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 2x76_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 0.000 176.539 176.870 -0.552 0.000 1.165 1 L CA 0.000 54.418 54.840 -0.703 0.000 0.813 1 L CB 0.000 41.094 42.059 -1.608 0.000 0.961 2 T N 3.626 117.972 114.554 -0.346 0.000 2.881 2 T HA 0.215 4.540 4.350 -0.042 0.000 0.291 2 T C 0.587 175.173 174.700 -0.189 0.000 0.990 2 T CA 0.035 62.007 62.100 -0.214 0.000 0.976 2 T CB 1.541 70.340 68.868 -0.116 0.000 0.970 2 T HN 0.850 nan 8.240 nan 0.000 0.438 3 c N 2.988 121.489 118.600 -0.165 0.000 2.413 3 c HA 0.168 4.713 4.570 -0.042 0.000 0.276 3 c C 2.408 176.445 174.090 -0.088 0.000 1.248 3 c CA 2.071 58.326 56.329 -0.123 0.000 1.742 3 c CB -1.493 40.956 42.510 -0.102 0.000 2.017 3 c HN 1.243 nan 8.230 nan 0.000 0.481 4 G N -0.403 108.352 108.800 -0.076 0.000 5.259 4 G HA2 -0.220 3.715 3.960 -0.042 0.000 0.288 4 G HA3 -0.220 3.715 3.960 -0.042 0.000 0.288 4 G C 0.414 175.284 174.900 -0.050 0.000 1.534 4 G CA 0.982 46.047 45.100 -0.058 0.000 1.031 4 G HN 1.491 nan 8.290 nan 0.000 0.724 5 T N -1.108 113.417 114.554 -0.049 0.000 2.864 5 T HA 0.673 4.998 4.350 -0.042 0.000 0.299 5 T C -0.741 173.929 174.700 -0.050 0.000 1.166 5 T CA 0.289 62.361 62.100 -0.047 0.000 1.007 5 T CB 2.145 70.988 68.868 -0.042 0.000 1.219 5 T HN 1.876 nan 8.240 nan 0.000 0.506 6 N N -1.587 117.081 118.700 -0.054 0.000 2.610 6 N HA 0.475 5.190 4.740 -0.042 0.000 0.264 6 N C 0.368 175.841 175.510 -0.061 0.000 1.348 6 N CA -0.424 52.593 53.050 -0.055 0.000 0.819 6 N CB 1.525 39.974 38.487 -0.063 0.000 1.521 6 N HN 0.628 nan 8.380 nan 0.000 0.497 7 S N -1.355 114.311 115.700 -0.057 0.000 2.575 7 S HA 0.355 4.800 4.470 -0.042 0.000 0.215 7 S C 1.430 175.988 174.600 -0.070 0.000 0.966 7 S CA 0.380 58.548 58.200 -0.053 0.000 0.911 7 S CB -0.729 62.443 63.200 -0.046 0.000 0.780 7 S HN 1.525 nan 8.310 nan 0.000 0.514 8 G N 0.479 109.190 108.800 -0.149 0.000 2.258 8 G HA2 -0.267 3.668 3.960 -0.042 0.000 0.233 8 G HA3 -0.267 3.668 3.960 -0.042 0.000 0.233 8 G C 0.412 174.939 174.900 -0.623 0.000 1.006 8 G CA 0.379 45.270 45.100 -0.348 0.000 0.620 8 G HN 0.581 nan 8.290 nan 0.000 0.511 9 F N -0.065 119.746 119.950 -0.231 0.000 2.658 9 F HA 0.510 5.013 4.527 -0.040 0.000 0.293 9 F C 1.021 176.674 175.800 -0.245 0.000 0.986 9 F CA 0.645 58.431 58.000 -0.356 0.000 1.182 9 F CB 1.011 39.586 39.000 -0.709 0.000 0.965 9 F HN 0.527 nan 8.300 nan 0.000 0.659 10 V N -2.510 117.419 119.914 0.025 0.000 3.007 10 V HA 0.560 4.655 4.120 -0.042 0.000 0.311 10 V C -0.529 175.577 176.094 0.020 0.000 1.120 10 V CA -1.671 60.669 62.300 0.067 0.000 0.980 10 V CB 1.141 33.023 31.823 0.098 0.000 1.033 10 V HN 0.019 nan 8.190 nan 0.000 0.429 11 c N 3.686 122.303 118.600 0.030 0.000 2.601 11 c HA 0.557 5.102 4.570 -0.042 0.000 0.409 11 c C 1.196 175.277 174.090 -0.015 0.000 1.293 11 c CA -0.362 55.962 56.329 -0.009 0.000 2.101 11 c CB 0.427 42.924 42.510 -0.021 0.000 2.639 11 c HN 0.978 nan 8.230 nan 0.000 0.592 12 K N 1.514 121.895 120.400 -0.031 0.000 2.469 12 K HA 0.187 4.481 4.320 -0.042 0.000 0.204 12 K C 0.862 177.440 176.600 -0.036 0.000 1.047 12 K CA -0.028 56.240 56.287 -0.032 0.000 1.072 12 K CB 0.596 33.075 32.500 -0.034 0.000 0.863 12 K HN 0.902 nan 8.250 nan 0.000 0.530 13 G N 0.693 109.467 108.800 -0.043 0.000 2.583 13 G HA2 0.008 3.942 3.960 -0.042 0.000 0.275 13 G HA3 0.008 3.942 3.960 -0.042 0.000 0.275 13 G C -0.262 174.612 174.900 -0.044 0.000 1.342 13 G CA -0.223 44.849 45.100 -0.047 0.000 1.030 13 G HN 0.036 nan 8.290 nan 0.000 0.520 14 T N 1.102 115.629 114.554 -0.044 0.000 2.800 14 T HA 0.006 4.330 4.350 -0.042 0.000 0.283 14 T C 1.359 176.032 174.700 -0.046 0.000 0.999 14 T CA 0.375 62.451 62.100 -0.039 0.000 1.176 14 T CB 0.668 69.514 68.868 -0.036 0.000 0.973 14 T HN 0.430 nan 8.240 nan 0.000 0.519 15 Q N 1.875 121.652 119.800 -0.039 0.000 2.389 15 Q HA 0.035 4.349 4.340 -0.042 0.000 0.204 15 Q C 0.586 176.539 176.000 -0.078 0.000 0.944 15 Q CA 0.741 56.519 55.803 -0.042 0.000 0.908 15 Q CB 0.465 29.190 28.738 -0.022 0.000 1.002 15 Q HN 0.558 nan 8.270 nan 0.000 0.493 16 T N 1.411 115.906 114.554 -0.099 0.000 2.809 16 T HA 0.361 4.686 4.350 -0.042 0.000 0.296 16 T C 0.217 174.809 174.700 -0.181 0.000 1.015 16 T CA -0.316 61.657 62.100 -0.211 0.000 0.954 16 T CB 1.076 69.885 68.868 -0.099 0.000 0.950 16 T HN 0.024 nan 8.240 nan 0.000 0.450 17 Q N 1.904 121.542 119.800 -0.270 0.000 2.106 17 Q HA 0.184 4.498 4.340 -0.042 0.000 0.273 17 Q C -0.842 175.174 176.000 0.026 0.000 0.853 17 Q CA -0.392 55.364 55.803 -0.079 0.000 1.118 17 Q CB 0.632 29.349 28.738 -0.034 0.000 1.240 17 Q HN 0.624 nan 8.270 nan 0.000 0.445 18 Y N 0.798 121.206 120.300 0.181 0.000 2.480 18 Y HA 0.374 4.898 4.550 -0.043 0.000 0.338 18 Y C 0.682 176.674 175.900 0.152 0.000 1.220 18 Y CA -0.297 57.931 58.100 0.214 0.000 1.430 18 Y CB 0.539 39.106 38.460 0.178 0.000 1.311 18 Y HN 0.162 nan 8.280 nan 0.000 0.575 19 A N 0.201 123.225 122.820 0.341 0.000 2.567 19 A HA 0.646 4.941 4.320 -0.042 0.000 0.289 19 A C 0.593 178.316 177.584 0.231 0.000 1.177 19 A CA -0.551 51.621 52.037 0.225 0.000 0.694 19 A CB 0.620 19.723 19.000 0.172 0.000 1.292 19 A HN 1.430 nan 8.150 nan 0.000 0.425 20 G N -1.267 107.660 108.800 0.211 0.000 2.258 20 G HA2 0.196 4.131 3.960 -0.042 0.000 0.274 20 G HA3 0.196 4.131 3.960 -0.042 0.000 0.274 20 G C 1.763 176.876 174.900 0.355 0.000 1.021 20 G CA 1.586 46.845 45.100 0.266 0.000 0.798 20 G HN 2.855 nan 8.290 nan 0.000 0.507 21 G N -1.830 107.123 108.800 0.256 0.000 2.179 21 G HA2 -0.121 3.813 3.960 -0.042 0.000 0.260 21 G HA3 -0.121 3.813 3.960 -0.042 0.000 0.260 21 G C 0.416 175.448 174.900 0.220 0.000 0.977 21 G CA 0.489 45.733 45.100 0.240 0.000 0.641 21 G HN 1.846 nan 8.290 nan 0.000 0.533 22 F N 1.837 121.730 119.950 -0.095 0.000 2.467 22 F HA 0.569 5.070 4.527 -0.043 0.000 0.362 22 F C 0.365 175.981 175.800 -0.308 0.000 1.090 22 F CA -0.565 57.169 58.000 -0.443 0.000 1.202 22 F CB 1.001 39.544 39.000 -0.762 0.000 1.113 22 F HN 0.710 nan 8.300 nan 0.000 0.541 23 A N 8.448 130.648 122.820 -1.033 0.000 2.872 23 A HA 0.386 4.681 4.320 -0.042 0.000 0.305 23 A C -2.105 174.950 177.584 -0.881 0.000 1.171 23 A CA -0.746 50.791 52.037 -0.832 0.000 0.782 23 A CB 0.113 18.907 19.000 -0.342 0.000 1.329 23 A HN 0.574 nan 8.150 nan 0.000 0.432 24 P HA 0.049 nan 4.420 nan 0.000 0.225 24 P C 1.184 178.279 177.300 -0.343 0.000 1.156 24 P CA 1.474 64.140 63.100 -0.724 0.000 0.787 24 P CB 0.196 31.586 31.700 -0.516 0.000 0.802 25 G N -0.021 108.610 108.800 -0.281 0.000 2.155 25 G HA2 -0.167 3.768 3.960 -0.042 0.000 0.257 25 G HA3 -0.167 3.768 3.960 -0.042 0.000 0.257 25 G C 0.141 174.977 174.900 -0.108 0.000 0.983 25 G CA 0.278 45.283 45.100 -0.157 0.000 0.676 25 G HN 0.680 nan 8.290 nan 0.000 0.528 26 V N -4.174 115.693 119.914 -0.078 0.000 3.159 26 V HA 1.028 5.122 4.120 -0.042 0.000 0.308 26 V C 0.882 176.933 176.094 -0.071 0.000 1.190 26 V CA 0.084 62.339 62.300 -0.075 0.000 1.037 26 V CB 1.458 33.266 31.823 -0.027 0.000 1.060 26 V HN 2.276 nan 8.190 nan 0.000 0.437 27 G N 1.121 109.802 108.800 -0.198 0.000 2.698 27 G HA2 -0.169 3.766 3.960 -0.042 0.000 0.225 27 G HA3 -0.169 3.766 3.960 -0.042 0.000 0.225 27 G C -0.882 173.764 174.900 -0.422 0.000 1.345 27 G CA 0.389 45.357 45.100 -0.221 0.000 0.871 27 G HN 1.666 nan 8.290 nan 0.000 0.540 28 Y N 1.459 121.783 120.300 0.039 0.000 2.696 28 Y HA 0.533 5.058 4.550 -0.041 0.000 0.260 28 Y C 1.385 177.287 175.900 0.003 0.000 1.165 28 Y CA 0.822 58.930 58.100 0.014 0.000 1.189 28 Y CB 0.678 39.128 38.460 -0.016 0.000 1.180 28 Y HN 1.851 nan 8.280 nan 0.000 0.538 29 G N -1.092 107.773 108.800 0.108 0.000 2.347 29 G HA2 0.422 4.357 3.960 -0.042 0.000 0.477 29 G HA3 0.422 4.357 3.960 -0.042 0.000 0.477 29 G C -0.501 174.391 174.900 -0.014 0.000 1.349 29 G CA -0.259 44.850 45.100 0.015 0.000 1.000 29 G HN 0.704 nan 8.290 nan 0.000 0.605 30 G N -1.687 106.983 108.800 -0.217 0.000 2.327 30 G HA2 0.774 4.709 3.960 -0.042 0.000 0.291 30 G HA3 0.774 4.709 3.960 -0.042 0.000 0.291 30 G C -0.997 173.711 174.900 -0.320 0.000 1.290 30 G CA 0.386 45.391 45.100 -0.157 0.000 0.857 30 G HN 2.282 nan 8.290 nan 0.000 0.520 31 F N -1.661 118.287 119.950 -0.003 0.000 2.685 31 F HA 0.945 5.447 4.527 -0.043 0.000 0.315 31 F C 0.189 176.258 175.800 0.448 0.000 1.126 31 F CA -0.495 57.535 58.000 0.049 0.000 0.950 31 F CB 1.771 40.744 39.000 -0.045 0.000 1.360 31 F HN 2.110 nan 8.300 nan 0.000 0.469 32 G N -0.370 108.657 108.800 0.377 0.000 2.316 32 G HA2 0.618 4.553 3.960 -0.042 0.000 0.468 32 G HA3 0.618 4.553 3.960 -0.042 0.000 0.468 32 G C -0.649 174.216 174.900 -0.059 0.000 1.523 32 G CA 0.084 45.089 45.100 -0.158 0.000 0.972 32 G HN 2.796 nan 8.290 nan 0.000 0.667 33 G N -1.245 107.329 108.800 -0.377 0.000 2.675 33 G HA2 0.615 4.550 3.960 -0.042 0.000 0.686 33 G HA3 0.615 4.550 3.960 -0.042 0.000 0.686 33 G C 0.671 175.651 174.900 0.134 0.000 1.215 33 G CA 0.915 46.007 45.100 -0.014 0.000 0.777 33 G HN 2.898 nan 8.290 nan 0.000 0.638 34 G N -1.190 107.755 108.800 0.242 0.000 2.341 34 G HA2 0.663 4.597 3.960 -0.042 0.000 0.299 34 G HA3 0.663 4.597 3.960 -0.042 0.000 0.299 34 G C -0.330 174.682 174.900 0.187 0.000 1.274 34 G CA 0.491 45.701 45.100 0.184 0.000 0.853 34 G HN 1.638 nan 8.290 nan 0.000 0.493 35 S N 0.519 116.296 115.700 0.128 0.000 3.483 35 S HA 0.519 4.964 4.470 -0.042 0.000 0.274 35 S C 0.035 174.683 174.600 0.081 0.000 1.289 35 S CA 0.074 58.334 58.200 0.099 0.000 0.938 35 S CB -1.474 61.772 63.200 0.077 0.000 1.453 35 S HN 1.286 nan 8.310 nan 0.000 0.494 36 c N -0.083 118.567 118.600 0.082 0.000 3.249 36 c HA 0.743 5.288 4.570 -0.042 0.000 0.350 36 c C -0.483 173.630 174.090 0.039 0.000 1.431 36 c CA -1.028 55.337 56.329 0.062 0.000 1.209 36 c CB 1.117 43.674 42.510 0.078 0.000 1.546 36 c HN 0.369 nan 8.230 nan 0.000 0.450 37 T N 1.131 115.701 114.554 0.025 0.000 2.848 37 T HA 0.734 5.059 4.350 -0.042 0.000 0.285 37 T C 0.022 174.734 174.700 0.021 0.000 0.995 37 T CA 0.168 62.269 62.100 0.001 0.000 0.970 37 T CB 1.505 70.366 68.868 -0.011 0.000 0.976 37 T HN 1.314 nan 8.240 nan 0.000 0.441 38 A N 2.509 125.343 122.820 0.024 0.000 2.409 38 A HA 0.544 4.839 4.320 -0.042 0.000 0.262 38 A C 1.053 178.645 177.584 0.015 0.000 1.113 38 A CA -0.124 51.944 52.037 0.053 0.000 0.790 38 A CB 0.103 19.156 19.000 0.089 0.000 1.046 38 A HN 0.874 nan 8.150 nan 0.000 0.496 39 T N 1.863 116.419 114.554 0.002 0.000 3.138 39 T HA 0.119 4.444 4.350 -0.042 0.000 0.245 39 T C 0.797 175.478 174.700 -0.032 0.000 0.982 39 T CA 0.423 62.509 62.100 -0.023 0.000 1.134 39 T CB -0.080 68.763 68.868 -0.041 0.000 1.032 39 T HN 0.674 nan 8.240 nan 0.000 0.442 40 K N 2.210 122.568 120.400 -0.070 0.000 2.230 40 K HA 0.276 4.571 4.320 -0.042 0.000 0.253 40 K C -0.143 176.472 176.600 0.025 0.000 1.008 40 K CA 0.038 56.271 56.287 -0.090 0.000 0.910 40 K CB 0.204 32.512 32.500 -0.320 0.000 0.994 40 K HN 0.086 nan 8.250 nan 0.000 0.495 41 T N 4.255 118.843 114.554 0.056 0.000 2.831 41 T HA 0.053 4.378 4.350 -0.042 0.000 0.291 41 T C -2.298 172.511 174.700 0.181 0.000 0.981 41 T CA -0.929 61.231 62.100 0.100 0.000 1.174 41 T CB 0.097 69.025 68.868 0.100 0.000 0.929 41 T HN 0.287 nan 8.240 nan 0.000 0.532 42 P HA 0.196 nan 4.420 nan 0.000 0.271 42 P C -0.587 176.857 177.300 0.241 0.000 1.216 42 P CA -0.392 62.865 63.100 0.261 0.000 0.771 42 P CB 0.481 32.277 31.700 0.160 0.000 0.864 43 V N 5.518 125.616 119.914 0.307 0.000 2.465 43 V HA 0.291 4.386 4.120 -0.042 0.000 0.279 43 V C 0.490 176.713 176.094 0.214 0.000 1.045 43 V CA -0.190 62.236 62.300 0.209 0.000 0.938 43 V CB 0.707 32.618 31.823 0.146 0.000 0.986 43 V HN 0.390 nan 8.190 nan 0.000 0.467 44 I N 5.468 126.114 120.570 0.127 0.000 2.382 44 I HA 0.338 4.482 4.170 -0.042 0.000 0.286 44 I C -0.722 175.414 176.117 0.033 0.000 1.002 44 I CA -0.462 60.913 61.300 0.126 0.000 1.135 44 I CB 1.526 39.615 38.000 0.149 0.000 1.288 44 I HN 0.515 nan 8.210 nan 0.000 0.448 45 F N 8.563 128.354 119.950 -0.266 0.000 2.420 45 F HA 0.488 4.990 4.527 -0.042 0.000 0.352 45 F C -0.563 175.158 175.800 -0.132 0.000 1.108 45 F CA -0.754 57.027 58.000 -0.366 0.000 1.162 45 F CB 0.568 39.053 39.000 -0.859 0.000 1.118 45 F HN 0.146 nan 8.300 nan 0.000 0.510 46 I N 7.322 127.554 120.570 -0.563 0.000 2.382 46 I HA 0.144 4.289 4.170 -0.042 0.000 0.285 46 I C -0.059 175.633 176.117 -0.709 0.000 1.007 46 I CA -0.555 60.411 61.300 -0.557 0.000 1.142 46 I CB 0.539 38.375 38.000 -0.274 0.000 1.289 46 I HN 0.702 nan 8.210 nan 0.000 0.453 47 H N 4.276 122.922 119.070 -0.707 0.000 2.639 47 H HA 0.695 5.225 4.556 -0.043 0.000 0.373 47 H C 0.527 175.903 175.328 0.080 0.000 1.372 47 H CA -0.421 55.380 56.048 -0.411 0.000 1.448 47 H CB 0.428 30.043 29.762 -0.246 0.000 1.544 47 H HN 0.571 nan 8.280 nan 0.000 0.615 48 G N -0.464 108.606 108.800 0.450 0.000 2.557 48 G HA2 0.141 4.076 3.960 -0.042 0.000 0.302 48 G HA3 0.141 4.076 3.960 -0.042 0.000 0.302 48 G C -0.363 174.754 174.900 0.362 0.000 1.311 48 G CA -0.982 44.289 45.100 0.285 0.000 1.030 48 G HN 0.823 nan 8.290 nan 0.000 0.509 49 N N -0.632 118.214 118.700 0.242 0.000 2.479 49 N HA 0.339 5.053 4.740 -0.042 0.000 0.257 49 N C 1.367 177.036 175.510 0.266 0.000 1.232 49 N CA 1.218 54.403 53.050 0.225 0.000 0.920 49 N CB 0.819 39.425 38.487 0.198 0.000 1.105 49 N HN 1.242 nan 8.380 nan 0.000 0.444 50 G N 1.161 110.084 108.800 0.206 0.000 2.155 50 G HA2 -0.245 3.689 3.960 -0.042 0.000 0.257 50 G HA3 -0.245 3.689 3.960 -0.042 0.000 0.257 50 G C -0.006 175.030 174.900 0.227 0.000 0.983 50 G CA 0.647 45.887 45.100 0.233 0.000 0.676 50 G HN 0.749 nan 8.290 nan 0.000 0.528 51 D N -0.225 120.269 120.400 0.157 0.000 2.687 51 D HA 0.650 5.265 4.640 -0.042 0.000 0.264 51 D C 0.208 176.225 176.300 -0.470 0.000 1.091 51 D CA -0.013 54.037 54.000 0.084 0.000 1.123 51 D CB 1.453 42.498 40.800 0.409 0.000 1.407 51 D HN 0.505 nan 8.370 nan 0.000 0.591 52 N N -1.918 116.522 118.700 -0.433 0.000 2.853 52 N HA 0.542 5.257 4.740 -0.042 0.000 0.258 52 N C -0.116 175.327 175.510 -0.111 0.000 1.444 52 N CA -0.481 52.175 53.050 -0.658 0.000 0.837 52 N CB 1.070 39.386 38.487 -0.286 0.000 1.489 52 N HN 0.176 nan 8.380 nan 0.000 0.529 53 A N -0.056 122.802 122.820 0.063 0.000 2.019 53 A HA -0.039 4.255 4.320 -0.042 0.000 0.219 53 A C 1.552 179.471 177.584 0.559 0.000 1.164 53 A CA 1.018 53.325 52.037 0.451 0.000 0.644 53 A CB -0.899 18.306 19.000 0.343 0.000 0.805 53 A HN 0.649 nan 8.150 nan 0.000 0.449 54 I N 0.220 120.942 120.570 0.253 0.000 2.676 54 I HA -0.093 4.051 4.170 -0.042 0.000 0.259 54 I C 1.913 178.064 176.117 0.055 0.000 1.194 54 I CA 1.065 62.415 61.300 0.083 0.000 1.473 54 I CB -1.514 36.485 38.000 -0.002 0.000 1.096 54 I HN 0.157 nan 8.210 nan 0.000 0.443 55 S N 0.959 116.779 115.700 0.201 0.000 2.584 55 S HA -0.119 4.326 4.470 -0.042 0.000 0.240 55 S C 1.668 176.307 174.600 0.064 0.000 0.975 55 S CA 0.388 58.690 58.200 0.170 0.000 0.949 55 S CB -0.574 62.814 63.200 0.313 0.000 0.761 55 S HN 0.317 nan 8.310 nan 0.000 0.536 56 F N 2.288 122.077 119.950 -0.269 0.000 2.333 56 F HA -0.071 4.431 4.527 -0.043 0.000 0.300 56 F C 1.543 177.140 175.800 -0.337 0.000 1.083 56 F CA 0.759 58.415 58.000 -0.573 0.000 1.395 56 F CB -0.124 38.562 39.000 -0.523 0.000 1.056 56 F HN 0.131 nan 8.300 nan 0.000 0.529 57 D N -0.295 119.977 120.400 -0.214 0.000 2.427 57 D HA 0.038 4.653 4.640 -0.042 0.000 0.224 57 D C 0.467 176.680 176.300 -0.144 0.000 1.157 57 D CA -0.008 53.871 54.000 -0.203 0.000 0.828 57 D CB -0.129 40.499 40.800 -0.286 0.000 0.974 57 D HN -0.166 nan 8.370 nan 0.000 0.498 58 M N 1.919 121.445 119.600 -0.124 0.000 2.260 58 M HA 0.133 4.587 4.480 -0.042 0.000 0.348 58 M C -2.174 174.069 176.300 -0.096 0.000 1.342 58 M CA -1.691 53.557 55.300 -0.086 0.000 1.040 58 M CB 0.497 33.069 32.600 -0.048 0.000 1.810 58 M HN 0.009 nan 8.290 nan 0.000 0.453 59 P HA 0.228 nan 4.420 nan 0.000 0.271 59 P C -2.618 174.636 177.300 -0.078 0.000 1.220 59 P CA -1.072 61.980 63.100 -0.079 0.000 0.768 59 P CB -0.457 31.200 31.700 -0.073 0.000 0.848 60 P HA 0.188 nan 4.420 nan 0.000 0.270 60 P C 0.418 177.683 177.300 -0.058 0.000 1.223 60 P CA 0.258 63.322 63.100 -0.060 0.000 0.785 60 P CB 0.442 32.112 31.700 -0.050 0.000 0.923 61 G N 0.518 109.288 108.800 -0.050 0.000 2.489 61 G HA2 0.266 4.200 3.960 -0.042 0.000 0.327 61 G HA3 0.266 4.200 3.960 -0.042 0.000 0.327 61 G C -0.842 174.040 174.900 -0.030 0.000 1.189 61 G CA -0.633 44.437 45.100 -0.051 0.000 0.962 61 G HN 0.544 nan 8.290 nan 0.000 0.486 62 N N 0.030 118.715 118.700 -0.025 0.000 2.520 62 N HA 0.184 4.899 4.740 -0.042 0.000 0.273 62 N C -0.612 174.906 175.510 0.013 0.000 1.155 62 N CA -0.186 52.861 53.050 -0.006 0.000 0.967 62 N CB 1.267 39.752 38.487 -0.005 0.000 1.092 62 N HN 0.053 nan 8.380 nan 0.000 0.457 63 V N 2.556 122.490 119.914 0.035 0.000 2.370 63 V HA 0.086 4.181 4.120 -0.042 0.000 0.279 63 V C 0.700 176.887 176.094 0.154 0.000 1.029 63 V CA -0.773 61.570 62.300 0.071 0.000 0.870 63 V CB 1.059 32.886 31.823 0.006 0.000 0.984 63 V HN 0.716 nan 8.190 nan 0.000 0.451 64 S N 4.268 120.047 115.700 0.131 0.000 2.673 64 S HA 0.297 4.741 4.470 -0.042 0.000 0.308 64 S C 1.409 176.093 174.600 0.140 0.000 1.246 64 S CA 1.047 59.313 58.200 0.109 0.000 1.077 64 S CB -0.327 62.922 63.200 0.082 0.000 0.814 64 S HN 1.932 nan 8.310 nan 0.000 0.503 65 G N 4.165 112.984 108.800 0.031 0.000 2.179 65 G HA2 -0.283 3.652 3.960 -0.042 0.000 0.260 65 G HA3 -0.283 3.652 3.960 -0.042 0.000 0.260 65 G C 0.284 175.037 174.900 -0.246 0.000 0.977 65 G CA 0.712 45.741 45.100 -0.117 0.000 0.641 65 G HN 0.788 nan 8.290 nan 0.000 0.533 66 Y N 0.046 120.324 120.300 -0.037 0.000 2.448 66 Y HA 0.451 4.976 4.550 -0.042 0.000 0.257 66 Y C 1.561 177.416 175.900 -0.075 0.000 1.089 66 Y CA 0.509 58.572 58.100 -0.061 0.000 1.245 66 Y CB 1.273 39.684 38.460 -0.081 0.000 1.282 66 Y HN 1.202 nan 8.280 nan 0.000 0.529 67 G N 1.699 110.546 108.800 0.079 0.000 3.396 67 G HA2 -0.214 3.721 3.960 -0.042 0.000 0.682 67 G HA3 -0.214 3.721 3.960 -0.042 0.000 0.682 67 G C -0.256 174.641 174.900 -0.005 0.000 0.924 67 G CA -0.226 44.886 45.100 0.020 0.000 0.770 67 G HN 0.054 nan 8.290 nan 0.000 0.484 68 T N 5.397 119.941 114.554 -0.018 0.000 2.866 68 T HA 0.332 4.657 4.350 -0.042 0.000 0.293 68 T C -1.401 173.271 174.700 -0.046 0.000 1.005 68 T CA 0.319 62.400 62.100 -0.032 0.000 1.162 68 T CB 0.538 69.389 68.868 -0.029 0.000 0.968 68 T HN 0.544 nan 8.240 nan 0.000 0.530 69 P HA 0.109 nan 4.420 nan 0.000 0.265 69 P C 0.348 177.621 177.300 -0.045 0.000 1.187 69 P CA -0.101 62.969 63.100 -0.050 0.000 0.766 69 P CB 0.400 32.085 31.700 -0.024 0.000 0.820 70 A N 4.293 127.086 122.820 -0.044 0.000 2.067 70 A HA -0.024 4.271 4.320 -0.042 0.000 0.217 70 A C 0.821 178.375 177.584 -0.050 0.000 1.156 70 A CA 1.233 53.244 52.037 -0.043 0.000 0.683 70 A CB -0.151 18.826 19.000 -0.038 0.000 0.808 70 A HN 0.515 nan 8.150 nan 0.000 0.455 71 R N -0.438 120.026 120.500 -0.060 0.000 2.651 71 R HA 0.390 4.705 4.340 -0.042 0.000 0.278 71 R C -0.269 175.970 176.300 -0.102 0.000 1.010 71 R CA 0.002 56.056 56.100 -0.077 0.000 0.896 71 R CB 1.862 32.110 30.300 -0.086 0.000 1.211 71 R HN 0.354 nan 8.270 nan 0.000 0.456 72 S N 0.217 115.849 115.700 -0.114 0.000 2.580 72 S HA -0.000 4.444 4.470 -0.042 0.000 0.261 72 S C 1.427 175.875 174.600 -0.254 0.000 1.366 72 S CA -0.677 57.424 58.200 -0.166 0.000 0.996 72 S CB 0.636 63.748 63.200 -0.146 0.000 0.902 72 S HN 0.344 nan 8.310 nan 0.000 0.566 73 V N 1.081 120.755 119.914 -0.400 0.000 2.295 73 V HA -0.169 3.926 4.120 -0.042 0.000 0.246 73 V C 2.054 177.752 176.094 -0.660 0.000 1.049 73 V CA 2.336 64.278 62.300 -0.597 0.000 1.024 73 V CB -1.557 29.705 31.823 -0.935 0.000 0.648 73 V HN 0.930 nan 8.190 nan 0.000 0.447 74 Y N 1.641 121.448 120.300 -0.820 0.000 2.128 74 Y HA -0.266 4.258 4.550 -0.042 0.000 0.284 74 Y C 2.369 178.106 175.900 -0.272 0.000 1.154 74 Y CA 1.846 59.658 58.100 -0.479 0.000 1.149 74 Y CB -0.555 37.698 38.460 -0.346 0.000 0.976 74 Y HN 0.141 nan 8.280 nan 0.000 0.505 75 A N -0.293 122.379 122.820 -0.246 0.000 2.015 75 A HA -0.146 4.149 4.320 -0.042 0.000 0.219 75 A C 2.061 179.494 177.584 -0.251 0.000 1.163 75 A CA 1.625 53.502 52.037 -0.267 0.000 0.646 75 A CB -0.737 18.205 19.000 -0.096 0.000 0.806 75 A HN 0.564 nan 8.150 nan 0.000 0.448 76 E N 0.438 120.500 120.200 -0.231 0.000 2.077 76 E HA -0.121 4.203 4.350 -0.042 0.000 0.193 76 E C 1.819 178.317 176.600 -0.169 0.000 0.989 76 E CA 1.250 57.547 56.400 -0.172 0.000 0.800 76 E CB -0.394 29.210 29.700 -0.160 0.000 0.746 76 E HN 0.591 nan 8.360 nan 0.000 0.452 77 L N 0.260 121.325 121.223 -0.264 0.000 2.046 77 L HA -0.174 4.141 4.340 -0.042 0.000 0.208 77 L C 2.438 179.260 176.870 -0.080 0.000 1.077 77 L CA 1.183 55.887 54.840 -0.226 0.000 0.747 77 L CB -0.538 41.216 42.059 -0.507 0.000 0.896 77 L HN 0.089 nan 8.230 nan 0.000 0.432 78 K N 0.404 120.642 120.400 -0.270 0.000 2.063 78 K HA -0.133 4.162 4.320 -0.042 0.000 0.208 78 K C 2.166 178.716 176.600 -0.084 0.000 1.048 78 K CA 1.552 57.721 56.287 -0.197 0.000 0.928 78 K CB -0.488 31.789 32.500 -0.370 0.000 0.713 78 K HN 0.280 nan 8.250 nan 0.000 0.442 79 A N 1.552 124.314 122.820 -0.097 0.000 2.019 79 A HA -0.124 4.170 4.320 -0.042 0.000 0.219 79 A C 1.896 179.471 177.584 -0.015 0.000 1.164 79 A CA 1.081 53.086 52.037 -0.053 0.000 0.644 79 A CB -0.167 18.797 19.000 -0.060 0.000 0.805 79 A HN 0.121 nan 8.150 nan 0.000 0.449 80 R N -1.252 119.258 120.500 0.017 0.000 2.310 80 R HA 0.139 4.454 4.340 -0.042 0.000 0.202 80 R C 1.205 177.537 176.300 0.053 0.000 0.933 80 R CA 0.799 56.931 56.100 0.053 0.000 1.054 80 R CB -0.220 30.141 30.300 0.102 0.000 0.985 80 R HN 0.791 nan 8.270 nan 0.000 0.489 81 G N -0.130 108.695 108.800 0.042 0.000 2.192 81 G HA2 -0.257 3.677 3.960 -0.042 0.000 0.193 81 G HA3 -0.257 3.677 3.960 -0.042 0.000 0.193 81 G C -0.109 174.774 174.900 -0.028 0.000 0.999 81 G CA -0.517 44.574 45.100 -0.014 0.000 0.659 81 G HN 0.286 nan 8.290 nan 0.000 0.503 82 Y N 2.019 122.292 120.300 -0.045 0.000 2.480 82 Y HA 0.382 4.907 4.550 -0.042 0.000 0.338 82 Y C 1.149 177.024 175.900 -0.040 0.000 1.220 82 Y CA 0.629 58.712 58.100 -0.028 0.000 1.430 82 Y CB 0.597 39.041 38.460 -0.027 0.000 1.311 82 Y HN 0.557 nan 8.280 nan 0.000 0.575 83 N N -0.441 118.339 118.700 0.134 0.000 2.592 83 N HA 0.184 4.898 4.740 -0.042 0.000 0.292 83 N C -0.382 175.194 175.510 0.110 0.000 1.260 83 N CA -0.718 52.387 53.050 0.091 0.000 0.910 83 N CB 0.598 39.122 38.487 0.061 0.000 1.257 83 N HN 0.405 nan 8.380 nan 0.000 0.569 84 D N -0.623 119.832 120.400 0.091 0.000 2.378 84 D HA 0.019 4.633 4.640 -0.042 0.000 0.227 84 D C 0.308 176.553 176.300 -0.091 0.000 1.012 84 D CA 0.480 54.516 54.000 0.059 0.000 0.905 84 D CB -0.419 40.449 40.800 0.114 0.000 0.895 84 D HN 0.460 nan 8.370 nan 0.000 0.532 85 c N 0.252 118.878 118.600 0.043 0.000 2.613 85 c HA 0.162 4.707 4.570 -0.042 0.000 0.273 85 c C 1.542 175.797 174.090 0.275 0.000 1.304 85 c CA -0.184 56.253 56.329 0.180 0.000 1.702 85 c CB -0.740 41.911 42.510 0.235 0.000 1.792 85 c HN 0.263 nan 8.230 nan 0.000 0.588 86 E N 0.059 120.353 120.200 0.158 0.000 2.676 86 E HA 0.330 4.655 4.350 -0.042 0.000 0.222 86 E C -0.378 176.427 176.600 0.342 0.000 0.968 86 E CA 0.188 56.800 56.400 0.353 0.000 1.090 86 E CB 0.678 30.586 29.700 0.346 0.000 1.066 86 E HN 0.551 nan 8.360 nan 0.000 0.496 87 I N 0.633 121.203 120.570 -0.001 0.000 2.571 87 I HA 0.430 4.574 4.170 -0.042 0.000 0.289 87 I C -1.067 174.900 176.117 -0.250 0.000 1.115 87 I CA -0.777 60.597 61.300 0.124 0.000 1.045 87 I CB 1.238 39.454 38.000 0.360 0.000 1.238 87 I HN -0.167 nan 8.210 nan 0.000 0.424 88 F N 2.717 122.650 119.950 -0.030 0.000 2.613 88 F HA 0.882 5.384 4.527 -0.043 0.000 0.310 88 F C 0.400 175.784 175.800 -0.692 0.000 1.085 88 F CA -0.791 56.973 58.000 -0.393 0.000 0.945 88 F CB 2.629 41.508 39.000 -0.201 0.000 1.298 88 F HN 0.475 nan 8.300 nan 0.000 0.455 89 G N 0.411 108.749 108.800 -0.770 0.000 2.742 89 G HA2 0.558 4.493 3.960 -0.042 0.000 0.296 89 G HA3 0.558 4.493 3.960 -0.042 0.000 0.296 89 G C -2.537 172.059 174.900 -0.507 0.000 1.436 89 G CA -0.824 43.965 45.100 -0.520 0.000 0.928 89 G HN 0.673 nan 8.290 nan 0.000 0.520 90 V N 0.370 119.869 119.914 -0.691 0.000 2.735 90 V HA 0.794 4.889 4.120 -0.042 0.000 0.310 90 V C -0.296 175.732 176.094 -0.109 0.000 1.061 90 V CA -0.495 61.413 62.300 -0.654 0.000 0.913 90 V CB 2.391 33.365 31.823 -1.415 0.000 1.005 90 V HN 0.824 nan 8.190 nan 0.000 0.428 91 T N 6.786 121.366 114.554 0.044 0.000 2.733 91 T HA 0.319 4.643 4.350 -0.042 0.000 0.294 91 T C 0.064 174.941 174.700 0.296 0.000 0.956 91 T CA 0.190 62.412 62.100 0.203 0.000 0.987 91 T CB 0.335 69.236 68.868 0.054 0.000 0.920 91 T HN 0.779 nan 8.240 nan 0.000 0.470 92 Y N 2.246 122.767 120.300 0.368 0.000 2.458 92 Y HA 0.598 5.121 4.550 -0.044 0.000 0.256 92 Y C -0.114 175.918 175.900 0.220 0.000 1.159 92 Y CA -0.798 57.428 58.100 0.210 0.000 1.261 92 Y CB -0.106 38.337 38.460 -0.028 0.000 1.119 92 Y HN 0.315 nan 8.280 nan 0.000 0.524 93 L N 1.937 123.072 121.223 -0.147 0.000 2.322 93 L HA 0.462 4.777 4.340 -0.042 0.000 0.281 93 L C 0.410 176.893 176.870 -0.645 0.000 1.014 93 L CA -1.219 53.422 54.840 -0.332 0.000 0.815 93 L CB 1.877 43.765 42.059 -0.284 0.000 1.247 93 L HN 0.257 nan 8.230 nan 0.000 0.421 94 S N 1.045 116.084 115.700 -1.101 0.000 2.596 94 S HA 0.103 4.547 4.470 -0.042 0.000 0.260 94 S C 1.155 175.509 174.600 -0.410 0.000 1.336 94 S CA -0.378 57.189 58.200 -1.055 0.000 0.993 94 S CB 1.283 63.988 63.200 -0.825 0.000 0.923 94 S HN 0.599 nan 8.310 nan 0.000 0.567 95 S N 1.207 116.767 115.700 -0.233 0.000 2.370 95 S HA -0.143 4.302 4.470 -0.042 0.000 0.226 95 S C 2.314 176.846 174.600 -0.113 0.000 1.033 95 S CA 1.649 59.772 58.200 -0.128 0.000 1.011 95 S CB -0.869 62.290 63.200 -0.067 0.000 0.852 95 S HN 0.947 nan 8.310 nan 0.000 0.457 96 S N 1.306 116.933 115.700 -0.122 0.000 2.406 96 S HA -0.029 4.415 4.470 -0.042 0.000 0.228 96 S C 1.593 176.145 174.600 -0.080 0.000 1.020 96 S CA 0.839 58.989 58.200 -0.084 0.000 0.965 96 S CB -0.430 62.721 63.200 -0.080 0.000 0.798 96 S HN 0.542 nan 8.310 nan 0.000 0.488 97 E N 1.345 121.463 120.200 -0.137 0.000 2.110 97 E HA -0.162 4.162 4.350 -0.042 0.000 0.193 97 E C 2.404 178.973 176.600 -0.051 0.000 0.988 97 E CA 1.319 57.656 56.400 -0.105 0.000 0.804 97 E CB -0.245 29.343 29.700 -0.187 0.000 0.745 97 E HN 0.673 nan 8.360 nan 0.000 0.458 98 Q N -0.474 119.274 119.800 -0.087 0.000 2.181 98 Q HA -0.106 4.208 4.340 -0.042 0.000 0.205 98 Q C 2.002 178.027 176.000 0.042 0.000 0.980 98 Q CA 1.242 57.025 55.803 -0.033 0.000 0.862 98 Q CB -0.023 28.671 28.738 -0.073 0.000 0.905 98 Q HN 0.283 nan 8.270 nan 0.000 0.429 99 G N -1.067 107.750 108.800 0.028 0.000 3.042 99 G HA2 0.033 3.968 3.960 -0.042 0.000 0.212 99 G HA3 0.033 3.968 3.960 -0.042 0.000 0.212 99 G C 0.241 175.200 174.900 0.099 0.000 1.166 99 G CA -0.140 44.996 45.100 0.060 0.000 0.767 99 G HN 0.040 nan 8.290 nan 0.000 0.546 100 S N 0.302 116.071 115.700 0.115 0.000 2.204 100 S HA 0.497 4.942 4.470 -0.042 0.000 0.147 100 S C 1.262 176.003 174.600 0.234 0.000 1.711 100 S CA -0.062 58.256 58.200 0.197 0.000 1.274 100 S CB 1.029 64.362 63.200 0.222 0.000 1.257 100 S HN 0.385 nan 8.310 nan 0.000 0.404 101 A N 2.274 125.221 122.820 0.213 0.000 1.978 101 A HA -0.187 4.108 4.320 -0.042 0.000 0.220 101 A C 2.281 180.024 177.584 0.266 0.000 1.170 101 A CA 1.486 53.662 52.037 0.232 0.000 0.636 101 A CB -0.306 18.850 19.000 0.260 0.000 0.810 101 A HN 0.692 nan 8.150 nan 0.000 0.448 102 Q N -1.334 118.626 119.800 0.266 0.000 2.437 102 Q HA -0.144 4.170 4.340 -0.042 0.000 0.210 102 Q C 0.770 176.717 176.000 -0.088 0.000 0.972 102 Q CA 1.404 57.306 55.803 0.165 0.000 0.903 102 Q CB -0.602 28.211 28.738 0.125 0.000 0.967 102 Q HN 0.748 nan 8.270 nan 0.000 0.486 103 Y N 1.106 121.476 120.300 0.116 0.000 2.457 103 Y HA 0.240 4.762 4.550 -0.047 0.000 0.263 103 Y C 0.172 176.105 175.900 0.054 0.000 1.164 103 Y CA -0.511 57.645 58.100 0.094 0.000 1.274 103 Y CB 0.400 38.897 38.460 0.062 0.000 1.097 103 Y HN 0.087 nan 8.280 nan 0.000 0.523 104 N N 1.199 119.962 118.700 0.104 0.000 2.434 104 N HA 0.174 4.888 4.740 -0.042 0.000 0.272 104 N C -0.751 174.685 175.510 -0.123 0.000 1.040 104 N CA -0.200 52.811 53.050 -0.066 0.000 0.956 104 N CB 0.851 39.314 38.487 -0.040 0.000 1.108 104 N HN 0.268 nan 8.380 nan 0.000 0.481 105 Y N -1.268 118.870 120.300 -0.271 0.000 2.790 105 Y HA 0.570 5.097 4.550 -0.038 0.000 0.323 105 Y C -0.628 174.888 175.900 -0.641 0.000 1.230 105 Y CA -1.331 56.476 58.100 -0.488 0.000 1.121 105 Y CB 0.515 38.774 38.460 -0.335 0.000 1.328 105 Y HN 0.315 nan 8.280 nan 0.000 0.514 106 H N 0.819 119.589 119.070 -0.499 0.000 2.527 106 H HA 0.673 5.203 4.556 -0.044 0.000 0.321 106 H C -0.464 174.568 175.328 -0.494 0.000 1.087 106 H CA 0.089 55.721 56.048 -0.694 0.000 1.337 106 H CB 1.333 30.236 29.762 -1.431 0.000 1.440 106 H HN 0.837 nan 8.280 nan 0.000 0.490 107 S N 0.373 115.682 115.700 -0.651 0.000 2.615 107 S HA 0.159 4.604 4.470 -0.042 0.000 0.268 107 S C 0.838 174.594 174.600 -1.405 0.000 1.146 107 S CA -0.347 57.433 58.200 -0.699 0.000 0.818 107 S CB 0.763 63.783 63.200 -0.299 0.000 1.111 107 S HN 0.574 nan 8.310 nan 0.000 0.465 108 S N 0.400 115.504 115.700 -0.994 0.000 2.442 108 S HA -0.072 4.373 4.470 -0.042 0.000 0.236 108 S C 1.587 175.869 174.600 -0.530 0.000 1.007 108 S CA 1.636 59.264 58.200 -0.955 0.000 0.965 108 S CB -1.319 61.466 63.200 -0.692 0.000 0.773 108 S HN 0.812 nan 8.310 nan 0.000 0.504 109 T N 2.456 116.771 114.554 -0.399 0.000 2.720 109 T HA -0.059 4.266 4.350 -0.042 0.000 0.268 109 T C 1.769 176.345 174.700 -0.208 0.000 1.037 109 T CA 1.504 63.469 62.100 -0.225 0.000 1.144 109 T CB -0.194 68.562 68.868 -0.188 0.000 0.864 109 T HN 0.374 nan 8.240 nan 0.000 0.444 110 K N 0.390 120.578 120.400 -0.354 0.000 2.137 110 K HA 0.071 4.366 4.320 -0.042 0.000 0.202 110 K C 2.048 178.571 176.600 -0.127 0.000 1.052 110 K CA 0.845 56.997 56.287 -0.225 0.000 0.961 110 K CB -0.604 31.725 32.500 -0.286 0.000 0.741 110 K HN 0.451 nan 8.250 nan 0.000 0.452 111 Y N 1.256 121.474 120.300 -0.136 0.000 2.207 111 Y HA -0.096 4.429 4.550 -0.042 0.000 0.287 111 Y C 2.410 178.385 175.900 0.124 0.000 1.156 111 Y CA 0.468 58.554 58.100 -0.024 0.000 1.182 111 Y CB -1.378 37.051 38.460 -0.051 0.000 0.979 111 Y HN 0.020 nan 8.280 nan 0.000 0.521 112 A N 0.296 123.253 122.820 0.228 0.000 1.933 112 A HA -0.125 4.169 4.320 -0.042 0.000 0.218 112 A C 2.316 179.935 177.584 0.059 0.000 1.175 112 A CA 1.565 53.717 52.037 0.192 0.000 0.628 112 A CB -1.068 18.022 19.000 0.150 0.000 0.814 112 A HN 0.456 nan 8.150 nan 0.000 0.444 113 I N -0.413 120.183 120.570 0.044 0.000 2.179 113 I HA -0.256 3.888 4.170 -0.042 0.000 0.242 113 I C 2.297 178.444 176.117 0.049 0.000 1.088 113 I CA 1.373 62.696 61.300 0.038 0.000 1.357 113 I CB -0.339 37.697 38.000 0.060 0.000 1.051 113 I HN 0.293 nan 8.210 nan 0.000 0.409 114 I N 0.631 121.215 120.570 0.023 0.000 2.202 114 I HA -0.283 3.862 4.170 -0.042 0.000 0.242 114 I C 2.618 178.751 176.117 0.027 0.000 1.091 114 I CA 1.181 62.490 61.300 0.015 0.000 1.368 114 I CB -0.339 37.630 38.000 -0.053 0.000 1.058 114 I HN 0.161 nan 8.210 nan 0.000 0.410 115 K N 1.221 121.590 120.400 -0.053 0.000 2.009 115 K HA -0.167 4.128 4.320 -0.042 0.000 0.210 115 K C 1.975 178.471 176.600 -0.173 0.000 1.049 115 K CA 2.271 58.420 56.287 -0.230 0.000 0.929 115 K CB -0.773 31.288 32.500 -0.732 0.000 0.714 115 K HN 0.145 nan 8.250 nan 0.000 0.440 116 T N 0.459 114.941 114.554 -0.119 0.000 2.788 116 T HA -0.095 4.230 4.350 -0.042 0.000 0.268 116 T C 1.466 176.155 174.700 -0.019 0.000 1.044 116 T CA 1.344 63.396 62.100 -0.081 0.000 1.139 116 T CB -0.462 68.375 68.868 -0.052 0.000 0.867 116 T HN 0.257 nan 8.240 nan 0.000 0.454 117 F N 1.552 121.445 119.950 -0.095 0.000 2.102 117 F HA -0.048 4.454 4.527 -0.042 0.000 0.298 117 F C 1.984 177.741 175.800 -0.073 0.000 1.105 117 F CA 0.935 58.901 58.000 -0.058 0.000 1.239 117 F CB -0.425 38.564 39.000 -0.017 0.000 0.991 117 F HN 0.087 nan 8.300 nan 0.000 0.474 118 I N 0.093 120.677 120.570 0.023 0.000 2.151 118 I HA -0.357 3.787 4.170 -0.042 0.000 0.243 118 I C 2.055 178.069 176.117 -0.171 0.000 1.080 118 I CA 1.650 62.893 61.300 -0.095 0.000 1.339 118 I CB -0.644 37.321 38.000 -0.057 0.000 1.039 118 I HN 0.110 nan 8.210 nan 0.000 0.409 119 D N 0.955 121.268 120.400 -0.144 0.000 2.123 119 D HA -0.168 4.447 4.640 -0.042 0.000 0.196 119 D C 2.183 178.393 176.300 -0.150 0.000 0.992 119 D CA 1.163 55.082 54.000 -0.136 0.000 0.833 119 D CB -0.244 40.482 40.800 -0.124 0.000 0.954 119 D HN 0.243 nan 8.370 nan 0.000 0.455 120 K N 0.519 120.806 120.400 -0.187 0.000 2.097 120 K HA -0.023 4.272 4.320 -0.042 0.000 0.205 120 K C 2.251 178.771 176.600 -0.134 0.000 1.050 120 K CA 0.244 56.434 56.287 -0.161 0.000 0.938 120 K CB -0.438 31.908 32.500 -0.256 0.000 0.718 120 K HN 0.111 nan 8.250 nan 0.000 0.442 121 V N 1.687 121.361 119.914 -0.399 0.000 2.358 121 V HA -0.217 3.877 4.120 -0.042 0.000 0.246 121 V C 2.229 178.092 176.094 -0.385 0.000 1.047 121 V CA 1.597 63.476 62.300 -0.701 0.000 1.035 121 V CB -0.347 30.864 31.823 -1.020 0.000 0.658 121 V HN 0.302 nan 8.190 nan 0.000 0.452 122 K N 0.372 120.623 120.400 -0.249 0.000 2.032 122 K HA -0.182 4.112 4.320 -0.042 0.000 0.209 122 K C 2.294 178.840 176.600 -0.091 0.000 1.048 122 K CA 1.682 57.884 56.287 -0.142 0.000 0.927 122 K CB -0.464 31.972 32.500 -0.107 0.000 0.712 122 K HN 0.477 nan 8.250 nan 0.000 0.441 123 A N 0.442 123.221 122.820 -0.068 0.000 1.898 123 A HA -0.194 4.101 4.320 -0.042 0.000 0.216 123 A C 2.073 179.665 177.584 0.015 0.000 1.181 123 A CA 1.279 53.301 52.037 -0.026 0.000 0.620 123 A CB -0.747 18.242 19.000 -0.018 0.000 0.819 123 A HN 0.435 nan 8.150 nan 0.000 0.442 124 Y N 1.762 122.013 120.300 -0.082 0.000 2.224 124 Y HA -0.196 4.329 4.550 -0.042 0.000 0.289 124 Y C 2.688 178.566 175.900 -0.037 0.000 1.146 124 Y CA 2.358 60.445 58.100 -0.022 0.000 1.182 124 Y CB -0.333 38.146 38.460 0.032 0.000 0.983 124 Y HN 0.417 nan 8.280 nan 0.000 0.524 125 T N -3.560 110.964 114.554 -0.051 0.000 3.065 125 T HA 0.250 4.575 4.350 -0.042 0.000 0.252 125 T C 1.575 176.225 174.700 -0.083 0.000 1.099 125 T CA 0.460 62.514 62.100 -0.078 0.000 1.063 125 T CB -0.445 68.419 68.868 -0.006 0.000 0.948 125 T HN 0.648 nan 8.240 nan 0.000 0.506 126 G N 1.374 110.129 108.800 -0.077 0.000 2.176 126 G HA2 -0.238 3.696 3.960 -0.042 0.000 0.252 126 G HA3 -0.238 3.696 3.960 -0.042 0.000 0.252 126 G C -0.181 174.694 174.900 -0.042 0.000 1.024 126 G CA 0.279 45.344 45.100 -0.059 0.000 0.755 126 G HN 0.676 nan 8.290 nan 0.000 0.507 127 K N -0.608 119.766 120.400 -0.042 0.000 2.340 127 K HA 0.613 4.908 4.320 -0.042 0.000 0.244 127 K C 1.342 177.924 176.600 -0.030 0.000 0.973 127 K CA -0.181 56.089 56.287 -0.028 0.000 0.828 127 K CB 1.554 34.043 32.500 -0.018 0.000 1.226 127 K HN 0.244 nan 8.250 nan 0.000 0.437 128 S N 0.527 116.217 115.700 -0.015 0.000 2.524 128 S HA 0.058 4.502 4.470 -0.042 0.000 0.216 128 S C 0.316 174.913 174.600 -0.004 0.000 0.987 128 S CA -0.106 58.088 58.200 -0.011 0.000 0.909 128 S CB 0.217 63.417 63.200 -0.001 0.000 0.781 128 S HN 0.544 nan 8.310 nan 0.000 0.521 129 Q N 0.497 120.297 119.800 0.001 0.000 2.456 129 Q HA 0.690 5.004 4.340 -0.042 0.000 0.283 129 Q C -1.333 174.673 176.000 0.011 0.000 1.084 129 Q CA -1.034 54.777 55.803 0.014 0.000 0.801 129 Q CB 2.721 31.480 28.738 0.034 0.000 1.434 129 Q HN 0.297 nan 8.270 nan 0.000 0.419 130 V N -2.470 117.455 119.914 0.018 0.000 3.102 130 V HA 0.628 4.722 4.120 -0.042 0.000 0.312 130 V C -1.331 174.795 176.094 0.054 0.000 1.135 130 V CA -0.929 61.387 62.300 0.026 0.000 1.022 130 V CB 2.348 34.165 31.823 -0.011 0.000 1.056 130 V HN 0.627 nan 8.190 nan 0.000 0.436 131 D N 2.229 122.673 120.400 0.073 0.000 2.233 131 D HA 0.601 5.216 4.640 -0.042 0.000 0.240 131 D C -0.404 175.914 176.300 0.029 0.000 1.074 131 D CA 0.128 54.169 54.000 0.068 0.000 0.838 131 D CB 1.996 42.852 40.800 0.093 0.000 1.124 131 D HN 0.619 nan 8.370 nan 0.000 0.475 132 I N 1.657 122.205 120.570 -0.037 0.000 2.359 132 I HA 0.217 4.362 4.170 -0.042 0.000 0.294 132 I C -0.213 175.770 176.117 -0.223 0.000 0.987 132 I CA -0.873 60.337 61.300 -0.149 0.000 1.225 132 I CB 1.672 39.520 38.000 -0.253 0.000 1.366 132 I HN -0.077 nan 8.210 nan 0.000 0.466 133 V N 6.319 126.187 119.914 -0.077 0.000 2.326 133 V HA 0.615 4.709 4.120 -0.042 0.000 0.281 133 V C 0.201 176.374 176.094 0.133 0.000 1.015 133 V CA -0.388 61.943 62.300 0.051 0.000 0.823 133 V CB 1.110 33.074 31.823 0.235 0.000 1.009 133 V HN 0.829 nan 8.190 nan 0.000 0.436 134 A N 3.627 126.458 122.820 0.019 0.000 2.355 134 A HA 0.864 5.158 4.320 -0.042 0.000 0.324 134 A C -1.112 176.627 177.584 0.258 0.000 1.117 134 A CA -0.543 51.539 52.037 0.076 0.000 0.785 134 A CB 1.422 20.389 19.000 -0.055 0.000 1.254 134 A HN 0.959 nan 8.150 nan 0.000 0.453 135 H N 0.956 120.126 119.070 0.167 0.000 2.600 135 H HA 0.628 5.159 4.556 -0.041 0.000 0.357 135 H C 0.477 175.852 175.328 0.079 0.000 1.106 135 H CA 0.733 56.870 56.048 0.149 0.000 1.193 135 H CB 1.606 31.542 29.762 0.290 0.000 1.594 135 H HN 1.490 nan 8.280 nan 0.000 0.526 136 S N 3.045 118.403 115.700 -0.569 0.000 3.762 136 S HA -0.378 4.067 4.470 -0.042 0.000 0.627 136 S C 1.681 176.260 174.600 -0.036 0.000 2.389 136 S CA 1.762 59.679 58.200 -0.472 0.000 3.978 136 S CB -1.369 61.319 63.200 -0.854 0.000 0.234 136 S HN 0.959 nan 8.310 nan 0.000 0.960 137 M N 1.452 121.105 119.600 0.088 0.000 2.346 137 M HA 0.030 4.485 4.480 -0.042 0.000 0.263 137 M C 1.858 178.298 176.300 0.234 0.000 1.064 137 M CA 2.379 57.871 55.300 0.320 0.000 1.083 137 M CB -0.966 31.819 32.600 0.308 0.000 1.399 137 M HN 0.682 nan 8.290 nan 0.000 0.435 138 G N -0.510 108.375 108.800 0.141 0.000 2.448 138 G HA2 -0.140 3.794 3.960 -0.042 0.000 0.219 138 G HA3 -0.140 3.794 3.960 -0.042 0.000 0.219 138 G C 1.274 176.235 174.900 0.101 0.000 1.127 138 G CA 0.958 46.077 45.100 0.031 0.000 0.766 138 G HN 0.409 nan 8.290 nan 0.000 0.552 139 V N 1.912 121.950 119.914 0.207 0.000 2.244 139 V HA -0.209 3.886 4.120 -0.042 0.000 0.244 139 V C 3.243 179.592 176.094 0.425 0.000 1.042 139 V CA 2.431 64.954 62.300 0.371 0.000 1.006 139 V CB -0.777 31.261 31.823 0.360 0.000 0.641 139 V HN 0.577 nan 8.190 nan 0.000 0.446 140 S N -0.281 115.652 115.700 0.389 0.000 2.383 140 S HA -0.252 4.192 4.470 -0.042 0.000 0.227 140 S C 1.921 176.698 174.600 0.294 0.000 1.026 140 S CA 1.818 60.235 58.200 0.362 0.000 0.981 140 S CB -0.614 62.835 63.200 0.415 0.000 0.818 140 S HN 0.395 nan 8.310 nan 0.000 0.472 141 M N 2.476 122.244 119.600 0.281 0.000 2.159 141 M HA 0.002 4.456 4.480 -0.042 0.000 0.263 141 M C 2.173 178.501 176.300 0.047 0.000 1.063 141 M CA 1.386 56.772 55.300 0.142 0.000 1.110 141 M CB -0.848 31.619 32.600 -0.223 0.000 1.374 141 M HN 0.319 nan 8.290 nan 0.000 0.411 142 S N 0.047 115.797 115.700 0.084 0.000 2.368 142 S HA -0.050 4.395 4.470 -0.042 0.000 0.224 142 S C 1.823 176.493 174.600 0.118 0.000 1.029 142 S CA 1.273 59.542 58.200 0.116 0.000 0.988 142 S CB -0.500 62.849 63.200 0.249 0.000 0.838 142 S HN 0.493 nan 8.310 nan 0.000 0.462 143 L N 1.152 122.505 121.223 0.217 0.000 2.046 143 L HA -0.139 4.175 4.340 -0.042 0.000 0.208 143 L C 2.772 179.745 176.870 0.172 0.000 1.077 143 L CA 1.238 56.185 54.840 0.178 0.000 0.747 143 L CB -0.661 41.581 42.059 0.305 0.000 0.896 143 L HN 0.327 nan 8.230 nan 0.000 0.432 144 A N -0.622 122.239 122.820 0.069 0.000 1.930 144 A HA -0.174 4.121 4.320 -0.042 0.000 0.217 144 A C 2.354 179.631 177.584 -0.513 0.000 1.175 144 A CA 2.131 54.067 52.037 -0.169 0.000 0.627 144 A CB -0.818 17.897 19.000 -0.476 0.000 0.815 144 A HN 0.365 nan 8.150 nan 0.000 0.443 145 T N 0.695 114.946 114.554 -0.504 0.000 2.684 145 T HA -0.134 4.191 4.350 -0.042 0.000 0.267 145 T C 1.805 176.485 174.700 -0.032 0.000 1.036 145 T CA 1.658 63.612 62.100 -0.245 0.000 1.148 145 T CB -0.432 68.424 68.868 -0.020 0.000 0.863 145 T HN 0.388 nan 8.240 nan 0.000 0.436 146 L N 0.725 121.833 121.223 -0.191 0.000 2.083 146 L HA -0.120 4.194 4.340 -0.042 0.000 0.209 146 L C 3.055 179.859 176.870 -0.111 0.000 1.083 146 L CA 1.020 55.585 54.840 -0.458 0.000 0.752 146 L CB -0.569 40.643 42.059 -1.411 0.000 0.899 146 L HN 0.175 nan 8.230 nan 0.000 0.433 147 Q N -0.660 119.268 119.800 0.214 0.000 2.050 147 Q HA -0.251 4.064 4.340 -0.042 0.000 0.202 147 Q C 2.146 178.311 176.000 0.276 0.000 0.980 147 Q CA 1.889 57.964 55.803 0.453 0.000 0.840 147 Q CB -0.598 28.509 28.738 0.616 0.000 0.898 147 Q HN 0.493 nan 8.270 nan 0.000 0.424 148 Y N -0.187 120.065 120.300 -0.081 0.000 2.181 148 Y HA -0.252 4.273 4.550 -0.042 0.000 0.288 148 Y C 1.460 177.099 175.900 -0.435 0.000 1.146 148 Y CA 1.542 59.326 58.100 -0.527 0.000 1.164 148 Y CB -0.189 37.832 38.460 -0.733 0.000 0.982 148 Y HN 0.088 nan 8.280 nan 0.000 0.515 149 Y N -0.397 119.887 120.300 -0.026 0.000 2.462 149 Y HA 0.125 4.650 4.550 -0.042 0.000 0.261 149 Y C 1.105 176.992 175.900 -0.023 0.000 1.146 149 Y CA 0.388 58.450 58.100 -0.062 0.000 1.283 149 Y CB -0.279 38.184 38.460 0.005 0.000 1.090 149 Y HN 0.117 nan 8.280 nan 0.000 0.526 150 N N 1.865 120.660 118.700 0.158 0.000 2.727 150 N HA -0.223 4.491 4.740 -0.042 0.000 0.249 150 N C -0.498 175.131 175.510 0.198 0.000 1.048 150 N CA 0.873 54.057 53.050 0.224 0.000 0.714 150 N CB -1.383 37.200 38.487 0.160 0.000 0.959 150 N HN 0.560 nan 8.380 nan 0.000 0.544 151 N N -1.392 117.376 118.700 0.113 0.000 2.380 151 N HA 0.065 4.779 4.740 -0.042 0.000 0.255 151 N C 1.018 176.552 175.510 0.040 0.000 1.158 151 N CA -0.404 52.685 53.050 0.064 0.000 0.878 151 N CB -0.732 37.762 38.487 0.011 0.000 1.138 151 N HN 0.403 nan 8.380 nan 0.000 0.509 152 W N 1.715 123.060 121.300 0.075 0.000 2.350 152 W HA -0.147 4.487 4.660 -0.043 0.000 0.289 152 W C 2.121 178.668 176.519 0.048 0.000 1.215 152 W CA 2.046 59.431 57.345 0.068 0.000 1.236 152 W CB -0.341 29.157 29.460 0.063 0.000 1.130 152 W HN 0.235 nan 8.180 nan 0.000 0.541 153 T N -4.073 110.634 114.554 0.255 0.000 3.098 153 T HA -0.057 4.267 4.350 -0.042 0.000 0.266 153 T C 1.440 176.202 174.700 0.103 0.000 1.145 153 T CA 1.202 63.396 62.100 0.157 0.000 1.092 153 T CB -0.383 68.550 68.868 0.110 0.000 0.908 153 T HN -0.066 nan 8.240 nan 0.000 0.526 154 S N 0.477 116.224 115.700 0.078 0.000 2.603 154 S HA 0.251 4.696 4.470 -0.042 0.000 0.220 154 S C 0.467 175.091 174.600 0.040 0.000 0.967 154 S CA -0.257 57.963 58.200 0.034 0.000 0.920 154 S CB -0.034 63.162 63.200 -0.006 0.000 0.773 154 S HN 0.424 nan 8.310 nan 0.000 0.529 155 V N 1.685 121.648 119.914 0.082 0.000 2.459 155 V HA 0.404 4.499 4.120 -0.042 0.000 0.295 155 V C 0.914 177.068 176.094 0.100 0.000 1.029 155 V CA -0.741 61.614 62.300 0.091 0.000 0.874 155 V CB 1.882 33.777 31.823 0.121 0.000 0.985 155 V HN 0.157 nan 8.190 nan 0.000 0.438 156 R N 3.452 124.001 120.500 0.082 0.000 2.051 156 R HA 0.271 4.586 4.340 -0.042 0.000 0.218 156 R C 0.282 176.632 176.300 0.083 0.000 1.188 156 R CA 0.521 56.669 56.100 0.079 0.000 0.992 156 R CB 0.378 30.724 30.300 0.077 0.000 0.883 156 R HN 0.596 nan 8.270 nan 0.000 0.444 157 K N -0.003 120.462 120.400 0.109 0.000 2.259 157 K HA 0.265 4.560 4.320 -0.042 0.000 0.249 157 K C -1.656 175.040 176.600 0.161 0.000 0.942 157 K CA -0.630 55.757 56.287 0.167 0.000 0.816 157 K CB 2.300 34.930 32.500 0.217 0.000 1.155 157 K HN -0.017 nan 8.250 nan 0.000 0.428 158 F N 3.460 123.430 119.950 0.034 0.000 2.539 158 F HA 0.468 4.970 4.527 -0.043 0.000 0.328 158 F C -1.094 174.887 175.800 0.303 0.000 1.148 158 F CA -0.768 57.273 58.000 0.068 0.000 0.940 158 F CB 0.825 39.742 39.000 -0.139 0.000 1.194 158 F HN 0.329 nan 8.300 nan 0.000 0.438 159 I N 5.350 125.954 120.570 0.057 0.000 2.355 159 I HA 0.225 4.370 4.170 -0.042 0.000 0.288 159 I C -0.767 175.474 176.117 0.206 0.000 0.999 159 I CA -0.825 60.625 61.300 0.250 0.000 1.163 159 I CB 1.534 39.592 38.000 0.097 0.000 1.316 159 I HN 0.516 nan 8.210 nan 0.000 0.454 160 N N 8.630 127.625 118.700 0.490 0.000 2.500 160 N HA 0.323 5.037 4.740 -0.042 0.000 0.236 160 N C -1.248 174.416 175.510 0.258 0.000 1.022 160 N CA -0.245 53.080 53.050 0.458 0.000 0.935 160 N CB 0.532 39.387 38.487 0.612 0.000 1.147 160 N HN 0.514 nan 8.380 nan 0.000 0.512 161 L N 3.166 124.513 121.223 0.205 0.000 2.272 161 L HA 0.508 4.822 4.340 -0.042 0.000 0.284 161 L C 0.822 177.756 176.870 0.107 0.000 1.045 161 L CA -0.893 54.045 54.840 0.163 0.000 0.842 161 L CB 0.777 42.975 42.059 0.232 0.000 1.224 161 L HN 0.738 nan 8.230 nan 0.000 0.430 162 A N 2.364 125.182 122.820 -0.004 0.000 2.791 162 A HA -0.139 4.156 4.320 -0.042 0.000 0.292 162 A C 0.863 178.389 177.584 -0.096 0.000 1.487 162 A CA 0.536 52.514 52.037 -0.099 0.000 0.760 162 A CB -2.106 16.758 19.000 -0.225 0.000 1.031 162 A HN 0.865 nan 8.150 nan 0.000 0.503 163 G N -0.836 107.958 108.800 -0.010 0.000 2.483 163 G HA2 0.548 4.482 3.960 -0.042 0.000 0.248 163 G HA3 0.548 4.482 3.960 -0.042 0.000 0.248 163 G C 0.793 175.703 174.900 0.017 0.000 1.248 163 G CA 0.240 45.366 45.100 0.044 0.000 0.838 163 G HN 1.696 nan 8.290 nan 0.000 0.566 164 G N 1.112 109.952 108.800 0.066 0.000 3.581 164 G HA2 0.262 4.196 3.960 -0.042 0.000 0.255 164 G HA3 0.262 4.196 3.960 -0.042 0.000 0.255 164 G C 1.176 176.194 174.900 0.197 0.000 1.121 164 G CA -0.420 44.704 45.100 0.040 0.000 1.739 164 G HN 0.467 nan 8.290 nan 0.000 0.646 165 I N 0.267 120.882 120.570 0.076 0.000 2.264 165 I HA -0.127 4.017 4.170 -0.042 0.000 0.248 165 I C 2.192 178.341 176.117 0.053 0.000 1.111 165 I CA 1.306 62.625 61.300 0.032 0.000 1.382 165 I CB -0.321 37.570 38.000 -0.181 0.000 1.060 165 I HN 0.338 nan 8.210 nan 0.000 0.418 166 R N 0.491 121.016 120.500 0.042 0.000 2.552 166 R HA 0.391 4.705 4.340 -0.042 0.000 0.314 166 R C 0.637 177.019 176.300 0.137 0.000 1.041 166 R CA 0.395 56.537 56.100 0.071 0.000 1.076 166 R CB 0.319 30.648 30.300 0.049 0.000 1.290 166 R HN 0.385 nan 8.270 nan 0.000 0.563 167 G N 1.168 110.066 108.800 0.165 0.000 2.756 167 G HA2 -0.243 3.692 3.960 -0.042 0.000 0.678 167 G HA3 -0.243 3.692 3.960 -0.042 0.000 0.678 167 G C -0.790 174.174 174.900 0.106 0.000 1.349 167 G CA -1.003 44.199 45.100 0.170 0.000 0.847 167 G HN 0.117 nan 8.290 nan 0.000 0.548 168 L N 0.446 121.672 121.223 0.005 0.000 2.287 168 L HA 0.408 4.722 4.340 -0.042 0.000 0.287 168 L C 0.797 177.700 176.870 0.054 0.000 1.022 168 L CA -0.995 53.831 54.840 -0.023 0.000 0.814 168 L CB 1.416 43.360 42.059 -0.191 0.000 1.217 168 L HN 0.632 nan 8.230 nan 0.000 0.420 169 Y N 0.566 120.807 120.300 -0.098 0.000 2.439 169 Y HA -0.160 4.366 4.550 -0.040 0.000 0.292 169 Y C 2.659 178.663 175.900 0.174 0.000 1.130 169 Y CA 0.779 58.892 58.100 0.022 0.000 1.254 169 Y CB -0.374 38.219 38.460 0.222 0.000 1.000 169 Y HN 0.739 nan 8.280 nan 0.000 0.554 170 S N -2.306 113.608 115.700 0.356 0.000 2.469 170 S HA -0.177 4.267 4.470 -0.042 0.000 0.238 170 S C 1.929 176.820 174.600 0.485 0.000 0.998 170 S CA 1.111 59.590 58.200 0.466 0.000 0.957 170 S CB -1.180 62.347 63.200 0.544 0.000 0.764 170 S HN 0.451 nan 8.310 nan 0.000 0.514 171 c N 0.472 119.166 118.600 0.157 0.000 2.500 171 c HA 0.248 4.793 4.570 -0.042 0.000 0.273 171 c C 2.057 176.142 174.090 -0.008 0.000 1.428 171 c CA -0.352 55.989 56.329 0.020 0.000 1.766 171 c CB -1.800 40.570 42.510 -0.232 0.000 1.817 171 c HN 0.609 nan 8.230 nan 0.000 0.543 172 Y N -0.587 119.577 120.300 -0.226 0.000 2.207 172 Y HA -0.227 4.295 4.550 -0.047 0.000 0.287 172 Y C 2.374 178.453 175.900 0.298 0.000 1.156 172 Y CA 2.010 59.903 58.100 -0.345 0.000 1.182 172 Y CB -0.849 37.178 38.460 -0.723 0.000 0.979 172 Y HN 0.440 nan 8.280 nan 0.000 0.521 173 Y N -0.348 120.212 120.300 0.433 0.000 2.242 173 Y HA -0.211 4.325 4.550 -0.022 0.000 0.291 173 Y C 2.663 178.766 175.900 0.339 0.000 1.137 173 Y CA 1.976 60.333 58.100 0.428 0.000 1.181 173 Y CB -0.580 38.086 38.460 0.342 0.000 0.989 173 Y HN 0.030 nan 8.280 nan 0.000 0.527 174 T N 0.078 114.815 114.554 0.306 0.000 3.055 174 T HA 0.322 4.646 4.350 -0.042 0.000 0.265 174 T C 0.562 175.303 174.700 0.068 0.000 1.111 174 T CA 0.951 63.120 62.100 0.116 0.000 1.118 174 T CB -1.062 67.905 68.868 0.165 0.000 0.909 174 T HN 0.781 nan 8.240 nan 0.000 0.501 175 G N 0.213 109.134 108.800 0.202 0.000 2.663 175 G HA2 -0.170 3.765 3.960 -0.042 0.000 0.686 175 G HA3 -0.170 3.765 3.960 -0.042 0.000 0.686 175 G C -0.084 174.648 174.900 -0.281 0.000 1.288 175 G CA -0.158 44.955 45.100 0.021 0.000 0.836 175 G HN 0.510 nan 8.290 nan 0.000 0.584 176 Y N -2.304 117.503 120.300 -0.822 0.000 2.482 176 Y HA 0.631 5.177 4.550 -0.008 0.000 0.270 176 Y C 1.686 177.314 175.900 -0.453 0.000 1.152 176 Y CA 0.870 58.358 58.100 -1.020 0.000 1.292 176 Y CB 0.238 37.758 38.460 -1.567 0.000 1.070 176 Y HN 1.374 nan 8.280 nan 0.000 0.528 177 A N 0.706 123.143 122.820 -0.638 0.000 2.806 177 A HA 0.244 4.539 4.320 -0.042 0.000 0.266 177 A C -0.626 176.789 177.584 -0.282 0.000 0.926 177 A CA -0.560 51.242 52.037 -0.391 0.000 1.068 177 A CB -0.544 18.208 19.000 -0.414 0.000 1.189 177 A HN 0.268 nan 8.150 nan 0.000 0.481 178 N N 1.253 119.815 118.700 -0.230 0.000 2.406 178 N HA 0.388 5.103 4.740 -0.042 0.000 0.251 178 N C 1.051 176.496 175.510 -0.109 0.000 1.069 178 N CA 0.511 53.470 53.050 -0.151 0.000 0.947 178 N CB 1.430 39.846 38.487 -0.117 0.000 1.111 178 N HN 0.317 nan 8.380 nan 0.000 0.497 179 A N 3.452 126.232 122.820 -0.067 0.000 2.121 179 A HA 0.023 4.317 4.320 -0.042 0.000 0.218 179 A C 1.691 179.301 177.584 0.043 0.000 1.154 179 A CA 1.393 53.427 52.037 -0.005 0.000 0.679 179 A CB -0.252 18.760 19.000 0.019 0.000 0.795 179 A HN 0.688 nan 8.150 nan 0.000 0.458 180 A N -1.466 121.343 122.820 -0.019 0.000 2.251 180 A HA 0.579 4.874 4.320 -0.042 0.000 0.209 180 A C 1.044 178.410 177.584 -0.364 0.000 1.187 180 A CA 0.881 52.869 52.037 -0.082 0.000 0.823 180 A CB -0.307 18.691 19.000 -0.004 0.000 0.846 180 A HN 1.262 nan 8.150 nan 0.000 0.486 181 A N -0.049 122.611 122.820 -0.266 0.000 3.474 181 A HA 0.546 4.841 4.320 -0.042 0.000 0.251 181 A C -2.035 175.445 177.584 -0.173 0.000 1.062 181 A CA -0.452 51.440 52.037 -0.243 0.000 0.945 181 A CB 0.394 19.360 19.000 -0.057 0.000 1.296 181 A HN 0.096 nan 8.150 nan 0.000 0.592 182 P HA -0.089 nan 4.420 nan 0.000 0.230 182 P C 1.414 178.657 177.300 -0.093 0.000 1.158 182 P CA 1.299 64.326 63.100 -0.123 0.000 0.769 182 P CB 0.068 31.729 31.700 -0.064 0.000 0.807 183 T N -1.131 113.376 114.554 -0.077 0.000 2.849 183 T HA -0.127 4.198 4.350 -0.042 0.000 0.270 183 T C 1.341 175.937 174.700 -0.173 0.000 1.066 183 T CA 1.226 63.250 62.100 -0.126 0.000 1.130 183 T CB -0.725 68.024 68.868 -0.198 0.000 0.864 183 T HN 0.122 nan 8.240 nan 0.000 0.481 184 c N 1.956 120.444 118.600 -0.187 0.000 2.625 184 c HA 0.490 5.035 4.570 -0.042 0.000 0.285 184 c C 1.624 175.724 174.090 0.016 0.000 1.279 184 c CA -1.189 55.079 56.329 -0.102 0.000 1.698 184 c CB -1.631 40.816 42.510 -0.105 0.000 1.821 184 c HN 0.616 nan 8.230 nan 0.000 0.600 185 G N 1.511 110.268 108.800 -0.072 0.000 2.664 185 G HA2 0.374 4.309 3.960 -0.042 0.000 0.242 185 G HA3 0.374 4.309 3.960 -0.042 0.000 0.242 185 G C 0.599 175.500 174.900 0.002 0.000 1.225 185 G CA 0.385 45.435 45.100 -0.083 0.000 0.849 185 G HN 0.547 nan 8.290 nan 0.000 0.581 186 S N -0.214 115.470 115.700 -0.026 0.000 2.393 186 S HA 0.273 4.718 4.470 -0.042 0.000 0.255 186 S C 0.501 175.134 174.600 0.054 0.000 1.210 186 S CA -0.385 57.816 58.200 0.002 0.000 1.013 186 S CB 0.182 63.296 63.200 -0.142 0.000 1.055 186 S HN 0.779 nan 8.310 nan 0.000 0.483 187 Q N 1.257 121.094 119.800 0.062 0.000 2.261 187 Q HA 0.191 4.505 4.340 -0.042 0.000 0.252 187 Q C -0.325 175.720 176.000 0.074 0.000 0.915 187 Q CA -0.527 55.354 55.803 0.130 0.000 0.915 187 Q CB 0.521 29.346 28.738 0.146 0.000 1.204 187 Q HN 0.654 nan 8.270 nan 0.000 0.421 188 N N 3.091 121.842 118.700 0.084 0.000 2.411 188 N HA -0.143 4.571 4.740 -0.042 0.000 0.261 188 N C 0.177 175.720 175.510 0.054 0.000 1.248 188 N CA 0.367 53.455 53.050 0.063 0.000 0.885 188 N CB 0.457 38.993 38.487 0.082 0.000 1.062 188 N HN 0.765 nan 8.380 nan 0.000 0.471 189 Y N 5.304 125.514 120.300 -0.151 0.000 2.293 189 Y HA -0.159 4.368 4.550 -0.039 0.000 0.291 189 Y C 0.617 176.349 175.900 -0.280 0.000 1.137 189 Y CA 1.562 59.491 58.100 -0.284 0.000 1.202 189 Y CB 0.020 38.174 38.460 -0.510 0.000 0.990 189 Y HN 0.636 nan 8.280 nan 0.000 0.537 190 Y N -1.054 119.294 120.300 0.081 0.000 2.478 190 Y HA 0.178 4.701 4.550 -0.046 0.000 0.261 190 Y C 0.387 176.296 175.900 0.015 0.000 1.127 190 Y CA 0.093 58.199 58.100 0.009 0.000 1.288 190 Y CB 0.166 38.687 38.460 0.100 0.000 1.084 190 Y HN -0.006 nan 8.280 nan 0.000 0.530 191 N N -0.339 118.463 118.700 0.171 0.000 2.549 191 N HA 0.053 4.768 4.740 -0.042 0.000 0.281 191 N C 0.329 175.946 175.510 0.178 0.000 1.084 191 N CA 0.228 53.389 53.050 0.184 0.000 0.862 191 N CB 1.363 39.976 38.487 0.210 0.000 1.333 191 N HN 0.014 nan 8.380 nan 0.000 0.523 192 S N 2.384 118.163 115.700 0.133 0.000 2.515 192 S HA -0.044 4.400 4.470 -0.042 0.000 0.231 192 S C 0.847 175.568 174.600 0.201 0.000 0.987 192 S CA 0.602 58.850 58.200 0.080 0.000 0.936 192 S CB -0.353 62.791 63.200 -0.093 0.000 0.766 192 S HN 0.564 nan 8.310 nan 0.000 0.528 193 Y N 2.018 122.564 120.300 0.410 0.000 2.461 193 Y HA 0.333 4.857 4.550 -0.043 0.000 0.277 193 Y C 0.619 176.720 175.900 0.336 0.000 1.182 193 Y CA -0.187 58.201 58.100 0.480 0.000 1.276 193 Y CB 0.061 38.815 38.460 0.491 0.000 1.087 193 Y HN 0.189 nan 8.280 nan 0.000 0.519 194 T N 2.763 117.529 114.554 0.354 0.000 2.770 194 T HA 0.521 4.846 4.350 -0.042 0.000 0.283 194 T C -0.908 173.909 174.700 0.196 0.000 0.988 194 T CA -0.376 61.842 62.100 0.196 0.000 0.957 194 T CB 0.338 69.289 68.868 0.137 0.000 0.930 194 T HN 0.130 nan 8.240 nan 0.000 0.443 195 F N 0.078 119.973 119.950 -0.091 0.000 2.719 195 F HA 0.831 5.332 4.527 -0.044 0.000 0.309 195 F C -0.183 175.565 175.800 -0.087 0.000 1.138 195 F CA -1.275 56.627 58.000 -0.164 0.000 0.943 195 F CB 0.685 39.479 39.000 -0.343 0.000 1.304 195 F HN 0.676 nan 8.300 nan 0.000 0.445 196 G N 0.225 109.008 108.800 -0.030 0.000 3.107 196 G HA2 0.485 4.420 3.960 -0.042 0.000 0.232 196 G HA3 0.485 4.420 3.960 -0.042 0.000 0.232 196 G C -1.196 173.650 174.900 -0.089 0.000 1.339 196 G CA -0.813 44.189 45.100 -0.163 0.000 1.033 196 G HN 0.552 nan 8.290 nan 0.000 0.567 197 F N -0.387 119.588 119.950 0.040 0.000 2.692 197 F HA 0.401 4.901 4.527 -0.045 0.000 0.303 197 F C 0.618 176.360 175.800 -0.096 0.000 1.114 197 F CA -1.067 56.929 58.000 -0.006 0.000 1.361 197 F CB -0.144 38.770 39.000 -0.143 0.000 1.063 197 F HN 0.103 nan 8.300 nan 0.000 0.550 198 F N 3.316 123.208 119.950 -0.097 0.000 2.578 198 F HA 0.203 4.709 4.527 -0.035 0.000 0.381 198 F C -2.007 173.587 175.800 -0.344 0.000 1.069 198 F CA -2.772 55.052 58.000 -0.294 0.000 1.231 198 F CB 0.212 39.044 39.000 -0.279 0.000 1.086 198 F HN -0.168 nan 8.300 nan 0.000 0.564 199 P HA -0.031 nan 4.420 nan 0.000 0.267 199 P C -0.959 176.097 177.300 -0.407 0.000 1.205 199 P CA -0.058 62.692 63.100 -0.583 0.000 0.765 199 P CB 0.465 31.586 31.700 -0.965 0.000 0.828 200 E N 2.535 122.557 120.200 -0.296 0.000 2.392 200 E HA 0.383 4.707 4.350 -0.042 0.000 0.264 200 E C 0.533 176.769 176.600 -0.607 0.000 1.024 200 E CA 0.258 56.387 56.400 -0.450 0.000 0.903 200 E CB -0.056 29.419 29.700 -0.374 0.000 0.963 200 E HN 0.669 nan 8.360 nan 0.000 0.432 201 G N 3.051 111.167 108.800 -1.140 0.000 2.315 201 G HA2 -0.157 3.777 3.960 -0.042 0.000 0.296 201 G HA3 -0.157 3.777 3.960 -0.042 0.000 0.296 201 G C -1.601 172.772 174.900 -0.878 0.000 1.289 201 G CA -0.629 43.716 45.100 -1.259 0.000 0.996 201 G HN 0.567 nan 8.290 nan 0.000 0.487 202 W N 0.047 121.244 121.300 -0.172 0.000 2.251 202 W HA 0.534 5.166 4.660 -0.046 0.000 0.327 202 W C -0.171 176.475 176.519 0.212 0.000 1.361 202 W CA 0.389 57.806 57.345 0.120 0.000 1.234 202 W CB 0.535 30.120 29.460 0.207 0.000 1.212 202 W HN 0.519 nan 8.180 nan 0.000 0.557 203 Y N 6.133 126.669 120.300 0.392 0.000 2.488 203 Y HA 0.242 4.759 4.550 -0.054 0.000 0.330 203 Y C -0.125 176.035 175.900 0.432 0.000 1.013 203 Y CA -1.910 56.398 58.100 0.347 0.000 1.304 203 Y CB -0.689 38.040 38.460 0.448 0.000 1.098 203 Y HN 0.612 nan 8.280 nan 0.000 0.498 204 Y N 1.863 122.295 120.300 0.219 0.000 2.850 204 Y HA -0.384 4.142 4.550 -0.039 0.000 0.469 204 Y C 1.911 177.918 175.900 0.180 0.000 1.165 204 Y CA 1.710 59.856 58.100 0.076 0.000 2.638 204 Y CB -1.410 36.987 38.460 -0.103 0.000 1.196 204 Y HN 0.609 nan 8.280 nan 0.000 0.625 205 G N 0.230 109.232 108.800 0.336 0.000 3.383 205 G HA2 0.446 4.381 3.960 -0.042 0.000 0.251 205 G HA3 0.446 4.381 3.960 -0.042 0.000 0.251 205 G C -0.671 174.519 174.900 0.482 0.000 1.203 205 G CA 0.561 45.852 45.100 0.317 0.000 0.852 205 G HN 0.891 nan 8.290 nan 0.000 0.531 206 V N -4.276 115.972 119.914 0.557 0.000 2.789 206 V HA 0.775 4.870 4.120 -0.042 0.000 0.311 206 V C -1.440 174.865 176.094 0.352 0.000 1.073 206 V CA -2.104 60.467 62.300 0.451 0.000 0.921 206 V CB 1.927 33.932 31.823 0.303 0.000 1.009 206 V HN 0.161 nan 8.190 nan 0.000 0.426 207 W N 4.018 125.164 121.300 -0.257 0.000 2.314 207 W HA 0.730 5.365 4.660 -0.042 0.000 0.310 207 W C -0.708 175.593 176.519 -0.363 0.000 1.075 207 W CA -0.563 56.398 57.345 -0.640 0.000 1.253 207 W CB 1.624 30.325 29.460 -1.265 0.000 1.238 207 W HN 0.648 nan 8.180 nan 0.000 0.440 208 V N 5.935 125.499 119.914 -0.583 0.000 2.383 208 V HA 0.226 4.320 4.120 -0.042 0.000 0.275 208 V C 0.271 175.954 176.094 -0.685 0.000 1.036 208 V CA -0.706 61.248 62.300 -0.577 0.000 0.889 208 V CB 1.067 32.526 31.823 -0.606 0.000 0.985 208 V HN 0.511 nan 8.190 nan 0.000 0.459 209 S N 4.530 120.034 115.700 -0.328 0.000 2.510 209 S HA 0.273 4.718 4.470 -0.042 0.000 0.279 209 S C 0.328 174.823 174.600 -0.175 0.000 1.284 209 S CA -0.124 57.978 58.200 -0.163 0.000 1.059 209 S CB -0.095 63.129 63.200 0.040 0.000 0.901 209 S HN 0.784 nan 8.310 nan 0.000 0.491 210 N N 4.001 122.601 118.700 -0.167 0.000 2.839 210 N HA 0.287 5.002 4.740 -0.042 0.000 0.230 210 N C -2.624 172.828 175.510 -0.097 0.000 1.388 210 N CA -1.567 51.440 53.050 -0.073 0.000 0.747 210 N CB 1.171 39.635 38.487 -0.040 0.000 1.411 210 N HN 0.107 nan 8.380 nan 0.000 0.556 211 P HA -0.077 nan 4.420 nan 0.000 0.216 211 P C 0.849 177.936 177.300 -0.354 0.000 1.150 211 P CA 1.309 64.244 63.100 -0.275 0.000 0.843 211 P CB 0.099 31.551 31.700 -0.414 0.000 0.787 212 W N -0.210 120.851 121.300 -0.398 0.000 2.338 212 W HA -0.138 4.496 4.660 -0.043 0.000 0.304 212 W C 2.379 178.722 176.519 -0.294 0.000 1.212 212 W CA 2.124 59.161 57.345 -0.513 0.000 1.264 212 W CB -1.902 26.849 29.460 -1.183 0.000 1.142 212 W HN 0.039 nan 8.180 nan 0.000 0.512 213 T N -3.419 111.137 114.554 0.004 0.000 3.044 213 T HA 0.367 4.692 4.350 -0.042 0.000 0.250 213 T C 1.126 175.809 174.700 -0.027 0.000 1.081 213 T CA 0.384 62.497 62.100 0.022 0.000 1.040 213 T CB -0.414 68.478 68.868 0.041 0.000 0.962 213 T HN 0.028 nan 8.240 nan 0.000 0.506 214 G N 0.969 109.727 108.800 -0.071 0.000 2.509 214 G HA2 0.505 4.440 3.960 -0.042 0.000 0.269 214 G HA3 0.505 4.440 3.960 -0.042 0.000 0.269 214 G C -0.783 174.087 174.900 -0.049 0.000 1.416 214 G CA -0.524 44.538 45.100 -0.063 0.000 1.052 214 G HN 0.400 nan 8.290 nan 0.000 0.542 215 S N -2.313 113.373 115.700 -0.024 0.000 2.532 215 S HA 0.545 4.990 4.470 -0.042 0.000 0.301 215 S C 0.791 175.366 174.600 -0.041 0.000 1.083 215 S CA 0.746 58.929 58.200 -0.029 0.000 1.025 215 S CB 1.072 64.272 63.200 0.000 0.000 1.056 215 S HN 2.289 nan 8.310 nan 0.000 0.494 216 G N 2.213 110.972 108.800 -0.069 0.000 2.176 216 G HA2 -0.206 3.729 3.960 -0.042 0.000 0.253 216 G HA3 -0.206 3.729 3.960 -0.042 0.000 0.253 216 G C 0.192 175.028 174.900 -0.107 0.000 0.979 216 G CA 0.370 45.424 45.100 -0.077 0.000 0.641 216 G HN 0.928 nan 8.290 nan 0.000 0.530 217 S N -0.567 115.045 115.700 -0.145 0.000 2.690 217 S HA 0.606 5.050 4.470 -0.042 0.000 0.291 217 S C 1.589 176.041 174.600 -0.247 0.000 1.138 217 S CA 0.197 58.281 58.200 -0.194 0.000 1.013 217 S CB 1.549 64.607 63.200 -0.236 0.000 1.053 217 S HN 0.302 nan 8.310 nan 0.000 0.539 218 T N 2.490 116.886 114.554 -0.263 0.000 2.699 218 T HA -0.123 4.201 4.350 -0.042 0.000 0.268 218 T C 1.111 175.583 174.700 -0.379 0.000 1.036 218 T CA 1.477 63.411 62.100 -0.277 0.000 1.147 218 T CB -0.282 68.434 68.868 -0.253 0.000 0.862 218 T HN 0.445 nan 8.240 nan 0.000 0.446 219 N N 1.151 119.488 118.700 -0.605 0.000 2.314 219 N HA 0.132 4.847 4.740 -0.042 0.000 0.200 219 N C -0.261 174.808 175.510 -0.735 0.000 1.135 219 N CA 0.015 52.490 53.050 -0.959 0.000 0.835 219 N CB 0.192 37.408 38.487 -2.119 0.000 0.989 219 N HN 0.193 nan 8.380 nan 0.000 0.478 220 S N 1.300 116.742 115.700 -0.431 0.000 2.506 220 S HA 0.100 4.544 4.470 -0.042 0.000 0.291 220 S C 1.696 176.220 174.600 -0.126 0.000 1.230 220 S CA -0.063 57.988 58.200 -0.248 0.000 1.107 220 S CB 0.543 63.639 63.200 -0.174 0.000 0.942 220 S HN 0.231 nan 8.310 nan 0.000 0.502 221 M N 3.027 122.614 119.600 -0.022 0.000 2.159 221 M HA -0.174 4.281 4.480 -0.042 0.000 0.263 221 M C 2.369 178.746 176.300 0.128 0.000 1.063 221 M CA 1.454 56.815 55.300 0.102 0.000 1.110 221 M CB -0.377 32.325 32.600 0.169 0.000 1.374 221 M HN 0.669 nan 8.290 nan 0.000 0.411 222 R N -0.316 120.220 120.500 0.060 0.000 2.237 222 R HA -0.093 4.221 4.340 -0.042 0.000 0.219 222 R C 0.314 176.667 176.300 0.088 0.000 1.080 222 R CA 1.333 57.492 56.100 0.099 0.000 0.995 222 R CB -0.356 29.947 30.300 0.006 0.000 0.875 222 R HN 0.291 nan 8.270 nan 0.000 0.462 223 D N 0.324 120.707 120.400 -0.028 0.000 2.398 223 D HA 0.130 4.745 4.640 -0.042 0.000 0.210 223 D C 1.543 177.705 176.300 -0.230 0.000 1.094 223 D CA 0.200 54.127 54.000 -0.122 0.000 0.839 223 D CB 0.222 40.947 40.800 -0.125 0.000 0.963 223 D HN 0.256 nan 8.370 nan 0.000 0.506 224 M N 0.535 119.983 119.600 -0.254 0.000 2.159 224 M HA -0.066 4.388 4.480 -0.042 0.000 0.263 224 M C -0.769 175.136 176.300 -0.659 0.000 1.063 224 M CA 1.512 56.569 55.300 -0.406 0.000 1.110 224 M CB -1.195 31.240 32.600 -0.276 0.000 1.374 224 M HN -0.083 nan 8.290 nan 0.000 0.411 225 P HA -0.123 nan 4.420 nan 0.000 0.218 225 P C 0.978 178.000 177.300 -0.464 0.000 1.148 225 P CA 1.669 64.138 63.100 -1.051 0.000 0.822 225 P CB -0.137 30.789 31.700 -1.291 0.000 0.784 226 A N -0.566 122.034 122.820 -0.367 0.000 2.121 226 A HA -0.140 4.154 4.320 -0.042 0.000 0.218 226 A C 1.918 179.369 177.584 -0.220 0.000 1.154 226 A CA 1.343 53.239 52.037 -0.235 0.000 0.679 226 A CB -0.768 18.121 19.000 -0.186 0.000 0.795 226 A HN 0.197 nan 8.150 nan 0.000 0.458 227 K N -1.042 119.187 120.400 -0.284 0.000 2.352 227 K HA 0.112 4.406 4.320 -0.042 0.000 0.194 227 K C -0.009 176.404 176.600 -0.312 0.000 1.038 227 K CA 0.142 56.263 56.287 -0.276 0.000 1.023 227 K CB 0.414 32.729 32.500 -0.308 0.000 0.840 227 K HN 0.096 nan 8.250 nan 0.000 0.519 228 R N 1.577 121.868 120.500 -0.348 0.000 2.868 228 R HA 0.096 4.410 4.340 -0.042 0.000 0.289 228 R C 0.535 176.784 176.300 -0.083 0.000 1.443 228 R CA 0.027 55.938 56.100 -0.315 0.000 1.651 228 R CB 0.265 30.173 30.300 -0.653 0.000 1.242 228 R HN 0.158 nan 8.270 nan 0.000 0.621 229 T N -3.094 111.413 114.554 -0.078 0.000 3.085 229 T HA 0.004 4.328 4.350 -0.042 0.000 0.263 229 T C 1.591 176.295 174.700 0.007 0.000 1.127 229 T CA 0.864 62.946 62.100 -0.030 0.000 1.103 229 T CB 0.261 69.100 68.868 -0.050 0.000 0.921 229 T HN 0.245 nan 8.240 nan 0.000 0.510 230 A N 0.799 123.626 122.820 0.012 0.000 2.208 230 A HA 0.514 4.809 4.320 -0.042 0.000 0.209 230 A C 0.862 178.471 177.584 0.041 0.000 1.161 230 A CA -0.146 51.908 52.037 0.029 0.000 0.782 230 A CB -0.070 18.951 19.000 0.035 0.000 0.816 230 A HN 0.421 nan 8.150 nan 0.000 0.477 231 V N 0.902 120.842 119.914 0.042 0.000 2.427 231 V HA 0.320 4.415 4.120 -0.042 0.000 0.286 231 V C 0.135 176.157 176.094 -0.120 0.000 1.034 231 V CA -0.429 61.845 62.300 -0.044 0.000 0.893 231 V CB 1.579 33.343 31.823 -0.099 0.000 0.982 231 V HN 0.257 nan 8.190 nan 0.000 0.452 232 S N 4.736 120.367 115.700 -0.116 0.000 2.475 232 S HA 0.662 5.107 4.470 -0.042 0.000 0.281 232 S C -0.674 173.804 174.600 -0.204 0.000 1.198 232 S CA -0.199 57.950 58.200 -0.083 0.000 1.063 232 S CB 0.263 63.493 63.200 0.051 0.000 0.972 232 S HN 0.439 nan 8.310 nan 0.000 0.486 233 F N 2.409 122.243 119.950 -0.193 0.000 2.480 233 F HA 0.594 5.096 4.527 -0.043 0.000 0.329 233 F C -0.315 175.317 175.800 -0.281 0.000 1.091 233 F CA -0.742 57.206 58.000 -0.086 0.000 0.972 233 F CB 1.196 39.992 39.000 -0.340 0.000 1.150 233 F HN 0.482 nan 8.300 nan 0.000 0.467 234 Y N -0.247 120.335 120.300 0.470 0.000 2.524 234 Y HA 0.636 5.161 4.550 -0.043 0.000 0.347 234 Y C -0.327 175.847 175.900 0.457 0.000 1.005 234 Y CA -1.054 57.269 58.100 0.373 0.000 1.025 234 Y CB 2.600 41.203 38.460 0.238 0.000 1.275 234 Y HN 0.384 nan 8.280 nan 0.000 0.460 235 T N 3.771 118.617 114.554 0.486 0.000 2.916 235 T HA 0.630 4.954 4.350 -0.042 0.000 0.298 235 T C -1.088 173.711 174.700 0.165 0.000 1.031 235 T CA -0.723 61.584 62.100 0.346 0.000 0.993 235 T CB 0.963 70.034 68.868 0.339 0.000 1.045 235 T HN 0.373 nan 8.240 nan 0.000 0.454 236 L N 2.163 123.421 121.223 0.058 0.000 2.365 236 L HA 0.831 5.145 4.340 -0.042 0.000 0.273 236 L C -0.086 176.667 176.870 -0.194 0.000 1.000 236 L CA -0.779 54.006 54.840 -0.091 0.000 0.819 236 L CB 2.061 44.068 42.059 -0.086 0.000 1.284 236 L HN 0.618 nan 8.230 nan 0.000 0.418 237 S N 0.897 116.361 115.700 -0.393 0.000 2.564 237 S HA 0.705 5.150 4.470 -0.042 0.000 0.274 237 S C 0.137 174.525 174.600 -0.353 0.000 1.124 237 S CA 0.052 57.973 58.200 -0.465 0.000 0.869 237 S CB 2.068 64.652 63.200 -1.027 0.000 1.105 237 S HN 0.681 nan 8.310 nan 0.000 0.472 238 A N 2.503 125.196 122.820 -0.211 0.000 2.308 238 A HA 0.610 4.905 4.320 -0.042 0.000 0.217 238 A C 1.509 179.030 177.584 -0.106 0.000 1.216 238 A CA 0.764 52.733 52.037 -0.113 0.000 0.864 238 A CB -1.355 17.637 19.000 -0.014 0.000 0.902 238 A HN 2.037 nan 8.150 nan 0.000 0.499 239 G N 0.075 108.758 108.800 -0.196 0.000 2.651 239 G HA2 -0.383 3.552 3.960 -0.042 0.000 0.315 239 G HA3 -0.383 3.552 3.960 -0.042 0.000 0.315 239 G C 0.565 175.328 174.900 -0.228 0.000 1.258 239 G CA 0.817 45.781 45.100 -0.226 0.000 1.002 239 G HN 0.479 nan 8.290 nan 0.000 0.551 240 F N 1.498 121.401 119.950 -0.080 0.000 2.546 240 F HA 0.174 4.675 4.527 -0.044 0.000 0.298 240 F C 2.488 178.301 175.800 0.022 0.000 1.120 240 F CA 1.668 59.590 58.000 -0.131 0.000 1.456 240 F CB -0.043 38.947 39.000 -0.016 0.000 1.088 240 F HN 0.189 nan 8.300 nan 0.000 0.572 241 K N -0.491 120.024 120.400 0.192 0.000 2.444 241 K HA -0.024 4.270 4.320 -0.042 0.000 0.193 241 K C 0.210 176.893 176.600 0.139 0.000 1.024 241 K CA 0.104 56.497 56.287 0.176 0.000 1.077 241 K CB -0.143 32.444 32.500 0.144 0.000 0.833 241 K HN -0.082 nan 8.250 nan 0.000 0.517 242 D N 1.611 122.066 120.400 0.092 0.000 2.374 242 D HA -0.052 4.562 4.640 -0.042 0.000 0.240 242 D C 0.907 177.258 176.300 0.085 0.000 1.229 242 D CA 0.044 54.102 54.000 0.097 0.000 0.895 242 D CB 0.869 41.701 40.800 0.054 0.000 1.046 242 D HN 0.190 nan 8.370 nan 0.000 0.498 243 Q N 3.080 122.942 119.800 0.103 0.000 2.297 243 Q HA -0.080 4.235 4.340 -0.042 0.000 0.204 243 Q C 1.158 177.119 176.000 -0.065 0.000 0.962 243 Q CA 0.891 56.725 55.803 0.051 0.000 0.879 243 Q CB -0.197 28.582 28.738 0.069 0.000 0.947 243 Q HN 0.342 nan 8.270 nan 0.000 0.462 244 V N 1.192 121.016 119.914 -0.149 0.000 2.446 244 V HA -0.033 4.061 4.120 -0.042 0.000 0.244 244 V C 2.347 178.394 176.094 -0.078 0.000 1.039 244 V CA 1.796 63.922 62.300 -0.291 0.000 1.045 244 V CB -0.560 30.792 31.823 -0.786 0.000 0.681 244 V HN 0.562 nan 8.190 nan 0.000 0.459 245 G N -2.079 106.679 108.800 -0.069 0.000 2.492 245 G HA2 -0.156 3.778 3.960 -0.042 0.000 0.214 245 G HA3 -0.156 3.778 3.960 -0.042 0.000 0.214 245 G C 1.288 176.226 174.900 0.063 0.000 1.147 245 G CA 1.029 46.127 45.100 -0.003 0.000 0.809 245 G HN 0.530 nan 8.290 nan 0.000 0.533 246 c N 1.801 120.431 118.600 0.051 0.000 2.688 246 c HA 0.658 5.203 4.570 -0.042 0.000 0.297 246 c C 1.611 175.871 174.090 0.283 0.000 1.308 246 c CA -0.781 55.601 56.329 0.090 0.000 1.726 246 c CB -1.032 41.424 42.510 -0.090 0.000 1.982 246 c HN 0.478 nan 8.230 nan 0.000 0.604 247 A N 1.428 124.380 122.820 0.220 0.000 2.797 247 A HA 0.504 4.799 4.320 -0.042 0.000 0.296 247 A C 0.367 178.142 177.584 0.317 0.000 1.580 247 A CA 0.662 52.826 52.037 0.212 0.000 1.277 247 A CB -0.272 18.726 19.000 -0.003 0.000 1.101 247 A HN 0.463 nan 8.150 nan 0.000 0.562 248 T N -0.265 114.528 114.554 0.398 0.000 2.830 248 T HA 0.561 4.886 4.350 -0.042 0.000 0.322 248 T C 0.444 175.384 174.700 0.400 0.000 1.501 248 T CA 0.415 62.768 62.100 0.421 0.000 1.036 248 T CB 1.209 70.400 68.868 0.539 0.000 1.379 248 T HN 0.926 nan 8.240 nan 0.000 0.493 249 A N 1.228 124.229 122.820 0.302 0.000 1.988 249 A HA 0.377 4.672 4.320 -0.042 0.000 0.201 249 A C 2.105 179.823 177.584 0.222 0.000 1.410 249 A CA 1.037 53.194 52.037 0.201 0.000 0.832 249 A CB -0.471 18.586 19.000 0.095 0.000 0.981 249 A HN 0.719 nan 8.150 nan 0.000 0.492 250 S N -0.716 115.139 115.700 0.259 0.000 2.489 250 S HA 0.134 4.578 4.470 -0.042 0.000 0.228 250 S C 0.053 174.550 174.600 -0.170 0.000 0.995 250 S CA 0.635 58.874 58.200 0.065 0.000 0.934 250 S CB -0.303 62.984 63.200 0.146 0.000 0.771 250 S HN 0.454 nan 8.310 nan 0.000 0.522 251 F N -0.028 120.034 119.950 0.187 0.000 2.688 251 F HA 0.312 4.813 4.527 -0.043 0.000 0.376 251 F C 0.910 176.962 175.800 0.421 0.000 1.428 251 F CA -1.059 57.028 58.000 0.145 0.000 1.156 251 F CB 0.142 39.031 39.000 -0.184 0.000 1.141 251 F HN 0.229 nan 8.300 nan 0.000 0.521 252 W N 1.663 123.155 121.300 0.319 0.000 2.354 252 W HA 0.023 4.656 4.660 -0.045 0.000 0.315 252 W C 1.110 177.858 176.519 0.382 0.000 1.206 252 W CA 1.519 59.054 57.345 0.317 0.000 1.290 252 W CB -0.182 29.371 29.460 0.155 0.000 1.152 252 W HN 0.090 nan 8.180 nan 0.000 0.489 253 A N 0.825 123.906 122.820 0.436 0.000 2.580 253 A HA 0.282 4.576 4.320 -0.042 0.000 0.244 253 A C 1.217 178.964 177.584 0.270 0.000 1.045 253 A CA 1.599 53.831 52.037 0.325 0.000 0.761 253 A CB -0.714 18.443 19.000 0.261 0.000 0.962 253 A HN 1.157 nan 8.150 nan 0.000 0.512 254 G N 0.760 109.641 108.800 0.135 0.000 2.234 254 G HA2 -0.384 3.550 3.960 -0.042 0.000 0.260 254 G HA3 -0.384 3.550 3.960 -0.042 0.000 0.260 254 G C 1.487 176.144 174.900 -0.405 0.000 0.987 254 G CA 0.892 45.978 45.100 -0.023 0.000 0.625 254 G HN 1.689 nan 8.290 nan 0.000 0.532 255 c N 1.701 119.999 118.600 -0.504 0.000 2.411 255 c HA -0.050 4.495 4.570 -0.042 0.000 0.279 255 c C 2.774 176.406 174.090 -0.764 0.000 1.288 255 c CA 2.210 58.019 56.329 -0.867 0.000 1.764 255 c CB -0.985 41.251 42.510 -0.456 0.000 1.974 255 c HN 0.736 nan 8.230 nan 0.000 0.498 256 D N -0.100 119.727 120.400 -0.955 0.000 2.218 256 D HA -0.082 4.532 4.640 -0.042 0.000 0.204 256 D C 1.771 177.820 176.300 -0.417 0.000 0.976 256 D CA 1.259 54.678 54.000 -0.968 0.000 0.853 256 D CB -0.760 39.008 40.800 -1.721 0.000 0.939 256 D HN 0.456 nan 8.370 nan 0.000 0.481 257 S N -0.201 115.254 115.700 -0.408 0.000 2.671 257 S HA 0.354 4.798 4.470 -0.042 0.000 0.220 257 S C 1.768 176.248 174.600 -0.200 0.000 0.951 257 S CA 0.159 58.179 58.200 -0.300 0.000 0.932 257 S CB 0.255 63.264 63.200 -0.317 0.000 0.777 257 S HN 0.487 nan 8.310 nan 0.000 0.508 258 A N 1.195 123.879 122.820 -0.227 0.000 2.070 258 A HA 0.178 4.473 4.320 -0.042 0.000 0.220 258 A C 2.028 179.565 177.584 -0.078 0.000 1.159 258 A CA 1.348 53.274 52.037 -0.185 0.000 0.656 258 A CB -0.408 18.451 19.000 -0.235 0.000 0.800 258 A HN 0.521 nan 8.150 nan 0.000 0.453 259 A N -1.106 121.719 122.820 0.008 0.000 2.308 259 A HA 0.250 4.544 4.320 -0.042 0.000 0.217 259 A C 1.009 178.569 177.584 -0.040 0.000 1.216 259 A CA 0.059 52.093 52.037 -0.006 0.000 0.864 259 A CB -0.150 18.855 19.000 0.008 0.000 0.902 259 A HN 0.370 nan 8.150 nan 0.000 0.499 260 K N 0.516 120.891 120.400 -0.040 0.000 2.297 260 K HA 0.381 4.675 4.320 -0.042 0.000 0.286 260 K C -1.259 175.218 176.600 -0.205 0.000 1.053 260 K CA -0.485 55.714 56.287 -0.146 0.000 0.940 260 K CB 0.156 32.375 32.500 -0.468 0.000 1.019 260 K HN 0.147 nan 8.250 nan 0.000 0.475 261 F N 2.419 122.366 119.950 -0.004 0.000 2.529 261 F HA 0.088 4.590 4.527 -0.042 0.000 0.365 261 F C 1.325 177.062 175.800 -0.105 0.000 1.102 261 F CA 0.125 58.079 58.000 -0.076 0.000 1.271 261 F CB 0.976 39.905 39.000 -0.117 0.000 1.120 261 F HN 0.696 nan 8.300 nan 0.000 0.579 262 A N 1.806 124.674 122.820 0.080 0.000 2.030 262 A HA 0.051 4.346 4.320 -0.042 0.000 0.215 262 A C 1.172 178.743 177.584 -0.022 0.000 1.164 262 A CA 0.167 52.203 52.037 -0.002 0.000 0.697 262 A CB -0.526 18.461 19.000 -0.022 0.000 0.827 262 A HN 0.589 nan 8.150 nan 0.000 0.457 263 S N 0.711 116.384 115.700 -0.044 0.000 2.560 263 S HA 0.257 4.701 4.470 -0.042 0.000 0.284 263 S C 1.116 175.670 174.600 -0.078 0.000 1.327 263 S CA 0.594 58.733 58.200 -0.103 0.000 1.055 263 S CB 0.765 63.840 63.200 -0.207 0.000 0.868 263 S HN 0.623 nan 8.310 nan 0.000 0.506 264 T N -1.934 112.576 114.554 -0.072 0.000 3.182 264 T HA 0.186 4.510 4.350 -0.042 0.000 0.277 264 T C 0.644 175.311 174.700 -0.056 0.000 1.013 264 T CA -0.470 61.599 62.100 -0.052 0.000 0.900 264 T CB -0.546 68.299 68.868 -0.037 0.000 1.098 264 T HN 0.661 nan 8.240 nan 0.000 0.543 265 T N 0.519 115.024 114.554 -0.080 0.000 2.802 265 T HA 0.259 4.584 4.350 -0.042 0.000 0.305 265 T C 1.650 176.317 174.700 -0.056 0.000 1.053 265 T CA 0.008 62.066 62.100 -0.070 0.000 1.058 265 T CB 1.124 69.937 68.868 -0.091 0.000 0.988 265 T HN 0.272 nan 8.240 nan 0.000 0.539 266 S N 0.782 116.458 115.700 -0.039 0.000 2.507 266 S HA -0.150 4.295 4.470 -0.042 0.000 0.235 266 S C 1.573 176.156 174.600 -0.029 0.000 0.988 266 S CA 0.510 58.694 58.200 -0.027 0.000 0.944 266 S CB -0.733 62.457 63.200 -0.016 0.000 0.762 266 S HN 0.872 nan 8.310 nan 0.000 0.526 267 N N 1.458 120.142 118.700 -0.027 0.000 2.467 267 N HA -0.016 4.698 4.740 -0.042 0.000 0.184 267 N C 0.025 175.527 175.510 -0.013 0.000 1.106 267 N CA 0.187 53.235 53.050 -0.003 0.000 0.892 267 N CB -0.469 38.049 38.487 0.052 0.000 0.969 267 N HN 0.352 nan 8.380 nan 0.000 0.454 268 V N 2.453 122.332 119.914 -0.057 0.000 2.313 268 V HA 0.110 4.204 4.120 -0.042 0.000 0.252 268 V C 1.161 177.198 176.094 -0.095 0.000 1.112 268 V CA -0.304 61.950 62.300 -0.076 0.000 0.984 268 V CB 0.696 32.470 31.823 -0.081 0.000 1.157 268 V HN 0.115 nan 8.190 nan 0.000 0.493 269 K N 3.101 123.353 120.400 -0.245 0.000 2.116 269 K HA 0.263 4.558 4.320 -0.042 0.000 0.203 269 K C 0.709 177.271 176.600 -0.063 0.000 1.052 269 K CA 1.036 57.192 56.287 -0.218 0.000 0.952 269 K CB 0.343 32.567 32.500 -0.459 0.000 0.729 269 K HN 0.681 nan 8.250 nan 0.000 0.446 270 A N 1.125 123.934 122.820 -0.018 0.000 2.555 270 A HA 0.466 4.760 4.320 -0.042 0.000 0.297 270 A C -1.532 176.174 177.584 0.203 0.000 1.060 270 A CA -0.719 51.401 52.037 0.137 0.000 0.710 270 A CB 1.283 20.423 19.000 0.234 0.000 1.282 270 A HN 0.085 nan 8.150 nan 0.000 0.399 271 Q N 1.563 121.484 119.800 0.201 0.000 2.292 271 Q HA 0.651 4.966 4.340 -0.042 0.000 0.270 271 Q C -1.452 174.683 176.000 0.226 0.000 1.024 271 Q CA -0.264 55.698 55.803 0.265 0.000 0.768 271 Q CB 2.518 31.455 28.738 0.331 0.000 1.250 271 Q HN 0.684 nan 8.270 nan 0.000 0.447 272 I N 1.677 122.321 120.570 0.123 0.000 2.582 272 I HA 0.296 4.441 4.170 -0.042 0.000 0.292 272 I C -0.512 175.517 176.117 -0.146 0.000 1.066 272 I CA -0.948 60.373 61.300 0.035 0.000 1.053 272 I CB 2.093 40.095 38.000 0.004 0.000 1.241 272 I HN 0.442 nan 8.210 nan 0.000 0.421 273 N N 5.036 123.669 118.700 -0.113 0.000 2.437 273 N HA 0.198 4.913 4.740 -0.042 0.000 0.243 273 N C 0.238 175.678 175.510 -0.117 0.000 1.041 273 N CA -0.263 52.659 53.050 -0.213 0.000 0.940 273 N CB 1.614 40.064 38.487 -0.061 0.000 1.133 273 N HN 0.520 nan 8.380 nan 0.000 0.506 274 V N 1.349 121.172 119.914 -0.152 0.000 3.542 274 V HA 0.480 4.574 4.120 -0.042 0.000 0.296 274 V C 1.151 177.217 176.094 -0.048 0.000 1.364 274 V CA -0.370 61.869 62.300 -0.101 0.000 1.118 274 V CB -0.432 31.276 31.823 -0.193 0.000 0.972 274 V HN 0.448 nan 8.190 nan 0.000 0.430 275 G N 0.597 109.369 108.800 -0.048 0.000 2.414 275 G HA2 0.520 4.454 3.960 -0.042 0.000 0.236 275 G HA3 0.520 4.454 3.960 -0.042 0.000 0.236 275 G C -0.170 174.751 174.900 0.035 0.000 1.293 275 G CA 0.619 45.721 45.100 0.004 0.000 0.869 275 G HN 1.281 nan 8.290 nan 0.000 0.556 276 A N 0.705 123.556 122.820 0.051 0.000 2.606 276 A HA 1.038 5.332 4.320 -0.042 0.000 0.293 276 A C 0.425 178.059 177.584 0.084 0.000 1.082 276 A CA 0.480 52.551 52.037 0.058 0.000 0.685 276 A CB 1.200 20.203 19.000 0.006 0.000 1.284 276 A HN 2.702 nan 8.150 nan 0.000 0.408 277 G N -0.175 108.682 108.800 0.095 0.000 2.545 277 G HA2 0.203 4.138 3.960 -0.042 0.000 0.216 277 G HA3 0.203 4.138 3.960 -0.042 0.000 0.216 277 G C 0.112 175.076 174.900 0.107 0.000 1.314 277 G CA -0.143 45.015 45.100 0.097 0.000 0.906 277 G HN 1.742 nan 8.290 nan 0.000 0.563 278 S N 1.128 116.891 115.700 0.105 0.000 2.580 278 S HA 0.465 4.910 4.470 -0.042 0.000 0.274 278 S C 0.714 175.408 174.600 0.156 0.000 1.329 278 S CA -0.559 57.709 58.200 0.113 0.000 1.036 278 S CB 0.719 63.973 63.200 0.091 0.000 0.919 278 S HN 0.689 nan 8.310 nan 0.000 0.515 279 N N 1.712 120.524 118.700 0.186 0.000 2.344 279 N HA 0.195 4.910 4.740 -0.042 0.000 0.236 279 N C 0.240 175.923 175.510 0.287 0.000 1.279 279 N CA 0.024 53.255 53.050 0.301 0.000 0.882 279 N CB 0.051 38.755 38.487 0.361 0.000 1.110 279 N HN 0.770 nan 8.380 nan 0.000 0.436 280 A N 0.844 123.896 122.820 0.386 0.000 2.547 280 A HA 0.095 4.390 4.320 -0.042 0.000 0.233 280 A C 0.278 178.036 177.584 0.289 0.000 1.067 280 A CA 0.125 52.354 52.037 0.319 0.000 0.763 280 A CB -0.269 18.936 19.000 0.343 0.000 1.007 280 A HN 0.571 nan 8.150 nan 0.000 0.506 281 T N 2.166 116.813 114.554 0.156 0.000 2.829 281 T HA 0.129 4.454 4.350 -0.042 0.000 0.293 281 T C 0.570 175.331 174.700 0.102 0.000 0.970 281 T CA 0.545 62.691 62.100 0.076 0.000 1.168 281 T CB 0.159 69.045 68.868 0.030 0.000 0.911 281 T HN 0.624 nan 8.240 nan 0.000 0.535 282 Q N 2.313 122.090 119.800 -0.038 0.000 2.835 282 Q HA 0.490 4.804 4.340 -0.042 0.000 0.235 282 Q C -0.768 175.217 176.000 -0.026 0.000 1.313 282 Q CA -0.556 55.194 55.803 -0.088 0.000 1.053 282 Q CB -0.212 28.202 28.738 -0.541 0.000 1.443 282 Q HN 0.786 nan 8.270 nan 0.000 0.576 283 A N 2.783 125.637 122.820 0.057 0.000 2.455 283 A HA 0.398 4.692 4.320 -0.042 0.000 0.300 283 A C -1.211 176.405 177.584 0.052 0.000 1.040 283 A CA -0.916 51.140 52.037 0.032 0.000 0.697 283 A CB 1.277 20.287 19.000 0.017 0.000 1.265 283 A HN 0.557 nan 8.150 nan 0.000 0.407 284 D N 0.973 121.342 120.400 -0.052 0.000 2.455 284 D HA 0.319 4.934 4.640 -0.042 0.000 0.241 284 D C -1.008 175.129 176.300 -0.272 0.000 1.138 284 D CA 1.408 55.271 54.000 -0.228 0.000 0.877 284 D CB 0.657 41.078 40.800 -0.631 0.000 1.187 284 D HN 0.457 nan 8.370 nan 0.000 0.451 285 Y N 1.478 121.655 120.300 -0.205 0.000 2.406 285 Y HA 0.205 4.736 4.550 -0.032 0.000 0.340 285 Y C -1.026 174.968 175.900 0.157 0.000 0.975 285 Y CA -1.105 56.955 58.100 -0.068 0.000 1.056 285 Y CB 1.584 40.021 38.460 -0.040 0.000 1.210 285 Y HN 0.114 nan 8.280 nan 0.000 0.448 286 D N 4.848 124.852 120.400 -0.660 0.000 2.347 286 D HA 0.052 4.667 4.640 -0.042 0.000 0.235 286 D C 0.103 176.045 176.300 -0.596 0.000 1.149 286 D CA -0.117 53.721 54.000 -0.270 0.000 0.850 286 D CB 0.488 41.270 40.800 -0.029 0.000 1.061 286 D HN 0.811 nan 8.370 nan 0.000 0.487 287 W N 3.054 124.208 121.300 -0.243 0.000 2.468 287 W HA -0.113 4.517 4.660 -0.049 0.000 0.262 287 W C 2.218 178.678 176.519 -0.099 0.000 1.241 287 W CA 0.842 58.150 57.345 -0.061 0.000 1.232 287 W CB 0.002 29.490 29.460 0.047 0.000 1.124 287 W HN 0.632 nan 8.180 nan 0.000 0.597 288 A N -0.070 122.791 122.820 0.067 0.000 2.024 288 A HA -0.213 4.082 4.320 -0.042 0.000 0.220 288 A C 1.444 179.026 177.584 -0.003 0.000 1.164 288 A CA 1.949 53.985 52.037 -0.002 0.000 0.643 288 A CB -0.575 18.416 19.000 -0.015 0.000 0.806 288 A HN 0.145 nan 8.150 nan 0.000 0.451 289 D N -0.718 119.641 120.400 -0.068 0.000 2.363 289 D HA 0.355 4.970 4.640 -0.042 0.000 0.226 289 D C 1.094 177.436 176.300 0.070 0.000 1.020 289 D CA 1.294 55.281 54.000 -0.021 0.000 0.892 289 D CB -0.055 40.693 40.800 -0.087 0.000 0.900 289 D HN 0.670 nan 8.370 nan 0.000 0.531 290 G N 0.626 109.475 108.800 0.081 0.000 2.541 290 G HA2 -0.178 3.756 3.960 -0.042 0.000 0.686 290 G HA3 -0.178 3.756 3.960 -0.042 0.000 0.686 290 G C -0.529 174.316 174.900 -0.092 0.000 1.286 290 G CA -0.481 44.674 45.100 0.091 0.000 0.894 290 G HN 0.148 nan 8.290 nan 0.000 0.575 291 M N 1.951 121.395 119.600 -0.261 0.000 2.219 291 M HA 0.424 4.878 4.480 -0.042 0.000 0.353 291 M C -1.573 174.297 176.300 -0.717 0.000 1.304 291 M CA -1.544 53.239 55.300 -0.863 0.000 1.115 291 M CB 1.015 33.250 32.600 -0.607 0.000 1.664 291 M HN 0.283 nan 8.290 nan 0.000 0.459 292 P HA 0.057 nan 4.420 nan 0.000 0.226 292 P C -0.452 176.575 177.300 -0.454 0.000 1.783 292 P CA 0.166 62.782 63.100 -0.806 0.000 0.980 292 P CB -0.693 30.305 31.700 -1.171 0.000 1.967 293 Y N 0.645 120.725 120.300 -0.366 0.000 2.173 293 Y HA -0.222 4.302 4.550 -0.042 0.000 0.282 293 Y C 1.747 177.509 175.900 -0.231 0.000 1.192 293 Y CA 1.490 59.370 58.100 -0.368 0.000 1.176 293 Y CB -0.599 37.438 38.460 -0.705 0.000 0.969 293 Y HN 0.222 nan 8.280 nan 0.000 0.519 294 N N -0.628 118.068 118.700 -0.007 0.000 2.275 294 N HA 0.251 4.965 4.740 -0.042 0.000 0.236 294 N C -0.296 175.209 175.510 -0.009 0.000 1.154 294 N CA 0.331 53.413 53.050 0.054 0.000 0.866 294 N CB 0.603 39.124 38.487 0.057 0.000 1.093 294 N HN 0.064 nan 8.380 nan 0.000 0.515 295 A N 0.763 123.529 122.820 -0.090 0.000 3.004 295 A HA 0.584 4.879 4.320 -0.042 0.000 0.286 295 A C 1.330 178.916 177.584 0.003 0.000 1.632 295 A CA 0.198 52.175 52.037 -0.100 0.000 1.339 295 A CB -0.920 17.930 19.000 -0.250 0.000 1.136 295 A HN 0.346 nan 8.150 nan 0.000 0.577 296 G N 0.976 109.799 108.800 0.040 0.000 2.564 296 G HA2 0.312 4.247 3.960 -0.042 0.000 0.273 296 G HA3 0.312 4.247 3.960 -0.042 0.000 0.273 296 G C 1.214 176.181 174.900 0.113 0.000 1.242 296 G CA 0.335 45.481 45.100 0.077 0.000 0.951 296 G HN 2.864 nan 8.290 nan 0.000 0.564 297 G N -2.815 106.068 108.800 0.139 0.000 2.795 297 G HA2 0.370 4.304 3.960 -0.042 0.000 0.664 297 G HA3 0.370 4.304 3.960 -0.042 0.000 0.664 297 G C 1.365 176.357 174.900 0.154 0.000 1.381 297 G CA 0.849 46.046 45.100 0.161 0.000 0.853 297 G HN 2.371 nan 8.290 nan 0.000 0.545 298 G N -1.171 107.723 108.800 0.157 0.000 2.511 298 G HA2 0.121 4.055 3.960 -0.042 0.000 0.217 298 G HA3 0.121 4.055 3.960 -0.042 0.000 0.217 298 G C 1.167 176.148 174.900 0.135 0.000 1.133 298 G CA 1.661 46.840 45.100 0.133 0.000 0.792 298 G HN 0.684 nan 8.290 nan 0.000 0.539 299 D N 0.642 121.158 120.400 0.193 0.000 2.178 299 D HA -0.080 4.534 4.640 -0.042 0.000 0.202 299 D C 2.695 179.058 176.300 0.104 0.000 0.974 299 D CA 1.649 55.760 54.000 0.184 0.000 0.841 299 D CB -0.247 40.782 40.800 0.382 0.000 0.953 299 D HN 0.469 nan 8.370 nan 0.000 0.478 300 T N -2.208 112.436 114.554 0.150 0.000 3.122 300 T HA 0.064 4.388 4.350 -0.042 0.000 0.250 300 T C 1.034 175.775 174.700 0.068 0.000 1.067 300 T CA 0.248 62.411 62.100 0.105 0.000 0.966 300 T CB -0.125 68.835 68.868 0.152 0.000 1.002 300 T HN 0.042 nan 8.240 nan 0.000 0.542 301 T N -0.237 114.359 114.554 0.069 0.000 3.487 301 T HA 0.298 4.622 4.350 -0.042 0.000 0.287 301 T C 0.147 174.878 174.700 0.052 0.000 1.004 301 T CA -0.777 61.358 62.100 0.059 0.000 0.977 301 T CB -0.581 68.330 68.868 0.071 0.000 1.180 301 T HN 0.275 nan 8.240 nan 0.000 0.490 302 N N 0.679 119.401 118.700 0.037 0.000 2.721 302 N HA -0.135 4.580 4.740 -0.042 0.000 0.249 302 N C 0.530 176.071 175.510 0.051 0.000 1.072 302 N CA 1.139 54.210 53.050 0.034 0.000 0.710 302 N CB -1.301 37.207 38.487 0.035 0.000 0.993 302 N HN 0.835 nan 8.380 nan 0.000 0.547 303 G N -1.220 107.613 108.800 0.055 0.000 3.264 303 G HA2 0.697 4.632 3.960 -0.042 0.000 0.168 303 G HA3 0.697 4.632 3.960 -0.042 0.000 0.168 303 G C -0.849 174.084 174.900 0.054 0.000 1.145 303 G CA -0.189 44.947 45.100 0.060 0.000 0.855 303 G HN 0.098 nan 8.290 nan 0.000 0.629 304 V N 0.886 120.838 119.914 0.064 0.000 2.488 304 V HA 0.689 4.784 4.120 -0.042 0.000 0.293 304 V C 0.590 176.740 176.094 0.092 0.000 1.027 304 V CA 0.107 62.447 62.300 0.068 0.000 0.862 304 V CB 0.801 32.649 31.823 0.042 0.000 1.008 304 V HN 1.077 nan 8.190 nan 0.000 0.428 305 G N 1.272 110.158 108.800 0.142 0.000 3.135 305 G HA2 0.318 4.253 3.960 -0.042 0.000 0.159 305 G HA3 0.318 4.253 3.960 -0.042 0.000 0.159 305 G C 0.611 175.638 174.900 0.212 0.000 1.244 305 G CA 0.067 45.279 45.100 0.185 0.000 0.965 305 G HN 0.691 nan 8.290 nan 0.000 0.599 306 H N -0.896 118.265 119.070 0.152 0.000 2.319 306 H HA -0.048 4.483 4.556 -0.041 0.000 0.297 306 H C 2.156 177.552 175.328 0.114 0.000 1.097 306 H CA 2.297 58.377 56.048 0.053 0.000 1.285 306 H CB -0.195 29.532 29.762 -0.057 0.000 1.368 306 H HN 0.308 nan 8.280 nan 0.000 0.495 307 F N -0.125 120.036 119.950 0.352 0.000 2.187 307 F HA 0.085 4.585 4.527 -0.044 0.000 0.295 307 F C 2.582 178.411 175.800 0.048 0.000 1.091 307 F CA 0.863 59.023 58.000 0.267 0.000 1.308 307 F CB -0.090 39.177 39.000 0.445 0.000 1.030 307 F HN 0.011 nan 8.300 nan 0.000 0.487 308 R N -0.490 120.148 120.500 0.230 0.000 2.235 308 R HA -0.060 4.255 4.340 -0.042 0.000 0.213 308 R C 1.866 178.172 176.300 0.011 0.000 1.059 308 R CA 1.254 57.407 56.100 0.088 0.000 0.997 308 R CB -0.673 29.676 30.300 0.082 0.000 0.884 308 R HN 0.178 nan 8.270 nan 0.000 0.462 309 T N 1.056 115.611 114.554 0.001 0.000 2.803 309 T HA -0.202 4.123 4.350 -0.042 0.000 0.269 309 T C 1.647 176.291 174.700 -0.094 0.000 1.052 309 T CA 1.497 63.565 62.100 -0.054 0.000 1.136 309 T CB 0.024 68.864 68.868 -0.046 0.000 0.864 309 T HN 0.347 nan 8.240 nan 0.000 0.467 310 K N 0.219 120.514 120.400 -0.175 0.000 2.063 310 K HA -0.001 4.293 4.320 -0.042 0.000 0.204 310 K C 2.355 178.847 176.600 -0.180 0.000 1.039 310 K CA 1.071 57.218 56.287 -0.233 0.000 0.957 310 K CB -0.201 31.973 32.500 -0.544 0.000 0.764 310 K HN 0.069 nan 8.250 nan 0.000 0.447 311 T N 1.434 115.907 114.554 -0.135 0.000 2.833 311 T HA -0.057 4.267 4.350 -0.042 0.000 0.269 311 T C 1.225 175.873 174.700 -0.086 0.000 1.054 311 T CA 1.469 63.507 62.100 -0.103 0.000 1.135 311 T CB -0.198 68.653 68.868 -0.028 0.000 0.869 311 T HN 0.262 nan 8.240 nan 0.000 0.466 312 N N 0.548 119.225 118.700 -0.038 0.000 2.336 312 N HA 0.043 4.758 4.740 -0.042 0.000 0.189 312 N C 1.188 176.745 175.510 0.077 0.000 1.113 312 N CA 0.424 53.487 53.050 0.022 0.000 0.858 312 N CB 0.317 38.849 38.487 0.075 0.000 0.970 312 N HN 0.490 nan 8.380 nan 0.000 0.471 313 T N -4.176 110.355 114.554 -0.039 0.000 3.215 313 T HA 0.280 4.605 4.350 -0.042 0.000 0.271 313 T C 1.707 176.345 174.700 -0.104 0.000 1.012 313 T CA -0.210 61.829 62.100 -0.102 0.000 0.899 313 T CB 0.278 68.997 68.868 -0.248 0.000 1.089 313 T HN 0.030 nan 8.240 nan 0.000 0.552 314 G N 1.884 110.623 108.800 -0.102 0.000 2.469 314 G HA2 -0.135 3.799 3.960 -0.042 0.000 0.220 314 G HA3 -0.135 3.799 3.960 -0.042 0.000 0.220 314 G C 1.695 176.550 174.900 -0.076 0.000 1.136 314 G CA 0.701 45.715 45.100 -0.145 0.000 0.759 314 G HN 0.740 nan 8.290 nan 0.000 0.562 315 A N 0.211 123.038 122.820 0.012 0.000 2.067 315 A HA 0.147 4.442 4.320 -0.042 0.000 0.219 315 A C 2.347 179.952 177.584 0.034 0.000 1.158 315 A CA 1.128 53.196 52.037 0.052 0.000 0.661 315 A CB -0.208 18.875 19.000 0.139 0.000 0.801 315 A HN 0.437 nan 8.150 nan 0.000 0.452 316 I N -0.876 119.678 120.570 -0.027 0.000 2.296 316 I HA -0.124 4.020 4.170 -0.042 0.000 0.242 316 I C 2.184 178.251 176.117 -0.084 0.000 1.087 316 I CA 0.845 62.097 61.300 -0.080 0.000 1.393 316 I CB -0.359 37.512 38.000 -0.215 0.000 1.093 316 I HN 0.213 nan 8.210 nan 0.000 0.421 317 I N 1.400 121.905 120.570 -0.108 0.000 2.194 317 I HA -0.355 3.789 4.170 -0.042 0.000 0.246 317 I C 2.762 178.816 176.117 -0.104 0.000 1.093 317 I CA 1.809 63.040 61.300 -0.115 0.000 1.355 317 I CB -0.471 37.461 38.000 -0.113 0.000 1.046 317 I HN 0.385 nan 8.210 nan 0.000 0.413 318 Q N 1.209 120.962 119.800 -0.079 0.000 2.084 318 Q HA -0.254 4.061 4.340 -0.042 0.000 0.202 318 Q C 2.128 178.128 176.000 0.000 0.000 0.978 318 Q CA 1.717 57.502 55.803 -0.030 0.000 0.844 318 Q CB -0.622 28.108 28.738 -0.014 0.000 0.898 318 Q HN 0.400 nan 8.270 nan 0.000 0.426 319 R N -0.014 120.479 120.500 -0.013 0.000 2.090 319 R HA 0.032 4.347 4.340 -0.042 0.000 0.228 319 R C 2.182 178.468 176.300 -0.022 0.000 1.110 319 R CA 1.440 57.544 56.100 0.006 0.000 0.973 319 R CB -0.151 30.163 30.300 0.024 0.000 0.869 319 R HN 0.378 nan 8.270 nan 0.000 0.440 320 M N 0.305 119.841 119.600 -0.107 0.000 2.108 320 M HA -0.213 4.242 4.480 -0.042 0.000 0.261 320 M C 2.077 178.180 176.300 -0.328 0.000 1.066 320 M CA 1.699 56.808 55.300 -0.318 0.000 1.107 320 M CB -0.178 32.057 32.600 -0.609 0.000 1.356 320 M HN 0.218 nan 8.290 nan 0.000 0.406 321 L N -0.723 120.397 121.223 -0.172 0.000 2.131 321 L HA -0.095 4.220 4.340 -0.042 0.000 0.206 321 L C 1.977 178.883 176.870 0.059 0.000 1.087 321 L CA 0.752 55.568 54.840 -0.041 0.000 0.767 321 L CB -0.208 41.886 42.059 0.057 0.000 0.917 321 L HN 0.308 nan 8.230 nan 0.000 0.441 322 L N -1.118 120.145 121.223 0.067 0.000 2.585 322 L HA 0.123 4.438 4.340 -0.042 0.000 0.226 322 L C 0.856 177.758 176.870 0.053 0.000 1.113 322 L CA 0.040 54.923 54.840 0.073 0.000 0.876 322 L CB 0.056 42.164 42.059 0.081 0.000 1.072 322 L HN 0.337 nan 8.230 nan 0.000 0.468 323 T N -5.694 108.895 114.554 0.059 0.000 2.838 323 T HA 0.208 4.532 4.350 -0.042 0.000 0.292 323 T C 0.647 175.408 174.700 0.101 0.000 1.113 323 T CA -0.017 62.124 62.100 0.068 0.000 1.008 323 T CB 1.592 70.498 68.868 0.062 0.000 1.259 323 T HN -0.016 nan 8.240 nan 0.000 0.520 324 T N -0.945 113.666 114.554 0.095 0.000 3.324 324 T HA 0.210 4.534 4.350 -0.042 0.000 0.250 324 T C 1.273 176.047 174.700 0.123 0.000 1.059 324 T CA -0.188 61.979 62.100 0.112 0.000 0.951 324 T CB -2.236 66.679 68.868 0.079 0.000 1.030 324 T HN 1.029 nan 8.240 nan 0.000 0.576 325 c N 2.524 121.204 118.600 0.134 0.000 2.692 325 c HA 0.560 5.105 4.570 -0.042 0.000 0.409 325 c C 0.906 175.093 174.090 0.163 0.000 1.284 325 c CA -0.483 55.926 56.329 0.133 0.000 1.909 325 c CB -0.780 41.807 42.510 0.128 0.000 2.713 325 c HN 0.695 nan 8.230 nan 0.000 0.649 326 T N 0.450 115.077 114.554 0.120 0.000 2.916 326 T HA 0.765 5.089 4.350 -0.042 0.000 0.292 326 T C 0.517 175.278 174.700 0.102 0.000 1.055 326 T CA 0.490 62.654 62.100 0.107 0.000 1.009 326 T CB 1.069 69.976 68.868 0.066 0.000 1.118 326 T HN 2.805 nan 8.240 nan 0.000 0.497 327 G N 0.843 109.704 108.800 0.101 0.000 2.578 327 G HA2 -0.243 3.692 3.960 -0.042 0.000 0.275 327 G HA3 -0.243 3.692 3.960 -0.042 0.000 0.275 327 G C 0.703 175.663 174.900 0.101 0.000 1.271 327 G CA 0.233 45.390 45.100 0.095 0.000 0.941 327 G HN 1.029 nan 8.290 nan 0.000 0.564 328 L N 0.063 121.338 121.223 0.087 0.000 2.265 328 L HA -0.023 4.292 4.340 -0.042 0.000 0.215 328 L C 2.493 179.412 176.870 0.081 0.000 1.117 328 L CA 1.923 56.812 54.840 0.081 0.000 0.782 328 L CB -0.368 41.738 42.059 0.077 0.000 0.914 328 L HN 0.736 nan 8.230 nan 0.000 0.441 329 D N -0.956 119.492 120.400 0.081 0.000 2.263 329 D HA -0.195 4.419 4.640 -0.042 0.000 0.208 329 D C 2.090 178.440 176.300 0.084 0.000 0.971 329 D CA 0.843 54.890 54.000 0.078 0.000 0.867 329 D CB 0.038 40.882 40.800 0.072 0.000 0.929 329 D HN 0.321 nan 8.370 nan 0.000 0.492 330 c N -0.030 118.629 118.600 0.099 0.000 2.422 330 c HA 0.142 4.687 4.570 -0.042 0.000 0.286 330 c C 2.282 176.410 174.090 0.062 0.000 1.412 330 c CA 0.798 57.185 56.329 0.097 0.000 1.786 330 c CB -1.233 41.365 42.510 0.147 0.000 1.835 330 c HN 0.461 nan 8.230 nan 0.000 0.533 331 A N -0.265 122.592 122.820 0.062 0.000 2.460 331 A HA 0.577 4.871 4.320 -0.042 0.000 0.258 331 A C 1.952 179.609 177.584 0.122 0.000 1.300 331 A CA 0.779 52.856 52.037 0.067 0.000 0.913 331 A CB -0.316 18.705 19.000 0.035 0.000 1.031 331 A HN 0.434 nan 8.150 nan 0.000 0.512 332 A N 0.521 123.398 122.820 0.095 0.000 1.986 332 A HA -0.168 4.127 4.320 -0.042 0.000 0.220 332 A C 1.564 179.203 177.584 0.092 0.000 1.171 332 A CA 1.621 53.711 52.037 0.088 0.000 0.640 332 A CB -0.242 18.799 19.000 0.069 0.000 0.811 332 A HN 0.586 nan 8.150 nan 0.000 0.451 333 E N -2.349 117.910 120.200 0.099 0.000 2.444 333 E HA 0.109 4.434 4.350 -0.042 0.000 0.191 333 E C -0.921 175.752 176.600 0.122 0.000 1.041 333 E CA -0.340 56.111 56.400 0.085 0.000 0.883 333 E CB 0.147 29.884 29.700 0.062 0.000 1.024 333 E HN 0.667 nan 8.360 nan 0.000 0.470 334 Y N 1.226 121.529 120.300 0.004 0.000 2.369 334 Y HA 0.144 4.669 4.550 -0.042 0.000 0.337 334 Y C 0.438 176.343 175.900 0.008 0.000 0.961 334 Y CA -0.315 57.780 58.100 -0.007 0.000 1.186 334 Y CB 1.017 39.465 38.460 -0.021 0.000 1.139 334 Y HN -0.095 nan 8.280 nan 0.000 0.494 335 T N -0.911 113.464 114.554 -0.299 0.000 3.275 335 T HA 0.051 4.375 4.350 -0.042 0.000 0.298 335 T C 0.640 175.189 174.700 -0.251 0.000 0.988 335 T CA 0.333 62.322 62.100 -0.185 0.000 0.936 335 T CB -0.490 68.356 68.868 -0.036 0.000 1.159 335 T HN 0.606 nan 8.240 nan 0.000 0.519 336 T N -1.208 112.947 114.554 -0.665 0.000 3.186 336 T HA 0.628 4.952 4.350 -0.042 0.000 0.257 336 T C 0.834 175.160 174.700 -0.624 0.000 1.029 336 T CA 0.006 61.832 62.100 -0.456 0.000 0.916 336 T CB 0.290 68.923 68.868 -0.391 0.000 1.041 336 T HN 0.743 nan 8.240 nan 0.000 0.562 337 G N 1.503 109.743 108.800 -0.934 0.000 2.451 337 G HA2 0.558 4.492 3.960 -0.042 0.000 0.292 337 G HA3 0.558 4.492 3.960 -0.042 0.000 0.292 337 G C -3.361 171.079 174.900 -0.766 0.000 1.427 337 G CA -1.144 43.296 45.100 -1.099 0.000 0.792 337 G HN 0.007 nan 8.290 nan 0.000 0.498 338 P HA 0.363 nan 4.420 nan 0.000 0.274 338 P C -1.101 176.237 177.300 0.064 0.000 1.246 338 P CA -0.122 62.924 63.100 -0.090 0.000 0.795 338 P CB 0.874 32.576 31.700 0.003 0.000 1.006 339 K N -0.419 120.039 120.400 0.096 0.000 2.565 339 K HA 0.816 5.111 4.320 -0.042 0.000 0.251 339 K C -1.616 175.030 176.600 0.077 0.000 0.956 339 K CA -0.993 55.345 56.287 0.085 0.000 0.809 339 K CB 2.054 34.627 32.500 0.122 0.000 1.267 339 K HN 0.448 nan 8.250 nan 0.000 0.438 340 A N 1.719 124.577 122.820 0.063 0.000 2.515 340 A HA 0.836 5.130 4.320 -0.042 0.000 0.296 340 A C -0.779 176.861 177.584 0.094 0.000 1.094 340 A CA -0.759 51.327 52.037 0.082 0.000 0.718 340 A CB 1.583 20.637 19.000 0.090 0.000 1.307 340 A HN 0.927 nan 8.150 nan 0.000 0.408 341 A N 0.239 123.119 122.820 0.101 0.000 2.531 341 A HA 0.474 4.769 4.320 -0.042 0.000 0.236 341 A C -0.373 177.318 177.584 0.178 0.000 1.062 341 A CA 0.490 52.599 52.037 0.120 0.000 0.760 341 A CB -0.172 18.881 19.000 0.089 0.000 0.995 341 A HN 1.355 nan 8.150 nan 0.000 0.501 342 Y N 0.000 120.309 120.300 0.015 0.000 2.660 342 Y HA 0.000 4.524 4.550 -0.043 0.000 0.201 342 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 342 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758