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 3hpy_1_A 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 0.000 177.613 177.584 0.049 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 M N 1.766 121.394 119.600 0.047 0.000 2.162 3 M HA 0.560 5.040 4.480 0.000 0.000 0.356 3 M C 0.268 176.576 176.300 0.012 0.000 1.303 3 M CA 0.676 55.994 55.300 0.030 0.000 1.116 3 M CB 0.344 32.959 32.600 0.024 0.000 1.632 3 M HN 0.912 nan 8.290 nan 0.000 0.469 4 T N 1.461 116.016 114.554 0.002 0.000 2.754 4 T HA 0.722 5.072 4.350 0.000 0.000 0.296 4 T C 0.368 175.061 174.700 -0.012 0.000 1.205 4 T CA 0.534 62.633 62.100 -0.002 0.000 1.009 4 T CB 1.454 70.326 68.868 0.006 0.000 1.368 4 T HN 0.934 nan 8.240 nan 0.000 0.509 5 G N 0.826 109.622 108.800 -0.007 0.000 2.622 5 G HA2 -0.253 3.707 3.960 0.000 0.000 0.307 5 G HA3 -0.253 3.707 3.960 0.000 0.000 0.307 5 G C -0.146 174.746 174.900 -0.013 0.000 1.226 5 G CA 0.163 45.260 45.100 -0.005 0.000 0.997 5 G HN 1.237 nan 8.290 nan 0.000 0.551 6 V N 2.461 122.366 119.914 -0.015 0.000 2.508 6 V HA 0.376 4.496 4.120 0.000 0.000 0.281 6 V C 1.729 177.784 176.094 -0.065 0.000 1.041 6 V CA 0.546 62.837 62.300 -0.014 0.000 1.016 6 V CB 1.066 32.903 31.823 0.024 0.000 0.984 6 V HN 0.601 nan 8.190 nan 0.000 0.478 7 L N 4.673 125.879 121.223 -0.028 0.000 2.130 7 L HA 0.291 4.631 4.340 0.000 0.000 0.200 7 L C 1.059 177.923 176.870 -0.010 0.000 1.075 7 L CA 0.825 55.643 54.840 -0.036 0.000 0.768 7 L CB -0.094 41.943 42.059 -0.037 0.000 0.933 7 L HN 0.796 nan 8.230 nan 0.000 0.451 8 R N -1.497 119.050 120.500 0.079 0.000 2.741 8 R HA 0.392 4.732 4.340 0.000 0.000 0.276 8 R C -3.076 173.370 176.300 0.243 0.000 1.028 8 R CA -1.698 54.489 56.100 0.145 0.000 0.865 8 R CB 0.380 30.704 30.300 0.039 0.000 1.268 8 R HN -0.338 nan 8.270 nan 0.000 0.475 9 P HA 0.070 nan 4.420 nan 0.000 0.267 9 P C 0.004 177.148 177.300 -0.260 0.000 1.209 9 P CA 0.512 63.481 63.100 -0.218 0.000 0.763 9 P CB 1.033 32.701 31.700 -0.054 0.000 0.816 10 G N 2.424 110.974 108.800 -0.417 0.000 2.559 10 G HA2 0.057 4.017 3.960 0.000 0.000 0.209 10 G HA3 0.057 4.017 3.960 0.000 0.000 0.209 10 G C 0.091 174.922 174.900 -0.114 0.000 1.151 10 G CA 0.384 45.402 45.100 -0.138 0.000 0.824 10 G HN 0.728 nan 8.290 nan 0.000 0.543 11 H N -2.514 116.407 119.070 -0.248 0.000 3.024 11 H HA 0.638 5.194 4.556 0.000 0.000 0.324 11 H C -1.741 173.316 175.328 -0.452 0.000 1.347 11 H CA -0.714 55.195 56.048 -0.232 0.000 1.182 11 H CB 1.310 31.035 29.762 -0.063 0.000 1.889 11 H HN 0.274 nan 8.280 nan 0.000 0.528 12 A N 2.128 124.872 122.820 -0.126 0.000 2.359 12 A HA 0.330 4.651 4.320 0.000 0.000 0.303 12 A C -0.770 176.527 177.584 -0.478 0.000 1.066 12 A CA -0.739 51.190 52.037 -0.181 0.000 0.730 12 A CB 2.072 21.108 19.000 0.060 0.000 1.211 12 A HN 0.683 nan 8.150 nan 0.000 0.439 13 Q N 2.518 121.901 119.800 -0.695 0.000 2.372 13 Q HA 0.594 4.935 4.340 0.000 0.000 0.259 13 Q C -1.410 174.203 176.000 -0.644 0.000 0.993 13 Q CA -0.358 54.923 55.803 -0.870 0.000 0.854 13 Q CB 1.157 29.061 28.738 -1.391 0.000 1.231 13 Q HN 0.561 nan 8.270 nan 0.000 0.462 14 V N 3.972 123.542 119.914 -0.574 0.000 2.769 14 V HA 0.516 4.636 4.120 0.000 0.000 0.312 14 V C -0.098 175.853 176.094 -0.238 0.000 1.058 14 V CA -0.902 61.190 62.300 -0.348 0.000 0.952 14 V CB 1.852 33.496 31.823 -0.298 0.000 1.019 14 V HN 0.773 nan 8.190 nan 0.000 0.445 15 R N 1.935 122.358 120.500 -0.129 0.000 2.254 15 R HA 0.615 4.955 4.340 0.000 0.000 0.318 15 R C -0.787 175.501 176.300 -0.019 0.000 1.031 15 R CA -0.380 55.676 56.100 -0.073 0.000 0.905 15 R CB 1.556 31.827 30.300 -0.049 0.000 1.050 15 R HN 0.668 nan 8.270 nan 0.000 0.456 16 V N 1.338 121.252 119.914 -0.001 0.000 2.628 16 V HA 0.326 4.446 4.120 0.000 0.000 0.306 16 V C 0.987 177.094 176.094 0.023 0.000 1.045 16 V CA -0.895 61.429 62.300 0.040 0.000 0.905 16 V CB 1.642 33.520 31.823 0.092 0.000 0.997 16 V HN 0.738 nan 8.190 nan 0.000 0.436 17 L N 1.246 122.479 121.223 0.017 0.000 2.156 17 L HA 0.180 4.520 4.340 0.000 0.000 0.208 17 L C 1.139 178.017 176.870 0.013 0.000 1.095 17 L CA 1.051 55.895 54.840 0.007 0.000 0.770 17 L CB -0.068 41.988 42.059 -0.006 0.000 0.914 17 L HN 0.860 nan 8.230 nan 0.000 0.439 18 N N 0.530 119.245 118.700 0.025 0.000 2.573 18 N HA 0.094 4.834 4.740 0.000 0.000 0.262 18 N C 0.602 176.149 175.510 0.061 0.000 1.029 18 N CA -0.201 52.868 53.050 0.032 0.000 0.882 18 N CB 1.790 40.289 38.487 0.020 0.000 1.204 18 N HN -0.007 nan 8.380 nan 0.000 0.519 19 L N 2.558 123.817 121.223 0.061 0.000 1.971 19 L HA -0.184 4.156 4.340 0.000 0.000 0.215 19 L C 1.866 178.808 176.870 0.119 0.000 1.072 19 L CA 2.122 57.013 54.840 0.086 0.000 0.758 19 L CB -0.454 41.643 42.059 0.063 0.000 0.889 19 L HN 0.622 nan 8.230 nan 0.000 0.433 20 E N 0.389 120.646 120.200 0.095 0.000 2.058 20 E HA -0.288 4.062 4.350 0.000 0.000 0.194 20 E C 2.047 178.731 176.600 0.139 0.000 0.997 20 E CA 2.024 58.490 56.400 0.110 0.000 0.801 20 E CB -0.199 29.543 29.700 0.070 0.000 0.746 20 E HN 0.680 nan 8.360 nan 0.000 0.450 21 E N -1.076 119.184 120.200 0.100 0.000 2.268 21 E HA -0.103 4.247 4.350 0.000 0.000 0.195 21 E C 1.989 178.702 176.600 0.188 0.000 0.995 21 E CA 1.103 57.565 56.400 0.104 0.000 0.836 21 E CB -0.356 29.362 29.700 0.030 0.000 0.763 21 E HN 0.292 nan 8.360 nan 0.000 0.491 22 G N 1.684 110.602 108.800 0.197 0.000 2.394 22 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 22 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 22 G C 1.607 176.748 174.900 0.403 0.000 1.165 22 G CA 0.828 46.103 45.100 0.292 0.000 0.784 22 G HN 0.254 nan 8.290 nan 0.000 0.535 23 I N 0.084 120.871 120.570 0.362 0.000 2.252 23 I HA -0.186 3.984 4.170 0.000 0.000 0.245 23 I C 2.588 178.904 176.117 0.331 0.000 1.102 23 I CA 1.313 62.877 61.300 0.439 0.000 1.385 23 I CB -0.443 37.769 38.000 0.353 0.000 1.064 23 I HN 0.210 nan 8.210 nan 0.000 0.414 24 H N 1.207 120.381 119.070 0.174 0.000 2.353 24 H HA -0.246 4.310 4.556 0.000 0.000 0.300 24 H C 2.186 177.540 175.328 0.043 0.000 1.090 24 H CA 1.981 58.093 56.048 0.106 0.000 1.327 24 H CB -0.267 29.546 29.762 0.085 0.000 1.383 24 H HN 0.353 nan 8.280 nan 0.000 0.508 25 F N 0.748 120.701 119.950 0.005 0.000 2.113 25 F HA -0.208 4.319 4.527 0.000 0.000 0.297 25 F C 1.991 177.494 175.800 -0.495 0.000 1.103 25 F CA 1.348 59.194 58.000 -0.257 0.000 1.248 25 F CB -0.697 38.100 39.000 -0.338 0.000 0.999 25 F HN 0.037 nan 8.300 nan 0.000 0.475 26 Y N 0.934 121.109 120.300 -0.208 0.000 2.352 26 Y HA -0.136 4.414 4.550 0.000 0.000 0.292 26 Y C 2.484 178.033 175.900 -0.585 0.000 1.136 26 Y CA 1.709 59.457 58.100 -0.587 0.000 1.227 26 Y CB -0.531 37.422 38.460 -0.845 0.000 0.991 26 Y HN 0.194 nan 8.280 nan 0.000 0.545 27 R N -0.956 119.432 120.500 -0.186 0.000 2.237 27 R HA 0.126 4.466 4.340 0.000 0.000 0.195 27 R C 1.112 177.390 176.300 -0.036 0.000 0.956 27 R CA 1.046 57.137 56.100 -0.016 0.000 1.029 27 R CB -0.356 30.084 30.300 0.233 0.000 0.972 27 R HN 0.260 nan 8.270 nan 0.000 0.493 28 N N 0.180 118.728 118.700 -0.253 0.000 2.428 28 N HA 0.024 4.764 4.740 0.000 0.000 0.181 28 N C 1.384 176.642 175.510 -0.419 0.000 1.028 28 N CA 0.505 53.357 53.050 -0.330 0.000 0.877 28 N CB 0.531 38.674 38.487 -0.574 0.000 1.064 28 N HN -0.081 nan 8.380 nan 0.000 0.434 29 V N 1.207 120.757 119.914 -0.606 0.000 2.326 29 V HA -0.062 4.058 4.120 0.000 0.000 0.237 29 V C 2.035 177.744 176.094 -0.641 0.000 1.044 29 V CA 0.887 62.791 62.300 -0.661 0.000 1.035 29 V CB -0.538 30.682 31.823 -1.005 0.000 0.675 29 V HN 0.185 nan 8.190 nan 0.000 0.470 30 L N 1.695 122.370 121.223 -0.913 0.000 2.191 30 L HA 0.152 4.492 4.340 0.000 0.000 0.212 30 L C 1.563 178.188 176.870 -0.409 0.000 1.103 30 L CA 1.891 56.308 54.840 -0.705 0.000 0.769 30 L CB -1.010 40.491 42.059 -0.930 0.000 0.908 30 L HN 0.653 nan 8.230 nan 0.000 0.438 31 G N -0.762 107.858 108.800 -0.301 0.000 2.212 31 G HA2 -0.236 3.724 3.960 0.000 0.000 0.255 31 G HA3 -0.236 3.724 3.960 0.000 0.000 0.255 31 G C -0.080 174.804 174.900 -0.027 0.000 1.062 31 G CA 0.308 45.376 45.100 -0.053 0.000 0.815 31 G HN 0.246 nan 8.290 nan 0.000 0.497 32 L N -0.327 120.831 121.223 -0.109 0.000 2.439 32 L HA 0.619 4.959 4.340 0.000 0.000 0.261 32 L C 0.892 177.866 176.870 0.173 0.000 1.153 32 L CA -0.810 54.031 54.840 0.002 0.000 0.808 32 L CB 1.704 43.687 42.059 -0.127 0.000 1.126 32 L HN 0.037 nan 8.230 nan 0.000 0.460 33 V N 1.684 121.731 119.914 0.222 0.000 2.364 33 V HA 0.227 4.347 4.120 0.000 0.000 0.272 33 V C 0.327 176.529 176.094 0.181 0.000 1.036 33 V CA -0.868 61.528 62.300 0.159 0.000 0.880 33 V CB 0.990 32.871 31.823 0.097 0.000 0.991 33 V HN 0.732 nan 8.190 nan 0.000 0.460 34 E N 3.174 123.423 120.200 0.081 0.000 2.376 34 E HA 0.110 4.460 4.350 0.000 0.000 0.266 34 E C 0.746 177.215 176.600 -0.218 0.000 1.009 34 E CA 0.403 56.622 56.400 -0.302 0.000 0.902 34 E CB 0.957 30.481 29.700 -0.293 0.000 0.972 34 E HN 0.878 nan 8.360 nan 0.000 0.439 35 T N 0.669 115.048 114.554 -0.291 0.000 3.004 35 T HA 0.456 4.806 4.350 0.000 0.000 0.266 35 T C 0.425 175.040 174.700 -0.141 0.000 0.986 35 T CA 0.023 61.956 62.100 -0.279 0.000 0.902 35 T CB 0.840 69.314 68.868 -0.657 0.000 1.118 35 T HN 0.537 nan 8.240 nan 0.000 0.522 36 G N 0.572 109.312 108.800 -0.101 0.000 2.325 36 G HA2 0.528 4.489 3.960 0.000 0.000 0.297 36 G HA3 0.528 4.489 3.960 0.000 0.000 0.297 36 G C -2.198 172.738 174.900 0.060 0.000 1.448 36 G CA -1.213 43.877 45.100 -0.017 0.000 0.838 36 G HN 0.307 nan 8.290 nan 0.000 0.579 37 R N 0.323 120.853 120.500 0.051 0.000 2.604 37 R HA 0.526 4.866 4.340 0.000 0.000 0.281 37 R C -1.290 175.062 176.300 0.087 0.000 1.020 37 R CA -0.908 55.258 56.100 0.110 0.000 0.899 37 R CB 2.391 32.718 30.300 0.044 0.000 1.205 37 R HN 0.787 nan 8.270 nan 0.000 0.450 38 D N 0.090 120.585 120.400 0.159 0.000 2.442 38 D HA 0.143 4.783 4.640 0.000 0.000 0.254 38 D C 0.090 176.427 176.300 0.062 0.000 1.069 38 D CA -0.676 53.382 54.000 0.096 0.000 1.017 38 D CB 0.672 41.570 40.800 0.164 0.000 1.172 38 D HN 0.258 nan 8.370 nan 0.000 0.561 39 D N -0.678 119.745 120.400 0.037 0.000 2.309 39 D HA -0.139 4.501 4.640 0.000 0.000 0.212 39 D C 1.373 177.691 176.300 0.029 0.000 0.968 39 D CA 1.100 55.115 54.000 0.025 0.000 0.882 39 D CB -0.036 40.772 40.800 0.013 0.000 0.918 39 D HN 0.513 nan 8.370 nan 0.000 0.503 40 Q N -0.793 119.031 119.800 0.040 0.000 2.425 40 Q HA 0.241 4.581 4.340 0.000 0.000 0.204 40 Q C 1.203 177.218 176.000 0.026 0.000 0.933 40 Q CA 0.579 56.401 55.803 0.031 0.000 0.939 40 Q CB 0.784 29.542 28.738 0.034 0.000 1.044 40 Q HN 0.285 nan 8.270 nan 0.000 0.513 41 G N 1.590 110.411 108.800 0.035 0.000 2.159 41 G HA2 -0.248 3.712 3.960 0.000 0.000 0.227 41 G HA3 -0.248 3.712 3.960 0.000 0.000 0.227 41 G C -0.096 174.814 174.900 0.017 0.000 0.986 41 G CA -0.386 44.731 45.100 0.027 0.000 0.651 41 G HN 0.184 nan 8.290 nan 0.000 0.523 42 R N -0.333 120.174 120.500 0.011 0.000 2.490 42 R HA 0.594 4.935 4.340 0.000 0.000 0.278 42 R C 0.038 176.308 176.300 -0.050 0.000 1.069 42 R CA -0.344 55.709 56.100 -0.078 0.000 1.080 42 R CB 1.617 31.798 30.300 -0.200 0.000 1.030 42 R HN 0.097 nan 8.270 nan 0.000 0.491 43 V N 3.595 123.430 119.914 -0.133 0.000 2.495 43 V HA 0.312 4.432 4.120 0.000 0.000 0.298 43 V C -0.985 174.933 176.094 -0.293 0.000 1.031 43 V CA -0.800 61.434 62.300 -0.110 0.000 0.871 43 V CB 1.150 32.936 31.823 -0.062 0.000 0.988 43 V HN 0.553 nan 8.190 nan 0.000 0.432 44 Y N 4.227 124.334 120.300 -0.322 0.000 2.342 44 Y HA 0.740 5.290 4.550 0.000 0.000 0.334 44 Y C -0.269 175.329 175.900 -0.503 0.000 1.067 44 Y CA -0.809 57.137 58.100 -0.256 0.000 1.128 44 Y CB 1.277 39.665 38.460 -0.120 0.000 1.200 44 Y HN 0.489 nan 8.280 nan 0.000 0.464 45 F N 1.318 121.320 119.950 0.086 0.000 2.620 45 F HA 0.686 5.213 4.527 0.000 0.000 0.320 45 F C -0.540 175.304 175.800 0.074 0.000 1.069 45 F CA -1.306 56.732 58.000 0.063 0.000 0.953 45 F CB 2.328 41.376 39.000 0.080 0.000 1.322 45 F HN 0.318 nan 8.300 nan 0.000 0.479 46 K N -0.390 120.167 120.400 0.262 0.000 2.509 46 K HA 0.769 5.089 4.320 0.000 0.000 0.266 46 K C -1.815 174.884 176.600 0.165 0.000 0.987 46 K CA -0.811 55.583 56.287 0.179 0.000 0.868 46 K CB 1.563 34.114 32.500 0.086 0.000 1.421 46 K HN 0.578 nan 8.250 nan 0.000 0.444 47 C N 2.250 121.623 119.300 0.121 0.000 2.605 47 C HA 0.184 4.644 4.460 0.000 0.000 0.404 47 C C 1.973 176.982 174.990 0.030 0.000 1.284 47 C CA -0.623 58.434 59.018 0.064 0.000 2.199 47 C CB -0.361 27.379 27.740 0.000 0.000 2.647 47 C HN 1.087 nan 8.230 nan 0.000 0.604 48 W N 1.574 122.906 121.300 0.053 0.000 2.338 48 W HA -0.139 4.521 4.660 0.000 0.000 0.304 48 W C 1.055 177.610 176.519 0.060 0.000 1.212 48 W CA 1.806 59.179 57.345 0.047 0.000 1.264 48 W CB -0.879 28.607 29.460 0.043 0.000 1.142 48 W HN 0.629 nan 8.180 nan 0.000 0.512 49 D N 0.950 120.754 120.400 -0.994 0.000 2.347 49 D HA -0.021 4.619 4.640 0.000 0.000 0.215 49 D C 0.359 176.449 176.300 -0.350 0.000 0.976 49 D CA 0.486 53.921 54.000 -0.942 0.000 0.884 49 D CB -0.057 39.851 40.800 -1.486 0.000 0.915 49 D HN 0.310 nan 8.370 nan 0.000 0.526 50 E N -0.610 119.463 120.200 -0.212 0.000 2.376 50 E HA 0.242 4.592 4.350 0.000 0.000 0.254 50 E C 1.224 177.815 176.600 -0.015 0.000 1.213 50 E CA -0.248 56.103 56.400 -0.081 0.000 0.945 50 E CB 1.013 30.698 29.700 -0.024 0.000 1.057 50 E HN 0.034 nan 8.360 nan 0.000 0.479 51 R N 0.268 120.778 120.500 0.017 0.000 2.316 51 R HA 0.110 4.450 4.340 0.000 0.000 0.201 51 R C -0.325 176.017 176.300 0.070 0.000 0.888 51 R CA -0.069 56.057 56.100 0.044 0.000 1.041 51 R CB 0.377 30.700 30.300 0.039 0.000 1.115 51 R HN 0.434 nan 8.270 nan 0.000 0.559 52 D N 0.316 120.767 120.400 0.086 0.000 2.329 52 D HA 0.003 4.643 4.640 0.000 0.000 0.246 52 D C 0.941 177.328 176.300 0.145 0.000 1.111 52 D CA -0.034 54.044 54.000 0.131 0.000 0.941 52 D CB 0.645 41.542 40.800 0.162 0.000 1.169 52 D HN 0.036 nan 8.370 nan 0.000 0.441 53 H N 0.400 119.514 119.070 0.073 0.000 2.390 53 H HA -0.131 4.426 4.556 0.000 0.000 0.298 53 H C -0.081 175.305 175.328 0.096 0.000 1.106 53 H CA 1.331 57.411 56.048 0.054 0.000 1.297 53 H CB 0.478 30.241 29.762 0.001 0.000 1.375 53 H HN 0.340 nan 8.280 nan 0.000 0.509 54 S N -1.726 114.080 115.700 0.177 0.000 2.550 54 S HA 0.353 4.823 4.470 0.000 0.000 0.270 54 S C 0.299 175.034 174.600 0.226 0.000 1.145 54 S CA -0.315 57.998 58.200 0.188 0.000 0.852 54 S CB 1.362 64.765 63.200 0.339 0.000 1.119 54 S HN 0.410 nan 8.310 nan 0.000 0.465 55 C N -0.383 119.054 119.300 0.228 0.000 4.027 55 C HA 0.590 5.050 4.460 0.000 0.000 0.351 55 C C -0.594 174.551 174.990 0.258 0.000 1.634 55 C CA -0.399 58.748 59.018 0.215 0.000 1.897 55 C CB -1.365 26.479 27.740 0.174 0.000 2.949 55 C HN 0.862 nan 8.230 nan 0.000 0.684 56 Y N 1.417 121.780 120.300 0.105 0.000 2.330 56 Y HA 0.735 5.285 4.550 0.000 0.000 0.324 56 Y C -1.286 174.605 175.900 -0.014 0.000 1.093 56 Y CA -0.988 57.135 58.100 0.038 0.000 1.103 56 Y CB 0.898 39.421 38.460 0.105 0.000 1.183 56 Y HN 0.201 nan 8.280 nan 0.000 0.433 57 I N 6.950 127.234 120.570 -0.477 0.000 2.474 57 I HA 0.521 4.692 4.170 0.000 0.000 0.294 57 I C -0.505 175.294 176.117 -0.530 0.000 1.005 57 I CA -0.765 60.243 61.300 -0.487 0.000 1.113 57 I CB 1.744 39.343 38.000 -0.669 0.000 1.289 57 I HN 0.510 nan 8.210 nan 0.000 0.436 58 I N 2.704 123.090 120.570 -0.307 0.000 2.530 58 I HA 0.776 4.946 4.170 0.000 0.000 0.297 58 I C -0.581 175.433 176.117 -0.171 0.000 1.011 58 I CA -0.752 60.413 61.300 -0.225 0.000 1.107 58 I CB 1.884 39.851 38.000 -0.055 0.000 1.285 58 I HN 0.651 nan 8.210 nan 0.000 0.436 59 R N 4.640 125.053 120.500 -0.145 0.000 2.514 59 R HA 0.309 4.649 4.340 0.000 0.000 0.296 59 R C -0.941 175.329 176.300 -0.049 0.000 1.012 59 R CA -0.514 55.528 56.100 -0.098 0.000 0.897 59 R CB 1.884 32.111 30.300 -0.123 0.000 1.184 59 R HN 0.914 nan 8.270 nan 0.000 0.440 60 E N 3.058 123.248 120.200 -0.017 0.000 2.415 60 E HA 0.304 4.654 4.350 0.000 0.000 0.263 60 E C -1.207 175.388 176.600 -0.009 0.000 0.995 60 E CA 0.294 56.693 56.400 -0.001 0.000 0.915 60 E CB 0.903 30.610 29.700 0.011 0.000 0.951 60 E HN 0.656 nan 8.360 nan 0.000 0.449 61 A N 3.881 126.697 122.820 -0.007 0.000 2.567 61 A HA 0.288 4.608 4.320 0.000 0.000 0.289 61 A C -0.356 177.226 177.584 -0.003 0.000 1.177 61 A CA -0.646 51.387 52.037 -0.007 0.000 0.694 61 A CB 1.195 20.186 19.000 -0.014 0.000 1.292 61 A HN 0.667 nan 8.150 nan 0.000 0.425 62 D N 0.299 120.697 120.400 -0.002 0.000 2.289 62 D HA 0.119 4.759 4.640 0.000 0.000 0.207 62 D C 0.659 176.957 176.300 -0.004 0.000 0.966 62 D CA 2.030 56.029 54.000 -0.002 0.000 0.868 62 D CB 0.252 41.052 40.800 -0.000 0.000 0.943 62 D HN 0.726 nan 8.370 nan 0.000 0.514 63 T N -2.098 112.454 114.554 -0.004 0.000 2.893 63 T HA 0.762 5.112 4.350 0.000 0.000 0.293 63 T C -0.070 174.628 174.700 -0.005 0.000 1.027 63 T CA -1.014 61.084 62.100 -0.003 0.000 0.988 63 T CB 2.524 71.393 68.868 0.002 0.000 1.043 63 T HN -0.029 nan 8.240 nan 0.000 0.461 64 A N 1.492 124.310 122.820 -0.004 0.000 2.310 64 A HA 0.955 5.275 4.320 0.000 0.000 0.260 64 A C 1.031 178.616 177.584 0.000 0.000 1.112 64 A CA 0.274 52.311 52.037 0.000 0.000 0.804 64 A CB -0.469 18.533 19.000 0.005 0.000 1.081 64 A HN 2.377 nan 8.150 nan 0.000 0.499 65 G N -1.724 107.076 108.800 0.001 0.000 2.331 65 G HA2 0.292 4.252 3.960 0.000 0.000 0.402 65 G HA3 0.292 4.252 3.960 0.000 0.000 0.402 65 G C -0.962 173.921 174.900 -0.029 0.000 1.275 65 G CA -0.254 44.845 45.100 -0.002 0.000 1.003 65 G HN 1.432 nan 8.290 nan 0.000 0.500 66 I N 0.570 121.129 120.570 -0.019 0.000 2.377 66 I HA 0.443 4.613 4.170 0.000 0.000 0.293 66 I C 0.429 176.518 176.117 -0.046 0.000 0.987 66 I CA -1.063 60.203 61.300 -0.058 0.000 1.185 66 I CB 1.391 39.379 38.000 -0.020 0.000 1.341 66 I HN 0.580 nan 8.210 nan 0.000 0.455 67 D N 6.879 127.188 120.400 -0.153 0.000 2.149 67 D HA 0.063 4.703 4.640 0.000 0.000 0.206 67 D C -0.414 175.947 176.300 0.102 0.000 0.967 67 D CA 1.679 55.640 54.000 -0.065 0.000 0.848 67 D CB 0.220 40.918 40.800 -0.169 0.000 0.998 67 D HN 0.418 nan 8.370 nan 0.000 0.474 68 F N -2.261 117.709 119.950 0.034 0.000 2.744 68 F HA 0.502 5.029 4.527 0.000 0.000 0.311 68 F C -1.793 174.097 175.800 0.149 0.000 1.144 68 F CA -1.741 56.311 58.000 0.086 0.000 0.938 68 F CB 0.818 39.851 39.000 0.055 0.000 1.292 68 F HN -0.270 nan 8.300 nan 0.000 0.444 69 F N 1.360 121.461 119.950 0.250 0.000 2.477 69 F HA 0.817 5.345 4.527 0.000 0.000 0.335 69 F C -0.047 175.786 175.800 0.054 0.000 1.130 69 F CA -0.587 57.455 58.000 0.070 0.000 0.948 69 F CB 1.782 40.738 39.000 -0.073 0.000 1.154 69 F HN 0.933 nan 8.300 nan 0.000 0.439 70 G N 4.729 113.260 108.800 -0.448 0.000 2.448 70 G HA2 0.602 4.562 3.960 0.000 0.000 0.324 70 G HA3 0.602 4.562 3.960 0.000 0.000 0.324 70 G C -1.977 172.518 174.900 -0.674 0.000 1.203 70 G CA -0.501 44.359 45.100 -0.399 0.000 0.954 70 G HN 0.461 nan 8.290 nan 0.000 0.480 71 F N 0.310 120.212 119.950 -0.079 0.000 2.495 71 F HA 0.497 5.025 4.527 0.000 0.000 0.327 71 F C 0.593 176.155 175.800 -0.396 0.000 1.103 71 F CA -0.837 57.093 58.000 -0.115 0.000 0.949 71 F CB 2.611 41.677 39.000 0.110 0.000 1.142 71 F HN 0.255 nan 8.300 nan 0.000 0.457 72 K N 3.060 123.212 120.400 -0.414 0.000 2.205 72 K HA 0.620 4.940 4.320 0.000 0.000 0.279 72 K C -0.790 175.640 176.600 -0.283 0.000 1.027 72 K CA -0.532 55.273 56.287 -0.802 0.000 0.932 72 K CB 1.101 33.209 32.500 -0.652 0.000 1.032 72 K HN 0.597 nan 8.250 nan 0.000 0.466 73 V N 2.024 121.797 119.914 -0.236 0.000 3.093 73 V HA 0.260 4.381 4.120 0.000 0.000 0.320 73 V C 1.220 177.273 176.094 -0.068 0.000 1.093 73 V CA -0.909 61.339 62.300 -0.086 0.000 1.016 73 V CB 1.331 33.135 31.823 -0.031 0.000 1.096 73 V HN 0.899 nan 8.190 nan 0.000 0.452 74 L N 1.317 122.520 121.223 -0.033 0.000 1.997 74 L HA 0.006 4.346 4.340 0.000 0.000 0.216 74 L C 0.675 177.539 176.870 -0.009 0.000 1.074 74 L CA 2.897 57.726 54.840 -0.018 0.000 0.763 74 L CB -0.773 41.282 42.059 -0.007 0.000 0.890 74 L HN 1.225 nan 8.230 nan 0.000 0.434 75 D N -5.318 115.081 120.400 -0.002 0.000 2.713 75 D HA 0.170 4.810 4.640 0.000 0.000 0.306 75 D C 0.340 176.651 176.300 0.018 0.000 1.299 75 D CA -0.594 53.412 54.000 0.010 0.000 0.823 75 D CB 0.464 41.271 40.800 0.012 0.000 1.353 75 D HN -0.174 nan 8.370 nan 0.000 0.447 76 K N -0.229 120.186 120.400 0.025 0.000 2.063 76 K HA -0.069 4.251 4.320 0.000 0.000 0.208 76 K C 1.961 178.575 176.600 0.023 0.000 1.048 76 K CA 1.767 58.072 56.287 0.030 0.000 0.928 76 K CB -0.381 32.138 32.500 0.030 0.000 0.713 76 K HN 0.448 nan 8.250 nan 0.000 0.442 77 A N 0.991 123.821 122.820 0.017 0.000 1.883 77 A HA -0.189 4.131 4.320 0.000 0.000 0.217 77 A C 2.258 179.848 177.584 0.011 0.000 1.186 77 A CA 2.208 54.253 52.037 0.013 0.000 0.624 77 A CB -1.117 17.890 19.000 0.010 0.000 0.822 77 A HN 0.279 nan 8.150 nan 0.000 0.444 78 T N 0.068 114.628 114.554 0.010 0.000 2.720 78 T HA -0.150 4.200 4.350 0.000 0.000 0.268 78 T C 1.829 176.535 174.700 0.010 0.000 1.037 78 T CA 1.513 63.618 62.100 0.007 0.000 1.144 78 T CB -0.397 68.474 68.868 0.004 0.000 0.864 78 T HN 0.336 nan 8.240 nan 0.000 0.444 79 L N 1.537 122.771 121.223 0.018 0.000 2.012 79 L HA -0.094 4.246 4.340 0.000 0.000 0.210 79 L C 2.410 179.294 176.870 0.023 0.000 1.073 79 L CA 1.826 56.684 54.840 0.030 0.000 0.748 79 L CB -0.565 41.523 42.059 0.048 0.000 0.891 79 L HN 0.055 nan 8.230 nan 0.000 0.431 80 E N 0.079 120.290 120.200 0.019 0.000 2.058 80 E HA -0.309 4.041 4.350 0.000 0.000 0.194 80 E C 2.185 178.786 176.600 0.002 0.000 0.997 80 E CA 1.668 58.075 56.400 0.012 0.000 0.801 80 E CB -0.343 29.364 29.700 0.012 0.000 0.746 80 E HN 0.552 nan 8.360 nan 0.000 0.450 81 K N 0.596 120.996 120.400 -0.000 0.000 2.057 81 K HA -0.125 4.195 4.320 0.000 0.000 0.207 81 K C 2.147 178.734 176.600 -0.022 0.000 1.049 81 K CA 0.833 57.115 56.287 -0.008 0.000 0.931 81 K CB -0.113 32.384 32.500 -0.005 0.000 0.714 81 K HN -0.014 nan 8.250 nan 0.000 0.440 82 L N 1.628 122.837 121.223 -0.023 0.000 2.017 82 L HA -0.198 4.143 4.340 0.000 0.000 0.208 82 L C 2.239 179.062 176.870 -0.080 0.000 1.073 82 L CA 1.969 56.779 54.840 -0.051 0.000 0.745 82 L CB -1.390 40.651 42.059 -0.029 0.000 0.894 82 L HN 0.456 nan 8.230 nan 0.000 0.432 83 D N -0.182 120.190 120.400 -0.046 0.000 2.104 83 D HA -0.178 4.462 4.640 0.000 0.000 0.194 83 D C 2.113 178.377 176.300 -0.061 0.000 0.994 83 D CA 1.623 55.591 54.000 -0.053 0.000 0.830 83 D CB 0.269 41.064 40.800 -0.008 0.000 0.959 83 D HN 0.229 nan 8.370 nan 0.000 0.452 84 A N 0.629 123.427 122.820 -0.038 0.000 1.883 84 A HA -0.203 4.117 4.320 0.000 0.000 0.217 84 A C 1.973 179.534 177.584 -0.038 0.000 1.186 84 A CA 2.142 54.161 52.037 -0.029 0.000 0.624 84 A CB -0.690 18.299 19.000 -0.017 0.000 0.822 84 A HN 0.219 nan 8.150 nan 0.000 0.444 85 D N -0.063 120.307 120.400 -0.049 0.000 2.144 85 D HA -0.097 4.543 4.640 0.000 0.000 0.199 85 D C 1.898 178.154 176.300 -0.073 0.000 0.984 85 D CA 0.901 54.872 54.000 -0.048 0.000 0.834 85 D CB -0.358 40.407 40.800 -0.059 0.000 0.955 85 D HN 0.462 nan 8.370 nan 0.000 0.465 86 L N 0.456 121.586 121.223 -0.154 0.000 2.056 86 L HA -0.188 4.152 4.340 0.000 0.000 0.207 86 L C 2.546 179.351 176.870 -0.108 0.000 1.078 86 L CA 1.149 55.841 54.840 -0.247 0.000 0.749 86 L CB -0.278 41.513 42.059 -0.448 0.000 0.901 86 L HN 0.009 nan 8.230 nan 0.000 0.433 87 Q N -0.467 119.289 119.800 -0.074 0.000 2.046 87 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 87 Q C 2.462 178.461 176.000 -0.001 0.000 0.975 87 Q CA 1.479 57.264 55.803 -0.030 0.000 0.836 87 Q CB -0.299 28.423 28.738 -0.026 0.000 0.896 87 Q HN 0.549 nan 8.270 nan 0.000 0.428 88 A N 0.364 123.186 122.820 0.004 0.000 1.978 88 A HA -0.237 4.083 4.320 0.000 0.000 0.220 88 A C 1.876 179.478 177.584 0.029 0.000 1.170 88 A CA 1.378 53.421 52.037 0.010 0.000 0.636 88 A CB -0.854 18.153 19.000 0.012 0.000 0.810 88 A HN 0.509 nan 8.150 nan 0.000 0.448 89 Y N -0.253 119.998 120.300 -0.080 0.000 2.333 89 Y HA 0.119 4.669 4.550 0.000 0.000 0.290 89 Y C 1.712 177.572 175.900 -0.067 0.000 1.144 89 Y CA 1.599 59.651 58.100 -0.080 0.000 1.228 89 Y CB -0.012 38.379 38.460 -0.115 0.000 0.985 89 Y HN 0.485 nan 8.280 nan 0.000 0.542 90 G N -0.763 108.052 108.800 0.025 0.000 2.198 90 G HA2 -0.160 3.800 3.960 0.000 0.000 0.156 90 G HA3 -0.160 3.800 3.960 0.000 0.000 0.156 90 G C -0.242 174.676 174.900 0.030 0.000 1.012 90 G CA -0.039 45.044 45.100 -0.028 0.000 0.692 90 G HN 0.222 nan 8.290 nan 0.000 0.492 91 L N 1.872 123.132 121.223 0.061 0.000 2.399 91 L HA 0.667 5.007 4.340 0.000 0.000 0.265 91 L C 1.013 177.891 176.870 0.014 0.000 1.089 91 L CA -0.381 54.482 54.840 0.038 0.000 0.802 91 L CB 1.510 43.549 42.059 -0.033 0.000 1.180 91 L HN 0.284 nan 8.230 nan 0.000 0.454 92 T N -1.903 112.678 114.554 0.045 0.000 2.829 92 T HA 0.539 4.889 4.350 0.000 0.000 0.282 92 T C -0.110 174.634 174.700 0.073 0.000 0.990 92 T CA -0.766 61.361 62.100 0.045 0.000 1.028 92 T CB 1.354 70.253 68.868 0.052 0.000 0.951 92 T HN 0.688 nan 8.240 nan 0.000 0.460 93 T N -0.435 114.151 114.554 0.054 0.000 2.885 93 T HA 0.670 5.020 4.350 0.000 0.000 0.285 93 T C -0.513 174.231 174.700 0.072 0.000 1.019 93 T CA -0.782 61.370 62.100 0.086 0.000 1.010 93 T CB 1.630 70.522 68.868 0.040 0.000 1.022 93 T HN 0.590 nan 8.240 nan 0.000 0.466 94 T N 2.193 116.798 114.554 0.086 0.000 2.812 94 T HA 0.533 4.883 4.350 0.000 0.000 0.282 94 T C -0.305 174.421 174.700 0.044 0.000 0.990 94 T CA -0.718 61.413 62.100 0.052 0.000 0.960 94 T CB 1.366 70.258 68.868 0.041 0.000 0.948 94 T HN 0.622 nan 8.240 nan 0.000 0.438 95 R N 2.685 123.204 120.500 0.031 0.000 2.202 95 R HA 0.495 4.835 4.340 0.000 0.000 0.334 95 R C -0.861 175.443 176.300 0.008 0.000 1.036 95 R CA -0.508 55.608 56.100 0.026 0.000 0.878 95 R CB -0.111 30.205 30.300 0.026 0.000 1.067 95 R HN 0.453 nan 8.270 nan 0.000 0.457 96 I N 7.865 128.432 120.570 -0.005 0.000 2.365 96 I HA 0.283 4.453 4.170 0.000 0.000 0.291 96 I C -1.776 174.332 176.117 -0.015 0.000 1.004 96 I CA -2.315 58.969 61.300 -0.027 0.000 1.311 96 I CB 1.227 39.182 38.000 -0.074 0.000 1.401 96 I HN 0.568 nan 8.210 nan 0.000 0.491 97 P HA 0.147 nan 4.420 nan 0.000 0.272 97 P C -0.685 176.605 177.300 -0.016 0.000 1.223 97 P CA -0.446 62.648 63.100 -0.010 0.000 0.784 97 P CB 0.670 32.365 31.700 -0.010 0.000 0.923 98 A N 1.491 124.305 122.820 -0.011 0.000 2.483 98 A HA 0.436 4.756 4.320 0.000 0.000 0.238 98 A C 1.527 179.091 177.584 -0.033 0.000 1.070 98 A CA 0.763 52.788 52.037 -0.019 0.000 0.770 98 A CB -1.352 17.642 19.000 -0.010 0.000 1.008 98 A HN 0.880 nan 8.150 nan 0.000 0.497 99 G N 0.102 108.872 108.800 -0.050 0.000 2.253 99 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 99 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 99 G C 1.066 175.938 174.900 -0.047 0.000 0.998 99 G CA 0.838 45.902 45.100 -0.060 0.000 0.621 99 G HN 0.851 nan 8.290 nan 0.000 0.524 100 E N 0.140 120.319 120.200 -0.034 0.000 2.209 100 E HA -0.015 4.335 4.350 0.000 0.000 0.196 100 E C 1.077 177.679 176.600 0.004 0.000 0.993 100 E CA 0.897 57.285 56.400 -0.019 0.000 0.819 100 E CB -0.079 29.604 29.700 -0.028 0.000 0.745 100 E HN 0.619 nan 8.360 nan 0.000 0.477 101 M N 0.861 120.455 119.600 -0.010 0.000 2.253 101 M HA 0.262 4.743 4.480 0.000 0.000 0.314 101 M C -0.570 175.680 176.300 -0.083 0.000 1.019 101 M CA -0.706 54.623 55.300 0.049 0.000 0.932 101 M CB 2.160 34.785 32.600 0.043 0.000 1.606 101 M HN -0.148 nan 8.290 nan 0.000 0.430 102 L N 4.744 125.829 121.223 -0.231 0.000 2.653 102 L HA -0.135 4.205 4.340 0.000 0.000 0.288 102 L C 0.815 177.399 176.870 -0.476 0.000 1.243 102 L CA 0.394 54.953 54.840 -0.468 0.000 0.906 102 L CB 0.018 41.559 42.059 -0.863 0.000 1.154 102 L HN 0.775 nan 8.230 nan 0.000 0.498 103 E N 0.193 120.142 120.200 -0.418 0.000 2.805 103 E HA -0.204 4.146 4.350 0.000 0.000 0.266 103 E C -0.089 176.390 176.600 -0.201 0.000 1.092 103 E CA 1.208 57.386 56.400 -0.370 0.000 0.781 103 E CB -1.731 27.555 29.700 -0.689 0.000 1.379 103 E HN 0.736 nan 8.360 nan 0.000 0.433 104 T N -0.064 114.397 114.554 -0.155 0.000 2.807 104 T HA 0.568 4.919 4.350 0.000 0.000 0.279 104 T C 0.738 175.398 174.700 -0.066 0.000 0.993 104 T CA -0.121 61.913 62.100 -0.111 0.000 0.970 104 T CB 2.014 70.794 68.868 -0.147 0.000 0.950 104 T HN 0.228 nan 8.240 nan 0.000 0.441 105 G N 1.486 110.279 108.800 -0.012 0.000 2.631 105 G HA2 0.371 4.331 3.960 0.000 0.000 0.271 105 G HA3 0.371 4.331 3.960 0.000 0.000 0.271 105 G C 0.056 174.971 174.900 0.025 0.000 1.302 105 G CA -0.677 44.439 45.100 0.028 0.000 1.002 105 G HN 0.872 nan 8.290 nan 0.000 0.519 106 E N -0.993 119.231 120.200 0.041 0.000 2.422 106 E HA 0.347 4.697 4.350 0.000 0.000 0.260 106 E C -0.367 176.278 176.600 0.075 0.000 1.108 106 E CA 0.069 56.491 56.400 0.037 0.000 0.943 106 E CB 0.681 30.401 29.700 0.034 0.000 0.961 106 E HN 0.386 nan 8.360 nan 0.000 0.443 107 R N 1.134 121.667 120.500 0.056 0.000 2.744 107 R HA 0.414 4.754 4.340 0.000 0.000 0.279 107 R C -1.327 175.024 176.300 0.084 0.000 0.977 107 R CA -1.006 55.153 56.100 0.098 0.000 0.906 107 R CB 2.415 32.753 30.300 0.064 0.000 1.197 107 R HN 0.368 nan 8.270 nan 0.000 0.463 108 V N 2.945 122.939 119.914 0.132 0.000 2.348 108 V HA 0.355 4.475 4.120 0.000 0.000 0.270 108 V C 0.115 176.333 176.094 0.207 0.000 1.037 108 V CA -0.372 62.016 62.300 0.147 0.000 0.872 108 V CB 0.937 32.850 31.823 0.150 0.000 1.002 108 V HN 0.568 nan 8.190 nan 0.000 0.464 109 R N 5.250 125.848 120.500 0.163 0.000 2.664 109 R HA 0.791 5.131 4.340 0.000 0.000 0.286 109 R C -1.299 175.168 176.300 0.279 0.000 0.967 109 R CA -0.449 55.732 56.100 0.134 0.000 0.933 109 R CB 1.679 31.968 30.300 -0.018 0.000 1.146 109 R HN 0.646 nan 8.270 nan 0.000 0.468 110 F N -0.757 119.221 119.950 0.047 0.000 2.686 110 F HA 0.437 4.964 4.527 0.000 0.000 0.311 110 F C -1.383 174.465 175.800 0.081 0.000 1.128 110 F CA -1.164 56.864 58.000 0.047 0.000 0.946 110 F CB 1.439 40.452 39.000 0.021 0.000 1.336 110 F HN 0.440 nan 8.300 nan 0.000 0.457 111 E N 2.416 122.746 120.200 0.217 0.000 2.151 111 E HA 0.530 4.880 4.350 0.000 0.000 0.275 111 E C -1.291 175.438 176.600 0.215 0.000 0.936 111 E CA -0.715 55.767 56.400 0.136 0.000 0.777 111 E CB 1.408 31.175 29.700 0.112 0.000 1.108 111 E HN 0.735 nan 8.360 nan 0.000 0.401 112 L N 5.392 126.727 121.223 0.187 0.000 2.456 112 L HA 0.252 4.592 4.340 0.000 0.000 0.257 112 L C -1.613 175.349 176.870 0.152 0.000 1.162 112 L CA -1.841 53.125 54.840 0.210 0.000 0.808 112 L CB 0.561 42.764 42.059 0.240 0.000 1.136 112 L HN 0.551 nan 8.230 nan 0.000 0.466 113 P HA -0.119 nan 4.420 nan 0.000 0.225 113 P C 1.042 178.393 177.300 0.084 0.000 1.148 113 P CA 0.847 63.997 63.100 0.083 0.000 0.779 113 P CB 0.171 31.908 31.700 0.062 0.000 0.780 114 S N -2.602 113.176 115.700 0.131 0.000 2.593 114 S HA 0.286 4.756 4.470 0.000 0.000 0.217 114 S C 1.742 176.363 174.600 0.035 0.000 0.966 114 S CA 0.486 58.795 58.200 0.182 0.000 0.914 114 S CB -0.831 62.613 63.200 0.407 0.000 0.776 114 S HN 0.274 nan 8.310 nan 0.000 0.523 115 G N 0.797 109.610 108.800 0.022 0.000 2.213 115 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 115 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 115 G C -0.117 174.711 174.900 -0.121 0.000 0.991 115 G CA 0.025 45.075 45.100 -0.083 0.000 0.629 115 G HN 0.700 nan 8.290 nan 0.000 0.517 116 H N 0.092 119.251 119.070 0.147 0.000 2.629 116 H HA 0.631 5.187 4.556 0.000 0.000 0.357 116 H C 0.736 176.127 175.328 0.104 0.000 1.121 116 H CA -0.106 56.028 56.048 0.143 0.000 1.406 116 H CB 0.819 30.699 29.762 0.197 0.000 1.456 116 H HN 0.243 nan 8.280 nan 0.000 0.579 117 L N 3.637 124.986 121.223 0.210 0.000 2.264 117 L HA 0.279 4.619 4.340 0.000 0.000 0.289 117 L C -0.496 176.414 176.870 0.067 0.000 1.044 117 L CA -0.484 54.413 54.840 0.095 0.000 0.807 117 L CB 0.585 42.728 42.059 0.141 0.000 1.192 117 L HN 0.411 nan 8.230 nan 0.000 0.425 118 I N 2.807 123.215 120.570 -0.271 0.000 2.562 118 I HA 0.452 4.622 4.170 0.000 0.000 0.301 118 I C 0.009 175.936 176.117 -0.317 0.000 1.003 118 I CA -0.567 60.568 61.300 -0.275 0.000 1.127 118 I CB 1.944 39.623 38.000 -0.534 0.000 1.304 118 I HN 0.647 nan 8.210 nan 0.000 0.446 119 E N 4.461 124.684 120.200 0.039 0.000 2.288 119 E HA 0.653 5.003 4.350 0.000 0.000 0.268 119 E C -1.553 175.215 176.600 0.279 0.000 0.885 119 E CA -0.926 55.550 56.400 0.126 0.000 0.767 119 E CB 3.024 32.779 29.700 0.092 0.000 1.220 119 E HN 0.121 nan 8.360 nan 0.000 0.427 120 L N 2.322 123.724 121.223 0.297 0.000 2.386 120 L HA 0.516 4.856 4.340 0.000 0.000 0.271 120 L C -1.066 175.980 176.870 0.293 0.000 0.993 120 L CA -0.936 54.071 54.840 0.279 0.000 0.819 120 L CB 0.888 43.091 42.059 0.239 0.000 1.294 120 L HN 0.567 nan 8.230 nan 0.000 0.414 121 Y N 0.374 120.725 120.300 0.084 0.000 2.638 121 Y HA 0.803 5.353 4.550 0.000 0.000 0.335 121 Y C -0.260 175.676 175.900 0.060 0.000 1.155 121 Y CA -0.883 57.257 58.100 0.065 0.000 1.046 121 Y CB 1.502 40.003 38.460 0.068 0.000 1.303 121 Y HN 0.433 nan 8.280 nan 0.000 0.460 122 A N 0.291 123.211 122.820 0.166 0.000 2.390 122 A HA 0.435 4.756 4.320 0.000 0.000 0.225 122 A C -0.385 177.288 177.584 0.148 0.000 1.232 122 A CA 0.062 52.130 52.037 0.051 0.000 0.964 122 A CB 0.077 19.105 19.000 0.047 0.000 1.064 122 A HN 0.673 nan 8.150 nan 0.000 0.525 123 E N 0.178 120.559 120.200 0.301 0.000 2.165 123 E HA 0.597 4.947 4.350 0.000 0.000 0.266 123 E C -0.871 175.898 176.600 0.283 0.000 0.889 123 E CA -0.225 56.315 56.400 0.232 0.000 0.756 123 E CB 1.565 31.344 29.700 0.132 0.000 1.131 123 E HN 0.203 nan 8.360 nan 0.000 0.411 124 K N 1.547 122.082 120.400 0.224 0.000 2.571 124 K HA 0.315 4.635 4.320 0.000 0.000 0.252 124 K C -1.319 175.353 176.600 0.120 0.000 0.956 124 K CA -0.469 55.926 56.287 0.180 0.000 0.822 124 K CB 1.290 33.997 32.500 0.345 0.000 1.286 124 K HN 0.413 nan 8.250 nan 0.000 0.439 125 T N 2.569 117.157 114.554 0.056 0.000 2.934 125 T HA -0.009 4.341 4.350 0.000 0.000 0.306 125 T C -0.040 174.718 174.700 0.097 0.000 1.042 125 T CA -0.086 62.040 62.100 0.044 0.000 1.145 125 T CB 0.099 68.948 68.868 -0.032 0.000 0.982 125 T HN 0.642 nan 8.240 nan 0.000 0.544 126 C N 5.238 124.585 119.300 0.079 0.000 2.325 126 C HA 0.512 4.972 4.460 0.000 0.000 0.347 126 C C 1.585 176.622 174.990 0.079 0.000 1.263 126 C CA -0.478 58.589 59.018 0.083 0.000 1.806 126 C CB -1.428 26.350 27.740 0.064 0.000 2.405 126 C HN 0.845 nan 8.230 nan 0.000 0.537 127 V N 4.300 124.269 119.914 0.093 0.000 3.643 127 V HA 0.621 4.741 4.120 0.000 0.000 0.280 127 V C 1.052 177.187 176.094 0.068 0.000 1.351 127 V CA 0.753 63.103 62.300 0.084 0.000 1.073 127 V CB -1.058 30.826 31.823 0.103 0.000 0.863 127 V HN 1.899 nan 8.190 nan 0.000 0.436 128 G N 2.375 111.215 108.800 0.068 0.000 2.712 128 G HA2 -0.220 3.740 3.960 0.000 0.000 0.683 128 G HA3 -0.220 3.740 3.960 0.000 0.000 0.683 128 G C -0.076 174.873 174.900 0.082 0.000 1.320 128 G CA -0.012 45.128 45.100 0.068 0.000 0.847 128 G HN 1.074 nan 8.290 nan 0.000 0.553 129 N N -0.173 118.589 118.700 0.103 0.000 2.273 129 N HA 0.411 5.152 4.740 0.000 0.000 0.231 129 N C 1.460 177.111 175.510 0.234 0.000 1.134 129 N CA 0.457 53.603 53.050 0.161 0.000 0.856 129 N CB 0.782 39.352 38.487 0.137 0.000 1.068 129 N HN 2.297 nan 8.380 nan 0.000 0.510 130 G N 0.777 109.667 108.800 0.150 0.000 2.162 130 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 130 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 130 G C -0.108 174.854 174.900 0.104 0.000 0.976 130 G CA 0.317 45.491 45.100 0.123 0.000 0.655 130 G HN 0.412 nan 8.290 nan 0.000 0.533 131 I N 0.840 121.480 120.570 0.117 0.000 2.530 131 I HA 0.492 4.662 4.170 0.000 0.000 0.297 131 I C 0.960 177.112 176.117 0.059 0.000 1.011 131 I CA -0.845 60.506 61.300 0.086 0.000 1.107 131 I CB 1.914 39.987 38.000 0.121 0.000 1.285 131 I HN 0.135 nan 8.210 nan 0.000 0.436 132 S N 2.896 118.616 115.700 0.034 0.000 2.560 132 S HA -0.072 4.398 4.470 0.000 0.000 0.276 132 S C 1.000 175.618 174.600 0.031 0.000 1.350 132 S CA 0.195 58.410 58.200 0.025 0.000 1.024 132 S CB 0.583 63.789 63.200 0.011 0.000 0.864 132 S HN 0.791 nan 8.310 nan 0.000 0.536 133 E N 1.615 121.832 120.200 0.027 0.000 2.474 133 E HA 0.145 4.495 4.350 0.000 0.000 0.194 133 E C -0.070 176.543 176.600 0.022 0.000 1.041 133 E CA -0.017 56.400 56.400 0.028 0.000 0.874 133 E CB 0.486 30.202 29.700 0.027 0.000 0.914 133 E HN 0.383 nan 8.360 nan 0.000 0.498 134 V N 1.742 121.665 119.914 0.016 0.000 2.448 134 V HA 0.223 4.343 4.120 0.000 0.000 0.295 134 V C -1.020 175.077 176.094 0.006 0.000 1.025 134 V CA -0.711 61.596 62.300 0.011 0.000 0.859 134 V CB 1.272 33.100 31.823 0.008 0.000 0.988 134 V HN 0.338 nan 8.190 nan 0.000 0.431 135 N N 4.543 123.246 118.700 0.005 0.000 2.714 135 N HA -0.107 4.633 4.740 0.000 0.000 0.253 135 N C -2.222 173.285 175.510 -0.004 0.000 1.024 135 N CA 0.984 54.033 53.050 -0.001 0.000 0.726 135 N CB -1.117 37.365 38.487 -0.007 0.000 0.908 135 N HN 0.751 nan 8.380 nan 0.000 0.542 136 P HA 0.296 nan 4.420 nan 0.000 0.271 136 P C -0.087 177.210 177.300 -0.005 0.000 1.216 136 P CA -0.135 62.971 63.100 0.011 0.000 0.771 136 P CB 0.908 32.629 31.700 0.035 0.000 0.864 137 A N 5.570 128.370 122.820 -0.034 0.000 2.272 137 A HA 0.421 4.742 4.320 0.000 0.000 0.275 137 A C -0.897 176.666 177.584 -0.036 0.000 1.096 137 A CA -1.134 50.846 52.037 -0.095 0.000 0.822 137 A CB -0.615 18.260 19.000 -0.208 0.000 1.088 137 A HN 0.478 nan 8.150 nan 0.000 0.495 138 P HA 0.014 nan 4.420 nan 0.000 0.222 138 P C -0.049 177.456 177.300 0.340 0.000 1.153 138 P CA 1.216 64.402 63.100 0.143 0.000 0.798 138 P CB 0.068 31.888 31.700 0.200 0.000 0.796 139 W N -0.070 121.282 121.300 0.087 0.000 2.881 139 W HA 0.383 5.043 4.660 0.000 0.000 0.380 139 W C -1.640 174.800 176.519 -0.132 0.000 1.170 139 W CA -0.663 56.664 57.345 -0.029 0.000 1.171 139 W CB -0.157 29.239 29.460 -0.107 0.000 1.464 139 W HN -0.066 nan 8.180 nan 0.000 0.574 140 N N -1.187 117.554 118.700 0.069 0.000 3.344 140 N HA 0.526 5.266 4.740 0.000 0.000 0.296 140 N C 0.549 176.122 175.510 0.106 0.000 1.571 140 N CA -0.073 52.965 53.050 -0.020 0.000 0.844 140 N CB 0.441 38.873 38.487 -0.090 0.000 1.718 140 N HN 0.521 nan 8.380 nan 0.000 0.589 141 A N -0.395 122.445 122.820 0.033 0.000 1.971 141 A HA -0.294 4.026 4.320 0.000 0.000 0.222 141 A C 1.805 179.335 177.584 -0.090 0.000 1.182 141 A CA 2.123 54.170 52.037 0.017 0.000 0.649 141 A CB -1.247 17.759 19.000 0.009 0.000 0.818 141 A HN 0.706 nan 8.150 nan 0.000 0.458 142 Q N -0.883 118.797 119.800 -0.200 0.000 2.181 142 Q HA -0.230 4.110 4.340 0.000 0.000 0.205 142 Q C 2.046 177.693 176.000 -0.588 0.000 0.980 142 Q CA 1.662 57.280 55.803 -0.309 0.000 0.862 142 Q CB -0.261 28.316 28.738 -0.269 0.000 0.905 142 Q HN 0.909 nan 8.270 nan 0.000 0.429 143 R N 0.653 120.613 120.500 -0.900 0.000 2.339 143 R HA -0.053 4.288 4.340 0.000 0.000 0.199 143 R C 0.419 176.506 176.300 -0.355 0.000 1.018 143 R CA 0.857 56.483 56.100 -0.790 0.000 1.036 143 R CB 0.165 30.016 30.300 -0.748 0.000 0.899 143 R HN 0.226 nan 8.270 nan 0.000 0.473 144 E N -0.183 119.865 120.200 -0.253 0.000 2.693 144 E HA 0.016 4.366 4.350 0.000 0.000 0.214 144 E C -0.963 175.566 176.600 -0.119 0.000 0.990 144 E CA -0.262 56.030 56.400 -0.181 0.000 1.047 144 E CB 0.481 30.076 29.700 -0.175 0.000 1.039 144 E HN 0.390 nan 8.360 nan 0.000 0.475 145 H N 0.885 119.858 119.070 -0.161 0.000 2.820 145 H HA 0.345 4.901 4.556 0.000 0.000 0.278 145 H C 0.835 176.081 175.328 -0.137 0.000 1.142 145 H CA 0.850 56.822 56.048 -0.127 0.000 1.346 145 H CB 0.040 29.741 29.762 -0.102 0.000 1.438 145 H HN 0.315 nan 8.280 nan 0.000 0.473 146 G N 3.740 112.371 108.800 -0.282 0.000 2.601 146 G HA2 -0.349 3.612 3.960 0.000 0.000 0.261 146 G HA3 -0.349 3.612 3.960 0.000 0.000 0.261 146 G C 1.190 175.996 174.900 -0.156 0.000 1.289 146 G CA 0.098 45.059 45.100 -0.232 0.000 0.920 146 G HN 0.655 nan 8.290 nan 0.000 0.571 147 I N 1.256 121.725 120.570 -0.168 0.000 2.194 147 I HA 0.031 4.201 4.170 0.000 0.000 0.246 147 I C 2.294 178.386 176.117 -0.042 0.000 1.093 147 I CA 2.017 63.249 61.300 -0.113 0.000 1.355 147 I CB -0.700 37.224 38.000 -0.126 0.000 1.046 147 I HN 2.148 nan 8.210 nan 0.000 0.413 148 A N 0.377 123.192 122.820 -0.008 0.000 2.546 148 A HA -0.119 4.201 4.320 0.000 0.000 0.295 148 A C -1.958 175.778 177.584 0.254 0.000 1.455 148 A CA -0.104 52.031 52.037 0.163 0.000 0.730 148 A CB -2.203 16.868 19.000 0.118 0.000 1.111 148 A HN 0.311 nan 8.150 nan 0.000 0.411 149 P HA 0.354 nan 4.420 nan 0.000 0.272 149 P C 1.062 178.388 177.300 0.044 0.000 1.240 149 P CA -0.268 62.900 63.100 0.112 0.000 0.791 149 P CB 0.709 32.481 31.700 0.119 0.000 0.978 150 I N -0.535 120.014 120.570 -0.035 0.000 2.585 150 I HA -0.064 4.106 4.170 0.000 0.000 0.254 150 I C 1.234 177.240 176.117 -0.185 0.000 1.129 150 I CA 1.133 62.282 61.300 -0.251 0.000 1.455 150 I CB -0.082 37.810 38.000 -0.180 0.000 1.111 150 I HN 0.491 nan 8.210 nan 0.000 0.433 151 Q N 0.358 120.145 119.800 -0.022 0.000 2.578 151 Q HA 0.356 4.696 4.340 0.000 0.000 0.284 151 Q C -1.242 174.793 176.000 0.059 0.000 0.960 151 Q CA -0.954 54.855 55.803 0.010 0.000 0.809 151 Q CB 1.925 30.645 28.738 -0.030 0.000 1.462 151 Q HN -0.009 nan 8.270 nan 0.000 0.392 152 L N 2.076 123.304 121.223 0.008 0.000 2.385 152 L HA 0.219 4.559 4.340 0.000 0.000 0.281 152 L C 0.077 176.894 176.870 -0.088 0.000 1.106 152 L CA 0.949 55.694 54.840 -0.157 0.000 0.856 152 L CB 0.540 42.541 42.059 -0.096 0.000 1.186 152 L HN 0.938 nan 8.230 nan 0.000 0.453 153 D N 2.706 123.043 120.400 -0.106 0.000 2.216 153 D HA 0.024 4.664 4.640 0.000 0.000 0.208 153 D C 0.295 176.656 176.300 0.103 0.000 0.960 153 D CA 1.456 55.493 54.000 0.061 0.000 0.861 153 D CB 0.263 41.239 40.800 0.292 0.000 0.985 153 D HN 0.836 nan 8.370 nan 0.000 0.493 154 H N -2.828 116.210 119.070 -0.053 0.000 2.848 154 H HA 0.271 4.827 4.556 0.000 0.000 0.257 154 H C -1.272 173.917 175.328 -0.231 0.000 1.477 154 H CA -0.599 55.398 56.048 -0.085 0.000 1.143 154 H CB 0.047 29.644 29.762 -0.276 0.000 1.820 154 H HN 0.210 nan 8.280 nan 0.000 0.594 155 C N 0.646 119.737 119.300 -0.349 0.000 3.241 155 C HA 0.792 5.252 4.460 0.000 0.000 0.312 155 C C -1.104 173.519 174.990 -0.611 0.000 1.350 155 C CA -0.936 57.697 59.018 -0.643 0.000 1.415 155 C CB 1.539 28.687 27.740 -0.985 0.000 1.770 155 C HN 0.847 nan 8.230 nan 0.000 0.466 156 L N 2.460 123.232 121.223 -0.752 0.000 2.372 156 L HA 0.643 4.983 4.340 0.000 0.000 0.273 156 L C -1.629 174.910 176.870 -0.552 0.000 0.989 156 L CA -0.431 54.036 54.840 -0.622 0.000 0.841 156 L CB 1.354 43.154 42.059 -0.431 0.000 1.225 156 L HN 0.693 nan 8.230 nan 0.000 0.414 157 L N 5.018 125.807 121.223 -0.724 0.000 2.309 157 L HA 0.424 4.764 4.340 0.000 0.000 0.282 157 L C -0.675 176.153 176.870 -0.069 0.000 1.036 157 L CA -0.313 54.165 54.840 -0.603 0.000 0.806 157 L CB 1.182 42.466 42.059 -1.293 0.000 1.220 157 L HN 0.327 nan 8.230 nan 0.000 0.429 158 Y N 1.814 122.085 120.300 -0.048 0.000 2.353 158 Y HA 0.695 5.245 4.550 0.000 0.000 0.340 158 Y C 0.744 176.887 175.900 0.405 0.000 0.972 158 Y CA -0.939 57.224 58.100 0.106 0.000 1.157 158 Y CB 1.528 39.920 38.460 -0.114 0.000 1.157 158 Y HN 0.619 nan 8.280 nan 0.000 0.495 159 G N 4.750 113.842 108.800 0.487 0.000 2.660 159 G HA2 0.582 4.542 3.960 0.000 0.000 0.290 159 G HA3 0.582 4.542 3.960 0.000 0.000 0.290 159 G C -3.399 171.651 174.900 0.249 0.000 1.432 159 G CA -1.616 43.749 45.100 0.443 0.000 0.807 159 G HN 0.197 nan 8.290 nan 0.000 0.485 160 P HA 0.286 nan 4.420 nan 0.000 0.281 160 P C -0.474 176.865 177.300 0.064 0.000 1.264 160 P CA -0.354 62.797 63.100 0.084 0.000 0.824 160 P CB 1.207 32.938 31.700 0.052 0.000 1.092 161 N N -0.024 118.695 118.700 0.031 0.000 2.783 161 N HA -0.114 4.626 4.740 0.000 0.000 0.247 161 N C 0.896 176.396 175.510 -0.016 0.000 1.089 161 N CA 0.278 53.336 53.050 0.014 0.000 0.690 161 N CB -1.368 37.134 38.487 0.025 0.000 0.991 161 N HN 0.393 nan 8.380 nan 0.000 0.552 162 I N -0.174 120.379 120.570 -0.028 0.000 2.493 162 I HA -0.146 4.024 4.170 0.000 0.000 0.254 162 I C 2.534 178.590 176.117 -0.101 0.000 1.160 162 I CA 1.431 62.673 61.300 -0.096 0.000 1.445 162 I CB -1.174 36.792 38.000 -0.057 0.000 1.086 162 I HN 0.345 nan 8.210 nan 0.000 0.433 163 A N 0.630 123.424 122.820 -0.045 0.000 1.933 163 A HA -0.177 4.143 4.320 0.000 0.000 0.218 163 A C 2.202 179.776 177.584 -0.016 0.000 1.175 163 A CA 1.316 53.338 52.037 -0.024 0.000 0.628 163 A CB -0.438 18.560 19.000 -0.004 0.000 0.814 163 A HN 0.451 nan 8.150 nan 0.000 0.444 164 E N -0.214 119.980 120.200 -0.010 0.000 2.208 164 E HA -0.072 4.278 4.350 0.000 0.000 0.193 164 E C 2.014 178.609 176.600 -0.007 0.000 0.988 164 E CA 1.097 57.511 56.400 0.023 0.000 0.828 164 E CB -0.218 29.506 29.700 0.041 0.000 0.763 164 E HN 0.453 nan 8.360 nan 0.000 0.478 165 V N 1.565 121.422 119.914 -0.095 0.000 2.358 165 V HA -0.276 3.844 4.120 0.000 0.000 0.246 165 V C 2.591 178.620 176.094 -0.108 0.000 1.047 165 V CA 1.904 64.092 62.300 -0.186 0.000 1.035 165 V CB -0.570 30.896 31.823 -0.594 0.000 0.658 165 V HN 0.255 nan 8.190 nan 0.000 0.452 166 Q N 0.169 119.893 119.800 -0.127 0.000 2.096 166 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 166 Q C 2.370 178.381 176.000 0.019 0.000 0.982 166 Q CA 1.904 57.678 55.803 -0.048 0.000 0.850 166 Q CB -0.089 28.631 28.738 -0.030 0.000 0.901 166 Q HN 0.575 nan 8.270 nan 0.000 0.422 167 K N 0.139 120.548 120.400 0.016 0.000 2.009 167 K HA -0.171 4.149 4.320 0.000 0.000 0.210 167 K C 2.142 178.688 176.600 -0.090 0.000 1.049 167 K CA 1.754 58.062 56.287 0.035 0.000 0.929 167 K CB -0.256 32.319 32.500 0.126 0.000 0.714 167 K HN 0.305 nan 8.250 nan 0.000 0.440 168 I N 0.052 120.499 120.570 -0.205 0.000 2.163 168 I HA -0.299 3.871 4.170 0.000 0.000 0.243 168 I C 2.133 177.993 176.117 -0.429 0.000 1.085 168 I CA 1.515 62.502 61.300 -0.521 0.000 1.347 168 I CB -0.356 37.381 38.000 -0.438 0.000 1.044 168 I HN 0.060 nan 8.210 nan 0.000 0.408 169 F N 0.902 120.667 119.950 -0.308 0.000 2.186 169 F HA -0.195 4.332 4.527 0.000 0.000 0.299 169 F C 2.893 178.617 175.800 -0.126 0.000 1.090 169 F CA 1.887 59.666 58.000 -0.370 0.000 1.307 169 F CB -0.651 38.023 39.000 -0.543 0.000 1.019 169 F HN 0.171 nan 8.300 nan 0.000 0.489 170 T N -3.367 111.261 114.554 0.123 0.000 3.035 170 T HA 0.004 4.354 4.350 0.000 0.000 0.259 170 T C 1.497 176.252 174.700 0.093 0.000 1.078 170 T CA 0.878 63.077 62.100 0.165 0.000 1.132 170 T CB -0.190 68.773 68.868 0.158 0.000 0.900 170 T HN 0.293 nan 8.240 nan 0.000 0.480 171 E N 0.442 120.645 120.200 0.005 0.000 2.364 171 E HA 0.151 4.501 4.350 0.000 0.000 0.196 171 E C 1.767 178.324 176.600 -0.072 0.000 0.990 171 E CA 0.310 56.706 56.400 -0.006 0.000 0.886 171 E CB 0.524 30.244 29.700 0.034 0.000 0.866 171 E HN 0.388 nan 8.360 nan 0.000 0.493 172 V N 0.200 119.999 119.914 -0.193 0.000 2.911 172 V HA -0.021 4.099 4.120 0.000 0.000 0.237 172 V C 1.369 177.373 176.094 -0.150 0.000 1.156 172 V CA 0.361 62.525 62.300 -0.226 0.000 1.180 172 V CB 0.258 31.810 31.823 -0.452 0.000 0.932 172 V HN 0.120 nan 8.190 nan 0.000 0.483 173 L N 1.485 122.617 121.223 -0.151 0.000 2.591 173 L HA 0.438 4.778 4.340 0.000 0.000 0.228 173 L C 1.689 178.722 176.870 0.272 0.000 1.133 173 L CA 1.141 55.979 54.840 -0.003 0.000 0.880 173 L CB -1.001 40.926 42.059 -0.219 0.000 1.033 173 L HN 0.553 nan 8.230 nan 0.000 0.450 174 G N -1.182 107.746 108.800 0.212 0.000 2.198 174 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 174 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 174 G C 0.174 175.245 174.900 0.285 0.000 1.042 174 G CA 0.001 45.221 45.100 0.200 0.000 0.791 174 G HN 0.153 nan 8.290 nan 0.000 0.502 175 F N -0.399 119.625 119.950 0.123 0.000 2.457 175 F HA 0.808 5.335 4.527 0.000 0.000 0.330 175 F C 0.594 176.546 175.800 0.253 0.000 1.069 175 F CA -1.119 56.982 58.000 0.168 0.000 1.009 175 F CB 1.140 40.235 39.000 0.159 0.000 1.276 175 F HN 0.324 nan 8.300 nan 0.000 0.492 176 Y N -1.008 119.449 120.300 0.262 0.000 2.544 176 Y HA 0.585 5.135 4.550 0.000 0.000 0.342 176 Y C -1.619 174.394 175.900 0.187 0.000 1.062 176 Y CA -1.556 56.655 58.100 0.184 0.000 1.023 176 Y CB 0.763 39.300 38.460 0.128 0.000 1.308 176 Y HN 0.466 nan 8.280 nan 0.000 0.457 177 L N 3.971 125.335 121.223 0.234 0.000 2.418 177 L HA 0.151 4.491 4.340 0.000 0.000 0.274 177 L C 0.242 177.220 176.870 0.181 0.000 1.135 177 L CA -0.152 54.782 54.840 0.156 0.000 0.870 177 L CB 1.195 43.358 42.059 0.175 0.000 1.154 177 L HN 0.941 nan 8.230 nan 0.000 0.462 178 V N 3.458 123.435 119.914 0.104 0.000 2.581 178 V HA 0.143 4.263 4.120 0.000 0.000 0.240 178 V C 0.643 176.873 176.094 0.226 0.000 1.054 178 V CA 0.777 63.185 62.300 0.180 0.000 1.076 178 V CB 0.020 31.893 31.823 0.083 0.000 0.748 178 V HN 0.719 nan 8.190 nan 0.000 0.474 179 E N 0.085 120.413 120.200 0.214 0.000 2.383 179 E HA 0.629 4.979 4.350 0.000 0.000 0.275 179 E C -1.059 175.722 176.600 0.302 0.000 0.918 179 E CA -0.763 55.753 56.400 0.194 0.000 0.764 179 E CB 3.104 32.824 29.700 0.033 0.000 1.252 179 E HN 0.425 nan 8.360 nan 0.000 0.449 180 R N -0.931 119.717 120.500 0.247 0.000 2.774 180 R HA 0.684 5.024 4.340 0.000 0.000 0.272 180 R C -1.574 174.847 176.300 0.202 0.000 1.000 180 R CA -0.800 55.463 56.100 0.272 0.000 0.906 180 R CB 1.324 31.724 30.300 0.166 0.000 1.227 180 R HN 0.189 nan 8.270 nan 0.000 0.468 181 V N 3.352 123.351 119.914 0.142 0.000 2.350 181 V HA 0.263 4.383 4.120 0.000 0.000 0.285 181 V C -0.222 175.898 176.094 0.043 0.000 1.014 181 V CA -0.954 61.325 62.300 -0.036 0.000 0.831 181 V CB 1.143 32.661 31.823 -0.507 0.000 1.000 181 V HN 0.555 nan 8.190 nan 0.000 0.433 182 L N 4.177 125.457 121.223 0.094 0.000 2.492 182 L HA 0.192 4.532 4.340 0.000 0.000 0.280 182 L C 1.051 178.002 176.870 0.136 0.000 1.240 182 L CA 0.928 55.827 54.840 0.099 0.000 0.831 182 L CB 0.626 42.744 42.059 0.097 0.000 1.100 182 L HN 0.876 nan 8.230 nan 0.000 0.505 183 S N 1.303 117.042 115.700 0.065 0.000 2.610 183 S HA 0.456 4.926 4.470 0.000 0.000 0.273 183 S C -1.810 172.754 174.600 -0.059 0.000 1.274 183 S CA -1.098 57.094 58.200 -0.013 0.000 1.023 183 S CB 1.119 64.289 63.200 -0.051 0.000 0.962 183 S HN 0.508 nan 8.310 nan 0.000 0.523 184 P HA -0.213 nan 4.420 nan 0.000 0.222 184 P C 0.538 177.802 177.300 -0.060 0.000 1.147 184 P CA 2.192 65.135 63.100 -0.261 0.000 0.958 184 P CB 0.084 31.485 31.700 -0.498 0.000 0.788 185 D N -5.295 115.066 120.400 -0.064 0.000 2.424 185 D HA 0.053 4.693 4.640 0.000 0.000 0.428 185 D C 1.615 177.902 176.300 -0.023 0.000 1.148 185 D CA 0.581 54.569 54.000 -0.019 0.000 0.986 185 D CB -0.807 39.990 40.800 -0.005 0.000 1.461 185 D HN 0.042 nan 8.370 nan 0.000 0.447 186 G N 0.474 109.249 108.800 -0.042 0.000 2.498 186 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 186 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 186 G C 0.156 175.045 174.900 -0.019 0.000 1.119 186 G CA 0.631 45.712 45.100 -0.032 0.000 0.766 186 G HN 0.262 nan 8.290 nan 0.000 0.552 187 D N -0.316 120.075 120.400 -0.016 0.000 3.617 187 D HA -0.116 4.524 4.640 0.000 0.000 0.226 187 D C 0.562 176.863 176.300 0.003 0.000 1.125 187 D CA 0.936 54.936 54.000 -0.000 0.000 1.083 187 D CB -0.834 39.969 40.800 0.006 0.000 0.833 187 D HN 0.573 nan 8.370 nan 0.000 0.399 188 S N 0.434 116.136 115.700 0.004 0.000 2.880 188 S HA 0.734 5.204 4.470 0.000 0.000 0.308 188 S C -1.220 173.391 174.600 0.018 0.000 1.195 188 S CA -1.162 57.043 58.200 0.007 0.000 0.866 188 S CB 1.981 65.180 63.200 -0.002 0.000 1.254 188 S HN 0.017 nan 8.310 nan 0.000 0.571 189 D N 0.731 121.142 120.400 0.018 0.000 2.278 189 D HA 0.436 5.077 4.640 0.000 0.000 0.245 189 D C 0.266 176.576 176.300 0.017 0.000 1.052 189 D CA -0.558 53.459 54.000 0.028 0.000 0.834 189 D CB 1.536 42.356 40.800 0.033 0.000 1.194 189 D HN 0.312 nan 8.370 nan 0.000 0.481 190 M N 0.556 120.176 119.600 0.032 0.000 2.509 190 M HA 0.210 4.690 4.480 0.000 0.000 0.250 190 M C 0.778 177.067 176.300 -0.018 0.000 1.132 190 M CA 0.379 55.701 55.300 0.037 0.000 1.080 190 M CB 0.185 32.868 32.600 0.138 0.000 1.408 190 M HN 0.408 nan 8.290 nan 0.000 0.484 191 G N 1.337 110.115 108.800 -0.037 0.000 2.759 191 G HA2 0.667 4.627 3.960 0.000 0.000 0.297 191 G HA3 0.667 4.627 3.960 0.000 0.000 0.297 191 G C -1.336 173.508 174.900 -0.094 0.000 1.434 191 G CA -0.632 44.373 45.100 -0.158 0.000 0.980 191 G HN 0.255 nan 8.290 nan 0.000 0.531 192 I N -2.494 117.819 120.570 -0.428 0.000 2.686 192 I HA 0.699 4.869 4.170 0.000 0.000 0.295 192 I C -1.400 174.429 176.117 -0.479 0.000 1.114 192 I CA -1.369 59.837 61.300 -0.157 0.000 1.038 192 I CB 2.734 40.693 38.000 -0.068 0.000 1.238 192 I HN 0.473 nan 8.210 nan 0.000 0.420 193 W N 6.419 127.663 121.300 -0.093 0.000 2.393 193 W HA 0.582 5.242 4.660 0.000 0.000 0.315 193 W C -1.345 175.119 176.519 -0.092 0.000 1.009 193 W CA -0.574 56.682 57.345 -0.149 0.000 1.313 193 W CB 2.030 31.314 29.460 -0.295 0.000 1.269 193 W HN 0.327 nan 8.180 nan 0.000 0.420 194 L N 2.617 123.865 121.223 0.041 0.000 2.334 194 L HA 0.586 4.926 4.340 0.000 0.000 0.275 194 L C 0.430 177.332 176.870 0.053 0.000 1.036 194 L CA -0.500 54.370 54.840 0.050 0.000 0.807 194 L CB 1.741 43.840 42.059 0.067 0.000 1.231 194 L HN 0.161 nan 8.230 nan 0.000 0.438 195 S N 0.074 115.657 115.700 -0.195 0.000 2.548 195 S HA 0.488 4.958 4.470 0.000 0.000 0.286 195 S C -0.054 174.230 174.600 -0.526 0.000 1.098 195 S CA -0.735 57.241 58.200 -0.373 0.000 0.930 195 S CB 1.507 64.355 63.200 -0.586 0.000 1.070 195 S HN 0.797 nan 8.310 nan 0.000 0.480 196 C N 2.167 121.082 119.300 -0.641 0.000 2.849 196 C HA 0.759 5.219 4.460 0.000 0.000 0.271 196 C C 0.674 175.498 174.990 -0.276 0.000 1.519 196 C CA 0.127 58.705 59.018 -0.734 0.000 1.783 196 C CB -2.138 24.714 27.740 -1.481 0.000 2.869 196 C HN 0.782 nan 8.230 nan 0.000 0.527 197 S N -0.272 115.357 115.700 -0.120 0.000 3.813 197 S HA 0.398 4.868 4.470 0.000 0.000 0.309 197 S C 0.130 174.717 174.600 -0.021 0.000 1.136 197 S CA 0.187 58.334 58.200 -0.088 0.000 1.190 197 S CB -0.087 62.989 63.200 -0.206 0.000 1.582 197 S HN 0.648 nan 8.310 nan 0.000 0.647 198 H N 0.246 119.234 119.070 -0.137 0.000 2.528 198 H HA 0.518 5.074 4.556 0.000 0.000 0.282 198 H C -0.417 174.824 175.328 -0.145 0.000 1.097 198 H CA -0.604 55.256 56.048 -0.312 0.000 1.121 198 H CB -0.060 29.180 29.762 -0.871 0.000 1.590 198 H HN 0.264 nan 8.280 nan 0.000 0.553 199 K N 1.483 121.789 120.400 -0.156 0.000 2.118 199 K HA 0.128 4.449 4.320 0.000 0.000 0.264 199 K C 1.616 178.174 176.600 -0.070 0.000 1.000 199 K CA 0.089 56.323 56.287 -0.088 0.000 0.929 199 K CB 2.643 35.090 32.500 -0.088 0.000 1.021 199 K HN 0.007 nan 8.250 nan 0.000 0.463 200 V N -0.439 119.425 119.914 -0.082 0.000 2.324 200 V HA -0.205 3.915 4.120 0.000 0.000 0.250 200 V C 0.739 176.875 176.094 0.069 0.000 1.060 200 V CA 1.229 63.447 62.300 -0.136 0.000 1.042 200 V CB -1.227 30.470 31.823 -0.211 0.000 0.650 200 V HN 0.928 nan 8.190 nan 0.000 0.450 201 H N -2.521 116.461 119.070 -0.147 0.000 3.121 201 H HA 0.452 5.008 4.556 0.000 0.000 0.337 201 H C -0.849 174.442 175.328 -0.061 0.000 1.198 201 H CA -0.735 55.238 56.048 -0.126 0.000 1.274 201 H CB 0.867 30.561 29.762 -0.113 0.000 1.954 201 H HN 0.101 nan 8.280 nan 0.000 0.531 202 D N 1.719 122.151 120.400 0.054 0.000 2.392 202 D HA 0.248 4.888 4.640 0.000 0.000 0.206 202 D C 0.480 176.954 176.300 0.289 0.000 1.046 202 D CA 0.530 54.639 54.000 0.181 0.000 0.865 202 D CB 1.705 42.647 40.800 0.237 0.000 0.969 202 D HN 0.481 nan 8.370 nan 0.000 0.509 203 I N -0.269 120.381 120.570 0.133 0.000 2.842 203 I HA 0.458 4.628 4.170 0.000 0.000 0.296 203 I C -2.174 173.768 176.117 -0.292 0.000 1.538 203 I CA -0.588 60.645 61.300 -0.112 0.000 0.994 203 I CB 2.002 39.961 38.000 -0.067 0.000 1.372 203 I HN -0.150 nan 8.210 nan 0.000 0.478 204 A N 4.640 127.094 122.820 -0.610 0.000 2.556 204 A HA 0.912 5.232 4.320 0.000 0.000 0.294 204 A C -2.068 174.923 177.584 -0.988 0.000 1.091 204 A CA -0.356 51.222 52.037 -0.766 0.000 0.704 204 A CB 1.425 19.746 19.000 -1.132 0.000 1.300 204 A HN 0.497 nan 8.150 nan 0.000 0.406 205 F N -0.275 119.257 119.950 -0.696 0.000 2.588 205 F HA 0.649 5.177 4.527 0.000 0.000 0.310 205 F C -0.262 175.252 175.800 -0.477 0.000 1.082 205 F CA -0.688 57.025 58.000 -0.479 0.000 0.929 205 F CB 2.656 41.445 39.000 -0.351 0.000 1.254 205 F HN 0.336 nan 8.300 nan 0.000 0.455 206 V N 1.431 121.259 119.914 -0.144 0.000 2.577 206 V HA 0.315 4.435 4.120 0.000 0.000 0.303 206 V C -0.580 175.406 176.094 -0.179 0.000 1.042 206 V CA -0.961 61.182 62.300 -0.261 0.000 0.872 206 V CB 1.728 33.237 31.823 -0.525 0.000 0.998 206 V HN 0.669 nan 8.190 nan 0.000 0.423 207 E N 3.773 123.925 120.200 -0.080 0.000 2.493 207 E HA 0.134 4.484 4.350 0.000 0.000 0.255 207 E C -1.496 175.140 176.600 0.059 0.000 0.999 207 E CA 0.753 57.159 56.400 0.009 0.000 0.934 207 E CB 0.126 29.833 29.700 0.012 0.000 0.940 207 E HN 0.501 nan 8.360 nan 0.000 0.473 208 Y N 4.877 125.144 120.300 -0.054 0.000 2.513 208 Y HA 0.300 4.850 4.550 0.000 0.000 0.340 208 Y C -2.218 173.714 175.900 0.053 0.000 1.055 208 Y CA -2.277 55.814 58.100 -0.015 0.000 1.020 208 Y CB 2.097 40.561 38.460 0.007 0.000 1.301 208 Y HN 0.453 nan 8.280 nan 0.000 0.453 209 P HA -0.152 nan 4.420 nan 0.000 0.214 209 P C -0.743 176.496 177.300 -0.102 0.000 1.163 209 P CA 1.626 64.577 63.100 -0.248 0.000 0.889 209 P CB 0.277 31.767 31.700 -0.349 0.000 0.790 210 E N 0.338 120.490 120.200 -0.080 0.000 2.316 210 E HA 0.112 4.462 4.350 0.000 0.000 0.275 210 E C -0.096 176.624 176.600 0.200 0.000 1.029 210 E CA -0.155 56.314 56.400 0.115 0.000 0.871 210 E CB 0.400 30.226 29.700 0.210 0.000 1.022 210 E HN 0.187 nan 8.360 nan 0.000 0.418 211 K N 0.710 121.161 120.400 0.085 0.000 2.126 211 K HA 0.330 4.650 4.320 0.000 0.000 0.257 211 K C 0.942 177.478 176.600 -0.106 0.000 1.007 211 K CA 0.050 56.335 56.287 -0.003 0.000 0.928 211 K CB 0.782 33.263 32.500 -0.031 0.000 1.013 211 K HN 0.740 nan 8.250 nan 0.000 0.473 212 G N 0.907 109.403 108.800 -0.507 0.000 2.166 212 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 212 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 212 G C -0.217 174.662 174.900 -0.036 0.000 0.986 212 G CA 0.112 44.892 45.100 -0.534 0.000 0.683 212 G HN 0.380 nan 8.290 nan 0.000 0.527 213 K N 0.308 120.820 120.400 0.186 0.000 2.368 213 K HA 0.321 4.641 4.320 0.000 0.000 0.282 213 K C 0.434 177.164 176.600 0.217 0.000 1.035 213 K CA -0.404 56.019 56.287 0.226 0.000 0.973 213 K CB 1.336 33.993 32.500 0.262 0.000 0.957 213 K HN 0.317 nan 8.250 nan 0.000 0.474 214 L N 3.815 125.062 121.223 0.041 0.000 2.282 214 L HA 0.152 4.493 4.340 0.000 0.000 0.288 214 L C 0.877 177.630 176.870 -0.195 0.000 1.033 214 L CA -0.158 54.642 54.840 -0.067 0.000 0.807 214 L CB 1.068 43.099 42.059 -0.045 0.000 1.209 214 L HN 0.760 nan 8.230 nan 0.000 0.423 215 H N 5.007 123.837 119.070 -0.400 0.000 2.344 215 H HA 0.163 4.719 4.556 0.000 0.000 0.307 215 H C -0.176 175.022 175.328 -0.217 0.000 1.057 215 H CA 1.369 57.132 56.048 -0.475 0.000 1.373 215 H CB 0.390 29.800 29.762 -0.586 0.000 1.421 215 H HN 0.756 nan 8.280 nan 0.000 0.532 216 H N -3.017 115.910 119.070 -0.240 0.000 2.951 216 H HA 0.215 4.772 4.556 0.000 0.000 0.292 216 H C -1.446 173.791 175.328 -0.152 0.000 1.412 216 H CA -0.770 55.148 56.048 -0.217 0.000 1.206 216 H CB -0.103 29.431 29.762 -0.380 0.000 1.862 216 H HN 0.215 nan 8.280 nan 0.000 0.502 217 C N 0.893 120.197 119.300 0.006 0.000 2.358 217 C HA 0.731 5.191 4.460 0.000 0.000 0.354 217 C C 0.538 175.505 174.990 -0.039 0.000 1.183 217 C CA -0.219 58.742 59.018 -0.095 0.000 2.150 217 C CB 1.417 29.234 27.740 0.129 0.000 2.361 217 C HN 0.682 nan 8.230 nan 0.000 0.535 218 S N 0.635 116.092 115.700 -0.405 0.000 2.521 218 S HA 0.824 5.294 4.470 0.000 0.000 0.295 218 S C -1.451 172.893 174.600 -0.427 0.000 1.098 218 S CA -0.391 57.632 58.200 -0.295 0.000 0.999 218 S CB 0.437 63.200 63.200 -0.728 0.000 1.034 218 S HN 0.463 nan 8.310 nan 0.000 0.483 219 F N 3.135 123.203 119.950 0.198 0.000 2.495 219 F HA 0.574 5.101 4.527 0.000 0.000 0.327 219 F C -0.113 175.805 175.800 0.198 0.000 1.103 219 F CA -0.988 57.107 58.000 0.159 0.000 0.949 219 F CB 1.458 40.512 39.000 0.090 0.000 1.142 219 F HN 0.429 nan 8.300 nan 0.000 0.457 220 L N 3.697 125.042 121.223 0.202 0.000 2.350 220 L HA 0.590 4.931 4.340 0.000 0.000 0.275 220 L C -1.186 175.660 176.870 -0.040 0.000 1.099 220 L CA -0.205 54.594 54.840 -0.067 0.000 0.808 220 L CB 0.581 42.573 42.059 -0.112 0.000 1.149 220 L HN 0.473 nan 8.230 nan 0.000 0.442 221 L N 3.442 124.588 121.223 -0.129 0.000 2.319 221 L HA 0.467 4.808 4.340 0.000 0.000 0.267 221 L C 1.259 178.099 176.870 -0.050 0.000 1.011 221 L CA -0.162 54.654 54.840 -0.039 0.000 0.818 221 L CB 1.688 43.744 42.059 -0.005 0.000 1.316 221 L HN 0.653 nan 8.230 nan 0.000 0.432 222 E N 0.274 120.476 120.200 0.004 0.000 2.031 222 E HA -0.057 4.293 4.350 0.000 0.000 0.193 222 E C 0.185 176.800 176.600 0.025 0.000 0.994 222 E CA 1.373 57.785 56.400 0.021 0.000 0.800 222 E CB 0.091 29.814 29.700 0.038 0.000 0.752 222 E HN 0.661 nan 8.360 nan 0.000 0.447 223 S N -2.035 113.683 115.700 0.030 0.000 2.671 223 S HA 0.152 4.622 4.470 0.000 0.000 0.277 223 S C 0.207 174.879 174.600 0.120 0.000 1.165 223 S CA -0.887 57.357 58.200 0.074 0.000 0.822 223 S CB 0.630 63.868 63.200 0.062 0.000 1.150 223 S HN 0.449 nan 8.310 nan 0.000 0.479 224 W N 1.302 122.596 121.300 -0.011 0.000 2.374 224 W HA -0.111 4.549 4.660 -0.000 0.000 0.288 224 W C 1.221 177.729 176.519 -0.017 0.000 1.218 224 W CA 1.929 59.268 57.345 -0.010 0.000 1.245 224 W CB -0.105 29.353 29.460 -0.002 0.000 1.126 224 W HN 0.881 nan 8.180 nan 0.000 0.545 225 E N -0.011 120.136 120.200 -0.088 0.000 2.150 225 E HA -0.244 4.106 4.350 0.000 0.000 0.193 225 E C 2.107 178.579 176.600 -0.213 0.000 0.985 225 E CA 0.852 57.120 56.400 -0.219 0.000 0.814 225 E CB -0.333 29.299 29.700 -0.113 0.000 0.752 225 E HN 0.283 nan 8.360 nan 0.000 0.466 226 Q N 0.421 120.145 119.800 -0.128 0.000 2.170 226 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 226 Q C 2.406 178.327 176.000 -0.132 0.000 0.976 226 Q CA 0.774 56.511 55.803 -0.110 0.000 0.858 226 Q CB -0.290 28.416 28.738 -0.053 0.000 0.907 226 Q HN 0.203 nan 8.270 nan 0.000 0.433 227 V N 1.052 120.872 119.914 -0.157 0.000 2.358 227 V HA -0.232 3.888 4.120 0.000 0.000 0.246 227 V C 2.308 178.211 176.094 -0.319 0.000 1.047 227 V CA 1.416 63.610 62.300 -0.178 0.000 1.035 227 V CB -0.695 31.059 31.823 -0.115 0.000 0.658 227 V HN 0.241 nan 8.190 nan 0.000 0.452 228 L N 0.653 121.577 121.223 -0.500 0.000 2.017 228 L HA -0.156 4.184 4.340 0.000 0.000 0.208 228 L C 2.584 179.299 176.870 -0.259 0.000 1.073 228 L CA 2.215 56.785 54.840 -0.449 0.000 0.745 228 L CB -0.766 40.994 42.059 -0.500 0.000 0.894 228 L HN 0.237 nan 8.230 nan 0.000 0.432 229 R N -0.435 119.934 120.500 -0.218 0.000 2.091 229 R HA -0.170 4.170 4.340 0.000 0.000 0.238 229 R C 2.141 178.364 176.300 -0.129 0.000 1.136 229 R CA 1.503 57.508 56.100 -0.158 0.000 0.959 229 R CB -0.461 29.751 30.300 -0.146 0.000 0.856 229 R HN 0.513 nan 8.270 nan 0.000 0.437 230 A N 0.229 122.979 122.820 -0.117 0.000 1.933 230 A HA -0.062 4.258 4.320 0.000 0.000 0.218 230 A C 2.343 179.884 177.584 -0.072 0.000 1.175 230 A CA 1.635 53.626 52.037 -0.076 0.000 0.628 230 A CB -1.145 17.834 19.000 -0.034 0.000 0.814 230 A HN 0.605 nan 8.150 nan 0.000 0.444 231 G N -0.078 108.661 108.800 -0.103 0.000 2.418 231 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 231 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 231 G C 1.144 175.998 174.900 -0.076 0.000 1.158 231 G CA 1.195 46.240 45.100 -0.093 0.000 0.771 231 G HN 0.479 nan 8.290 nan 0.000 0.545 232 D N 0.718 121.062 120.400 -0.092 0.000 2.117 232 D HA -0.066 4.574 4.640 0.000 0.000 0.198 232 D C 2.575 178.835 176.300 -0.067 0.000 0.982 232 D CA 0.508 54.460 54.000 -0.079 0.000 0.828 232 D CB -0.188 40.557 40.800 -0.092 0.000 0.967 232 D HN 0.376 nan 8.370 nan 0.000 0.464 233 I N 0.573 121.096 120.570 -0.078 0.000 2.286 233 I HA -0.246 3.924 4.170 0.000 0.000 0.248 233 I C 2.494 178.578 176.117 -0.055 0.000 1.115 233 I CA 0.797 62.047 61.300 -0.084 0.000 1.392 233 I CB -0.225 37.707 38.000 -0.114 0.000 1.065 233 I HN -0.035 nan 8.210 nan 0.000 0.418 234 M N -0.250 119.335 119.600 -0.025 0.000 2.086 234 M HA -0.209 4.272 4.480 0.000 0.000 0.261 234 M C 2.614 178.933 176.300 0.031 0.000 1.067 234 M CA 1.769 57.088 55.300 0.032 0.000 1.116 234 M CB -0.491 32.140 32.600 0.053 0.000 1.348 234 M HN 0.169 nan 8.290 nan 0.000 0.407 235 S N 0.395 116.097 115.700 0.003 0.000 2.370 235 S HA -0.142 4.328 4.470 0.000 0.000 0.226 235 S C 1.892 176.494 174.600 0.002 0.000 1.033 235 S CA 1.365 59.567 58.200 0.003 0.000 1.011 235 S CB -0.152 63.039 63.200 -0.015 0.000 0.852 235 S HN 0.366 nan 8.310 nan 0.000 0.457 236 M N 0.720 120.312 119.600 -0.013 0.000 2.202 236 M HA -0.084 4.396 4.480 0.000 0.000 0.262 236 M C 1.023 177.322 176.300 -0.002 0.000 1.063 236 M CA 1.432 56.721 55.300 -0.018 0.000 1.097 236 M CB -0.369 32.206 32.600 -0.040 0.000 1.382 236 M HN 0.292 nan 8.290 nan 0.000 0.413 237 N N -0.022 118.686 118.700 0.013 0.000 2.235 237 N HA 0.029 4.770 4.740 0.000 0.000 0.209 237 N C -0.654 174.902 175.510 0.076 0.000 1.122 237 N CA -0.025 53.052 53.050 0.045 0.000 0.845 237 N CB 0.407 38.919 38.487 0.041 0.000 1.004 237 N HN 0.120 nan 8.380 nan 0.000 0.499 238 E N -0.993 119.240 120.200 0.056 0.000 2.722 238 E HA -0.188 4.162 4.350 0.000 0.000 0.265 238 E C -0.669 175.985 176.600 0.090 0.000 1.081 238 E CA 0.303 56.738 56.400 0.058 0.000 0.781 238 E CB -1.904 27.823 29.700 0.045 0.000 1.372 238 E HN 0.125 nan 8.360 nan 0.000 0.423 239 V N 1.361 121.350 119.914 0.126 0.000 2.655 239 V HA -0.019 4.101 4.120 0.000 0.000 0.300 239 V C 0.823 177.010 176.094 0.154 0.000 1.044 239 V CA 0.143 62.556 62.300 0.187 0.000 1.095 239 V CB 0.681 32.674 31.823 0.283 0.000 0.952 239 V HN 0.191 nan 8.190 nan 0.000 0.485 240 N N 3.387 122.198 118.700 0.184 0.000 2.420 240 N HA 0.307 5.047 4.740 0.000 0.000 0.262 240 N C -0.661 175.023 175.510 0.289 0.000 1.144 240 N CA -0.135 53.066 53.050 0.250 0.000 0.952 240 N CB 1.012 39.678 38.487 0.297 0.000 1.081 240 N HN 0.467 nan 8.380 nan 0.000 0.480 241 V N 2.128 122.142 119.914 0.167 0.000 2.427 241 V HA 0.115 4.235 4.120 0.000 0.000 0.286 241 V C 0.938 177.007 176.094 -0.040 0.000 1.034 241 V CA -0.604 61.682 62.300 -0.022 0.000 0.893 241 V CB 1.646 33.445 31.823 -0.040 0.000 0.982 241 V HN 0.677 nan 8.190 nan 0.000 0.452 242 D N 3.469 123.604 120.400 -0.441 0.000 2.089 242 D HA 0.066 4.706 4.640 0.000 0.000 0.246 242 D C 0.565 176.767 176.300 -0.164 0.000 1.015 242 D CA 0.901 54.612 54.000 -0.480 0.000 0.917 242 D CB 0.237 40.542 40.800 -0.825 0.000 1.015 242 D HN 0.580 nan 8.370 nan 0.000 0.425 243 I N -0.612 119.832 120.570 -0.210 0.000 2.362 243 I HA 0.607 4.777 4.170 0.000 0.000 0.289 243 I C 0.783 176.773 176.117 -0.211 0.000 0.994 243 I CA -1.103 60.083 61.300 -0.189 0.000 1.158 243 I CB 1.615 39.470 38.000 -0.241 0.000 1.315 243 I HN 0.003 nan 8.210 nan 0.000 0.451 244 G N 5.727 114.443 108.800 -0.140 0.000 2.647 244 G HA2 0.258 4.218 3.960 0.000 0.000 0.271 244 G HA3 0.258 4.218 3.960 0.000 0.000 0.271 244 G C -2.364 172.483 174.900 -0.090 0.000 1.300 244 G CA -0.993 44.044 45.100 -0.105 0.000 0.997 244 G HN 0.646 nan 8.290 nan 0.000 0.533 245 P HA 0.152 nan 4.420 nan 0.000 0.261 245 P C -0.172 177.244 177.300 0.194 0.000 1.183 245 P CA 0.646 63.805 63.100 0.098 0.000 0.761 245 P CB 1.079 32.784 31.700 0.008 0.000 0.785 246 T N 1.419 116.061 114.554 0.146 0.000 2.677 246 T HA 0.416 4.766 4.350 0.000 0.000 0.305 246 T C -1.370 173.218 174.700 -0.187 0.000 1.569 246 T CA -0.797 61.278 62.100 -0.042 0.000 0.984 246 T CB 1.227 70.005 68.868 -0.151 0.000 1.629 246 T HN 0.444 nan 8.240 nan 0.000 0.494 247 R N 0.816 121.169 120.500 -0.246 0.000 2.428 247 R HA 0.537 4.877 4.340 0.000 0.000 0.294 247 R C 0.965 177.128 176.300 -0.229 0.000 1.000 247 R CA 0.012 55.973 56.100 -0.230 0.000 0.960 247 R CB 0.381 30.557 30.300 -0.207 0.000 1.076 247 R HN 0.724 nan 8.270 nan 0.000 0.475 248 H N 2.342 121.314 119.070 -0.162 0.000 2.276 248 H HA 0.115 4.671 4.556 0.000 0.000 0.307 248 H C 1.056 176.214 175.328 -0.283 0.000 1.061 248 H CA 2.206 58.117 56.048 -0.229 0.000 1.336 248 H CB 0.309 29.945 29.762 -0.210 0.000 1.396 248 H HN 0.836 nan 8.280 nan 0.000 0.503 249 G N -0.421 108.344 108.800 -0.059 0.000 2.956 249 G HA2 -0.357 3.603 3.960 0.000 0.000 0.210 249 G HA3 -0.357 3.603 3.960 0.000 0.000 0.210 249 G C 1.251 176.034 174.900 -0.196 0.000 1.316 249 G CA 0.917 45.953 45.100 -0.107 0.000 0.819 249 G HN 0.579 nan 8.290 nan 0.000 0.544 250 V N -0.896 118.584 119.914 -0.723 0.000 3.559 250 V HA 0.534 4.654 4.120 0.000 0.000 0.272 250 V C 1.218 176.972 176.094 -0.566 0.000 1.235 250 V CA 2.411 64.138 62.300 -0.955 0.000 1.192 250 V CB -0.247 30.792 31.823 -1.307 0.000 0.930 250 V HN 1.068 nan 8.190 nan 0.000 0.492 251 T N -0.361 114.034 114.554 -0.265 0.000 3.526 251 T HA 0.184 4.534 4.350 0.000 0.000 0.292 251 T C 0.579 175.267 174.700 -0.019 0.000 0.872 251 T CA 0.205 62.157 62.100 -0.247 0.000 0.843 251 T CB -0.090 68.476 68.868 -0.503 0.000 1.227 251 T HN 0.515 nan 8.240 nan 0.000 0.776 252 R N 0.496 121.045 120.500 0.083 0.000 3.651 252 R HA -0.128 4.212 4.340 0.000 0.000 0.292 252 R C 0.260 176.629 176.300 0.114 0.000 1.161 252 R CA 0.662 56.842 56.100 0.133 0.000 0.787 252 R CB -1.813 28.639 30.300 0.254 0.000 1.249 252 R HN 0.472 nan 8.270 nan 0.000 0.476 253 G N -0.423 108.469 108.800 0.154 0.000 2.542 253 G HA2 0.528 4.488 3.960 0.000 0.000 0.311 253 G HA3 0.528 4.488 3.960 0.000 0.000 0.311 253 G C 0.193 175.235 174.900 0.236 0.000 1.298 253 G CA -0.559 44.697 45.100 0.259 0.000 0.973 253 G HN 0.210 nan 8.290 nan 0.000 0.487 254 C N 0.241 119.648 119.300 0.179 0.000 2.649 254 C HA 0.891 5.351 4.460 0.000 0.000 0.377 254 C C 1.020 176.163 174.990 0.255 0.000 1.321 254 C CA -0.165 58.919 59.018 0.110 0.000 2.368 254 C CB 0.925 28.748 27.740 0.138 0.000 2.597 254 C HN 1.008 nan 8.230 nan 0.000 0.678 255 T N -0.191 114.455 114.554 0.152 0.000 2.717 255 T HA 0.521 4.872 4.350 0.000 0.000 0.315 255 T C -2.054 172.616 174.700 -0.050 0.000 1.746 255 T CA -0.485 61.671 62.100 0.094 0.000 1.001 255 T CB 0.488 69.298 68.868 -0.096 0.000 1.673 255 T HN 0.604 nan 8.240 nan 0.000 0.498 256 I N 2.866 123.416 120.570 -0.035 0.000 2.569 256 I HA 0.450 4.620 4.170 0.000 0.000 0.290 256 I C -1.357 174.702 176.117 -0.097 0.000 1.088 256 I CA -0.941 60.288 61.300 -0.120 0.000 1.047 256 I CB 2.004 39.954 38.000 -0.083 0.000 1.237 256 I HN 0.541 nan 8.210 nan 0.000 0.421 257 Y N 4.435 124.495 120.300 -0.400 0.000 2.328 257 Y HA 0.769 5.320 4.550 0.000 0.000 0.337 257 Y C 0.360 175.794 175.900 -0.776 0.000 1.008 257 Y CA -1.247 56.491 58.100 -0.603 0.000 1.129 257 Y CB 1.691 39.799 38.460 -0.588 0.000 1.185 257 Y HN 0.604 nan 8.280 nan 0.000 0.476 258 A N 3.672 125.941 122.820 -0.919 0.000 2.485 258 A HA 0.814 5.134 4.320 0.000 0.000 0.292 258 A C -1.702 175.387 177.584 -0.825 0.000 1.147 258 A CA -0.743 50.768 52.037 -0.877 0.000 0.750 258 A CB 1.611 20.170 19.000 -0.734 0.000 1.331 258 A HN 0.677 nan 8.150 nan 0.000 0.419 259 W N 0.527 121.749 121.300 -0.131 0.000 2.606 259 W HA 0.374 5.034 4.660 0.000 0.000 0.332 259 W C -0.651 175.862 176.519 -0.011 0.000 1.052 259 W CA -0.478 56.857 57.345 -0.016 0.000 1.223 259 W CB 1.693 31.105 29.460 -0.080 0.000 1.383 259 W HN 0.797 nan 8.180 nan 0.000 0.524 260 D N 1.862 122.361 120.400 0.165 0.000 2.360 260 D HA 0.126 4.766 4.640 0.000 0.000 0.242 260 D C -1.390 174.699 176.300 -0.352 0.000 1.184 260 D CA -1.609 52.156 54.000 -0.392 0.000 0.930 260 D CB 1.436 42.206 40.800 -0.049 0.000 1.161 260 D HN -0.077 nan 8.370 nan 0.000 0.447 261 P HA 0.006 nan 4.420 nan 0.000 0.226 261 P C 0.547 177.767 177.300 -0.133 0.000 1.153 261 P CA 0.826 63.773 63.100 -0.254 0.000 0.777 261 P CB 0.363 31.938 31.700 -0.209 0.000 0.794 262 S N -1.959 113.682 115.700 -0.098 0.000 2.548 262 S HA 0.287 4.757 4.470 0.000 0.000 0.215 262 S C 1.522 176.096 174.600 -0.043 0.000 0.976 262 S CA 0.670 58.845 58.200 -0.043 0.000 0.908 262 S CB -0.275 62.929 63.200 0.007 0.000 0.781 262 S HN 0.302 nan 8.310 nan 0.000 0.519 263 G N 1.915 110.691 108.800 -0.039 0.000 2.148 263 G HA2 -0.201 3.759 3.960 0.000 0.000 0.203 263 G HA3 -0.201 3.759 3.960 0.000 0.000 0.203 263 G C -0.415 174.558 174.900 0.121 0.000 0.993 263 G CA -0.641 44.431 45.100 -0.046 0.000 0.661 263 G HN 0.519 nan 8.290 nan 0.000 0.518 264 N N 0.544 119.352 118.700 0.181 0.000 2.419 264 N HA 0.451 5.191 4.740 0.000 0.000 0.264 264 N C 0.335 176.047 175.510 0.337 0.000 1.031 264 N CA -0.578 52.609 53.050 0.228 0.000 0.951 264 N CB 0.873 39.501 38.487 0.235 0.000 1.101 264 N HN 0.327 nan 8.380 nan 0.000 0.488 265 R N 3.063 123.693 120.500 0.217 0.000 2.438 265 R HA 0.277 4.617 4.340 0.000 0.000 0.287 265 R C -1.033 175.328 176.300 0.103 0.000 1.077 265 R CA -0.154 55.904 56.100 -0.069 0.000 1.034 265 R CB 0.333 30.349 30.300 -0.473 0.000 0.993 265 R HN 0.572 nan 8.270 nan 0.000 0.459 266 F N -0.002 119.906 119.950 -0.070 0.000 2.620 266 F HA 0.554 5.081 4.527 0.000 0.000 0.320 266 F C -1.054 174.755 175.800 0.015 0.000 1.069 266 F CA -1.139 56.929 58.000 0.113 0.000 0.953 266 F CB 1.445 40.619 39.000 0.290 0.000 1.322 266 F HN 0.455 nan 8.300 nan 0.000 0.479 267 E N 0.826 121.174 120.200 0.248 0.000 2.266 267 E HA 0.527 4.877 4.350 0.000 0.000 0.268 267 E C -1.678 175.193 176.600 0.452 0.000 0.879 267 E CA -0.969 55.535 56.400 0.174 0.000 0.762 267 E CB 2.270 32.046 29.700 0.128 0.000 1.199 267 E HN 0.868 nan 8.360 nan 0.000 0.422 268 T N 1.658 116.429 114.554 0.361 0.000 2.815 268 T HA 0.646 4.996 4.350 0.000 0.000 0.289 268 T C -0.570 174.382 174.700 0.419 0.000 1.000 268 T CA -0.709 61.627 62.100 0.393 0.000 0.958 268 T CB 0.221 69.238 68.868 0.249 0.000 0.944 268 T HN 0.400 nan 8.240 nan 0.000 0.442 269 F N 1.908 121.974 119.950 0.193 0.000 2.789 269 F HA 0.928 5.455 4.527 0.000 0.000 0.319 269 F C -1.724 174.184 175.800 0.180 0.000 1.168 269 F CA -1.983 56.131 58.000 0.191 0.000 0.934 269 F CB 1.598 40.743 39.000 0.241 0.000 1.375 269 F HN 0.825 nan 8.300 nan 0.000 0.480 270 M N 0.926 120.322 119.600 -0.340 0.000 2.682 270 M HA 0.937 5.417 4.480 0.000 0.000 0.272 270 M C -0.429 175.825 176.300 -0.078 0.000 1.232 270 M CA -0.012 55.035 55.300 -0.421 0.000 0.849 270 M CB 1.542 34.065 32.600 -0.129 0.000 1.695 270 M HN 2.327 nan 8.290 nan 0.000 0.481 271 G N -0.707 108.062 108.800 -0.051 0.000 2.549 271 G HA2 0.571 4.531 3.960 0.000 0.000 0.404 271 G HA3 0.571 4.531 3.960 0.000 0.000 0.404 271 G C -0.049 174.902 174.900 0.085 0.000 1.292 271 G CA -0.077 45.058 45.100 0.058 0.000 0.935 271 G HN 3.077 nan 8.290 nan 0.000 0.512 272 G N -2.326 106.504 108.800 0.051 0.000 2.484 272 G HA2 0.606 4.566 3.960 0.000 0.000 0.685 272 G HA3 0.606 4.566 3.960 0.000 0.000 0.685 272 G C -0.276 174.515 174.900 -0.183 0.000 1.294 272 G CA 0.258 45.327 45.100 -0.051 0.000 0.879 272 G HN 2.300 nan 8.290 nan 0.000 0.646 273 Y N -0.465 119.752 120.300 -0.138 0.000 2.421 273 Y HA 0.828 5.378 4.550 0.000 0.000 0.366 273 Y C 0.810 176.453 175.900 -0.428 0.000 1.360 273 Y CA -0.848 57.110 58.100 -0.235 0.000 1.663 273 Y CB 0.790 39.261 38.460 0.018 0.000 1.677 273 Y HN 0.584 nan 8.280 nan 0.000 0.584 274 H N 0.929 120.292 119.070 0.488 0.000 2.541 274 H HA 0.293 4.849 4.556 0.000 0.000 0.246 274 H C -2.750 172.786 175.328 0.347 0.000 1.341 274 H CA -1.826 54.410 56.048 0.315 0.000 1.469 274 H CB 0.496 30.416 29.762 0.264 0.000 1.472 274 H HN 0.490 nan 8.280 nan 0.000 0.503 275 P HA 0.112 nan 4.420 nan 0.000 0.272 275 P C -0.742 176.492 177.300 -0.110 0.000 1.230 275 P CA 0.013 63.343 63.100 0.384 0.000 0.788 275 P CB 1.387 33.412 31.700 0.542 0.000 0.949 276 Y N -0.010 120.034 120.300 -0.427 0.000 2.545 276 Y HA 0.281 4.831 4.550 0.000 0.000 0.348 276 Y C -1.351 174.153 175.900 -0.660 0.000 1.002 276 Y CA -2.043 55.793 58.100 -0.439 0.000 1.039 276 Y CB 1.610 39.708 38.460 -0.604 0.000 1.271 276 Y HN 0.220 nan 8.280 nan 0.000 0.467 277 P HA -0.218 nan 4.420 nan 0.000 0.218 277 P C 0.689 177.719 177.300 -0.450 0.000 1.147 277 P CA 2.096 64.564 63.100 -1.053 0.000 0.827 277 P CB 0.227 31.626 31.700 -0.502 0.000 0.778 278 D N -2.780 117.500 120.400 -0.200 0.000 2.347 278 D HA -0.126 4.514 4.640 0.000 0.000 0.213 278 D C 0.567 176.997 176.300 0.217 0.000 0.985 278 D CA 0.096 54.100 54.000 0.007 0.000 0.879 278 D CB -0.710 40.115 40.800 0.042 0.000 0.919 278 D HN 0.253 nan 8.370 nan 0.000 0.526 279 Y N 0.940 121.266 120.300 0.042 0.000 2.326 279 Y HA 0.153 4.703 4.550 0.000 0.000 0.333 279 Y C 1.310 177.280 175.900 0.117 0.000 1.240 279 Y CA -0.862 57.299 58.100 0.103 0.000 1.365 279 Y CB 0.889 39.461 38.460 0.186 0.000 1.289 279 Y HN -0.237 nan 8.280 nan 0.000 0.548 280 E N 3.715 124.053 120.200 0.229 0.000 2.313 280 E HA 0.199 4.549 4.350 0.000 0.000 0.272 280 E C -2.205 174.501 176.600 0.176 0.000 1.038 280 E CA -1.779 54.715 56.400 0.157 0.000 0.863 280 E CB 0.865 30.605 29.700 0.067 0.000 1.060 280 E HN 0.368 nan 8.360 nan 0.000 0.402 281 P HA 0.163 nan 4.420 nan 0.000 0.272 281 P C -0.211 177.139 177.300 0.082 0.000 1.223 281 P CA -0.135 63.066 63.100 0.168 0.000 0.784 281 P CB 0.844 32.644 31.700 0.167 0.000 0.923 282 L N 1.137 122.407 121.223 0.077 0.000 2.399 282 L HA 0.461 4.801 4.340 0.000 0.000 0.265 282 L C 1.071 177.910 176.870 -0.051 0.000 1.089 282 L CA -0.407 54.409 54.840 -0.041 0.000 0.802 282 L CB 1.229 43.262 42.059 -0.044 0.000 1.180 282 L HN 0.552 nan 8.230 nan 0.000 0.454 283 S N -0.403 115.176 115.700 -0.202 0.000 2.599 283 S HA 0.684 5.154 4.470 0.000 0.000 0.287 283 S C -1.735 172.641 174.600 -0.373 0.000 1.105 283 S CA -0.779 57.337 58.200 -0.139 0.000 0.899 283 S CB 1.560 64.719 63.200 -0.068 0.000 1.100 283 S HN 0.468 nan 8.310 nan 0.000 0.482 284 W N 1.195 122.453 121.300 -0.070 0.000 2.785 284 W HA 0.523 5.183 4.660 -0.000 0.000 0.333 284 W C 0.093 176.603 176.519 -0.014 0.000 1.062 284 W CA -0.493 56.818 57.345 -0.057 0.000 1.233 284 W CB 1.991 31.386 29.460 -0.110 0.000 1.413 284 W HN 0.880 nan 8.180 nan 0.000 0.489 285 T N -0.737 113.957 114.554 0.233 0.000 2.907 285 T HA 0.022 4.372 4.350 0.000 0.000 0.298 285 T C 0.664 175.536 174.700 0.287 0.000 1.017 285 T CA -0.248 61.976 62.100 0.206 0.000 1.118 285 T CB 0.905 69.863 68.868 0.151 0.000 0.948 285 T HN 0.475 nan 8.240 nan 0.000 0.531 286 Y N 3.055 123.447 120.300 0.153 0.000 2.069 286 Y HA -0.304 4.246 4.550 0.000 0.000 0.278 286 Y C 2.024 178.064 175.900 0.232 0.000 1.175 286 Y CA 2.822 61.038 58.100 0.193 0.000 1.134 286 Y CB -0.717 37.823 38.460 0.133 0.000 0.965 286 Y HN 0.905 nan 8.280 nan 0.000 0.498 287 D N -0.949 119.586 120.400 0.225 0.000 2.149 287 D HA -0.250 4.390 4.640 0.000 0.000 0.198 287 D C 1.811 178.154 176.300 0.071 0.000 0.990 287 D CA 1.604 55.668 54.000 0.106 0.000 0.839 287 D CB -0.964 39.927 40.800 0.152 0.000 0.948 287 D HN 0.394 nan 8.370 nan 0.000 0.460 288 N N -0.757 118.035 118.700 0.154 0.000 2.459 288 N HA -0.102 4.638 4.740 0.000 0.000 0.181 288 N C 0.173 175.801 175.510 0.196 0.000 1.046 288 N CA -0.022 53.141 53.050 0.189 0.000 0.904 288 N CB -0.128 38.528 38.487 0.282 0.000 0.964 288 N HN 0.120 nan 8.380 nan 0.000 0.444 289 F N 0.000 119.932 119.950 -0.029 0.000 2.286 289 F HA 0.000 4.527 4.527 0.000 0.000 0.279 289 F CA 0.000 57.915 58.000 -0.142 0.000 1.383 289 F CB 0.000 38.922 39.000 -0.131 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574