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 2x5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTcGTNSGFV cKGTQTQYAG GFAPGVGYGG FGGGScTATK TPVIFIHGNG DATA SEQUENCE DNAISFDMPP GNVSGYGTPA RSVYAELKAR GYNDcEIFGV TYLSSSEQGS DATA SEQUENCE AQYNYHSSTK YAIIKTFIDK VKAYTGKSQV DIVAHSMGVS MSLATLQYYN DATA SEQUENCE NWTSVRKFIN LAGGIRGLYS cYYTGYANAA APTcGSQNYY NSYTFGFFPE DATA SEQUENCE GWYYGVWVSN PWTGSGSTNS MRDMPAKRTA VSFYTLSAGF KDQVGcATAS DATA SEQUENCE FWAGcDSAAK FASTTSNVKA QINVGAGSNA TQADYDWADG MPYNAGGGDT DATA SEQUENCE TNGVGHFRTK TNTGAIIQRM LLTTcTGLDc AAEYTTGPKA AY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.565 176.870 -0.508 0.000 1.165 1 L CA 0.000 54.441 54.840 -0.664 0.000 0.813 1 L CB 0.000 41.117 42.059 -1.571 0.000 0.961 2 T N 3.375 117.733 114.554 -0.326 0.000 2.928 2 T HA 0.221 4.548 4.350 -0.039 0.000 0.296 2 T C 0.508 175.098 174.700 -0.183 0.000 1.000 2 T CA 0.023 62.002 62.100 -0.202 0.000 0.989 2 T CB 1.671 70.474 68.868 -0.107 0.000 1.005 2 T HN 0.846 nan 8.240 nan 0.000 0.442 3 c N 2.835 121.342 118.600 -0.156 0.000 2.413 3 c HA 0.184 4.731 4.570 -0.039 0.000 0.276 3 c C 2.413 176.452 174.090 -0.085 0.000 1.248 3 c CA 2.054 58.312 56.329 -0.118 0.000 1.742 3 c CB -1.516 40.935 42.510 -0.098 0.000 2.017 3 c HN 1.248 nan 8.230 nan 0.000 0.481 4 G N -0.391 108.365 108.800 -0.073 0.000 5.219 4 G HA2 -0.230 3.707 3.960 -0.039 0.000 0.267 4 G HA3 -0.230 3.707 3.960 -0.039 0.000 0.267 4 G C 0.423 175.294 174.900 -0.049 0.000 1.495 4 G CA 1.016 46.082 45.100 -0.056 0.000 0.988 4 G HN 1.474 nan 8.290 nan 0.000 0.707 5 T N -1.131 113.394 114.554 -0.048 0.000 2.864 5 T HA 0.672 4.999 4.350 -0.039 0.000 0.299 5 T C -0.734 173.936 174.700 -0.049 0.000 1.166 5 T CA 0.282 62.354 62.100 -0.047 0.000 1.007 5 T CB 2.143 70.986 68.868 -0.042 0.000 1.219 5 T HN 1.852 nan 8.240 nan 0.000 0.506 6 N N -1.570 117.098 118.700 -0.053 0.000 2.610 6 N HA 0.489 5.206 4.740 -0.039 0.000 0.264 6 N C 0.344 175.816 175.510 -0.062 0.000 1.348 6 N CA -0.436 52.581 53.050 -0.055 0.000 0.819 6 N CB 1.541 39.991 38.487 -0.062 0.000 1.521 6 N HN 0.627 nan 8.380 nan 0.000 0.497 7 S N -1.454 114.210 115.700 -0.059 0.000 2.575 7 S HA 0.366 4.813 4.470 -0.039 0.000 0.215 7 S C 1.430 175.970 174.600 -0.100 0.000 0.966 7 S CA 0.355 58.520 58.200 -0.058 0.000 0.911 7 S CB -0.635 62.547 63.200 -0.030 0.000 0.780 7 S HN 1.523 nan 8.310 nan 0.000 0.514 8 G N 0.433 109.132 108.800 -0.170 0.000 2.234 8 G HA2 -0.263 3.674 3.960 -0.039 0.000 0.235 8 G HA3 -0.263 3.674 3.960 -0.039 0.000 0.235 8 G C 0.384 174.936 174.900 -0.581 0.000 0.997 8 G CA 0.405 45.286 45.100 -0.365 0.000 0.623 8 G HN 0.571 nan 8.290 nan 0.000 0.514 9 F N -0.164 119.668 119.950 -0.196 0.000 2.658 9 F HA 0.508 5.013 4.527 -0.037 0.000 0.293 9 F C 1.021 176.662 175.800 -0.266 0.000 0.986 9 F CA 0.673 58.475 58.000 -0.330 0.000 1.182 9 F CB 0.962 39.592 39.000 -0.615 0.000 0.965 9 F HN 0.552 nan 8.300 nan 0.000 0.659 10 V N -2.653 117.267 119.914 0.011 0.000 3.007 10 V HA 0.563 4.660 4.120 -0.039 0.000 0.311 10 V C -0.547 175.554 176.094 0.011 0.000 1.120 10 V CA -1.680 60.645 62.300 0.041 0.000 0.980 10 V CB 1.183 33.043 31.823 0.061 0.000 1.033 10 V HN 0.003 nan 8.190 nan 0.000 0.429 11 c N 3.477 122.089 118.600 0.020 0.000 2.601 11 c HA 0.543 5.090 4.570 -0.039 0.000 0.409 11 c C 1.240 175.319 174.090 -0.018 0.000 1.293 11 c CA -0.411 55.910 56.329 -0.013 0.000 2.101 11 c CB 0.354 42.850 42.510 -0.024 0.000 2.639 11 c HN 0.974 nan 8.230 nan 0.000 0.592 12 K N 1.660 122.040 120.400 -0.032 0.000 2.469 12 K HA 0.180 4.477 4.320 -0.039 0.000 0.204 12 K C 0.873 177.451 176.600 -0.037 0.000 1.047 12 K CA -0.020 56.247 56.287 -0.033 0.000 1.072 12 K CB 0.537 33.016 32.500 -0.035 0.000 0.863 12 K HN 0.878 nan 8.250 nan 0.000 0.530 13 G N 0.867 109.641 108.800 -0.043 0.000 2.570 13 G HA2 0.015 3.952 3.960 -0.039 0.000 0.276 13 G HA3 0.015 3.952 3.960 -0.039 0.000 0.276 13 G C -0.256 174.618 174.900 -0.044 0.000 1.346 13 G CA -0.250 44.822 45.100 -0.047 0.000 1.034 13 G HN 0.022 nan 8.290 nan 0.000 0.512 14 T N 1.113 115.640 114.554 -0.044 0.000 2.800 14 T HA -0.009 4.317 4.350 -0.039 0.000 0.283 14 T C 1.379 176.051 174.700 -0.047 0.000 0.999 14 T CA 0.408 62.485 62.100 -0.039 0.000 1.176 14 T CB 0.631 69.477 68.868 -0.036 0.000 0.973 14 T HN 0.440 nan 8.240 nan 0.000 0.519 15 Q N 1.878 121.654 119.800 -0.040 0.000 2.389 15 Q HA 0.031 4.347 4.340 -0.039 0.000 0.204 15 Q C 0.634 176.585 176.000 -0.081 0.000 0.944 15 Q CA 0.781 56.558 55.803 -0.043 0.000 0.908 15 Q CB 0.469 29.193 28.738 -0.024 0.000 1.002 15 Q HN 0.554 nan 8.270 nan 0.000 0.493 16 T N 1.481 115.974 114.554 -0.102 0.000 2.809 16 T HA 0.349 4.676 4.350 -0.039 0.000 0.296 16 T C 0.194 174.785 174.700 -0.182 0.000 1.015 16 T CA -0.283 61.689 62.100 -0.214 0.000 0.954 16 T CB 1.018 69.823 68.868 -0.105 0.000 0.950 16 T HN 0.028 nan 8.240 nan 0.000 0.450 17 Q N 2.025 121.669 119.800 -0.260 0.000 2.129 17 Q HA 0.190 4.506 4.340 -0.039 0.000 0.274 17 Q C -0.829 175.186 176.000 0.025 0.000 0.854 17 Q CA -0.383 55.376 55.803 -0.072 0.000 1.123 17 Q CB 0.619 29.340 28.738 -0.028 0.000 1.226 17 Q HN 0.622 nan 8.270 nan 0.000 0.454 18 Y N 0.703 121.114 120.300 0.184 0.000 2.397 18 Y HA 0.412 4.938 4.550 -0.039 0.000 0.335 18 Y C 0.660 176.652 175.900 0.153 0.000 1.213 18 Y CA -0.412 57.819 58.100 0.218 0.000 1.391 18 Y CB 0.582 39.158 38.460 0.193 0.000 1.293 18 Y HN 0.148 nan 8.280 nan 0.000 0.557 19 A N 0.081 123.104 122.820 0.338 0.000 2.568 19 A HA 0.646 4.942 4.320 -0.039 0.000 0.291 19 A C 0.552 178.274 177.584 0.230 0.000 1.159 19 A CA -0.543 51.628 52.037 0.224 0.000 0.679 19 A CB 0.664 19.767 19.000 0.171 0.000 1.285 19 A HN 1.448 nan 8.150 nan 0.000 0.428 20 G N -1.255 107.672 108.800 0.211 0.000 2.225 20 G HA2 0.202 4.138 3.960 -0.039 0.000 0.267 20 G HA3 0.202 4.138 3.960 -0.039 0.000 0.267 20 G C 1.761 176.869 174.900 0.347 0.000 1.024 20 G CA 1.535 46.795 45.100 0.265 0.000 0.784 20 G HN 2.858 nan 8.290 nan 0.000 0.507 21 G N -1.714 107.238 108.800 0.252 0.000 2.179 21 G HA2 -0.139 3.798 3.960 -0.039 0.000 0.260 21 G HA3 -0.139 3.798 3.960 -0.039 0.000 0.260 21 G C 0.457 175.484 174.900 0.212 0.000 0.977 21 G CA 0.506 45.748 45.100 0.237 0.000 0.641 21 G HN 1.853 nan 8.290 nan 0.000 0.533 22 F N 1.937 121.830 119.950 -0.095 0.000 2.504 22 F HA 0.539 5.043 4.527 -0.039 0.000 0.369 22 F C 0.410 176.030 175.800 -0.300 0.000 1.082 22 F CA -0.362 57.379 58.000 -0.431 0.000 1.216 22 F CB 0.869 39.409 39.000 -0.767 0.000 1.108 22 F HN 0.700 nan 8.300 nan 0.000 0.554 23 A N 8.521 130.732 122.820 -1.016 0.000 2.768 23 A HA 0.394 4.691 4.320 -0.039 0.000 0.298 23 A C -2.086 174.971 177.584 -0.878 0.000 1.159 23 A CA -0.765 50.785 52.037 -0.812 0.000 0.783 23 A CB 0.206 19.004 19.000 -0.337 0.000 1.333 23 A HN 0.576 nan 8.150 nan 0.000 0.412 24 P HA 0.066 nan 4.420 nan 0.000 0.225 24 P C 1.176 178.282 177.300 -0.324 0.000 1.156 24 P CA 1.477 64.167 63.100 -0.683 0.000 0.787 24 P CB 0.252 31.662 31.700 -0.482 0.000 0.802 25 G N -0.138 108.505 108.800 -0.262 0.000 2.162 25 G HA2 -0.171 3.766 3.960 -0.039 0.000 0.260 25 G HA3 -0.171 3.766 3.960 -0.039 0.000 0.260 25 G C 0.137 174.975 174.900 -0.104 0.000 0.976 25 G CA 0.229 45.239 45.100 -0.150 0.000 0.655 25 G HN 0.682 nan 8.290 nan 0.000 0.533 26 V N -3.967 115.901 119.914 -0.078 0.000 3.159 26 V HA 1.026 5.123 4.120 -0.039 0.000 0.308 26 V C 0.866 176.916 176.094 -0.075 0.000 1.190 26 V CA 0.097 62.350 62.300 -0.077 0.000 1.037 26 V CB 1.420 33.224 31.823 -0.032 0.000 1.060 26 V HN 2.276 nan 8.190 nan 0.000 0.437 27 G N 1.094 109.773 108.800 -0.202 0.000 2.698 27 G HA2 -0.161 3.776 3.960 -0.039 0.000 0.225 27 G HA3 -0.161 3.776 3.960 -0.039 0.000 0.225 27 G C -0.896 173.750 174.900 -0.424 0.000 1.345 27 G CA 0.374 45.337 45.100 -0.228 0.000 0.871 27 G HN 1.679 nan 8.290 nan 0.000 0.540 28 Y N 1.379 121.701 120.300 0.037 0.000 2.696 28 Y HA 0.536 5.064 4.550 -0.038 0.000 0.260 28 Y C 1.380 177.280 175.900 -0.000 0.000 1.165 28 Y CA 0.782 58.889 58.100 0.011 0.000 1.189 28 Y CB 0.693 39.143 38.460 -0.017 0.000 1.180 28 Y HN 1.859 nan 8.280 nan 0.000 0.538 29 G N -1.062 107.799 108.800 0.101 0.000 2.353 29 G HA2 0.423 4.360 3.960 -0.039 0.000 0.424 29 G HA3 0.423 4.360 3.960 -0.039 0.000 0.424 29 G C -0.520 174.369 174.900 -0.019 0.000 1.320 29 G CA -0.249 44.857 45.100 0.009 0.000 0.995 29 G HN 0.701 nan 8.290 nan 0.000 0.580 30 G N -1.725 106.945 108.800 -0.216 0.000 2.324 30 G HA2 0.779 4.715 3.960 -0.039 0.000 0.293 30 G HA3 0.779 4.715 3.960 -0.039 0.000 0.293 30 G C -1.011 173.713 174.900 -0.293 0.000 1.297 30 G CA 0.398 45.402 45.100 -0.160 0.000 0.853 30 G HN 2.255 nan 8.290 nan 0.000 0.535 31 F N -1.653 118.310 119.950 0.021 0.000 2.685 31 F HA 0.955 5.458 4.527 -0.039 0.000 0.315 31 F C 0.201 176.274 175.800 0.456 0.000 1.126 31 F CA -0.581 57.463 58.000 0.072 0.000 0.950 31 F CB 1.802 40.780 39.000 -0.038 0.000 1.360 31 F HN 2.057 nan 8.300 nan 0.000 0.469 32 G N -0.406 108.628 108.800 0.389 0.000 2.316 32 G HA2 0.619 4.555 3.960 -0.039 0.000 0.468 32 G HA3 0.619 4.555 3.960 -0.039 0.000 0.468 32 G C -0.668 174.210 174.900 -0.036 0.000 1.523 32 G CA 0.121 45.139 45.100 -0.138 0.000 0.972 32 G HN 2.752 nan 8.290 nan 0.000 0.667 33 G N -1.248 107.334 108.800 -0.363 0.000 2.675 33 G HA2 0.614 4.550 3.960 -0.039 0.000 0.686 33 G HA3 0.614 4.550 3.960 -0.039 0.000 0.686 33 G C 0.647 175.625 174.900 0.129 0.000 1.215 33 G CA 0.903 45.986 45.100 -0.030 0.000 0.777 33 G HN 2.875 nan 8.290 nan 0.000 0.638 34 G N -1.213 107.728 108.800 0.234 0.000 2.427 34 G HA2 0.669 4.605 3.960 -0.039 0.000 0.306 34 G HA3 0.669 4.605 3.960 -0.039 0.000 0.306 34 G C -0.360 174.650 174.900 0.183 0.000 1.280 34 G CA 0.506 45.714 45.100 0.179 0.000 0.837 34 G HN 1.618 nan 8.290 nan 0.000 0.482 35 S N 0.494 116.270 115.700 0.126 0.000 3.363 35 S HA 0.525 4.971 4.470 -0.039 0.000 0.267 35 S C -0.004 174.643 174.600 0.079 0.000 1.288 35 S CA -0.017 58.242 58.200 0.097 0.000 0.948 35 S CB -1.428 61.818 63.200 0.076 0.000 1.397 35 S HN 1.218 nan 8.310 nan 0.000 0.493 36 c N -0.113 118.536 118.600 0.081 0.000 3.284 36 c HA 0.741 5.288 4.570 -0.039 0.000 0.348 36 c C -0.425 173.688 174.090 0.039 0.000 1.448 36 c CA -1.029 55.336 56.329 0.061 0.000 1.223 36 c CB 1.114 43.669 42.510 0.076 0.000 1.588 36 c HN 0.362 nan 8.230 nan 0.000 0.451 37 T N 1.237 115.806 114.554 0.024 0.000 2.824 37 T HA 0.723 5.050 4.350 -0.039 0.000 0.282 37 T C 0.077 174.789 174.700 0.020 0.000 0.993 37 T CA 0.159 62.260 62.100 0.002 0.000 0.967 37 T CB 1.444 70.306 68.868 -0.010 0.000 0.960 37 T HN 1.276 nan 8.240 nan 0.000 0.441 38 A N 2.649 125.484 122.820 0.024 0.000 2.409 38 A HA 0.538 4.835 4.320 -0.039 0.000 0.262 38 A C 1.057 178.649 177.584 0.014 0.000 1.113 38 A CA -0.129 51.939 52.037 0.052 0.000 0.790 38 A CB 0.105 19.159 19.000 0.089 0.000 1.046 38 A HN 0.876 nan 8.150 nan 0.000 0.496 39 T N 1.799 116.354 114.554 0.000 0.000 3.138 39 T HA 0.124 4.450 4.350 -0.039 0.000 0.245 39 T C 0.777 175.457 174.700 -0.034 0.000 0.982 39 T CA 0.360 62.446 62.100 -0.025 0.000 1.134 39 T CB -0.062 68.779 68.868 -0.044 0.000 1.032 39 T HN 0.673 nan 8.240 nan 0.000 0.442 40 K N 2.303 122.659 120.400 -0.073 0.000 2.230 40 K HA 0.276 4.572 4.320 -0.039 0.000 0.253 40 K C -0.163 176.450 176.600 0.023 0.000 1.008 40 K CA 0.047 56.279 56.287 -0.091 0.000 0.910 40 K CB 0.180 32.487 32.500 -0.321 0.000 0.994 40 K HN 0.108 nan 8.250 nan 0.000 0.495 41 T N 4.193 118.778 114.554 0.052 0.000 2.831 41 T HA 0.047 4.374 4.350 -0.039 0.000 0.291 41 T C -2.284 172.526 174.700 0.185 0.000 0.981 41 T CA -0.880 61.281 62.100 0.101 0.000 1.174 41 T CB 0.040 68.970 68.868 0.103 0.000 0.929 41 T HN 0.280 nan 8.240 nan 0.000 0.532 42 P HA 0.206 nan 4.420 nan 0.000 0.271 42 P C -0.594 176.857 177.300 0.251 0.000 1.216 42 P CA -0.391 62.871 63.100 0.270 0.000 0.771 42 P CB 0.500 32.301 31.700 0.168 0.000 0.864 43 V N 5.597 125.702 119.914 0.318 0.000 2.465 43 V HA 0.297 4.393 4.120 -0.039 0.000 0.279 43 V C 0.479 176.708 176.094 0.224 0.000 1.045 43 V CA -0.198 62.233 62.300 0.219 0.000 0.938 43 V CB 0.770 32.692 31.823 0.164 0.000 0.986 43 V HN 0.393 nan 8.190 nan 0.000 0.467 44 I N 5.422 126.072 120.570 0.132 0.000 2.382 44 I HA 0.336 4.483 4.170 -0.039 0.000 0.286 44 I C -0.728 175.410 176.117 0.035 0.000 1.002 44 I CA -0.456 60.921 61.300 0.129 0.000 1.135 44 I CB 1.518 39.605 38.000 0.144 0.000 1.288 44 I HN 0.516 nan 8.210 nan 0.000 0.448 45 F N 8.559 128.351 119.950 -0.263 0.000 2.420 45 F HA 0.488 4.992 4.527 -0.039 0.000 0.352 45 F C -0.559 175.160 175.800 -0.135 0.000 1.108 45 F CA -0.748 57.034 58.000 -0.364 0.000 1.162 45 F CB 0.579 39.063 39.000 -0.861 0.000 1.118 45 F HN 0.147 nan 8.300 nan 0.000 0.510 46 I N 7.333 127.552 120.570 -0.585 0.000 2.420 46 I HA 0.144 4.290 4.170 -0.039 0.000 0.282 46 I C -0.049 175.645 176.117 -0.705 0.000 1.019 46 I CA -0.548 60.411 61.300 -0.569 0.000 1.130 46 I CB 0.536 38.370 38.000 -0.276 0.000 1.262 46 I HN 0.706 nan 8.210 nan 0.000 0.454 47 H N 4.300 122.954 119.070 -0.694 0.000 2.598 47 H HA 0.695 5.227 4.556 -0.040 0.000 0.371 47 H C 0.562 175.948 175.328 0.095 0.000 1.468 47 H CA -0.414 55.406 56.048 -0.380 0.000 1.454 47 H CB 0.370 29.993 29.762 -0.232 0.000 1.579 47 H HN 0.561 nan 8.280 nan 0.000 0.611 48 G N -0.625 108.455 108.800 0.466 0.000 2.557 48 G HA2 0.142 4.079 3.960 -0.039 0.000 0.302 48 G HA3 0.142 4.079 3.960 -0.039 0.000 0.302 48 G C -0.380 174.737 174.900 0.362 0.000 1.311 48 G CA -0.966 44.310 45.100 0.293 0.000 1.030 48 G HN 0.814 nan 8.290 nan 0.000 0.509 49 N N -0.639 118.207 118.700 0.243 0.000 2.518 49 N HA 0.363 5.080 4.740 -0.039 0.000 0.266 49 N C 1.315 176.987 175.510 0.270 0.000 1.196 49 N CA 1.179 54.364 53.050 0.224 0.000 0.947 49 N CB 0.882 39.481 38.487 0.187 0.000 1.098 49 N HN 1.229 nan 8.380 nan 0.000 0.450 50 G N 1.274 110.198 108.800 0.207 0.000 2.168 50 G HA2 -0.242 3.695 3.960 -0.039 0.000 0.263 50 G HA3 -0.242 3.695 3.960 -0.039 0.000 0.263 50 G C 0.033 175.055 174.900 0.204 0.000 0.977 50 G CA 0.594 45.830 45.100 0.228 0.000 0.659 50 G HN 0.731 nan 8.290 nan 0.000 0.533 51 D N -0.065 120.424 120.400 0.149 0.000 2.654 51 D HA 0.660 5.277 4.640 -0.039 0.000 0.255 51 D C 0.210 176.216 176.300 -0.491 0.000 1.101 51 D CA 0.039 54.082 54.000 0.071 0.000 1.116 51 D CB 1.481 42.526 40.800 0.409 0.000 1.348 51 D HN 0.540 nan 8.370 nan 0.000 0.609 52 N N -2.085 116.334 118.700 -0.469 0.000 2.927 52 N HA 0.515 5.232 4.740 -0.039 0.000 0.248 52 N C -0.273 175.176 175.510 -0.102 0.000 1.443 52 N CA -0.474 52.173 53.050 -0.672 0.000 0.870 52 N CB 1.080 39.394 38.487 -0.288 0.000 1.444 52 N HN 0.172 nan 8.380 nan 0.000 0.519 53 A N 0.028 122.897 122.820 0.082 0.000 2.019 53 A HA -0.015 4.282 4.320 -0.039 0.000 0.219 53 A C 1.537 179.460 177.584 0.564 0.000 1.164 53 A CA 0.954 53.267 52.037 0.459 0.000 0.644 53 A CB -0.863 18.347 19.000 0.350 0.000 0.805 53 A HN 0.653 nan 8.150 nan 0.000 0.449 54 I N 0.317 121.039 120.570 0.254 0.000 2.614 54 I HA -0.103 4.044 4.170 -0.039 0.000 0.258 54 I C 1.851 177.999 176.117 0.052 0.000 1.189 54 I CA 1.091 62.438 61.300 0.079 0.000 1.462 54 I CB -1.531 36.467 38.000 -0.003 0.000 1.092 54 I HN 0.155 nan 8.210 nan 0.000 0.442 55 S N 0.826 116.642 115.700 0.194 0.000 2.595 55 S HA -0.080 4.367 4.470 -0.039 0.000 0.235 55 S C 1.638 176.270 174.600 0.053 0.000 0.974 55 S CA 0.217 58.509 58.200 0.152 0.000 0.942 55 S CB -0.549 62.820 63.200 0.282 0.000 0.766 55 S HN 0.309 nan 8.310 nan 0.000 0.536 56 F N 2.348 122.133 119.950 -0.275 0.000 2.333 56 F HA -0.068 4.435 4.527 -0.039 0.000 0.300 56 F C 1.524 177.119 175.800 -0.341 0.000 1.083 56 F CA 0.742 58.396 58.000 -0.577 0.000 1.395 56 F CB -0.098 38.587 39.000 -0.525 0.000 1.056 56 F HN 0.134 nan 8.300 nan 0.000 0.529 57 D N -0.314 119.957 120.400 -0.215 0.000 2.427 57 D HA 0.043 4.660 4.640 -0.039 0.000 0.224 57 D C 0.443 176.659 176.300 -0.140 0.000 1.157 57 D CA -0.001 53.879 54.000 -0.200 0.000 0.828 57 D CB -0.109 40.524 40.800 -0.278 0.000 0.974 57 D HN -0.162 nan 8.370 nan 0.000 0.498 58 M N 2.012 121.539 119.600 -0.122 0.000 2.252 58 M HA 0.147 4.604 4.480 -0.039 0.000 0.348 58 M C -2.170 174.076 176.300 -0.090 0.000 1.334 58 M CA -1.686 53.565 55.300 -0.082 0.000 1.071 58 M CB 0.580 33.152 32.600 -0.046 0.000 1.763 58 M HN 0.025 nan 8.290 nan 0.000 0.452 59 P HA 0.220 nan 4.420 nan 0.000 0.271 59 P C -2.667 174.592 177.300 -0.069 0.000 1.216 59 P CA -1.062 61.994 63.100 -0.073 0.000 0.771 59 P CB -0.428 31.232 31.700 -0.067 0.000 0.864 60 P HA 0.195 nan 4.420 nan 0.000 0.271 60 P C 0.385 177.656 177.300 -0.047 0.000 1.233 60 P CA 0.253 63.323 63.100 -0.050 0.000 0.789 60 P CB 0.400 32.074 31.700 -0.044 0.000 0.951 61 G N 0.373 109.151 108.800 -0.037 0.000 2.473 61 G HA2 0.277 4.213 3.960 -0.039 0.000 0.321 61 G HA3 0.277 4.213 3.960 -0.039 0.000 0.321 61 G C -0.912 173.975 174.900 -0.021 0.000 1.200 61 G CA -0.624 44.453 45.100 -0.039 0.000 0.963 61 G HN 0.537 nan 8.290 nan 0.000 0.483 62 N N 0.002 118.691 118.700 -0.018 0.000 2.520 62 N HA 0.205 4.922 4.740 -0.039 0.000 0.273 62 N C -0.624 174.897 175.510 0.019 0.000 1.155 62 N CA -0.198 52.851 53.050 -0.001 0.000 0.967 62 N CB 1.312 39.798 38.487 -0.003 0.000 1.092 62 N HN 0.057 nan 8.380 nan 0.000 0.457 63 V N 2.469 122.408 119.914 0.041 0.000 2.370 63 V HA 0.087 4.184 4.120 -0.039 0.000 0.279 63 V C 0.672 176.851 176.094 0.142 0.000 1.029 63 V CA -0.754 61.593 62.300 0.080 0.000 0.870 63 V CB 1.067 32.915 31.823 0.042 0.000 0.984 63 V HN 0.706 nan 8.190 nan 0.000 0.451 64 S N 4.211 119.984 115.700 0.122 0.000 2.596 64 S HA 0.312 4.759 4.470 -0.039 0.000 0.298 64 S C 1.408 176.078 174.600 0.117 0.000 1.255 64 S CA 1.067 59.325 58.200 0.097 0.000 1.083 64 S CB -0.289 62.957 63.200 0.076 0.000 0.837 64 S HN 1.873 nan 8.310 nan 0.000 0.499 65 G N 4.076 112.889 108.800 0.022 0.000 2.176 65 G HA2 -0.284 3.652 3.960 -0.039 0.000 0.253 65 G HA3 -0.284 3.652 3.960 -0.039 0.000 0.253 65 G C 0.353 175.113 174.900 -0.234 0.000 0.979 65 G CA 0.723 45.755 45.100 -0.113 0.000 0.641 65 G HN 0.762 nan 8.290 nan 0.000 0.530 66 Y N -0.291 119.989 120.300 -0.034 0.000 2.572 66 Y HA 0.463 4.990 4.550 -0.039 0.000 0.274 66 Y C 1.711 177.568 175.900 -0.073 0.000 1.135 66 Y CA 1.148 59.213 58.100 -0.058 0.000 1.230 66 Y CB 1.179 39.595 38.460 -0.073 0.000 1.293 66 Y HN 1.207 nan 8.280 nan 0.000 0.501 67 G N 0.111 108.972 108.800 0.102 0.000 2.483 67 G HA2 -0.048 3.889 3.960 -0.039 0.000 0.521 67 G HA3 -0.048 3.889 3.960 -0.039 0.000 0.521 67 G C -0.912 173.991 174.900 0.004 0.000 1.278 67 G CA -0.608 44.509 45.100 0.028 0.000 0.965 67 G HN -0.078 nan 8.290 nan 0.000 0.504 68 T N 2.976 117.519 114.554 -0.019 0.000 2.779 68 T HA 0.651 4.978 4.350 -0.039 0.000 0.280 68 T C -2.409 172.264 174.700 -0.045 0.000 0.987 68 T CA -0.677 61.405 62.100 -0.030 0.000 0.966 68 T CB 1.857 70.709 68.868 -0.027 0.000 0.933 68 T HN 0.516 nan 8.240 nan 0.000 0.442 69 P HA 0.150 nan 4.420 nan 0.000 0.265 69 P C 0.372 177.646 177.300 -0.044 0.000 1.187 69 P CA -0.125 62.945 63.100 -0.050 0.000 0.766 69 P CB 0.461 32.147 31.700 -0.023 0.000 0.820 70 A N 4.013 126.807 122.820 -0.044 0.000 2.016 70 A HA -0.023 4.273 4.320 -0.039 0.000 0.217 70 A C 0.844 178.398 177.584 -0.050 0.000 1.162 70 A CA 1.270 53.281 52.037 -0.043 0.000 0.662 70 A CB -0.182 18.795 19.000 -0.039 0.000 0.812 70 A HN 0.518 nan 8.150 nan 0.000 0.450 71 R N -0.532 119.932 120.500 -0.059 0.000 2.698 71 R HA 0.402 4.719 4.340 -0.039 0.000 0.275 71 R C -0.166 176.074 176.300 -0.101 0.000 1.001 71 R CA 0.026 56.079 56.100 -0.077 0.000 0.896 71 R CB 1.890 32.138 30.300 -0.087 0.000 1.218 71 R HN 0.359 nan 8.270 nan 0.000 0.462 72 S N 0.190 115.823 115.700 -0.113 0.000 2.592 72 S HA -0.001 4.446 4.470 -0.039 0.000 0.256 72 S C 1.390 175.840 174.600 -0.249 0.000 1.369 72 S CA -0.666 57.437 58.200 -0.162 0.000 0.984 72 S CB 0.603 63.718 63.200 -0.142 0.000 0.919 72 S HN 0.332 nan 8.310 nan 0.000 0.576 73 V N 0.979 120.655 119.914 -0.396 0.000 2.295 73 V HA -0.154 3.942 4.120 -0.039 0.000 0.246 73 V C 2.060 177.766 176.094 -0.647 0.000 1.049 73 V CA 2.285 64.230 62.300 -0.592 0.000 1.024 73 V CB -1.548 29.717 31.823 -0.930 0.000 0.648 73 V HN 0.918 nan 8.190 nan 0.000 0.447 74 Y N 1.670 121.489 120.300 -0.802 0.000 2.128 74 Y HA -0.283 4.244 4.550 -0.039 0.000 0.284 74 Y C 2.375 178.114 175.900 -0.269 0.000 1.154 74 Y CA 1.863 59.681 58.100 -0.470 0.000 1.149 74 Y CB -0.582 37.672 38.460 -0.344 0.000 0.976 74 Y HN 0.143 nan 8.280 nan 0.000 0.505 75 A N -0.326 122.344 122.820 -0.249 0.000 1.969 75 A HA -0.150 4.146 4.320 -0.039 0.000 0.218 75 A C 2.076 179.510 177.584 -0.251 0.000 1.169 75 A CA 1.635 53.511 52.037 -0.268 0.000 0.635 75 A CB -0.754 18.184 19.000 -0.104 0.000 0.810 75 A HN 0.573 nan 8.150 nan 0.000 0.445 76 E N 0.400 120.462 120.200 -0.229 0.000 2.051 76 E HA -0.128 4.198 4.350 -0.039 0.000 0.192 76 E C 1.832 178.329 176.600 -0.173 0.000 0.991 76 E CA 1.261 57.557 56.400 -0.174 0.000 0.799 76 E CB -0.380 29.223 29.700 -0.162 0.000 0.748 76 E HN 0.596 nan 8.360 nan 0.000 0.449 77 L N 0.291 121.357 121.223 -0.263 0.000 2.046 77 L HA -0.194 4.123 4.340 -0.039 0.000 0.208 77 L C 2.445 179.263 176.870 -0.087 0.000 1.077 77 L CA 1.220 55.920 54.840 -0.233 0.000 0.747 77 L CB -0.583 41.169 42.059 -0.511 0.000 0.896 77 L HN 0.086 nan 8.230 nan 0.000 0.432 78 K N 0.415 120.658 120.400 -0.262 0.000 2.057 78 K HA -0.122 4.175 4.320 -0.039 0.000 0.207 78 K C 2.153 178.699 176.600 -0.090 0.000 1.049 78 K CA 1.555 57.722 56.287 -0.199 0.000 0.931 78 K CB -0.497 31.772 32.500 -0.386 0.000 0.714 78 K HN 0.292 nan 8.250 nan 0.000 0.440 79 A N 1.444 124.205 122.820 -0.098 0.000 2.015 79 A HA -0.104 4.193 4.320 -0.039 0.000 0.219 79 A C 1.825 179.399 177.584 -0.016 0.000 1.163 79 A CA 0.967 52.971 52.037 -0.055 0.000 0.646 79 A CB -0.122 18.840 19.000 -0.062 0.000 0.806 79 A HN 0.114 nan 8.150 nan 0.000 0.448 80 R N -1.156 119.354 120.500 0.017 0.000 2.320 80 R HA 0.157 4.474 4.340 -0.039 0.000 0.211 80 R C 1.152 177.485 176.300 0.056 0.000 0.931 80 R CA 0.758 56.890 56.100 0.053 0.000 1.071 80 R CB -0.239 30.121 30.300 0.100 0.000 1.025 80 R HN 0.778 nan 8.270 nan 0.000 0.495 81 G N 0.169 108.995 108.800 0.042 0.000 2.179 81 G HA2 -0.272 3.665 3.960 -0.039 0.000 0.220 81 G HA3 -0.272 3.665 3.960 -0.039 0.000 0.220 81 G C -0.098 174.789 174.900 -0.023 0.000 0.990 81 G CA -0.452 44.643 45.100 -0.009 0.000 0.646 81 G HN 0.303 nan 8.290 nan 0.000 0.517 82 Y N 1.801 122.075 120.300 -0.044 0.000 2.480 82 Y HA 0.366 4.893 4.550 -0.039 0.000 0.338 82 Y C 1.162 177.038 175.900 -0.040 0.000 1.220 82 Y CA 0.664 58.747 58.100 -0.027 0.000 1.430 82 Y CB 0.577 39.023 38.460 -0.024 0.000 1.311 82 Y HN 0.566 nan 8.280 nan 0.000 0.575 83 N N -0.504 118.275 118.700 0.132 0.000 2.592 83 N HA 0.189 4.905 4.740 -0.039 0.000 0.292 83 N C -0.405 175.169 175.510 0.106 0.000 1.260 83 N CA -0.728 52.374 53.050 0.088 0.000 0.910 83 N CB 0.618 39.140 38.487 0.058 0.000 1.257 83 N HN 0.404 nan 8.380 nan 0.000 0.569 84 D N -0.613 119.840 120.400 0.088 0.000 2.363 84 D HA 0.023 4.639 4.640 -0.039 0.000 0.226 84 D C 0.287 176.530 176.300 -0.095 0.000 1.020 84 D CA 0.497 54.531 54.000 0.057 0.000 0.892 84 D CB -0.393 40.473 40.800 0.111 0.000 0.900 84 D HN 0.459 nan 8.370 nan 0.000 0.531 85 c N 0.300 118.921 118.600 0.036 0.000 2.673 85 c HA 0.171 4.718 4.570 -0.039 0.000 0.274 85 c C 1.516 175.757 174.090 0.251 0.000 1.276 85 c CA -0.207 56.222 56.329 0.167 0.000 1.701 85 c CB -0.779 41.873 42.510 0.238 0.000 1.836 85 c HN 0.257 nan 8.230 nan 0.000 0.596 86 E N 0.045 120.325 120.200 0.132 0.000 2.676 86 E HA 0.331 4.657 4.350 -0.039 0.000 0.222 86 E C -0.383 176.409 176.600 0.321 0.000 0.968 86 E CA 0.187 56.789 56.400 0.337 0.000 1.090 86 E CB 0.695 30.590 29.700 0.325 0.000 1.066 86 E HN 0.547 nan 8.360 nan 0.000 0.496 87 I N 0.737 121.282 120.570 -0.041 0.000 2.571 87 I HA 0.422 4.569 4.170 -0.039 0.000 0.289 87 I C -1.065 174.899 176.117 -0.256 0.000 1.115 87 I CA -0.755 60.622 61.300 0.128 0.000 1.045 87 I CB 1.228 39.456 38.000 0.379 0.000 1.238 87 I HN -0.162 nan 8.210 nan 0.000 0.424 88 F N 2.774 122.709 119.950 -0.025 0.000 2.626 88 F HA 0.885 5.388 4.527 -0.039 0.000 0.311 88 F C 0.425 175.800 175.800 -0.708 0.000 1.088 88 F CA -0.789 56.971 58.000 -0.400 0.000 0.949 88 F CB 2.601 41.482 39.000 -0.198 0.000 1.322 88 F HN 0.457 nan 8.300 nan 0.000 0.461 89 G N 0.361 108.665 108.800 -0.826 0.000 2.720 89 G HA2 0.562 4.499 3.960 -0.039 0.000 0.295 89 G HA3 0.562 4.499 3.960 -0.039 0.000 0.295 89 G C -2.519 172.061 174.900 -0.532 0.000 1.437 89 G CA -0.839 43.937 45.100 -0.539 0.000 0.886 89 G HN 0.673 nan 8.290 nan 0.000 0.509 90 V N 0.282 119.780 119.914 -0.694 0.000 2.735 90 V HA 0.797 4.894 4.120 -0.039 0.000 0.310 90 V C -0.297 175.726 176.094 -0.118 0.000 1.061 90 V CA -0.489 61.420 62.300 -0.650 0.000 0.913 90 V CB 2.382 33.382 31.823 -1.373 0.000 1.005 90 V HN 0.827 nan 8.190 nan 0.000 0.428 91 T N 6.730 121.308 114.554 0.039 0.000 2.744 91 T HA 0.328 4.655 4.350 -0.039 0.000 0.291 91 T C 0.038 174.912 174.700 0.291 0.000 0.957 91 T CA 0.208 62.428 62.100 0.200 0.000 1.002 91 T CB 0.406 69.308 68.868 0.056 0.000 0.919 91 T HN 0.785 nan 8.240 nan 0.000 0.468 92 Y N 2.197 122.719 120.300 0.369 0.000 2.467 92 Y HA 0.604 5.130 4.550 -0.040 0.000 0.250 92 Y C -0.155 175.880 175.900 0.225 0.000 1.155 92 Y CA -0.800 57.424 58.100 0.206 0.000 1.249 92 Y CB -0.077 38.363 38.460 -0.033 0.000 1.146 92 Y HN 0.312 nan 8.280 nan 0.000 0.524 93 L N 1.982 123.132 121.223 -0.121 0.000 2.322 93 L HA 0.467 4.783 4.340 -0.039 0.000 0.281 93 L C 0.415 176.933 176.870 -0.586 0.000 1.014 93 L CA -1.219 53.439 54.840 -0.304 0.000 0.815 93 L CB 1.879 43.775 42.059 -0.272 0.000 1.247 93 L HN 0.263 nan 8.230 nan 0.000 0.421 94 S N 0.462 115.527 115.700 -1.059 0.000 2.596 94 S HA 0.054 4.500 4.470 -0.039 0.000 0.260 94 S C 1.313 175.670 174.600 -0.404 0.000 1.336 94 S CA -0.080 57.504 58.200 -1.026 0.000 0.993 94 S CB 1.230 63.905 63.200 -0.874 0.000 0.923 94 S HN 0.760 nan 8.310 nan 0.000 0.567 95 S N 1.183 116.742 115.700 -0.235 0.000 2.370 95 S HA -0.191 4.255 4.470 -0.039 0.000 0.226 95 S C 2.042 176.573 174.600 -0.116 0.000 1.033 95 S CA 1.371 59.491 58.200 -0.132 0.000 1.011 95 S CB -1.575 61.581 63.200 -0.073 0.000 0.852 95 S HN 1.106 nan 8.310 nan 0.000 0.457 96 S N 2.028 117.653 115.700 -0.125 0.000 2.383 96 S HA -0.076 4.370 4.470 -0.039 0.000 0.227 96 S C 1.776 176.325 174.600 -0.084 0.000 1.026 96 S CA 0.979 59.127 58.200 -0.088 0.000 0.981 96 S CB -0.655 62.493 63.200 -0.086 0.000 0.818 96 S HN 0.670 nan 8.310 nan 0.000 0.472 97 E N 1.449 121.566 120.200 -0.139 0.000 2.110 97 E HA -0.164 4.163 4.350 -0.039 0.000 0.193 97 E C 2.404 178.975 176.600 -0.050 0.000 0.988 97 E CA 1.320 57.657 56.400 -0.105 0.000 0.804 97 E CB -0.245 29.347 29.700 -0.180 0.000 0.745 97 E HN 0.676 nan 8.360 nan 0.000 0.458 98 Q N -0.433 119.317 119.800 -0.082 0.000 2.170 98 Q HA -0.095 4.222 4.340 -0.039 0.000 0.203 98 Q C 2.057 178.083 176.000 0.043 0.000 0.976 98 Q CA 1.229 57.014 55.803 -0.031 0.000 0.858 98 Q CB -0.028 28.666 28.738 -0.074 0.000 0.907 98 Q HN 0.286 nan 8.270 nan 0.000 0.433 99 G N -0.869 107.948 108.800 0.027 0.000 3.042 99 G HA2 0.014 3.951 3.960 -0.039 0.000 0.212 99 G HA3 0.014 3.951 3.960 -0.039 0.000 0.212 99 G C 0.315 175.274 174.900 0.098 0.000 1.166 99 G CA -0.111 45.023 45.100 0.057 0.000 0.767 99 G HN 0.054 nan 8.290 nan 0.000 0.546 100 S N 0.247 116.017 115.700 0.117 0.000 2.235 100 S HA 0.497 4.944 4.470 -0.039 0.000 0.152 100 S C 1.300 176.041 174.600 0.236 0.000 1.649 100 S CA -0.059 58.260 58.200 0.198 0.000 1.277 100 S CB 0.988 64.316 63.200 0.214 0.000 1.299 100 S HN 0.391 nan 8.310 nan 0.000 0.388 101 A N 2.181 125.134 122.820 0.222 0.000 1.978 101 A HA -0.181 4.115 4.320 -0.039 0.000 0.220 101 A C 2.267 180.020 177.584 0.281 0.000 1.170 101 A CA 1.457 53.639 52.037 0.240 0.000 0.636 101 A CB -0.302 18.855 19.000 0.263 0.000 0.810 101 A HN 0.682 nan 8.150 nan 0.000 0.448 102 Q N -1.467 118.513 119.800 0.300 0.000 2.437 102 Q HA -0.138 4.179 4.340 -0.039 0.000 0.210 102 Q C 0.689 176.661 176.000 -0.047 0.000 0.972 102 Q CA 1.344 57.273 55.803 0.210 0.000 0.903 102 Q CB -0.540 28.312 28.738 0.190 0.000 0.967 102 Q HN 0.728 nan 8.270 nan 0.000 0.486 103 Y N 1.072 121.448 120.300 0.128 0.000 2.457 103 Y HA 0.253 4.778 4.550 -0.043 0.000 0.263 103 Y C 0.111 176.050 175.900 0.065 0.000 1.164 103 Y CA -0.524 57.639 58.100 0.105 0.000 1.274 103 Y CB 0.444 38.946 38.460 0.071 0.000 1.097 103 Y HN 0.090 nan 8.280 nan 0.000 0.523 104 N N 1.086 119.853 118.700 0.112 0.000 2.426 104 N HA 0.191 4.907 4.740 -0.039 0.000 0.275 104 N C -0.768 174.671 175.510 -0.118 0.000 1.019 104 N CA -0.193 52.817 53.050 -0.066 0.000 0.941 104 N CB 0.913 39.380 38.487 -0.034 0.000 1.123 104 N HN 0.250 nan 8.380 nan 0.000 0.486 105 Y N -1.356 118.791 120.300 -0.255 0.000 2.805 105 Y HA 0.565 5.094 4.550 -0.035 0.000 0.323 105 Y C -0.684 174.839 175.900 -0.628 0.000 1.279 105 Y CA -1.319 56.502 58.100 -0.465 0.000 1.103 105 Y CB 0.570 38.845 38.460 -0.309 0.000 1.324 105 Y HN 0.317 nan 8.280 nan 0.000 0.498 106 H N 0.822 119.605 119.070 -0.479 0.000 2.527 106 H HA 0.681 5.213 4.556 -0.040 0.000 0.321 106 H C -0.441 174.595 175.328 -0.488 0.000 1.087 106 H CA 0.125 55.771 56.048 -0.670 0.000 1.337 106 H CB 1.393 30.311 29.762 -1.406 0.000 1.440 106 H HN 0.839 nan 8.280 nan 0.000 0.490 107 S N 0.326 115.620 115.700 -0.677 0.000 2.611 107 S HA 0.166 4.612 4.470 -0.039 0.000 0.268 107 S C 0.857 174.577 174.600 -1.466 0.000 1.156 107 S CA -0.333 57.433 58.200 -0.724 0.000 0.817 107 S CB 0.775 63.808 63.200 -0.278 0.000 1.122 107 S HN 0.567 nan 8.310 nan 0.000 0.466 108 S N 0.295 115.391 115.700 -1.008 0.000 2.442 108 S HA -0.071 4.375 4.470 -0.039 0.000 0.236 108 S C 1.575 175.863 174.600 -0.519 0.000 1.007 108 S CA 1.633 59.269 58.200 -0.940 0.000 0.965 108 S CB -1.341 61.478 63.200 -0.635 0.000 0.773 108 S HN 0.805 nan 8.310 nan 0.000 0.504 109 T N 2.418 116.732 114.554 -0.399 0.000 2.720 109 T HA -0.051 4.275 4.350 -0.039 0.000 0.268 109 T C 1.768 176.347 174.700 -0.201 0.000 1.037 109 T CA 1.474 63.441 62.100 -0.223 0.000 1.144 109 T CB -0.186 68.570 68.868 -0.186 0.000 0.864 109 T HN 0.368 nan 8.240 nan 0.000 0.444 110 K N 0.399 120.593 120.400 -0.343 0.000 2.137 110 K HA 0.077 4.374 4.320 -0.039 0.000 0.202 110 K C 2.056 178.591 176.600 -0.108 0.000 1.052 110 K CA 0.860 57.017 56.287 -0.216 0.000 0.961 110 K CB -0.622 31.709 32.500 -0.282 0.000 0.741 110 K HN 0.442 nan 8.250 nan 0.000 0.452 111 Y N 1.230 121.443 120.300 -0.144 0.000 2.207 111 Y HA -0.086 4.440 4.550 -0.039 0.000 0.287 111 Y C 2.391 178.362 175.900 0.119 0.000 1.156 111 Y CA 0.472 58.549 58.100 -0.038 0.000 1.182 111 Y CB -1.366 37.032 38.460 -0.103 0.000 0.979 111 Y HN 0.019 nan 8.280 nan 0.000 0.521 112 A N 0.194 123.147 122.820 0.221 0.000 1.969 112 A HA -0.108 4.189 4.320 -0.039 0.000 0.218 112 A C 2.305 179.927 177.584 0.062 0.000 1.169 112 A CA 1.429 53.582 52.037 0.193 0.000 0.635 112 A CB -1.040 18.047 19.000 0.146 0.000 0.810 112 A HN 0.456 nan 8.150 nan 0.000 0.445 113 I N -0.435 120.162 120.570 0.045 0.000 2.202 113 I HA -0.247 3.900 4.170 -0.039 0.000 0.242 113 I C 2.280 178.426 176.117 0.049 0.000 1.091 113 I CA 1.339 62.660 61.300 0.034 0.000 1.368 113 I CB -0.336 37.694 38.000 0.050 0.000 1.058 113 I HN 0.284 nan 8.210 nan 0.000 0.410 114 I N 0.696 121.282 120.570 0.027 0.000 2.252 114 I HA -0.284 3.862 4.170 -0.039 0.000 0.245 114 I C 2.613 178.750 176.117 0.034 0.000 1.102 114 I CA 1.208 62.520 61.300 0.020 0.000 1.385 114 I CB -0.324 37.646 38.000 -0.049 0.000 1.064 114 I HN 0.167 nan 8.210 nan 0.000 0.414 115 K N 1.191 121.571 120.400 -0.034 0.000 2.002 115 K HA -0.154 4.142 4.320 -0.039 0.000 0.209 115 K C 1.969 178.470 176.600 -0.165 0.000 1.048 115 K CA 2.203 58.368 56.287 -0.204 0.000 0.930 115 K CB -0.724 31.373 32.500 -0.672 0.000 0.714 115 K HN 0.137 nan 8.250 nan 0.000 0.438 116 T N 0.473 114.957 114.554 -0.117 0.000 2.788 116 T HA -0.108 4.218 4.350 -0.039 0.000 0.268 116 T C 1.464 176.151 174.700 -0.022 0.000 1.044 116 T CA 1.412 63.464 62.100 -0.081 0.000 1.139 116 T CB -0.467 68.368 68.868 -0.054 0.000 0.867 116 T HN 0.260 nan 8.240 nan 0.000 0.454 117 F N 1.424 121.314 119.950 -0.099 0.000 2.134 117 F HA -0.015 4.489 4.527 -0.038 0.000 0.299 117 F C 1.968 177.722 175.800 -0.078 0.000 1.097 117 F CA 0.834 58.795 58.000 -0.065 0.000 1.264 117 F CB -0.405 38.580 39.000 -0.025 0.000 1.001 117 F HN 0.088 nan 8.300 nan 0.000 0.479 118 I N 0.082 120.659 120.570 0.012 0.000 2.163 118 I HA -0.344 3.802 4.170 -0.039 0.000 0.243 118 I C 2.046 178.060 176.117 -0.172 0.000 1.085 118 I CA 1.628 62.867 61.300 -0.100 0.000 1.347 118 I CB -0.615 37.350 38.000 -0.059 0.000 1.044 118 I HN 0.086 nan 8.210 nan 0.000 0.408 119 D N 0.925 121.237 120.400 -0.146 0.000 2.123 119 D HA -0.164 4.453 4.640 -0.039 0.000 0.196 119 D C 2.172 178.381 176.300 -0.151 0.000 0.992 119 D CA 1.131 55.049 54.000 -0.138 0.000 0.833 119 D CB -0.227 40.496 40.800 -0.127 0.000 0.954 119 D HN 0.248 nan 8.370 nan 0.000 0.455 120 K N 0.525 120.810 120.400 -0.192 0.000 2.097 120 K HA -0.013 4.284 4.320 -0.039 0.000 0.205 120 K C 2.263 178.782 176.600 -0.134 0.000 1.050 120 K CA 0.223 56.407 56.287 -0.171 0.000 0.938 120 K CB -0.463 31.874 32.500 -0.271 0.000 0.718 120 K HN 0.113 nan 8.250 nan 0.000 0.442 121 V N 1.767 121.442 119.914 -0.399 0.000 2.358 121 V HA -0.217 3.879 4.120 -0.039 0.000 0.246 121 V C 2.226 178.096 176.094 -0.373 0.000 1.047 121 V CA 1.627 63.515 62.300 -0.687 0.000 1.035 121 V CB -0.360 30.853 31.823 -1.017 0.000 0.658 121 V HN 0.305 nan 8.190 nan 0.000 0.452 122 K N 0.330 120.585 120.400 -0.241 0.000 2.063 122 K HA -0.147 4.150 4.320 -0.039 0.000 0.208 122 K C 2.270 178.819 176.600 -0.085 0.000 1.048 122 K CA 1.581 57.785 56.287 -0.137 0.000 0.928 122 K CB -0.410 32.028 32.500 -0.103 0.000 0.713 122 K HN 0.481 nan 8.250 nan 0.000 0.442 123 A N 0.396 123.178 122.820 -0.065 0.000 1.929 123 A HA -0.173 4.124 4.320 -0.039 0.000 0.216 123 A C 2.038 179.633 177.584 0.018 0.000 1.176 123 A CA 1.075 53.098 52.037 -0.024 0.000 0.628 123 A CB -0.670 18.317 19.000 -0.020 0.000 0.816 123 A HN 0.413 nan 8.150 nan 0.000 0.444 124 Y N 1.792 122.048 120.300 -0.074 0.000 2.181 124 Y HA -0.208 4.319 4.550 -0.039 0.000 0.288 124 Y C 2.698 178.582 175.900 -0.026 0.000 1.146 124 Y CA 2.427 60.520 58.100 -0.011 0.000 1.164 124 Y CB -0.349 38.146 38.460 0.058 0.000 0.982 124 Y HN 0.409 nan 8.280 nan 0.000 0.515 125 T N -3.341 111.195 114.554 -0.030 0.000 3.081 125 T HA 0.226 4.553 4.350 -0.039 0.000 0.255 125 T C 1.587 176.242 174.700 -0.074 0.000 1.113 125 T CA 0.474 62.538 62.100 -0.060 0.000 1.082 125 T CB -0.548 68.327 68.868 0.012 0.000 0.939 125 T HN 0.674 nan 8.240 nan 0.000 0.506 126 G N 1.408 110.165 108.800 -0.071 0.000 2.225 126 G HA2 -0.253 3.683 3.960 -0.039 0.000 0.267 126 G HA3 -0.253 3.683 3.960 -0.039 0.000 0.267 126 G C -0.159 174.717 174.900 -0.039 0.000 1.024 126 G CA 0.399 45.466 45.100 -0.055 0.000 0.784 126 G HN 0.679 nan 8.290 nan 0.000 0.507 127 K N -0.725 119.653 120.400 -0.038 0.000 2.281 127 K HA 0.621 4.917 4.320 -0.039 0.000 0.242 127 K C 1.257 177.841 176.600 -0.027 0.000 0.971 127 K CA -0.186 56.086 56.287 -0.025 0.000 0.834 127 K CB 1.544 34.035 32.500 -0.014 0.000 1.181 127 K HN 0.240 nan 8.250 nan 0.000 0.435 128 S N 0.254 115.946 115.700 -0.013 0.000 2.524 128 S HA 0.090 4.536 4.470 -0.039 0.000 0.215 128 S C 0.246 174.845 174.600 -0.002 0.000 0.986 128 S CA -0.264 57.930 58.200 -0.010 0.000 0.911 128 S CB 0.241 63.440 63.200 -0.001 0.000 0.805 128 S HN 0.530 nan 8.310 nan 0.000 0.501 129 Q N 0.712 120.514 119.800 0.004 0.000 2.451 129 Q HA 0.687 5.004 4.340 -0.039 0.000 0.281 129 Q C -1.221 174.788 176.000 0.014 0.000 1.099 129 Q CA -1.030 54.783 55.803 0.016 0.000 0.806 129 Q CB 2.751 31.511 28.738 0.036 0.000 1.419 129 Q HN 0.298 nan 8.270 nan 0.000 0.427 130 V N -2.493 117.433 119.914 0.019 0.000 3.074 130 V HA 0.637 4.734 4.120 -0.039 0.000 0.314 130 V C -1.197 174.930 176.094 0.056 0.000 1.117 130 V CA -0.912 61.406 62.300 0.029 0.000 1.014 130 V CB 2.313 34.131 31.823 -0.007 0.000 1.057 130 V HN 0.624 nan 8.190 nan 0.000 0.438 131 D N 1.799 122.244 120.400 0.074 0.000 2.217 131 D HA 0.602 5.218 4.640 -0.039 0.000 0.243 131 D C -0.463 175.854 176.300 0.029 0.000 1.054 131 D CA 0.080 54.120 54.000 0.068 0.000 0.838 131 D CB 2.051 42.908 40.800 0.095 0.000 1.162 131 D HN 0.609 nan 8.370 nan 0.000 0.472 132 I N 1.638 122.185 120.570 -0.039 0.000 2.336 132 I HA 0.218 4.365 4.170 -0.039 0.000 0.292 132 I C -0.212 175.772 176.117 -0.220 0.000 0.991 132 I CA -0.859 60.349 61.300 -0.153 0.000 1.227 132 I CB 1.652 39.494 38.000 -0.264 0.000 1.366 132 I HN -0.083 nan 8.210 nan 0.000 0.466 133 V N 6.352 126.221 119.914 -0.074 0.000 2.326 133 V HA 0.606 4.702 4.120 -0.039 0.000 0.281 133 V C 0.215 176.387 176.094 0.131 0.000 1.015 133 V CA -0.385 61.945 62.300 0.051 0.000 0.823 133 V CB 1.117 33.079 31.823 0.232 0.000 1.009 133 V HN 0.831 nan 8.190 nan 0.000 0.436 134 A N 3.803 126.632 122.820 0.015 0.000 2.355 134 A HA 0.808 5.105 4.320 -0.039 0.000 0.324 134 A C -0.837 176.896 177.584 0.248 0.000 1.117 134 A CA -0.569 51.509 52.037 0.068 0.000 0.785 134 A CB 1.327 20.288 19.000 -0.065 0.000 1.254 134 A HN 0.898 nan 8.150 nan 0.000 0.453 135 H N 1.564 120.730 119.070 0.159 0.000 2.600 135 H HA 0.535 5.068 4.556 -0.038 0.000 0.357 135 H C 0.578 175.951 175.328 0.075 0.000 1.106 135 H CA 0.575 56.709 56.048 0.142 0.000 1.193 135 H CB 1.744 31.677 29.762 0.285 0.000 1.594 135 H HN 1.299 nan 8.280 nan 0.000 0.526 136 S N 3.135 118.488 115.700 -0.579 0.000 3.949 136 S HA -0.383 4.064 4.470 -0.039 0.000 0.626 136 S C 1.744 176.314 174.600 -0.050 0.000 2.168 136 S CA 2.007 59.920 58.200 -0.479 0.000 4.124 136 S CB -1.285 61.381 63.200 -0.889 0.000 0.220 136 S HN 0.886 nan 8.310 nan 0.000 0.750 137 M N 1.474 121.118 119.600 0.074 0.000 2.195 137 M HA -0.024 4.433 4.480 -0.039 0.000 0.260 137 M C 1.906 178.341 176.300 0.225 0.000 1.066 137 M CA 2.648 58.124 55.300 0.293 0.000 1.089 137 M CB -1.057 31.706 32.600 0.272 0.000 1.377 137 M HN 0.691 nan 8.290 nan 0.000 0.411 138 G N -0.483 108.400 108.800 0.137 0.000 2.448 138 G HA2 -0.135 3.801 3.960 -0.039 0.000 0.219 138 G HA3 -0.135 3.801 3.960 -0.039 0.000 0.219 138 G C 1.287 176.242 174.900 0.093 0.000 1.127 138 G CA 0.955 46.070 45.100 0.025 0.000 0.766 138 G HN 0.421 nan 8.290 nan 0.000 0.552 139 V N 1.900 121.934 119.914 0.200 0.000 2.237 139 V HA -0.210 3.887 4.120 -0.039 0.000 0.245 139 V C 3.238 179.581 176.094 0.414 0.000 1.046 139 V CA 2.443 64.962 62.300 0.365 0.000 1.007 139 V CB -0.757 31.273 31.823 0.345 0.000 0.638 139 V HN 0.581 nan 8.190 nan 0.000 0.445 140 S N -0.467 115.463 115.700 0.383 0.000 2.402 140 S HA -0.226 4.221 4.470 -0.039 0.000 0.229 140 S C 1.898 176.674 174.600 0.293 0.000 1.021 140 S CA 1.709 60.125 58.200 0.360 0.000 0.974 140 S CB -0.577 62.868 63.200 0.409 0.000 0.800 140 S HN 0.389 nan 8.310 nan 0.000 0.484 141 M N 2.450 122.205 119.600 0.258 0.000 2.159 141 M HA 0.031 4.488 4.480 -0.039 0.000 0.263 141 M C 2.139 178.457 176.300 0.029 0.000 1.063 141 M CA 1.313 56.678 55.300 0.108 0.000 1.110 141 M CB -0.827 31.615 32.600 -0.263 0.000 1.374 141 M HN 0.321 nan 8.290 nan 0.000 0.411 142 S N -0.069 115.674 115.700 0.073 0.000 2.371 142 S HA -0.001 4.445 4.470 -0.039 0.000 0.224 142 S C 1.813 176.477 174.600 0.107 0.000 1.029 142 S CA 1.095 59.355 58.200 0.100 0.000 0.978 142 S CB -0.447 62.889 63.200 0.227 0.000 0.833 142 S HN 0.479 nan 8.310 nan 0.000 0.466 143 L N 1.278 122.627 121.223 0.210 0.000 2.042 143 L HA -0.164 4.153 4.340 -0.039 0.000 0.210 143 L C 2.769 179.742 176.870 0.172 0.000 1.076 143 L CA 1.355 56.300 54.840 0.173 0.000 0.749 143 L CB -0.666 41.577 42.059 0.308 0.000 0.893 143 L HN 0.331 nan 8.230 nan 0.000 0.432 144 A N -0.769 122.100 122.820 0.081 0.000 1.969 144 A HA -0.154 4.143 4.320 -0.039 0.000 0.218 144 A C 2.343 179.621 177.584 -0.510 0.000 1.169 144 A CA 1.987 53.945 52.037 -0.132 0.000 0.635 144 A CB -0.761 17.965 19.000 -0.456 0.000 0.810 144 A HN 0.371 nan 8.150 nan 0.000 0.445 145 T N 0.727 114.973 114.554 -0.513 0.000 2.684 145 T HA -0.139 4.188 4.350 -0.039 0.000 0.267 145 T C 1.799 176.473 174.700 -0.044 0.000 1.036 145 T CA 1.650 63.594 62.100 -0.259 0.000 1.148 145 T CB -0.424 68.427 68.868 -0.027 0.000 0.863 145 T HN 0.391 nan 8.240 nan 0.000 0.436 146 L N 0.734 121.842 121.223 -0.192 0.000 2.083 146 L HA -0.128 4.189 4.340 -0.039 0.000 0.209 146 L C 3.059 179.858 176.870 -0.119 0.000 1.083 146 L CA 1.054 55.626 54.840 -0.447 0.000 0.752 146 L CB -0.551 40.682 42.059 -1.377 0.000 0.899 146 L HN 0.199 nan 8.230 nan 0.000 0.433 147 Q N -0.767 119.152 119.800 0.199 0.000 2.050 147 Q HA -0.240 4.076 4.340 -0.039 0.000 0.202 147 Q C 2.139 178.292 176.000 0.255 0.000 0.980 147 Q CA 1.787 57.853 55.803 0.438 0.000 0.840 147 Q CB -0.597 28.493 28.738 0.586 0.000 0.898 147 Q HN 0.477 nan 8.270 nan 0.000 0.424 148 Y N 0.012 120.256 120.300 -0.094 0.000 2.165 148 Y HA -0.269 4.258 4.550 -0.038 0.000 0.286 148 Y C 1.522 177.165 175.900 -0.429 0.000 1.155 148 Y CA 1.620 59.415 58.100 -0.508 0.000 1.164 148 Y CB -0.212 37.823 38.460 -0.708 0.000 0.978 148 Y HN 0.089 nan 8.280 nan 0.000 0.513 149 Y N -0.392 119.909 120.300 0.002 0.000 2.482 149 Y HA 0.115 4.642 4.550 -0.039 0.000 0.270 149 Y C 1.116 177.009 175.900 -0.013 0.000 1.152 149 Y CA 0.400 58.475 58.100 -0.041 0.000 1.292 149 Y CB -0.365 38.107 38.460 0.021 0.000 1.070 149 Y HN 0.123 nan 8.280 nan 0.000 0.528 150 N N 1.869 120.666 118.700 0.163 0.000 2.725 150 N HA -0.225 4.492 4.740 -0.039 0.000 0.251 150 N C -0.458 175.172 175.510 0.200 0.000 1.031 150 N CA 0.868 54.053 53.050 0.225 0.000 0.720 150 N CB -1.345 37.238 38.487 0.160 0.000 0.930 150 N HN 0.560 nan 8.380 nan 0.000 0.543 151 N N -1.418 117.357 118.700 0.124 0.000 2.321 151 N HA 0.059 4.776 4.740 -0.039 0.000 0.242 151 N C 1.023 176.566 175.510 0.055 0.000 1.141 151 N CA -0.388 52.706 53.050 0.073 0.000 0.864 151 N CB -0.703 37.795 38.487 0.018 0.000 1.100 151 N HN 0.400 nan 8.380 nan 0.000 0.510 152 W N 1.786 123.131 121.300 0.076 0.000 2.331 152 W HA -0.155 4.481 4.660 -0.040 0.000 0.291 152 W C 2.139 178.687 176.519 0.048 0.000 1.214 152 W CA 2.078 59.464 57.345 0.069 0.000 1.228 152 W CB -0.440 29.058 29.460 0.064 0.000 1.135 152 W HN 0.231 nan 8.180 nan 0.000 0.537 153 T N -4.102 110.605 114.554 0.256 0.000 3.098 153 T HA -0.077 4.250 4.350 -0.039 0.000 0.266 153 T C 1.470 176.233 174.700 0.105 0.000 1.145 153 T CA 1.259 63.453 62.100 0.157 0.000 1.092 153 T CB -0.420 68.513 68.868 0.109 0.000 0.908 153 T HN -0.054 nan 8.240 nan 0.000 0.526 154 S N 0.446 116.195 115.700 0.081 0.000 2.603 154 S HA 0.252 4.699 4.470 -0.039 0.000 0.220 154 S C 0.457 175.083 174.600 0.044 0.000 0.967 154 S CA -0.242 57.980 58.200 0.038 0.000 0.920 154 S CB -0.056 63.144 63.200 -0.001 0.000 0.773 154 S HN 0.417 nan 8.310 nan 0.000 0.529 155 V N 1.633 121.598 119.914 0.085 0.000 2.495 155 V HA 0.402 4.499 4.120 -0.039 0.000 0.298 155 V C 0.908 177.063 176.094 0.101 0.000 1.031 155 V CA -0.741 61.614 62.300 0.092 0.000 0.871 155 V CB 1.877 33.772 31.823 0.119 0.000 0.988 155 V HN 0.155 nan 8.190 nan 0.000 0.432 156 R N 3.448 123.998 120.500 0.083 0.000 2.051 156 R HA 0.267 4.583 4.340 -0.039 0.000 0.218 156 R C 0.272 176.623 176.300 0.085 0.000 1.188 156 R CA 0.543 56.692 56.100 0.080 0.000 0.992 156 R CB 0.376 30.723 30.300 0.079 0.000 0.883 156 R HN 0.594 nan 8.270 nan 0.000 0.444 157 K N 0.032 120.498 120.400 0.110 0.000 2.259 157 K HA 0.260 4.556 4.320 -0.039 0.000 0.249 157 K C -1.661 175.035 176.600 0.160 0.000 0.942 157 K CA -0.622 55.765 56.287 0.166 0.000 0.816 157 K CB 2.310 34.938 32.500 0.214 0.000 1.155 157 K HN -0.017 nan 8.250 nan 0.000 0.428 158 F N 3.616 123.580 119.950 0.024 0.000 2.499 158 F HA 0.468 4.972 4.527 -0.040 0.000 0.333 158 F C -1.043 174.935 175.800 0.298 0.000 1.138 158 F CA -0.790 57.249 58.000 0.065 0.000 0.945 158 F CB 0.815 39.730 39.000 -0.142 0.000 1.181 158 F HN 0.333 nan 8.300 nan 0.000 0.435 159 I N 5.373 125.971 120.570 0.046 0.000 2.355 159 I HA 0.222 4.369 4.170 -0.039 0.000 0.288 159 I C -0.754 175.476 176.117 0.188 0.000 0.999 159 I CA -0.809 60.634 61.300 0.238 0.000 1.163 159 I CB 1.501 39.557 38.000 0.094 0.000 1.316 159 I HN 0.520 nan 8.210 nan 0.000 0.454 160 N N 8.641 127.620 118.700 0.465 0.000 2.462 160 N HA 0.335 5.052 4.740 -0.039 0.000 0.242 160 N C -1.284 174.373 175.510 0.246 0.000 1.010 160 N CA -0.256 53.053 53.050 0.433 0.000 0.939 160 N CB 0.570 39.404 38.487 0.579 0.000 1.127 160 N HN 0.512 nan 8.380 nan 0.000 0.509 161 L N 3.170 124.511 121.223 0.197 0.000 2.264 161 L HA 0.525 4.842 4.340 -0.039 0.000 0.287 161 L C 0.797 177.723 176.870 0.094 0.000 1.039 161 L CA -0.890 54.044 54.840 0.157 0.000 0.829 161 L CB 0.875 43.074 42.059 0.234 0.000 1.211 161 L HN 0.745 nan 8.230 nan 0.000 0.427 162 A N 2.316 125.129 122.820 -0.012 0.000 2.822 162 A HA -0.136 4.161 4.320 -0.039 0.000 0.287 162 A C 0.853 178.375 177.584 -0.103 0.000 1.479 162 A CA 0.544 52.517 52.037 -0.106 0.000 0.779 162 A CB -2.137 16.726 19.000 -0.228 0.000 1.022 162 A HN 0.861 nan 8.150 nan 0.000 0.532 163 G N -0.972 107.814 108.800 -0.022 0.000 2.527 163 G HA2 0.547 4.484 3.960 -0.039 0.000 0.248 163 G HA3 0.547 4.484 3.960 -0.039 0.000 0.248 163 G C 0.818 175.718 174.900 -0.001 0.000 1.231 163 G CA 0.221 45.338 45.100 0.028 0.000 0.838 163 G HN 1.692 nan 8.290 nan 0.000 0.570 164 G N 0.764 109.591 108.800 0.045 0.000 3.581 164 G HA2 0.260 4.197 3.960 -0.039 0.000 0.255 164 G HA3 0.260 4.197 3.960 -0.039 0.000 0.255 164 G C 1.201 176.214 174.900 0.188 0.000 1.121 164 G CA -0.405 44.706 45.100 0.018 0.000 1.739 164 G HN 0.452 nan 8.290 nan 0.000 0.646 165 I N 0.301 120.915 120.570 0.073 0.000 2.194 165 I HA -0.144 4.003 4.170 -0.039 0.000 0.246 165 I C 2.189 178.340 176.117 0.056 0.000 1.093 165 I CA 1.355 62.677 61.300 0.037 0.000 1.355 165 I CB -0.329 37.566 38.000 -0.175 0.000 1.046 165 I HN 0.327 nan 8.210 nan 0.000 0.413 166 R N 0.460 120.979 120.500 0.032 0.000 2.552 166 R HA 0.387 4.704 4.340 -0.039 0.000 0.314 166 R C 0.655 177.021 176.300 0.109 0.000 1.041 166 R CA 0.409 56.539 56.100 0.051 0.000 1.076 166 R CB 0.328 30.640 30.300 0.019 0.000 1.290 166 R HN 0.402 nan 8.270 nan 0.000 0.563 167 G N 1.173 110.062 108.800 0.149 0.000 2.796 167 G HA2 -0.246 3.691 3.960 -0.039 0.000 0.571 167 G HA3 -0.246 3.691 3.960 -0.039 0.000 0.571 167 G C -0.806 174.138 174.900 0.074 0.000 1.370 167 G CA -0.984 44.215 45.100 0.165 0.000 0.856 167 G HN 0.119 nan 8.290 nan 0.000 0.538 168 L N 0.225 121.441 121.223 -0.011 0.000 2.305 168 L HA 0.410 4.727 4.340 -0.039 0.000 0.284 168 L C 0.712 177.601 176.870 0.032 0.000 1.013 168 L CA -1.023 53.789 54.840 -0.047 0.000 0.819 168 L CB 1.573 43.510 42.059 -0.202 0.000 1.227 168 L HN 0.633 nan 8.230 nan 0.000 0.417 169 Y N 0.521 120.756 120.300 -0.110 0.000 2.509 169 Y HA -0.153 4.375 4.550 -0.037 0.000 0.293 169 Y C 2.632 178.631 175.900 0.164 0.000 1.133 169 Y CA 0.719 58.825 58.100 0.011 0.000 1.283 169 Y CB -0.427 38.164 38.460 0.218 0.000 1.001 169 Y HN 0.731 nan 8.280 nan 0.000 0.555 170 S N -2.323 113.581 115.700 0.340 0.000 2.469 170 S HA -0.177 4.269 4.470 -0.039 0.000 0.238 170 S C 1.983 176.869 174.600 0.477 0.000 0.998 170 S CA 1.088 59.567 58.200 0.464 0.000 0.957 170 S CB -1.183 62.355 63.200 0.563 0.000 0.764 170 S HN 0.452 nan 8.310 nan 0.000 0.514 171 c N 0.503 119.188 118.600 0.141 0.000 2.481 171 c HA 0.192 4.738 4.570 -0.039 0.000 0.275 171 c C 2.157 176.232 174.090 -0.025 0.000 1.419 171 c CA -0.237 56.084 56.329 -0.013 0.000 1.773 171 c CB -1.746 40.610 42.510 -0.257 0.000 1.862 171 c HN 0.597 nan 8.230 nan 0.000 0.530 172 Y N -0.441 119.736 120.300 -0.205 0.000 2.165 172 Y HA -0.247 4.277 4.550 -0.043 0.000 0.286 172 Y C 2.401 178.482 175.900 0.301 0.000 1.155 172 Y CA 2.150 60.073 58.100 -0.294 0.000 1.164 172 Y CB -0.967 37.112 38.460 -0.634 0.000 0.978 172 Y HN 0.439 nan 8.280 nan 0.000 0.513 173 Y N -0.352 120.217 120.300 0.449 0.000 2.224 173 Y HA -0.226 4.311 4.550 -0.021 0.000 0.289 173 Y C 2.686 178.786 175.900 0.333 0.000 1.146 173 Y CA 2.019 60.378 58.100 0.432 0.000 1.182 173 Y CB -0.567 38.103 38.460 0.349 0.000 0.983 173 Y HN 0.045 nan 8.280 nan 0.000 0.524 174 T N 0.039 114.768 114.554 0.291 0.000 3.055 174 T HA 0.293 4.620 4.350 -0.039 0.000 0.265 174 T C 0.607 175.343 174.700 0.059 0.000 1.111 174 T CA 0.986 63.156 62.100 0.116 0.000 1.118 174 T CB -1.067 67.907 68.868 0.176 0.000 0.909 174 T HN 0.790 nan 8.240 nan 0.000 0.501 175 G N 0.148 109.059 108.800 0.185 0.000 2.707 175 G HA2 -0.185 3.752 3.960 -0.039 0.000 0.686 175 G HA3 -0.185 3.752 3.960 -0.039 0.000 0.686 175 G C -0.052 174.708 174.900 -0.233 0.000 1.315 175 G CA -0.134 44.974 45.100 0.014 0.000 0.832 175 G HN 0.531 nan 8.290 nan 0.000 0.573 176 Y N -2.389 117.481 120.300 -0.717 0.000 2.482 176 Y HA 0.629 5.176 4.550 -0.005 0.000 0.270 176 Y C 1.681 177.337 175.900 -0.406 0.000 1.152 176 Y CA 0.875 58.427 58.100 -0.913 0.000 1.292 176 Y CB 0.231 37.783 38.460 -1.513 0.000 1.070 176 Y HN 1.394 nan 8.280 nan 0.000 0.528 177 A N 0.678 123.146 122.820 -0.586 0.000 2.843 177 A HA 0.227 4.523 4.320 -0.039 0.000 0.248 177 A C -0.629 176.798 177.584 -0.262 0.000 0.904 177 A CA -0.565 51.261 52.037 -0.352 0.000 1.091 177 A CB -0.543 18.240 19.000 -0.361 0.000 1.208 177 A HN 0.267 nan 8.150 nan 0.000 0.476 178 N N 1.345 119.916 118.700 -0.215 0.000 2.401 178 N HA 0.354 5.070 4.740 -0.039 0.000 0.255 178 N C 1.114 176.562 175.510 -0.104 0.000 1.110 178 N CA 0.547 53.512 53.050 -0.142 0.000 0.949 178 N CB 1.376 39.797 38.487 -0.109 0.000 1.110 178 N HN 0.341 nan 8.380 nan 0.000 0.490 179 A N 3.541 126.322 122.820 -0.064 0.000 2.125 179 A HA -0.030 4.267 4.320 -0.039 0.000 0.219 179 A C 1.728 179.330 177.584 0.030 0.000 1.156 179 A CA 1.536 53.569 52.037 -0.006 0.000 0.671 179 A CB -0.268 18.746 19.000 0.022 0.000 0.794 179 A HN 0.694 nan 8.150 nan 0.000 0.459 180 A N -1.569 121.233 122.820 -0.030 0.000 2.251 180 A HA 0.579 4.875 4.320 -0.039 0.000 0.209 180 A C 1.054 178.414 177.584 -0.374 0.000 1.187 180 A CA 0.900 52.879 52.037 -0.097 0.000 0.823 180 A CB -0.294 18.703 19.000 -0.006 0.000 0.846 180 A HN 1.287 nan 8.150 nan 0.000 0.486 181 A N -0.029 122.628 122.820 -0.273 0.000 3.474 181 A HA 0.537 4.833 4.320 -0.039 0.000 0.251 181 A C -1.943 175.538 177.584 -0.172 0.000 1.062 181 A CA -0.405 51.489 52.037 -0.238 0.000 0.945 181 A CB 0.380 19.350 19.000 -0.051 0.000 1.296 181 A HN 0.103 nan 8.150 nan 0.000 0.592 182 P HA -0.106 nan 4.420 nan 0.000 0.230 182 P C 1.402 178.653 177.300 -0.081 0.000 1.158 182 P CA 1.330 64.358 63.100 -0.119 0.000 0.769 182 P CB 0.066 31.716 31.700 -0.083 0.000 0.807 183 T N -1.019 113.493 114.554 -0.069 0.000 2.849 183 T HA -0.125 4.201 4.350 -0.039 0.000 0.270 183 T C 1.341 175.948 174.700 -0.154 0.000 1.066 183 T CA 1.241 63.274 62.100 -0.113 0.000 1.130 183 T CB -0.710 68.044 68.868 -0.190 0.000 0.864 183 T HN 0.134 nan 8.240 nan 0.000 0.481 184 c N 1.909 120.401 118.600 -0.180 0.000 2.625 184 c HA 0.493 5.040 4.570 -0.039 0.000 0.285 184 c C 1.624 175.732 174.090 0.029 0.000 1.279 184 c CA -1.213 55.056 56.329 -0.099 0.000 1.698 184 c CB -1.595 40.845 42.510 -0.117 0.000 1.821 184 c HN 0.609 nan 8.230 nan 0.000 0.600 185 G N 1.480 110.250 108.800 -0.050 0.000 2.636 185 G HA2 0.381 4.318 3.960 -0.039 0.000 0.246 185 G HA3 0.381 4.318 3.960 -0.039 0.000 0.246 185 G C 0.612 175.530 174.900 0.031 0.000 1.216 185 G CA 0.394 45.462 45.100 -0.053 0.000 0.854 185 G HN 0.538 nan 8.290 nan 0.000 0.572 186 S N -0.362 115.340 115.700 0.003 0.000 2.298 186 S HA 0.267 4.714 4.470 -0.039 0.000 0.245 186 S C 0.511 175.153 174.600 0.070 0.000 1.230 186 S CA -0.351 57.862 58.200 0.022 0.000 1.009 186 S CB 0.101 63.226 63.200 -0.126 0.000 1.019 186 S HN 0.763 nan 8.310 nan 0.000 0.459 187 Q N 1.312 121.154 119.800 0.071 0.000 2.243 187 Q HA 0.215 4.531 4.340 -0.039 0.000 0.252 187 Q C -0.334 175.719 176.000 0.088 0.000 0.909 187 Q CA -0.544 55.340 55.803 0.135 0.000 0.922 187 Q CB 0.569 29.395 28.738 0.146 0.000 1.215 187 Q HN 0.649 nan 8.270 nan 0.000 0.427 188 N N 2.872 121.631 118.700 0.098 0.000 2.412 188 N HA -0.144 4.572 4.740 -0.039 0.000 0.254 188 N C 0.166 175.731 175.510 0.091 0.000 1.232 188 N CA 0.372 53.476 53.050 0.091 0.000 0.880 188 N CB 0.467 39.015 38.487 0.102 0.000 1.076 188 N HN 0.752 nan 8.380 nan 0.000 0.458 189 Y N 4.870 125.119 120.300 -0.085 0.000 2.293 189 Y HA -0.148 4.381 4.550 -0.035 0.000 0.291 189 Y C 0.807 176.565 175.900 -0.236 0.000 1.137 189 Y CA 1.535 59.499 58.100 -0.227 0.000 1.202 189 Y CB -0.009 38.189 38.460 -0.438 0.000 0.990 189 Y HN 0.641 nan 8.280 nan 0.000 0.537 190 Y N -1.061 119.281 120.300 0.070 0.000 2.476 190 Y HA 0.110 4.634 4.550 -0.043 0.000 0.283 190 Y C 0.681 176.588 175.900 0.011 0.000 1.109 190 Y CA 0.532 58.638 58.100 0.009 0.000 1.246 190 Y CB 0.058 38.579 38.460 0.101 0.000 1.068 190 Y HN -0.032 nan 8.280 nan 0.000 0.552 191 N N -0.353 118.464 118.700 0.194 0.000 2.573 191 N HA 0.112 4.828 4.740 -0.039 0.000 0.262 191 N C -0.166 175.454 175.510 0.183 0.000 1.029 191 N CA 0.054 53.222 53.050 0.197 0.000 0.882 191 N CB 1.331 39.947 38.487 0.214 0.000 1.204 191 N HN -0.140 nan 8.380 nan 0.000 0.519 192 S N 2.096 117.875 115.700 0.132 0.000 2.555 192 S HA -0.024 4.423 4.470 -0.039 0.000 0.230 192 S C 0.695 175.404 174.600 0.182 0.000 0.978 192 S CA 0.515 58.761 58.200 0.077 0.000 0.934 192 S CB -0.169 62.965 63.200 -0.110 0.000 0.766 192 S HN 0.588 nan 8.310 nan 0.000 0.533 193 Y N 1.513 122.060 120.300 0.412 0.000 2.468 193 Y HA 0.232 4.759 4.550 -0.039 0.000 0.268 193 Y C 0.658 176.763 175.900 0.342 0.000 1.177 193 Y CA -0.079 58.316 58.100 0.491 0.000 1.265 193 Y CB 0.180 38.953 38.460 0.522 0.000 1.103 193 Y HN 0.014 nan 8.280 nan 0.000 0.522 194 T N 2.971 117.735 114.554 0.350 0.000 2.758 194 T HA 0.506 4.832 4.350 -0.039 0.000 0.285 194 T C -0.879 173.932 174.700 0.185 0.000 0.981 194 T CA -0.351 61.861 62.100 0.187 0.000 0.965 194 T CB 0.162 69.105 68.868 0.125 0.000 0.927 194 T HN 0.143 nan 8.240 nan 0.000 0.448 195 F N 0.132 120.024 119.950 -0.097 0.000 2.693 195 F HA 0.836 5.339 4.527 -0.041 0.000 0.309 195 F C -0.143 175.599 175.800 -0.095 0.000 1.129 195 F CA -1.323 56.577 58.000 -0.168 0.000 0.948 195 F CB 0.696 39.490 39.000 -0.343 0.000 1.315 195 F HN 0.653 nan 8.300 nan 0.000 0.447 196 G N 0.201 108.982 108.800 -0.031 0.000 2.971 196 G HA2 0.486 4.423 3.960 -0.039 0.000 0.235 196 G HA3 0.486 4.423 3.960 -0.039 0.000 0.235 196 G C -1.168 173.673 174.900 -0.098 0.000 1.351 196 G CA -0.828 44.182 45.100 -0.150 0.000 1.039 196 G HN 0.558 nan 8.290 nan 0.000 0.563 197 F N -0.471 119.508 119.950 0.047 0.000 2.692 197 F HA 0.388 4.890 4.527 -0.042 0.000 0.303 197 F C 0.640 176.383 175.800 -0.096 0.000 1.114 197 F CA -1.025 56.973 58.000 -0.004 0.000 1.361 197 F CB -0.160 38.762 39.000 -0.130 0.000 1.063 197 F HN 0.117 nan 8.300 nan 0.000 0.550 198 F N 3.333 123.235 119.950 -0.080 0.000 2.578 198 F HA 0.185 4.692 4.527 -0.032 0.000 0.381 198 F C -2.022 173.592 175.800 -0.309 0.000 1.069 198 F CA -2.650 55.190 58.000 -0.267 0.000 1.231 198 F CB 0.213 39.059 39.000 -0.256 0.000 1.086 198 F HN -0.163 nan 8.300 nan 0.000 0.564 199 P HA -0.009 nan 4.420 nan 0.000 0.268 199 P C -1.043 176.037 177.300 -0.366 0.000 1.204 199 P CA -0.137 62.649 63.100 -0.523 0.000 0.768 199 P CB 0.518 31.723 31.700 -0.826 0.000 0.842 200 E N 2.408 122.445 120.200 -0.272 0.000 2.392 200 E HA 0.404 4.730 4.350 -0.039 0.000 0.264 200 E C 0.509 176.768 176.600 -0.569 0.000 1.024 200 E CA 0.179 56.317 56.400 -0.437 0.000 0.903 200 E CB -0.052 29.428 29.700 -0.367 0.000 0.963 200 E HN 0.668 nan 8.360 nan 0.000 0.432 201 G N 3.094 111.238 108.800 -1.092 0.000 2.298 201 G HA2 -0.173 3.764 3.960 -0.039 0.000 0.309 201 G HA3 -0.173 3.764 3.960 -0.039 0.000 0.309 201 G C -1.572 172.856 174.900 -0.786 0.000 1.279 201 G CA -0.615 43.773 45.100 -1.186 0.000 1.042 201 G HN 0.575 nan 8.290 nan 0.000 0.480 202 W N 0.112 121.332 121.300 -0.134 0.000 2.251 202 W HA 0.532 5.167 4.660 -0.042 0.000 0.327 202 W C -0.160 176.486 176.519 0.211 0.000 1.361 202 W CA 0.401 57.822 57.345 0.126 0.000 1.234 202 W CB 0.547 30.125 29.460 0.198 0.000 1.212 202 W HN 0.520 nan 8.180 nan 0.000 0.557 203 Y N 6.304 126.844 120.300 0.400 0.000 2.594 203 Y HA 0.237 4.756 4.550 -0.051 0.000 0.338 203 Y C -0.177 176.000 175.900 0.462 0.000 1.019 203 Y CA -1.918 56.396 58.100 0.358 0.000 1.306 203 Y CB -0.782 37.953 38.460 0.458 0.000 1.094 203 Y HN 0.618 nan 8.280 nan 0.000 0.534 204 Y N 1.715 122.158 120.300 0.238 0.000 2.850 204 Y HA -0.381 4.149 4.550 -0.034 0.000 0.469 204 Y C 1.913 177.918 175.900 0.175 0.000 1.165 204 Y CA 1.677 59.826 58.100 0.082 0.000 2.638 204 Y CB -1.415 36.981 38.460 -0.107 0.000 1.196 204 Y HN 0.579 nan 8.280 nan 0.000 0.625 205 G N 0.268 109.265 108.800 0.328 0.000 3.383 205 G HA2 0.441 4.378 3.960 -0.039 0.000 0.251 205 G HA3 0.441 4.378 3.960 -0.039 0.000 0.251 205 G C -0.616 174.572 174.900 0.479 0.000 1.203 205 G CA 0.569 45.856 45.100 0.313 0.000 0.852 205 G HN 0.892 nan 8.290 nan 0.000 0.531 206 V N -4.175 116.066 119.914 0.545 0.000 2.735 206 V HA 0.782 4.879 4.120 -0.039 0.000 0.310 206 V C -1.395 174.905 176.094 0.344 0.000 1.061 206 V CA -2.125 60.440 62.300 0.441 0.000 0.913 206 V CB 1.960 33.963 31.823 0.299 0.000 1.005 206 V HN 0.171 nan 8.190 nan 0.000 0.428 207 W N 4.083 125.219 121.300 -0.273 0.000 2.314 207 W HA 0.723 5.360 4.660 -0.038 0.000 0.310 207 W C -0.737 175.564 176.519 -0.363 0.000 1.075 207 W CA -0.603 56.357 57.345 -0.642 0.000 1.253 207 W CB 1.581 30.276 29.460 -1.274 0.000 1.238 207 W HN 0.650 nan 8.180 nan 0.000 0.440 208 V N 6.058 125.628 119.914 -0.575 0.000 2.383 208 V HA 0.164 4.260 4.120 -0.039 0.000 0.275 208 V C 0.431 176.107 176.094 -0.697 0.000 1.036 208 V CA -0.663 61.293 62.300 -0.572 0.000 0.889 208 V CB 1.024 32.492 31.823 -0.591 0.000 0.985 208 V HN 0.527 nan 8.190 nan 0.000 0.459 209 S N 4.601 120.112 115.700 -0.316 0.000 2.505 209 S HA 0.288 4.735 4.470 -0.039 0.000 0.276 209 S C 0.022 174.514 174.600 -0.179 0.000 1.274 209 S CA -0.270 57.833 58.200 -0.162 0.000 1.053 209 S CB -0.134 63.114 63.200 0.079 0.000 0.919 209 S HN 0.823 nan 8.310 nan 0.000 0.490 210 N N 5.411 124.006 118.700 -0.174 0.000 2.751 210 N HA 0.347 5.063 4.740 -0.039 0.000 0.238 210 N C -2.533 172.918 175.510 -0.097 0.000 1.351 210 N CA -1.530 51.476 53.050 -0.074 0.000 0.751 210 N CB 1.471 39.938 38.487 -0.034 0.000 1.342 210 N HN 0.210 nan 8.380 nan 0.000 0.540 211 P HA -0.063 nan 4.420 nan 0.000 0.217 211 P C 0.838 177.925 177.300 -0.355 0.000 1.148 211 P CA 1.263 64.199 63.100 -0.273 0.000 0.828 211 P CB 0.103 31.553 31.700 -0.417 0.000 0.783 212 W N -0.195 120.868 121.300 -0.395 0.000 2.358 212 W HA -0.129 4.507 4.660 -0.040 0.000 0.303 212 W C 2.334 178.683 176.519 -0.284 0.000 1.208 212 W CA 2.112 59.151 57.345 -0.510 0.000 1.274 212 W CB -1.865 26.879 29.460 -1.194 0.000 1.138 212 W HN 0.031 nan 8.180 nan 0.000 0.515 213 T N -3.331 111.229 114.554 0.010 0.000 3.060 213 T HA 0.386 4.713 4.350 -0.039 0.000 0.249 213 T C 1.048 175.734 174.700 -0.024 0.000 1.079 213 T CA 0.348 62.464 62.100 0.027 0.000 1.013 213 T CB -0.359 68.539 68.868 0.050 0.000 0.975 213 T HN 0.023 nan 8.240 nan 0.000 0.518 214 G N 0.842 109.602 108.800 -0.067 0.000 2.543 214 G HA2 0.524 4.461 3.960 -0.039 0.000 0.267 214 G HA3 0.524 4.461 3.960 -0.039 0.000 0.267 214 G C -0.881 173.991 174.900 -0.046 0.000 1.406 214 G CA -0.639 44.425 45.100 -0.060 0.000 1.048 214 G HN 0.356 nan 8.290 nan 0.000 0.548 215 S N -2.204 113.482 115.700 -0.022 0.000 2.503 215 S HA 0.548 4.994 4.470 -0.039 0.000 0.301 215 S C 0.787 175.364 174.600 -0.039 0.000 1.087 215 S CA 0.762 58.947 58.200 -0.026 0.000 1.042 215 S CB 1.030 64.233 63.200 0.004 0.000 1.043 215 S HN 2.216 nan 8.310 nan 0.000 0.489 216 G N 2.389 111.148 108.800 -0.068 0.000 2.199 216 G HA2 -0.204 3.733 3.960 -0.039 0.000 0.254 216 G HA3 -0.204 3.733 3.960 -0.039 0.000 0.254 216 G C 0.188 175.024 174.900 -0.106 0.000 0.982 216 G CA 0.346 45.402 45.100 -0.075 0.000 0.632 216 G HN 0.905 nan 8.290 nan 0.000 0.529 217 S N -0.448 115.166 115.700 -0.143 0.000 2.722 217 S HA 0.612 5.059 4.470 -0.039 0.000 0.292 217 S C 1.533 175.988 174.600 -0.242 0.000 1.135 217 S CA 0.189 58.276 58.200 -0.190 0.000 1.003 217 S CB 1.588 64.651 63.200 -0.229 0.000 1.067 217 S HN 0.295 nan 8.310 nan 0.000 0.546 218 T N 2.413 116.811 114.554 -0.260 0.000 2.699 218 T HA -0.117 4.209 4.350 -0.039 0.000 0.268 218 T C 1.074 175.552 174.700 -0.370 0.000 1.036 218 T CA 1.462 63.399 62.100 -0.271 0.000 1.147 218 T CB -0.283 68.438 68.868 -0.246 0.000 0.862 218 T HN 0.434 nan 8.240 nan 0.000 0.446 219 N N 1.133 119.479 118.700 -0.590 0.000 2.268 219 N HA 0.146 4.862 4.740 -0.039 0.000 0.204 219 N C -0.304 174.764 175.510 -0.736 0.000 1.124 219 N CA 0.015 52.500 53.050 -0.942 0.000 0.838 219 N CB 0.227 37.509 38.487 -2.008 0.000 0.994 219 N HN 0.182 nan 8.380 nan 0.000 0.489 220 S N 1.194 116.639 115.700 -0.426 0.000 2.481 220 S HA 0.128 4.574 4.470 -0.039 0.000 0.282 220 S C 1.683 176.207 174.600 -0.126 0.000 1.243 220 S CA -0.104 57.948 58.200 -0.248 0.000 1.078 220 S CB 0.603 63.698 63.200 -0.175 0.000 0.916 220 S HN 0.226 nan 8.310 nan 0.000 0.495 221 M N 3.055 122.643 119.600 -0.021 0.000 2.159 221 M HA -0.167 4.289 4.480 -0.039 0.000 0.263 221 M C 2.372 178.754 176.300 0.136 0.000 1.063 221 M CA 1.422 56.786 55.300 0.107 0.000 1.110 221 M CB -0.348 32.361 32.600 0.183 0.000 1.374 221 M HN 0.666 nan 8.290 nan 0.000 0.411 222 R N -0.308 120.233 120.500 0.068 0.000 2.237 222 R HA -0.098 4.218 4.340 -0.039 0.000 0.219 222 R C 0.296 176.645 176.300 0.082 0.000 1.080 222 R CA 1.364 57.529 56.100 0.108 0.000 0.995 222 R CB -0.352 29.954 30.300 0.012 0.000 0.875 222 R HN 0.293 nan 8.270 nan 0.000 0.462 223 D N 0.250 120.628 120.400 -0.036 0.000 2.398 223 D HA 0.135 4.752 4.640 -0.039 0.000 0.210 223 D C 1.521 177.679 176.300 -0.237 0.000 1.094 223 D CA 0.134 54.057 54.000 -0.127 0.000 0.839 223 D CB 0.237 40.960 40.800 -0.128 0.000 0.963 223 D HN 0.246 nan 8.370 nan 0.000 0.506 224 M N 0.586 120.030 119.600 -0.261 0.000 2.159 224 M HA -0.080 4.376 4.480 -0.039 0.000 0.263 224 M C -0.760 175.135 176.300 -0.675 0.000 1.063 224 M CA 1.631 56.684 55.300 -0.412 0.000 1.110 224 M CB -1.182 31.258 32.600 -0.266 0.000 1.374 224 M HN -0.074 nan 8.290 nan 0.000 0.411 225 P HA -0.133 nan 4.420 nan 0.000 0.216 225 P C 0.977 177.991 177.300 -0.477 0.000 1.150 225 P CA 1.750 64.208 63.100 -1.069 0.000 0.837 225 P CB -0.150 30.769 31.700 -1.302 0.000 0.786 226 A N -0.544 122.052 122.820 -0.373 0.000 2.121 226 A HA -0.157 4.139 4.320 -0.039 0.000 0.218 226 A C 1.938 179.387 177.584 -0.225 0.000 1.154 226 A CA 1.389 53.282 52.037 -0.240 0.000 0.679 226 A CB -0.810 18.075 19.000 -0.192 0.000 0.795 226 A HN 0.201 nan 8.150 nan 0.000 0.458 227 K N -1.042 119.183 120.400 -0.291 0.000 2.323 227 K HA 0.096 4.392 4.320 -0.039 0.000 0.197 227 K C 0.037 176.447 176.600 -0.317 0.000 1.043 227 K CA 0.221 56.338 56.287 -0.283 0.000 0.997 227 K CB 0.347 32.659 32.500 -0.314 0.000 0.807 227 K HN 0.101 nan 8.250 nan 0.000 0.497 228 R N 1.610 121.893 120.500 -0.362 0.000 3.057 228 R HA 0.093 4.410 4.340 -0.039 0.000 0.291 228 R C 0.582 176.832 176.300 -0.083 0.000 1.394 228 R CA 0.033 55.934 56.100 -0.331 0.000 1.630 228 R CB 0.225 30.100 30.300 -0.708 0.000 1.268 228 R HN 0.175 nan 8.270 nan 0.000 0.621 229 T N -3.096 111.409 114.554 -0.081 0.000 3.085 229 T HA -0.001 4.325 4.350 -0.039 0.000 0.263 229 T C 1.599 176.305 174.700 0.009 0.000 1.127 229 T CA 0.894 62.976 62.100 -0.031 0.000 1.103 229 T CB 0.258 69.095 68.868 -0.050 0.000 0.921 229 T HN 0.243 nan 8.240 nan 0.000 0.510 230 A N 0.828 123.657 122.820 0.015 0.000 2.218 230 A HA 0.509 4.806 4.320 -0.039 0.000 0.209 230 A C 0.911 178.522 177.584 0.045 0.000 1.168 230 A CA -0.150 51.906 52.037 0.032 0.000 0.804 230 A CB -0.096 18.926 19.000 0.036 0.000 0.834 230 A HN 0.423 nan 8.150 nan 0.000 0.482 231 V N 1.096 121.039 119.914 0.049 0.000 2.465 231 V HA 0.291 4.388 4.120 -0.039 0.000 0.279 231 V C 0.217 176.249 176.094 -0.103 0.000 1.045 231 V CA -0.370 61.905 62.300 -0.042 0.000 0.938 231 V CB 1.485 33.242 31.823 -0.110 0.000 0.986 231 V HN 0.276 nan 8.190 nan 0.000 0.467 232 S N 4.792 120.434 115.700 -0.096 0.000 2.475 232 S HA 0.652 5.099 4.470 -0.039 0.000 0.281 232 S C -0.644 173.846 174.600 -0.184 0.000 1.198 232 S CA -0.196 57.961 58.200 -0.071 0.000 1.063 232 S CB 0.268 63.505 63.200 0.061 0.000 0.972 232 S HN 0.439 nan 8.310 nan 0.000 0.486 233 F N 2.314 122.158 119.950 -0.177 0.000 2.480 233 F HA 0.596 5.100 4.527 -0.039 0.000 0.329 233 F C -0.320 175.336 175.800 -0.240 0.000 1.091 233 F CA -0.729 57.239 58.000 -0.053 0.000 0.972 233 F CB 1.208 40.013 39.000 -0.324 0.000 1.150 233 F HN 0.481 nan 8.300 nan 0.000 0.467 234 Y N -0.267 120.322 120.300 0.482 0.000 2.524 234 Y HA 0.614 5.140 4.550 -0.039 0.000 0.347 234 Y C -0.350 175.819 175.900 0.449 0.000 1.005 234 Y CA -1.045 57.279 58.100 0.373 0.000 1.025 234 Y CB 2.608 41.210 38.460 0.236 0.000 1.275 234 Y HN 0.379 nan 8.280 nan 0.000 0.460 235 T N 3.890 118.731 114.554 0.477 0.000 2.886 235 T HA 0.625 4.952 4.350 -0.039 0.000 0.292 235 T C -1.054 173.742 174.700 0.161 0.000 1.012 235 T CA -0.706 61.594 62.100 0.333 0.000 0.982 235 T CB 0.892 69.952 68.868 0.321 0.000 1.018 235 T HN 0.366 nan 8.240 nan 0.000 0.451 236 L N 2.206 123.464 121.223 0.057 0.000 2.365 236 L HA 0.813 5.129 4.340 -0.039 0.000 0.273 236 L C -0.055 176.699 176.870 -0.193 0.000 1.000 236 L CA -0.769 54.019 54.840 -0.087 0.000 0.819 236 L CB 2.050 44.060 42.059 -0.083 0.000 1.284 236 L HN 0.601 nan 8.230 nan 0.000 0.418 237 S N 0.902 116.366 115.700 -0.394 0.000 2.569 237 S HA 0.694 5.140 4.470 -0.039 0.000 0.280 237 S C 0.220 174.609 174.600 -0.353 0.000 1.111 237 S CA 0.009 57.928 58.200 -0.469 0.000 0.887 237 S CB 2.052 64.614 63.200 -1.063 0.000 1.095 237 S HN 0.679 nan 8.310 nan 0.000 0.476 238 A N 2.598 125.292 122.820 -0.211 0.000 2.308 238 A HA 0.600 4.896 4.320 -0.039 0.000 0.217 238 A C 1.489 179.007 177.584 -0.110 0.000 1.216 238 A CA 0.766 52.734 52.037 -0.115 0.000 0.864 238 A CB -1.383 17.607 19.000 -0.017 0.000 0.902 238 A HN 2.018 nan 8.150 nan 0.000 0.499 239 G N -0.064 108.614 108.800 -0.204 0.000 2.611 239 G HA2 -0.369 3.567 3.960 -0.039 0.000 0.301 239 G HA3 -0.369 3.567 3.960 -0.039 0.000 0.301 239 G C 0.517 175.282 174.900 -0.225 0.000 1.233 239 G CA 0.685 45.648 45.100 -0.229 0.000 0.993 239 G HN 0.480 nan 8.290 nan 0.000 0.553 240 F N 1.465 121.369 119.950 -0.076 0.000 2.641 240 F HA 0.168 4.671 4.527 -0.040 0.000 0.298 240 F C 2.463 178.277 175.800 0.024 0.000 1.146 240 F CA 1.658 59.584 58.000 -0.123 0.000 1.464 240 F CB -0.052 38.947 39.000 -0.002 0.000 1.101 240 F HN 0.188 nan 8.300 nan 0.000 0.585 241 K N -0.493 120.023 120.400 0.194 0.000 2.444 241 K HA -0.025 4.272 4.320 -0.039 0.000 0.193 241 K C 0.193 176.869 176.600 0.128 0.000 1.024 241 K CA 0.127 56.516 56.287 0.170 0.000 1.077 241 K CB -0.154 32.429 32.500 0.139 0.000 0.833 241 K HN -0.073 nan 8.250 nan 0.000 0.517 242 D N 1.502 121.950 120.400 0.080 0.000 2.365 242 D HA -0.042 4.575 4.640 -0.039 0.000 0.237 242 D C 0.905 177.241 176.300 0.060 0.000 1.190 242 D CA -0.014 54.033 54.000 0.079 0.000 0.867 242 D CB 0.912 41.734 40.800 0.037 0.000 1.050 242 D HN 0.146 nan 8.370 nan 0.000 0.491 243 Q N 3.117 122.959 119.800 0.071 0.000 2.224 243 Q HA -0.087 4.230 4.340 -0.039 0.000 0.203 243 Q C 1.287 177.229 176.000 -0.098 0.000 0.970 243 Q CA 0.973 56.788 55.803 0.020 0.000 0.865 243 Q CB -0.419 28.337 28.738 0.031 0.000 0.922 243 Q HN 0.346 nan 8.270 nan 0.000 0.445 244 V N 1.243 121.038 119.914 -0.199 0.000 2.488 244 V HA -0.055 4.042 4.120 -0.039 0.000 0.246 244 V C 2.320 178.361 176.094 -0.089 0.000 1.046 244 V CA 1.811 63.918 62.300 -0.322 0.000 1.053 244 V CB -0.619 30.689 31.823 -0.859 0.000 0.679 244 V HN 0.571 nan 8.190 nan 0.000 0.458 245 G N -2.187 106.564 108.800 -0.081 0.000 2.510 245 G HA2 -0.140 3.796 3.960 -0.039 0.000 0.212 245 G HA3 -0.140 3.796 3.960 -0.039 0.000 0.212 245 G C 1.290 176.215 174.900 0.042 0.000 1.151 245 G CA 0.976 46.059 45.100 -0.028 0.000 0.817 245 G HN 0.526 nan 8.290 nan 0.000 0.534 246 c N 1.838 120.458 118.600 0.033 0.000 2.780 246 c HA 0.654 5.201 4.570 -0.039 0.000 0.287 246 c C 1.631 175.879 174.090 0.263 0.000 1.288 246 c CA -0.749 55.623 56.329 0.071 0.000 1.713 246 c CB -0.983 41.466 42.510 -0.102 0.000 1.955 246 c HN 0.478 nan 8.230 nan 0.000 0.613 247 A N 1.447 124.392 122.820 0.209 0.000 2.797 247 A HA 0.494 4.790 4.320 -0.039 0.000 0.296 247 A C 0.372 178.151 177.584 0.325 0.000 1.580 247 A CA 0.731 52.892 52.037 0.206 0.000 1.277 247 A CB -0.301 18.687 19.000 -0.020 0.000 1.101 247 A HN 0.461 nan 8.150 nan 0.000 0.562 248 T N -0.201 114.600 114.554 0.412 0.000 2.886 248 T HA 0.555 4.882 4.350 -0.039 0.000 0.330 248 T C 0.422 175.374 174.700 0.422 0.000 1.488 248 T CA 0.406 62.771 62.100 0.440 0.000 1.054 248 T CB 1.202 70.402 68.868 0.553 0.000 1.348 248 T HN 0.943 nan 8.240 nan 0.000 0.489 249 A N 1.361 124.371 122.820 0.318 0.000 1.988 249 A HA 0.371 4.668 4.320 -0.039 0.000 0.201 249 A C 2.159 179.880 177.584 0.228 0.000 1.410 249 A CA 1.079 53.247 52.037 0.218 0.000 0.832 249 A CB -0.518 18.538 19.000 0.094 0.000 0.981 249 A HN 0.722 nan 8.150 nan 0.000 0.492 250 S N -0.641 115.209 115.700 0.250 0.000 2.447 250 S HA 0.054 4.501 4.470 -0.039 0.000 0.233 250 S C 0.117 174.589 174.600 -0.213 0.000 1.006 250 S CA 0.870 59.098 58.200 0.046 0.000 0.957 250 S CB -0.319 62.964 63.200 0.138 0.000 0.773 250 S HN 0.460 nan 8.310 nan 0.000 0.507 251 F N -0.057 120.004 119.950 0.186 0.000 2.761 251 F HA 0.311 4.814 4.527 -0.040 0.000 0.367 251 F C 0.882 176.929 175.800 0.411 0.000 1.386 251 F CA -1.087 56.991 58.000 0.131 0.000 1.177 251 F CB 0.102 38.993 39.000 -0.182 0.000 1.092 251 F HN 0.230 nan 8.300 nan 0.000 0.517 252 W N 1.584 123.072 121.300 0.314 0.000 2.354 252 W HA 0.017 4.652 4.660 -0.042 0.000 0.315 252 W C 1.045 177.805 176.519 0.403 0.000 1.206 252 W CA 1.458 59.000 57.345 0.329 0.000 1.290 252 W CB -0.109 29.450 29.460 0.165 0.000 1.152 252 W HN 0.105 nan 8.180 nan 0.000 0.489 253 A N 0.745 123.839 122.820 0.456 0.000 2.546 253 A HA 0.318 4.614 4.320 -0.039 0.000 0.243 253 A C 1.183 178.948 177.584 0.303 0.000 1.063 253 A CA 1.469 53.715 52.037 0.347 0.000 0.757 253 A CB -0.619 18.548 19.000 0.279 0.000 0.991 253 A HN 1.101 nan 8.150 nan 0.000 0.503 254 G N 0.672 109.562 108.800 0.150 0.000 2.234 254 G HA2 -0.371 3.566 3.960 -0.039 0.000 0.260 254 G HA3 -0.371 3.566 3.960 -0.039 0.000 0.260 254 G C 1.467 176.113 174.900 -0.422 0.000 0.987 254 G CA 0.846 45.942 45.100 -0.006 0.000 0.625 254 G HN 1.657 nan 8.290 nan 0.000 0.532 255 c N 1.678 119.981 118.600 -0.496 0.000 2.411 255 c HA -0.021 4.526 4.570 -0.039 0.000 0.279 255 c C 2.771 176.406 174.090 -0.758 0.000 1.288 255 c CA 2.207 58.033 56.329 -0.838 0.000 1.764 255 c CB -0.962 41.283 42.510 -0.441 0.000 1.974 255 c HN 0.726 nan 8.230 nan 0.000 0.498 256 D N -0.011 119.817 120.400 -0.953 0.000 2.263 256 D HA -0.082 4.535 4.640 -0.039 0.000 0.208 256 D C 1.763 177.823 176.300 -0.399 0.000 0.971 256 D CA 1.200 54.632 54.000 -0.946 0.000 0.867 256 D CB -0.758 39.055 40.800 -1.645 0.000 0.929 256 D HN 0.455 nan 8.370 nan 0.000 0.492 257 S N -0.140 115.322 115.700 -0.398 0.000 2.671 257 S HA 0.341 4.787 4.470 -0.039 0.000 0.220 257 S C 1.788 176.265 174.600 -0.205 0.000 0.951 257 S CA 0.174 58.195 58.200 -0.299 0.000 0.932 257 S CB 0.206 63.216 63.200 -0.317 0.000 0.777 257 S HN 0.488 nan 8.310 nan 0.000 0.508 258 A N 1.297 123.981 122.820 -0.227 0.000 2.019 258 A HA 0.136 4.433 4.320 -0.039 0.000 0.219 258 A C 2.051 179.581 177.584 -0.088 0.000 1.164 258 A CA 1.415 53.335 52.037 -0.195 0.000 0.644 258 A CB -0.451 18.404 19.000 -0.241 0.000 0.805 258 A HN 0.531 nan 8.150 nan 0.000 0.449 259 A N -1.191 121.631 122.820 0.004 0.000 2.275 259 A HA 0.253 4.549 4.320 -0.039 0.000 0.212 259 A C 0.986 178.538 177.584 -0.053 0.000 1.201 259 A CA 0.061 52.090 52.037 -0.014 0.000 0.843 259 A CB -0.160 18.841 19.000 0.003 0.000 0.873 259 A HN 0.372 nan 8.150 nan 0.000 0.492 260 K N 0.483 120.849 120.400 -0.056 0.000 2.258 260 K HA 0.409 4.706 4.320 -0.039 0.000 0.284 260 K C -1.265 175.212 176.600 -0.205 0.000 1.051 260 K CA -0.519 55.675 56.287 -0.155 0.000 0.923 260 K CB 0.202 32.426 32.500 -0.460 0.000 1.046 260 K HN 0.140 nan 8.250 nan 0.000 0.474 261 F N 2.267 122.213 119.950 -0.007 0.000 2.471 261 F HA 0.105 4.609 4.527 -0.038 0.000 0.353 261 F C 1.309 177.046 175.800 -0.106 0.000 1.113 261 F CA 0.111 58.066 58.000 -0.076 0.000 1.262 261 F CB 1.050 39.983 39.000 -0.112 0.000 1.146 261 F HN 0.699 nan 8.300 nan 0.000 0.578 262 A N 1.667 124.536 122.820 0.082 0.000 2.030 262 A HA 0.062 4.358 4.320 -0.039 0.000 0.215 262 A C 1.154 178.724 177.584 -0.024 0.000 1.164 262 A CA 0.153 52.189 52.037 -0.001 0.000 0.697 262 A CB -0.526 18.461 19.000 -0.022 0.000 0.827 262 A HN 0.584 nan 8.150 nan 0.000 0.457 263 S N 0.850 116.521 115.700 -0.049 0.000 2.558 263 S HA 0.245 4.692 4.470 -0.039 0.000 0.288 263 S C 1.119 175.670 174.600 -0.081 0.000 1.318 263 S CA 0.632 58.768 58.200 -0.107 0.000 1.056 263 S CB 0.716 63.787 63.200 -0.215 0.000 0.853 263 S HN 0.624 nan 8.310 nan 0.000 0.505 264 T N -1.743 112.767 114.554 -0.074 0.000 3.174 264 T HA 0.187 4.513 4.350 -0.039 0.000 0.269 264 T C 0.652 175.318 174.700 -0.058 0.000 1.017 264 T CA -0.495 61.573 62.100 -0.053 0.000 0.899 264 T CB -0.558 68.287 68.868 -0.038 0.000 1.077 264 T HN 0.660 nan 8.240 nan 0.000 0.552 265 T N 0.424 114.929 114.554 -0.082 0.000 2.813 265 T HA 0.263 4.590 4.350 -0.039 0.000 0.297 265 T C 1.608 176.274 174.700 -0.058 0.000 1.036 265 T CA -0.010 62.046 62.100 -0.073 0.000 1.044 265 T CB 1.147 69.958 68.868 -0.095 0.000 0.993 265 T HN 0.271 nan 8.240 nan 0.000 0.535 266 S N 0.660 116.336 115.700 -0.040 0.000 2.515 266 S HA -0.129 4.318 4.470 -0.039 0.000 0.231 266 S C 1.523 176.106 174.600 -0.029 0.000 0.987 266 S CA 0.355 58.538 58.200 -0.027 0.000 0.936 266 S CB -0.706 62.484 63.200 -0.016 0.000 0.766 266 S HN 0.865 nan 8.310 nan 0.000 0.528 267 N N 1.403 120.087 118.700 -0.027 0.000 2.467 267 N HA -0.011 4.706 4.740 -0.039 0.000 0.184 267 N C -0.009 175.495 175.510 -0.010 0.000 1.106 267 N CA 0.146 53.195 53.050 -0.001 0.000 0.892 267 N CB -0.402 38.118 38.487 0.055 0.000 0.969 267 N HN 0.345 nan 8.380 nan 0.000 0.454 268 V N 2.448 122.329 119.914 -0.056 0.000 2.313 268 V HA 0.112 4.209 4.120 -0.039 0.000 0.252 268 V C 1.154 177.195 176.094 -0.089 0.000 1.112 268 V CA -0.319 61.938 62.300 -0.071 0.000 0.984 268 V CB 0.714 32.491 31.823 -0.077 0.000 1.157 268 V HN 0.098 nan 8.190 nan 0.000 0.493 269 K N 3.079 123.339 120.400 -0.232 0.000 2.076 269 K HA 0.241 4.537 4.320 -0.039 0.000 0.204 269 K C 0.726 177.286 176.600 -0.067 0.000 1.051 269 K CA 1.079 57.233 56.287 -0.222 0.000 0.949 269 K CB 0.291 32.495 32.500 -0.493 0.000 0.726 269 K HN 0.684 nan 8.250 nan 0.000 0.443 270 A N 1.064 123.871 122.820 -0.022 0.000 2.540 270 A HA 0.496 4.792 4.320 -0.039 0.000 0.297 270 A C -1.509 176.195 177.584 0.201 0.000 1.056 270 A CA -0.710 51.410 52.037 0.137 0.000 0.700 270 A CB 1.344 20.487 19.000 0.237 0.000 1.280 270 A HN 0.089 nan 8.150 nan 0.000 0.398 271 Q N 1.444 121.364 119.800 0.199 0.000 2.292 271 Q HA 0.656 4.972 4.340 -0.039 0.000 0.270 271 Q C -1.480 174.654 176.000 0.222 0.000 1.024 271 Q CA -0.288 55.674 55.803 0.265 0.000 0.768 271 Q CB 2.584 31.523 28.738 0.335 0.000 1.250 271 Q HN 0.682 nan 8.270 nan 0.000 0.447 272 I N 1.735 122.378 120.570 0.122 0.000 2.533 272 I HA 0.293 4.440 4.170 -0.039 0.000 0.290 272 I C -0.573 175.454 176.117 -0.149 0.000 1.056 272 I CA -0.939 60.379 61.300 0.030 0.000 1.057 272 I CB 2.060 40.060 38.000 -0.000 0.000 1.240 272 I HN 0.452 nan 8.210 nan 0.000 0.423 273 N N 5.265 123.896 118.700 -0.114 0.000 2.420 273 N HA 0.201 4.917 4.740 -0.039 0.000 0.249 273 N C 0.257 175.694 175.510 -0.123 0.000 1.033 273 N CA -0.268 52.649 53.050 -0.221 0.000 0.944 273 N CB 1.688 40.129 38.487 -0.077 0.000 1.113 273 N HN 0.525 nan 8.380 nan 0.000 0.502 274 V N 1.374 121.194 119.914 -0.156 0.000 3.542 274 V HA 0.481 4.578 4.120 -0.039 0.000 0.296 274 V C 1.156 177.219 176.094 -0.052 0.000 1.364 274 V CA -0.352 61.884 62.300 -0.107 0.000 1.118 274 V CB -0.419 31.288 31.823 -0.193 0.000 0.972 274 V HN 0.450 nan 8.190 nan 0.000 0.430 275 G N 0.536 109.305 108.800 -0.051 0.000 2.491 275 G HA2 0.535 4.472 3.960 -0.039 0.000 0.238 275 G HA3 0.535 4.472 3.960 -0.039 0.000 0.238 275 G C -0.200 174.721 174.900 0.034 0.000 1.277 275 G CA 0.552 45.653 45.100 0.003 0.000 0.851 275 G HN 1.317 nan 8.290 nan 0.000 0.573 276 A N 0.392 123.245 122.820 0.055 0.000 2.594 276 A HA 1.011 5.307 4.320 -0.039 0.000 0.295 276 A C 0.390 178.028 177.584 0.089 0.000 1.071 276 A CA 0.504 52.578 52.037 0.062 0.000 0.685 276 A CB 1.175 20.184 19.000 0.015 0.000 1.285 276 A HN 2.706 nan 8.150 nan 0.000 0.405 277 G N -0.025 108.835 108.800 0.101 0.000 2.482 277 G HA2 0.213 4.149 3.960 -0.039 0.000 0.214 277 G HA3 0.213 4.149 3.960 -0.039 0.000 0.214 277 G C 0.117 175.082 174.900 0.109 0.000 1.271 277 G CA -0.127 45.033 45.100 0.100 0.000 0.944 277 G HN 1.735 nan 8.290 nan 0.000 0.568 278 S N 1.212 116.976 115.700 0.107 0.000 2.584 278 S HA 0.490 4.936 4.470 -0.039 0.000 0.273 278 S C 0.664 175.356 174.600 0.154 0.000 1.311 278 S CA -0.590 57.678 58.200 0.113 0.000 1.034 278 S CB 0.765 64.020 63.200 0.092 0.000 0.939 278 S HN 0.677 nan 8.310 nan 0.000 0.513 279 N N 1.872 120.681 118.700 0.182 0.000 2.374 279 N HA 0.164 4.881 4.740 -0.039 0.000 0.241 279 N C 0.266 175.942 175.510 0.276 0.000 1.262 279 N CA 0.063 53.288 53.050 0.292 0.000 0.880 279 N CB 0.047 38.742 38.487 0.347 0.000 1.105 279 N HN 0.772 nan 8.380 nan 0.000 0.438 280 A N 1.021 124.057 122.820 0.359 0.000 2.547 280 A HA 0.080 4.377 4.320 -0.039 0.000 0.233 280 A C 0.303 178.056 177.584 0.281 0.000 1.067 280 A CA 0.198 52.414 52.037 0.299 0.000 0.763 280 A CB -0.262 18.934 19.000 0.327 0.000 1.007 280 A HN 0.573 nan 8.150 nan 0.000 0.506 281 T N 2.165 116.811 114.554 0.154 0.000 2.853 281 T HA 0.143 4.470 4.350 -0.039 0.000 0.298 281 T C 0.563 175.332 174.700 0.115 0.000 0.978 281 T CA 0.423 62.572 62.100 0.082 0.000 1.152 281 T CB 0.314 69.203 68.868 0.035 0.000 0.914 281 T HN 0.618 nan 8.240 nan 0.000 0.539 282 Q N 2.116 121.908 119.800 -0.013 0.000 3.027 282 Q HA 0.475 4.791 4.340 -0.039 0.000 0.260 282 Q C -0.725 175.273 176.000 -0.004 0.000 1.379 282 Q CA -0.516 55.250 55.803 -0.061 0.000 1.038 282 Q CB -0.184 28.280 28.738 -0.456 0.000 1.578 282 Q HN 0.786 nan 8.270 nan 0.000 0.571 283 A N 2.559 125.426 122.820 0.079 0.000 2.427 283 A HA 0.367 4.664 4.320 -0.039 0.000 0.298 283 A C -1.093 176.544 177.584 0.089 0.000 1.036 283 A CA -0.922 51.148 52.037 0.055 0.000 0.701 283 A CB 1.167 20.188 19.000 0.035 0.000 1.250 283 A HN 0.499 nan 8.150 nan 0.000 0.412 284 D N 0.958 121.363 120.400 0.009 0.000 2.488 284 D HA 0.265 4.881 4.640 -0.039 0.000 0.238 284 D C -0.866 175.314 176.300 -0.200 0.000 1.138 284 D CA 1.596 55.522 54.000 -0.124 0.000 0.873 284 D CB 0.438 41.002 40.800 -0.394 0.000 1.183 284 D HN 0.471 nan 8.370 nan 0.000 0.458 285 Y N 1.235 121.425 120.300 -0.184 0.000 2.442 285 Y HA 0.219 4.752 4.550 -0.029 0.000 0.344 285 Y C -1.199 174.782 175.900 0.136 0.000 0.976 285 Y CA -1.131 56.925 58.100 -0.072 0.000 1.040 285 Y CB 1.739 40.186 38.460 -0.022 0.000 1.228 285 Y HN 0.109 nan 8.280 nan 0.000 0.451 286 D N 4.560 124.473 120.400 -0.812 0.000 2.373 286 D HA 0.087 4.704 4.640 -0.039 0.000 0.227 286 D C -0.058 175.929 176.300 -0.523 0.000 1.091 286 D CA -0.207 53.609 54.000 -0.306 0.000 0.840 286 D CB 0.486 41.263 40.800 -0.037 0.000 1.060 286 D HN 0.766 nan 8.370 nan 0.000 0.502 287 W N 3.021 124.211 121.300 -0.184 0.000 2.538 287 W HA -0.048 4.585 4.660 -0.046 0.000 0.254 287 W C 2.187 178.670 176.519 -0.059 0.000 1.249 287 W CA 0.680 58.017 57.345 -0.014 0.000 1.253 287 W CB -0.035 29.463 29.460 0.064 0.000 1.130 287 W HN 0.630 nan 8.180 nan 0.000 0.618 288 A N -0.160 122.719 122.820 0.099 0.000 2.076 288 A HA -0.204 4.093 4.320 -0.039 0.000 0.220 288 A C 1.492 179.094 177.584 0.030 0.000 1.160 288 A CA 1.911 53.965 52.037 0.028 0.000 0.653 288 A CB -0.492 18.513 19.000 0.008 0.000 0.801 288 A HN 0.126 nan 8.150 nan 0.000 0.455 289 D N -0.848 119.544 120.400 -0.015 0.000 2.349 289 D HA 0.352 4.969 4.640 -0.039 0.000 0.224 289 D C 1.048 177.401 176.300 0.088 0.000 1.029 289 D CA 1.333 55.344 54.000 0.018 0.000 0.879 289 D CB 0.156 40.928 40.800 -0.046 0.000 0.906 289 D HN 0.636 nan 8.370 nan 0.000 0.528 290 G N 0.742 109.604 108.800 0.103 0.000 2.497 290 G HA2 -0.160 3.776 3.960 -0.039 0.000 0.686 290 G HA3 -0.160 3.776 3.960 -0.039 0.000 0.686 290 G C -0.403 174.444 174.900 -0.088 0.000 1.288 290 G CA -0.487 44.676 45.100 0.104 0.000 0.899 290 G HN 0.117 nan 8.290 nan 0.000 0.608 291 M N 1.959 121.429 119.600 -0.216 0.000 2.238 291 M HA 0.358 4.815 4.480 -0.039 0.000 0.350 291 M C -1.510 174.400 176.300 -0.650 0.000 1.321 291 M CA -1.037 53.791 55.300 -0.787 0.000 1.097 291 M CB 0.860 33.121 32.600 -0.564 0.000 1.713 291 M HN 0.284 nan 8.290 nan 0.000 0.455 292 P HA 0.063 nan 4.420 nan 0.000 0.225 292 P C -0.397 176.652 177.300 -0.419 0.000 1.768 292 P CA 0.139 62.782 63.100 -0.762 0.000 0.943 292 P CB -0.704 30.301 31.700 -1.158 0.000 1.936 293 Y N 0.746 120.834 120.300 -0.353 0.000 2.181 293 Y HA -0.213 4.313 4.550 -0.040 0.000 0.284 293 Y C 1.792 177.590 175.900 -0.170 0.000 1.179 293 Y CA 1.500 59.406 58.100 -0.324 0.000 1.179 293 Y CB -0.484 37.660 38.460 -0.527 0.000 0.973 293 Y HN 0.212 nan 8.280 nan 0.000 0.519 294 N N -0.866 117.853 118.700 0.031 0.000 2.235 294 N HA 0.230 4.946 4.740 -0.039 0.000 0.231 294 N C -0.168 175.343 175.510 0.002 0.000 1.177 294 N CA 0.363 53.458 53.050 0.076 0.000 0.874 294 N CB 0.590 39.124 38.487 0.080 0.000 1.097 294 N HN 0.048 nan 8.380 nan 0.000 0.518 295 A N 0.838 123.607 122.820 -0.084 0.000 3.037 295 A HA 0.567 4.864 4.320 -0.039 0.000 0.272 295 A C 1.345 178.930 177.584 0.001 0.000 1.723 295 A CA 0.254 52.233 52.037 -0.097 0.000 1.413 295 A CB -1.015 17.830 19.000 -0.258 0.000 1.112 295 A HN 0.331 nan 8.150 nan 0.000 0.606 296 G N 0.724 109.549 108.800 0.041 0.000 2.564 296 G HA2 0.291 4.228 3.960 -0.039 0.000 0.273 296 G HA3 0.291 4.228 3.960 -0.039 0.000 0.273 296 G C 1.227 176.193 174.900 0.111 0.000 1.242 296 G CA 0.338 45.486 45.100 0.079 0.000 0.951 296 G HN 2.829 nan 8.290 nan 0.000 0.564 297 G N -2.739 106.143 108.800 0.136 0.000 2.829 297 G HA2 0.360 4.296 3.960 -0.039 0.000 0.628 297 G HA3 0.360 4.296 3.960 -0.039 0.000 0.628 297 G C 1.383 176.375 174.900 0.153 0.000 1.412 297 G CA 0.852 46.045 45.100 0.155 0.000 0.864 297 G HN 2.367 nan 8.290 nan 0.000 0.544 298 G N -1.147 107.747 108.800 0.157 0.000 2.464 298 G HA2 0.101 4.038 3.960 -0.039 0.000 0.217 298 G HA3 0.101 4.038 3.960 -0.039 0.000 0.217 298 G C 1.194 176.181 174.900 0.144 0.000 1.138 298 G CA 1.656 46.838 45.100 0.137 0.000 0.793 298 G HN 0.699 nan 8.290 nan 0.000 0.539 299 D N 0.701 121.226 120.400 0.208 0.000 2.144 299 D HA -0.089 4.528 4.640 -0.039 0.000 0.200 299 D C 2.669 179.044 176.300 0.124 0.000 0.978 299 D CA 1.691 55.820 54.000 0.215 0.000 0.833 299 D CB -0.290 40.780 40.800 0.449 0.000 0.961 299 D HN 0.479 nan 8.370 nan 0.000 0.470 300 T N -2.196 112.454 114.554 0.160 0.000 3.122 300 T HA 0.072 4.399 4.350 -0.039 0.000 0.250 300 T C 1.027 175.769 174.700 0.069 0.000 1.067 300 T CA 0.205 62.367 62.100 0.103 0.000 0.966 300 T CB -0.122 68.839 68.868 0.155 0.000 1.002 300 T HN 0.048 nan 8.240 nan 0.000 0.542 301 T N -0.199 114.399 114.554 0.073 0.000 3.487 301 T HA 0.292 4.618 4.350 -0.039 0.000 0.287 301 T C 0.119 174.853 174.700 0.056 0.000 1.004 301 T CA -0.774 61.363 62.100 0.062 0.000 0.977 301 T CB -0.633 68.280 68.868 0.074 0.000 1.180 301 T HN 0.288 nan 8.240 nan 0.000 0.490 302 N N 0.682 119.407 118.700 0.041 0.000 2.727 302 N HA -0.135 4.582 4.740 -0.039 0.000 0.249 302 N C 0.490 176.035 175.510 0.058 0.000 1.048 302 N CA 1.144 54.218 53.050 0.039 0.000 0.714 302 N CB -1.317 37.193 38.487 0.038 0.000 0.959 302 N HN 0.852 nan 8.380 nan 0.000 0.544 303 G N -1.351 107.487 108.800 0.063 0.000 3.214 303 G HA2 0.686 4.623 3.960 -0.039 0.000 0.188 303 G HA3 0.686 4.623 3.960 -0.039 0.000 0.188 303 G C -1.002 173.938 174.900 0.067 0.000 1.126 303 G CA -0.190 44.952 45.100 0.069 0.000 0.796 303 G HN 0.106 nan 8.290 nan 0.000 0.631 304 V N 0.993 120.951 119.914 0.073 0.000 2.488 304 V HA 0.698 4.795 4.120 -0.039 0.000 0.293 304 V C 0.597 176.748 176.094 0.095 0.000 1.027 304 V CA 0.142 62.488 62.300 0.076 0.000 0.862 304 V CB 0.765 32.617 31.823 0.048 0.000 1.008 304 V HN 1.102 nan 8.190 nan 0.000 0.428 305 G N 1.240 110.127 108.800 0.146 0.000 3.135 305 G HA2 0.321 4.258 3.960 -0.039 0.000 0.159 305 G HA3 0.321 4.258 3.960 -0.039 0.000 0.159 305 G C 0.606 175.625 174.900 0.199 0.000 1.244 305 G CA 0.053 45.261 45.100 0.180 0.000 0.965 305 G HN 0.682 nan 8.290 nan 0.000 0.599 306 H N -0.874 118.268 119.070 0.119 0.000 2.319 306 H HA -0.042 4.491 4.556 -0.037 0.000 0.297 306 H C 2.149 177.531 175.328 0.090 0.000 1.097 306 H CA 2.267 58.323 56.048 0.014 0.000 1.285 306 H CB -0.194 29.489 29.762 -0.131 0.000 1.368 306 H HN 0.305 nan 8.280 nan 0.000 0.495 307 F N -0.167 119.977 119.950 0.323 0.000 2.270 307 F HA 0.101 4.604 4.527 -0.040 0.000 0.295 307 F C 2.549 178.374 175.800 0.042 0.000 1.087 307 F CA 0.785 58.924 58.000 0.232 0.000 1.365 307 F CB -0.078 39.167 39.000 0.409 0.000 1.056 307 F HN 0.010 nan 8.300 nan 0.000 0.506 308 R N -0.485 120.159 120.500 0.240 0.000 2.280 308 R HA -0.054 4.262 4.340 -0.039 0.000 0.207 308 R C 1.843 178.156 176.300 0.021 0.000 1.043 308 R CA 1.200 57.361 56.100 0.103 0.000 1.006 308 R CB -0.669 29.693 30.300 0.103 0.000 0.885 308 R HN 0.177 nan 8.270 nan 0.000 0.467 309 T N 1.060 115.618 114.554 0.007 0.000 2.803 309 T HA -0.193 4.133 4.350 -0.039 0.000 0.269 309 T C 1.656 176.309 174.700 -0.079 0.000 1.052 309 T CA 1.450 63.523 62.100 -0.045 0.000 1.136 309 T CB 0.031 68.875 68.868 -0.041 0.000 0.864 309 T HN 0.343 nan 8.240 nan 0.000 0.467 310 K N 0.220 120.528 120.400 -0.154 0.000 2.078 310 K HA -0.008 4.289 4.320 -0.039 0.000 0.203 310 K C 2.345 178.846 176.600 -0.164 0.000 1.043 310 K CA 1.085 57.249 56.287 -0.205 0.000 0.960 310 K CB -0.189 32.014 32.500 -0.496 0.000 0.761 310 K HN 0.084 nan 8.250 nan 0.000 0.448 311 T N 1.436 115.917 114.554 -0.121 0.000 2.788 311 T HA -0.059 4.267 4.350 -0.039 0.000 0.268 311 T C 1.263 175.917 174.700 -0.077 0.000 1.044 311 T CA 1.505 63.549 62.100 -0.093 0.000 1.139 311 T CB -0.201 68.656 68.868 -0.018 0.000 0.867 311 T HN 0.265 nan 8.240 nan 0.000 0.454 312 N N 0.582 119.265 118.700 -0.028 0.000 2.336 312 N HA 0.039 4.755 4.740 -0.039 0.000 0.189 312 N C 1.191 176.750 175.510 0.083 0.000 1.113 312 N CA 0.454 53.522 53.050 0.031 0.000 0.858 312 N CB 0.289 38.825 38.487 0.081 0.000 0.970 312 N HN 0.494 nan 8.380 nan 0.000 0.471 313 T N -4.141 110.396 114.554 -0.028 0.000 3.248 313 T HA 0.287 4.613 4.350 -0.039 0.000 0.271 313 T C 1.668 176.312 174.700 -0.094 0.000 1.005 313 T CA -0.251 61.798 62.100 -0.085 0.000 0.902 313 T CB 0.269 69.001 68.868 -0.227 0.000 1.102 313 T HN 0.031 nan 8.240 nan 0.000 0.548 314 G N 1.727 110.470 108.800 -0.095 0.000 2.469 314 G HA2 -0.083 3.854 3.960 -0.039 0.000 0.220 314 G HA3 -0.083 3.854 3.960 -0.039 0.000 0.220 314 G C 1.678 176.534 174.900 -0.074 0.000 1.136 314 G CA 0.621 45.637 45.100 -0.140 0.000 0.759 314 G HN 0.736 nan 8.290 nan 0.000 0.562 315 A N 0.215 123.042 122.820 0.013 0.000 2.067 315 A HA 0.154 4.450 4.320 -0.039 0.000 0.219 315 A C 2.321 179.925 177.584 0.035 0.000 1.158 315 A CA 1.053 53.120 52.037 0.049 0.000 0.661 315 A CB -0.203 18.875 19.000 0.130 0.000 0.801 315 A HN 0.434 nan 8.150 nan 0.000 0.452 316 I N -0.918 119.638 120.570 -0.023 0.000 2.296 316 I HA -0.111 4.035 4.170 -0.039 0.000 0.242 316 I C 2.165 178.232 176.117 -0.082 0.000 1.087 316 I CA 0.808 62.062 61.300 -0.077 0.000 1.393 316 I CB -0.350 37.526 38.000 -0.208 0.000 1.093 316 I HN 0.205 nan 8.210 nan 0.000 0.421 317 I N 1.423 121.930 120.570 -0.105 0.000 2.194 317 I HA -0.353 3.794 4.170 -0.039 0.000 0.246 317 I C 2.758 178.811 176.117 -0.107 0.000 1.093 317 I CA 1.772 63.004 61.300 -0.113 0.000 1.355 317 I CB -0.474 37.460 38.000 -0.110 0.000 1.046 317 I HN 0.388 nan 8.210 nan 0.000 0.413 318 Q N 1.295 121.045 119.800 -0.084 0.000 2.096 318 Q HA -0.261 4.055 4.340 -0.039 0.000 0.204 318 Q C 2.135 178.131 176.000 -0.006 0.000 0.982 318 Q CA 1.774 57.553 55.803 -0.039 0.000 0.850 318 Q CB -0.637 28.086 28.738 -0.025 0.000 0.901 318 Q HN 0.393 nan 8.270 nan 0.000 0.422 319 R N -0.080 120.411 120.500 -0.015 0.000 2.092 319 R HA 0.017 4.334 4.340 -0.039 0.000 0.231 319 R C 2.196 178.481 176.300 -0.025 0.000 1.119 319 R CA 1.539 57.642 56.100 0.004 0.000 0.970 319 R CB -0.154 30.160 30.300 0.022 0.000 0.864 319 R HN 0.392 nan 8.270 nan 0.000 0.440 320 M N 0.233 119.766 119.600 -0.112 0.000 2.149 320 M HA -0.195 4.262 4.480 -0.039 0.000 0.261 320 M C 2.074 178.175 176.300 -0.331 0.000 1.064 320 M CA 1.636 56.741 55.300 -0.325 0.000 1.102 320 M CB -0.137 32.090 32.600 -0.621 0.000 1.369 320 M HN 0.214 nan 8.290 nan 0.000 0.408 321 L N -0.646 120.475 121.223 -0.171 0.000 2.131 321 L HA -0.104 4.213 4.340 -0.039 0.000 0.206 321 L C 2.039 178.945 176.870 0.060 0.000 1.087 321 L CA 0.797 55.612 54.840 -0.042 0.000 0.767 321 L CB -0.258 41.835 42.059 0.055 0.000 0.917 321 L HN 0.303 nan 8.230 nan 0.000 0.441 322 L N -1.026 120.239 121.223 0.070 0.000 2.529 322 L HA 0.094 4.411 4.340 -0.039 0.000 0.223 322 L C 0.917 177.821 176.870 0.057 0.000 1.113 322 L CA 0.123 55.010 54.840 0.078 0.000 0.861 322 L CB -0.065 42.047 42.059 0.089 0.000 1.012 322 L HN 0.362 nan 8.230 nan 0.000 0.461 323 T N -5.721 108.869 114.554 0.060 0.000 2.838 323 T HA 0.214 4.541 4.350 -0.039 0.000 0.292 323 T C 0.619 175.379 174.700 0.101 0.000 1.113 323 T CA -0.054 62.088 62.100 0.069 0.000 1.008 323 T CB 1.620 70.526 68.868 0.063 0.000 1.259 323 T HN -0.012 nan 8.240 nan 0.000 0.520 324 T N -0.981 113.631 114.554 0.096 0.000 3.324 324 T HA 0.216 4.543 4.350 -0.039 0.000 0.250 324 T C 1.254 176.028 174.700 0.123 0.000 1.059 324 T CA -0.221 61.947 62.100 0.113 0.000 0.951 324 T CB -2.228 66.688 68.868 0.080 0.000 1.030 324 T HN 1.025 nan 8.240 nan 0.000 0.576 325 c N 2.462 121.142 118.600 0.134 0.000 2.692 325 c HA 0.583 5.129 4.570 -0.039 0.000 0.409 325 c C 0.894 175.083 174.090 0.165 0.000 1.284 325 c CA -0.466 55.944 56.329 0.133 0.000 1.909 325 c CB -0.711 41.877 42.510 0.129 0.000 2.713 325 c HN 0.699 nan 8.230 nan 0.000 0.649 326 T N 0.384 115.011 114.554 0.122 0.000 2.906 326 T HA 0.768 5.095 4.350 -0.039 0.000 0.295 326 T C 0.498 175.260 174.700 0.104 0.000 1.075 326 T CA 0.504 62.669 62.100 0.108 0.000 1.005 326 T CB 1.070 69.979 68.868 0.067 0.000 1.136 326 T HN 2.815 nan 8.240 nan 0.000 0.498 327 G N 0.857 109.718 108.800 0.102 0.000 2.575 327 G HA2 -0.240 3.697 3.960 -0.039 0.000 0.267 327 G HA3 -0.240 3.697 3.960 -0.039 0.000 0.267 327 G C 0.679 175.639 174.900 0.101 0.000 1.264 327 G CA 0.199 45.355 45.100 0.095 0.000 0.935 327 G HN 1.034 nan 8.290 nan 0.000 0.568 328 L N 0.224 121.498 121.223 0.086 0.000 2.265 328 L HA 0.006 4.323 4.340 -0.039 0.000 0.215 328 L C 2.441 179.359 176.870 0.080 0.000 1.117 328 L CA 1.811 56.700 54.840 0.080 0.000 0.782 328 L CB -0.323 41.781 42.059 0.076 0.000 0.914 328 L HN 0.713 nan 8.230 nan 0.000 0.441 329 D N -1.028 119.420 120.400 0.081 0.000 2.310 329 D HA -0.172 4.444 4.640 -0.039 0.000 0.212 329 D C 2.096 178.447 176.300 0.084 0.000 0.965 329 D CA 0.723 54.769 54.000 0.078 0.000 0.879 329 D CB 0.061 40.905 40.800 0.072 0.000 0.921 329 D HN 0.299 nan 8.370 nan 0.000 0.510 330 c N 0.033 118.692 118.600 0.099 0.000 2.419 330 c HA 0.131 4.678 4.570 -0.039 0.000 0.283 330 c C 2.268 176.395 174.090 0.061 0.000 1.373 330 c CA 0.843 57.230 56.329 0.097 0.000 1.781 330 c CB -1.197 41.402 42.510 0.148 0.000 1.886 330 c HN 0.461 nan 8.230 nan 0.000 0.520 331 A N -0.277 122.579 122.820 0.060 0.000 2.507 331 A HA 0.581 4.878 4.320 -0.039 0.000 0.270 331 A C 1.920 179.575 177.584 0.119 0.000 1.318 331 A CA 0.761 52.835 52.037 0.062 0.000 0.924 331 A CB -0.318 18.695 19.000 0.022 0.000 1.061 331 A HN 0.438 nan 8.150 nan 0.000 0.516 332 A N 0.414 123.290 122.820 0.093 0.000 2.024 332 A HA -0.143 4.154 4.320 -0.039 0.000 0.220 332 A C 1.554 179.192 177.584 0.090 0.000 1.164 332 A CA 1.522 53.612 52.037 0.088 0.000 0.643 332 A CB -0.223 18.818 19.000 0.069 0.000 0.806 332 A HN 0.587 nan 8.150 nan 0.000 0.451 333 E N -2.292 117.966 120.200 0.097 0.000 2.444 333 E HA 0.099 4.425 4.350 -0.039 0.000 0.191 333 E C -0.893 175.777 176.600 0.118 0.000 1.041 333 E CA -0.330 56.120 56.400 0.083 0.000 0.883 333 E CB 0.143 29.879 29.700 0.061 0.000 1.024 333 E HN 0.672 nan 8.360 nan 0.000 0.470 334 Y N 1.281 121.582 120.300 0.003 0.000 2.369 334 Y HA 0.140 4.667 4.550 -0.039 0.000 0.337 334 Y C 0.444 176.348 175.900 0.006 0.000 0.961 334 Y CA -0.269 57.827 58.100 -0.008 0.000 1.186 334 Y CB 1.017 39.464 38.460 -0.021 0.000 1.139 334 Y HN -0.100 nan 8.280 nan 0.000 0.494 335 T N -0.979 113.386 114.554 -0.316 0.000 3.275 335 T HA 0.047 4.373 4.350 -0.039 0.000 0.298 335 T C 0.641 175.187 174.700 -0.256 0.000 0.988 335 T CA 0.334 62.320 62.100 -0.189 0.000 0.936 335 T CB -0.485 68.360 68.868 -0.039 0.000 1.159 335 T HN 0.608 nan 8.240 nan 0.000 0.519 336 T N -1.109 113.048 114.554 -0.661 0.000 3.186 336 T HA 0.628 4.954 4.350 -0.039 0.000 0.257 336 T C 0.828 175.197 174.700 -0.552 0.000 1.029 336 T CA 0.005 61.839 62.100 -0.443 0.000 0.916 336 T CB 0.246 68.887 68.868 -0.379 0.000 1.041 336 T HN 0.758 nan 8.240 nan 0.000 0.562 337 G N 1.528 109.825 108.800 -0.838 0.000 2.451 337 G HA2 0.542 4.479 3.960 -0.039 0.000 0.292 337 G HA3 0.542 4.479 3.960 -0.039 0.000 0.292 337 G C -3.366 171.044 174.900 -0.816 0.000 1.427 337 G CA -1.129 43.344 45.100 -1.044 0.000 0.792 337 G HN 0.010 nan 8.290 nan 0.000 0.498 338 P HA 0.352 nan 4.420 nan 0.000 0.272 338 P C -1.075 176.243 177.300 0.030 0.000 1.240 338 P CA -0.041 62.964 63.100 -0.157 0.000 0.791 338 P CB 0.889 32.568 31.700 -0.036 0.000 0.978 339 K N -0.311 120.134 120.400 0.076 0.000 2.550 339 K HA 0.818 5.115 4.320 -0.039 0.000 0.252 339 K C -1.647 174.995 176.600 0.070 0.000 0.943 339 K CA -1.015 55.315 56.287 0.071 0.000 0.806 339 K CB 2.043 34.607 32.500 0.108 0.000 1.289 339 K HN 0.451 nan 8.250 nan 0.000 0.435 340 A N 1.653 124.508 122.820 0.057 0.000 2.515 340 A HA 0.837 5.133 4.320 -0.039 0.000 0.296 340 A C -0.849 176.789 177.584 0.091 0.000 1.094 340 A CA -0.750 51.333 52.037 0.078 0.000 0.718 340 A CB 1.598 20.650 19.000 0.087 0.000 1.307 340 A HN 0.932 nan 8.150 nan 0.000 0.408 341 A N 0.231 123.111 122.820 0.100 0.000 2.483 341 A HA 0.488 4.785 4.320 -0.039 0.000 0.238 341 A C -0.388 177.304 177.584 0.179 0.000 1.070 341 A CA 0.442 52.551 52.037 0.119 0.000 0.770 341 A CB -0.142 18.912 19.000 0.090 0.000 1.008 341 A HN 1.371 nan 8.150 nan 0.000 0.497 342 Y N 0.000 120.309 120.300 0.014 0.000 2.660 342 Y HA 0.000 4.526 4.550 -0.040 0.000 0.201 342 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 342 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758