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 3hq0_1_D DATA FIRST_RESID 2 DATA SEQUENCE AMTGVLRPGH AQVRVLNLEE GIHFYRNVLG LVETGRDDQG RVYFKCWDER DATA SEQUENCE DHSCYIIREA DTAGIDFFGF KVLDKATLEK LDADLQAYGL TTTRIPAGEM DATA SEQUENCE LETGERVRFE LPSGHLIELY AEKTCVGNGI SEVNPAPWNA QREHGIAPIQ DATA SEQUENCE LDHCLLYGPN IAEVQKIFTE VLGFYLVERV LSPDGDSDMG IWLSCSHKVH DATA SEQUENCE DIAFVEYPEK GKLHHCSFLL ESWEQVLRAG DIMSMNEVNV DIGPTRHGVT DATA SEQUENCE RGCTIYAWDP SGNRFETFMG GYHPYPDYEP LSWTYDNF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 M N 2.830 122.454 119.600 0.041 0.000 2.108 3 M HA 0.484 4.964 4.480 -0.000 0.000 0.354 3 M C 0.514 176.818 176.300 0.006 0.000 1.229 3 M CA 0.363 55.679 55.300 0.026 0.000 1.081 3 M CB 0.313 32.928 32.600 0.025 0.000 1.606 3 M HN 1.114 nan 8.290 nan 0.000 0.467 4 T N -0.071 114.479 114.554 -0.006 0.000 2.669 4 T HA 0.879 5.229 4.350 -0.000 0.000 0.283 4 T C 0.609 175.294 174.700 -0.025 0.000 1.019 4 T CA -0.029 62.065 62.100 -0.011 0.000 1.039 4 T CB 1.300 70.165 68.868 -0.005 0.000 1.374 4 T HN 0.864 nan 8.240 nan 0.000 0.523 5 G N 0.249 109.037 108.800 -0.019 0.000 2.611 5 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.301 5 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.301 5 G C -0.070 174.811 174.900 -0.031 0.000 1.233 5 G CA 0.058 45.145 45.100 -0.021 0.000 0.993 5 G HN 1.580 nan 8.290 nan 0.000 0.553 6 V N 2.287 122.173 119.914 -0.047 0.000 2.470 6 V HA 0.346 4.465 4.120 -0.000 0.000 0.276 6 V C 1.737 177.770 176.094 -0.101 0.000 1.040 6 V CA 0.498 62.767 62.300 -0.052 0.000 1.008 6 V CB 1.050 32.849 31.823 -0.038 0.000 0.990 6 V HN 0.599 nan 8.190 nan 0.000 0.477 7 L N 4.832 126.026 121.223 -0.048 0.000 2.130 7 L HA 0.256 4.595 4.340 -0.000 0.000 0.200 7 L C 1.064 177.926 176.870 -0.014 0.000 1.075 7 L CA 0.896 55.709 54.840 -0.044 0.000 0.768 7 L CB -0.075 41.963 42.059 -0.034 0.000 0.933 7 L HN 0.799 nan 8.230 nan 0.000 0.451 8 R N -1.906 118.645 120.500 0.084 0.000 2.741 8 R HA 0.388 4.728 4.340 -0.000 0.000 0.276 8 R C -3.068 173.442 176.300 0.350 0.000 1.028 8 R CA -1.666 54.540 56.100 0.177 0.000 0.865 8 R CB 0.249 30.592 30.300 0.071 0.000 1.268 8 R HN -0.355 nan 8.270 nan 0.000 0.475 9 P HA 0.090 nan 4.420 nan 0.000 0.267 9 P C -0.080 177.141 177.300 -0.133 0.000 1.205 9 P CA 0.397 63.517 63.100 0.033 0.000 0.765 9 P CB 1.098 32.892 31.700 0.158 0.000 0.828 10 G N 2.123 110.731 108.800 -0.320 0.000 2.641 10 G HA2 0.080 4.040 3.960 -0.000 0.000 0.207 10 G HA3 0.080 4.040 3.960 -0.000 0.000 0.207 10 G C 0.015 174.855 174.900 -0.100 0.000 1.137 10 G CA 0.338 45.386 45.100 -0.087 0.000 0.824 10 G HN 0.735 nan 8.290 nan 0.000 0.547 11 H N -2.425 116.468 119.070 -0.296 0.000 3.060 11 H HA 0.634 5.190 4.556 -0.000 0.000 0.330 11 H C -1.701 173.294 175.328 -0.556 0.000 1.305 11 H CA -0.747 55.122 56.048 -0.299 0.000 1.209 11 H CB 1.265 30.957 29.762 -0.116 0.000 1.913 11 H HN 0.261 nan 8.280 nan 0.000 0.534 12 A N 2.222 124.925 122.820 -0.196 0.000 2.356 12 A HA 0.367 4.686 4.320 -0.000 0.000 0.310 12 A C -0.730 176.546 177.584 -0.513 0.000 1.075 12 A CA -0.762 51.132 52.037 -0.238 0.000 0.746 12 A CB 2.122 21.143 19.000 0.035 0.000 1.221 12 A HN 0.690 nan 8.150 nan 0.000 0.443 13 Q N 2.414 121.793 119.800 -0.702 0.000 2.348 13 Q HA 0.613 4.953 4.340 -0.000 0.000 0.265 13 Q C -1.551 174.052 176.000 -0.661 0.000 0.998 13 Q CA -0.392 54.895 55.803 -0.860 0.000 0.831 13 Q CB 1.355 29.315 28.738 -1.296 0.000 1.251 13 Q HN 0.555 nan 8.270 nan 0.000 0.456 14 V N 3.902 123.451 119.914 -0.609 0.000 2.769 14 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 14 V C -0.212 175.729 176.094 -0.255 0.000 1.058 14 V CA -0.910 61.164 62.300 -0.377 0.000 0.952 14 V CB 1.934 33.557 31.823 -0.334 0.000 1.019 14 V HN 0.785 nan 8.190 nan 0.000 0.445 15 R N 1.889 122.303 120.500 -0.144 0.000 2.297 15 R HA 0.650 4.990 4.340 -0.000 0.000 0.308 15 R C -0.785 175.493 176.300 -0.036 0.000 1.029 15 R CA -0.432 55.615 56.100 -0.088 0.000 0.929 15 R CB 1.639 31.901 30.300 -0.063 0.000 1.046 15 R HN 0.655 nan 8.270 nan 0.000 0.461 16 V N 0.958 120.862 119.914 -0.017 0.000 2.628 16 V HA 0.278 4.398 4.120 -0.000 0.000 0.306 16 V C 0.637 176.735 176.094 0.007 0.000 1.045 16 V CA -0.940 61.371 62.300 0.018 0.000 0.905 16 V CB 1.674 33.535 31.823 0.064 0.000 0.997 16 V HN 0.577 nan 8.190 nan 0.000 0.436 17 L N 2.425 123.648 121.223 0.001 0.000 2.291 17 L HA 0.236 4.576 4.340 -0.000 0.000 0.214 17 L C 0.971 177.843 176.870 0.004 0.000 1.120 17 L CA 1.343 56.180 54.840 -0.006 0.000 0.799 17 L CB -1.154 40.894 42.059 -0.019 0.000 0.925 17 L HN 1.016 nan 8.230 nan 0.000 0.446 18 N N -1.318 117.392 118.700 0.016 0.000 2.558 18 N HA 0.137 4.876 4.740 -0.000 0.000 0.285 18 N C 0.421 175.964 175.510 0.056 0.000 1.112 18 N CA -0.273 52.794 53.050 0.027 0.000 0.857 18 N CB 0.796 39.294 38.487 0.019 0.000 1.376 18 N HN -0.107 nan 8.380 nan 0.000 0.526 19 L N 3.084 124.343 121.223 0.060 0.000 2.043 19 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 19 L C 1.473 178.415 176.870 0.120 0.000 1.075 19 L CA 2.064 56.957 54.840 0.089 0.000 0.752 19 L CB -0.293 41.810 42.059 0.072 0.000 0.891 19 L HN 0.649 nan 8.230 nan 0.000 0.432 20 E N -0.026 120.231 120.200 0.095 0.000 2.038 20 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 20 E C 2.162 178.844 176.600 0.137 0.000 1.000 20 E CA 1.873 58.336 56.400 0.105 0.000 0.803 20 E CB -0.354 29.385 29.700 0.065 0.000 0.750 20 E HN 0.579 nan 8.360 nan 0.000 0.448 21 E N -0.229 120.035 120.200 0.107 0.000 2.153 21 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 21 E C 2.107 178.817 176.600 0.184 0.000 0.988 21 E CA 0.890 57.365 56.400 0.125 0.000 0.811 21 E CB -0.239 29.496 29.700 0.059 0.000 0.746 21 E HN 0.381 nan 8.360 nan 0.000 0.466 22 G N 1.097 110.004 108.800 0.178 0.000 2.394 22 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 22 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 22 G C 1.577 176.694 174.900 0.361 0.000 1.165 22 G CA 0.301 45.560 45.100 0.265 0.000 0.784 22 G HN 0.109 nan 8.290 nan 0.000 0.535 23 I N 0.037 120.802 120.570 0.326 0.000 2.179 23 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 23 I C 2.600 178.907 176.117 0.317 0.000 1.088 23 I CA 1.445 62.982 61.300 0.395 0.000 1.357 23 I CB -0.405 37.784 38.000 0.315 0.000 1.051 23 I HN 0.262 nan 8.210 nan 0.000 0.409 24 H N 0.960 120.134 119.070 0.174 0.000 2.353 24 H HA -0.253 4.303 4.556 -0.001 0.000 0.300 24 H C 2.250 177.605 175.328 0.045 0.000 1.090 24 H CA 2.045 58.158 56.048 0.109 0.000 1.327 24 H CB -0.280 29.531 29.762 0.081 0.000 1.383 24 H HN 0.319 nan 8.280 nan 0.000 0.508 25 F N 0.937 120.788 119.950 -0.166 0.000 2.075 25 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 25 F C 2.012 177.475 175.800 -0.562 0.000 1.113 25 F CA 1.659 59.424 58.000 -0.391 0.000 1.218 25 F CB -0.783 37.973 39.000 -0.406 0.000 0.984 25 F HN 0.062 nan 8.300 nan 0.000 0.472 26 Y N 0.093 120.253 120.300 -0.234 0.000 2.314 26 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 26 Y C 2.719 178.290 175.900 -0.549 0.000 1.129 26 Y CA 1.656 59.407 58.100 -0.581 0.000 1.201 26 Y CB -0.659 37.320 38.460 -0.803 0.000 0.999 26 Y HN 0.037 nan 8.280 nan 0.000 0.541 27 R N 0.000 120.426 120.500 -0.125 0.000 2.127 27 R HA -0.034 4.306 4.340 -0.000 0.000 0.217 27 R C 0.983 177.293 176.300 0.017 0.000 1.074 27 R CA 1.520 57.681 56.100 0.103 0.000 0.991 27 R CB -0.044 30.445 30.300 0.315 0.000 0.895 27 R HN 0.433 nan 8.270 nan 0.000 0.450 28 N N -1.550 117.007 118.700 -0.238 0.000 2.332 28 N HA 0.032 4.772 4.740 -0.000 0.000 0.190 28 N C 1.057 176.263 175.510 -0.506 0.000 1.117 28 N CA -0.096 52.764 53.050 -0.316 0.000 0.883 28 N CB 1.030 39.294 38.487 -0.373 0.000 1.089 28 N HN -0.096 nan 8.380 nan 0.000 0.480 29 V N 0.748 120.260 119.914 -0.671 0.000 2.391 29 V HA 0.011 4.131 4.120 -0.000 0.000 0.237 29 V C 1.848 177.532 176.094 -0.683 0.000 1.046 29 V CA 0.781 62.656 62.300 -0.709 0.000 1.053 29 V CB -0.270 30.948 31.823 -1.009 0.000 0.704 29 V HN 0.171 nan 8.190 nan 0.000 0.475 30 L N 1.643 122.326 121.223 -0.901 0.000 2.291 30 L HA 0.270 4.610 4.340 -0.000 0.000 0.214 30 L C 1.475 178.089 176.870 -0.426 0.000 1.120 30 L CA 1.780 56.198 54.840 -0.703 0.000 0.799 30 L CB -0.719 40.791 42.059 -0.916 0.000 0.925 30 L HN 0.571 nan 8.230 nan 0.000 0.446 31 G N -0.290 108.313 108.800 -0.327 0.000 2.212 31 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.255 31 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.255 31 G C -0.101 174.802 174.900 0.006 0.000 1.062 31 G CA 0.325 45.384 45.100 -0.069 0.000 0.815 31 G HN 0.249 nan 8.290 nan 0.000 0.497 32 L N -0.632 120.557 121.223 -0.057 0.000 2.456 32 L HA 0.672 5.012 4.340 -0.000 0.000 0.257 32 L C 0.892 177.915 176.870 0.254 0.000 1.162 32 L CA -0.825 54.053 54.840 0.063 0.000 0.808 32 L CB 1.604 43.628 42.059 -0.057 0.000 1.136 32 L HN 0.035 nan 8.230 nan 0.000 0.466 33 V N 1.113 121.196 119.914 0.282 0.000 2.370 33 V HA 0.263 4.382 4.120 -0.000 0.000 0.283 33 V C 0.173 176.341 176.094 0.124 0.000 1.023 33 V CA -0.859 61.551 62.300 0.183 0.000 0.857 33 V CB 1.211 33.104 31.823 0.117 0.000 0.985 33 V HN 0.692 nan 8.190 nan 0.000 0.443 34 E N 2.806 122.978 120.200 -0.046 0.000 2.344 34 E HA 0.162 4.512 4.350 -0.000 0.000 0.270 34 E C 0.685 177.114 176.600 -0.285 0.000 1.021 34 E CA 0.264 56.378 56.400 -0.477 0.000 0.887 34 E CB 1.061 30.473 29.700 -0.482 0.000 0.997 34 E HN 0.881 nan 8.360 nan 0.000 0.429 35 T N 0.555 114.908 114.554 -0.334 0.000 3.040 35 T HA 0.452 4.802 4.350 -0.000 0.000 0.266 35 T C 0.420 175.015 174.700 -0.176 0.000 1.005 35 T CA 0.070 61.984 62.100 -0.309 0.000 0.906 35 T CB 0.786 69.255 68.868 -0.665 0.000 1.082 35 T HN 0.501 nan 8.240 nan 0.000 0.531 36 G N 0.522 109.245 108.800 -0.129 0.000 2.325 36 G HA2 0.535 4.495 3.960 -0.000 0.000 0.297 36 G HA3 0.535 4.495 3.960 -0.000 0.000 0.297 36 G C -2.184 172.744 174.900 0.047 0.000 1.448 36 G CA -1.211 43.861 45.100 -0.046 0.000 0.838 36 G HN 0.334 nan 8.290 nan 0.000 0.579 37 R N 0.068 120.587 120.500 0.031 0.000 2.626 37 R HA 0.529 4.869 4.340 -0.000 0.000 0.274 37 R C -1.385 174.961 176.300 0.076 0.000 1.031 37 R CA -0.880 55.295 56.100 0.126 0.000 0.898 37 R CB 2.340 32.676 30.300 0.059 0.000 1.222 37 R HN 0.795 nan 8.270 nan 0.000 0.455 38 D N -0.776 119.721 120.400 0.163 0.000 2.442 38 D HA 0.086 4.726 4.640 -0.000 0.000 0.254 38 D C 0.257 176.593 176.300 0.060 0.000 1.069 38 D CA -0.813 53.239 54.000 0.087 0.000 1.017 38 D CB 0.609 41.495 40.800 0.144 0.000 1.172 38 D HN 0.539 nan 8.370 nan 0.000 0.561 39 D N -1.755 118.665 120.400 0.034 0.000 2.371 39 D HA -0.127 4.513 4.640 -0.000 0.000 0.234 39 D C 0.742 177.060 176.300 0.031 0.000 1.049 39 D CA 0.698 54.713 54.000 0.025 0.000 0.907 39 D CB -0.233 40.574 40.800 0.012 0.000 0.891 39 D HN 0.461 nan 8.370 nan 0.000 0.531 40 Q N -0.590 119.238 119.800 0.047 0.000 2.247 40 Q HA 0.267 4.607 4.340 -0.000 0.000 0.211 40 Q C 0.961 176.983 176.000 0.037 0.000 0.861 40 Q CA 0.139 55.966 55.803 0.040 0.000 0.949 40 Q CB 0.971 29.738 28.738 0.047 0.000 1.115 40 Q HN 0.370 nan 8.270 nan 0.000 0.507 41 G N 1.984 110.812 108.800 0.047 0.000 2.182 41 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 41 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 41 G C -0.343 174.578 174.900 0.035 0.000 1.042 41 G CA -0.129 44.995 45.100 0.041 0.000 0.775 41 G HN 0.172 nan 8.290 nan 0.000 0.501 42 R N -0.710 119.822 120.500 0.053 0.000 2.532 42 R HA 0.661 5.001 4.340 -0.000 0.000 0.295 42 R C 0.360 176.685 176.300 0.042 0.000 0.968 42 R CA -0.413 55.676 56.100 -0.020 0.000 0.916 42 R CB 2.285 32.508 30.300 -0.128 0.000 1.124 42 R HN 0.573 nan 8.270 nan 0.000 0.463 43 V N 0.003 119.903 119.914 -0.024 0.000 2.435 43 V HA 0.529 4.649 4.120 -0.000 0.000 0.290 43 V C -1.024 175.014 176.094 -0.093 0.000 1.030 43 V CA -0.889 61.428 62.300 0.028 0.000 0.881 43 V CB 0.902 32.779 31.823 0.091 0.000 0.983 43 V HN 0.533 nan 8.190 nan 0.000 0.445 44 Y N 4.306 124.472 120.300 -0.223 0.000 2.342 44 Y HA 0.811 5.360 4.550 -0.000 0.000 0.334 44 Y C -0.307 175.330 175.900 -0.439 0.000 1.067 44 Y CA -1.029 56.966 58.100 -0.175 0.000 1.128 44 Y CB 1.674 40.092 38.460 -0.071 0.000 1.200 44 Y HN 0.662 nan 8.280 nan 0.000 0.464 45 F N 1.608 121.610 119.950 0.087 0.000 2.603 45 F HA 0.668 5.195 4.527 -0.001 0.000 0.317 45 F C -0.539 175.301 175.800 0.068 0.000 1.066 45 F CA -1.275 56.761 58.000 0.060 0.000 0.941 45 F CB 2.373 41.416 39.000 0.072 0.000 1.291 45 F HN 0.318 nan 8.300 nan 0.000 0.472 46 K N -0.007 120.541 120.400 0.246 0.000 2.512 46 K HA 0.743 5.062 4.320 -0.000 0.000 0.263 46 K C -1.756 174.946 176.600 0.170 0.000 0.966 46 K CA -0.767 55.624 56.287 0.174 0.000 0.851 46 K CB 1.579 34.128 32.500 0.081 0.000 1.395 46 K HN 0.591 nan 8.250 nan 0.000 0.440 47 C N 2.558 121.937 119.300 0.132 0.000 2.605 47 C HA 0.149 4.608 4.460 -0.000 0.000 0.404 47 C C 1.986 177.002 174.990 0.044 0.000 1.284 47 C CA -0.583 58.484 59.018 0.082 0.000 2.199 47 C CB -0.393 27.365 27.740 0.029 0.000 2.647 47 C HN 1.106 nan 8.230 nan 0.000 0.604 48 W N 1.667 122.996 121.300 0.049 0.000 2.325 48 W HA -0.139 4.521 4.660 -0.000 0.000 0.299 48 W C 0.903 177.452 176.519 0.050 0.000 1.215 48 W CA 1.870 59.239 57.345 0.039 0.000 1.244 48 W CB -0.653 28.822 29.460 0.025 0.000 1.140 48 W HN 0.670 nan 8.180 nan 0.000 0.523 49 D N 0.923 120.695 120.400 -1.047 0.000 2.328 49 D HA 0.042 4.681 4.640 -0.000 0.000 0.226 49 D C 0.214 176.277 176.300 -0.395 0.000 1.066 49 D CA 0.196 53.591 54.000 -1.008 0.000 0.861 49 D CB 0.005 39.784 40.800 -1.702 0.000 0.912 49 D HN 0.248 nan 8.370 nan 0.000 0.521 50 E N -0.631 119.439 120.200 -0.216 0.000 2.322 50 E HA 0.369 4.719 4.350 -0.000 0.000 0.257 50 E C 1.003 177.593 176.600 -0.017 0.000 1.155 50 E CA -0.469 55.881 56.400 -0.083 0.000 0.936 50 E CB 1.260 30.948 29.700 -0.019 0.000 1.130 50 E HN 0.029 nan 8.360 nan 0.000 0.465 51 R N 0.142 120.653 120.500 0.019 0.000 2.316 51 R HA 0.104 4.444 4.340 -0.000 0.000 0.201 51 R C -0.331 176.015 176.300 0.076 0.000 0.888 51 R CA -0.085 56.043 56.100 0.047 0.000 1.041 51 R CB 0.413 30.739 30.300 0.044 0.000 1.115 51 R HN 0.435 nan 8.270 nan 0.000 0.559 52 D N 0.304 120.761 120.400 0.094 0.000 2.344 52 D HA -0.018 4.622 4.640 -0.000 0.000 0.244 52 D C 0.929 177.323 176.300 0.157 0.000 1.134 52 D CA 0.053 54.138 54.000 0.142 0.000 0.930 52 D CB 0.590 41.496 40.800 0.177 0.000 1.175 52 D HN 0.051 nan 8.370 nan 0.000 0.437 53 H N 0.354 119.476 119.070 0.087 0.000 2.422 53 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 53 H C -0.134 175.262 175.328 0.113 0.000 1.098 53 H CA 1.255 57.344 56.048 0.069 0.000 1.315 53 H CB 0.477 30.252 29.762 0.023 0.000 1.382 53 H HN 0.332 nan 8.280 nan 0.000 0.523 54 S N -1.621 114.208 115.700 0.216 0.000 2.550 54 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 54 S C 0.345 175.084 174.600 0.231 0.000 1.145 54 S CA -0.321 58.007 58.200 0.214 0.000 0.852 54 S CB 1.363 64.789 63.200 0.377 0.000 1.119 54 S HN 0.402 nan 8.310 nan 0.000 0.465 55 C N -0.178 119.257 119.300 0.225 0.000 4.100 55 C HA 0.585 5.045 4.460 -0.000 0.000 0.393 55 C C -0.610 174.531 174.990 0.251 0.000 1.619 55 C CA -0.354 58.791 59.018 0.212 0.000 1.976 55 C CB -1.257 26.593 27.740 0.183 0.000 2.992 55 C HN 0.859 nan 8.230 nan 0.000 0.694 56 Y N 1.282 121.630 120.300 0.081 0.000 2.362 56 Y HA 0.743 5.293 4.550 -0.000 0.000 0.326 56 Y C -1.299 174.571 175.900 -0.049 0.000 1.083 56 Y CA -1.011 57.090 58.100 0.002 0.000 1.073 56 Y CB 1.076 39.569 38.460 0.054 0.000 1.211 56 Y HN 0.203 nan 8.280 nan 0.000 0.433 57 I N 6.746 127.047 120.570 -0.448 0.000 2.465 57 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 57 I C -0.994 174.807 176.117 -0.526 0.000 1.014 57 I CA -0.449 60.561 61.300 -0.484 0.000 1.093 57 I CB 1.577 39.155 38.000 -0.703 0.000 1.267 57 I HN 0.397 nan 8.210 nan 0.000 0.431 58 I N 5.659 126.052 120.570 -0.296 0.000 2.460 58 I HA 0.553 4.722 4.170 -0.000 0.000 0.298 58 I C -0.097 175.925 176.117 -0.158 0.000 0.989 58 I CA -0.400 60.772 61.300 -0.214 0.000 1.173 58 I CB 1.430 39.417 38.000 -0.022 0.000 1.338 58 I HN 0.490 nan 8.210 nan 0.000 0.456 59 R N 4.875 125.290 120.500 -0.141 0.000 2.514 59 R HA 0.328 4.668 4.340 -0.000 0.000 0.296 59 R C -0.831 175.439 176.300 -0.050 0.000 1.012 59 R CA -0.606 55.439 56.100 -0.093 0.000 0.897 59 R CB 1.187 31.415 30.300 -0.120 0.000 1.184 59 R HN 0.687 nan 8.270 nan 0.000 0.440 60 E N 3.228 123.418 120.200 -0.016 0.000 2.366 60 E HA 0.345 4.694 4.350 -0.000 0.000 0.266 60 E C -1.202 175.392 176.600 -0.010 0.000 1.015 60 E CA 0.125 56.523 56.400 -0.003 0.000 0.906 60 E CB 0.989 30.696 29.700 0.012 0.000 0.979 60 E HN 0.652 nan 8.360 nan 0.000 0.443 61 A N 3.922 126.735 122.820 -0.013 0.000 2.552 61 A HA 0.303 4.622 4.320 -0.000 0.000 0.288 61 A C -0.451 177.126 177.584 -0.011 0.000 1.193 61 A CA -0.687 51.342 52.037 -0.013 0.000 0.713 61 A CB 1.183 20.171 19.000 -0.020 0.000 1.305 61 A HN 0.646 nan 8.150 nan 0.000 0.424 62 D N 0.438 120.833 120.400 -0.010 0.000 2.340 62 D HA 0.192 4.832 4.640 -0.000 0.000 0.220 62 D C 0.269 176.560 176.300 -0.014 0.000 1.039 62 D CA 1.662 55.656 54.000 -0.010 0.000 0.866 62 D CB 0.272 41.068 40.800 -0.008 0.000 0.913 62 D HN 0.671 nan 8.370 nan 0.000 0.523 63 T N -2.709 111.836 114.554 -0.015 0.000 2.993 63 T HA 0.734 5.084 4.350 -0.000 0.000 0.312 63 T C -0.131 174.557 174.700 -0.020 0.000 1.115 63 T CA -1.067 61.023 62.100 -0.018 0.000 1.027 63 T CB 1.856 70.716 68.868 -0.013 0.000 1.116 63 T HN -0.076 nan 8.240 nan 0.000 0.464 64 A N 1.790 124.597 122.820 -0.022 0.000 2.292 64 A HA 0.970 5.290 4.320 -0.000 0.000 0.265 64 A C 1.119 178.693 177.584 -0.017 0.000 1.133 64 A CA 0.367 52.394 52.037 -0.017 0.000 0.807 64 A CB -0.585 18.407 19.000 -0.014 0.000 1.102 64 A HN 2.541 nan 8.150 nan 0.000 0.502 65 G N -1.899 106.894 108.800 -0.012 0.000 2.343 65 G HA2 0.250 4.210 3.960 -0.000 0.000 0.562 65 G HA3 0.250 4.210 3.960 -0.000 0.000 0.562 65 G C -0.781 174.098 174.900 -0.035 0.000 1.269 65 G CA -0.236 44.856 45.100 -0.014 0.000 1.011 65 G HN 1.556 nan 8.290 nan 0.000 0.498 66 I N 0.513 121.068 120.570 -0.024 0.000 2.404 66 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 66 I C 0.371 176.461 176.117 -0.045 0.000 0.992 66 I CA -1.089 60.178 61.300 -0.054 0.000 1.149 66 I CB 1.420 39.417 38.000 -0.003 0.000 1.315 66 I HN 0.606 nan 8.210 nan 0.000 0.446 67 D N 6.762 127.077 120.400 -0.141 0.000 2.146 67 D HA 0.080 4.720 4.640 -0.000 0.000 0.209 67 D C -0.329 176.038 176.300 0.112 0.000 0.973 67 D CA 1.699 55.665 54.000 -0.056 0.000 0.860 67 D CB 0.236 40.937 40.800 -0.165 0.000 1.015 67 D HN 0.430 nan 8.370 nan 0.000 0.465 68 F N -2.079 117.882 119.950 0.018 0.000 2.713 68 F HA 0.574 5.100 4.527 -0.000 0.000 0.311 68 F C -1.710 174.170 175.800 0.133 0.000 1.141 68 F CA -1.713 56.328 58.000 0.068 0.000 0.939 68 F CB 1.171 40.193 39.000 0.036 0.000 1.325 68 F HN -0.251 nan 8.300 nan 0.000 0.453 69 F N 1.247 121.348 119.950 0.252 0.000 2.539 69 F HA 0.791 5.318 4.527 -0.000 0.000 0.328 69 F C -0.154 175.681 175.800 0.059 0.000 1.148 69 F CA -0.656 57.388 58.000 0.073 0.000 0.940 69 F CB 1.702 40.646 39.000 -0.094 0.000 1.194 69 F HN 0.927 nan 8.300 nan 0.000 0.438 70 G N 4.170 112.807 108.800 -0.272 0.000 2.441 70 G HA2 0.596 4.556 3.960 -0.000 0.000 0.334 70 G HA3 0.596 4.556 3.960 -0.000 0.000 0.334 70 G C -1.982 172.593 174.900 -0.542 0.000 1.161 70 G CA -0.458 44.485 45.100 -0.261 0.000 0.935 70 G HN 0.439 nan 8.290 nan 0.000 0.488 71 F N -0.181 119.775 119.950 0.009 0.000 2.507 71 F HA 0.461 4.988 4.527 -0.000 0.000 0.325 71 F C 0.463 176.049 175.800 -0.358 0.000 1.116 71 F CA -0.847 57.128 58.000 -0.042 0.000 0.930 71 F CB 2.723 41.831 39.000 0.181 0.000 1.146 71 F HN 0.348 nan 8.300 nan 0.000 0.447 72 K N 3.254 123.435 120.400 -0.366 0.000 2.249 72 K HA 0.627 4.946 4.320 -0.000 0.000 0.280 72 K C -0.708 175.733 176.600 -0.266 0.000 1.033 72 K CA -0.529 55.304 56.287 -0.756 0.000 0.946 72 K CB 0.955 33.093 32.500 -0.603 0.000 1.005 72 K HN 0.563 nan 8.250 nan 0.000 0.469 73 V N 2.161 121.936 119.914 -0.232 0.000 3.193 73 V HA 0.303 4.423 4.120 -0.000 0.000 0.320 73 V C 1.073 177.126 176.094 -0.068 0.000 1.112 73 V CA -0.872 61.376 62.300 -0.087 0.000 1.026 73 V CB 1.240 33.042 31.823 -0.035 0.000 1.128 73 V HN 0.894 nan 8.190 nan 0.000 0.452 74 L N 1.246 122.449 121.223 -0.034 0.000 1.970 74 L HA 0.099 4.439 4.340 -0.000 0.000 0.212 74 L C 0.686 177.551 176.870 -0.009 0.000 1.071 74 L CA 2.752 57.580 54.840 -0.019 0.000 0.751 74 L CB -0.783 41.271 42.059 -0.010 0.000 0.889 74 L HN 1.205 nan 8.230 nan 0.000 0.432 75 D N -4.792 115.607 120.400 -0.002 0.000 2.692 75 D HA 0.138 4.777 4.640 -0.000 0.000 0.303 75 D C 0.401 176.711 176.300 0.017 0.000 1.278 75 D CA -0.479 53.528 54.000 0.010 0.000 0.852 75 D CB 0.603 41.410 40.800 0.012 0.000 1.375 75 D HN -0.119 nan 8.370 nan 0.000 0.453 76 K N -0.343 120.072 120.400 0.025 0.000 2.032 76 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 76 K C 1.926 178.540 176.600 0.024 0.000 1.048 76 K CA 1.785 58.090 56.287 0.030 0.000 0.927 76 K CB -0.528 31.990 32.500 0.031 0.000 0.712 76 K HN 0.455 nan 8.250 nan 0.000 0.441 77 A N 0.395 123.226 122.820 0.018 0.000 1.908 77 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 77 A C 2.178 179.770 177.584 0.012 0.000 1.181 77 A CA 2.318 54.363 52.037 0.014 0.000 0.627 77 A CB -1.057 17.950 19.000 0.011 0.000 0.818 77 A HN 0.458 nan 8.150 nan 0.000 0.445 78 T N -0.091 114.469 114.554 0.011 0.000 2.821 78 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 78 T C 1.812 176.519 174.700 0.012 0.000 1.046 78 T CA 1.393 63.497 62.100 0.007 0.000 1.139 78 T CB -0.333 68.537 68.868 0.003 0.000 0.871 78 T HN 0.314 nan 8.240 nan 0.000 0.454 79 L N 1.650 122.885 121.223 0.021 0.000 2.017 79 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 79 L C 2.352 179.240 176.870 0.030 0.000 1.073 79 L CA 1.840 56.700 54.840 0.034 0.000 0.745 79 L CB -0.657 41.432 42.059 0.050 0.000 0.894 79 L HN 0.060 nan 8.230 nan 0.000 0.432 80 E N -0.011 120.204 120.200 0.025 0.000 2.051 80 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 80 E C 2.151 178.757 176.600 0.010 0.000 0.991 80 E CA 1.411 57.823 56.400 0.019 0.000 0.799 80 E CB -0.369 29.341 29.700 0.017 0.000 0.748 80 E HN 0.419 nan 8.360 nan 0.000 0.449 81 K N 1.055 121.459 120.400 0.006 0.000 2.020 81 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 81 K C 2.001 178.595 176.600 -0.011 0.000 1.050 81 K CA 0.967 57.254 56.287 -0.001 0.000 0.929 81 K CB -0.545 31.954 32.500 -0.001 0.000 0.714 81 K HN 0.001 nan 8.250 nan 0.000 0.443 82 L N 1.631 122.847 121.223 -0.011 0.000 2.046 82 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 82 L C 2.126 178.968 176.870 -0.046 0.000 1.077 82 L CA 2.037 56.859 54.840 -0.031 0.000 0.747 82 L CB -1.327 40.725 42.059 -0.011 0.000 0.896 82 L HN 0.430 nan 8.230 nan 0.000 0.432 83 D N -0.592 119.798 120.400 -0.016 0.000 2.104 83 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 83 D C 2.129 178.412 176.300 -0.029 0.000 0.994 83 D CA 1.440 55.431 54.000 -0.015 0.000 0.830 83 D CB 0.206 41.016 40.800 0.016 0.000 0.959 83 D HN 0.247 nan 8.370 nan 0.000 0.452 84 A N 0.491 123.301 122.820 -0.017 0.000 1.902 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 84 A C 1.976 179.547 177.584 -0.021 0.000 1.181 84 A CA 1.961 53.990 52.037 -0.013 0.000 0.623 84 A CB -0.593 18.404 19.000 -0.006 0.000 0.818 84 A HN 0.182 nan 8.150 nan 0.000 0.443 85 D N -0.016 120.365 120.400 -0.032 0.000 2.144 85 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 85 D C 1.925 178.197 176.300 -0.046 0.000 0.984 85 D CA 0.882 54.862 54.000 -0.032 0.000 0.834 85 D CB -0.357 40.414 40.800 -0.048 0.000 0.955 85 D HN 0.442 nan 8.370 nan 0.000 0.465 86 L N 0.514 121.667 121.223 -0.117 0.000 2.046 86 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 86 L C 2.503 179.336 176.870 -0.061 0.000 1.077 86 L CA 1.286 56.014 54.840 -0.187 0.000 0.747 86 L CB -0.302 41.540 42.059 -0.361 0.000 0.896 86 L HN 0.039 nan 8.230 nan 0.000 0.432 87 Q N -0.609 119.166 119.800 -0.042 0.000 2.123 87 Q HA -0.121 4.219 4.340 -0.000 0.000 0.199 87 Q C 2.362 178.366 176.000 0.006 0.000 0.966 87 Q CA 1.305 57.101 55.803 -0.012 0.000 0.845 87 Q CB -0.256 28.476 28.738 -0.009 0.000 0.907 87 Q HN 0.541 nan 8.270 nan 0.000 0.439 88 A N 0.159 122.987 122.820 0.013 0.000 2.067 88 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 88 A C 1.747 179.349 177.584 0.031 0.000 1.158 88 A CA 0.910 52.956 52.037 0.015 0.000 0.661 88 A CB -0.544 18.466 19.000 0.018 0.000 0.801 88 A HN 0.483 nan 8.150 nan 0.000 0.452 89 Y N -0.381 119.874 120.300 -0.074 0.000 2.457 89 Y HA 0.256 4.806 4.550 -0.000 0.000 0.292 89 Y C 1.637 177.500 175.900 -0.062 0.000 1.125 89 Y CA 1.095 59.150 58.100 -0.075 0.000 1.254 89 Y CB 0.156 38.549 38.460 -0.111 0.000 1.012 89 Y HN 0.427 nan 8.280 nan 0.000 0.555 90 G N -0.370 108.401 108.800 -0.049 0.000 2.227 90 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.168 90 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.168 90 G C -0.238 174.659 174.900 -0.005 0.000 1.006 90 G CA -0.035 45.013 45.100 -0.087 0.000 0.684 90 G HN 0.207 nan 8.290 nan 0.000 0.489 91 L N 2.027 123.277 121.223 0.045 0.000 2.379 91 L HA 0.652 4.991 4.340 -0.000 0.000 0.269 91 L C 1.113 177.998 176.870 0.026 0.000 1.084 91 L CA -0.283 54.581 54.840 0.041 0.000 0.802 91 L CB 1.497 43.547 42.059 -0.015 0.000 1.175 91 L HN 0.297 nan 8.230 nan 0.000 0.448 92 T N -1.690 112.899 114.554 0.058 0.000 2.799 92 T HA 0.461 4.811 4.350 -0.000 0.000 0.286 92 T C -0.079 174.676 174.700 0.093 0.000 0.973 92 T CA -0.608 61.528 62.100 0.059 0.000 1.035 92 T CB 1.272 70.176 68.868 0.060 0.000 0.932 92 T HN 0.500 nan 8.240 nan 0.000 0.469 93 T N 2.794 117.392 114.554 0.073 0.000 2.885 93 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 93 T C -0.285 174.464 174.700 0.082 0.000 1.019 93 T CA -0.563 61.599 62.100 0.102 0.000 1.010 93 T CB 1.732 70.641 68.868 0.069 0.000 1.022 93 T HN 0.786 nan 8.240 nan 0.000 0.466 94 T N 2.311 116.920 114.554 0.091 0.000 2.863 94 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 94 T C -0.539 174.190 174.700 0.050 0.000 1.009 94 T CA -0.762 61.371 62.100 0.056 0.000 0.989 94 T CB 1.543 70.436 68.868 0.040 0.000 1.004 94 T HN 0.271 nan 8.240 nan 0.000 0.455 95 R N 2.642 123.162 120.500 0.033 0.000 2.246 95 R HA 0.528 4.867 4.340 -0.000 0.000 0.332 95 R C -0.976 175.331 176.300 0.011 0.000 0.974 95 R CA -0.664 55.453 56.100 0.030 0.000 0.837 95 R CB -0.156 30.162 30.300 0.030 0.000 1.145 95 R HN 0.597 nan 8.270 nan 0.000 0.467 96 I N 7.480 128.049 120.570 -0.000 0.000 2.325 96 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 96 I C -1.640 174.473 176.117 -0.006 0.000 1.019 96 I CA -2.160 59.127 61.300 -0.021 0.000 1.302 96 I CB 1.468 39.429 38.000 -0.066 0.000 1.401 96 I HN 0.465 nan 8.210 nan 0.000 0.485 97 P HA 0.039 nan 4.420 nan 0.000 0.271 97 P C -0.515 176.783 177.300 -0.003 0.000 1.233 97 P CA -0.374 62.727 63.100 0.001 0.000 0.789 97 P CB 0.668 32.367 31.700 -0.002 0.000 0.951 98 A N 0.714 123.535 122.820 0.002 0.000 2.488 98 A HA 0.457 4.777 4.320 -0.000 0.000 0.249 98 A C 1.447 179.021 177.584 -0.018 0.000 1.083 98 A CA 0.662 52.697 52.037 -0.003 0.000 0.768 98 A CB -1.331 17.671 19.000 0.003 0.000 1.017 98 A HN 0.879 nan 8.150 nan 0.000 0.496 99 G N 0.877 109.659 108.800 -0.031 0.000 2.217 99 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 99 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 99 G C 1.028 175.910 174.900 -0.031 0.000 0.990 99 G CA 0.696 45.770 45.100 -0.043 0.000 0.627 99 G HN 0.793 nan 8.290 nan 0.000 0.522 100 E N 0.062 120.251 120.200 -0.018 0.000 2.160 100 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 100 E C 1.134 177.745 176.600 0.019 0.000 0.991 100 E CA 0.811 57.208 56.400 -0.005 0.000 0.810 100 E CB -0.083 29.608 29.700 -0.016 0.000 0.742 100 E HN 0.615 nan 8.360 nan 0.000 0.466 101 M N 1.007 120.615 119.600 0.013 0.000 2.364 101 M HA 0.276 4.756 4.480 -0.000 0.000 0.334 101 M C -0.346 175.939 176.300 -0.025 0.000 1.107 101 M CA -0.712 54.637 55.300 0.081 0.000 0.988 101 M CB 2.073 34.711 32.600 0.064 0.000 1.673 101 M HN -0.143 nan 8.290 nan 0.000 0.441 102 L N 3.856 124.996 121.223 -0.139 0.000 2.543 102 L HA -0.064 4.276 4.340 -0.000 0.000 0.285 102 L C 0.868 177.472 176.870 -0.443 0.000 1.236 102 L CA 0.137 54.723 54.840 -0.424 0.000 0.871 102 L CB 0.037 41.579 42.059 -0.861 0.000 1.121 102 L HN 0.764 nan 8.230 nan 0.000 0.501 103 E N 0.069 120.016 120.200 -0.421 0.000 2.604 103 E HA -0.202 4.148 4.350 -0.000 0.000 0.255 103 E C -0.174 176.314 176.600 -0.186 0.000 1.164 103 E CA 1.107 57.283 56.400 -0.374 0.000 0.737 103 E CB -1.714 27.549 29.700 -0.727 0.000 1.317 103 E HN 0.769 nan 8.360 nan 0.000 0.417 104 T N -0.710 113.768 114.554 -0.126 0.000 2.887 104 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 104 T C 0.656 175.338 174.700 -0.030 0.000 1.021 104 T CA -0.215 61.842 62.100 -0.070 0.000 1.000 104 T CB 2.251 71.058 68.868 -0.101 0.000 1.034 104 T HN 0.193 nan 8.240 nan 0.000 0.467 105 G N 0.680 109.494 108.800 0.023 0.000 2.543 105 G HA2 0.519 4.478 3.960 -0.000 0.000 0.290 105 G HA3 0.519 4.478 3.960 -0.000 0.000 0.290 105 G C -0.180 174.751 174.900 0.052 0.000 1.310 105 G CA -0.856 44.273 45.100 0.048 0.000 1.025 105 G HN 0.872 nan 8.290 nan 0.000 0.502 106 E N -0.872 119.363 120.200 0.058 0.000 2.436 106 E HA 0.296 4.646 4.350 -0.000 0.000 0.262 106 E C -0.424 176.234 176.600 0.096 0.000 1.063 106 E CA 0.249 56.682 56.400 0.055 0.000 0.944 106 E CB 0.613 30.342 29.700 0.048 0.000 0.950 106 E HN 0.362 nan 8.360 nan 0.000 0.444 107 R N 1.226 121.771 120.500 0.074 0.000 2.744 107 R HA 0.456 4.796 4.340 -0.000 0.000 0.279 107 R C -1.340 175.014 176.300 0.089 0.000 0.977 107 R CA -1.041 55.126 56.100 0.112 0.000 0.906 107 R CB 2.355 32.698 30.300 0.072 0.000 1.197 107 R HN 0.359 nan 8.270 nan 0.000 0.463 108 V N 2.788 122.781 119.914 0.132 0.000 2.350 108 V HA 0.403 4.523 4.120 -0.000 0.000 0.276 108 V C 0.044 176.251 176.094 0.188 0.000 1.028 108 V CA -0.457 61.930 62.300 0.145 0.000 0.860 108 V CB 1.166 33.085 31.823 0.159 0.000 0.990 108 V HN 0.579 nan 8.190 nan 0.000 0.453 109 R N 4.785 125.373 120.500 0.147 0.000 2.778 109 R HA 0.828 5.168 4.340 -0.000 0.000 0.277 109 R C -1.405 175.045 176.300 0.249 0.000 0.977 109 R CA -0.448 55.717 56.100 0.109 0.000 0.950 109 R CB 1.959 32.237 30.300 -0.037 0.000 1.165 109 R HN 0.654 nan 8.270 nan 0.000 0.474 110 F N -1.090 118.896 119.950 0.060 0.000 2.741 110 F HA 0.429 4.956 4.527 -0.000 0.000 0.311 110 F C -1.552 174.305 175.800 0.096 0.000 1.149 110 F CA -1.115 56.922 58.000 0.062 0.000 0.930 110 F CB 1.295 40.322 39.000 0.045 0.000 1.312 110 F HN 0.466 nan 8.300 nan 0.000 0.450 111 E N 2.045 122.383 120.200 0.231 0.000 2.191 111 E HA 0.612 4.962 4.350 -0.000 0.000 0.274 111 E C -1.408 175.365 176.600 0.287 0.000 0.948 111 E CA -0.833 55.656 56.400 0.148 0.000 0.802 111 E CB 1.727 31.500 29.700 0.121 0.000 1.137 111 E HN 0.754 nan 8.360 nan 0.000 0.397 112 L N 4.752 126.124 121.223 0.247 0.000 2.416 112 L HA 0.291 4.630 4.340 -0.000 0.000 0.262 112 L C -1.665 175.324 176.870 0.198 0.000 1.093 112 L CA -1.899 53.110 54.840 0.283 0.000 0.801 112 L CB 0.733 42.983 42.059 0.318 0.000 1.191 112 L HN 0.540 nan 8.230 nan 0.000 0.459 113 P HA -0.137 nan 4.420 nan 0.000 0.221 113 P C 1.109 178.478 177.300 0.115 0.000 1.145 113 P CA 0.953 64.121 63.100 0.113 0.000 0.795 113 P CB 0.142 31.894 31.700 0.086 0.000 0.775 114 S N -2.275 113.526 115.700 0.168 0.000 2.603 114 S HA 0.259 4.729 4.470 -0.000 0.000 0.220 114 S C 1.677 176.345 174.600 0.114 0.000 0.967 114 S CA 0.444 58.776 58.200 0.220 0.000 0.920 114 S CB -1.118 62.324 63.200 0.403 0.000 0.773 114 S HN 0.287 nan 8.310 nan 0.000 0.529 115 G N 0.630 109.476 108.800 0.076 0.000 2.176 115 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 115 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 115 G C -0.195 174.629 174.900 -0.126 0.000 0.979 115 G CA 0.136 45.206 45.100 -0.048 0.000 0.641 115 G HN 0.712 nan 8.290 nan 0.000 0.530 116 H N -0.386 118.769 119.070 0.142 0.000 2.487 116 H HA 0.652 5.208 4.556 -0.000 0.000 0.333 116 H C 0.721 176.101 175.328 0.086 0.000 1.114 116 H CA -0.473 55.653 56.048 0.130 0.000 1.310 116 H CB 1.072 30.940 29.762 0.176 0.000 1.462 116 H HN 0.200 nan 8.280 nan 0.000 0.516 117 L N 3.992 125.327 121.223 0.186 0.000 2.290 117 L HA 0.260 4.600 4.340 -0.000 0.000 0.284 117 L C -0.456 176.453 176.870 0.065 0.000 1.078 117 L CA -0.358 54.530 54.840 0.079 0.000 0.815 117 L CB 0.471 42.611 42.059 0.136 0.000 1.162 117 L HN 0.430 nan 8.230 nan 0.000 0.435 118 I N 2.891 123.311 120.570 -0.251 0.000 2.569 118 I HA 0.453 4.623 4.170 -0.000 0.000 0.296 118 I C -0.073 175.903 176.117 -0.235 0.000 1.028 118 I CA -0.551 60.625 61.300 -0.206 0.000 1.082 118 I CB 2.050 39.814 38.000 -0.393 0.000 1.264 118 I HN 0.651 nan 8.210 nan 0.000 0.429 119 E N 4.442 124.692 120.200 0.083 0.000 2.336 119 E HA 0.693 5.042 4.350 -0.000 0.000 0.267 119 E C -1.573 175.203 176.600 0.292 0.000 0.906 119 E CA -0.954 55.531 56.400 0.142 0.000 0.781 119 E CB 3.046 32.810 29.700 0.108 0.000 1.261 119 E HN 0.114 nan 8.360 nan 0.000 0.436 120 L N 1.957 123.356 121.223 0.294 0.000 2.408 120 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 120 L C -1.251 175.787 176.870 0.279 0.000 0.986 120 L CA -0.931 54.073 54.840 0.274 0.000 0.820 120 L CB 1.054 43.257 42.059 0.241 0.000 1.303 120 L HN 0.565 nan 8.230 nan 0.000 0.411 121 Y N 0.284 120.635 120.300 0.085 0.000 2.552 121 Y HA 0.772 5.322 4.550 -0.000 0.000 0.337 121 Y C -0.173 175.764 175.900 0.062 0.000 1.094 121 Y CA -0.912 57.227 58.100 0.065 0.000 1.028 121 Y CB 1.438 39.935 38.460 0.063 0.000 1.321 121 Y HN 0.467 nan 8.280 nan 0.000 0.456 122 A N 1.048 123.947 122.820 0.132 0.000 2.288 122 A HA 0.368 4.688 4.320 -0.000 0.000 0.216 122 A C -0.033 177.623 177.584 0.120 0.000 1.199 122 A CA 0.120 52.183 52.037 0.043 0.000 0.891 122 A CB 0.034 19.063 19.000 0.048 0.000 0.923 122 A HN 0.755 nan 8.150 nan 0.000 0.500 123 E N -0.179 120.177 120.200 0.259 0.000 2.256 123 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 123 E C -1.164 175.604 176.600 0.281 0.000 0.877 123 E CA -0.525 56.008 56.400 0.220 0.000 0.757 123 E CB 2.075 31.851 29.700 0.127 0.000 1.183 123 E HN 0.248 nan 8.360 nan 0.000 0.418 124 K N 1.906 122.444 120.400 0.231 0.000 2.561 124 K HA 0.222 4.542 4.320 -0.000 0.000 0.254 124 K C -1.163 175.515 176.600 0.130 0.000 0.942 124 K CA -0.467 55.928 56.287 0.180 0.000 0.818 124 K CB 1.759 34.435 32.500 0.293 0.000 1.306 124 K HN 0.422 nan 8.250 nan 0.000 0.435 125 T N 2.427 117.020 114.554 0.066 0.000 2.905 125 T HA -0.069 4.281 4.350 -0.000 0.000 0.299 125 T C 0.112 174.877 174.700 0.108 0.000 1.024 125 T CA 0.096 62.231 62.100 0.057 0.000 1.151 125 T CB -0.073 68.791 68.868 -0.006 0.000 0.987 125 T HN 0.583 nan 8.240 nan 0.000 0.535 126 C N 5.460 124.814 119.300 0.089 0.000 2.325 126 C HA 0.541 5.001 4.460 -0.000 0.000 0.347 126 C C 1.595 176.636 174.990 0.086 0.000 1.263 126 C CA -0.388 58.685 59.018 0.091 0.000 1.806 126 C CB -1.275 26.508 27.740 0.071 0.000 2.405 126 C HN 0.853 nan 8.230 nan 0.000 0.537 127 V N 4.302 124.274 119.914 0.096 0.000 3.645 127 V HA 0.621 4.740 4.120 -0.000 0.000 0.275 127 V C 1.034 177.171 176.094 0.071 0.000 1.356 127 V CA 0.847 63.198 62.300 0.086 0.000 1.051 127 V CB -0.979 30.905 31.823 0.103 0.000 0.828 127 V HN 2.017 nan 8.190 nan 0.000 0.441 128 G N 2.445 111.288 108.800 0.071 0.000 2.756 128 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.678 128 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.678 128 G C 0.007 174.959 174.900 0.085 0.000 1.349 128 G CA 0.064 45.206 45.100 0.071 0.000 0.847 128 G HN 1.121 nan 8.290 nan 0.000 0.548 129 N N 0.114 118.878 118.700 0.106 0.000 2.251 129 N HA 0.384 5.124 4.740 -0.000 0.000 0.217 129 N C 1.603 177.244 175.510 0.218 0.000 1.124 129 N CA 0.471 53.623 53.050 0.171 0.000 0.843 129 N CB 0.701 39.291 38.487 0.173 0.000 1.024 129 N HN 2.265 nan 8.380 nan 0.000 0.501 130 G N 0.890 109.775 108.800 0.143 0.000 2.267 130 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.257 130 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.257 130 G C 0.063 175.029 174.900 0.109 0.000 0.998 130 G CA 0.269 45.439 45.100 0.117 0.000 0.620 130 G HN 0.362 nan 8.290 nan 0.000 0.529 131 I N 2.175 122.828 120.570 0.138 0.000 2.499 131 I HA 0.434 4.604 4.170 -0.000 0.000 0.296 131 I C 1.337 177.504 176.117 0.084 0.000 0.992 131 I CA -0.256 61.114 61.300 0.116 0.000 1.297 131 I CB 1.618 39.716 38.000 0.163 0.000 1.410 131 I HN 0.349 nan 8.210 nan 0.000 0.507 132 S N 2.861 118.597 115.700 0.060 0.000 2.579 132 S HA 0.096 4.566 4.470 -0.000 0.000 0.275 132 S C 0.506 175.134 174.600 0.048 0.000 1.345 132 S CA -0.519 57.709 58.200 0.046 0.000 1.031 132 S CB 0.826 64.044 63.200 0.031 0.000 0.892 132 S HN 0.659 nan 8.310 nan 0.000 0.529 133 E N 0.083 120.307 120.200 0.041 0.000 2.502 133 E HA 0.133 4.483 4.350 -0.000 0.000 0.194 133 E C -0.578 176.041 176.600 0.031 0.000 1.062 133 E CA 0.123 56.547 56.400 0.039 0.000 0.867 133 E CB 0.175 29.896 29.700 0.035 0.000 0.888 133 E HN 0.430 nan 8.360 nan 0.000 0.510 134 V N 2.267 122.198 119.914 0.027 0.000 2.483 134 V HA 0.125 4.245 4.120 -0.000 0.000 0.297 134 V C -0.416 175.689 176.094 0.018 0.000 1.027 134 V CA -1.222 61.091 62.300 0.021 0.000 0.855 134 V CB 1.461 33.294 31.823 0.016 0.000 0.995 134 V HN 0.196 nan 8.190 nan 0.000 0.424 135 N N 2.858 121.568 118.700 0.016 0.000 2.688 135 N HA -0.117 4.623 4.740 -0.000 0.000 0.258 135 N C -2.008 173.509 175.510 0.011 0.000 1.016 135 N CA 0.504 53.560 53.050 0.011 0.000 0.747 135 N CB -0.908 37.581 38.487 0.003 0.000 0.895 135 N HN 0.638 nan 8.380 nan 0.000 0.543 136 P HA 0.163 nan 4.420 nan 0.000 0.265 136 P C 0.197 177.507 177.300 0.017 0.000 1.222 136 P CA 0.012 63.133 63.100 0.035 0.000 0.767 136 P CB 0.459 32.195 31.700 0.061 0.000 0.801 137 A N 6.777 129.594 122.820 -0.006 0.000 2.547 137 A HA 0.076 4.396 4.320 -0.000 0.000 0.233 137 A C -0.737 176.807 177.584 -0.066 0.000 1.067 137 A CA -0.610 51.389 52.037 -0.062 0.000 0.763 137 A CB -1.224 17.722 19.000 -0.091 0.000 1.007 137 A HN 0.413 nan 8.150 nan 0.000 0.506 138 P HA -0.131 nan 4.420 nan 0.000 0.216 138 P C 0.246 177.547 177.300 0.002 0.000 1.167 138 P CA 2.268 65.264 63.100 -0.172 0.000 0.933 138 P CB -0.011 31.410 31.700 -0.464 0.000 0.793 139 W N -2.998 118.318 121.300 0.027 0.000 3.057 139 W HA 0.367 5.027 4.660 -0.001 0.000 0.328 139 W C -1.313 175.148 176.519 -0.096 0.000 1.232 139 W CA -0.912 56.425 57.345 -0.013 0.000 1.187 139 W CB 0.060 29.500 29.460 -0.033 0.000 1.417 139 W HN -0.085 nan 8.180 nan 0.000 0.569 140 N N 0.189 119.068 118.700 0.298 0.000 2.725 140 N HA 0.577 5.317 4.740 -0.000 0.000 0.312 140 N C 0.747 176.370 175.510 0.188 0.000 1.295 140 N CA -0.058 53.099 53.050 0.179 0.000 0.914 140 N CB 0.303 38.805 38.487 0.025 0.000 1.177 140 N HN 0.483 nan 8.380 nan 0.000 0.601 141 A N -0.986 121.870 122.820 0.061 0.000 2.015 141 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 141 A C 1.856 179.337 177.584 -0.171 0.000 1.163 141 A CA 1.086 53.118 52.037 -0.008 0.000 0.646 141 A CB -0.991 18.014 19.000 0.009 0.000 0.806 141 A HN 0.722 nan 8.150 nan 0.000 0.448 142 Q N -0.553 119.092 119.800 -0.259 0.000 2.197 142 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 142 Q C 2.165 177.768 176.000 -0.662 0.000 0.984 142 Q CA 1.297 56.880 55.803 -0.367 0.000 0.869 142 Q CB -0.250 28.275 28.738 -0.355 0.000 0.906 142 Q HN 0.519 nan 8.270 nan 0.000 0.426 143 R N 0.836 120.756 120.500 -0.967 0.000 2.154 143 R HA -0.170 4.170 4.340 -0.000 0.000 0.248 143 R C 0.806 176.771 176.300 -0.559 0.000 1.155 143 R CA 1.317 56.809 56.100 -1.013 0.000 0.979 143 R CB 0.002 29.695 30.300 -1.013 0.000 0.869 143 R HN 0.450 nan 8.270 nan 0.000 0.452 144 E N -1.023 118.918 120.200 -0.430 0.000 2.558 144 E HA 0.003 4.353 4.350 -0.000 0.000 0.205 144 E C -0.604 175.883 176.600 -0.189 0.000 1.006 144 E CA -0.156 56.067 56.400 -0.295 0.000 0.961 144 E CB 0.354 29.878 29.700 -0.294 0.000 1.044 144 E HN 0.243 nan 8.360 nan 0.000 0.465 145 H N 0.935 119.865 119.070 -0.232 0.000 2.911 145 H HA 0.314 4.870 4.556 -0.000 0.000 0.273 145 H C 0.803 176.031 175.328 -0.168 0.000 1.157 145 H CA 0.877 56.823 56.048 -0.170 0.000 1.402 145 H CB -0.250 29.426 29.762 -0.144 0.000 1.463 145 H HN 0.307 nan 8.280 nan 0.000 0.475 146 G N 3.798 112.318 108.800 -0.466 0.000 2.645 146 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.246 146 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.246 146 G C 1.174 175.929 174.900 -0.242 0.000 1.322 146 G CA 0.013 44.885 45.100 -0.380 0.000 0.898 146 G HN 0.641 nan 8.290 nan 0.000 0.573 147 I N 1.275 121.706 120.570 -0.232 0.000 2.208 147 I HA 0.046 4.216 4.170 -0.000 0.000 0.245 147 I C 2.291 178.353 176.117 -0.092 0.000 1.097 147 I CA 1.924 63.128 61.300 -0.160 0.000 1.363 147 I CB -0.734 37.169 38.000 -0.162 0.000 1.051 147 I HN 2.176 nan 8.210 nan 0.000 0.413 148 A N 0.545 123.325 122.820 -0.067 0.000 2.360 148 A HA -0.126 4.194 4.320 -0.000 0.000 0.289 148 A C -1.969 175.735 177.584 0.200 0.000 1.437 148 A CA -0.130 51.966 52.037 0.097 0.000 0.734 148 A CB -2.096 16.933 19.000 0.048 0.000 1.145 148 A HN 0.311 nan 8.150 nan 0.000 0.374 149 P HA 0.396 nan 4.420 nan 0.000 0.272 149 P C 0.796 178.127 177.300 0.051 0.000 1.240 149 P CA -0.338 62.821 63.100 0.099 0.000 0.791 149 P CB 0.611 32.382 31.700 0.118 0.000 0.978 150 I N -0.522 120.034 120.570 -0.023 0.000 2.480 150 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 150 I C 1.237 177.258 176.117 -0.161 0.000 1.124 150 I CA 1.499 62.667 61.300 -0.219 0.000 1.444 150 I CB -0.432 37.469 38.000 -0.164 0.000 1.098 150 I HN 0.510 nan 8.210 nan 0.000 0.428 151 Q N -0.343 119.456 119.800 -0.001 0.000 2.578 151 Q HA 0.407 4.747 4.340 -0.000 0.000 0.284 151 Q C -1.114 174.935 176.000 0.081 0.000 0.960 151 Q CA -0.997 54.824 55.803 0.029 0.000 0.809 151 Q CB 1.554 30.284 28.738 -0.013 0.000 1.462 151 Q HN -0.032 nan 8.270 nan 0.000 0.392 152 L N 2.040 123.278 121.223 0.025 0.000 2.433 152 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 152 L C 0.079 176.908 176.870 -0.070 0.000 1.128 152 L CA 0.946 55.680 54.840 -0.177 0.000 0.875 152 L CB 0.608 42.601 42.059 -0.110 0.000 1.171 152 L HN 0.928 nan 8.230 nan 0.000 0.463 153 D N 2.673 123.028 120.400 -0.075 0.000 2.216 153 D HA 0.027 4.666 4.640 -0.000 0.000 0.208 153 D C 0.263 176.672 176.300 0.183 0.000 0.960 153 D CA 1.510 55.586 54.000 0.126 0.000 0.861 153 D CB 0.283 41.315 40.800 0.386 0.000 0.985 153 D HN 0.833 nan 8.370 nan 0.000 0.493 154 H N -2.821 116.239 119.070 -0.016 0.000 2.848 154 H HA 0.288 4.843 4.556 -0.000 0.000 0.257 154 H C -1.241 173.973 175.328 -0.190 0.000 1.477 154 H CA -0.605 55.397 56.048 -0.077 0.000 1.143 154 H CB 0.067 29.641 29.762 -0.313 0.000 1.820 154 H HN 0.203 nan 8.280 nan 0.000 0.594 155 C N 0.678 119.788 119.300 -0.317 0.000 3.239 155 C HA 0.792 5.252 4.460 -0.000 0.000 0.317 155 C C -1.159 173.475 174.990 -0.594 0.000 1.310 155 C CA -0.906 57.763 59.018 -0.582 0.000 1.371 155 C CB 1.335 28.558 27.740 -0.861 0.000 1.714 155 C HN 0.851 nan 8.230 nan 0.000 0.473 156 L N 2.435 123.210 121.223 -0.747 0.000 2.349 156 L HA 0.729 5.069 4.340 -0.000 0.000 0.278 156 L C -1.543 175.020 176.870 -0.512 0.000 0.996 156 L CA -0.523 53.942 54.840 -0.625 0.000 0.825 156 L CB 1.443 43.206 42.059 -0.494 0.000 1.243 156 L HN 0.708 nan 8.230 nan 0.000 0.412 157 L N 4.913 125.737 121.223 -0.666 0.000 2.334 157 L HA 0.486 4.826 4.340 -0.000 0.000 0.276 157 L C -0.859 175.965 176.870 -0.078 0.000 1.014 157 L CA -0.330 54.190 54.840 -0.534 0.000 0.815 157 L CB 1.457 42.782 42.059 -1.224 0.000 1.268 157 L HN 0.320 nan 8.230 nan 0.000 0.428 158 Y N 1.153 121.413 120.300 -0.066 0.000 2.341 158 Y HA 0.774 5.323 4.550 -0.000 0.000 0.337 158 Y C 0.700 176.813 175.900 0.356 0.000 1.014 158 Y CA -0.769 57.374 58.100 0.071 0.000 1.111 158 Y CB 1.922 40.293 38.460 -0.147 0.000 1.194 158 Y HN 0.633 nan 8.280 nan 0.000 0.462 159 G N 3.958 113.019 108.800 0.435 0.000 2.356 159 G HA2 0.408 4.368 3.960 -0.000 0.000 0.294 159 G HA3 0.408 4.368 3.960 -0.000 0.000 0.294 159 G C -3.476 171.572 174.900 0.248 0.000 1.423 159 G CA -1.177 44.165 45.100 0.404 0.000 0.806 159 G HN 0.245 nan 8.290 nan 0.000 0.527 160 P HA 0.312 nan 4.420 nan 0.000 0.283 160 P C -0.428 176.920 177.300 0.079 0.000 1.278 160 P CA -0.284 62.874 63.100 0.097 0.000 0.834 160 P CB 1.106 32.844 31.700 0.063 0.000 1.150 161 N N -0.348 118.379 118.700 0.045 0.000 2.776 161 N HA -0.117 4.623 4.740 -0.000 0.000 0.249 161 N C 1.008 176.517 175.510 -0.003 0.000 1.111 161 N CA 0.271 53.338 53.050 0.027 0.000 0.711 161 N CB -1.557 36.954 38.487 0.040 0.000 1.065 161 N HN 0.391 nan 8.380 nan 0.000 0.556 162 I N 0.083 120.645 120.570 -0.014 0.000 2.335 162 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 162 I C 2.627 178.689 176.117 -0.092 0.000 1.129 162 I CA 1.644 62.895 61.300 -0.083 0.000 1.402 162 I CB -1.252 36.720 38.000 -0.047 0.000 1.069 162 I HN 0.366 nan 8.210 nan 0.000 0.424 163 A N 0.693 123.492 122.820 -0.035 0.000 1.902 163 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 163 A C 2.268 179.845 177.584 -0.012 0.000 1.181 163 A CA 1.585 53.611 52.037 -0.017 0.000 0.623 163 A CB -0.581 18.422 19.000 0.005 0.000 0.818 163 A HN 0.484 nan 8.150 nan 0.000 0.443 164 E N -0.430 119.770 120.200 -0.001 0.000 2.106 164 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 164 E C 1.961 178.562 176.600 0.002 0.000 0.984 164 E CA 1.105 57.523 56.400 0.031 0.000 0.806 164 E CB -0.235 29.495 29.700 0.050 0.000 0.750 164 E HN 0.408 nan 8.360 nan 0.000 0.458 165 V N 1.454 121.321 119.914 -0.078 0.000 2.343 165 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 165 V C 2.516 178.535 176.094 -0.124 0.000 1.051 165 V CA 1.997 64.195 62.300 -0.170 0.000 1.036 165 V CB -0.516 30.987 31.823 -0.533 0.000 0.654 165 V HN 0.298 nan 8.190 nan 0.000 0.451 166 Q N 0.119 119.830 119.800 -0.148 0.000 2.096 166 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 166 Q C 2.327 178.328 176.000 0.001 0.000 0.982 166 Q CA 1.911 57.669 55.803 -0.076 0.000 0.850 166 Q CB -0.072 28.635 28.738 -0.052 0.000 0.901 166 Q HN 0.612 nan 8.270 nan 0.000 0.422 167 K N 0.128 120.526 120.400 -0.003 0.000 2.063 167 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 167 K C 2.116 178.631 176.600 -0.141 0.000 1.048 167 K CA 1.517 57.803 56.287 -0.003 0.000 0.928 167 K CB -0.171 32.376 32.500 0.078 0.000 0.713 167 K HN 0.311 nan 8.250 nan 0.000 0.442 168 I N 0.080 120.516 120.570 -0.222 0.000 2.179 168 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 168 I C 2.030 177.895 176.117 -0.419 0.000 1.088 168 I CA 1.429 62.431 61.300 -0.497 0.000 1.357 168 I CB -0.269 37.497 38.000 -0.390 0.000 1.051 168 I HN 0.034 nan 8.210 nan 0.000 0.409 169 F N 0.967 120.748 119.950 -0.282 0.000 2.186 169 F HA -0.194 4.332 4.527 -0.000 0.000 0.299 169 F C 2.897 178.652 175.800 -0.075 0.000 1.090 169 F CA 1.914 59.737 58.000 -0.295 0.000 1.307 169 F CB -0.721 37.986 39.000 -0.490 0.000 1.019 169 F HN 0.161 nan 8.300 nan 0.000 0.489 170 T N -2.864 111.767 114.554 0.129 0.000 2.894 170 T HA -0.052 4.298 4.350 -0.000 0.000 0.258 170 T C 1.663 176.405 174.700 0.070 0.000 1.043 170 T CA 1.085 63.278 62.100 0.155 0.000 1.141 170 T CB -0.429 68.525 68.868 0.143 0.000 0.873 170 T HN 0.266 nan 8.240 nan 0.000 0.449 171 E N 0.668 120.857 120.200 -0.019 0.000 2.158 171 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 171 E C 2.162 178.700 176.600 -0.103 0.000 0.982 171 E CA 0.719 57.094 56.400 -0.042 0.000 0.823 171 E CB 0.109 29.790 29.700 -0.031 0.000 0.766 171 E HN 0.392 nan 8.360 nan 0.000 0.468 172 V N 0.482 120.264 119.914 -0.221 0.000 2.690 172 V HA -0.028 4.092 4.120 -0.000 0.000 0.240 172 V C 1.903 177.903 176.094 -0.156 0.000 1.078 172 V CA 0.595 62.749 62.300 -0.245 0.000 1.102 172 V CB -0.017 31.528 31.823 -0.465 0.000 0.800 172 V HN 0.160 nan 8.190 nan 0.000 0.479 173 L N 0.830 121.964 121.223 -0.149 0.000 2.558 173 L HA 0.369 4.709 4.340 -0.000 0.000 0.225 173 L C 1.696 178.694 176.870 0.213 0.000 1.128 173 L CA 0.954 55.791 54.840 -0.006 0.000 0.868 173 L CB -0.227 41.736 42.059 -0.160 0.000 1.006 173 L HN 0.598 nan 8.230 nan 0.000 0.454 174 G N -0.453 108.466 108.800 0.198 0.000 2.141 174 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 174 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 174 G C 0.068 175.118 174.900 0.250 0.000 0.982 174 G CA -0.376 44.827 45.100 0.172 0.000 0.662 174 G HN 0.112 nan 8.290 nan 0.000 0.527 175 F N 0.128 120.156 119.950 0.130 0.000 2.362 175 F HA 0.750 5.277 4.527 -0.000 0.000 0.311 175 F C 0.775 176.734 175.800 0.265 0.000 1.161 175 F CA -0.749 57.361 58.000 0.183 0.000 1.085 175 F CB 0.645 39.738 39.000 0.155 0.000 1.311 175 F HN 0.306 nan 8.300 nan 0.000 0.524 176 Y N -1.068 119.393 120.300 0.269 0.000 2.562 176 Y HA 0.595 5.145 4.550 -0.000 0.000 0.345 176 Y C -1.412 174.605 175.900 0.196 0.000 1.045 176 Y CA -1.622 56.591 58.100 0.188 0.000 1.028 176 Y CB 0.898 39.438 38.460 0.134 0.000 1.297 176 Y HN 0.524 nan 8.280 nan 0.000 0.463 177 L N 3.814 125.157 121.223 0.201 0.000 2.361 177 L HA 0.223 4.563 4.340 -0.000 0.000 0.278 177 L C -0.133 176.820 176.870 0.139 0.000 1.113 177 L CA -0.204 54.712 54.840 0.127 0.000 0.849 177 L CB 1.145 43.293 42.059 0.147 0.000 1.155 177 L HN 0.957 nan 8.230 nan 0.000 0.452 178 V N 4.145 124.104 119.914 0.076 0.000 2.672 178 V HA 0.173 4.293 4.120 -0.000 0.000 0.242 178 V C 0.660 176.874 176.094 0.199 0.000 1.059 178 V CA 0.808 63.198 62.300 0.150 0.000 1.081 178 V CB 0.015 31.880 31.823 0.071 0.000 0.752 178 V HN 0.760 nan 8.190 nan 0.000 0.472 179 E N -0.257 120.060 120.200 0.195 0.000 2.408 179 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 179 E C -1.091 175.674 176.600 0.275 0.000 0.935 179 E CA -0.814 55.679 56.400 0.155 0.000 0.775 179 E CB 2.968 32.643 29.700 -0.043 0.000 1.277 179 E HN 0.425 nan 8.360 nan 0.000 0.455 180 R N -1.013 119.616 120.500 0.214 0.000 2.707 180 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 180 R C -1.727 174.692 176.300 0.199 0.000 1.011 180 R CA -0.810 55.453 56.100 0.270 0.000 0.893 180 R CB 1.236 31.639 30.300 0.172 0.000 1.233 180 R HN 0.184 nan 8.270 nan 0.000 0.464 181 V N 3.534 123.569 119.914 0.201 0.000 2.378 181 V HA 0.311 4.431 4.120 -0.000 0.000 0.288 181 V C -0.426 175.732 176.094 0.105 0.000 1.016 181 V CA -0.896 61.426 62.300 0.036 0.000 0.840 181 V CB 1.233 32.909 31.823 -0.245 0.000 0.994 181 V HN 0.535 nan 8.190 nan 0.000 0.431 182 L N 4.486 125.776 121.223 0.112 0.000 2.467 182 L HA 0.338 4.678 4.340 -0.000 0.000 0.270 182 L C 0.977 177.967 176.870 0.199 0.000 1.205 182 L CA 0.864 55.779 54.840 0.125 0.000 0.828 182 L CB 0.939 43.053 42.059 0.093 0.000 1.101 182 L HN 0.842 nan 8.230 nan 0.000 0.479 183 S N 1.495 117.260 115.700 0.107 0.000 2.669 183 S HA 0.617 5.086 4.470 -0.000 0.000 0.270 183 S C -2.557 171.986 174.600 -0.094 0.000 1.225 183 S CA -1.453 56.740 58.200 -0.012 0.000 0.991 183 S CB 0.767 63.936 63.200 -0.052 0.000 0.987 183 S HN 0.412 nan 8.310 nan 0.000 0.552 184 P HA 0.138 nan 4.420 nan 0.000 0.264 184 P C -0.327 176.919 177.300 -0.090 0.000 1.229 184 P CA 0.309 63.298 63.100 -0.185 0.000 0.780 184 P CB -0.121 31.395 31.700 -0.306 0.000 0.808 185 D N 3.553 123.937 120.400 -0.028 0.000 2.956 185 D HA -0.199 4.441 4.640 -0.000 0.000 0.206 185 D C 0.743 177.027 176.300 -0.026 0.000 1.269 185 D CA 1.263 55.254 54.000 -0.016 0.000 0.694 185 D CB -0.762 40.033 40.800 -0.008 0.000 0.910 185 D HN 0.606 nan 8.370 nan 0.000 0.389 186 G N 1.084 109.868 108.800 -0.026 0.000 2.989 186 G HA2 0.029 3.989 3.960 -0.000 0.000 0.221 186 G HA3 0.029 3.989 3.960 -0.000 0.000 0.221 186 G C 0.485 175.380 174.900 -0.009 0.000 1.050 186 G CA 0.436 45.521 45.100 -0.025 0.000 0.913 186 G HN 0.377 nan 8.290 nan 0.000 0.587 187 D N 0.681 121.081 120.400 -0.000 0.000 2.772 187 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 187 D C 0.262 176.571 176.300 0.014 0.000 1.143 187 D CA 1.215 55.221 54.000 0.010 0.000 0.700 187 D CB -1.414 39.390 40.800 0.007 0.000 1.076 187 D HN 0.668 nan 8.370 nan 0.000 0.430 188 S N -0.499 115.211 115.700 0.016 0.000 2.736 188 S HA 0.449 4.919 4.470 -0.000 0.000 0.285 188 S C -0.686 173.936 174.600 0.037 0.000 1.163 188 S CA -1.143 57.070 58.200 0.021 0.000 1.025 188 S CB 1.871 65.078 63.200 0.011 0.000 1.030 188 S HN -0.024 nan 8.310 nan 0.000 0.486 189 D N 3.781 124.210 120.400 0.049 0.000 2.493 189 D HA 0.042 4.682 4.640 -0.000 0.000 0.240 189 D C 0.991 177.341 176.300 0.084 0.000 1.142 189 D CA -0.096 53.949 54.000 0.076 0.000 0.872 189 D CB 0.527 41.374 40.800 0.079 0.000 1.173 189 D HN 0.450 nan 8.370 nan 0.000 0.467 190 M N 1.048 120.731 119.600 0.139 0.000 2.506 190 M HA 0.098 4.578 4.480 -0.000 0.000 0.260 190 M C 0.794 177.177 176.300 0.138 0.000 1.104 190 M CA 0.665 56.077 55.300 0.186 0.000 1.112 190 M CB -0.034 32.808 32.600 0.402 0.000 1.401 190 M HN 0.454 nan 8.290 nan 0.000 0.473 191 G N 0.904 109.777 108.800 0.120 0.000 2.759 191 G HA2 0.619 4.579 3.960 -0.000 0.000 0.297 191 G HA3 0.619 4.579 3.960 -0.000 0.000 0.297 191 G C -1.377 173.540 174.900 0.029 0.000 1.434 191 G CA -0.646 44.451 45.100 -0.005 0.000 0.980 191 G HN 0.272 nan 8.290 nan 0.000 0.531 192 I N -2.392 118.018 120.570 -0.266 0.000 2.582 192 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 192 I C -1.258 174.660 176.117 -0.330 0.000 1.066 192 I CA -1.353 59.908 61.300 -0.065 0.000 1.053 192 I CB 2.595 40.576 38.000 -0.033 0.000 1.241 192 I HN 0.455 nan 8.210 nan 0.000 0.421 193 W N 6.753 127.995 121.300 -0.097 0.000 2.318 193 W HA 0.579 5.239 4.660 -0.000 0.000 0.315 193 W C -1.263 175.208 176.519 -0.080 0.000 1.033 193 W CA -0.618 56.630 57.345 -0.161 0.000 1.275 193 W CB 1.995 31.258 29.460 -0.328 0.000 1.250 193 W HN 0.332 nan 8.180 nan 0.000 0.421 194 L N 2.972 124.232 121.223 0.062 0.000 2.317 194 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 194 L C 0.367 177.326 176.870 0.148 0.000 1.024 194 L CA -0.460 54.424 54.840 0.074 0.000 0.810 194 L CB 1.776 43.841 42.059 0.010 0.000 1.240 194 L HN 0.162 nan 8.230 nan 0.000 0.427 195 S N 0.637 116.287 115.700 -0.082 0.000 2.536 195 S HA 0.467 4.937 4.470 -0.000 0.000 0.298 195 S C 0.105 174.493 174.600 -0.354 0.000 1.083 195 S CA -0.731 57.330 58.200 -0.231 0.000 0.995 195 S CB 1.420 64.334 63.200 -0.477 0.000 1.058 195 S HN 0.801 nan 8.310 nan 0.000 0.488 196 C N 2.245 121.214 119.300 -0.551 0.000 2.976 196 C HA 0.728 5.188 4.460 -0.000 0.000 0.274 196 C C 0.779 175.616 174.990 -0.255 0.000 1.487 196 C CA 0.148 58.723 59.018 -0.738 0.000 1.789 196 C CB -2.093 24.609 27.740 -1.731 0.000 2.771 196 C HN 0.754 nan 8.230 nan 0.000 0.551 197 S N -0.078 115.583 115.700 -0.066 0.000 4.078 197 S HA 0.397 4.867 4.470 -0.000 0.000 0.290 197 S C 0.080 174.708 174.600 0.048 0.000 1.069 197 S CA 0.246 58.423 58.200 -0.038 0.000 1.246 197 S CB -0.078 63.022 63.200 -0.166 0.000 1.659 197 S HN 0.664 nan 8.310 nan 0.000 0.624 198 H N 0.468 119.478 119.070 -0.100 0.000 2.510 198 H HA 0.534 5.089 4.556 -0.000 0.000 0.266 198 H C -0.626 174.623 175.328 -0.133 0.000 1.146 198 H CA -0.645 55.249 56.048 -0.257 0.000 0.993 198 H CB -0.102 29.199 29.762 -0.768 0.000 1.727 198 H HN 0.292 nan 8.280 nan 0.000 0.590 199 K N 0.760 121.071 120.400 -0.148 0.000 2.087 199 K HA 0.223 4.543 4.320 -0.000 0.000 0.255 199 K C 1.060 177.614 176.600 -0.077 0.000 0.988 199 K CA -0.596 55.633 56.287 -0.097 0.000 0.915 199 K CB 2.862 35.314 32.500 -0.080 0.000 1.043 199 K HN -0.130 nan 8.250 nan 0.000 0.457 200 V N 1.359 121.210 119.914 -0.105 0.000 2.453 200 V HA -0.200 3.919 4.120 -0.000 0.000 0.252 200 V C 0.658 176.801 176.094 0.082 0.000 1.068 200 V CA 1.519 63.725 62.300 -0.158 0.000 1.070 200 V CB -1.164 30.519 31.823 -0.234 0.000 0.664 200 V HN 0.868 nan 8.190 nan 0.000 0.461 201 H N -2.798 116.205 119.070 -0.112 0.000 3.114 201 H HA 0.236 4.791 4.556 -0.000 0.000 0.325 201 H C -0.863 174.452 175.328 -0.022 0.000 1.206 201 H CA -0.706 55.296 56.048 -0.077 0.000 1.316 201 H CB 0.508 30.249 29.762 -0.035 0.000 1.981 201 H HN 0.058 nan 8.280 nan 0.000 0.527 202 D N 1.862 122.301 120.400 0.065 0.000 2.389 202 D HA 0.256 4.896 4.640 -0.000 0.000 0.206 202 D C 0.536 176.996 176.300 0.266 0.000 1.055 202 D CA 0.506 54.624 54.000 0.198 0.000 0.856 202 D CB 1.693 42.699 40.800 0.343 0.000 0.957 202 D HN 0.434 nan 8.370 nan 0.000 0.509 203 I N -0.156 120.485 120.570 0.119 0.000 2.842 203 I HA 0.453 4.623 4.170 -0.000 0.000 0.296 203 I C -2.174 173.814 176.117 -0.215 0.000 1.538 203 I CA -0.608 60.630 61.300 -0.103 0.000 0.994 203 I CB 2.126 40.077 38.000 -0.082 0.000 1.372 203 I HN -0.163 nan 8.210 nan 0.000 0.478 204 A N 4.688 127.189 122.820 -0.532 0.000 2.572 204 A HA 0.884 5.203 4.320 -0.000 0.000 0.295 204 A C -2.100 174.940 177.584 -0.907 0.000 1.072 204 A CA -0.312 51.314 52.037 -0.685 0.000 0.691 204 A CB 1.402 19.803 19.000 -0.997 0.000 1.291 204 A HN 0.469 nan 8.150 nan 0.000 0.404 205 F N 0.176 119.732 119.950 -0.656 0.000 2.565 205 F HA 0.665 5.192 4.527 -0.000 0.000 0.313 205 F C -0.186 175.319 175.800 -0.492 0.000 1.091 205 F CA -0.725 56.984 58.000 -0.485 0.000 0.915 205 F CB 2.624 41.406 39.000 -0.363 0.000 1.208 205 F HN 0.355 nan 8.300 nan 0.000 0.453 206 V N 1.225 120.984 119.914 -0.259 0.000 2.656 206 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 206 V C -0.509 175.430 176.094 -0.258 0.000 1.051 206 V CA -1.018 61.068 62.300 -0.357 0.000 0.893 206 V CB 1.838 33.234 31.823 -0.711 0.000 0.999 206 V HN 0.663 nan 8.190 nan 0.000 0.426 207 E N 3.102 123.244 120.200 -0.096 0.000 2.415 207 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 207 E C -1.502 175.138 176.600 0.066 0.000 0.995 207 E CA 0.651 57.057 56.400 0.010 0.000 0.915 207 E CB 0.286 30.010 29.700 0.041 0.000 0.951 207 E HN 0.527 nan 8.360 nan 0.000 0.449 208 Y N 4.423 124.702 120.300 -0.035 0.000 2.480 208 Y HA 0.267 4.817 4.550 -0.000 0.000 0.329 208 Y C -2.291 173.650 175.900 0.069 0.000 1.127 208 Y CA -2.063 56.053 58.100 0.027 0.000 1.037 208 Y CB 2.028 40.551 38.460 0.105 0.000 1.320 208 Y HN 0.466 nan 8.280 nan 0.000 0.446 209 P HA -0.147 nan 4.420 nan 0.000 0.214 209 P C -0.434 176.797 177.300 -0.115 0.000 1.163 209 P CA 1.492 64.438 63.100 -0.257 0.000 0.889 209 P CB 0.297 31.777 31.700 -0.366 0.000 0.790 210 E N -0.076 120.057 120.200 -0.112 0.000 2.398 210 E HA 0.089 4.438 4.350 -0.000 0.000 0.263 210 E C 0.008 176.734 176.600 0.211 0.000 1.046 210 E CA 0.396 56.876 56.400 0.133 0.000 0.908 210 E CB 0.198 30.085 29.700 0.313 0.000 0.963 210 E HN 0.030 nan 8.360 nan 0.000 0.431 211 K N 0.899 121.361 120.400 0.105 0.000 2.098 211 K HA 0.456 4.776 4.320 -0.000 0.000 0.258 211 K C 0.506 177.061 176.600 -0.076 0.000 0.973 211 K CA -0.057 56.251 56.287 0.035 0.000 0.898 211 K CB 1.409 33.911 32.500 0.003 0.000 1.057 211 K HN 0.712 nan 8.250 nan 0.000 0.447 212 G N 1.713 110.272 108.800 -0.402 0.000 2.203 212 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.263 212 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.263 212 G C -0.186 174.587 174.900 -0.212 0.000 1.012 212 G CA 0.293 44.976 45.100 -0.695 0.000 0.749 212 G HN 0.337 nan 8.290 nan 0.000 0.512 213 K N -0.095 120.366 120.400 0.102 0.000 2.144 213 K HA 0.505 4.824 4.320 -0.000 0.000 0.270 213 K C 0.214 176.958 176.600 0.240 0.000 1.005 213 K CA -0.822 55.571 56.287 0.177 0.000 0.932 213 K CB 1.826 34.414 32.500 0.147 0.000 1.021 213 K HN 0.228 nan 8.250 nan 0.000 0.462 214 L N 3.598 124.849 121.223 0.047 0.000 2.287 214 L HA 0.199 4.539 4.340 -0.000 0.000 0.287 214 L C 0.713 177.486 176.870 -0.161 0.000 1.022 214 L CA -0.063 54.752 54.840 -0.041 0.000 0.814 214 L CB 1.057 43.101 42.059 -0.026 0.000 1.217 214 L HN 0.763 nan 8.230 nan 0.000 0.420 215 H N 5.369 124.247 119.070 -0.321 0.000 2.370 215 H HA 0.178 4.733 4.556 -0.000 0.000 0.304 215 H C -0.168 175.049 175.328 -0.185 0.000 1.055 215 H CA 1.454 57.260 56.048 -0.405 0.000 1.373 215 H CB 0.371 29.869 29.762 -0.440 0.000 1.423 215 H HN 0.765 nan 8.280 nan 0.000 0.533 216 H N -2.980 115.984 119.070 -0.176 0.000 2.984 216 H HA 0.215 4.771 4.556 -0.000 0.000 0.298 216 H C -1.581 173.697 175.328 -0.083 0.000 1.378 216 H CA -0.819 55.135 56.048 -0.158 0.000 1.241 216 H CB -0.095 29.496 29.762 -0.285 0.000 1.894 216 H HN 0.176 nan 8.280 nan 0.000 0.511 217 C N 1.461 120.828 119.300 0.113 0.000 2.376 217 C HA 0.650 5.110 4.460 -0.000 0.000 0.335 217 C C 0.659 175.680 174.990 0.052 0.000 1.229 217 C CA -0.202 58.819 59.018 0.005 0.000 1.867 217 C CB 1.200 29.060 27.740 0.201 0.000 2.319 217 C HN 0.678 nan 8.230 nan 0.000 0.515 218 S N 1.482 117.009 115.700 -0.288 0.000 2.537 218 S HA 0.857 5.327 4.470 -0.000 0.000 0.301 218 S C -1.324 173.043 174.600 -0.389 0.000 1.092 218 S CA -0.356 57.724 58.200 -0.199 0.000 1.048 218 S CB 0.491 63.344 63.200 -0.578 0.000 1.053 218 S HN 0.494 nan 8.310 nan 0.000 0.501 219 F N 2.658 122.737 119.950 0.216 0.000 2.529 219 F HA 0.531 5.058 4.527 -0.000 0.000 0.320 219 F C -0.282 175.614 175.800 0.161 0.000 1.118 219 F CA -0.901 57.192 58.000 0.155 0.000 0.915 219 F CB 1.636 40.691 39.000 0.091 0.000 1.161 219 F HN 0.434 nan 8.300 nan 0.000 0.445 220 L N 3.938 125.267 121.223 0.178 0.000 2.326 220 L HA 0.590 4.930 4.340 -0.000 0.000 0.278 220 L C -1.184 175.656 176.870 -0.049 0.000 1.092 220 L CA -0.128 54.652 54.840 -0.101 0.000 0.810 220 L CB 0.468 42.442 42.059 -0.143 0.000 1.153 220 L HN 0.477 nan 8.230 nan 0.000 0.439 221 L N 3.314 124.465 121.223 -0.121 0.000 2.298 221 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 221 L C 1.195 178.032 176.870 -0.055 0.000 1.010 221 L CA -0.054 54.761 54.840 -0.041 0.000 0.812 221 L CB 1.496 43.545 42.059 -0.015 0.000 1.331 221 L HN 0.653 nan 8.230 nan 0.000 0.450 222 E N -0.399 119.798 120.200 -0.005 0.000 2.250 222 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 222 E C -0.148 176.470 176.600 0.030 0.000 0.986 222 E CA 0.591 56.998 56.400 0.013 0.000 0.849 222 E CB 0.488 30.213 29.700 0.041 0.000 0.797 222 E HN 0.604 nan 8.360 nan 0.000 0.482 223 S N -1.804 113.920 115.700 0.040 0.000 2.615 223 S HA 0.113 4.582 4.470 -0.000 0.000 0.269 223 S C -0.071 174.622 174.600 0.154 0.000 1.161 223 S CA -0.987 57.269 58.200 0.093 0.000 0.817 223 S CB 0.346 63.595 63.200 0.083 0.000 1.131 223 S HN 0.365 nan 8.310 nan 0.000 0.467 224 W N 1.190 122.480 121.300 -0.017 0.000 2.350 224 W HA -0.115 4.545 4.660 -0.000 0.000 0.289 224 W C 1.269 177.774 176.519 -0.023 0.000 1.215 224 W CA 1.903 59.237 57.345 -0.018 0.000 1.236 224 W CB -0.037 29.418 29.460 -0.009 0.000 1.130 224 W HN 0.943 nan 8.180 nan 0.000 0.541 225 E N -0.274 119.897 120.200 -0.049 0.000 2.152 225 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 225 E C 2.245 178.737 176.600 -0.180 0.000 0.983 225 E CA 0.805 57.089 56.400 -0.192 0.000 0.818 225 E CB -0.095 29.555 29.700 -0.083 0.000 0.758 225 E HN 0.206 nan 8.360 nan 0.000 0.467 226 Q N 0.003 119.743 119.800 -0.100 0.000 2.224 226 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 226 Q C 2.249 178.176 176.000 -0.121 0.000 0.970 226 Q CA 0.690 56.436 55.803 -0.095 0.000 0.865 226 Q CB 0.047 28.756 28.738 -0.047 0.000 0.922 226 Q HN 0.223 nan 8.270 nan 0.000 0.445 227 V N 1.053 120.880 119.914 -0.146 0.000 2.358 227 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 227 V C 2.298 178.214 176.094 -0.298 0.000 1.047 227 V CA 1.332 63.529 62.300 -0.172 0.000 1.035 227 V CB -0.651 31.106 31.823 -0.109 0.000 0.658 227 V HN 0.247 nan 8.190 nan 0.000 0.452 228 L N 0.849 121.798 121.223 -0.457 0.000 2.012 228 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 228 L C 2.580 179.303 176.870 -0.244 0.000 1.073 228 L CA 2.351 56.945 54.840 -0.411 0.000 0.748 228 L CB -0.802 40.984 42.059 -0.455 0.000 0.891 228 L HN 0.271 nan 8.230 nan 0.000 0.431 229 R N -0.382 119.995 120.500 -0.206 0.000 2.091 229 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 229 R C 2.131 178.350 176.300 -0.135 0.000 1.136 229 R CA 1.519 57.526 56.100 -0.154 0.000 0.959 229 R CB -0.477 29.738 30.300 -0.141 0.000 0.856 229 R HN 0.520 nan 8.270 nan 0.000 0.437 230 A N 0.263 123.007 122.820 -0.127 0.000 1.902 230 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 230 A C 2.378 179.909 177.584 -0.087 0.000 1.181 230 A CA 1.639 53.620 52.037 -0.093 0.000 0.623 230 A CB -1.201 17.765 19.000 -0.055 0.000 0.818 230 A HN 0.601 nan 8.150 nan 0.000 0.443 231 G N -0.208 108.525 108.800 -0.112 0.000 2.418 231 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 231 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 231 G C 1.157 176.006 174.900 -0.085 0.000 1.158 231 G CA 1.176 46.216 45.100 -0.100 0.000 0.771 231 G HN 0.452 nan 8.290 nan 0.000 0.545 232 D N 0.787 121.127 120.400 -0.101 0.000 2.104 232 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 232 D C 2.542 178.795 176.300 -0.078 0.000 0.994 232 D CA 0.643 54.590 54.000 -0.087 0.000 0.830 232 D CB -0.258 40.483 40.800 -0.098 0.000 0.959 232 D HN 0.361 nan 8.370 nan 0.000 0.452 233 I N 0.406 120.921 120.570 -0.092 0.000 2.264 233 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 233 I C 2.510 178.582 176.117 -0.076 0.000 1.111 233 I CA 0.812 62.051 61.300 -0.102 0.000 1.382 233 I CB -0.153 37.764 38.000 -0.138 0.000 1.060 233 I HN -0.025 nan 8.210 nan 0.000 0.418 234 M N -0.476 119.096 119.600 -0.048 0.000 2.086 234 M HA -0.219 4.260 4.480 -0.000 0.000 0.261 234 M C 2.589 178.896 176.300 0.012 0.000 1.067 234 M CA 1.796 57.099 55.300 0.006 0.000 1.116 234 M CB -0.384 32.232 32.600 0.028 0.000 1.348 234 M HN 0.179 nan 8.290 nan 0.000 0.407 235 S N 0.295 115.989 115.700 -0.011 0.000 2.356 235 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 235 S C 1.888 176.484 174.600 -0.007 0.000 1.032 235 S CA 1.345 59.541 58.200 -0.006 0.000 1.005 235 S CB -0.135 63.052 63.200 -0.021 0.000 0.867 235 S HN 0.373 nan 8.310 nan 0.000 0.449 236 M N 0.852 120.438 119.600 -0.024 0.000 2.149 236 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 236 M C 0.843 177.136 176.300 -0.011 0.000 1.064 236 M CA 1.490 56.774 55.300 -0.026 0.000 1.102 236 M CB -0.478 32.094 32.600 -0.047 0.000 1.369 236 M HN 0.284 nan 8.290 nan 0.000 0.408 237 N N 0.202 118.900 118.700 -0.004 0.000 2.295 237 N HA 0.078 4.818 4.740 -0.000 0.000 0.221 237 N C -0.766 174.781 175.510 0.062 0.000 1.129 237 N CA -0.012 53.054 53.050 0.027 0.000 0.836 237 N CB 0.140 38.633 38.487 0.009 0.000 1.040 237 N HN 0.202 nan 8.380 nan 0.000 0.494 238 E N -0.977 119.251 120.200 0.046 0.000 2.539 238 E HA -0.198 4.152 4.350 -0.000 0.000 0.253 238 E C -0.712 175.942 176.600 0.090 0.000 1.145 238 E CA 0.077 56.510 56.400 0.055 0.000 0.738 238 E CB -1.628 28.098 29.700 0.043 0.000 1.308 238 E HN 0.111 nan 8.360 nan 0.000 0.409 239 V N 0.998 120.984 119.914 0.121 0.000 2.715 239 V HA -0.002 4.118 4.120 -0.000 0.000 0.299 239 V C 0.893 177.083 176.094 0.161 0.000 1.054 239 V CA 0.136 62.552 62.300 0.193 0.000 1.077 239 V CB 1.005 32.994 31.823 0.276 0.000 0.972 239 V HN 0.240 nan 8.190 nan 0.000 0.484 240 N N 2.682 121.503 118.700 0.202 0.000 2.420 240 N HA 0.315 5.055 4.740 -0.000 0.000 0.262 240 N C -0.739 174.938 175.510 0.279 0.000 1.144 240 N CA -0.397 52.802 53.050 0.248 0.000 0.952 240 N CB 1.120 39.780 38.487 0.288 0.000 1.081 240 N HN 0.450 nan 8.380 nan 0.000 0.480 241 V N 2.128 122.133 119.914 0.153 0.000 2.481 241 V HA 0.052 4.172 4.120 -0.000 0.000 0.286 241 V C 0.822 176.892 176.094 -0.041 0.000 1.042 241 V CA -0.333 61.958 62.300 -0.016 0.000 0.928 241 V CB 1.669 33.470 31.823 -0.037 0.000 0.986 241 V HN 0.685 nan 8.190 nan 0.000 0.462 242 D N 3.071 123.237 120.400 -0.391 0.000 2.278 242 D HA 0.050 4.690 4.640 -0.000 0.000 0.228 242 D C 0.308 176.529 176.300 -0.131 0.000 1.020 242 D CA 0.715 54.462 54.000 -0.422 0.000 0.922 242 D CB 0.286 40.480 40.800 -1.009 0.000 1.051 242 D HN 0.384 nan 8.370 nan 0.000 0.452 243 I N 1.187 121.674 120.570 -0.138 0.000 2.389 243 I HA 0.518 4.688 4.170 -0.000 0.000 0.288 243 I C 0.485 176.520 176.117 -0.135 0.000 0.999 243 I CA -0.761 60.483 61.300 -0.092 0.000 1.129 243 I CB 0.961 38.915 38.000 -0.077 0.000 1.288 243 I HN 0.111 nan 8.210 nan 0.000 0.444 244 G N 7.917 116.666 108.800 -0.086 0.000 2.771 244 G HA2 0.193 4.152 3.960 -0.000 0.000 0.242 244 G HA3 0.193 4.152 3.960 -0.000 0.000 0.242 244 G C -2.414 172.436 174.900 -0.083 0.000 1.233 244 G CA -0.782 44.272 45.100 -0.077 0.000 0.858 244 G HN 0.610 nan 8.290 nan 0.000 0.591 245 P HA 0.106 nan 4.420 nan 0.000 0.260 245 P C -0.061 177.333 177.300 0.156 0.000 1.185 245 P CA 0.620 63.722 63.100 0.004 0.000 0.763 245 P CB 0.974 32.600 31.700 -0.122 0.000 0.776 246 T N 1.868 116.507 114.554 0.143 0.000 2.665 246 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 246 T C -1.407 173.237 174.700 -0.093 0.000 1.334 246 T CA -0.834 61.299 62.100 0.055 0.000 1.011 246 T CB 1.391 70.223 68.868 -0.059 0.000 1.573 246 T HN 0.463 nan 8.240 nan 0.000 0.492 247 R N 0.703 121.102 120.500 -0.168 0.000 2.514 247 R HA 0.570 4.910 4.340 -0.000 0.000 0.301 247 R C -0.986 175.230 176.300 -0.140 0.000 0.962 247 R CA -0.363 55.621 56.100 -0.193 0.000 0.882 247 R CB 0.583 30.758 30.300 -0.209 0.000 1.143 247 R HN 0.787 nan 8.270 nan 0.000 0.452 248 H N 2.109 121.093 119.070 -0.143 0.000 2.610 248 H HA 0.168 4.724 4.556 -0.000 0.000 0.336 248 H C 1.061 176.241 175.328 -0.246 0.000 1.087 248 H CA 0.076 56.001 56.048 -0.205 0.000 1.405 248 H CB 1.992 31.630 29.762 -0.206 0.000 1.460 248 H HN 0.984 nan 8.280 nan 0.000 0.538 249 G N 3.067 111.709 108.800 -0.264 0.000 2.433 249 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 249 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 249 G C 0.344 174.969 174.900 -0.458 0.000 1.186 249 G CA 0.229 45.051 45.100 -0.463 0.000 0.779 249 G HN 0.401 nan 8.290 nan 0.000 0.543 250 V N 1.154 120.556 119.914 -0.852 0.000 2.637 250 V HA 0.361 4.481 4.120 -0.000 0.000 0.296 250 V C 1.429 177.271 176.094 -0.420 0.000 1.046 250 V CA 1.136 62.992 62.300 -0.741 0.000 1.066 250 V CB 0.667 31.645 31.823 -1.409 0.000 0.968 250 V HN 0.633 nan 8.190 nan 0.000 0.483 251 T N 2.357 116.791 114.554 -0.199 0.000 10.376 251 T HA -0.304 4.046 4.350 -0.000 0.000 0.366 251 T C 1.220 175.952 174.700 0.052 0.000 1.790 251 T CA 1.454 63.478 62.100 -0.127 0.000 2.837 251 T CB -0.759 67.985 68.868 -0.206 0.000 2.485 251 T HN 0.907 nan 8.240 nan 0.000 0.947 252 R N -0.308 120.241 120.500 0.083 0.000 3.840 252 R HA -0.131 4.209 4.340 -0.000 0.000 0.464 252 R C 0.728 177.078 176.300 0.083 0.000 0.986 252 R CA 0.722 56.883 56.100 0.102 0.000 1.305 252 R CB -2.111 28.293 30.300 0.173 0.000 1.950 252 R HN 0.779 nan 8.270 nan 0.000 0.526 253 G N 0.625 109.507 108.800 0.136 0.000 2.398 253 G HA2 0.293 4.253 3.960 -0.000 0.000 0.246 253 G HA3 0.293 4.253 3.960 -0.000 0.000 0.246 253 G C 0.198 175.176 174.900 0.130 0.000 1.289 253 G CA -0.079 45.181 45.100 0.268 0.000 0.869 253 G HN 0.253 nan 8.290 nan 0.000 0.543 254 C N 1.749 121.143 119.300 0.156 0.000 2.285 254 C HA 0.766 5.225 4.460 -0.000 0.000 0.335 254 C C 0.907 176.028 174.990 0.219 0.000 1.267 254 C CA -0.389 58.674 59.018 0.075 0.000 1.762 254 C CB 0.055 27.807 27.740 0.020 0.000 2.365 254 C HN 0.893 nan 8.230 nan 0.000 0.527 255 T N 3.061 117.633 114.554 0.030 0.000 2.778 255 T HA 0.797 5.147 4.350 -0.000 0.000 0.293 255 T C -1.535 173.061 174.700 -0.174 0.000 1.144 255 T CA -0.399 61.666 62.100 -0.058 0.000 1.010 255 T CB 0.965 69.622 68.868 -0.351 0.000 1.325 255 T HN 0.544 nan 8.240 nan 0.000 0.515 256 I N 2.039 122.480 120.570 -0.215 0.000 2.644 256 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 256 I C -1.613 174.341 176.117 -0.271 0.000 1.180 256 I CA -0.885 60.269 61.300 -0.244 0.000 1.040 256 I CB 2.113 40.026 38.000 -0.146 0.000 1.255 256 I HN 0.564 nan 8.210 nan 0.000 0.422 257 Y N 4.285 124.363 120.300 -0.371 0.000 2.341 257 Y HA 0.819 5.369 4.550 -0.000 0.000 0.337 257 Y C 0.317 175.767 175.900 -0.750 0.000 1.014 257 Y CA -1.143 56.613 58.100 -0.573 0.000 1.111 257 Y CB 1.955 40.088 38.460 -0.544 0.000 1.194 257 Y HN 0.605 nan 8.280 nan 0.000 0.462 258 A N 3.024 125.313 122.820 -0.884 0.000 2.594 258 A HA 0.779 5.098 4.320 -0.000 0.000 0.291 258 A C -1.848 175.222 177.584 -0.856 0.000 1.105 258 A CA -0.808 50.716 52.037 -0.855 0.000 0.694 258 A CB 1.489 20.131 19.000 -0.597 0.000 1.291 258 A HN 0.674 nan 8.150 nan 0.000 0.410 259 W N 1.300 122.525 121.300 -0.126 0.000 2.627 259 W HA 0.418 5.078 4.660 -0.001 0.000 0.339 259 W C -0.587 175.962 176.519 0.051 0.000 1.058 259 W CA -0.338 57.008 57.345 0.001 0.000 1.223 259 W CB 1.751 31.168 29.460 -0.072 0.000 1.389 259 W HN 0.972 nan 8.180 nan 0.000 0.541 260 D N 0.847 121.305 120.400 0.097 0.000 2.433 260 D HA 0.228 4.868 4.640 -0.000 0.000 0.255 260 D C -1.844 174.172 176.300 -0.472 0.000 1.226 260 D CA -1.655 51.848 54.000 -0.828 0.000 1.015 260 D CB -0.014 40.266 40.800 -0.867 0.000 1.091 260 D HN -0.067 nan 8.370 nan 0.000 0.527 261 P HA -0.103 nan 4.420 nan 0.000 0.217 261 P C 0.885 178.103 177.300 -0.137 0.000 1.148 261 P CA 1.448 64.403 63.100 -0.243 0.000 0.828 261 P CB 0.098 31.689 31.700 -0.181 0.000 0.783 262 S N -2.415 113.218 115.700 -0.113 0.000 2.558 262 S HA 0.262 4.731 4.470 -0.000 0.000 0.217 262 S C 1.547 176.111 174.600 -0.059 0.000 0.975 262 S CA 0.745 58.910 58.200 -0.059 0.000 0.912 262 S CB -0.345 62.846 63.200 -0.015 0.000 0.776 262 S HN 0.345 nan 8.310 nan 0.000 0.526 263 G N 1.796 110.564 108.800 -0.053 0.000 2.179 263 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 263 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 263 G C -0.292 174.680 174.900 0.120 0.000 0.990 263 G CA -0.563 44.486 45.100 -0.085 0.000 0.646 263 G HN 0.525 nan 8.290 nan 0.000 0.517 264 N N 0.594 119.401 118.700 0.179 0.000 2.470 264 N HA 0.421 5.160 4.740 -0.000 0.000 0.268 264 N C 0.368 176.096 175.510 0.363 0.000 1.136 264 N CA -0.387 52.806 53.050 0.239 0.000 0.961 264 N CB 0.652 39.281 38.487 0.236 0.000 1.067 264 N HN 0.367 nan 8.380 nan 0.000 0.468 265 R N 3.104 123.740 120.500 0.228 0.000 2.357 265 R HA 0.288 4.628 4.340 -0.000 0.000 0.296 265 R C -1.056 175.313 176.300 0.115 0.000 1.052 265 R CA -0.300 55.758 56.100 -0.071 0.000 0.988 265 R CB 0.348 30.366 30.300 -0.470 0.000 1.025 265 R HN 0.553 nan 8.270 nan 0.000 0.469 266 F N 0.241 120.194 119.950 0.006 0.000 2.611 266 F HA 0.582 5.109 4.527 -0.001 0.000 0.324 266 F C -0.988 174.903 175.800 0.152 0.000 1.061 266 F CA -1.143 56.973 58.000 0.192 0.000 0.954 266 F CB 1.410 40.614 39.000 0.339 0.000 1.301 266 F HN 0.482 nan 8.300 nan 0.000 0.482 267 E N 0.570 120.990 120.200 0.367 0.000 2.293 267 E HA 0.536 4.886 4.350 -0.000 0.000 0.270 267 E C -1.727 175.143 176.600 0.450 0.000 0.879 267 E CA -1.003 55.558 56.400 0.268 0.000 0.756 267 E CB 2.299 32.149 29.700 0.250 0.000 1.208 267 E HN 0.870 nan 8.360 nan 0.000 0.428 268 T N 1.776 116.521 114.554 0.319 0.000 2.892 268 T HA 0.606 4.955 4.350 -0.000 0.000 0.311 268 T C -0.615 174.276 174.700 0.318 0.000 1.033 268 T CA -0.714 61.585 62.100 0.331 0.000 0.991 268 T CB -0.041 68.951 68.868 0.207 0.000 0.981 268 T HN 0.391 nan 8.240 nan 0.000 0.457 269 F N 2.055 122.082 119.950 0.129 0.000 2.726 269 F HA 0.961 5.487 4.527 -0.000 0.000 0.324 269 F C -1.617 174.261 175.800 0.131 0.000 1.140 269 F CA -2.020 56.047 58.000 0.112 0.000 0.964 269 F CB 1.590 40.660 39.000 0.116 0.000 1.399 269 F HN 0.717 nan 8.300 nan 0.000 0.491 270 M N 0.615 119.987 119.600 -0.381 0.000 2.773 270 M HA 0.917 5.397 4.480 -0.000 0.000 0.270 270 M C -0.399 175.852 176.300 -0.082 0.000 1.238 270 M CA -0.352 54.681 55.300 -0.444 0.000 0.832 270 M CB 1.288 33.798 32.600 -0.151 0.000 1.672 270 M HN 2.192 nan 8.290 nan 0.000 0.480 271 G N -0.979 107.788 108.800 -0.055 0.000 2.712 271 G HA2 0.570 4.530 3.960 -0.000 0.000 0.683 271 G HA3 0.570 4.530 3.960 -0.000 0.000 0.683 271 G C -0.123 174.826 174.900 0.082 0.000 1.320 271 G CA -0.129 44.995 45.100 0.042 0.000 0.847 271 G HN 3.029 nan 8.290 nan 0.000 0.553 272 G N -1.742 107.075 108.800 0.029 0.000 2.465 272 G HA2 0.618 4.577 3.960 -0.000 0.000 0.681 272 G HA3 0.618 4.577 3.960 -0.000 0.000 0.681 272 G C -0.212 174.567 174.900 -0.202 0.000 1.340 272 G CA 0.192 45.256 45.100 -0.059 0.000 0.884 272 G HN 2.257 nan 8.290 nan 0.000 0.650 273 Y N -0.344 119.873 120.300 -0.138 0.000 2.370 273 Y HA 0.779 5.329 4.550 -0.000 0.000 0.377 273 Y C 0.850 176.492 175.900 -0.430 0.000 1.371 273 Y CA -0.626 57.328 58.100 -0.244 0.000 1.756 273 Y CB 0.653 39.114 38.460 0.002 0.000 1.693 273 Y HN 0.561 nan 8.280 nan 0.000 0.595 274 H N 1.051 120.377 119.070 0.427 0.000 2.530 274 H HA 0.304 4.860 4.556 -0.000 0.000 0.246 274 H C -2.702 172.832 175.328 0.344 0.000 1.346 274 H CA -1.859 54.357 56.048 0.281 0.000 1.424 274 H CB 0.394 30.313 29.762 0.262 0.000 1.445 274 H HN 0.485 nan 8.280 nan 0.000 0.511 275 P HA 0.170 nan 4.420 nan 0.000 0.274 275 P C -0.761 176.514 177.300 -0.042 0.000 1.237 275 P CA -0.121 63.247 63.100 0.447 0.000 0.793 275 P CB 1.478 33.513 31.700 0.558 0.000 0.977 276 Y N -0.504 119.661 120.300 -0.225 0.000 2.581 276 Y HA 0.285 4.835 4.550 -0.000 0.000 0.345 276 Y C -1.417 174.135 175.900 -0.580 0.000 1.036 276 Y CA -2.031 55.855 58.100 -0.358 0.000 1.042 276 Y CB 1.490 39.600 38.460 -0.583 0.000 1.289 276 Y HN 0.204 nan 8.280 nan 0.000 0.471 277 P HA -0.194 nan 4.420 nan 0.000 0.218 277 P C 0.648 177.718 177.300 -0.384 0.000 1.146 277 P CA 2.038 64.541 63.100 -0.994 0.000 0.820 277 P CB 0.223 31.591 31.700 -0.554 0.000 0.778 278 D N -2.898 117.389 120.400 -0.188 0.000 2.340 278 D HA -0.114 4.525 4.640 -0.000 0.000 0.220 278 D C 0.416 176.849 176.300 0.221 0.000 1.039 278 D CA 0.009 54.008 54.000 -0.000 0.000 0.866 278 D CB -0.587 40.216 40.800 0.004 0.000 0.913 278 D HN 0.251 nan 8.370 nan 0.000 0.523 279 Y N 1.082 121.425 120.300 0.072 0.000 2.304 279 Y HA 0.157 4.707 4.550 -0.000 0.000 0.327 279 Y C 1.173 177.155 175.900 0.136 0.000 1.209 279 Y CA -0.985 57.191 58.100 0.126 0.000 1.299 279 Y CB 0.914 39.502 38.460 0.213 0.000 1.249 279 Y HN -0.225 nan 8.280 nan 0.000 0.519 280 E N 3.761 124.096 120.200 0.224 0.000 2.313 280 E HA 0.212 4.561 4.350 -0.000 0.000 0.272 280 E C -2.262 174.428 176.600 0.150 0.000 1.038 280 E CA -2.044 54.443 56.400 0.146 0.000 0.863 280 E CB 0.422 30.155 29.700 0.055 0.000 1.060 280 E HN 0.363 nan 8.360 nan 0.000 0.402 281 P HA 0.180 nan 4.420 nan 0.000 0.274 281 P C -0.254 177.070 177.300 0.040 0.000 1.231 281 P CA -0.192 62.987 63.100 0.132 0.000 0.790 281 P CB 0.845 32.628 31.700 0.138 0.000 0.951 282 L N 1.187 122.423 121.223 0.021 0.000 2.379 282 L HA 0.396 4.735 4.340 -0.000 0.000 0.269 282 L C 0.694 177.505 176.870 -0.099 0.000 1.084 282 L CA -0.326 54.453 54.840 -0.102 0.000 0.802 282 L CB 1.057 43.033 42.059 -0.139 0.000 1.175 282 L HN 0.413 nan 8.230 nan 0.000 0.448 283 S N 0.003 115.562 115.700 -0.234 0.000 2.548 283 S HA 0.576 5.046 4.470 -0.000 0.000 0.286 283 S C -1.640 172.741 174.600 -0.366 0.000 1.098 283 S CA -0.640 57.462 58.200 -0.164 0.000 0.930 283 S CB 1.539 64.686 63.200 -0.089 0.000 1.070 283 S HN 0.385 nan 8.310 nan 0.000 0.480 284 W N 1.842 123.052 121.300 -0.150 0.000 2.600 284 W HA 0.419 5.078 4.660 -0.000 0.000 0.325 284 W C 0.471 176.909 176.519 -0.135 0.000 1.034 284 W CA -0.688 56.550 57.345 -0.179 0.000 1.226 284 W CB 1.095 30.375 29.460 -0.299 0.000 1.379 284 W HN 0.701 nan 8.180 nan 0.000 0.466 285 T N -0.721 113.897 114.554 0.107 0.000 2.932 285 T HA -0.117 4.233 4.350 -0.000 0.000 0.312 285 T C 0.675 175.461 174.700 0.143 0.000 1.071 285 T CA -0.013 62.153 62.100 0.110 0.000 1.128 285 T CB 0.779 69.700 68.868 0.090 0.000 0.984 285 T HN 0.479 nan 8.240 nan 0.000 0.549 286 Y N 2.560 122.900 120.300 0.067 0.000 2.165 286 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 286 Y C 2.092 178.103 175.900 0.185 0.000 1.155 286 Y CA 2.392 60.569 58.100 0.128 0.000 1.164 286 Y CB -0.503 38.043 38.460 0.143 0.000 0.978 286 Y HN 0.912 nan 8.280 nan 0.000 0.513 287 D N -1.506 119.047 120.400 0.256 0.000 2.392 287 D HA -0.147 4.493 4.640 -0.000 0.000 0.228 287 D C 0.868 177.233 176.300 0.110 0.000 1.003 287 D CA 1.012 55.116 54.000 0.174 0.000 0.917 287 D CB -0.569 40.328 40.800 0.162 0.000 0.890 287 D HN 0.278 nan 8.370 nan 0.000 0.532 288 N N -1.268 117.497 118.700 0.108 0.000 2.351 288 N HA 0.143 4.883 4.740 -0.000 0.000 0.254 288 N C -0.765 174.806 175.510 0.101 0.000 1.241 288 N CA -0.615 52.509 53.050 0.123 0.000 0.883 288 N CB -0.077 38.517 38.487 0.178 0.000 1.202 288 N HN -0.026 nan 8.380 nan 0.000 0.512 289 F N 0.000 119.883 119.950 -0.112 0.000 2.286 289 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 289 F CA 0.000 57.876 58.000 -0.207 0.000 1.383 289 F CB 0.000 38.790 39.000 -0.350 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574