088 0.000 1.236 28 R HN 0.468 nan 8.270 nan 0.000 0.466 29 S N 0.870 116.620 115.700 0.084 0.000 2.368 29 S HA -0.174 4.296 4.470 0.000 0.000 0.226 29 S C 1.780 176.416 174.600 0.061 0.000 1.044 29 S CA 2.374 60.603 58.200 0.049 0.000 1.062 29 S CB -0.743 62.502 63.200 0.075 0.000 0.931 29 S HN 0.769 nan 8.310 nan 0.000 0.440 30 G N 0.707 109.587 108.800 0.134 0.000 2.408 30 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 30 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 30 G C 1.145 176.128 174.900 0.139 0.000 1.150 30 G CA 1.052 46.282 45.100 0.217 0.000 0.776 30 G HN 0.490 nan 8.290 nan 0.000 0.542 31 D N 0.370 120.827 120.400 0.095 0.000 2.123 31 D HA -0.146 4.494 4.640 0.000 0.000 0.196 31 D C 2.951 179.281 176.300 0.051 0.000 0.992 31 D CA 1.634 55.672 54.000 0.064 0.000 0.833 31 D CB -0.687 40.142 40.800 0.050 0.000 0.954 31 D HN 0.319 nan 8.370 nan 0.000 0.455 32 V N 0.007 119.945 119.914 0.039 0.000 2.287 32 V HA -0.213 3.907 4.120 0.000 0.000 0.248 32 V C 2.330 178.438 176.094 0.023 0.000 1.053 32 V CA 1.427 63.740 62.300 0.022 0.000 1.027 32 V CB -0.935 30.887 31.823 -0.001 0.000 0.646 32 V HN 0.126 nan 8.190 nan 0.000 0.447 33 L N 1.803 123.044 121.223 0.029 0.000 2.012 33 L HA 0.051 4.391 4.340 0.000 0.000 0.210 33 L C 2.592 179.491 176.870 0.050 0.000 1.073 33 L CA 2.599 57.458 54.840 0.031 0.000 0.748 33 L CB -1.208 40.870 42.059 0.032 0.000 0.891 33 L HN 0.380 nan 8.230 nan 0.000 0.431 34 A N -0.937 121.924 122.820 0.068 0.000 2.121 34 A HA 0.251 4.571 4.320 0.000 0.000 0.218 34 A C 1.781 179.388 177.584 0.039 0.000 1.154 34 A CA 0.928 52.998 52.037 0.055 0.000 0.679 34 A CB -1.068 17.966 19.000 0.055 0.000 0.795 34 A HN 1.047 nan 8.150 nan 0.000 0.458 35 G N -1.857 106.966 108.800 0.038 0.000 2.132 35 G HA2 -0.175 3.785 3.960 0.000 0.000 0.228 35 G HA3 -0.175 3.785 3.960 0.000 0.000 0.228 35 G C 0.729 175.654 174.900 0.041 0.000 1.000 35 G CA 0.738 45.858 45.100 0.034 0.000 0.693 35 G HN 1.677 nan 8.290 nan 0.000 0.515 36 V N -3.724 116.216 119.914 0.043 0.000 3.432 36 V HA 0.812 4.932 4.120 0.000 0.000 0.298 36 V C 1.320 177.443 176.094 0.049 0.000 1.464 36 V CA 0.924 63.252 62.300 0.047 0.000 1.046 36 V CB 0.019 31.866 31.823 0.041 0.000 0.887 36 V HN 1.590 nan 8.190 nan 0.000 0.441 37 A N 1.242 124.090 122.820 0.046 0.000 2.310 37 A HA 0.812 5.132 4.320 0.000 0.000 0.260 37 A C 0.878 178.497 177.584 0.059 0.000 1.112 37 A CA 0.306 52.369 52.037 0.044 0.000 0.804 37 A CB 0.077 19.099 19.000 0.037 0.000 1.081 37 A HN 1.356 nan 8.150 nan 0.000 0.499 38 A N -0.911 121.943 122.820 0.057 0.000 2.425 38 A HA 0.500 4.820 4.320 0.000 0.000 0.242 38 A C 1.305 178.934 177.584 0.075 0.000 1.077 38 A CA 0.323 52.408 52.037 0.081 0.000 0.781 38 A CB -0.154 18.883 19.000 0.061 0.000 1.020 38 A HN 1.921 nan 8.150 nan 0.000 0.494 39 A N 0.854 123.731 122.820 0.095 0.000 2.072 39 A HA 0.417 4.737 4.320 0.000 0.000 0.216 39 A C 1.134 178.760 177.584 0.070 0.000 1.156 39 A CA 1.410 53.494 52.037 0.078 0.000 0.701 39 A CB -0.484 18.569 19.000 0.089 0.000 0.816 39 A HN 2.004 nan 8.150 nan 0.000 0.458 40 S N -3.661 112.084 115.700 0.076 0.000 2.643 40 S HA 0.428 4.898 4.470 0.000 0.000 0.270 40 S C 0.561 175.188 174.600 0.045 0.000 1.166 40 S CA 0.340 58.578 58.200 0.064 0.000 0.815 40 S CB 0.739 63.993 63.200 0.090 0.000 1.139 40 S HN 0.048 nan 8.310 nan 0.000 0.472 41 S N -0.051 115.674 115.700 0.041 0.000 2.368 41 S HA -0.108 4.362 4.470 0.000 0.000 0.225 41 S C 1.756 176.362 174.600 0.009 0.000 1.030 41 S CA 1.968 60.184 58.200 0.028 0.000 0.999 41 S CB -0.670 62.551 63.200 0.036 0.000 0.844 41 S HN 0.682 nan 8.310 nan 0.000 0.459 42 Q N 0.937 120.751 119.800 0.023 0.000 2.084 42 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 42 Q C 2.100 177.916 176.000 -0.307 0.000 0.978 42 Q CA 1.573 57.354 55.803 -0.036 0.000 0.844 42 Q CB -0.218 28.594 28.738 0.123 0.000 0.898 42 Q HN 0.622 nan 8.270 nan 0.000 0.426 43 E N 0.271 120.327 120.200 -0.240 0.000 2.150 43 E HA -0.217 4.133 4.350 0.000 0.000 0.193 43 E C 2.001 178.565 176.600 -0.060 0.000 0.985 43 E CA 0.648 56.895 56.400 -0.255 0.000 0.814 43 E CB 0.052 29.801 29.700 0.081 0.000 0.752 43 E HN 0.225 nan 8.360 nan 0.000 0.466 44 R N 0.194 120.671 120.500 -0.038 0.000 2.081 44 R HA -0.123 4.218 4.340 0.000 0.000 0.235 44 R C 2.204 178.464 176.300 -0.065 0.000 1.131 44 R CA 1.527 57.608 56.100 -0.033 0.000 0.960 44 R CB -0.187 30.105 30.300 -0.014 0.000 0.856 44 R HN 0.077 nan 8.270 nan 0.000 0.436 45 V N 1.195 121.061 119.914 -0.079 0.000 2.343 45 V HA -0.208 3.912 4.120 0.000 0.000 0.247 45 V C 2.525 178.558 176.094 -0.101 0.000 1.051 45 V CA 1.903 64.155 62.300 -0.080 0.000 1.036 45 V CB -0.754 31.029 31.823 -0.066 0.000 0.654 45 V HN 0.580 nan 8.190 nan 0.000 0.451 46 A N 0.054 122.778 122.820 -0.160 0.000 1.902 46 A HA -0.115 4.205 4.320 0.000 0.000 0.217 46 A C 2.434 180.053 177.584 0.058 0.000 1.181 46 A CA 2.061 54.049 52.037 -0.083 0.000 0.623 46 A CB -0.797 18.013 19.000 -0.316 0.000 0.818 46 A HN 0.571 nan 8.150 nan 0.000 0.443 47 A N -0.276 122.527 122.820 -0.028 0.000 1.933 47 A HA -0.178 4.142 4.320 0.000 0.000 0.218 47 A C 2.110 179.556 177.584 -0.231 0.000 1.175 47 A CA 1.896 53.690 52.037 -0.405 0.000 0.628 47 A CB -0.424 18.263 19.000 -0.522 0.000 0.814 47 A HN 0.554 nan 8.150 nan 0.000 0.444 48 K N -0.838 119.484 120.400 -0.129 0.000 2.026 48 K HA -0.201 4.119 4.320 0.000 0.000 0.208 48 K C 2.448 179.011 176.600 -0.061 0.000 1.048 48 K CA 1.667 57.902 56.287 -0.086 0.000 0.929 48 K CB -0.163 32.299 32.500 -0.063 0.000 0.713 48 K HN 0.701 nan 8.250 nan 0.000 0.439 49 Q N 0.859 120.631 119.800 -0.047 0.000 2.016 49 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 49 Q C 2.065 178.061 176.000 -0.007 0.000 0.978 49 Q CA 1.379 57.167 55.803 -0.025 0.000 0.833 49 Q CB 0.061 28.785 28.738 -0.023 0.000 0.895 49 Q HN 0.078 nan 8.270 nan 0.000 0.427 50 V N 1.564 121.485 119.914 0.012 0.000 2.278 50 V HA -0.310 3.810 4.120 0.000 0.000 0.251 50 V C 2.426 178.513 176.094 -0.011 0.000 1.062 50 V CA 1.933 64.251 62.300 0.030 0.000 1.038 50 V CB -0.751 31.120 31.823 0.080 0.000 0.646 50 V HN 0.459 nan 8.190 nan 0.000 0.447 51 L N 1.091 122.279 121.223 -0.058 0.000 2.056 51 L HA -0.127 4.213 4.340 0.000 0.000 0.207 51 L C 2.685 179.548 176.870 -0.011 0.000 1.078 51 L CA 2.479 57.291 54.840 -0.047 0.000 0.749 51 L CB -0.783 41.231 42.059 -0.075 0.000 0.901 51 L HN 0.502 nan 8.230 nan 0.000 0.433 52 S N -1.586 114.107 115.700 -0.011 0.000 2.440 52 S HA -0.145 4.325 4.470 0.000 0.000 0.238 52 S C 1.689 176.297 174.600 0.013 0.000 1.010 52 S CA 1.189 59.391 58.200 0.004 0.000 0.972 52 S CB -0.538 62.658 63.200 -0.006 0.000 0.774 52 S HN 0.599 nan 8.310 nan 0.000 0.501 53 E N 0.704 120.911 120.200 0.012 0.000 2.340 53 E HA 0.217 4.567 4.350 0.000 0.000 0.194 53 E C 0.742 177.359 176.600 0.028 0.000 0.996 53 E CA 0.098 56.510 56.400 0.019 0.000 0.869 53 E CB -0.126 29.586 29.700 0.020 0.000 0.835 53 E HN 0.651 nan 8.360 nan 0.000 0.493 54 M N 1.559 121.176 119.600 0.028 0.000 2.245 54 M HA 0.007 4.487 4.480 0.000 0.000 0.312 54 M C 0.877 177.204 176.300 0.046 0.000 1.070 54 M CA 0.562 55.882 55.300 0.034 0.000 1.162 54 M CB -0.388 32.228 32.600 0.027 0.000 1.448 54 M HN -0.119 nan 8.290 nan 0.000 0.446 55 T N -1.726 112.857 114.554 0.048 0.000 2.934 55 T HA 0.372 4.722 4.350 0.000 0.000 0.283 55 T C 1.240 175.974 174.700 0.057 0.000 1.005 55 T CA -1.123 61.013 62.100 0.058 0.000 1.041 55 T CB 1.364 70.257 68.868 0.042 0.000 1.042 55 T HN 0.416 nan 8.240 nan 0.000 0.505 56 V N 1.680 121.626 119.914 0.055 0.000 2.278 56 V HA -0.259 3.861 4.120 0.000 0.000 0.251 56 V C 3.100 179.242 176.094 0.081 0.000 1.062 56 V CA 2.582 64.907 62.300 0.041 0.000 1.038 56 V CB -1.713 30.078 31.823 -0.054 0.000 0.646 56 V HN 1.096 nan 8.190 nan 0.000 0.447 57 A N -0.301 122.544 122.820 0.043 0.000 1.902 57 A HA -0.271 4.049 4.320 0.000 0.000 0.217 57 A C 2.003 179.645 177.584 0.098 0.000 1.181 57 A CA 2.056 54.167 52.037 0.124 0.000 0.623 57 A CB -0.683 18.350 19.000 0.055 0.000 0.818 57 A HN 0.548 nan 8.150 nan 0.000 0.443 58 D N 0.047 120.483 120.400 0.060 0.000 2.116 58 D HA -0.153 4.487 4.640 0.000 0.000 0.193 58 D C 1.849 178.174 176.300 0.042 0.000 0.998 58 D CA 1.314 55.341 54.000 0.046 0.000 0.836 58 D CB -0.202 40.620 40.800 0.038 0.000 0.951 58 D HN 0.393 nan 8.370 nan 0.000 0.449 59 I N 0.232 120.831 120.570 0.049 0.000 2.400 59 I HA -0.078 4.092 4.170 0.000 0.000 0.248 59 I C 2.408 178.545 176.117 0.033 0.000 1.109 59 I CA 0.490 61.812 61.300 0.037 0.000 1.425 59 I CB -0.852 37.172 38.000 0.041 0.000 1.094 59 I HN 0.015 nan 8.210 nan 0.000 0.425 60 R N 1.625 122.160 120.500 0.058 0.000 2.105 60 R HA -0.160 4.180 4.340 0.000 0.000 0.239 60 R C 1.332 177.620 176.300 -0.019 0.000 1.135 60 R CA 1.390 57.504 56.100 0.023 0.000 0.967 60 R CB -0.178 30.166 30.300 0.073 0.000 0.861 60 R HN 0.365 nan 8.270 nan 0.000 0.442 61 N N 0.940 119.643 118.700 0.005 0.000 2.461 61 N HA -0.011 4.729 4.740 0.000 0.000 0.188 61 N C -0.450 175.052 175.510 -0.013 0.000 1.134 61 N CA 0.392 53.432 53.050 -0.016 0.000 0.878 61 N CB 0.177 38.667 38.487 0.004 0.000 0.972 61 N HN 0.211 nan 8.380 nan 0.000 0.456 62 N N 1.279 119.976 118.700 -0.005 0.000 2.765 62 N HA 0.185 4.925 4.740 0.000 0.000 0.277 62 N C -2.705 172.799 175.510 -0.010 0.000 1.750 62 N CA -0.784 52.263 53.050 -0.005 0.000 0.827 62 N CB 1.868 40.357 38.487 0.004 0.000 1.200 62 N HN 0.119 nan 8.380 nan 0.000 0.494 63 P HA -0.023 nan 4.420 nan 0.000 0.270 63 P C 1.527 178.808 177.300 -0.032 0.000 1.223 63 P CA -0.212 62.873 63.100 -0.025 0.000 0.785 63 P CB 1.139 32.823 31.700 -0.027 0.000 0.923 64 V N -0.474 119.419 119.914 -0.034 0.000 2.667 64 V HA -0.004 4.116 4.120 0.000 0.000 0.252 64 V C 0.920 176.975 176.094 -0.065 0.000 1.065 64 V CA 1.206 63.490 62.300 -0.025 0.000 1.083 64 V CB -0.948 30.874 31.823 -0.003 0.000 0.692 64 V HN 0.289 nan 8.190 nan 0.000 0.468 65 I N 0.774 121.272 120.570 -0.120 0.000 2.582 65 I HA 0.747 4.917 4.170 0.000 0.000 0.292 65 I C 0.358 176.371 176.117 -0.173 0.000 1.066 65 I CA -0.541 60.616 61.300 -0.238 0.000 1.053 65 I CB 1.656 39.413 38.000 -0.405 0.000 1.241 65 I HN 0.135 nan 8.210 nan 0.000 0.421 66 A N 4.092 126.812 122.820 -0.167 0.000 2.466 66 A HA 0.075 4.395 4.320 0.000 0.000 0.238 66 A C 0.779 178.332 177.584 -0.052 0.000 1.074 66 A CA 0.270 52.260 52.037 -0.078 0.000 0.774 66 A CB -0.069 18.891 19.000 -0.067 0.000 1.015 66 A HN 0.855 nan 8.150 nan 0.000 0.498 67 Y N 0.996 121.231 120.300 -0.109 0.000 2.053 67 Y HA -0.299 4.251 4.550 -0.000 0.000 0.277 67 Y C 2.058 177.900 175.900 -0.097 0.000 1.159 67 Y CA 2.870 60.909 58.100 -0.101 0.000 1.125 67 Y CB -0.096 38.311 38.460 -0.088 0.000 0.969 67 Y HN 0.830 nan 8.280 nan 0.000 0.492 68 E N -0.244 119.992 120.200 0.061 0.000 2.268 68 E HA -0.147 4.203 4.350 0.000 0.000 0.195 68 E C 1.227 177.764 176.600 -0.105 0.000 0.995 68 E CA 1.447 57.839 56.400 -0.014 0.000 0.836 68 E CB -0.199 29.524 29.700 0.038 0.000 0.763 68 E HN 0.534 nan 8.360 nan 0.000 0.491 69 D N -0.256 120.065 120.400 -0.131 0.000 2.379 69 D HA 0.072 4.712 4.640 0.000 0.000 0.208 69 D C -0.460 175.725 176.300 -0.192 0.000 1.065 69 D CA 0.326 54.234 54.000 -0.153 0.000 0.848 69 D CB 0.354 41.047 40.800 -0.178 0.000 0.949 69 D HN 0.099 nan 8.370 nan 0.000 0.509 70 D N -0.592 119.674 120.400 -0.225 0.000 2.736 70 D HA 0.072 4.712 4.640 0.000 0.000 0.243 70 D C 1.241 177.389 176.300 -0.254 0.000 1.304 70 D CA -0.544 53.322 54.000 -0.224 0.000 0.934 70 D CB 1.034 41.690 40.800 -0.239 0.000 1.382 70 D HN -0.017 nan 8.370 nan 0.000 0.571 71 C N 1.876 121.050 119.300 -0.210 0.000 2.432 71 C HA 0.047 4.507 4.460 0.000 0.000 0.282 71 C C 2.009 176.872 174.990 -0.211 0.000 1.388 71 C CA 0.093 58.979 59.018 -0.221 0.000 1.777 71 C CB -1.141 26.503 27.740 -0.160 0.000 1.882 71 C HN 0.510 nan 8.230 nan 0.000 0.520 72 V N 1.595 121.401 119.914 -0.180 0.000 2.407 72 V HA -0.128 3.992 4.120 0.000 0.000 0.245 72 V C 2.889 178.889 176.094 -0.157 0.000 1.041 72 V CA 2.512 64.715 62.300 -0.161 0.000 1.040 72 V CB -1.215 30.523 31.823 -0.141 0.000 0.671 72 V HN 0.597 nan 8.190 nan 0.000 0.455 73 T N 0.041 114.497 114.554 -0.164 0.000 2.720 73 T HA -0.225 4.125 4.350 0.000 0.000 0.268 73 T C 2.074 176.691 174.700 -0.137 0.000 1.037 73 T CA 1.651 63.673 62.100 -0.129 0.000 1.144 73 T CB -0.250 68.547 68.868 -0.120 0.000 0.864 73 T HN 0.417 nan 8.240 nan 0.000 0.444 74 R N 0.308 120.616 120.500 -0.319 0.000 2.073 74 R HA 0.005 4.345 4.340 0.000 0.000 0.234 74 R C 2.529 178.739 176.300 -0.150 0.000 1.134 74 R CA 1.135 56.979 56.100 -0.426 0.000 0.952 74 R CB -0.731 29.137 30.300 -0.720 0.000 0.850 74 R HN 0.312 nan 8.270 nan 0.000 0.433 75 L N 1.084 122.192 121.223 -0.191 0.000 2.042 75 L HA -0.177 4.163 4.340 0.000 0.000 0.210 75 L C 2.170 178.973 176.870 -0.110 0.000 1.076 75 L CA 1.553 56.272 54.840 -0.202 0.000 0.749 75 L CB -0.122 41.764 42.059 -0.289 0.000 0.893 75 L HN 0.139 nan 8.230 nan 0.000 0.432 76 I N -1.035 119.486 120.570 -0.082 0.000 2.252 76 I HA -0.235 3.935 4.170 0.000 0.000 0.245 76 I C 2.476 178.577 176.117 -0.027 0.000 1.102 76 I CA 0.795 62.068 61.300 -0.045 0.000 1.385 76 I CB -0.401 37.570 38.000 -0.049 0.000 1.064 76 I HN 0.363 nan 8.210 nan 0.000 0.414 77 Q N 0.482 120.284 119.800 0.003 0.000 2.079 77 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 77 Q C 1.586 177.584 176.000 -0.002 0.000 0.974 77 Q CA 1.312 57.118 55.803 0.004 0.000 0.840 77 Q CB -0.407 28.391 28.738 0.100 0.000 0.898 77 Q HN 0.484 nan 8.270 nan 0.000 0.430 78 D N 0.735 121.164 120.400 0.048 0.000 2.350 78 D HA -0.086 4.554 4.640 0.000 0.000 0.216 78 D C 0.701 177.006 176.300 0.009 0.000 0.968 78 D CA 0.673 54.693 54.000 0.033 0.000 0.894 78 D CB 0.014 40.846 40.800 0.054 0.000 0.909 78 D HN 0.166 nan 8.370 nan 0.000 0.520 79 D N -0.483 119.919 120.400 0.003 0.000 2.354 79 D HA 0.012 4.652 4.640 0.000 0.000 0.209 79 D C 0.275 176.557 176.300 -0.031 0.000 1.015 79 D CA 0.011 54.016 54.000 0.007 0.000 0.867 79 D CB 0.587 41.410 40.800 0.037 0.000 0.933 79 D HN -0.035 nan 8.370 nan 0.000 0.520 80 V N 2.496 122.375 119.914 -0.058 0.000 2.557 80 V HA -0.101 4.019 4.120 0.000 0.000 0.301 80 V C 0.893 176.939 176.094 -0.079 0.000 1.026 80 V CA -0.190 62.056 62.300 -0.090 0.000 1.137 80 V CB 0.271 32.002 31.823 -0.153 0.000 0.917 80 V HN 0.163 nan 8.190 nan 0.000 0.484 81 N N 5.103 123.750 118.700 -0.089 0.000 2.400 81 N HA 0.002 4.742 4.740 0.000 0.000 0.267 81 N C 1.064 176.536 175.510 -0.063 0.000 1.208 81 N CA -0.125 52.877 53.050 -0.081 0.000 0.951 81 N CB 0.883 39.284 38.487 -0.143 0.000 1.227 81 N HN 0.595 nan 8.380 nan 0.000 0.488 82 E N 2.081 122.268 120.200 -0.022 0.000 2.268 82 E HA -0.082 4.268 4.350 0.000 0.000 0.195 82 E C 1.054 177.695 176.600 0.067 0.000 0.995 82 E CA 0.913 57.329 56.400 0.028 0.000 0.836 82 E CB 0.016 29.718 29.700 0.003 0.000 0.763 82 E HN 0.589 nan 8.360 nan 0.000 0.491 83 T N 0.916 115.501 114.554 0.052 0.000 2.857 83 T HA -0.037 4.313 4.350 0.000 0.000 0.266 83 T C 1.917 176.654 174.700 0.062 0.000 1.048 83 T CA 1.234 63.392 62.100 0.096 0.000 1.139 83 T CB -0.037 68.942 68.868 0.185 0.000 0.874 83 T HN 0.268 nan 8.240 nan 0.000 0.455 84 A N 0.433 123.170 122.820 -0.138 0.000 1.930 84 A HA -0.044 4.276 4.320 0.000 0.000 0.217 84 A C 2.062 179.476 177.584 -0.284 0.000 1.175 84 A CA 1.316 53.084 52.037 -0.449 0.000 0.627 84 A CB -0.952 17.408 19.000 -1.067 0.000 0.815 84 A HN 0.587 nan 8.150 nan 0.000 0.443 85 Y N 1.602 121.735 120.300 -0.278 0.000 2.128 85 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 85 Y C 2.084 177.854 175.900 -0.217 0.000 1.154 85 Y CA 2.184 60.141 58.100 -0.238 0.000 1.149 85 Y CB -0.328 38.030 38.460 -0.170 0.000 0.976 85 Y HN 0.318 nan 8.280 nan 0.000 0.505 86 N N 0.441 119.024 118.700 -0.195 0.000 2.223 86 N HA -0.182 4.558 4.740 0.000 0.000 0.185 86 N C 1.716 177.054 175.510 -0.287 0.000 1.016 86 N CA 1.612 54.519 53.050 -0.238 0.000 0.863 86 N CB -0.402 38.056 38.487 -0.047 0.000 0.983 86 N HN 0.606 nan 8.380 nan 0.000 0.429 87 Q N -0.030 119.612 119.800 -0.264 0.000 2.167 87 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 87 Q C 1.785 177.455 176.000 -0.549 0.000 0.970 87 Q CA 1.011 56.649 55.803 -0.275 0.000 0.855 87 Q CB 0.056 28.692 28.738 -0.170 0.000 0.911 87 Q HN 0.596 nan 8.270 nan 0.000 0.438 88 I N -2.574 117.512 120.570 -0.807 0.000 4.082 88 I HA 0.113 4.283 4.170 0.000 0.000 0.337 88 I C 1.494 177.112 176.117 -0.832 0.000 1.352 88 I CA -0.109 60.395 61.300 -1.328 0.000 1.097 88 I CB 0.119 37.241 38.000 -1.463 0.000 1.048 88 I HN -0.061 nan 8.210 nan 0.000 0.393 89 K N 0.698 120.660 120.400 -0.729 0.000 2.280 89 K HA -0.012 4.308 4.320 0.000 0.000 0.202 89 K C 0.925 177.364 176.600 -0.267 0.000 1.047 89 K CA 1.434 57.325 56.287 -0.660 0.000 0.942 89 K CB -0.409 31.507 32.500 -0.972 0.000 0.739 89 K HN 0.270 nan 8.250 nan 0.000 0.457 90 N N -0.170 118.432 118.700 -0.163 0.000 2.280 90 N HA 0.019 4.759 4.740 0.000 0.000 0.192 90 N C -0.747 174.871 175.510 0.180 0.000 1.109 90 N CA 0.086 53.143 53.050 0.012 0.000 0.855 90 N CB 0.114 38.615 38.487 0.022 0.000 0.974 90 N HN 0.182 nan 8.380 nan 0.000 0.482 91 W N 2.627 123.865 121.300 -0.104 0.000 2.181 91 W HA 0.131 4.791 4.660 0.000 0.000 0.335 91 W C 1.218 177.708 176.519 -0.049 0.000 1.310 91 W CA -1.309 55.990 57.345 -0.076 0.000 1.226 91 W CB -0.101 29.300 29.460 -0.098 0.000 1.155 91 W HN -0.128 nan 8.180 nan 0.000 0.565 92 S N 2.778 118.576 115.700 0.162 0.000 2.603 92 S HA 0.185 4.655 4.470 0.000 0.000 0.268 92 S C 1.089 175.761 174.600 0.120 0.000 1.317 92 S CA -0.730 57.530 58.200 0.099 0.000 1.012 92 S CB 0.988 64.213 63.200 0.042 0.000 0.926 92 S HN 0.303 nan 8.310 nan 0.000 0.539 93 I N 1.787 122.414 120.570 0.095 0.000 2.335 93 I HA -0.126 4.044 4.170 0.000 0.000 0.251 93 I C 2.716 178.884 176.117 0.085 0.000 1.129 93 I CA 1.447 62.807 61.300 0.101 0.000 1.402 93 I CB -2.167 35.876 38.000 0.071 0.000 1.069 93 I HN 0.905 nan 8.210 nan 0.000 0.424 94 S N 0.673 116.401 115.700 0.048 0.000 2.368 94 S HA -0.199 4.271 4.470 0.000 0.000 0.225 94 S C 1.870 176.477 174.600 0.011 0.000 1.030 94 S CA 1.472 59.686 58.200 0.023 0.000 0.999 94 S CB -0.072 63.128 63.200 0.000 0.000 0.844 94 S HN 0.541 nan 8.310 nan 0.000 0.459 95 E N 0.139 120.329 120.200 -0.017 0.000 2.152 95 E HA -0.061 4.289 4.350 0.000 0.000 0.192 95 E C 1.995 178.557 176.600 -0.064 0.000 0.983 95 E CA 0.928 57.251 56.400 -0.129 0.000 0.818 95 E CB -0.203 29.314 29.700 -0.304 0.000 0.758 95 E HN 0.401 nan 8.360 nan 0.000 0.467 96 L N 1.492 122.803 121.223 0.146 0.000 2.056 96 L HA -0.130 4.210 4.340 0.000 0.000 0.207 96 L C 2.369 179.416 176.870 0.296 0.000 1.078 96 L CA 1.677 56.722 54.840 0.341 0.000 0.749 96 L CB -0.334 41.940 42.059 0.358 0.000 0.901 96 L HN -0.073 nan 8.230 nan 0.000 0.433 97 R N -0.226 120.388 120.500 0.191 0.000 2.080 97 R HA -0.203 4.137 4.340 0.000 0.000 0.236 97 R C 2.089 178.474 176.300 0.143 0.000 1.137 97 R CA 2.129 58.326 56.100 0.161 0.000 0.943 97 R CB -0.354 29.997 30.300 0.085 0.000 0.846 97 R HN 0.536 nan 8.270 nan 0.000 0.431 98 E N -0.793 119.463 120.200 0.093 0.000 2.204 98 E HA -0.231 4.119 4.350 0.000 0.000 0.194 98 E C 1.711 178.367 176.600 0.093 0.000 0.989 98 E CA 1.225 57.660 56.400 0.059 0.000 0.824 98 E CB -0.189 29.513 29.700 0.003 0.000 0.756 98 E HN 0.472 nan 8.360 nan 0.000 0.477 99 Y N 1.060 121.362 120.300 0.003 0.000 2.220 99 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 99 Y C 2.135 178.108 175.900 0.121 0.000 1.129 99 Y CA 0.966 59.087 58.100 0.036 0.000 1.161 99 Y CB -0.188 38.297 38.460 0.043 0.000 0.997 99 Y HN -0.217 nan 8.280 nan 0.000 0.522 100 V N 0.847 120.886 119.914 0.208 0.000 2.392 100 V HA -0.323 3.797 4.120 0.000 0.000 0.249 100 V C 2.318 178.463 176.094 0.084 0.000 1.059 100 V CA 2.109 64.488 62.300 0.133 0.000 1.051 100 V CB -0.661 31.340 31.823 0.297 0.000 0.658 100 V HN 0.474 nan 8.190 nan 0.000 0.455 101 L N -0.502 120.792 121.223 0.118 0.000 2.418 101 L HA 0.069 4.409 4.340 0.000 0.000 0.218 101 L C 1.462 178.406 176.870 0.122 0.000 1.125 101 L CA 0.177 55.111 54.840 0.157 0.000 0.835 101 L CB -0.141 41.989 42.059 0.119 0.000 0.953 101 L HN 0.261 nan 8.230 nan 0.000 0.454 102 S N 0.165 115.880 115.700 0.025 0.000 2.549 102 S HA -0.068 4.402 4.470 0.000 0.000 0.286 102 S C 0.910 175.524 174.600 0.025 0.000 1.314 102 S CA -0.550 57.651 58.200 0.003 0.000 1.062 102 S CB 0.511 63.681 63.200 -0.050 0.000 0.865 102 S HN 0.196 nan 8.310 nan 0.000 0.498 103 D N 2.677 123.110 120.400 0.056 0.000 2.348 103 D HA -0.026 4.614 4.640 0.000 0.000 0.216 103 D C 1.144 177.456 176.300 0.020 0.000 0.970 103 D CA 0.657 54.697 54.000 0.067 0.000 0.889 103 D CB 0.155 41.005 40.800 0.083 0.000 0.912 103 D HN 0.635 nan 8.370 nan 0.000 0.524 104 E N 0.110 120.309 120.200 -0.001 0.000 2.489 104 E HA 0.023 4.373 4.350 0.000 0.000 0.193 104 E C 0.213 176.795 176.600 -0.030 0.000 1.057 104 E CA 0.239 56.637 56.400 -0.003 0.000 0.866 104 E CB 0.128 29.834 29.700 0.009 0.000 0.916 104 E HN 0.064 nan 8.360 nan 0.000 0.500 105 T N 2.144 116.637 114.554 -0.101 0.000 2.727 105 T HA 0.214 4.564 4.350 0.000 0.000 0.298 105 T C 0.432 175.071 174.700 -0.102 0.000 0.942 105 T CA -0.327 61.652 62.100 -0.201 0.000 0.997 105 T CB 0.955 69.499 68.868 -0.540 0.000 0.917 105 T HN 0.074 nan 8.240 nan 0.000 0.487 106 S N 2.515 118.191 115.700 -0.039 0.000 2.681 106 S HA 0.326 4.796 4.470 0.000 0.000 0.270 106 S C 1.621 176.219 174.600 -0.002 0.000 1.209 106 S CA -0.898 57.296 58.200 -0.009 0.000 0.988 106 S CB 0.740 63.950 63.200 0.016 0.000 1.006 106 S HN 0.284 nan 8.310 nan 0.000 0.558 107 V N 1.162 121.077 119.914 0.002 0.000 2.392 107 V HA -0.164 3.956 4.120 0.000 0.000 0.249 107 V C 2.049 178.166 176.094 0.037 0.000 1.059 107 V CA 2.314 64.620 62.300 0.010 0.000 1.051 107 V CB -0.979 30.847 31.823 0.005 0.000 0.658 107 V HN 0.826 nan 8.190 nan 0.000 0.455 108 D N -0.500 119.928 120.400 0.047 0.000 2.194 108 D HA -0.101 4.539 4.640 0.000 0.000 0.204 108 D C 1.917 178.286 176.300 0.115 0.000 0.964 108 D CA 0.897 54.939 54.000 0.069 0.000 0.846 108 D CB -0.275 40.555 40.800 0.051 0.000 0.962 108 D HN 0.406 nan 8.370 nan 0.000 0.490 109 D N 0.650 121.122 120.400 0.121 0.000 2.092 109 D HA -0.118 4.522 4.640 0.000 0.000 0.193 109 D C 2.268 178.725 176.300 0.263 0.000 0.994 109 D CA 0.585 54.710 54.000 0.208 0.000 0.828 109 D CB -0.246 40.667 40.800 0.189 0.000 0.963 109 D HN 0.258 nan 8.370 nan 0.000 0.450 110 I N 1.125 121.798 120.570 0.172 0.000 2.286 110 I HA -0.236 3.934 4.170 0.000 0.000 0.248 110 I C 2.485 178.678 176.117 0.127 0.000 1.115 110 I CA 0.721 62.120 61.300 0.165 0.000 1.392 110 I CB -0.439 37.603 38.000 0.071 0.000 1.065 110 I HN -0.087 nan 8.210 nan 0.000 0.418 111 A N 1.187 124.076 122.820 0.115 0.000 1.884 111 A HA -0.309 4.011 4.320 0.000 0.000 0.219 111 A C 2.283 179.958 177.584 0.151 0.000 1.197 111 A CA 2.058 54.160 52.037 0.109 0.000 0.637 111 A CB -1.101 17.963 19.000 0.107 0.000 0.827 111 A HN 0.480 nan 8.150 nan 0.000 0.450 112 F N 0.316 120.292 119.950 0.044 0.000 2.219 112 F HA -0.062 4.465 4.527 0.000 0.000 0.294 112 F C 2.593 178.402 175.800 0.015 0.000 1.086 112 F CA 1.854 59.870 58.000 0.026 0.000 1.330 112 F CB -0.218 38.798 39.000 0.026 0.000 1.047 112 F HN 0.201 nan 8.300 nan 0.000 0.495 113 T N 1.394 115.962 114.554 0.023 0.000 2.720 113 T HA -0.271 4.079 4.350 0.000 0.000 0.268 113 T C 1.836 176.446 174.700 -0.150 0.000 1.037 113 T CA 1.946 63.981 62.100 -0.109 0.000 1.144 113 T CB -0.455 68.468 68.868 0.092 0.000 0.864 113 T HN 0.405 nan 8.240 nan 0.000 0.444 114 R N 1.565 122.032 120.500 -0.055 0.000 2.193 114 R HA 0.025 4.365 4.340 0.000 0.000 0.229 114 R C 1.921 178.158 176.300 -0.104 0.000 1.110 114 R CA 1.308 57.375 56.100 -0.055 0.000 0.988 114 R CB -0.301 29.984 30.300 -0.025 0.000 0.871 114 R HN 0.265 nan 8.270 nan 0.000 0.458 115 K N 0.384 120.676 120.400 -0.179 0.000 2.439 115 K HA 0.020 4.340 4.320 0.000 0.000 0.197 115 K C 1.609 178.089 176.600 -0.200 0.000 1.041 115 K CA 1.014 57.187 56.287 -0.190 0.000 0.970 115 K CB 0.164 32.518 32.500 -0.244 0.000 0.773 115 K HN 0.485 nan 8.250 nan 0.000 0.479 116 G N 0.693 109.354 108.800 -0.231 0.000 3.088 116 G HA2 0.132 4.092 3.960 0.000 0.000 0.217 116 G HA3 0.132 4.092 3.960 0.000 0.000 0.217 116 G C 0.270 175.157 174.900 -0.021 0.000 1.159 116 G CA -0.236 44.785 45.100 -0.132 0.000 0.760 116 G HN -0.009 nan 8.290 nan 0.000 0.550 117 L N 1.237 122.431 121.223 -0.049 0.000 2.360 117 L HA 0.542 4.882 4.340 0.000 0.000 0.271 117 L C 0.796 177.657 176.870 -0.015 0.000 1.057 117 L CA -0.821 54.015 54.840 -0.007 0.000 0.803 117 L CB 1.793 43.849 42.059 -0.005 0.000 1.207 117 L HN 0.072 nan 8.230 nan 0.000 0.445 118 T N -2.979 111.572 114.554 -0.004 0.000 2.938 118 T HA 0.274 4.624 4.350 0.000 0.000 0.285 118 T C 0.909 175.611 174.700 0.004 0.000 1.028 118 T CA -0.597 61.494 62.100 -0.016 0.000 1.005 118 T CB 1.555 70.402 68.868 -0.035 0.000 1.157 118 T HN 0.499 nan 8.240 nan 0.000 0.550 119 S N 0.279 115.977 115.700 -0.003 0.000 2.399 119 S HA -0.095 4.375 4.470 0.000 0.000 0.231 119 S C 1.789 176.395 174.600 0.010 0.000 1.022 119 S CA 1.176 59.378 58.200 0.005 0.000 0.983 119 S CB -0.513 62.671 63.200 -0.026 0.000 0.803 119 S HN 0.816 nan 8.310 nan 0.000 0.480 120 E N 1.112 121.312 120.200 0.001 0.000 2.085 120 E HA -0.091 4.259 4.350 0.000 0.000 0.194 120 E C 2.096 178.715 176.600 0.032 0.000 0.994 120 E CA 1.000 57.405 56.400 0.008 0.000 0.801 120 E CB -0.423 29.277 29.700 0.000 0.000 0.743 120 E HN 0.345 nan 8.360 nan 0.000 0.453 121 V N -0.042 119.897 119.914 0.040 0.000 2.358 121 V HA -0.222 3.898 4.120 0.000 0.000 0.246 121 V C 2.243 178.390 176.094 0.089 0.000 1.047 121 V CA 1.241 63.579 62.300 0.063 0.000 1.035 121 V CB -0.581 31.280 31.823 0.063 0.000 0.658 121 V HN 0.129 nan 8.190 nan 0.000 0.452 122 V N 0.706 120.670 119.914 0.083 0.000 2.278 122 V HA -0.355 3.765 4.120 0.000 0.000 0.251 122 V C 2.773 178.965 176.094 0.165 0.000 1.062 122 V CA 2.470 64.840 62.300 0.116 0.000 1.038 122 V CB -1.253 30.623 31.823 0.088 0.000 0.646 122 V HN 0.577 nan 8.190 nan 0.000 0.447 123 A N -0.290 122.597 122.820 0.112 0.000 1.877 123 A HA -0.105 4.215 4.320 0.000 0.000 0.216 123 A C 2.470 180.109 177.584 0.092 0.000 1.186 123 A CA 2.204 54.302 52.037 0.102 0.000 0.620 123 A CB -0.983 18.045 19.000 0.046 0.000 0.822 123 A HN 0.620 nan 8.150 nan 0.000 0.443 124 A N -0.425 122.437 122.820 0.071 0.000 1.884 124 A HA -0.148 4.172 4.320 0.000 0.000 0.219 124 A C 2.257 179.887 177.584 0.076 0.000 1.197 124 A CA 2.247 54.317 52.037 0.056 0.000 0.637 124 A CB -1.242 17.788 19.000 0.050 0.000 0.827 124 A HN 0.497 nan 8.150 nan 0.000 0.450 125 V N -0.290 119.702 119.914 0.130 0.000 2.287 125 V HA -0.291 3.829 4.120 0.000 0.000 0.248 125 V C 3.057 179.215 176.094 0.108 0.000 1.053 125 V CA 2.152 64.550 62.300 0.164 0.000 1.027 125 V CB -1.292 30.704 31.823 0.288 0.000 0.646 125 V HN 0.668 nan 8.190 nan 0.000 0.447 126 A N -0.483 122.433 122.820 0.160 0.000 1.972 126 A HA -0.252 4.068 4.320 0.000 0.000 0.219 126 A C 2.241 179.799 177.584 -0.043 0.000 1.169 126 A CA 2.008 54.054 52.037 0.015 0.000 0.635 126 A CB -0.445 18.670 19.000 0.192 0.000 0.810 126 A HN 0.558 nan 8.150 nan 0.000 0.446 127 K N -0.333 120.069 120.400 0.004 0.000 2.283 127 K HA 0.013 4.333 4.320 0.000 0.000 0.202 127 K C 1.217 177.797 176.600 -0.033 0.000 1.048 127 K CA 1.334 57.614 56.287 -0.013 0.000 0.948 127 K CB -0.218 32.276 32.500 -0.010 0.000 0.742 127 K HN 0.818 nan 8.250 nan 0.000 0.458 128 I N -2.821 117.728 120.570 -0.036 0.000 3.889 128 I HA 0.230 4.400 4.170 0.000 0.000 0.332 128 I C -0.429 175.651 176.117 -0.061 0.000 1.493 128 I CA -0.708 60.568 61.300 -0.039 0.000 1.158 128 I CB 0.232 38.219 38.000 -0.021 0.000 1.117 128 I HN -0.158 nan 8.210 nan 0.000 0.411 129 C N 2.067 121.304 119.300 -0.104 0.000 2.329 129 C HA 0.585 5.045 4.460 0.000 0.000 0.329 129 C C 1.326 176.250 174.990 -0.110 0.000 1.275 129 C CA -0.389 58.539 59.018 -0.149 0.000 1.726 129 C CB 1.108 28.653 27.740 -0.326 0.000 2.291 129 C HN 0.709 nan 8.230 nan 0.000 0.514 130 S N 3.419 119.072 115.700 -0.080 0.000 2.617 130 S HA 0.093 4.563 4.470 0.000 0.000 0.259 130 S C 0.976 175.545 174.600 -0.051 0.000 1.301 130 S CA 0.033 58.202 58.200 -0.052 0.000 0.984 130 S CB 0.425 63.603 63.200 -0.036 0.000 0.954 130 S HN 0.731 nan 8.310 nan 0.000 0.572 131 N N 1.045 119.731 118.700 -0.023 0.000 2.166 131 N HA -0.008 4.732 4.740 0.000 0.000 0.186 131 N C 1.866 177.381 175.510 0.009 0.000 1.019 131 N CA 1.645 54.692 53.050 -0.005 0.000 0.856 131 N CB -1.087 37.406 38.487 0.010 0.000 0.993 131 N HN 0.781 nan 8.380 nan 0.000 0.426 132 A N 0.689 123.514 122.820 0.008 0.000 1.968 132 A HA -0.087 4.233 4.320 0.000 0.000 0.217 132 A C 1.617 179.230 177.584 0.049 0.000 1.169 132 A CA 1.245 53.302 52.037 0.032 0.000 0.638 132 A CB -0.263 18.745 19.000 0.012 0.000 0.812 132 A HN 0.106 nan 8.150 nan 0.000 0.446 133 D N 0.464 120.862 120.400 -0.004 0.000 2.104 133 D HA -0.146 4.494 4.640 0.000 0.000 0.194 133 D C 1.908 178.183 176.300 -0.043 0.000 0.994 133 D CA 1.184 55.173 54.000 -0.019 0.000 0.830 133 D CB -0.394 40.351 40.800 -0.093 0.000 0.959 133 D HN 0.464 nan 8.370 nan 0.000 0.452 134 L N 0.293 121.445 121.223 -0.118 0.000 2.083 134 L HA -0.110 4.230 4.340 0.000 0.000 0.209 134 L C 2.528 179.498 176.870 0.168 0.000 1.083 134 L CA 0.641 55.396 54.840 -0.142 0.000 0.752 134 L CB -0.269 41.733 42.059 -0.094 0.000 0.899 134 L HN 0.006 nan 8.230 nan 0.000 0.433 135 I N -1.564 119.099 120.570 0.155 0.000 2.202 135 I HA -0.323 3.847 4.170 0.000 0.000 0.242 135 I C 2.503 178.751 176.117 0.220 0.000 1.091 135 I CA 1.492 62.908 61.300 0.194 0.000 1.368 135 I CB -0.296 37.787 38.000 0.138 0.000 1.058 135 I HN 0.140 nan 8.210 nan 0.000 0.410 136 Y N 1.470 121.829 120.300 0.097 0.000 2.220 136 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 136 Y C 2.423 178.398 175.900 0.125 0.000 1.129 136 Y CA 1.466 59.619 58.100 0.089 0.000 1.161 136 Y CB -0.609 37.883 38.460 0.053 0.000 0.997 136 Y HN 0.074 nan 8.280 nan 0.000 0.522 137 G N -0.031 108.964 108.800 0.326 0.000 2.446 137 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 137 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 137 G C 1.804 176.860 174.900 0.261 0.000 1.168 137 G CA 1.045 46.356 45.100 0.352 0.000 0.771 137 G HN 0.569 nan 8.290 nan 0.000 0.551 138 A N 0.699 123.716 122.820 0.328 0.000 1.933 138 A HA 0.006 4.326 4.320 0.000 0.000 0.218 138 A C 2.209 179.824 177.584 0.051 0.000 1.175 138 A CA 2.312 54.428 52.037 0.131 0.000 0.628 138 A CB -0.372 18.756 19.000 0.213 0.000 0.814 138 A HN 0.374 nan 8.150 nan 0.000 0.444 139 K N 1.178 121.602 120.400 0.041 0.000 2.147 139 K HA -0.137 4.183 4.320 0.000 0.000 0.205 139 K C 1.728 178.262 176.600 -0.109 0.000 1.049 139 K CA 1.890 58.157 56.287 -0.032 0.000 0.936 139 K CB -0.203 32.240 32.500 -0.095 0.000 0.722 139 K HN 0.591 nan 8.250 nan 0.000 0.446 140 K N -0.179 120.118 120.400 -0.172 0.000 2.458 140 K HA 0.060 4.380 4.320 0.000 0.000 0.194 140 K C -0.110 176.442 176.600 -0.080 0.000 1.024 140 K CA 0.252 56.448 56.287 -0.152 0.000 1.108 140 K CB 0.126 32.504 32.500 -0.203 0.000 0.846 140 K HN 0.123 nan 8.250 nan 0.000 0.518 141 M N 3.163 122.721 119.600 -0.071 0.000 2.854 141 M HA 0.285 4.765 4.480 0.000 0.000 0.203 141 M C -2.578 173.681 176.300 -0.069 0.000 1.069 141 M CA -1.864 53.391 55.300 -0.075 0.000 0.803 141 M CB 1.381 33.910 32.600 -0.119 0.000 1.380 141 M HN -0.126 nan 8.290 nan 0.000 0.494 142 P HA 0.172 nan 4.420 nan 0.000 0.268 142 P C -0.661 176.621 177.300 -0.029 0.000 1.205 142 P CA -0.064 63.024 63.100 -0.021 0.000 0.771 142 P CB 1.439 33.136 31.700 -0.005 0.000 0.858 143 V N 4.858 124.754 119.914 -0.029 0.000 2.525 143 V HA 0.394 4.514 4.120 0.000 0.000 0.299 143 V C 0.246 176.324 176.094 -0.027 0.000 1.034 143 V CA -0.446 61.834 62.300 -0.033 0.000 0.863 143 V CB 1.619 33.408 31.823 -0.057 0.000 0.999 143 V HN 0.402 nan 8.190 nan 0.000 0.423 144 I N 5.621 126.184 120.570 -0.011 0.000 2.406 144 I HA 0.597 4.767 4.170 0.000 0.000 0.290 144 I C -0.287 175.840 176.117 0.017 0.000 0.999 144 I CA -0.583 60.717 61.300 0.000 0.000 1.124 144 I CB 1.785 39.796 38.000 0.018 0.000 1.289 144 I HN 0.438 nan 8.210 nan 0.000 0.441 145 K N 4.342 124.757 120.400 0.024 0.000 2.378 145 K HA 0.672 4.992 4.320 0.000 0.000 0.244 145 K C -1.079 175.695 176.600 0.291 0.000 1.039 145 K CA -1.181 55.181 56.287 0.125 0.000 0.863 145 K CB 2.277 34.837 32.500 0.101 0.000 1.326 145 K HN 0.334 nan 8.250 nan 0.000 0.460 146 K N -0.050 120.563 120.400 0.355 0.000 2.615 146 K HA 0.592 4.912 4.320 0.000 0.000 0.249 146 K C -1.043 175.481 176.600 -0.127 0.000 0.977 146 K CA -0.321 56.080 56.287 0.190 0.000 0.833 146 K CB 1.394 33.941 32.500 0.078 0.000 1.208 146 K HN 0.593 nan 8.250 nan 0.000 0.443 147 A N 3.051 125.494 122.820 -0.629 0.000 3.110 147 A HA 0.324 4.644 4.320 0.000 0.000 0.206 147 A C 0.500 177.860 177.584 -0.373 0.000 2.150 147 A CA -0.016 51.572 52.037 -0.748 0.000 1.708 147 A CB -0.094 18.037 19.000 -1.448 0.000 1.207 147 A HN 0.740 nan 8.150 nan 0.000 0.367 148 N N 0.221 118.712 118.700 -0.348 0.000 2.373 148 N HA 0.063 4.803 4.740 0.000 0.000 0.181 148 N C -0.004 175.444 175.510 -0.103 0.000 1.082 148 N CA 1.108 54.056 53.050 -0.170 0.000 0.885 148 N CB 0.222 38.632 38.487 -0.130 0.000 0.977 148 N HN 0.701 nan 8.380 nan 0.000 0.462 149 T N -2.070 112.409 114.554 -0.125 0.000 2.932 149 T HA 0.494 4.844 4.350 0.000 0.000 0.289 149 T C -0.090 174.673 174.700 0.105 0.000 1.039 149 T CA -0.672 61.439 62.100 0.019 0.000 1.024 149 T CB 2.099 71.001 68.868 0.055 0.000 1.090 149 T HN -0.232 nan 8.240 nan 0.000 0.496 150 T N 2.095 116.725 114.554 0.126 0.000 2.799 150 T HA 0.609 4.959 4.350 0.000 0.000 0.286 150 T C -0.399 174.376 174.700 0.126 0.000 0.973 150 T CA -0.553 61.637 62.100 0.150 0.000 1.035 150 T CB 0.501 69.426 68.868 0.094 0.000 0.932 150 T HN 0.691 nan 8.240 nan 0.000 0.469 151 I N 1.235 121.861 120.570 0.093 0.000 2.608 151 I HA 0.587 4.757 4.170 0.000 0.000 0.295 151 I C 0.797 176.883 176.117 -0.051 0.000 1.049 151 I CA 0.165 61.434 61.300 -0.052 0.000 1.063 151 I CB 1.390 39.202 38.000 -0.313 0.000 1.248 151 I HN 0.811 nan 8.210 nan 0.000 0.424 152 G N 6.326 115.109 108.800 -0.028 0.000 2.195 152 G HA2 -0.204 3.756 3.960 0.000 0.000 0.224 152 G HA3 -0.204 3.756 3.960 0.000 0.000 0.224 152 G C 0.266 175.180 174.900 0.024 0.000 0.990 152 G CA -0.068 45.030 45.100 -0.004 0.000 0.639 152 G HN 0.557 nan 8.290 nan 0.000 0.514 153 I N 2.773 123.363 120.570 0.033 0.000 2.742 153 I HA 0.137 4.307 4.170 0.000 0.000 0.287 153 I C -1.631 174.518 176.117 0.052 0.000 1.186 153 I CA -1.366 59.959 61.300 0.042 0.000 1.417 153 I CB 0.415 38.444 38.000 0.049 0.000 1.377 153 I HN -0.072 nan 8.210 nan 0.000 0.556 154 P HA -0.018 nan 4.420 nan 0.000 0.262 154 P C 0.852 178.184 177.300 0.054 0.000 1.182 154 P CA 0.800 63.928 63.100 0.046 0.000 0.761 154 P CB 0.555 32.272 31.700 0.027 0.000 0.795 155 G N 1.480 110.319 108.800 0.065 0.000 2.195 155 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 155 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 155 G C 0.336 175.293 174.900 0.094 0.000 0.984 155 G CA 0.339 45.479 45.100 0.068 0.000 0.633 155 G HN 0.842 nan 8.290 nan 0.000 0.525 156 T N -2.255 112.367 114.554 0.114 0.000 2.949 156 T HA 0.784 5.134 4.350 0.000 0.000 0.287 156 T C -0.755 174.088 174.700 0.238 0.000 1.034 156 T CA -0.487 61.704 62.100 0.151 0.000 1.018 156 T CB 2.755 71.692 68.868 0.114 0.000 1.135 156 T HN 1.366 nan 8.240 nan 0.000 0.532 157 F N 0.424 120.407 119.950 0.055 0.000 2.670 157 F HA 0.549 5.076 4.527 0.000 0.000 0.332 157 F C -0.867 174.970 175.800 0.062 0.000 1.179 157 F CA -0.334 57.698 58.000 0.054 0.000 1.076 157 F CB 1.611 40.642 39.000 0.051 0.000 1.322 157 F HN 0.803 nan 8.300 nan 0.000 0.515 158 S N 3.205 118.635 115.700 -0.449 0.000 2.718 158 S HA 0.987 5.457 4.470 0.000 0.000 0.300 158 S C -0.921 173.442 174.600 -0.395 0.000 1.117 158 S CA -0.425 57.587 58.200 -0.313 0.000 1.002 158 S CB 1.814 64.873 63.200 -0.235 0.000 1.092 158 S HN 0.895 nan 8.310 nan 0.000 0.542 159 A N 1.251 123.941 122.820 -0.216 0.000 2.488 159 A HA 0.676 4.996 4.320 0.000 0.000 0.298 159 A C -0.714 176.817 177.584 -0.089 0.000 1.044 159 A CA -0.760 51.223 52.037 -0.090 0.000 0.693 159 A CB 1.104 20.118 19.000 0.024 0.000 1.272 159 A HN 0.768 nan 8.150 nan 0.000 0.402 160 R N 2.532 123.044 120.500 0.020 0.000 2.298 160 R HA 0.489 4.829 4.340 0.000 0.000 0.310 160 R C -1.177 175.163 176.300 0.066 0.000 1.068 160 R CA -0.392 55.704 56.100 -0.007 0.000 0.957 160 R CB 0.449 30.789 30.300 0.066 0.000 1.003 160 R HN 0.734 nan 8.270 nan 0.000 0.454 161 L N 4.686 125.931 121.223 0.036 0.000 2.278 161 L HA 0.161 4.501 4.340 0.000 0.000 0.287 161 L C -0.251 176.685 176.870 0.109 0.000 1.072 161 L CA 0.070 54.992 54.840 0.138 0.000 0.819 161 L CB 0.867 42.950 42.059 0.041 0.000 1.176 161 L HN 0.725 nan 8.230 nan 0.000 0.435 162 Q N 7.380 127.269 119.800 0.149 0.000 2.636 162 Q HA 0.331 4.671 4.340 0.000 0.000 0.233 162 Q C -2.273 173.779 176.000 0.087 0.000 1.143 162 Q CA -1.734 54.122 55.803 0.089 0.000 0.969 162 Q CB 0.915 29.700 28.738 0.078 0.000 1.185 162 Q HN 0.348 nan 8.270 nan 0.000 0.546 163 P HA 0.167 nan 4.420 nan 0.000 0.214 163 P C -1.032 176.297 177.300 0.049 0.000 1.849 163 P CA -0.381 62.768 63.100 0.081 0.000 1.022 163 P CB 0.078 31.813 31.700 0.058 0.000 1.912 164 N N 1.647 120.374 118.700 0.045 0.000 2.530 164 N HA 0.225 4.965 4.740 0.000 0.000 0.273 164 N C -0.367 175.165 175.510 0.036 0.000 1.173 164 N CA 0.418 53.490 53.050 0.037 0.000 0.967 164 N CB 0.696 39.212 38.487 0.049 0.000 1.109 164 N HN 0.282 nan 8.380 nan 0.000 0.453 165 D N -1.208 119.210 120.400 0.030 0.000 2.738 165 D HA 0.322 4.962 4.640 0.000 0.000 0.237 165 D C 0.504 176.818 176.300 0.023 0.000 1.123 165 D CA -0.555 53.462 54.000 0.029 0.000 0.856 165 D CB 1.162 41.980 40.800 0.031 0.000 1.552 165 D HN 0.313 nan 8.370 nan 0.000 0.480 166 T N 1.897 116.464 114.554 0.022 0.000 2.737 166 T HA -0.167 4.183 4.350 0.000 0.000 0.269 166 T C 1.414 176.122 174.700 0.014 0.000 1.040 166 T CA 1.316 63.426 62.100 0.016 0.000 1.142 166 T CB -0.082 68.794 68.868 0.014 0.000 0.861 166 T HN 0.397 nan 8.240 nan 0.000 0.456 167 R N 0.253 120.763 120.500 0.017 0.000 2.472 167 R HA 0.176 4.516 4.340 0.000 0.000 0.279 167 R C -0.314 175.996 176.300 0.016 0.000 0.953 167 R CA -0.082 56.027 56.100 0.015 0.000 1.088 167 R CB 0.444 30.754 30.300 0.016 0.000 1.197 167 R HN 0.075 nan 8.270 nan 0.000 0.536 168 D N 1.460 121.870 120.400 0.017 0.000 2.751 168 D HA -0.222 4.418 4.640 0.000 0.000 0.233 168 D C -0.693 175.621 176.300 0.022 0.000 1.149 168 D CA 1.187 55.197 54.000 0.017 0.000 0.682 168 D CB -0.815 39.993 40.800 0.012 0.000 1.068 168 D HN 0.412 nan 8.370 nan 0.000 0.429 169 D N 0.504 120.920 120.400 0.027 0.000 2.358 169 D HA 0.078 4.718 4.640 0.000 0.000 0.258 169 D C 1.830 178.154 176.300 0.040 0.000 1.223 169 D CA 0.052 54.072 54.000 0.033 0.000 0.886 169 D CB 1.306 42.127 40.800 0.035 0.000 1.120 169 D HN 0.085 nan 8.370 nan 0.000 0.482 170 V N 2.483 122.422 119.914 0.041 0.000 2.720 170 V HA -0.234 3.886 4.120 0.000 0.000 0.256 170 V C 1.861 177.995 176.094 0.067 0.000 1.082 170 V CA 1.117 63.445 62.300 0.046 0.000 1.101 170 V CB -0.396 31.454 31.823 0.045 0.000 0.693 170 V HN 0.508 nan 8.190 nan 0.000 0.479 171 Q N 0.888 120.733 119.800 0.075 0.000 2.083 171 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 171 Q C 2.610 178.673 176.000 0.106 0.000 0.969 171 Q CA 1.926 57.790 55.803 0.102 0.000 0.838 171 Q CB -0.502 28.289 28.738 0.088 0.000 0.900 171 Q HN 0.749 nan 8.270 nan 0.000 0.436 172 S N 0.715 116.463 115.700 0.080 0.000 2.368 172 S HA -0.095 4.375 4.470 0.000 0.000 0.224 172 S C 2.075 176.722 174.600 0.078 0.000 1.029 172 S CA 0.617 58.864 58.200 0.078 0.000 0.988 172 S CB -0.170 63.066 63.200 0.058 0.000 0.838 172 S HN 0.272 nan 8.310 nan 0.000 0.462 173 I N 1.850 122.455 120.570 0.058 0.000 2.127 173 I HA -0.179 3.991 4.170 0.000 0.000 0.241 173 I C 2.914 179.042 176.117 0.018 0.000 1.075 173 I CA 1.257 62.579 61.300 0.037 0.000 1.334 173 I CB -0.618 37.392 38.000 0.018 0.000 1.040 173 I HN 0.412 nan 8.210 nan 0.000 0.405 174 A N 0.698 123.535 122.820 0.028 0.000 1.908 174 A HA -0.226 4.094 4.320 0.000 0.000 0.218 174 A C 2.536 180.179 177.584 0.098 0.000 1.181 174 A CA 2.068 54.099 52.037 -0.010 0.000 0.627 174 A CB -0.945 18.133 19.000 0.130 0.000 0.818 174 A HN 0.462 nan 8.150 nan 0.000 0.445 175 A N -0.795 122.154 122.820 0.214 0.000 1.883 175 A HA -0.237 4.083 4.320 0.000 0.000 0.217 175 A C 2.123 179.843 177.584 0.228 0.000 1.186 175 A CA 1.753 53.961 52.037 0.285 0.000 0.624 175 A CB -0.589 18.528 19.000 0.194 0.000 0.822 175 A HN 0.662 nan 8.150 nan 0.000 0.444 176 Q N -0.736 119.159 119.800 0.158 0.000 2.172 176 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 176 Q C 1.976 178.041 176.000 0.108 0.000 0.964 176 Q CA 1.097 57.017 55.803 0.195 0.000 0.855 176 Q CB -0.249 28.607 28.738 0.196 0.000 0.918 176 Q HN 0.747 nan 8.270 nan 0.000 0.444 177 I N -0.338 120.209 120.570 -0.040 0.000 2.142 177 I HA -0.305 3.865 4.170 0.000 0.000 0.240 177 I C 1.745 177.697 176.117 -0.275 0.000 1.078 177 I CA 1.286 62.459 61.300 -0.211 0.000 1.343 177 I CB -0.295 37.480 38.000 -0.374 0.000 1.046 177 I HN 0.186 nan 8.210 nan 0.000 0.405 178 Y N 0.833 121.058 120.300 -0.125 0.000 2.207 178 Y HA -0.310 4.240 4.550 0.000 0.000 0.287 178 Y C 2.578 178.468 175.900 -0.018 0.000 1.156 178 Y CA 1.818 59.792 58.100 -0.210 0.000 1.182 178 Y CB -0.738 37.764 38.460 0.071 0.000 0.979 178 Y HN 0.253 nan 8.280 nan 0.000 0.521 179 E N -0.312 119.993 120.200 0.175 0.000 2.047 179 E HA -0.111 4.239 4.350 0.000 0.000 0.191 179 E C 2.599 179.079 176.600 -0.200 0.000 0.987 179 E CA 1.494 57.979 56.400 0.141 0.000 0.799 179 E CB -0.718 29.132 29.700 0.249 0.000 0.752 179 E HN 0.361 nan 8.360 nan 0.000 0.449 180 G N 0.974 109.319 108.800 -0.758 0.000 2.421 180 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 180 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 180 G C 1.585 176.272 174.900 -0.356 0.000 1.171 180 G CA 0.998 45.258 45.100 -1.399 0.000 0.775 180 G HN 0.280 nan 8.290 nan 0.000 0.543 181 L N 1.650 122.816 121.223 -0.094 0.000 2.081 181 L HA -0.170 4.170 4.340 0.000 0.000 0.212 181 L C 3.244 180.309 176.870 0.325 0.000 1.080 181 L CA 1.628 56.604 54.840 0.227 0.000 0.754 181 L CB -0.541 41.621 42.059 0.172 0.000 0.893 181 L HN 0.461 nan 8.230 nan 0.000 0.433 182 S N -0.864 115.006 115.700 0.283 0.000 2.474 182 S HA -0.110 4.360 4.470 0.000 0.000 0.235 182 S C 1.477 176.020 174.600 -0.094 0.000 0.997 182 S CA 0.798 59.080 58.200 0.136 0.000 0.949 182 S CB -0.511 62.761 63.200 0.121 0.000 0.766 182 S HN 0.386 nan 8.310 nan 0.000 0.517 183 F N 1.625 121.563 119.950 -0.020 0.000 2.695 183 F HA 0.427 4.954 4.527 0.000 0.000 0.303 183 F C 1.797 177.652 175.800 0.092 0.000 1.091 183 F CA 0.100 58.099 58.000 -0.001 0.000 1.300 183 F CB 0.318 39.298 39.000 -0.033 0.000 1.071 183 F HN 0.376 nan 8.300 nan 0.000 0.578 184 G N 0.997 109.974 108.800 0.295 0.000 2.137 184 G HA2 -0.240 3.720 3.960 0.000 0.000 0.237 184 G HA3 -0.240 3.720 3.960 0.000 0.000 0.237 184 G C -0.126 175.038 174.900 0.439 0.000 1.002 184 G CA 0.036 45.391 45.100 0.426 0.000 0.702 184 G HN 0.127 nan 8.290 nan 0.000 0.515 185 V N -0.381 119.701 119.914 0.281 0.000 2.567 185 V HA 0.761 4.881 4.120 0.000 0.000 0.289 185 V C 1.391 177.465 176.094 -0.034 0.000 1.049 185 V CA 1.127 63.500 62.300 0.123 0.000 0.969 185 V CB 1.361 33.282 31.823 0.165 0.000 0.995 185 V HN 1.728 nan 8.190 nan 0.000 0.471 186 G N 3.041 111.672 108.800 -0.282 0.000 2.273 186 G HA2 -0.150 3.810 3.960 0.000 0.000 0.162 186 G HA3 -0.150 3.810 3.960 0.000 0.000 0.162 186 G C 0.394 174.814 174.900 -0.800 0.000 1.006 186 G CA 0.177 45.028 45.100 -0.414 0.000 0.704 186 G HN 0.755 nan 8.290 nan 0.000 0.487 187 D N 1.100 120.851 120.400 -1.082 0.000 2.269 187 D HA 0.241 4.881 4.640 0.000 0.000 0.208 187 D C 2.168 178.224 176.300 -0.407 0.000 0.963 187 D CA 1.443 54.886 54.000 -0.928 0.000 0.864 187 D CB -0.585 39.793 40.800 -0.704 0.000 0.936 187 D HN 0.669 nan 8.370 nan 0.000 0.505 188 A N 0.158 122.753 122.820 -0.375 0.000 1.855 188 A HA 0.331 4.651 4.320 0.000 0.000 0.213 188 A C 1.145 178.573 177.584 -0.260 0.000 1.195 188 A CA 1.149 52.965 52.037 -0.368 0.000 0.610 188 A CB 0.148 18.753 19.000 -0.659 0.000 0.837 188 A HN 0.240 nan 8.150 nan 0.000 0.444 189 V N -1.183 118.559 119.914 -0.288 0.000 3.155 189 V HA 0.311 4.431 4.120 0.000 0.000 0.272 189 V C -2.098 173.886 176.094 -0.183 0.000 1.639 189 V CA -0.827 61.342 62.300 -0.218 0.000 1.006 189 V CB 1.879 33.576 31.823 -0.209 0.000 1.244 189 V HN 0.287 nan 8.190 nan 0.000 0.458 190 I N 4.728 125.198 120.570 -0.166 0.000 2.310 190 I HA 0.612 4.782 4.170 0.000 0.000 0.287 190 I C 0.629 176.702 176.117 -0.072 0.000 1.073 190 I CA -0.020 61.203 61.300 -0.130 0.000 1.216 190 I CB 1.136 39.022 38.000 -0.190 0.000 1.415 190 I HN 0.742 nan 8.210 nan 0.000 0.480 191 G N 5.583 114.369 108.800 -0.023 0.000 2.557 191 G HA2 0.583 4.543 3.960 0.000 0.000 0.310 191 G HA3 0.583 4.543 3.960 0.000 0.000 0.310 191 G C -1.021 173.872 174.900 -0.012 0.000 1.328 191 G CA -0.324 44.781 45.100 0.008 0.000 0.945 191 G HN 0.258 nan 8.290 nan 0.000 0.494 192 V N 2.555 122.447 119.914 -0.037 0.000 2.417 192 V HA 0.237 4.357 4.120 0.000 0.000 0.291 192 V C -0.402 175.637 176.094 -0.092 0.000 1.024 192 V CA -1.142 61.134 62.300 -0.041 0.000 0.861 192 V CB 1.559 33.370 31.823 -0.021 0.000 0.985 192 V HN 0.749 nan 8.190 nan 0.000 0.436 193 N N 7.135 125.780 118.700 -0.091 0.000 2.402 193 N HA 0.299 5.039 4.740 0.000 0.000 0.252 193 N C -2.521 172.962 175.510 -0.046 0.000 1.118 193 N CA -0.927 52.061 53.050 -0.103 0.000 0.945 193 N CB 0.652 39.085 38.487 -0.091 0.000 1.147 193 N HN 0.453 nan 8.380 nan 0.000 0.495 194 P HA 0.051 nan 4.420 nan 0.000 0.276 194 P C 0.401 177.696 177.300 -0.008 0.000 1.252 194 P CA -0.433 62.657 63.100 -0.016 0.000 0.802 194 P CB 1.331 33.023 31.700 -0.013 0.000 1.035 195 V N 0.183 120.097 119.914 -0.000 0.000 2.535 195 V HA -0.015 4.105 4.120 0.000 0.000 0.246 195 V C 1.372 177.467 176.094 0.001 0.000 1.045 195 V CA 2.152 64.453 62.300 0.002 0.000 1.058 195 V CB -0.568 31.259 31.823 0.005 0.000 0.689 195 V HN 0.778 nan 8.190 nan 0.000 0.461 196 T N -2.526 112.029 114.554 0.001 0.000 2.807 196 T HA 0.328 4.678 4.350 0.000 0.000 0.279 196 T C -0.498 174.204 174.700 0.003 0.000 0.993 196 T CA -0.582 61.519 62.100 0.001 0.000 0.970 196 T CB 1.716 70.584 68.868 0.000 0.000 0.950 196 T HN 0.051 nan 8.240 nan 0.000 0.441 197 D N 3.078 123.480 120.400 0.004 0.000 2.741 197 D HA 0.215 4.855 4.640 0.000 0.000 0.233 197 D C -0.486 175.816 176.300 0.003 0.000 1.160 197 D CA -0.172 53.834 54.000 0.010 0.000 1.003 197 D CB -0.115 40.696 40.800 0.018 0.000 1.064 197 D HN 0.855 nan 8.370 nan 0.000 0.503 198 D N -1.965 118.436 120.400 0.001 0.000 2.547 198 D HA 0.147 4.787 4.640 0.000 0.000 0.231 198 D C 0.997 177.294 176.300 -0.005 0.000 1.099 198 D CA -0.860 53.137 54.000 -0.004 0.000 0.901 198 D CB 1.424 42.220 40.800 -0.006 0.000 1.478 198 D HN -0.152 nan 8.370 nan 0.000 0.471 199 V N 0.614 120.522 119.914 -0.011 0.000 2.307 199 V HA -0.187 3.933 4.120 0.000 0.000 0.245 199 V C 2.272 178.357 176.094 -0.015 0.000 1.045 199 V CA 2.154 64.444 62.300 -0.016 0.000 1.024 199 V CB -0.781 31.028 31.823 -0.024 0.000 0.651 199 V HN 0.805 nan 8.190 nan 0.000 0.449 200 E N 0.501 120.694 120.200 -0.012 0.000 2.077 200 E HA -0.305 4.045 4.350 0.000 0.000 0.193 200 E C 2.027 178.624 176.600 -0.005 0.000 0.989 200 E CA 1.888 58.282 56.400 -0.009 0.000 0.800 200 E CB -0.166 29.530 29.700 -0.007 0.000 0.746 200 E HN 0.672 nan 8.360 nan 0.000 0.452 201 N N 0.051 118.749 118.700 -0.003 0.000 2.188 201 N HA -0.106 4.634 4.740 0.000 0.000 0.184 201 N C 2.014 177.525 175.510 0.002 0.000 1.018 201 N CA 0.866 53.916 53.050 0.001 0.000 0.858 201 N CB -0.075 38.413 38.487 0.002 0.000 0.989 201 N HN 0.157 nan 8.380 nan 0.000 0.426 202 L N -0.453 120.770 121.223 -0.001 0.000 2.056 202 L HA -0.084 4.256 4.340 0.000 0.000 0.207 202 L C 2.237 179.106 176.870 -0.001 0.000 1.078 202 L CA 0.922 55.762 54.840 0.000 0.000 0.749 202 L CB -0.527 41.531 42.059 -0.002 0.000 0.901 202 L HN 0.187 nan 8.230 nan 0.000 0.433 203 S N -0.383 115.311 115.700 -0.010 0.000 2.382 203 S HA -0.225 4.245 4.470 0.000 0.000 0.228 203 S C 2.029 176.629 174.600 0.000 0.000 1.027 203 S CA 1.442 59.634 58.200 -0.014 0.000 0.991 203 S CB -0.315 62.872 63.200 -0.023 0.000 0.823 203 S HN 0.368 nan 8.310 nan 0.000 0.469 204 R N 0.999 121.502 120.500 0.005 0.000 2.092 204 R HA -0.042 4.298 4.340 0.000 0.000 0.231 204 R C 1.968 178.281 176.300 0.021 0.000 1.119 204 R CA 1.199 57.307 56.100 0.013 0.000 0.970 204 R CB -0.333 29.974 30.300 0.012 0.000 0.864 204 R HN 0.258 nan 8.270 nan 0.000 0.440 205 V N 1.445 121.371 119.914 0.020 0.000 2.307 205 V HA -0.217 3.903 4.120 0.000 0.000 0.245 205 V C 2.411 178.531 176.094 0.043 0.000 1.045 205 V CA 1.598 63.912 62.300 0.023 0.000 1.024 205 V CB -0.409 31.423 31.823 0.015 0.000 0.651 205 V HN 0.313 nan 8.190 nan 0.000 0.449 206 L N -0.098 121.159 121.223 0.056 0.000 2.012 206 L HA -0.243 4.097 4.340 0.000 0.000 0.210 206 L C 2.378 179.339 176.870 0.152 0.000 1.073 206 L CA 1.795 56.708 54.840 0.121 0.000 0.748 206 L CB -0.824 41.275 42.059 0.066 0.000 0.891 206 L HN 0.323 nan 8.230 nan 0.000 0.431 207 D N -0.709 119.736 120.400 0.074 0.000 2.182 207 D HA -0.154 4.486 4.640 0.000 0.000 0.201 207 D C 2.168 178.511 176.300 0.073 0.000 0.986 207 D CA 1.560 55.602 54.000 0.069 0.000 0.847 207 D CB -0.145 40.674 40.800 0.032 0.000 0.942 207 D HN 0.303 nan 8.370 nan 0.000 0.467 208 T N 0.403 114.988 114.554 0.051 0.000 2.770 208 T HA -0.025 4.325 4.350 0.000 0.000 0.263 208 T C 2.235 176.928 174.700 -0.012 0.000 1.039 208 T CA 0.487 62.600 62.100 0.023 0.000 1.142 208 T CB -0.158 68.719 68.868 0.014 0.000 0.868 208 T HN 0.136 nan 8.240 nan 0.000 0.435 209 I N -0.230 120.332 120.570 -0.013 0.000 2.179 209 I HA -0.189 3.981 4.170 0.000 0.000 0.242 209 I C 2.142 178.153 176.117 -0.177 0.000 1.088 209 I CA 1.590 62.821 61.300 -0.115 0.000 1.357 209 I CB -0.337 37.593 38.000 -0.117 0.000 1.051 209 I HN 0.220 nan 8.210 nan 0.000 0.409 210 Y N 0.776 121.039 120.300 -0.061 0.000 2.314 210 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 210 Y C 2.567 178.437 175.900 -0.050 0.000 1.129 210 Y CA 1.172 59.238 58.100 -0.057 0.000 1.201 210 Y CB -0.915 37.518 38.460 -0.046 0.000 0.999 210 Y HN 0.121 nan 8.280 nan 0.000 0.541 211 G N -0.289 108.556 108.800 0.075 0.000 2.505 211 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 211 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 211 G C 1.706 176.599 174.900 -0.013 0.000 1.145 211 G CA 1.729 46.843 45.100 0.024 0.000 0.761 211 G HN 0.292 nan 8.290 nan 0.000 0.571 212 V N 1.012 120.900 119.914 -0.044 0.000 2.302 212 V HA -0.063 4.057 4.120 0.000 0.000 0.243 212 V C 2.767 178.870 176.094 0.014 0.000 1.036 212 V CA 1.373 63.668 62.300 -0.010 0.000 1.020 212 V CB -0.491 31.215 31.823 -0.194 0.000 0.657 212 V HN 0.380 nan 8.190 nan 0.000 0.453 213 I N 0.612 121.099 120.570 -0.138 0.000 2.145 213 I HA -0.315 3.855 4.170 0.000 0.000 0.244 213 I C 2.279 178.358 176.117 -0.064 0.000 1.075 213 I CA 1.944 63.134 61.300 -0.183 0.000 1.332 213 I CB -0.527 37.250 38.000 -0.372 0.000 1.033 213 I HN 0.337 nan 8.210 nan 0.000 0.410 214 D N 0.422 120.811 120.400 -0.018 0.000 2.183 214 D HA -0.170 4.470 4.640 0.000 0.000 0.203 214 D C 2.080 178.357 176.300 -0.038 0.000 0.969 214 D CA 1.042 55.045 54.000 0.005 0.000 0.842 214 D CB -0.160 40.662 40.800 0.036 0.000 0.957 214 D HN 0.334 nan 8.370 nan 0.000 0.484 215 K N -0.317 120.020 120.400 -0.105 0.000 2.103 215 K HA -0.074 4.246 4.320 0.000 0.000 0.204 215 K C 1.037 177.424 176.600 -0.355 0.000 1.052 215 K CA 0.897 57.008 56.287 -0.293 0.000 0.945 215 K CB -0.030 32.180 32.500 -0.483 0.000 0.722 215 K HN 0.024 nan 8.250 nan 0.000 0.443 216 F N 1.386 121.407 119.950 0.119 0.000 2.664 216 F HA 0.254 4.781 4.527 -0.000 0.000 0.303 216 F C -0.144 175.817 175.800 0.268 0.000 1.092 216 F CA -0.457 57.702 58.000 0.266 0.000 1.305 216 F CB 0.160 39.446 39.000 0.477 0.000 1.054 216 F HN 0.008 nan 8.300 nan 0.000 0.565 217 N N 1.740 120.554 118.700 0.191 0.000 2.705 217 N HA -0.226 4.514 4.740 0.000 0.000 0.255 217 N C -0.378 175.103 175.510 -0.049 0.000 1.008 217 N CA 0.560 53.663 53.050 0.090 0.000 0.742 217 N CB -1.477 37.087 38.487 0.128 0.000 0.906 217 N HN 0.328 nan 8.380 nan 0.000 0.541 218 I N 1.382 121.766 120.570 -0.311 0.000 2.452 218 I HA 0.101 4.271 4.170 0.000 0.000 0.287 218 I C -1.542 174.339 176.117 -0.394 0.000 1.079 218 I CA -1.477 59.325 61.300 -0.830 0.000 1.387 218 I CB 0.489 37.908 38.000 -0.968 0.000 1.404 218 I HN -0.126 nan 8.210 nan 0.000 0.522 219 P HA 0.138 nan 4.420 nan 0.000 0.273 219 P C -0.285 176.997 177.300 -0.029 0.000 1.428 219 P CA 0.224 63.279 63.100 -0.075 0.000 0.995 219 P CB 0.795 32.513 31.700 0.029 0.000 1.286 220 T N 1.510 115.993 114.554 -0.119 0.000 2.661 220 T HA 0.405 4.755 4.350 0.000 0.000 0.305 220 T C -2.089 172.492 174.700 -0.197 0.000 1.535 220 T CA -0.433 61.570 62.100 -0.162 0.000 1.000 220 T CB 1.213 69.959 68.868 -0.204 0.000 1.811 220 T HN 0.372 nan 8.240 nan 0.000 0.471 221 Q N 0.595 120.261 119.800 -0.222 0.000 2.379 221 Q HA 0.638 4.978 4.340 0.000 0.000 0.278 221 Q C -0.318 175.564 176.000 -0.196 0.000 1.068 221 Q CA -0.999 54.700 55.803 -0.173 0.000 0.816 221 Q CB 1.463 30.121 28.738 -0.133 0.000 1.387 221 Q HN 0.913 nan 8.270 nan 0.000 0.413 222 G N -0.360 108.353 108.800 -0.145 0.000 2.488 222 G HA2 0.623 4.583 3.960 0.000 0.000 0.318 222 G HA3 0.623 4.583 3.960 0.000 0.000 0.318 222 G C -1.084 173.872 174.900 0.093 0.000 1.188 222 G CA -0.513 44.542 45.100 -0.076 0.000 0.944 222 G HN 0.787 nan 8.290 nan 0.000 0.495 223 C N -0.192 119.151 119.300 0.072 0.000 3.113 223 C HA 0.565 5.025 4.460 0.000 0.000 0.376 223 C C -1.149 173.866 174.990 0.042 0.000 1.077 223 C CA -0.476 58.597 59.018 0.091 0.000 1.253 223 C CB 0.792 28.618 27.740 0.142 0.000 1.637 223 C HN 0.624 nan 8.230 nan 0.000 0.535 224 V N 6.375 126.308 119.914 0.032 0.000 2.378 224 V HA 0.406 4.526 4.120 0.000 0.000 0.288 224 V C -0.164 175.895 176.094 -0.058 0.000 1.016 224 V CA -0.299 61.991 62.300 -0.016 0.000 0.840 224 V CB 1.504 33.331 31.823 0.005 0.000 0.994 224 V HN 0.700 nan 8.190 nan 0.000 0.431 225 L N 5.477 126.582 121.223 -0.197 0.000 2.727 225 L HA 0.487 4.827 4.340 0.000 0.000 0.237 225 L C 0.906 177.669 176.870 -0.177 0.000 1.370 225 L CA 0.705 55.273 54.840 -0.454 0.000 1.248 225 L CB -0.315 41.139 42.059 -1.009 0.000 1.556 225 L HN 0.760 nan 8.230 nan 0.000 0.420 226 A N -1.321 121.507 122.820 0.012 0.000 2.378 226 A HA 0.369 4.689 4.320 0.000 0.000 0.293 226 A C 0.080 177.768 177.584 0.174 0.000 1.250 226 A CA -0.467 51.619 52.037 0.080 0.000 0.915 226 A CB 0.179 19.216 19.000 0.062 0.000 1.402 226 A HN 0.390 nan 8.150 nan 0.000 0.502 227 H N -0.373 118.738 119.070 0.069 0.000 2.815 227 H HA 0.046 4.602 4.556 0.000 0.000 0.350 227 H C 1.447 176.809 175.328 0.056 0.000 1.080 227 H CA 1.000 57.085 56.048 0.061 0.000 1.433 227 H CB 1.476 31.252 29.762 0.024 0.000 1.432 227 H HN 0.330 nan 8.280 nan 0.000 0.592 228 V N 4.162 124.017 119.914 -0.097 0.000 2.392 228 V HA -0.290 3.830 4.120 0.000 0.000 0.249 228 V C 2.419 178.570 176.094 0.096 0.000 1.059 228 V CA 2.796 65.092 62.300 -0.006 0.000 1.051 228 V CB -0.631 31.134 31.823 -0.096 0.000 0.658 228 V HN 1.023 nan 8.190 nan 0.000 0.455 229 T N -3.294 111.402 114.554 0.237 0.000 2.759 229 T HA -0.219 4.131 4.350 0.000 0.000 0.269 229 T C 1.786 176.533 174.700 0.078 0.000 1.042 229 T CA 2.217 64.404 62.100 0.146 0.000 1.140 229 T CB -0.968 67.981 68.868 0.135 0.000 0.864 229 T HN 0.513 nan 8.240 nan 0.000 0.455 230 T N 1.900 116.512 114.554 0.097 0.000 2.857 230 T HA -0.039 4.311 4.350 0.000 0.000 0.266 230 T C 2.196 176.910 174.700 0.023 0.000 1.048 230 T CA 1.283 63.411 62.100 0.046 0.000 1.139 230 T CB -0.319 68.582 68.868 0.056 0.000 0.874 230 T HN 0.538 nan 8.240 nan 0.000 0.455 231 Q N 0.467 120.290 119.800 0.038 0.000 2.050 231 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 231 Q C 2.354 178.338 176.000 -0.027 0.000 0.980 231 Q CA 1.326 57.137 55.803 0.014 0.000 0.840 231 Q CB -0.424 28.338 28.738 0.040 0.000 0.898 231 Q HN 0.483 nan 8.270 nan 0.000 0.424 232 I N 0.837 121.395 120.570 -0.020 0.000 2.151 232 I HA -0.321 3.849 4.170 0.000 0.000 0.243 232 I C 2.400 178.455 176.117 -0.104 0.000 1.080 232 I CA 1.309 62.575 61.300 -0.057 0.000 1.339 232 I CB -0.303 37.685 38.000 -0.020 0.000 1.039 232 I HN 0.304 nan 8.210 nan 0.000 0.409 233 E N 0.723 120.884 120.200 -0.065 0.000 2.023 233 E HA -0.295 4.055 4.350 0.000 0.000 0.196 233 E C 2.324 178.859 176.600 -0.108 0.000 1.003 233 E CA 1.567 57.921 56.400 -0.076 0.000 0.809 233 E CB -0.182 29.494 29.700 -0.041 0.000 0.755 233 E HN 0.515 nan 8.360 nan 0.000 0.449 234 A N 1.100 123.869 122.820 -0.085 0.000 1.903 234 A HA -0.241 4.079 4.320 0.000 0.000 0.219 234 A C 2.170 179.664 177.584 -0.151 0.000 1.191 234 A CA 1.734 53.716 52.037 -0.092 0.000 0.638 234 A CB -0.817 18.147 19.000 -0.059 0.000 0.823 234 A HN 0.263 nan 8.150 nan 0.000 0.451 235 I N -1.266 119.189 120.570 -0.191 0.000 2.252 235 I HA -0.252 3.918 4.170 0.000 0.000 0.245 235 I C 2.772 178.553 176.117 -0.561 0.000 1.102 235 I CA 1.367 62.491 61.300 -0.292 0.000 1.385 235 I CB -0.390 37.463 38.000 -0.244 0.000 1.064 235 I HN 0.289 nan 8.210 nan 0.000 0.414 236 R N 0.690 120.819 120.500 -0.619 0.000 2.105 236 R HA -0.131 4.209 4.340 0.000 0.000 0.239 236 R C 2.056 178.130 176.300 -0.377 0.000 1.135 236 R CA 1.222 56.880 56.100 -0.736 0.000 0.967 236 R CB -0.255 29.815 30.300 -0.384 0.000 0.861 236 R HN 0.390 nan 8.270 nan 0.000 0.442 237 R N -0.734 119.627 120.500 -0.231 0.000 2.310 237 R HA 0.078 4.418 4.340 0.000 0.000 0.202 237 R C 0.881 177.122 176.300 -0.098 0.000 0.933 237 R CA 0.611 56.638 56.100 -0.122 0.000 1.054 237 R CB 0.784 31.032 30.300 -0.087 0.000 0.985 237 R HN 0.440 nan 8.270 nan 0.000 0.489 238 G N -0.020 108.700 108.800 -0.134 0.000 2.227 238 G HA2 -0.201 3.759 3.960 0.000 0.000 0.168 238 G HA3 -0.201 3.759 3.960 0.000 0.000 0.168 238 G C 0.217 175.063 174.900 -0.090 0.000 1.006 238 G CA -0.240 44.814 45.100 -0.077 0.000 0.684 238 G HN 0.434 nan 8.290 nan 0.000 0.489 239 A N 1.332 124.083 122.820 -0.116 0.000 2.466 239 A HA 0.610 4.930 4.320 0.000 0.000 0.238 239 A C -1.488 175.993 177.584 -0.171 0.000 1.074 239 A CA -0.390 51.574 52.037 -0.121 0.000 0.774 239 A CB -0.036 18.904 19.000 -0.100 0.000 1.015 239 A HN 0.227 nan 8.150 nan 0.000 0.498 240 P HA 0.159 nan 4.420 nan 0.000 0.270 240 P C 0.105 177.168 177.300 -0.395 0.000 1.242 240 P CA 0.493 63.306 63.100 -0.479 0.000 0.768 240 P CB 0.398 31.492 31.700 -1.010 0.000 0.820 241 G N 2.627 111.290 108.800 -0.228 0.000 2.320 241 G HA2 0.469 4.429 3.960 0.000 0.000 0.300 241 G HA3 0.469 4.429 3.960 0.000 0.000 0.300 241 G C 0.682 175.555 174.900 -0.044 0.000 1.126 241 G CA -0.342 44.702 45.100 -0.094 0.000 0.896 241 G HN 0.514 nan 8.290 nan 0.000 0.436 242 G N 1.565 110.398 108.800 0.055 0.000 2.583 242 G HA2 0.367 4.327 3.960 0.000 0.000 0.214 242 G HA3 0.367 4.327 3.960 0.000 0.000 0.214 242 G C 0.265 175.186 174.900 0.034 0.000 2.072 242 G CA -0.537 44.626 45.100 0.106 0.000 0.745 242 G HN 0.565 nan 8.290 nan 0.000 0.762 243 L N 1.195 122.450 121.223 0.053 0.000 2.343 243 L HA 0.507 4.847 4.340 0.000 0.000 0.275 243 L C -0.595 176.337 176.870 0.103 0.000 1.056 243 L CA -0.465 54.415 54.840 0.067 0.000 0.804 243 L CB 1.889 44.017 42.059 0.114 0.000 1.203 243 L HN 0.192 nan 8.230 nan 0.000 0.440 244 I N 2.433 123.048 120.570 0.076 0.000 2.321 244 I HA 0.249 4.419 4.170 0.000 0.000 0.291 244 I C -0.524 175.640 176.117 0.078 0.000 0.998 244 I CA -0.301 61.042 61.300 0.070 0.000 1.227 244 I CB 1.373 39.386 38.000 0.021 0.000 1.368 244 I HN 0.370 nan 8.210 nan 0.000 0.466 245 F N 6.803 126.724 119.950 -0.048 0.000 2.422 245 F HA 0.633 5.160 4.527 0.000 0.000 0.333 245 F C -0.390 175.347 175.800 -0.104 0.000 1.095 245 F CA -0.248 57.675 58.000 -0.128 0.000 1.038 245 F CB 1.315 40.187 39.000 -0.214 0.000 1.156 245 F HN 0.363 nan 8.300 nan 0.000 0.483 246 Q N 3.261 122.337 119.800 -1.207 0.000 2.327 246 Q HA 0.321 4.661 4.340 0.000 0.000 0.265 246 Q C -1.318 174.058 176.000 -1.040 0.000 0.993 246 Q CA -0.537 54.671 55.803 -0.991 0.000 0.885 246 Q CB 2.228 30.776 28.738 -0.316 0.000 1.379 246 Q HN 0.720 nan 8.270 nan 0.000 0.408 247 S N 3.397 118.612 115.700 -0.808 0.000 2.564 247 S HA 0.644 5.114 4.470 0.000 0.000 0.278 247 S C 0.249 174.850 174.600 0.002 0.000 1.333 247 S CA -0.269 57.801 58.200 -0.215 0.000 1.048 247 S CB -0.067 63.144 63.200 0.018 0.000 0.900 247 S HN 0.508 nan 8.310 nan 0.000 0.505 248 I N -0.753 119.815 120.570 -0.003 0.000 3.002 248 I HA 0.826 4.996 4.170 0.000 0.000 0.310 248 I C -0.666 175.264 176.117 -0.312 0.000 1.087 248 I CA -0.935 60.254 61.300 -0.185 0.000 1.017 248 I CB 1.850 39.635 38.000 -0.358 0.000 1.226 248 I HN 0.555 nan 8.210 nan 0.000 0.443 249 C N 1.449 120.455 119.300 -0.490 0.000 2.889 249 C HA 0.754 5.214 4.460 0.000 0.000 0.307 249 C C 1.228 176.024 174.990 -0.324 0.000 1.251 249 C CA -0.040 58.677 59.018 -0.501 0.000 1.593 249 C CB 1.725 28.978 27.740 -0.812 0.000 2.104 249 C HN 1.062 nan 8.230 nan 0.000 0.476 250 G N 1.430 110.078 108.800 -0.254 0.000 3.141 250 G HA2 0.356 4.316 3.960 0.000 0.000 0.218 250 G HA3 0.356 4.316 3.960 0.000 0.000 0.218 250 G C 0.259 175.077 174.900 -0.136 0.000 1.170 250 G CA 0.819 45.805 45.100 -0.189 0.000 0.769 250 G HN 1.149 nan 8.290 nan 0.000 0.546 251 S N -1.832 113.790 115.700 -0.129 0.000 2.627 251 S HA 0.430 4.900 4.470 0.000 0.000 0.283 251 S C 0.599 175.153 174.600 -0.076 0.000 1.127 251 S CA -0.381 57.786 58.200 -0.055 0.000 0.863 251 S CB 2.286 65.548 63.200 0.104 0.000 1.121 251 S HN 0.066 nan 8.310 nan 0.000 0.479 252 E N 0.986 121.157 120.200 -0.049 0.000 2.072 252 E HA -0.136 4.214 4.350 0.000 0.000 0.191 252 E C 1.791 178.382 176.600 -0.016 0.000 0.985 252 E CA 1.106 57.474 56.400 -0.054 0.000 0.801 252 E CB -0.130 29.531 29.700 -0.065 0.000 0.750 252 E HN 0.667 nan 8.360 nan 0.000 0.452 253 K N -0.264 120.175 120.400 0.066 0.000 2.032 253 K HA -0.134 4.186 4.320 0.000 0.000 0.209 253 K C 2.134 178.715 176.600 -0.032 0.000 1.048 253 K CA 1.424 57.746 56.287 0.057 0.000 0.927 253 K CB -0.414 32.164 32.500 0.130 0.000 0.712 253 K HN 0.252 nan 8.250 nan 0.000 0.441 254 G N 1.346 110.092 108.800 -0.090 0.000 2.442 254 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 254 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 254 G C 1.518 176.217 174.900 -0.334 0.000 1.141 254 G CA 0.661 45.620 45.100 -0.235 0.000 0.763 254 G HN 0.205 nan 8.290 nan 0.000 0.554 255 L N -0.100 120.978 121.223 -0.242 0.000 2.056 255 L HA -0.062 4.278 4.340 0.000 0.000 0.207 255 L C 3.002 179.852 176.870 -0.033 0.000 1.078 255 L CA 1.280 56.009 54.840 -0.185 0.000 0.749 255 L CB -0.319 41.656 42.059 -0.140 0.000 0.901 255 L HN 0.207 nan 8.230 nan 0.000 0.433 256 K N 0.100 120.491 120.400 -0.016 0.000 2.009 256 K HA -0.271 4.049 4.320 0.000 0.000 0.210 256 K C 1.975 178.626 176.600 0.084 0.000 1.049 256 K CA 1.807 58.114 56.287 0.033 0.000 0.929 256 K CB -0.229 32.282 32.500 0.019 0.000 0.714 256 K HN 0.146 nan 8.250 nan 0.000 0.440 257 E N 0.543 120.796 120.200 0.088 0.000 2.114 257 E HA -0.213 4.137 4.350 0.000 0.000 0.199 257 E C 1.476 178.282 176.600 0.344 0.000 1.008 257 E CA 1.518 58.027 56.400 0.180 0.000 0.810 257 E CB -0.100 29.709 29.700 0.182 0.000 0.739 257 E HN 0.204 nan 8.360 nan 0.000 0.456 258 F N -0.675 119.282 119.950 0.012 0.000 2.710 258 F HA 0.288 4.815 4.527 -0.000 0.000 0.298 258 F C 1.781 177.650 175.800 0.115 0.000 1.137 258 F CA 0.834 58.855 58.000 0.036 0.000 1.444 258 F CB 0.023 39.014 39.000 -0.017 0.000 1.111 258 F HN 0.216 nan 8.300 nan 0.000 0.580 259 G N 0.845 109.807 108.800 0.270 0.000 2.149 259 G HA2 -0.162 3.798 3.960 0.000 0.000 0.235 259 G HA3 -0.162 3.798 3.960 0.000 0.000 0.235 259 G C -0.236 174.832 174.900 0.281 0.000 1.018 259 G CA 0.279 45.513 45.100 0.223 0.000 0.728 259 G HN 0.389 nan 8.290 nan 0.000 0.508 260 V N -0.317 119.707 119.914 0.183 0.000 2.448 260 V HA 0.766 4.886 4.120 0.000 0.000 0.295 260 V C -0.060 176.051 176.094 0.027 0.000 1.025 260 V CA -0.778 61.580 62.300 0.096 0.000 0.859 260 V CB 1.561 33.386 31.823 0.003 0.000 0.988 260 V HN 0.352 nan 8.190 nan 0.000 0.431 261 E N 5.140 125.354 120.200 0.022 0.000 2.202 261 E HA 0.383 4.733 4.350 0.000 0.000 0.272 261 E C 0.529 177.116 176.600 -0.022 0.000 0.951 261 E CA -0.689 55.710 56.400 -0.001 0.000 0.813 261 E CB 2.391 32.100 29.700 0.014 0.000 1.151 261 E HN 0.677 nan 8.360 nan 0.000 0.398 262 L N 1.404 122.615 121.223 -0.020 0.000 2.131 262 L HA -0.191 4.149 4.340 0.000 0.000 0.210 262 L C 2.266 179.160 176.870 0.040 0.000 1.092 262 L CA 1.145 55.987 54.840 0.004 0.000 0.759 262 L CB -0.407 41.670 42.059 0.031 0.000 0.903 262 L HN 0.698 nan 8.230 nan 0.000 0.435 263 A N 0.006 122.847 122.820 0.035 0.000 1.978 263 A HA -0.249 4.071 4.320 0.000 0.000 0.220 263 A C 2.276 179.885 177.584 0.041 0.000 1.170 263 A CA 1.711 53.778 52.037 0.050 0.000 0.636 263 A CB -0.447 18.575 19.000 0.036 0.000 0.810 263 A HN 0.385 nan 8.150 nan 0.000 0.448 264 M N -0.700 118.909 119.600 0.016 0.000 2.159 264 M HA -0.101 4.379 4.480 0.000 0.000 0.263 264 M C 1.930 178.217 176.300 -0.021 0.000 1.063 264 M CA 1.316 56.621 55.300 0.008 0.000 1.110 264 M CB -0.478 32.129 32.600 0.011 0.000 1.374 264 M HN 0.365 nan 8.290 nan 0.000 0.411 265 L N -0.497 120.674 121.223 -0.086 0.000 2.179 265 L HA -0.153 4.187 4.340 0.000 0.000 0.208 265 L C 1.885 178.743 176.870 -0.019 0.000 1.096 265 L CA 0.598 55.321 54.840 -0.196 0.000 0.779 265 L CB -0.804 40.840 42.059 -0.692 0.000 0.922 265 L HN 0.239 nan 8.230 nan 0.000 0.443 266 D N 0.353 120.831 120.400 0.130 0.000 2.104 266 D HA -0.245 4.395 4.640 0.000 0.000 0.194 266 D C 2.020 178.395 176.300 0.125 0.000 0.994 266 D CA 1.345 55.469 54.000 0.207 0.000 0.830 266 D CB -0.012 40.898 40.800 0.183 0.000 0.959 266 D HN 0.355 nan 8.370 nan 0.000 0.452 267 E N 0.238 120.488 120.200 0.082 0.000 2.106 267 E HA -0.123 4.227 4.350 0.000 0.000 0.192 267 E C 2.005 178.645 176.600 0.066 0.000 0.984 267 E CA 0.830 57.272 56.400 0.069 0.000 0.806 267 E CB 0.031 29.763 29.700 0.053 0.000 0.750 267 E HN 0.163 nan 8.360 nan 0.000 0.458 268 A N 1.744 124.593 122.820 0.048 0.000 1.908 268 A HA -0.246 4.074 4.320 0.000 0.000 0.218 268 A C 2.190 179.809 177.584 0.059 0.000 1.181 268 A CA 1.804 53.864 52.037 0.038 0.000 0.627 268 A CB -0.635 18.369 19.000 0.006 0.000 0.818 268 A HN 0.258 nan 8.150 nan 0.000 0.445 269 R N -0.359 120.189 120.500 0.081 0.000 2.081 269 R HA -0.080 4.260 4.340 0.000 0.000 0.235 269 R C 2.254 178.605 176.300 0.084 0.000 1.131 269 R CA 1.556 57.712 56.100 0.095 0.000 0.960 269 R CB -0.466 29.923 30.300 0.147 0.000 0.856 269 R HN 0.406 nan 8.270 nan 0.000 0.436 270 A N 0.343 123.217 122.820 0.089 0.000 1.933 270 A HA -0.094 4.226 4.320 0.000 0.000 0.218 270 A C 2.261 179.910 177.584 0.108 0.000 1.175 270 A CA 1.586 53.673 52.037 0.083 0.000 0.628 270 A CB -0.481 18.567 19.000 0.080 0.000 0.814 270 A HN 0.250 nan 8.150 nan 0.000 0.444 271 V N -0.238 119.756 119.914 0.134 0.000 2.379 271 V HA -0.127 3.993 4.120 0.000 0.000 0.245 271 V C 2.823 179.056 176.094 0.231 0.000 1.044 271 V CA 1.763 64.198 62.300 0.226 0.000 1.036 271 V CB -1.322 30.581 31.823 0.134 0.000 0.664 271 V HN 0.611 nan 8.190 nan 0.000 0.453 272 G N -0.108 108.767 108.800 0.124 0.000 2.469 272 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 272 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 272 G C 1.702 176.642 174.900 0.067 0.000 1.150 272 G CA 1.179 46.331 45.100 0.087 0.000 0.763 272 G HN 0.622 nan 8.290 nan 0.000 0.561 273 A N 0.163 123.013 122.820 0.051 0.000 2.014 273 A HA 0.108 4.428 4.320 0.000 0.000 0.218 273 A C 2.128 179.689 177.584 -0.037 0.000 1.163 273 A CA 1.861 53.903 52.037 0.008 0.000 0.652 273 A CB -0.237 18.768 19.000 0.009 0.000 0.808 273 A HN 0.518 nan 8.150 nan 0.000 0.449 274 E N -2.080 118.088 120.200 -0.052 0.000 2.190 274 E HA 0.018 4.368 4.350 0.000 0.000 0.191 274 E C 1.018 177.362 176.600 -0.425 0.000 0.978 274 E CA 0.627 56.861 56.400 -0.276 0.000 0.839 274 E CB 0.020 29.482 29.700 -0.396 0.000 0.787 274 E HN 0.587 nan 8.360 nan 0.000 0.473 275 F N 0.099 120.032 119.950 -0.028 0.000 2.667 275 F HA 0.274 4.801 4.527 0.000 0.000 0.288 275 F C 0.420 176.187 175.800 -0.055 0.000 1.086 275 F CA -0.631 57.344 58.000 -0.040 0.000 1.297 275 F CB 0.201 39.176 39.000 -0.040 0.000 1.059 275 F HN -0.198 nan 8.300 nan 0.000 0.624 276 N N 0.991 119.761 118.700 0.116 0.000 2.525 276 N HA 0.191 4.931 4.740 0.000 0.000 0.271 276 N C 0.039 175.550 175.510 0.001 0.000 1.194 276 N CA -0.070 53.007 53.050 0.045 0.000 0.964 276 N CB 0.445 38.950 38.487 0.031 0.000 1.126 276 N HN 0.008 nan 8.380 nan 0.000 0.452 277 R N 1.758 122.248 120.500 -0.017 0.000 4.496 277 R HA 0.267 4.607 4.340 0.000 0.000 0.211 277 R C -0.520 175.771 176.300 -0.015 0.000 1.738 277 R CA -0.047 56.044 56.100 -0.015 0.000 1.528 277 R CB -0.263 30.028 30.300 -0.016 0.000 1.414 277 R HN 0.373 nan 8.270 nan 0.000 0.812 278 I N 0.309 120.856 120.570 -0.039 0.000 2.436 278 I HA 0.229 4.399 4.170 0.000 0.000 0.289 278 I C 0.970 177.045 176.117 -0.070 0.000 1.010 278 I CA -0.536 60.717 61.300 -0.078 0.000 1.098 278 I CB 1.580 39.515 38.000 -0.108 0.000 1.266 278 I HN 0.243 nan 8.210 nan 0.000 0.434 279 A N 5.241 128.014 122.820 -0.078 0.000 1.878 279 A HA 0.286 4.606 4.320 0.000 0.000 0.213 279 A C 1.342 178.892 177.584 -0.056 0.000 1.192 279 A CA 1.071 53.075 52.037 -0.055 0.000 0.619 279 A CB -0.560 18.413 19.000 -0.045 0.000 0.837 279 A HN 0.749 nan 8.150 nan 0.000 0.446 280 G N -1.339 107.412 108.800 -0.082 0.000 2.570 280 G HA2 0.366 4.326 3.960 0.000 0.000 0.276 280 G HA3 0.366 4.326 3.960 0.000 0.000 0.276 280 G C 0.280 175.146 174.900 -0.056 0.000 1.346 280 G CA -0.126 44.935 45.100 -0.064 0.000 1.034 280 G HN 0.174 nan 8.290 nan 0.000 0.512 281 E N -0.584 119.600 120.200 -0.027 0.000 2.481 281 E HA 0.053 4.403 4.350 0.000 0.000 0.198 281 E C -0.047 176.554 176.600 0.002 0.000 1.027 281 E CA 0.013 56.407 56.400 -0.010 0.000 0.900 281 E CB 0.198 29.901 29.700 0.005 0.000 0.993 281 E HN 0.445 nan 8.360 nan 0.000 0.482 282 N N 0.001 118.699 118.700 -0.002 0.000 2.400 282 N HA 0.169 4.909 4.740 0.000 0.000 0.288 282 N C 0.174 175.663 175.510 -0.034 0.000 1.024 282 N CA -0.383 52.693 53.050 0.042 0.000 0.894 282 N CB 1.532 40.129 38.487 0.183 0.000 1.173 282 N HN 0.037 nan 8.380 nan 0.000 0.487 283 C N 0.188 119.488 119.300 0.000 0.000 3.865 283 C HA 0.431 4.892 4.460 0.000 0.000 0.297 283 C C -0.330 174.657 174.990 -0.006 0.000 1.758 283 C CA -0.658 58.340 59.018 -0.033 0.000 1.778 283 C CB -1.158 26.560 27.740 -0.036 0.000 3.158 283 C HN 0.526 nan 8.230 nan 0.000 0.598 284 L N 1.695 122.900 121.223 -0.029 0.000 2.360 284 L HA 0.561 4.901 4.340 0.000 0.000 0.271 284 L C -0.737 176.025 176.870 -0.180 0.000 1.057 284 L CA -0.525 54.203 54.840 -0.187 0.000 0.803 284 L CB 1.417 43.245 42.059 -0.386 0.000 1.207 284 L HN 0.261 nan 8.230 nan 0.000 0.445 285 Y N 2.799 122.836 120.300 -0.438 0.000 2.322 285 Y HA 0.499 5.049 4.550 0.000 0.000 0.324 285 Y C -1.424 174.270 175.900 -0.343 0.000 1.027 285 Y CA -1.815 56.145 58.100 -0.234 0.000 1.179 285 Y CB 0.952 39.456 38.460 0.073 0.000 1.136 285 Y HN 0.217 nan 8.280 nan 0.000 0.449 286 F N 3.306 123.432 119.950 0.294 0.000 2.507 286 F HA 0.615 5.142 4.527 0.000 0.000 0.327 286 F C 0.159 175.996 175.800 0.062 0.000 1.068 286 F CA -1.055 56.913 58.000 -0.053 0.000 0.965 286 F CB 1.672 40.670 39.000 -0.003 0.000 1.192 286 F HN 0.362 nan 8.300 nan 0.000 0.476 287 E N 0.233 120.506 120.200 0.121 0.000 2.266 287 E HA 0.575 4.925 4.350 0.000 0.000 0.268 287 E C -0.786 175.899 176.600 0.142 0.000 0.879 287 E CA -0.610 55.903 56.400 0.189 0.000 0.762 287 E CB 2.686 32.513 29.700 0.212 0.000 1.199 287 E HN 0.763 nan 8.360 nan 0.000 0.422 288 T N -1.369 113.282 114.554 0.162 0.000 2.669 288 T HA 0.909 5.259 4.350 0.000 0.000 0.283 288 T C -0.025 174.745 174.700 0.118 0.000 1.019 288 T CA -0.681 61.503 62.100 0.139 0.000 1.039 288 T CB 2.027 71.022 68.868 0.213 0.000 1.374 288 T HN 0.638 nan 8.240 nan 0.000 0.523 289 G N -0.056 108.801 108.800 0.094 0.000 2.378 289 G HA2 0.366 4.326 3.960 0.000 0.000 0.302 289 G HA3 0.366 4.326 3.960 0.000 0.000 0.302 289 G C -1.557 173.370 174.900 0.045 0.000 1.669 289 G CA -1.022 44.137 45.100 0.098 0.000 0.920 289 G HN 0.830 nan 8.290 nan 0.000 0.697 290 Q N -0.059 119.770 119.800 0.049 0.000 2.300 290 Q HA 0.409 4.749 4.340 0.000 0.000 0.280 290 Q C 1.357 177.303 176.000 -0.090 0.000 1.033 290 Q CA 1.649 57.449 55.803 -0.005 0.000 0.903 290 Q CB 1.057 29.823 28.738 0.046 0.000 1.195 290 Q HN 1.976 nan 8.270 nan 0.000 0.386 291 G N 0.982 109.635 108.800 -0.245 0.000 2.278 291 G HA2 -0.334 3.626 3.960 0.000 0.000 0.210 291 G HA3 -0.334 3.626 3.960 0.000 0.000 0.210 291 G C 1.033 175.580 174.900 -0.587 0.000 1.000 291 G CA 0.311 44.989 45.100 -0.703 0.000 0.635 291 G HN 0.679 nan 8.290 nan 0.000 0.495 292 S N 1.251 116.805 115.700 -0.242 0.000 2.359 292 S HA 0.181 4.651 4.470 0.000 0.000 0.224 292 S C 2.625 177.156 174.600 -0.115 0.000 1.035 292 S CA 2.218 60.373 58.200 -0.076 0.000 1.018 292 S CB -0.710 62.528 63.200 0.063 0.000 0.876 292 S HN 1.783 nan 8.310 nan 0.000 0.448 293 A N 2.131 124.850 122.820 -0.168 0.000 1.877 293 A HA 0.046 4.366 4.320 0.000 0.000 0.216 293 A C 2.284 179.781 177.584 -0.144 0.000 1.186 293 A CA 1.677 53.618 52.037 -0.160 0.000 0.620 293 A CB -1.043 17.873 19.000 -0.140 0.000 0.822 293 A HN 0.529 nan 8.150 nan 0.000 0.443 294 L N 0.245 121.369 121.223 -0.165 0.000 2.042 294 L HA -0.128 4.212 4.340 0.000 0.000 0.210 294 L C 2.570 179.408 176.870 -0.053 0.000 1.076 294 L CA 2.708 57.481 54.840 -0.111 0.000 0.749 294 L CB -1.101 40.899 42.059 -0.098 0.000 0.893 294 L HN 0.393 nan 8.230 nan 0.000 0.432 295 S N -0.701 114.947 115.700 -0.087 0.000 2.383 295 S HA -0.140 4.330 4.470 0.000 0.000 0.229 295 S C 1.875 176.499 174.600 0.041 0.000 1.030 295 S CA 1.101 59.337 58.200 0.060 0.000 1.002 295 S CB -0.432 62.815 63.200 0.078 0.000 0.829 295 S HN 0.622 nan 8.310 nan 0.000 0.467 296 A N -0.245 122.573 122.820 -0.003 0.000 2.278 296 A HA 0.514 4.834 4.320 0.000 0.000 0.212 296 A C 1.511 179.053 177.584 -0.070 0.000 1.213 296 A CA 0.680 52.715 52.037 -0.005 0.000 0.840 296 A CB -1.183 17.813 19.000 -0.007 0.000 0.866 296 A HN 1.369 nan 8.150 nan 0.000 0.489 297 G N -1.721 107.023 108.800 -0.092 0.000 2.305 297 G HA2 0.010 3.970 3.960 0.000 0.000 0.287 297 G HA3 0.010 3.970 3.960 0.000 0.000 0.287 297 G C 0.572 175.275 174.900 -0.328 0.000 1.036 297 G CA 0.378 45.381 45.100 -0.162 0.000 0.887 297 G HN 1.650 nan 8.290 nan 0.000 0.505 298 A N -0.251 122.378 122.820 -0.318 0.000 2.605 298 A HA 0.454 4.774 4.320 0.000 0.000 0.292 298 A C 1.492 178.907 177.584 -0.282 0.000 1.055 298 A CA 0.735 52.521 52.037 -0.419 0.000 0.969 298 A CB 0.018 18.903 19.000 -0.192 0.000 1.236 298 A HN 0.698 nan 8.150 nan 0.000 0.534 299 N N -0.542 118.007 118.700 -0.251 0.000 2.299 299 N HA 0.004 4.744 4.740 0.000 0.000 0.187 299 N C 0.036 175.597 175.510 0.085 0.000 1.099 299 N CA -0.046 52.976 53.050 -0.047 0.000 0.867 299 N CB -0.541 37.913 38.487 -0.056 0.000 0.974 299 N HN 0.216 nan 8.380 nan 0.000 0.477 300 F N 1.316 121.247 119.950 -0.030 0.000 3.019 300 F HA -0.195 4.331 4.527 -0.000 0.000 0.259 300 F C 1.585 177.378 175.800 -0.013 0.000 0.976 300 F CA 0.907 58.894 58.000 -0.021 0.000 0.876 300 F CB -1.829 37.154 39.000 -0.028 0.000 0.784 300 F HN 0.407 nan 8.300 nan 0.000 0.786 301 G N -1.558 107.290 108.800 0.080 0.000 2.179 301 G HA2 -0.017 3.943 3.960 0.000 0.000 0.260 301 G HA3 -0.017 3.943 3.960 0.000 0.000 0.260 301 G C 0.379 175.314 174.900 0.058 0.000 0.977 301 G CA 0.009 45.147 45.100 0.064 0.000 0.641 301 G HN 1.505 nan 8.290 nan 0.000 0.533 302 A N 0.518 123.377 122.820 0.065 0.000 2.304 302 A HA 0.599 4.919 4.320 0.000 0.000 0.271 302 A C 0.667 178.263 177.584 0.020 0.000 1.091 302 A CA 0.310 52.371 52.037 0.040 0.000 0.812 302 A CB 0.392 19.417 19.000 0.041 0.000 1.056 302 A HN 0.704 nan 8.150 nan 0.000 0.489 303 D N 0.196 120.603 120.400 0.011 0.000 2.398 303 D HA 0.010 4.650 4.640 0.000 0.000 0.247 303 D C 0.726 177.021 176.300 -0.007 0.000 1.227 303 D CA 0.055 54.060 54.000 0.009 0.000 0.980 303 D CB 0.592 41.399 40.800 0.011 0.000 1.106 303 D HN 0.692 nan 8.370 nan 0.000 0.493 304 Q N -0.387 119.410 119.800 -0.004 0.000 2.331 304 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 304 Q C 1.796 177.778 176.000 -0.029 0.000 0.944 304 Q CA 0.538 56.324 55.803 -0.029 0.000 0.892 304 Q CB -0.095 28.630 28.738 -0.023 0.000 0.983 304 Q HN 0.329 nan 8.270 nan 0.000 0.482 305 V N 1.702 121.614 119.914 -0.004 0.000 2.283 305 V HA -0.211 3.909 4.120 0.000 0.000 0.243 305 V C 2.227 178.306 176.094 -0.024 0.000 1.039 305 V CA 2.223 64.525 62.300 0.004 0.000 1.016 305 V CB -0.923 30.918 31.823 0.030 0.000 0.650 305 V HN 0.443 nan 8.190 nan 0.000 0.449 306 T N 0.124 114.666 114.554 -0.020 0.000 2.720 306 T HA -0.216 4.134 4.350 0.000 0.000 0.268 306 T C 1.953 176.612 174.700 -0.069 0.000 1.037 306 T CA 1.620 63.701 62.100 -0.031 0.000 1.144 306 T CB -0.295 68.563 68.868 -0.017 0.000 0.864 306 T HN 0.170 nan 8.240 nan 0.000 0.444 307 M N 0.810 120.366 119.600 -0.075 0.000 2.175 307 M HA 0.011 4.491 4.480 0.000 0.000 0.264 307 M C 2.379 178.569 176.300 -0.183 0.000 1.063 307 M CA 1.318 56.555 55.300 -0.106 0.000 1.119 307 M CB -1.073 31.475 32.600 -0.087 0.000 1.377 307 M HN 0.215 nan 8.290 nan 0.000 0.415 308 E N 0.874 120.954 120.200 -0.200 0.000 2.051 308 E HA -0.108 4.242 4.350 0.000 0.000 0.192 308 E C 1.932 178.128 176.600 -0.674 0.000 0.991 308 E CA 1.988 58.184 56.400 -0.341 0.000 0.799 308 E CB -0.286 29.294 29.700 -0.200 0.000 0.748 308 E HN 0.369 nan 8.360 nan 0.000 0.449 309 A N 0.655 123.206 122.820 -0.449 0.000 1.986 309 A HA -0.234 4.086 4.320 0.000 0.000 0.220 309 A C 2.186 179.572 177.584 -0.330 0.000 1.171 309 A CA 1.837 53.636 52.037 -0.397 0.000 0.640 309 A CB -0.564 18.389 19.000 -0.080 0.000 0.811 309 A HN 0.256 nan 8.150 nan 0.000 0.451 310 R N -0.652 119.692 120.500 -0.259 0.000 2.148 310 R HA -0.052 4.288 4.340 0.000 0.000 0.223 310 R C 1.731 177.912 176.300 -0.198 0.000 1.088 310 R CA 0.926 56.920 56.100 -0.176 0.000 0.985 310 R CB -0.287 29.930 30.300 -0.137 0.000 0.880 310 R HN 0.468 nan 8.270 nan 0.000 0.451 311 N N 0.190 118.704 118.700 -0.310 0.000 2.149 311 N HA -0.182 4.558 4.740 0.000 0.000 0.188 311 N C 1.348 176.829 175.510 -0.048 0.000 1.019 311 N CA 1.416 54.321 53.050 -0.241 0.000 0.857 311 N CB -0.175 38.143 38.487 -0.282 0.000 0.997 311 N HN 0.265 nan 8.380 nan 0.000 0.426 312 Y N 0.020 120.307 120.300 -0.022 0.000 2.337 312 Y HA 0.165 4.715 4.550 0.000 0.000 0.293 312 Y C 2.557 178.459 175.900 0.003 0.000 1.123 312 Y CA 0.397 58.499 58.100 0.004 0.000 1.201 312 Y CB -1.142 37.320 38.460 0.003 0.000 1.011 312 Y HN -0.005 nan 8.280 nan 0.000 0.545 313 G N 0.188 109.049 108.800 0.102 0.000 2.408 313 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 313 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 313 G C 1.718 176.640 174.900 0.037 0.000 1.150 313 G CA 0.894 46.024 45.100 0.049 0.000 0.776 313 G HN 0.316 nan 8.290 nan 0.000 0.542 314 L N 1.575 122.798 121.223 0.001 0.000 1.976 314 L HA 0.136 4.476 4.340 0.000 0.000 0.209 314 L C 3.096 180.021 176.870 0.092 0.000 1.071 314 L CA 2.349 57.184 54.840 -0.008 0.000 0.746 314 L CB -1.066 40.934 42.059 -0.099 0.000 0.890 314 L HN 0.233 nan 8.230 nan 0.000 0.432 315 A N -0.443 122.411 122.820 0.056 0.000 1.917 315 A HA -0.294 4.026 4.320 0.000 0.000 0.219 315 A C 2.430 180.227 177.584 0.356 0.000 1.182 315 A CA 2.002 54.151 52.037 0.185 0.000 0.633 315 A CB -0.703 18.472 19.000 0.292 0.000 0.819 315 A HN 0.511 nan 8.150 nan 0.000 0.448 316 R N -0.384 120.247 120.500 0.218 0.000 2.127 316 R HA -0.203 4.137 4.340 0.000 0.000 0.238 316 R C 1.886 178.255 176.300 0.115 0.000 1.134 316 R CA 2.220 58.413 56.100 0.154 0.000 0.975 316 R CB -1.122 29.233 30.300 0.091 0.000 0.865 316 R HN 0.759 nan 8.270 nan 0.000 0.447 317 H N -1.503 117.549 119.070 -0.030 0.000 2.489 317 H HA -0.137 4.419 4.556 0.000 0.000 0.295 317 H C 0.440 175.573 175.328 -0.324 0.000 1.082 317 H CA 2.008 57.910 56.048 -0.244 0.000 1.295 317 H CB 0.013 29.502 29.762 -0.455 0.000 1.380 317 H HN 0.396 nan 8.280 nan 0.000 0.548 318 Y N -0.609 119.814 120.300 0.205 0.000 2.507 318 Y HA 0.131 4.681 4.550 -0.000 0.000 0.254 318 Y C 0.434 176.423 175.900 0.148 0.000 1.171 318 Y CA 0.060 58.285 58.100 0.209 0.000 1.238 318 Y CB 0.399 39.106 38.460 0.411 0.000 1.148 318 Y HN 0.116 nan 8.280 nan 0.000 0.525 319 D N 1.577 122.100 120.400 0.206 0.000 2.802 319 D HA -0.150 4.490 4.640 0.000 0.000 0.229 319 D C -2.625 173.759 176.300 0.139 0.000 1.203 319 D CA -0.026 54.054 54.000 0.133 0.000 0.712 319 D CB 0.039 40.877 40.800 0.063 0.000 0.973 319 D HN 0.162 nan 8.370 nan 0.000 0.407 320 P HA 0.028 nan 4.420 nan 0.000 0.274 320 P C 0.864 178.208 177.300 0.074 0.000 1.231 320 P CA -0.542 62.580 63.100 0.037 0.000 0.790 320 P CB 0.478 32.150 31.700 -0.046 0.000 0.951 321 F N 3.038 122.933 119.950 -0.092 0.000 2.146 321 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 321 F C 0.937 176.663 175.800 -0.123 0.000 1.096 321 F CA 1.173 59.110 58.000 -0.106 0.000 1.275 321 F CB -0.051 38.863 39.000 -0.142 0.000 1.008 321 F HN 0.257 nan 8.300 nan 0.000 0.480 322 I N -1.874 118.533 120.570 -0.272 0.000 2.827 322 I HA 0.593 4.763 4.170 0.000 0.000 0.298 322 I C -1.621 174.538 176.117 0.069 0.000 1.235 322 I CA -1.168 59.955 61.300 -0.295 0.000 1.021 322 I CB 2.219 39.778 38.000 -0.736 0.000 1.259 322 I HN -0.366 nan 8.210 nan 0.000 0.427 323 V N 3.895 123.939 119.914 0.218 0.000 2.760 323 V HA 0.556 4.676 4.120 0.000 0.000 0.309 323 V C -0.899 175.373 176.094 0.297 0.000 1.077 323 V CA -0.455 62.045 62.300 0.334 0.000 0.910 323 V CB 2.022 33.994 31.823 0.248 0.000 1.008 323 V HN 0.993 nan 8.190 nan 0.000 0.424 324 N N 0.922 119.831 118.700 0.348 0.000 2.242 324 N HA 0.349 5.089 4.740 0.000 0.000 0.292 324 N C -0.820 174.790 175.510 0.167 0.000 1.125 324 N CA -0.427 52.700 53.050 0.128 0.000 0.783 324 N CB 2.418 40.863 38.487 -0.069 0.000 1.558 324 N HN 0.513 nan 8.380 nan 0.000 0.472 325 T N -0.065 114.561 114.554 0.120 0.000 2.899 325 T HA 0.267 4.617 4.350 0.000 0.000 0.295 325 T C -0.303 174.463 174.700 0.110 0.000 1.033 325 T CA -0.346 61.846 62.100 0.153 0.000 1.084 325 T CB 0.294 69.272 68.868 0.184 0.000 0.979 325 T HN 0.324 nan 8.240 nan 0.000 0.532 326 V N 6.919 126.893 119.914 0.099 0.000 2.240 326 V HA 0.241 4.361 4.120 0.000 0.000 0.265 326 V C 1.385 177.593 176.094 0.190 0.000 1.073 326 V CA -0.402 61.957 62.300 0.099 0.000 0.857 326 V CB 0.334 32.090 31.823 -0.112 0.000 1.114 326 V HN 0.857 nan 8.190 nan 0.000 0.469 327 V N 4.255 124.284 119.914 0.192 0.000 2.343 327 V HA -0.051 4.069 4.120 0.000 0.000 0.247 327 V C 1.782 178.000 176.094 0.207 0.000 1.051 327 V CA 2.624 65.034 62.300 0.182 0.000 1.036 327 V CB 0.064 31.981 31.823 0.156 0.000 0.654 327 V HN 0.839 nan 8.190 nan 0.000 0.451 328 G N -2.224 106.725 108.800 0.249 0.000 4.222 328 G HA2 0.096 4.056 3.960 0.000 0.000 0.301 328 G HA3 0.096 4.056 3.960 0.000 0.000 0.301 328 G C 0.609 175.668 174.900 0.264 0.000 1.171 328 G CA 0.013 45.258 45.100 0.242 0.000 0.937 328 G HN 0.471 nan 8.290 nan 0.000 0.557 329 F N 0.424 120.436 119.950 0.102 0.000 2.325 329 F HA 0.181 4.708 4.527 -0.000 0.000 0.299 329 F C 1.956 177.780 175.800 0.040 0.000 1.090 329 F CA 1.087 59.087 58.000 -0.000 0.000 1.392 329 F CB 0.278 39.227 39.000 -0.085 0.000 1.053 329 F HN 0.173 nan 8.300 nan 0.000 0.521 330 I N -0.849 119.822 120.570 0.168 0.000 2.594 330 I HA 0.279 4.449 4.170 0.000 0.000 0.237 330 I C 1.161 177.367 176.117 0.149 0.000 1.071 330 I CA 0.753 62.153 61.300 0.167 0.000 1.427 330 I CB -0.621 37.589 38.000 0.350 0.000 1.218 330 I HN 0.122 nan 8.210 nan 0.000 0.444 331 G N -0.186 108.667 108.800 0.087 0.000 2.313 331 G HA2 0.128 4.088 3.960 0.000 0.000 0.296 331 G HA3 0.128 4.088 3.960 0.000 0.000 0.296 331 G C -2.597 172.180 174.900 -0.205 0.000 1.356 331 G CA -0.370 44.590 45.100 -0.233 0.000 0.833 331 G HN -0.165 nan 8.290 nan 0.000 0.552 332 P HA -0.053 nan 4.420 nan 0.000 0.225 332 P C 1.438 178.701 177.300 -0.062 0.000 1.148 332 P CA 1.475 64.517 63.100 -0.096 0.000 0.779 332 P CB 0.129 31.800 31.700 -0.047 0.000 0.780 333 E N -0.154 119.902 120.200 -0.240 0.000 2.265 333 E HA -0.191 4.159 4.350 0.000 0.000 0.196 333 E C 1.209 177.556 176.600 -0.422 0.000 0.996 333 E CA 1.257 57.424 56.400 -0.389 0.000 0.832 333 E CB -0.944 28.399 29.700 -0.594 0.000 0.756 333 E HN 0.405 nan 8.360 nan 0.000 0.491 334 Y N 0.246 120.574 120.300 0.045 0.000 2.607 334 Y HA 0.361 4.911 4.550 -0.000 0.000 0.276 334 Y C 1.107 177.048 175.900 0.067 0.000 1.117 334 Y CA -0.358 57.774 58.100 0.053 0.000 1.273 334 Y CB 0.892 39.387 38.460 0.058 0.000 1.282 334 Y HN -0.182 nan 8.280 nan 0.000 0.514 335 L N -0.266 121.076 121.223 0.198 0.000 2.446 335 L HA 0.219 4.559 4.340 0.000 0.000 0.268 335 L C -0.122 176.829 176.870 0.135 0.000 0.975 335 L CA -0.630 54.305 54.840 0.158 0.000 0.848 335 L CB 1.542 43.690 42.059 0.148 0.000 1.225 335 L HN 0.161 nan 8.230 nan 0.000 0.410 336 Y N 3.947 124.252 120.300 0.009 0.000 2.243 336 Y HA -0.026 4.524 4.550 0.000 0.000 0.293 336 Y C 0.820 176.711 175.900 -0.015 0.000 1.124 336 Y CA 1.019 59.106 58.100 -0.021 0.000 1.159 336 Y CB 0.557 39.006 38.460 -0.019 0.000 1.008 336 Y HN 0.828 nan 8.280 nan 0.000 0.527 337 N N -1.708 116.878 118.700 -0.189 0.000 3.316 337 N HA 0.137 4.877 4.740 0.000 0.000 0.300 337 N C -0.209 175.226 175.510 -0.125 0.000 1.567 337 N CA -0.055 52.808 53.050 -0.313 0.000 0.821 337 N CB 0.062 38.308 38.487 -0.402 0.000 1.748 337 N HN -0.153 nan 8.380 nan 0.000 0.603 338 D N 0.046 120.366 120.400 -0.132 0.000 2.103 338 D HA -0.186 4.454 4.640 0.000 0.000 0.190 338 D C 1.651 177.934 176.300 -0.029 0.000 0.997 338 D CA 1.875 55.826 54.000 -0.082 0.000 0.833 338 D CB -0.097 40.649 40.800 -0.090 0.000 0.961 338 D HN 0.580 nan 8.370 nan 0.000 0.447 339 R N 0.355 120.844 120.500 -0.018 0.000 2.113 339 R HA -0.224 4.116 4.340 0.000 0.000 0.244 339 R C 2.169 178.488 176.300 0.032 0.000 1.142 339 R CA 1.778 57.885 56.100 0.012 0.000 0.953 339 R CB -0.122 30.193 30.300 0.024 0.000 0.860 339 R HN 0.320 nan 8.270 nan 0.000 0.438 340 Q N -0.255 119.573 119.800 0.046 0.000 2.123 340 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 340 Q C 2.208 178.250 176.000 0.071 0.000 0.966 340 Q CA 1.412 57.256 55.803 0.069 0.000 0.845 340 Q CB 0.037 28.836 28.738 0.101 0.000 0.907 340 Q HN 0.444 nan 8.270 nan 0.000 0.439 341 I N 0.307 120.912 120.570 0.059 0.000 2.315 341 I HA -0.254 3.916 4.170 0.000 0.000 0.248 341 I C 2.067 178.228 176.117 0.073 0.000 1.117 341 I CA 0.944 62.290 61.300 0.076 0.000 1.404 341 I CB -0.150 37.894 38.000 0.074 0.000 1.071 341 I HN 0.185 nan 8.210 nan 0.000 0.419 342 I N 0.400 121.001 120.570 0.051 0.000 2.113 342 I HA -0.321 3.849 4.170 0.000 0.000 0.238 342 I C 2.783 178.936 176.117 0.060 0.000 1.070 342 I CA 1.255 62.584 61.300 0.048 0.000 1.332 342 I CB -0.366 37.651 38.000 0.028 0.000 1.044 342 I HN 0.156 nan 8.210 nan 0.000 0.402 343 R N 1.598 122.131 120.500 0.055 0.000 2.112 343 R HA -0.229 4.111 4.340 0.000 0.000 0.242 343 R C 2.166 178.514 176.300 0.081 0.000 1.137 343 R CA 2.242 58.377 56.100 0.059 0.000 0.944 343 R CB -0.932 29.397 30.300 0.050 0.000 0.857 343 R HN 0.414 nan 8.270 nan 0.000 0.435 344 A N -0.617 122.258 122.820 0.090 0.000 1.902 344 A HA -0.040 4.280 4.320 0.000 0.000 0.217 344 A C 2.444 180.109 177.584 0.134 0.000 1.181 344 A CA 1.791 53.895 52.037 0.111 0.000 0.623 344 A CB -1.461 17.607 19.000 0.115 0.000 0.818 344 A HN 0.566 nan 8.150 nan 0.000 0.443 345 G N -0.174 108.699 108.800 0.123 0.000 2.440 345 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 345 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 345 G C 1.545 176.539 174.900 0.155 0.000 1.154 345 G CA 1.112 46.289 45.100 0.129 0.000 0.767 345 G HN 0.450 nan 8.290 nan 0.000 0.552 346 L N -0.139 121.167 121.223 0.140 0.000 2.056 346 L HA 0.005 4.345 4.340 0.000 0.000 0.207 346 L C 2.850 179.854 176.870 0.223 0.000 1.078 346 L CA 1.110 56.053 54.840 0.171 0.000 0.749 346 L CB -0.494 41.632 42.059 0.111 0.000 0.901 346 L HN 0.259 nan 8.230 nan 0.000 0.433 347 E N 0.360 120.668 120.200 0.180 0.000 2.023 347 E HA -0.236 4.114 4.350 0.000 0.000 0.196 347 E C 1.832 178.610 176.600 0.296 0.000 1.003 347 E CA 1.636 58.163 56.400 0.213 0.000 0.809 347 E CB -0.078 29.713 29.700 0.153 0.000 0.755 347 E HN 0.420 nan 8.360 nan 0.000 0.449 348 D N -0.463 120.101 120.400 0.274 0.000 2.104 348 D HA -0.185 4.455 4.640 0.000 0.000 0.194 348 D C 1.899 178.336 176.300 0.229 0.000 0.994 348 D CA 1.431 55.636 54.000 0.342 0.000 0.830 348 D CB -0.448 40.531 40.800 0.298 0.000 0.959 348 D HN 0.244 nan 8.370 nan 0.000 0.452 349 H N -0.502 118.633 119.070 0.108 0.000 2.357 349 H HA -0.110 4.446 4.556 0.000 0.000 0.301 349 H C 1.924 177.282 175.328 0.050 0.000 1.082 349 H CA 1.483 57.546 56.048 0.025 0.000 1.342 349 H CB -0.566 29.223 29.762 0.045 0.000 1.389 349 H HN 0.138 nan 8.280 nan 0.000 0.511 350 F N 0.451 120.366 119.950 -0.059 0.000 2.134 350 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 350 F C 2.173 177.928 175.800 -0.076 0.000 1.097 350 F CA 1.714 59.658 58.000 -0.093 0.000 1.264 350 F CB -0.263 38.760 39.000 0.037 0.000 1.001 350 F HN 0.194 nan 8.300 nan 0.000 0.479 351 M N -0.105 119.550 119.600 0.092 0.000 2.175 351 M HA -0.055 4.425 4.480 0.000 0.000 0.264 351 M C 2.470 178.731 176.300 -0.065 0.000 1.063 351 M CA 1.462 56.822 55.300 0.100 0.000 1.119 351 M CB -1.100 31.753 32.600 0.422 0.000 1.377 351 M HN 0.348 nan 8.290 nan 0.000 0.415 352 G N 0.571 109.134 108.800 -0.394 0.000 2.404 352 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 352 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 352 G C 1.692 176.358 174.900 -0.390 0.000 1.174 352 G CA 0.584 45.277 45.100 -0.678 0.000 0.780 352 G HN 0.212 nan 8.290 nan 0.000 0.537 353 K N -0.019 120.116 120.400 -0.441 0.000 2.057 353 K HA 0.022 4.342 4.320 0.000 0.000 0.207 353 K C 2.368 178.774 176.600 -0.324 0.000 1.049 353 K CA 0.546 56.607 56.287 -0.377 0.000 0.931 353 K CB -0.726 31.497 32.500 -0.460 0.000 0.714 353 K HN 0.336 nan 8.250 nan 0.000 0.440 354 L N 1.392 122.352 121.223 -0.438 0.000 2.141 354 L HA -0.059 4.281 4.340 0.000 0.000 0.209 354 L C 1.690 178.461 176.870 -0.166 0.000 1.094 354 L CA 1.660 56.288 54.840 -0.354 0.000 0.763 354 L CB -0.534 41.212 42.059 -0.521 0.000 0.908 354 L HN -0.021 nan 8.230 nan 0.000 0.437 355 S N -0.071 115.556 115.700 -0.121 0.000 2.561 355 S HA 0.218 4.688 4.470 0.000 0.000 0.225 355 S C 1.305 175.882 174.600 -0.040 0.000 0.977 355 S CA 0.627 58.808 58.200 -0.032 0.000 0.926 355 S CB -0.441 62.798 63.200 0.064 0.000 0.769 355 S HN 0.765 nan 8.310 nan 0.000 0.533 356 G N 2.013 110.764 108.800 -0.082 0.000 2.171 356 G HA2 -0.234 3.726 3.960 0.000 0.000 0.238 356 G HA3 -0.234 3.726 3.960 0.000 0.000 0.238 356 G C -0.014 174.862 174.900 -0.041 0.000 1.039 356 G CA 0.324 45.389 45.100 -0.058 0.000 0.759 356 G HN 0.648 nan 8.290 nan 0.000 0.501 357 I N -2.969 117.559 120.570 -0.069 0.000 2.863 357 I HA 0.836 5.006 4.170 0.000 0.000 0.311 357 I C 0.678 176.750 176.117 -0.076 0.000 1.026 357 I CA -1.053 60.221 61.300 -0.043 0.000 1.077 357 I CB 2.125 40.121 38.000 -0.006 0.000 1.262 357 I HN 0.028 nan 8.210 nan 0.000 0.461 358 S N 3.620 119.292 115.700 -0.048 0.000 3.919 358 S HA 0.310 4.780 4.470 0.000 0.000 0.245 358 S C -0.180 174.407 174.600 -0.023 0.000 1.344 358 S CA -0.554 57.604 58.200 -0.070 0.000 0.896 358 S CB -0.776 62.335 63.200 -0.148 0.000 1.557 358 S HN 0.494 nan 8.310 nan 0.000 0.468 359 M N 4.603 124.176 119.600 -0.045 0.000 2.108 359 M HA 0.607 5.087 4.480 0.000 0.000 0.354 359 M C 0.298 176.600 176.300 0.004 0.000 1.229 359 M CA -0.087 55.180 55.300 -0.054 0.000 1.081 359 M CB 0.726 33.208 32.600 -0.196 0.000 1.606 359 M HN 0.500 nan 8.290 nan 0.000 0.467 360 G N 2.477 111.170 108.800 -0.178 0.000 3.108 360 G HA2 0.729 4.689 3.960 0.000 0.000 0.268 360 G HA3 0.729 4.689 3.960 0.000 0.000 0.268 360 G C -1.769 172.899 174.900 -0.387 0.000 1.361 360 G CA -0.606 44.163 45.100 -0.552 0.000 1.047 360 G HN 0.815 nan 8.290 nan 0.000 0.540 361 C N 0.273 119.325 119.300 -0.412 0.000 2.642 361 C HA 0.567 5.027 4.460 0.000 0.000 0.344 361 C C -1.193 173.722 174.990 -0.126 0.000 1.110 361 C CA -0.903 58.016 59.018 -0.165 0.000 1.298 361 C CB 1.072 28.777 27.740 -0.058 0.000 1.827 361 C HN 0.715 nan 8.230 nan 0.000 0.467 362 D N 4.544 124.936 120.400 -0.014 0.000 2.402 362 D HA 0.226 4.866 4.640 0.000 0.000 0.235 362 D C 0.139 176.519 176.300 0.133 0.000 1.226 362 D CA -0.060 53.992 54.000 0.086 0.000 0.918 362 D CB 0.016 40.913 40.800 0.161 0.000 1.043 362 D HN 0.676 nan 8.370 nan 0.000 0.506 363 C N 5.154 124.518 119.300 0.106 0.000 2.520 363 C HA 0.428 4.888 4.460 0.000 0.000 0.369 363 C C 0.903 175.996 174.990 0.171 0.000 1.244 363 C CA -1.053 58.042 59.018 0.129 0.000 1.677 363 C CB -2.110 25.687 27.740 0.096 0.000 2.324 363 C HN 0.713 nan 8.230 nan 0.000 0.557 364 C N 3.583 123.028 119.300 0.242 0.000 3.291 364 C HA 1.002 5.462 4.460 0.000 0.000 0.316 364 C C -0.974 174.237 174.990 0.369 0.000 1.391 364 C CA -1.044 58.140 59.018 0.278 0.000 1.394 364 C CB 0.958 28.974 27.740 0.459 0.000 1.744 364 C HN 0.893 nan 8.230 nan 0.000 0.461 365 Y N -0.879 119.524 120.300 0.171 0.000 2.705 365 Y HA 0.867 5.417 4.550 0.000 0.000 0.332 365 Y C -0.212 175.779 175.900 0.150 0.000 1.221 365 Y CA -0.246 57.930 58.100 0.126 0.000 1.059 365 Y CB 0.796 39.283 38.460 0.045 0.000 1.298 365 Y HN 1.043 nan 8.280 nan 0.000 0.459 366 T N -2.157 112.501 114.554 0.172 0.000 2.940 366 T HA 0.379 4.729 4.350 0.000 0.000 0.288 366 T C -0.167 174.677 174.700 0.240 0.000 1.045 366 T CA -0.948 61.230 62.100 0.130 0.000 1.018 366 T CB 1.522 70.539 68.868 0.248 0.000 1.151 366 T HN 0.716 nan 8.240 nan 0.000 0.529 367 N N 0.505 119.332 118.700 0.212 0.000 2.463 367 N HA -0.068 4.672 4.740 0.000 0.000 0.181 367 N C 1.391 177.034 175.510 0.221 0.000 1.078 367 N CA 0.596 53.760 53.050 0.189 0.000 0.902 367 N CB -0.272 38.270 38.487 0.093 0.000 0.970 367 N HN 0.779 nan 8.380 nan 0.000 0.451 368 H N -0.680 118.408 119.070 0.031 0.000 2.553 368 H HA 0.398 4.954 4.556 -0.000 0.000 0.265 368 H C 0.454 175.803 175.328 0.035 0.000 0.964 368 H CA -0.385 55.678 56.048 0.025 0.000 1.156 368 H CB -0.320 29.447 29.762 0.009 0.000 1.411 368 H HN -0.058 nan 8.280 nan 0.000 0.558 369 A N 0.959 123.735 122.820 -0.074 0.000 2.293 369 A HA 0.193 4.513 4.320 0.000 0.000 0.302 369 A C -0.132 177.388 177.584 -0.107 0.000 1.119 369 A CA -0.330 51.635 52.037 -0.121 0.000 0.823 369 A CB 0.459 19.404 19.000 -0.093 0.000 1.097 369 A HN 0.214 nan 8.150 nan 0.000 0.491 370 D N 0.892 121.122 120.400 -0.283 0.000 2.671 370 D HA 0.470 5.110 4.640 0.000 0.000 0.228 370 D C -0.054 176.083 176.300 -0.271 0.000 1.102 370 D CA 0.937 54.737 54.000 -0.332 0.000 1.044 370 D CB -0.548 39.840 40.800 -0.685 0.000 1.113 370 D HN 0.727 nan 8.370 nan 0.000 0.480 371 A N 2.024 124.727 122.820 -0.195 0.000 2.606 371 A HA 0.673 4.993 4.320 0.000 0.000 0.293 371 A C -1.092 176.213 177.584 -0.465 0.000 1.082 371 A CA -0.827 51.027 52.037 -0.305 0.000 0.685 371 A CB 1.685 20.532 19.000 -0.256 0.000 1.284 371 A HN 0.374 nan 8.150 nan 0.000 0.408 372 D N -0.935 119.051 120.400 -0.690 0.000 2.812 372 D HA 0.417 5.057 4.640 0.000 0.000 0.318 372 D C 0.535 176.356 176.300 -0.799 0.000 1.234 372 D CA -0.412 53.164 54.000 -0.707 0.000 0.989 372 D CB 0.440 41.080 40.800 -0.265 0.000 1.442 372 D HN 0.236 nan 8.370 nan 0.000 0.537 373 Q N -0.575 119.044 119.800 -0.303 0.000 2.167 373 Q HA 0.011 4.351 4.340 0.000 0.000 0.202 373 Q C 1.199 177.141 176.000 -0.096 0.000 0.970 373 Q CA 1.570 57.330 55.803 -0.072 0.000 0.855 373 Q CB -0.402 28.368 28.738 0.053 0.000 0.911 373 Q HN 0.427 nan 8.270 nan 0.000 0.438 374 N N 0.084 118.712 118.700 -0.120 0.000 2.192 374 N HA -0.178 4.562 4.740 0.000 0.000 0.188 374 N C 1.512 176.963 175.510 -0.099 0.000 1.013 374 N CA 1.159 54.154 53.050 -0.092 0.000 0.863 374 N CB -0.369 38.067 38.487 -0.085 0.000 0.990 374 N HN 0.311 nan 8.380 nan 0.000 0.430 375 L N 1.510 122.633 121.223 -0.167 0.000 2.017 375 L HA -0.078 4.263 4.340 0.000 0.000 0.208 375 L C 1.529 178.366 176.870 -0.055 0.000 1.073 375 L CA 1.772 56.531 54.840 -0.135 0.000 0.745 375 L CB -0.907 41.021 42.059 -0.218 0.000 0.894 375 L HN 0.004 nan 8.230 nan 0.000 0.432 376 N N 0.219 118.905 118.700 -0.024 0.000 2.166 376 N HA -0.182 4.558 4.740 0.000 0.000 0.186 376 N C 1.745 177.277 175.510 0.037 0.000 1.019 376 N CA 1.710 54.800 53.050 0.067 0.000 0.856 376 N CB -0.181 38.396 38.487 0.149 0.000 0.993 376 N HN 0.604 nan 8.380 nan 0.000 0.426 377 E N 0.167 120.373 120.200 0.010 0.000 2.107 377 E HA -0.040 4.310 4.350 0.000 0.000 0.191 377 E C 1.380 177.977 176.600 -0.005 0.000 0.982 377 E CA 0.499 56.901 56.400 0.004 0.000 0.809 377 E CB -0.038 29.658 29.700 -0.005 0.000 0.756 377 E HN 0.317 nan 8.360 nan 0.000 0.459 378 N N 1.184 119.875 118.700 -0.014 0.000 2.036 378 N HA -0.178 4.562 4.740 0.000 0.000 0.195 378 N C 1.857 177.366 175.510 -0.002 0.000 1.037 378 N CA 0.909 53.952 53.050 -0.012 0.000 0.855 378 N CB -0.448 38.027 38.487 -0.020 0.000 1.033 378 N HN 0.095 nan 8.380 nan 0.000 0.423 379 L N 1.664 122.892 121.223 0.008 0.000 2.027 379 L HA -0.008 4.332 4.340 0.000 0.000 0.206 379 L C 2.293 179.174 176.870 0.018 0.000 1.074 379 L CA 1.423 56.275 54.840 0.020 0.000 0.745 379 L CB -0.841 41.241 42.059 0.038 0.000 0.898 379 L HN 0.276 nan 8.230 nan 0.000 0.433 380 M N -1.519 118.097 119.600 0.027 0.000 2.149 380 M HA -0.224 4.256 4.480 0.000 0.000 0.261 380 M C 2.113 178.408 176.300 -0.008 0.000 1.064 380 M CA 2.189 57.511 55.300 0.037 0.000 1.102 380 M CB -0.749 31.889 32.600 0.063 0.000 1.369 380 M HN 0.301 nan 8.290 nan 0.000 0.408 381 I N 0.841 121.395 120.570 -0.026 0.000 2.233 381 I HA -0.239 3.931 4.170 0.000 0.000 0.243 381 I C 2.491 178.581 176.117 -0.045 0.000 1.093 381 I CA 1.001 62.267 61.300 -0.057 0.000 1.380 381 I CB -0.431 37.543 38.000 -0.044 0.000 1.067 381 I HN 0.345 nan 8.210 nan 0.000 0.413 382 L N 0.307 121.519 121.223 -0.019 0.000 2.012 382 L HA -0.252 4.088 4.340 0.000 0.000 0.210 382 L C 2.540 179.400 176.870 -0.017 0.000 1.073 382 L CA 1.507 56.344 54.840 -0.005 0.000 0.748 382 L CB -0.512 41.553 42.059 0.010 0.000 0.891 382 L HN 0.269 nan 8.230 nan 0.000 0.431 383 L N -0.799 120.402 121.223 -0.036 0.000 2.141 383 L HA -0.163 4.177 4.340 0.000 0.000 0.209 383 L C 2.808 179.623 176.870 -0.092 0.000 1.094 383 L CA 0.915 55.689 54.840 -0.109 0.000 0.763 383 L CB -0.571 41.414 42.059 -0.124 0.000 0.908 383 L HN 0.238 nan 8.230 nan 0.000 0.437 384 A N 0.107 122.902 122.820 -0.042 0.000 1.902 384 A HA -0.237 4.083 4.320 0.000 0.000 0.217 384 A C 2.445 180.006 177.584 -0.038 0.000 1.181 384 A CA 2.244 54.243 52.037 -0.064 0.000 0.623 384 A CB -1.049 17.751 19.000 -0.334 0.000 0.818 384 A HN 0.507 nan 8.150 nan 0.000 0.443 385 T N -2.252 112.280 114.554 -0.037 0.000 2.881 385 T HA 0.064 4.414 4.350 0.000 0.000 0.270 385 T C 1.663 176.383 174.700 0.034 0.000 1.068 385 T CA 1.570 63.670 62.100 0.000 0.000 1.131 385 T CB -0.444 68.432 68.868 0.013 0.000 0.871 385 T HN 0.599 nan 8.240 nan 0.000 0.479 386 A N 0.711 123.553 122.820 0.036 0.000 2.238 386 A HA 0.560 4.880 4.320 0.000 0.000 0.208 386 A C 1.997 179.683 177.584 0.169 0.000 1.177 386 A CA 0.638 52.739 52.037 0.107 0.000 0.804 386 A CB -1.094 17.990 19.000 0.139 0.000 0.823 386 A HN 1.507 nan 8.150 nan 0.000 0.482 387 G N -1.636 107.222 108.800 0.097 0.000 2.137 387 G HA2 -0.260 3.700 3.960 0.000 0.000 0.237 387 G HA3 -0.260 3.700 3.960 0.000 0.000 0.237 387 G C 0.383 175.384 174.900 0.169 0.000 1.002 387 G CA 0.051 45.236 45.100 0.142 0.000 0.702 387 G HN 1.032 nan 8.290 nan 0.000 0.515 388 C N 0.588 119.863 119.300 -0.042 0.000 2.211 388 C HA 0.076 4.536 4.460 0.000 0.000 0.393 388 C C 2.068 177.088 174.990 0.050 0.000 1.531 388 C CA 0.801 59.743 59.018 -0.127 0.000 1.465 388 C CB -0.694 26.914 27.740 -0.219 0.000 2.534 388 C HN 0.580 nan 8.230 nan 0.000 0.592 389 N N 2.416 121.140 118.700 0.041 0.000 2.244 389 N HA 0.062 4.802 4.740 0.000 0.000 0.183 389 N C -0.329 175.142 175.510 -0.065 0.000 1.016 389 N CA 1.745 54.810 53.050 0.026 0.000 0.866 389 N CB -0.085 38.447 38.487 0.075 0.000 0.980 389 N HN 0.923 nan 8.380 nan 0.000 0.430 390 Y N -2.066 118.022 120.300 -0.354 0.000 2.662 390 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 390 Y C -0.969 174.741 175.900 -0.317 0.000 1.185 390 Y CA -1.959 55.833 58.100 -0.512 0.000 1.074 390 Y CB 0.372 38.597 38.460 -0.391 0.000 1.330 390 Y HN -0.109 nan 8.280 nan 0.000 0.458 391 I N -0.195 120.226 120.570 -0.250 0.000 3.522 391 I HA 0.695 4.865 4.170 0.000 0.000 0.292 391 I C -0.522 175.632 176.117 0.062 0.000 1.147 391 I CA -1.565 59.684 61.300 -0.085 0.000 1.032 391 I CB 1.791 39.838 38.000 0.077 0.000 1.337 391 I HN 0.533 nan 8.210 nan 0.000 0.496 392 M N 1.159 120.806 119.600 0.079 0.000 2.371 392 M HA 0.597 5.077 4.480 0.000 0.000 0.301 392 M C 0.052 176.399 176.300 0.078 0.000 1.173 392 M CA -0.475 54.886 55.300 0.102 0.000 1.020 392 M CB 0.726 33.387 32.600 0.101 0.000 1.490 392 M HN 0.841 nan 8.290 nan 0.000 0.485 393 G N 1.406 110.250 108.800 0.074 0.000 2.732 393 G HA2 0.718 4.678 3.960 0.000 0.000 0.295 393 G HA3 0.718 4.678 3.960 0.000 0.000 0.295 393 G C -1.168 173.528 174.900 -0.341 0.000 1.456 393 G CA -0.573 44.514 45.100 -0.022 0.000 1.050 393 G HN 0.571 nan 8.290 nan 0.000 0.525 394 M N 1.583 120.727 119.600 -0.762 0.000 2.658 394 M HA 0.380 4.860 4.480 0.000 0.000 0.295 394 M C -2.722 172.872 176.300 -1.177 0.000 1.248 394 M CA -2.020 52.753 55.300 -0.879 0.000 0.843 394 M CB 3.177 35.552 32.600 -0.375 0.000 1.749 394 M HN 0.142 nan 8.290 nan 0.000 0.464 395 P HA 0.119 nan 4.420 nan 0.000 0.260 395 P C 0.059 177.217 177.300 -0.237 0.000 1.207 395 P CA 0.461 63.352 63.100 -0.348 0.000 0.780 395 P CB -0.013 31.674 31.700 -0.021 0.000 0.789 396 L N 2.180 123.295 121.223 -0.179 0.000 4.739 396 L HA -0.359 3.981 4.340 0.000 0.000 0.437 396 L C 1.342 178.110 176.870 -0.169 0.000 1.117 396 L CA 0.926 55.685 54.840 -0.135 0.000 0.970 396 L CB -2.497 39.506 42.059 -0.093 0.000 1.965 396 L HN 0.761 nan 8.230 nan 0.000 0.872 397 G N -0.715 107.932 108.800 -0.256 0.000 2.157 397 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 397 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 397 G C -0.058 174.673 174.900 -0.281 0.000 0.979 397 G CA 0.333 45.277 45.100 -0.261 0.000 0.650 397 G HN 0.510 nan 8.290 nan 0.000 0.529 398 D N 1.144 121.411 120.400 -0.222 0.000 2.396 398 D HA 0.413 5.053 4.640 0.000 0.000 0.225 398 D C -0.579 175.627 176.300 -0.157 0.000 1.121 398 D CA -0.509 53.380 54.000 -0.184 0.000 0.853 398 D CB 0.667 41.399 40.800 -0.114 0.000 1.043 398 D HN 0.100 nan 8.370 nan 0.000 0.500 399 D N 4.032 124.328 120.400 -0.173 0.000 2.339 399 D HA 0.028 4.668 4.640 0.000 0.000 0.241 399 D C 1.633 177.932 176.300 -0.001 0.000 1.183 399 D CA -0.427 53.541 54.000 -0.052 0.000 0.859 399 D CB 0.722 41.555 40.800 0.055 0.000 1.067 399 D HN 0.572 nan 8.370 nan 0.000 0.484 400 I N 1.561 122.133 120.570 0.003 0.000 3.176 400 I HA -0.107 4.063 4.170 0.000 0.000 0.275 400 I C 1.058 177.188 176.117 0.020 0.000 1.298 400 I CA 0.602 61.906 61.300 0.006 0.000 1.445 400 I CB -0.206 37.798 38.000 0.007 0.000 1.075 400 I HN 0.281 nan 8.210 nan 0.000 0.482 401 M N -0.884 118.742 119.600 0.042 0.000 2.198 401 M HA 0.362 4.842 4.480 0.000 0.000 0.326 401 M C 1.122 177.454 176.300 0.055 0.000 0.924 401 M CA 0.716 56.040 55.300 0.039 0.000 1.118 401 M CB 0.078 32.698 32.600 0.033 0.000 1.947 401 M HN -0.008 nan 8.290 nan 0.000 0.662 402 L N 0.796 122.086 121.223 0.112 0.000 2.585 402 L HA 0.299 4.639 4.340 0.000 0.000 0.226 402 L C -0.124 176.793 176.870 0.079 0.000 1.113 402 L CA -0.177 54.736 54.840 0.122 0.000 0.876 402 L CB -0.197 42.006 42.059 0.241 0.000 1.072 402 L HN 0.446 nan 8.230 nan 0.000 0.468 403 N N 0.552 119.313 118.700 0.101 0.000 2.708 403 N HA -0.234 4.506 4.740 0.000 0.000 0.255 403 N C -0.923 174.632 175.510 0.074 0.000 1.046 403 N CA 1.200 54.268 53.050 0.031 0.000 0.715 403 N CB -1.396 37.064 38.487 -0.045 0.000 0.895 403 N HN 0.560 nan 8.380 nan 0.000 0.545 404 Y N -2.414 117.788 120.300 -0.164 0.000 2.744 404 Y HA 0.732 5.282 4.550 0.000 0.000 0.330 404 Y C -1.084 174.665 175.900 -0.252 0.000 1.263 404 Y CA -1.347 56.614 58.100 -0.233 0.000 1.065 404 Y CB 0.633 38.946 38.460 -0.246 0.000 1.306 404 Y HN -0.040 nan 8.280 nan 0.000 0.459 405 Q N 1.067 120.410 119.800 -0.761 0.000 2.330 405 Q HA 0.607 4.947 4.340 0.000 0.000 0.269 405 Q C -0.378 175.158 176.000 -0.773 0.000 1.022 405 Q CA -0.539 54.788 55.803 -0.794 0.000 0.796 405 Q CB 2.311 30.654 28.738 -0.658 0.000 1.271 405 Q HN 0.899 nan 8.270 nan 0.000 0.450 406 T N 0.007 114.168 114.554 -0.655 0.000 2.797 406 T HA 0.579 4.929 4.350 0.000 0.000 0.267 406 T C -0.279 174.326 174.700 -0.158 0.000 0.986 406 T CA -0.363 61.534 62.100 -0.339 0.000 0.999 406 T CB 0.582 69.264 68.868 -0.310 0.000 1.508 406 T HN 0.716 nan 8.240 nan 0.000 0.595 407 T N 0.820 115.329 114.554 -0.075 0.000 2.910 407 T HA 0.689 5.039 4.350 0.000 0.000 0.293 407 T C 0.274 174.904 174.700 -0.117 0.000 1.015 407 T CA -0.709 61.367 62.100 -0.040 0.000 1.094 407 T CB 0.714 69.603 68.868 0.036 0.000 0.968 407 T HN 0.784 nan 8.240 nan 0.000 0.521 408 A N 1.508 124.270 122.820 -0.096 0.000 2.313 408 A HA 0.592 4.912 4.320 0.000 0.000 0.261 408 A C 0.969 178.477 177.584 -0.126 0.000 1.090 408 A CA -0.889 51.048 52.037 -0.167 0.000 0.807 408 A CB -0.248 18.727 19.000 -0.042 0.000 1.055 408 A HN 0.900 nan 8.150 nan 0.000 0.492 409 F N -0.428 119.443 119.950 -0.132 0.000 2.120 409 F HA -0.259 4.268 4.527 0.000 0.000 0.300 409 F C 2.114 177.742 175.800 -0.286 0.000 1.095 409 F CA 2.131 59.974 58.000 -0.261 0.000 1.249 409 F CB -0.493 38.177 39.000 -0.550 0.000 0.995 409 F HN 0.765 nan 8.300 nan 0.000 0.480 410 H N -0.316 118.615 119.070 -0.231 0.000 2.460 410 H HA -0.172 4.384 4.556 0.000 0.000 0.297 410 H C 1.644 177.022 175.328 0.084 0.000 1.103 410 H CA 1.662 57.682 56.048 -0.047 0.000 1.292 410 H CB -0.440 29.292 29.762 -0.049 0.000 1.376 410 H HN 0.202 nan 8.280 nan 0.000 0.531 411 D N -0.782 119.724 120.400 0.176 0.000 2.149 411 D HA -0.076 4.564 4.640 0.000 0.000 0.201 411 D C 2.025 178.425 176.300 0.167 0.000 0.972 411 D CA 1.224 55.309 54.000 0.141 0.000 0.835 411 D CB -0.345 40.516 40.800 0.101 0.000 0.966 411 D HN 0.342 nan 8.370 nan 0.000 0.476 412 T N 0.838 115.537 114.554 0.242 0.000 2.737 412 T HA -0.094 4.256 4.350 0.000 0.000 0.265 412 T C 2.039 176.894 174.700 0.258 0.000 1.038 412 T CA 1.469 63.773 62.100 0.340 0.000 1.144 412 T CB -0.228 68.865 68.868 0.376 0.000 0.866 412 T HN 0.171 nan 8.240 nan 0.000 0.434 413 A N 1.111 124.088 122.820 0.261 0.000 1.933 413 A HA -0.123 4.197 4.320 0.000 0.000 0.218 413 A C 2.536 180.212 177.584 0.154 0.000 1.175 413 A CA 2.055 54.230 52.037 0.230 0.000 0.628 413 A CB -1.200 17.983 19.000 0.306 0.000 0.814 413 A HN 0.464 nan 8.150 nan 0.000 0.444 414 T N -0.478 114.162 114.554 0.144 0.000 2.674 414 T HA -0.119 4.231 4.350 0.000 0.000 0.265 414 T C 1.901 176.608 174.700 0.012 0.000 1.039 414 T CA 1.598 63.749 62.100 0.086 0.000 1.150 414 T CB -0.463 68.458 68.868 0.088 0.000 0.864 414 T HN 0.134 nan 8.240 nan 0.000 0.427 415 V N 1.479 121.365 119.914 -0.046 0.000 2.287 415 V HA -0.222 3.898 4.120 0.000 0.000 0.248 415 V C 2.655 178.635 176.094 -0.191 0.000 1.053 415 V CA 1.771 63.947 62.300 -0.206 0.000 1.027 415 V CB -0.542 30.986 31.823 -0.493 0.000 0.646 415 V HN 0.389 nan 8.190 nan 0.000 0.447 416 R N -0.477 119.973 120.500 -0.084 0.000 2.073 416 R HA -0.193 4.147 4.340 0.000 0.000 0.234 416 R C 2.367 178.673 176.300 0.010 0.000 1.134 416 R CA 1.808 57.908 56.100 -0.000 0.000 0.952 416 R CB -0.326 30.043 30.300 0.115 0.000 0.850 416 R HN 0.616 nan 8.270 nan 0.000 0.433 417 Q N 0.146 119.961 119.800 0.025 0.000 2.230 417 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 417 Q C 2.043 178.047 176.000 0.007 0.000 0.963 417 Q CA 0.680 56.498 55.803 0.025 0.000 0.866 417 Q CB 0.009 28.771 28.738 0.041 0.000 0.931 417 Q HN 0.187 nan 8.270 nan 0.000 0.452 418 L N 0.103 121.320 121.223 -0.009 0.000 2.072 418 L HA -0.078 4.262 4.340 0.000 0.000 0.205 418 L C 1.463 178.318 176.870 -0.025 0.000 1.079 418 L CA 1.657 56.486 54.840 -0.018 0.000 0.752 418 L CB 0.125 42.165 42.059 -0.032 0.000 0.906 418 L HN 0.147 nan 8.230 nan 0.000 0.436 419 L N -0.524 120.673 121.223 -0.044 0.000 2.728 419 L HA 0.220 4.560 4.340 0.000 0.000 0.238 419 L C 0.489 177.350 176.870 -0.015 0.000 1.143 419 L CA -0.059 54.757 54.840 -0.040 0.000 0.937 419 L CB -0.273 41.738 42.059 -0.080 0.000 1.225 419 L HN 0.367 nan 8.230 nan 0.000 0.507 420 N N 1.558 120.257 118.700 -0.002 0.000 2.725 420 N HA -0.204 4.536 4.740 0.000 0.000 0.251 420 N C -0.831 174.696 175.510 0.028 0.000 1.031 420 N CA 0.673 53.733 53.050 0.016 0.000 0.720 420 N CB -1.186 37.311 38.487 0.016 0.000 0.930 420 N HN 0.326 nan 8.380 nan 0.000 0.543 421 L N 0.086 121.328 121.223 0.032 0.000 2.334 421 L HA 0.611 4.951 4.340 0.000 0.000 0.272 421 L C 0.910 177.845 176.870 0.108 0.000 1.020 421 L CA -0.996 53.886 54.840 0.070 0.000 0.812 421 L CB 1.408 43.512 42.059 0.075 0.000 1.264 421 L HN -0.021 nan 8.230 nan 0.000 0.439 422 R N 1.158 121.735 120.500 0.129 0.000 2.787 422 R HA 0.550 4.890 4.340 0.000 0.000 0.271 422 R C -2.463 173.945 176.300 0.180 0.000 0.993 422 R CA -2.273 53.910 56.100 0.138 0.000 0.993 422 R CB 1.242 31.607 30.300 0.108 0.000 1.155 422 R HN 0.239 nan 8.270 nan 0.000 0.486 423 P HA 0.061 nan 4.420 nan 0.000 0.275 423 P C -0.345 177.061 177.300 0.178 0.000 1.270 423 P CA -0.260 62.972 63.100 0.220 0.000 0.791 423 P CB 0.321 32.224 31.700 0.340 0.000 1.089 424 S N 2.147 117.937 115.700 0.150 0.000 2.573 424 S HA -0.006 4.464 4.470 0.000 0.000 0.297 424 S C -1.212 173.495 174.600 0.178 0.000 1.280 424 S CA -0.331 57.951 58.200 0.136 0.000 1.061 424 S CB -0.586 62.679 63.200 0.107 0.000 0.812 424 S HN 0.444 nan 8.310 nan 0.000 0.500 425 P HA -0.107 nan 4.420 nan 0.000 0.217 425 P C 0.769 178.152 177.300 0.138 0.000 1.150 425 P CA 1.122 64.296 63.100 0.123 0.000 0.832 425 P CB 0.158 31.911 31.700 0.089 0.000 0.787 426 E N -0.835 119.453 120.200 0.146 0.000 2.072 426 E HA -0.119 4.231 4.350 0.000 0.000 0.191 426 E C 1.875 178.606 176.600 0.218 0.000 0.985 426 E CA 0.877 57.365 56.400 0.147 0.000 0.801 426 E CB -1.117 28.651 29.700 0.113 0.000 0.750 426 E HN 0.235 nan 8.360 nan 0.000 0.452 427 F N 1.468 121.479 119.950 0.101 0.000 2.206 427 F HA -0.119 4.408 4.527 0.000 0.000 0.298 427 F C 2.328 178.266 175.800 0.230 0.000 1.090 427 F CA 1.435 59.532 58.000 0.162 0.000 1.323 427 F CB 0.182 39.242 39.000 0.100 0.000 1.028 427 F HN -0.010 nan 8.300 nan 0.000 0.492 428 E N 0.351 120.712 120.200 0.269 0.000 2.070 428 E HA -0.281 4.069 4.350 0.000 0.000 0.197 428 E C 2.368 179.002 176.600 0.056 0.000 1.004 428 E CA 1.556 58.043 56.400 0.145 0.000 0.805 428 E CB -0.176 29.609 29.700 0.141 0.000 0.744 428 E HN 0.375 nan 8.360 nan 0.000 0.451 429 R N -0.500 120.049 120.500 0.080 0.000 2.103 429 R HA -0.202 4.138 4.340 0.000 0.000 0.242 429 R C 2.137 178.455 176.300 0.030 0.000 1.142 429 R CA 1.793 57.924 56.100 0.050 0.000 0.960 429 R CB -0.604 29.740 30.300 0.073 0.000 0.858 429 R HN 0.433 nan 8.270 nan 0.000 0.439 430 W N 1.475 122.689 121.300 -0.143 0.000 2.358 430 W HA -0.130 4.530 4.660 0.000 0.000 0.303 430 W C 1.642 178.011 176.519 -0.250 0.000 1.208 430 W CA 1.194 58.418 57.345 -0.202 0.000 1.274 430 W CB -0.346 28.942 29.460 -0.288 0.000 1.138 430 W HN -0.040 nan 8.180 nan 0.000 0.515 431 L N 0.491 121.505 121.223 -0.348 0.000 2.079 431 L HA -0.231 4.109 4.340 0.000 0.000 0.210 431 L C 2.361 179.000 176.870 -0.384 0.000 1.081 431 L CA 1.877 56.431 54.840 -0.476 0.000 0.752 431 L CB -0.836 41.094 42.059 -0.215 0.000 0.896 431 L HN 0.072 nan 8.230 nan 0.000 0.433 432 E N -0.363 119.694 120.200 -0.239 0.000 2.107 432 E HA -0.165 4.185 4.350 0.000 0.000 0.191 432 E C 2.300 178.770 176.600 -0.218 0.000 0.982 432 E CA 1.365 57.656 56.400 -0.181 0.000 0.809 432 E CB -0.061 29.581 29.700 -0.097 0.000 0.756 432 E HN 0.489 nan 8.360 nan 0.000 0.459 433 S N 0.459 116.013 115.700 -0.243 0.000 2.447 433 S HA -0.066 4.404 4.470 0.000 0.000 0.233 433 S C 1.857 176.254 174.600 -0.338 0.000 1.006 433 S CA 0.629 58.689 58.200 -0.232 0.000 0.957 433 S CB 0.009 63.113 63.200 -0.159 0.000 0.773 433 S HN 0.073 nan 8.310 nan 0.000 0.507 434 M N 0.863 120.133 119.600 -0.552 0.000 2.595 434 M HA 0.235 4.715 4.480 0.000 0.000 0.248 434 M C 1.751 177.784 176.300 -0.444 0.000 1.119 434 M CA 0.848 55.785 55.300 -0.604 0.000 1.079 434 M CB -1.346 30.651 32.600 -1.004 0.000 1.472 434 M HN 0.659 nan 8.290 nan 0.000 0.501 435 G N 0.954 109.548 108.800 -0.343 0.000 2.147 435 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 435 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 435 G C 0.833 175.571 174.900 -0.270 0.000 1.005 435 G CA 0.433 45.376 45.100 -0.262 0.000 0.713 435 G HN 0.509 nan 8.290 nan 0.000 0.515 436 I N -0.878 119.501 120.570 -0.317 0.000 2.867 436 I HA 0.372 4.542 4.170 0.000 0.000 0.265 436 I C 1.336 177.344 176.117 -0.182 0.000 1.162 436 I CA 0.761 61.896 61.300 -0.274 0.000 1.471 436 I CB 0.190 38.001 38.000 -0.314 0.000 1.123 436 I HN 0.389 nan 8.210 nan 0.000 0.440 437 M N 0.902 120.405 119.600 -0.161 0.000 2.393 437 M HA 0.692 5.172 4.480 0.000 0.000 0.299 437 M C -1.773 174.479 176.300 -0.080 0.000 1.103 437 M CA -0.540 54.706 55.300 -0.090 0.000 0.910 437 M CB 2.327 34.900 32.600 -0.046 0.000 1.659 437 M HN -0.069 nan 8.290 nan 0.000 0.445 438 A N 3.549 126.338 122.820 -0.053 0.000 2.375 438 A HA 0.581 4.901 4.320 0.000 0.000 0.295 438 A C -0.449 177.124 177.584 -0.018 0.000 1.066 438 A CA -0.603 51.409 52.037 -0.041 0.000 0.722 438 A CB 0.662 19.633 19.000 -0.049 0.000 1.206 438 A HN 0.993 nan 8.150 nan 0.000 0.435 439 N N 1.378 120.073 118.700 -0.009 0.000 2.727 439 N HA -0.231 4.509 4.740 0.000 0.000 0.249 439 N C 1.017 176.537 175.510 0.016 0.000 1.048 439 N CA 2.269 55.322 53.050 0.004 0.000 0.714 439 N CB -1.160 37.328 38.487 0.001 0.000 0.959 439 N HN 2.228 nan 8.380 nan 0.000 0.544 440 G N -1.085 107.730 108.800 0.025 0.000 2.184 440 G HA2 -0.371 3.589 3.960 0.000 0.000 0.264 440 G HA3 -0.371 3.589 3.960 0.000 0.000 0.264 440 G C 0.127 175.052 174.900 0.043 0.000 0.975 440 G CA 0.827 45.954 45.100 0.045 0.000 0.642 440 G HN 0.606 nan 8.290 nan 0.000 0.536 441 R N -0.481 120.032 120.500 0.021 0.000 2.711 441 R HA 0.644 4.984 4.340 0.000 0.000 0.284 441 R C 0.571 176.867 176.300 -0.008 0.000 0.968 441 R CA -1.052 55.057 56.100 0.015 0.000 0.924 441 R CB 1.322 31.627 30.300 0.007 0.000 1.162 441 R HN 0.154 nan 8.270 nan 0.000 0.465 442 L N 3.071 124.288 121.223 -0.010 0.000 2.559 442 L HA 0.020 4.360 4.340 0.000 0.000 0.274 442 L C 1.149 177.977 176.870 -0.071 0.000 1.205 442 L CA 0.110 54.915 54.840 -0.058 0.000 0.907 442 L CB -0.048 41.962 42.059 -0.082 0.000 1.153 442 L HN 0.811 nan 8.230 nan 0.000 0.490 443 T N 0.177 114.673 114.554 -0.097 0.000 2.680 443 T HA 0.041 4.391 4.350 0.000 0.000 0.314 443 T C 1.141 175.781 174.700 -0.100 0.000 1.045 443 T CA -0.419 61.623 62.100 -0.096 0.000 1.025 443 T CB 0.863 69.660 68.868 -0.117 0.000 1.000 443 T HN 0.563 nan 8.240 nan 0.000 0.535 444 K N 0.122 120.471 120.400 -0.085 0.000 2.103 444 K HA -0.106 4.214 4.320 0.000 0.000 0.207 444 K C 2.588 179.126 176.600 -0.104 0.000 1.048 444 K CA 1.375 57.615 56.287 -0.079 0.000 0.930 444 K CB -0.182 32.282 32.500 -0.061 0.000 0.716 444 K HN 0.494 nan 8.250 nan 0.000 0.444 445 R N 0.622 121.048 120.500 -0.124 0.000 2.280 445 R HA 0.061 4.401 4.340 0.000 0.000 0.207 445 R C 0.765 176.949 176.300 -0.194 0.000 1.043 445 R CA 0.065 56.076 56.100 -0.149 0.000 1.006 445 R CB -0.038 30.163 30.300 -0.165 0.000 0.885 445 R HN 0.123 nan 8.270 nan 0.000 0.467 446 A N -0.204 122.487 122.820 -0.214 0.000 2.366 446 A HA 0.422 4.742 4.320 0.000 0.000 0.250 446 A C 1.177 178.530 177.584 -0.385 0.000 1.099 446 A CA 0.440 52.302 52.037 -0.291 0.000 0.794 446 A CB -0.164 18.667 19.000 -0.282 0.000 1.056 446 A HN 0.407 nan 8.150 nan 0.000 0.499 447 G N -0.574 107.857 108.800 -0.615 0.000 2.148 447 G HA2 -0.174 3.786 3.960 0.000 0.000 0.254 447 G HA3 -0.174 3.786 3.960 0.000 0.000 0.254 447 G C -0.184 174.563 174.900 -0.255 0.000 0.981 447 G CA 0.793 45.337 45.100 -0.926 0.000 0.670 447 G HN 1.244 nan 8.290 nan 0.000 0.528 448 D N -0.307 120.011 120.400 -0.137 0.000 2.440 448 D HA 0.498 5.138 4.640 0.000 0.000 0.252 448 D C -0.574 175.769 176.300 0.073 0.000 1.180 448 D CA -1.993 51.999 54.000 -0.012 0.000 0.894 448 D CB 1.596 42.362 40.800 -0.057 0.000 1.111 448 D HN 0.051 nan 8.370 nan 0.000 0.544 449 P HA -0.135 nan 4.420 nan 0.000 0.222 449 P C 1.148 178.670 177.300 0.371 0.000 1.147 449 P CA 0.644 63.963 63.100 0.364 0.000 0.790 449 P CB 0.072 31.969 31.700 0.328 0.000 0.780 450 S N -0.620 115.169 115.700 0.149 0.000 2.537 450 S HA -0.094 4.376 4.470 0.000 0.000 0.240 450 S C 1.731 176.435 174.600 0.172 0.000 0.981 450 S CA 0.307 58.563 58.200 0.093 0.000 0.948 450 S CB -1.244 61.932 63.200 -0.041 0.000 0.759 450 S HN -0.004 nan 8.310 nan 0.000 0.531 451 L N 0.317 121.568 121.223 0.046 0.000 2.376 451 L HA 0.394 4.734 4.340 0.000 0.000 0.219 451 L C 1.130 177.831 176.870 -0.281 0.000 1.133 451 L CA 1.074 55.802 54.840 -0.187 0.000 0.816 451 L CB -1.179 40.639 42.059 -0.402 0.000 0.933 451 L HN 0.330 nan 8.230 nan 0.000 0.449 452 F N -1.611 118.325 119.950 -0.023 0.000 2.797 452 F HA 0.181 4.708 4.527 0.000 0.000 0.302 452 F C 0.706 176.367 175.800 -0.232 0.000 1.130 452 F CA -0.081 57.776 58.000 -0.239 0.000 1.387 452 F CB -0.258 38.434 39.000 -0.513 0.000 1.107 452 F HN -0.094 nan 8.300 nan 0.000 0.577 453 F N 0.000 119.973 119.950 0.039 0.000 2.286 453 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 453 F CA 0.000 58.014 58.000 0.023 0.000 1.383 453 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 453 F HN 0.000 nan 8.300 nan 0.000 0.574