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 3hpv_1_B 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 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.015 19.000 0.026 0.000 0.831 3 M N 2.207 121.829 119.600 0.036 0.000 2.105 3 M HA 0.409 4.891 4.480 0.003 0.000 0.350 3 M C 0.248 176.547 176.300 -0.002 0.000 1.308 3 M CA 0.517 55.825 55.300 0.014 0.000 1.108 3 M CB 0.196 32.799 32.600 0.006 0.000 1.622 3 M HN 0.838 nan 8.290 nan 0.000 0.468 4 T N 1.559 116.105 114.554 -0.014 0.000 2.807 4 T HA 0.748 5.100 4.350 0.003 0.000 0.277 4 T C 0.873 175.556 174.700 -0.029 0.000 1.006 4 T CA 0.484 62.575 62.100 -0.015 0.000 1.006 4 T CB 1.654 70.519 68.868 -0.006 0.000 1.274 4 T HN 0.921 nan 8.240 nan 0.000 0.569 5 G N 0.764 109.552 108.800 -0.020 0.000 2.702 5 G HA2 -0.290 3.672 3.960 0.003 0.000 0.342 5 G HA3 -0.290 3.672 3.960 0.003 0.000 0.342 5 G C 0.076 174.956 174.900 -0.033 0.000 1.258 5 G CA 0.588 45.675 45.100 -0.021 0.000 0.990 5 G HN 0.990 nan 8.290 nan 0.000 0.548 6 V N 2.511 122.398 119.914 -0.045 0.000 2.439 6 V HA 0.351 4.473 4.120 0.003 0.000 0.271 6 V C 1.677 177.697 176.094 -0.123 0.000 1.040 6 V CA 0.492 62.753 62.300 -0.064 0.000 1.002 6 V CB 0.965 32.760 31.823 -0.048 0.000 1.000 6 V HN 0.557 nan 8.190 nan 0.000 0.477 7 L N 4.661 125.838 121.223 -0.077 0.000 2.185 7 L HA 0.299 4.641 4.340 0.003 0.000 0.198 7 L C 1.073 177.911 176.870 -0.054 0.000 1.079 7 L CA 0.810 55.606 54.840 -0.073 0.000 0.780 7 L CB -0.051 41.979 42.059 -0.048 0.000 0.955 7 L HN 0.792 nan 8.230 nan 0.000 0.462 8 R N -1.414 119.105 120.500 0.033 0.000 2.728 8 R HA 0.411 4.754 4.340 0.003 0.000 0.274 8 R C -3.073 173.400 176.300 0.289 0.000 1.030 8 R CA -1.716 54.458 56.100 0.123 0.000 0.876 8 R CB 0.490 30.814 30.300 0.039 0.000 1.259 8 R HN -0.329 nan 8.270 nan 0.000 0.468 9 P HA 0.080 nan 4.420 nan 0.000 0.265 9 P C -0.062 177.150 177.300 -0.148 0.000 1.193 9 P CA 0.463 63.573 63.100 0.018 0.000 0.765 9 P CB 1.014 32.784 31.700 0.117 0.000 0.823 10 G N 1.833 110.423 108.800 -0.351 0.000 2.724 10 G HA2 0.093 4.055 3.960 0.003 0.000 0.205 10 G HA3 0.093 4.055 3.960 0.003 0.000 0.205 10 G C -0.015 174.883 174.900 -0.003 0.000 1.112 10 G CA 0.294 45.327 45.100 -0.111 0.000 0.793 10 G HN 0.740 nan 8.290 nan 0.000 0.526 11 H N -2.480 116.470 119.070 -0.200 0.000 3.060 11 H HA 0.644 5.201 4.556 0.002 0.000 0.330 11 H C -1.718 173.372 175.328 -0.398 0.000 1.305 11 H CA -0.761 55.187 56.048 -0.167 0.000 1.209 11 H CB 1.270 31.044 29.762 0.021 0.000 1.913 11 H HN 0.239 nan 8.280 nan 0.000 0.534 12 A N 2.148 124.955 122.820 -0.023 0.000 2.356 12 A HA 0.395 4.717 4.320 0.003 0.000 0.310 12 A C -0.807 176.517 177.584 -0.434 0.000 1.075 12 A CA -0.758 51.241 52.037 -0.064 0.000 0.746 12 A CB 2.206 21.336 19.000 0.217 0.000 1.221 12 A HN 0.702 nan 8.150 nan 0.000 0.443 13 Q N 2.244 121.644 119.800 -0.667 0.000 2.348 13 Q HA 0.634 4.976 4.340 0.003 0.000 0.265 13 Q C -1.629 173.993 176.000 -0.630 0.000 0.998 13 Q CA -0.386 54.897 55.803 -0.867 0.000 0.831 13 Q CB 1.452 29.311 28.738 -1.464 0.000 1.251 13 Q HN 0.554 nan 8.270 nan 0.000 0.456 14 V N 3.738 123.309 119.914 -0.571 0.000 2.815 14 V HA 0.563 4.685 4.120 0.003 0.000 0.314 14 V C -0.321 175.634 176.094 -0.232 0.000 1.064 14 V CA -0.948 61.144 62.300 -0.347 0.000 0.952 14 V CB 2.090 33.731 31.823 -0.303 0.000 1.020 14 V HN 0.789 nan 8.190 nan 0.000 0.439 15 R N 1.600 122.026 120.500 -0.123 0.000 2.312 15 R HA 0.680 5.022 4.340 0.003 0.000 0.311 15 R C -0.854 175.433 176.300 -0.023 0.000 1.004 15 R CA -0.429 55.626 56.100 -0.074 0.000 0.902 15 R CB 1.704 31.974 30.300 -0.051 0.000 1.073 15 R HN 0.651 nan 8.270 nan 0.000 0.457 16 V N 1.058 120.967 119.914 -0.008 0.000 2.680 16 V HA 0.346 4.468 4.120 0.003 0.000 0.309 16 V C 0.791 176.892 176.094 0.012 0.000 1.052 16 V CA -0.910 61.405 62.300 0.025 0.000 0.908 16 V CB 1.722 33.588 31.823 0.072 0.000 1.001 16 V HN 0.761 nan 8.190 nan 0.000 0.431 17 L N 1.784 123.011 121.223 0.007 0.000 2.313 17 L HA 0.236 4.578 4.340 0.003 0.000 0.214 17 L C 1.035 177.910 176.870 0.008 0.000 1.119 17 L CA 1.190 56.030 54.840 0.000 0.000 0.809 17 L CB -0.191 41.862 42.059 -0.011 0.000 0.933 17 L HN 0.944 nan 8.230 nan 0.000 0.449 18 N N -0.060 118.652 118.700 0.021 0.000 2.549 18 N HA 0.129 4.871 4.740 0.003 0.000 0.281 18 N C 0.652 176.196 175.510 0.057 0.000 1.084 18 N CA -0.294 52.775 53.050 0.031 0.000 0.862 18 N CB 1.007 39.510 38.487 0.027 0.000 1.333 18 N HN -0.084 nan 8.380 nan 0.000 0.523 19 L N 3.177 124.433 121.223 0.055 0.000 1.944 19 L HA -0.187 4.155 4.340 0.003 0.000 0.218 19 L C 1.998 178.936 176.870 0.114 0.000 1.075 19 L CA 2.160 57.046 54.840 0.077 0.000 0.767 19 L CB -0.754 41.337 42.059 0.054 0.000 0.890 19 L HN 0.751 nan 8.230 nan 0.000 0.434 20 E N -0.325 119.934 120.200 0.097 0.000 2.267 20 E HA -0.287 4.065 4.350 0.003 0.000 0.197 20 E C 1.847 178.535 176.600 0.146 0.000 0.998 20 E CA 1.297 57.767 56.400 0.118 0.000 0.830 20 E CB -0.544 29.206 29.700 0.083 0.000 0.751 20 E HN 0.666 nan 8.360 nan 0.000 0.491 21 E N 0.566 120.839 120.200 0.122 0.000 2.299 21 E HA -0.002 4.350 4.350 0.003 0.000 0.193 21 E C 1.959 178.665 176.600 0.178 0.000 0.998 21 E CA 0.660 57.139 56.400 0.133 0.000 0.851 21 E CB -0.051 29.692 29.700 0.072 0.000 0.795 21 E HN 0.380 nan 8.360 nan 0.000 0.492 22 G N 0.544 109.457 108.800 0.189 0.000 2.551 22 G HA2 -0.101 3.861 3.960 0.003 0.000 0.216 22 G HA3 -0.101 3.861 3.960 0.003 0.000 0.216 22 G C 1.466 176.615 174.900 0.415 0.000 1.137 22 G CA -0.008 45.255 45.100 0.272 0.000 0.798 22 G HN 0.138 nan 8.290 nan 0.000 0.536 23 I N -0.067 120.720 120.570 0.362 0.000 2.233 23 I HA -0.160 4.013 4.170 0.003 0.000 0.243 23 I C 2.564 178.872 176.117 0.318 0.000 1.093 23 I CA 1.194 62.753 61.300 0.432 0.000 1.380 23 I CB -0.338 37.868 38.000 0.343 0.000 1.067 23 I HN 0.249 nan 8.210 nan 0.000 0.413 24 H N 0.893 120.078 119.070 0.191 0.000 2.352 24 H HA -0.271 4.287 4.556 0.003 0.000 0.299 24 H C 2.246 177.616 175.328 0.070 0.000 1.097 24 H CA 2.053 58.174 56.048 0.122 0.000 1.311 24 H CB -0.224 29.595 29.762 0.096 0.000 1.377 24 H HN 0.325 nan 8.280 nan 0.000 0.504 25 F N 0.891 120.688 119.950 -0.255 0.000 2.075 25 F HA -0.247 4.282 4.527 0.003 0.000 0.297 25 F C 1.987 177.439 175.800 -0.580 0.000 1.113 25 F CA 1.603 59.332 58.000 -0.451 0.000 1.218 25 F CB -0.720 38.050 39.000 -0.384 0.000 0.984 25 F HN 0.062 nan 8.300 nan 0.000 0.472 26 Y N -0.253 119.881 120.300 -0.277 0.000 2.352 26 Y HA -0.110 4.443 4.550 0.005 0.000 0.292 26 Y C 2.480 177.970 175.900 -0.684 0.000 1.136 26 Y CA 1.467 59.179 58.100 -0.648 0.000 1.227 26 Y CB -0.454 37.496 38.460 -0.849 0.000 0.991 26 Y HN 0.003 nan 8.280 nan 0.000 0.545 27 R N 0.031 120.347 120.500 -0.307 0.000 2.173 27 R HA 0.073 4.415 4.340 0.003 0.000 0.208 27 R C 1.088 177.346 176.300 -0.071 0.000 1.035 27 R CA 1.391 57.422 56.100 -0.115 0.000 1.004 27 R CB -0.198 30.169 30.300 0.112 0.000 0.917 27 R HN 0.369 nan 8.270 nan 0.000 0.462 28 N N -1.600 116.914 118.700 -0.311 0.000 2.463 28 N HA 0.044 4.786 4.740 0.003 0.000 0.183 28 N C 0.873 176.060 175.510 -0.538 0.000 1.064 28 N CA 0.382 53.199 53.050 -0.388 0.000 0.879 28 N CB 0.828 39.026 38.487 -0.481 0.000 1.148 28 N HN -0.089 nan 8.380 nan 0.000 0.451 29 V N 0.980 120.453 119.914 -0.735 0.000 2.391 29 V HA -0.025 4.098 4.120 0.003 0.000 0.237 29 V C 1.953 177.612 176.094 -0.725 0.000 1.046 29 V CA 0.754 62.583 62.300 -0.785 0.000 1.053 29 V CB -0.407 30.682 31.823 -1.223 0.000 0.704 29 V HN 0.151 nan 8.190 nan 0.000 0.475 30 L N 1.637 122.291 121.223 -0.948 0.000 2.131 30 L HA 0.177 4.519 4.340 0.003 0.000 0.210 30 L C 1.579 178.177 176.870 -0.455 0.000 1.092 30 L CA 1.985 56.388 54.840 -0.729 0.000 0.759 30 L CB -0.938 40.574 42.059 -0.913 0.000 0.903 30 L HN 0.647 nan 8.230 nan 0.000 0.435 31 G N -0.955 107.621 108.800 -0.374 0.000 2.182 31 G HA2 -0.221 3.741 3.960 0.003 0.000 0.248 31 G HA3 -0.221 3.741 3.960 0.003 0.000 0.248 31 G C -0.064 174.796 174.900 -0.066 0.000 1.042 31 G CA 0.267 45.290 45.100 -0.128 0.000 0.775 31 G HN 0.231 nan 8.290 nan 0.000 0.501 32 L N -0.476 120.637 121.223 -0.183 0.000 2.456 32 L HA 0.624 4.966 4.340 0.003 0.000 0.257 32 L C 1.011 177.929 176.870 0.080 0.000 1.162 32 L CA -0.885 53.901 54.840 -0.090 0.000 0.808 32 L CB 1.386 43.279 42.059 -0.276 0.000 1.136 32 L HN 0.011 nan 8.230 nan 0.000 0.466 33 V N 1.102 121.132 119.914 0.193 0.000 2.407 33 V HA 0.240 4.362 4.120 0.003 0.000 0.278 33 V C 0.268 176.547 176.094 0.309 0.000 1.037 33 V CA -0.804 61.617 62.300 0.202 0.000 0.900 33 V CB 1.242 33.157 31.823 0.153 0.000 0.983 33 V HN 0.711 nan 8.190 nan 0.000 0.459 34 E N 2.731 123.099 120.200 0.279 0.000 2.290 34 E HA 0.188 4.540 4.350 0.003 0.000 0.277 34 E C 0.690 177.264 176.600 -0.043 0.000 1.035 34 E CA 0.185 56.651 56.400 0.111 0.000 0.873 34 E CB 1.123 30.874 29.700 0.084 0.000 1.029 34 E HN 0.882 nan 8.360 nan 0.000 0.419 35 T N 0.548 115.002 114.554 -0.167 0.000 2.985 35 T HA 0.438 4.790 4.350 0.003 0.000 0.254 35 T C 0.513 175.096 174.700 -0.195 0.000 1.021 35 T CA 0.104 62.039 62.100 -0.275 0.000 0.957 35 T CB 0.783 69.240 68.868 -0.685 0.000 1.047 35 T HN 0.501 nan 8.240 nan 0.000 0.511 36 G N 0.466 109.193 108.800 -0.123 0.000 2.325 36 G HA2 0.529 4.491 3.960 0.003 0.000 0.297 36 G HA3 0.529 4.491 3.960 0.003 0.000 0.297 36 G C -2.170 172.727 174.900 -0.005 0.000 1.448 36 G CA -1.267 43.796 45.100 -0.061 0.000 0.838 36 G HN 0.315 nan 8.290 nan 0.000 0.579 37 R N 0.488 120.982 120.500 -0.009 0.000 2.515 37 R HA 0.492 4.834 4.340 0.003 0.000 0.291 37 R C -1.021 175.305 176.300 0.042 0.000 1.046 37 R CA -0.848 55.295 56.100 0.071 0.000 0.914 37 R CB 2.074 32.393 30.300 0.032 0.000 1.191 37 R HN 0.801 nan 8.270 nan 0.000 0.435 38 D N 0.269 120.744 120.400 0.124 0.000 2.466 38 D HA 0.101 4.743 4.640 0.003 0.000 0.262 38 D C 0.104 176.433 176.300 0.049 0.000 1.177 38 D CA -0.586 53.454 54.000 0.067 0.000 1.035 38 D CB 0.739 41.611 40.800 0.121 0.000 1.105 38 D HN 0.290 nan 8.370 nan 0.000 0.551 39 D N -0.700 119.716 120.400 0.027 0.000 2.264 39 D HA -0.140 4.502 4.640 0.003 0.000 0.208 39 D C 1.446 177.759 176.300 0.022 0.000 0.966 39 D CA 0.947 54.958 54.000 0.018 0.000 0.864 39 D CB -0.048 40.757 40.800 0.008 0.000 0.933 39 D HN 0.537 nan 8.370 nan 0.000 0.499 40 Q N -0.206 119.613 119.800 0.031 0.000 2.472 40 Q HA 0.149 4.491 4.340 0.003 0.000 0.208 40 Q C 1.119 177.129 176.000 0.017 0.000 0.958 40 Q CA 0.568 56.385 55.803 0.023 0.000 0.932 40 Q CB 0.350 29.104 28.738 0.027 0.000 1.007 40 Q HN 0.304 nan 8.270 nan 0.000 0.508 41 G N 1.503 110.319 108.800 0.026 0.000 2.137 41 G HA2 -0.289 3.673 3.960 0.003 0.000 0.237 41 G HA3 -0.289 3.673 3.960 0.003 0.000 0.237 41 G C -0.287 174.616 174.900 0.005 0.000 1.002 41 G CA -0.173 44.938 45.100 0.019 0.000 0.702 41 G HN 0.220 nan 8.290 nan 0.000 0.515 42 R N -0.736 119.770 120.500 0.009 0.000 2.404 42 R HA 0.692 5.034 4.340 0.003 0.000 0.291 42 R C -0.030 176.254 176.300 -0.026 0.000 1.025 42 R CA -0.457 55.596 56.100 -0.079 0.000 0.991 42 R CB 2.392 32.579 30.300 -0.189 0.000 1.053 42 R HN 0.349 nan 8.270 nan 0.000 0.479 43 V N 3.824 123.649 119.914 -0.148 0.000 2.555 43 V HA 0.481 4.603 4.120 0.003 0.000 0.302 43 V C -1.431 174.433 176.094 -0.383 0.000 1.038 43 V CA -0.663 61.557 62.300 -0.133 0.000 0.887 43 V CB 1.167 32.881 31.823 -0.182 0.000 0.991 43 V HN 0.580 nan 8.190 nan 0.000 0.434 44 Y N 5.887 125.904 120.300 -0.470 0.000 2.420 44 Y HA 0.750 5.301 4.550 0.002 0.000 0.334 44 Y C -0.233 175.271 175.900 -0.659 0.000 1.094 44 Y CA -1.127 56.729 58.100 -0.406 0.000 1.126 44 Y CB 1.538 39.922 38.460 -0.126 0.000 1.217 44 Y HN 0.582 nan 8.280 nan 0.000 0.462 45 F N 0.882 120.913 119.950 0.136 0.000 2.613 45 F HA 0.664 5.194 4.527 0.004 0.000 0.314 45 F C -0.736 175.127 175.800 0.106 0.000 1.075 45 F CA -1.325 56.731 58.000 0.093 0.000 0.945 45 F CB 2.518 41.570 39.000 0.087 0.000 1.310 45 F HN 0.312 nan 8.300 nan 0.000 0.467 46 K N 0.181 120.761 120.400 0.300 0.000 2.523 46 K HA 0.681 5.003 4.320 0.003 0.000 0.257 46 K C -1.686 175.014 176.600 0.167 0.000 0.932 46 K CA -0.757 55.650 56.287 0.201 0.000 0.812 46 K CB 1.456 34.026 32.500 0.117 0.000 1.326 46 K HN 0.618 nan 8.250 nan 0.000 0.433 47 C N 2.642 122.019 119.300 0.129 0.000 2.703 47 C HA 0.069 4.531 4.460 0.003 0.000 0.411 47 C C 2.007 177.014 174.990 0.028 0.000 1.290 47 C CA -0.495 58.562 59.018 0.064 0.000 2.054 47 C CB -0.467 27.273 27.740 -0.000 0.000 2.732 47 C HN 1.127 nan 8.230 nan 0.000 0.650 48 W N 1.164 122.498 121.300 0.057 0.000 2.374 48 W HA -0.088 4.574 4.660 0.004 0.000 0.288 48 W C 0.971 177.530 176.519 0.066 0.000 1.218 48 W CA 1.619 58.998 57.345 0.055 0.000 1.245 48 W CB -0.704 28.786 29.460 0.050 0.000 1.126 48 W HN 0.653 nan 8.180 nan 0.000 0.545 49 D N 0.699 120.472 120.400 -1.045 0.000 2.348 49 D HA -0.000 4.642 4.640 0.003 0.000 0.211 49 D C 0.449 176.540 176.300 -0.348 0.000 0.998 49 D CA 0.368 53.809 54.000 -0.932 0.000 0.873 49 D CB 0.091 40.027 40.800 -1.439 0.000 0.925 49 D HN 0.230 nan 8.370 nan 0.000 0.524 50 E N -0.458 119.610 120.200 -0.220 0.000 2.397 50 E HA 0.247 4.599 4.350 0.003 0.000 0.254 50 E C 1.025 177.616 176.600 -0.015 0.000 1.231 50 E CA -0.134 56.218 56.400 -0.080 0.000 0.954 50 E CB 0.988 30.678 29.700 -0.018 0.000 1.024 50 E HN 0.040 nan 8.360 nan 0.000 0.481 51 R N 0.166 120.679 120.500 0.022 0.000 2.316 51 R HA 0.095 4.437 4.340 0.003 0.000 0.201 51 R C -0.377 175.967 176.300 0.074 0.000 0.888 51 R CA -0.136 55.993 56.100 0.048 0.000 1.041 51 R CB 0.451 30.778 30.300 0.045 0.000 1.115 51 R HN 0.425 nan 8.270 nan 0.000 0.559 52 D N 0.523 120.979 120.400 0.093 0.000 2.341 52 D HA -0.023 4.619 4.640 0.003 0.000 0.245 52 D C 0.951 177.340 176.300 0.148 0.000 1.106 52 D CA 0.117 54.199 54.000 0.136 0.000 0.905 52 D CB 0.621 41.524 40.800 0.172 0.000 1.202 52 D HN 0.067 nan 8.370 nan 0.000 0.426 53 H N 0.827 119.939 119.070 0.069 0.000 2.431 53 H HA -0.162 4.397 4.556 0.005 0.000 0.297 53 H C -0.088 175.299 175.328 0.099 0.000 1.115 53 H CA 1.428 57.507 56.048 0.051 0.000 1.277 53 H CB 0.484 30.243 29.762 -0.006 0.000 1.372 53 H HN 0.372 nan 8.280 nan 0.000 0.516 54 S N -2.094 113.746 115.700 0.234 0.000 2.567 54 S HA 0.336 4.809 4.470 0.003 0.000 0.270 54 S C 0.320 175.076 174.600 0.259 0.000 1.152 54 S CA -0.339 58.010 58.200 0.248 0.000 0.835 54 S CB 1.310 64.751 63.200 0.403 0.000 1.115 54 S HN 0.384 nan 8.310 nan 0.000 0.459 55 C N -0.317 119.141 119.300 0.263 0.000 4.259 55 C HA 0.599 5.061 4.460 0.003 0.000 0.404 55 C C -0.549 174.627 174.990 0.309 0.000 1.673 55 C CA -0.289 58.884 59.018 0.258 0.000 2.002 55 C CB -1.192 26.677 27.740 0.215 0.000 3.094 55 C HN 0.896 nan 8.230 nan 0.000 0.681 56 Y N 1.193 121.578 120.300 0.141 0.000 2.401 56 Y HA 0.747 5.300 4.550 0.004 0.000 0.330 56 Y C -1.433 174.462 175.900 -0.009 0.000 1.071 56 Y CA -0.970 57.176 58.100 0.076 0.000 1.049 56 Y CB 1.125 39.680 38.460 0.160 0.000 1.239 56 Y HN 0.185 nan 8.280 nan 0.000 0.437 57 I N 6.921 127.236 120.570 -0.425 0.000 2.465 57 I HA 0.441 4.613 4.170 0.003 0.000 0.291 57 I C -1.099 174.688 176.117 -0.550 0.000 1.014 57 I CA -0.456 60.532 61.300 -0.518 0.000 1.093 57 I CB 1.632 39.210 38.000 -0.703 0.000 1.267 57 I HN 0.398 nan 8.210 nan 0.000 0.431 58 I N 5.810 126.168 120.570 -0.353 0.000 2.404 58 I HA 0.541 4.713 4.170 0.003 0.000 0.293 58 I C -0.065 175.936 176.117 -0.193 0.000 0.992 58 I CA -0.414 60.743 61.300 -0.239 0.000 1.149 58 I CB 1.420 39.409 38.000 -0.019 0.000 1.315 58 I HN 0.462 nan 8.210 nan 0.000 0.446 59 R N 4.737 125.137 120.500 -0.167 0.000 2.561 59 R HA 0.391 4.733 4.340 0.003 0.000 0.297 59 R C -0.630 175.634 176.300 -0.060 0.000 0.969 59 R CA -0.676 55.356 56.100 -0.114 0.000 0.879 59 R CB 1.329 31.550 30.300 -0.131 0.000 1.178 59 R HN 0.692 nan 8.270 nan 0.000 0.445 60 E N 2.797 122.980 120.200 -0.029 0.000 2.376 60 E HA 0.347 4.699 4.350 0.003 0.000 0.266 60 E C -1.318 175.273 176.600 -0.015 0.000 1.009 60 E CA 0.088 56.482 56.400 -0.010 0.000 0.902 60 E CB 0.952 30.655 29.700 0.004 0.000 0.972 60 E HN 0.647 nan 8.360 nan 0.000 0.439 61 A N 3.950 126.763 122.820 -0.012 0.000 2.602 61 A HA 0.284 4.606 4.320 0.003 0.000 0.290 61 A C -0.655 176.925 177.584 -0.008 0.000 1.114 61 A CA -0.744 51.286 52.037 -0.012 0.000 0.683 61 A CB 1.300 20.288 19.000 -0.019 0.000 1.281 61 A HN 0.672 nan 8.150 nan 0.000 0.416 62 D N 0.473 120.869 120.400 -0.006 0.000 2.336 62 D HA 0.261 4.903 4.640 0.003 0.000 0.229 62 D C -0.234 176.062 176.300 -0.007 0.000 1.061 62 D CA 1.385 55.382 54.000 -0.005 0.000 0.875 62 D CB 0.307 41.105 40.800 -0.003 0.000 0.904 62 D HN 0.420 nan 8.370 nan 0.000 0.525 63 T N -0.132 114.418 114.554 -0.007 0.000 3.041 63 T HA 0.618 4.970 4.350 0.003 0.000 0.321 63 T C -0.430 174.265 174.700 -0.008 0.000 1.184 63 T CA -0.917 61.179 62.100 -0.007 0.000 1.050 63 T CB 1.940 70.807 68.868 -0.002 0.000 1.159 63 T HN -0.031 nan 8.240 nan 0.000 0.469 64 A N 1.489 124.305 122.820 -0.006 0.000 2.296 64 A HA 0.966 5.288 4.320 0.003 0.000 0.264 64 A C 0.943 178.528 177.584 0.002 0.000 1.097 64 A CA 0.542 52.579 52.037 -0.001 0.000 0.811 64 A CB -0.206 18.796 19.000 0.004 0.000 1.072 64 A HN 1.848 nan 8.150 nan 0.000 0.495 65 G N -1.453 107.349 108.800 0.003 0.000 2.334 65 G HA2 0.303 4.265 3.960 0.003 0.000 0.315 65 G HA3 0.303 4.265 3.960 0.003 0.000 0.315 65 G C -1.018 173.865 174.900 -0.028 0.000 1.284 65 G CA -0.239 44.862 45.100 0.002 0.000 0.985 65 G HN 1.414 nan 8.290 nan 0.000 0.504 66 I N 0.351 120.908 120.570 -0.022 0.000 2.441 66 I HA 0.489 4.661 4.170 0.003 0.000 0.295 66 I C 0.238 176.324 176.117 -0.051 0.000 0.994 66 I CA -1.099 60.162 61.300 -0.064 0.000 1.144 66 I CB 1.657 39.635 38.000 -0.037 0.000 1.314 66 I HN 0.584 nan 8.210 nan 0.000 0.445 67 D N 6.344 126.657 120.400 -0.146 0.000 2.202 67 D HA 0.105 4.747 4.640 0.003 0.000 0.214 67 D C -0.369 175.992 176.300 0.102 0.000 0.967 67 D CA 1.626 55.594 54.000 -0.053 0.000 0.871 67 D CB 0.248 40.972 40.800 -0.126 0.000 1.020 67 D HN 0.418 nan 8.370 nan 0.000 0.474 68 F N -2.083 117.882 119.950 0.026 0.000 2.741 68 F HA 0.589 5.121 4.527 0.009 0.000 0.313 68 F C -1.703 174.190 175.800 0.154 0.000 1.153 68 F CA -1.742 56.303 58.000 0.076 0.000 0.931 68 F CB 1.305 40.336 39.000 0.052 0.000 1.335 68 F HN -0.238 nan 8.300 nan 0.000 0.460 69 F N 1.048 121.151 119.950 0.254 0.000 2.617 69 F HA 0.764 5.293 4.527 0.004 0.000 0.325 69 F C -0.345 175.475 175.800 0.034 0.000 1.179 69 F CA -0.623 57.420 58.000 0.071 0.000 0.965 69 F CB 1.714 40.642 39.000 -0.119 0.000 1.232 69 F HN 0.934 nan 8.300 nan 0.000 0.461 70 G N 4.304 112.887 108.800 -0.362 0.000 2.417 70 G HA2 0.598 4.560 3.960 0.003 0.000 0.334 70 G HA3 0.598 4.560 3.960 0.003 0.000 0.334 70 G C -1.938 172.481 174.900 -0.803 0.000 1.150 70 G CA -0.464 44.362 45.100 -0.456 0.000 0.923 70 G HN 0.428 nan 8.290 nan 0.000 0.485 71 F N -0.096 119.703 119.950 -0.252 0.000 2.508 71 F HA 0.511 5.039 4.527 0.002 0.000 0.325 71 F C 0.548 176.002 175.800 -0.577 0.000 1.090 71 F CA -0.850 56.994 58.000 -0.261 0.000 0.945 71 F CB 2.639 41.659 39.000 0.034 0.000 1.156 71 F HN 0.352 nan 8.300 nan 0.000 0.463 72 K N 2.495 122.627 120.400 -0.447 0.000 2.143 72 K HA 0.706 5.028 4.320 0.003 0.000 0.272 72 K C -1.037 175.410 176.600 -0.255 0.000 1.001 72 K CA -0.597 55.261 56.287 -0.714 0.000 0.915 72 K CB 1.226 33.425 32.500 -0.501 0.000 1.047 72 K HN 0.565 nan 8.250 nan 0.000 0.458 73 V N 2.095 121.888 119.914 -0.203 0.000 3.019 73 V HA 0.317 4.439 4.120 0.003 0.000 0.317 73 V C 0.989 177.056 176.094 -0.046 0.000 1.094 73 V CA -0.955 61.299 62.300 -0.078 0.000 1.000 73 V CB 1.416 33.216 31.823 -0.038 0.000 1.060 73 V HN 0.928 nan 8.190 nan 0.000 0.443 74 L N 1.447 122.656 121.223 -0.024 0.000 2.043 74 L HA 0.048 4.390 4.340 0.003 0.000 0.212 74 L C 0.661 177.535 176.870 0.007 0.000 1.075 74 L CA 2.879 57.715 54.840 -0.007 0.000 0.752 74 L CB -0.610 41.447 42.059 -0.004 0.000 0.891 74 L HN 1.220 nan 8.230 nan 0.000 0.432 75 D N -5.668 114.739 120.400 0.010 0.000 2.725 75 D HA 0.143 4.785 4.640 0.003 0.000 0.292 75 D C 0.337 176.652 176.300 0.025 0.000 1.288 75 D CA -0.598 53.415 54.000 0.022 0.000 0.784 75 D CB 0.463 41.274 40.800 0.019 0.000 1.308 75 D HN -0.212 nan 8.370 nan 0.000 0.429 76 K N -0.061 120.357 120.400 0.030 0.000 2.020 76 K HA -0.118 4.204 4.320 0.003 0.000 0.212 76 K C 2.083 178.697 176.600 0.022 0.000 1.050 76 K CA 2.031 58.336 56.287 0.031 0.000 0.929 76 K CB -0.539 31.978 32.500 0.028 0.000 0.714 76 K HN 0.448 nan 8.250 nan 0.000 0.443 77 A N 1.108 123.938 122.820 0.017 0.000 1.884 77 A HA -0.253 4.069 4.320 0.003 0.000 0.219 77 A C 2.321 179.910 177.584 0.009 0.000 1.197 77 A CA 2.545 54.589 52.037 0.011 0.000 0.637 77 A CB -1.365 17.640 19.000 0.010 0.000 0.827 77 A HN 0.356 nan 8.150 nan 0.000 0.450 78 T N -0.238 114.321 114.554 0.008 0.000 2.759 78 T HA -0.143 4.210 4.350 0.003 0.000 0.269 78 T C 1.814 176.517 174.700 0.004 0.000 1.042 78 T CA 1.547 63.649 62.100 0.004 0.000 1.140 78 T CB -0.343 68.526 68.868 0.002 0.000 0.864 78 T HN 0.352 nan 8.240 nan 0.000 0.455 79 L N 1.208 122.439 121.223 0.014 0.000 2.072 79 L HA 0.019 4.361 4.340 0.003 0.000 0.205 79 L C 2.324 179.203 176.870 0.016 0.000 1.079 79 L CA 1.724 56.577 54.840 0.022 0.000 0.752 79 L CB -0.490 41.594 42.059 0.041 0.000 0.906 79 L HN 0.006 nan 8.230 nan 0.000 0.436 80 E N 0.071 120.279 120.200 0.014 0.000 2.106 80 E HA -0.254 4.099 4.350 0.003 0.000 0.192 80 E C 2.107 178.706 176.600 -0.003 0.000 0.984 80 E CA 1.115 57.520 56.400 0.008 0.000 0.806 80 E CB -0.241 29.464 29.700 0.009 0.000 0.750 80 E HN 0.554 nan 8.360 nan 0.000 0.458 81 K N 0.479 120.877 120.400 -0.004 0.000 2.057 81 K HA -0.131 4.191 4.320 0.003 0.000 0.206 81 K C 2.074 178.658 176.600 -0.026 0.000 1.050 81 K CA 0.671 56.951 56.287 -0.012 0.000 0.935 81 K CB 0.003 32.498 32.500 -0.009 0.000 0.715 81 K HN -0.031 nan 8.250 nan 0.000 0.439 82 L N 1.875 123.081 121.223 -0.030 0.000 2.083 82 L HA -0.164 4.178 4.340 0.003 0.000 0.209 82 L C 2.024 178.844 176.870 -0.083 0.000 1.083 82 L CA 1.881 56.685 54.840 -0.059 0.000 0.752 82 L CB -0.863 41.171 42.059 -0.042 0.000 0.899 82 L HN 0.317 nan 8.230 nan 0.000 0.433 83 D N -0.829 119.543 120.400 -0.047 0.000 2.123 83 D HA -0.196 4.446 4.640 0.003 0.000 0.196 83 D C 2.162 178.430 176.300 -0.054 0.000 0.992 83 D CA 1.401 55.374 54.000 -0.046 0.000 0.833 83 D CB 0.124 40.919 40.800 -0.009 0.000 0.954 83 D HN 0.272 nan 8.370 nan 0.000 0.455 84 A N 0.097 122.894 122.820 -0.038 0.000 1.873 84 A HA -0.143 4.179 4.320 0.003 0.000 0.215 84 A C 1.993 179.554 177.584 -0.039 0.000 1.186 84 A CA 1.931 53.950 52.037 -0.030 0.000 0.616 84 A CB -0.772 18.218 19.000 -0.017 0.000 0.823 84 A HN 0.218 nan 8.150 nan 0.000 0.442 85 D N -0.100 120.269 120.400 -0.052 0.000 2.149 85 D HA -0.123 4.519 4.640 0.003 0.000 0.198 85 D C 1.802 178.053 176.300 -0.081 0.000 0.990 85 D CA 1.002 54.970 54.000 -0.054 0.000 0.839 85 D CB -0.226 40.535 40.800 -0.066 0.000 0.948 85 D HN 0.420 nan 8.370 nan 0.000 0.460 86 L N 0.245 121.372 121.223 -0.160 0.000 2.093 86 L HA -0.174 4.168 4.340 0.003 0.000 0.208 86 L C 2.365 179.170 176.870 -0.109 0.000 1.085 86 L CA 1.118 55.807 54.840 -0.252 0.000 0.755 86 L CB -0.237 41.547 42.059 -0.458 0.000 0.904 86 L HN 0.081 nan 8.230 nan 0.000 0.435 87 Q N -0.640 119.120 119.800 -0.067 0.000 2.123 87 Q HA -0.096 4.246 4.340 0.003 0.000 0.199 87 Q C 2.360 178.365 176.000 0.008 0.000 0.966 87 Q CA 1.227 57.018 55.803 -0.020 0.000 0.845 87 Q CB -0.171 28.556 28.738 -0.018 0.000 0.907 87 Q HN 0.537 nan 8.270 nan 0.000 0.439 88 A N -0.003 122.824 122.820 0.012 0.000 2.121 88 A HA -0.180 4.142 4.320 0.003 0.000 0.218 88 A C 1.674 179.286 177.584 0.047 0.000 1.154 88 A CA 0.860 52.909 52.037 0.020 0.000 0.679 88 A CB -0.469 18.541 19.000 0.017 0.000 0.795 88 A HN 0.466 nan 8.150 nan 0.000 0.458 89 Y N -0.803 119.454 120.300 -0.070 0.000 2.490 89 Y HA 0.295 4.846 4.550 0.002 0.000 0.285 89 Y C 1.704 177.573 175.900 -0.052 0.000 1.117 89 Y CA 1.108 59.169 58.100 -0.066 0.000 1.262 89 Y CB 0.344 38.745 38.460 -0.097 0.000 1.043 89 Y HN 0.411 nan 8.280 nan 0.000 0.553 90 G N -0.237 108.604 108.800 0.068 0.000 2.296 90 G HA2 -0.196 3.766 3.960 0.003 0.000 0.188 90 G HA3 -0.196 3.766 3.960 0.003 0.000 0.188 90 G C -0.148 174.788 174.900 0.059 0.000 1.000 90 G CA -0.084 45.028 45.100 0.021 0.000 0.672 90 G HN 0.150 nan 8.290 nan 0.000 0.483 91 L N 3.089 124.368 121.223 0.093 0.000 2.462 91 L HA 0.410 4.752 4.340 0.003 0.000 0.272 91 L C 1.418 178.318 176.870 0.049 0.000 1.166 91 L CA 0.405 55.289 54.840 0.073 0.000 0.880 91 L CB 0.858 42.916 42.059 -0.001 0.000 1.142 91 L HN 0.380 nan 8.230 nan 0.000 0.473 92 T N -0.389 114.213 114.554 0.079 0.000 2.814 92 T HA 0.227 4.579 4.350 0.003 0.000 0.297 92 T C 0.186 174.946 174.700 0.100 0.000 0.956 92 T CA -0.740 61.402 62.100 0.071 0.000 1.123 92 T CB 0.622 69.530 68.868 0.068 0.000 0.902 92 T HN 0.511 nan 8.240 nan 0.000 0.528 93 T N 3.562 118.160 114.554 0.072 0.000 2.859 93 T HA 0.550 4.902 4.350 0.003 0.000 0.281 93 T C -0.029 174.718 174.700 0.078 0.000 1.005 93 T CA -0.579 61.575 62.100 0.091 0.000 1.025 93 T CB 1.433 70.325 68.868 0.040 0.000 0.977 93 T HN 0.770 nan 8.240 nan 0.000 0.458 94 T N 2.827 117.437 114.554 0.093 0.000 2.841 94 T HA 0.538 4.890 4.350 0.003 0.000 0.283 94 T C -0.341 174.387 174.700 0.047 0.000 1.000 94 T CA -0.787 61.347 62.100 0.056 0.000 0.977 94 T CB 1.421 70.316 68.868 0.044 0.000 0.979 94 T HN 0.261 nan 8.240 nan 0.000 0.446 95 R N 2.887 123.404 120.500 0.029 0.000 2.246 95 R HA 0.537 4.879 4.340 0.003 0.000 0.332 95 R C -1.045 175.257 176.300 0.005 0.000 0.974 95 R CA -0.728 55.385 56.100 0.022 0.000 0.837 95 R CB -0.326 29.987 30.300 0.022 0.000 1.145 95 R HN 0.597 nan 8.270 nan 0.000 0.467 96 I N 7.403 127.968 120.570 -0.008 0.000 2.365 96 I HA 0.323 4.496 4.170 0.003 0.000 0.291 96 I C -1.662 174.446 176.117 -0.016 0.000 1.004 96 I CA -2.017 59.266 61.300 -0.029 0.000 1.311 96 I CB 1.525 39.480 38.000 -0.075 0.000 1.401 96 I HN 0.505 nan 8.210 nan 0.000 0.491 97 P HA 0.121 nan 4.420 nan 0.000 0.274 97 P C -0.615 176.675 177.300 -0.018 0.000 1.231 97 P CA -0.414 62.679 63.100 -0.012 0.000 0.790 97 P CB 0.741 32.434 31.700 -0.011 0.000 0.951 98 A N 1.656 124.468 122.820 -0.014 0.000 2.520 98 A HA 0.383 4.705 4.320 0.003 0.000 0.235 98 A C 1.574 179.137 177.584 -0.035 0.000 1.065 98 A CA 0.814 52.838 52.037 -0.023 0.000 0.764 98 A CB -1.525 17.465 19.000 -0.016 0.000 1.002 98 A HN 0.900 nan 8.150 nan 0.000 0.502 99 G N 0.385 109.153 108.800 -0.053 0.000 2.189 99 G HA2 -0.313 3.649 3.960 0.003 0.000 0.267 99 G HA3 -0.313 3.649 3.960 0.003 0.000 0.267 99 G C 0.998 175.869 174.900 -0.049 0.000 0.975 99 G CA 0.946 46.007 45.100 -0.065 0.000 0.644 99 G HN 0.934 nan 8.290 nan 0.000 0.537 100 E N -0.233 119.946 120.200 -0.035 0.000 2.153 100 E HA 0.025 4.377 4.350 0.003 0.000 0.194 100 E C 1.281 177.883 176.600 0.004 0.000 0.988 100 E CA 0.778 57.167 56.400 -0.019 0.000 0.811 100 E CB -0.035 29.648 29.700 -0.027 0.000 0.746 100 E HN 0.638 nan 8.360 nan 0.000 0.466 101 M N 0.790 120.389 119.600 -0.003 0.000 2.436 101 M HA 0.269 4.751 4.480 0.003 0.000 0.331 101 M C -0.426 175.846 176.300 -0.046 0.000 1.135 101 M CA -0.723 54.620 55.300 0.072 0.000 0.987 101 M CB 1.851 34.490 32.600 0.065 0.000 1.687 101 M HN -0.120 nan 8.290 nan 0.000 0.445 102 L N 4.011 125.135 121.223 -0.165 0.000 2.543 102 L HA -0.067 4.275 4.340 0.003 0.000 0.285 102 L C 0.854 177.417 176.870 -0.512 0.000 1.236 102 L CA 0.214 54.769 54.840 -0.476 0.000 0.871 102 L CB 0.156 41.660 42.059 -0.925 0.000 1.121 102 L HN 0.792 nan 8.230 nan 0.000 0.501 103 E N -0.068 119.844 120.200 -0.480 0.000 2.885 103 E HA -0.212 4.140 4.350 0.003 0.000 0.267 103 E C -0.085 176.364 176.600 -0.250 0.000 1.100 103 E CA 1.218 57.364 56.400 -0.424 0.000 0.779 103 E CB -1.723 27.517 29.700 -0.766 0.000 1.383 103 E HN 0.726 nan 8.360 nan 0.000 0.443 104 T N -0.118 114.317 114.554 -0.198 0.000 2.823 104 T HA 0.568 4.920 4.350 0.003 0.000 0.279 104 T C 0.810 175.447 174.700 -0.106 0.000 0.998 104 T CA -0.145 61.857 62.100 -0.163 0.000 0.994 104 T CB 2.037 70.798 68.868 -0.178 0.000 0.960 104 T HN 0.219 nan 8.240 nan 0.000 0.448 105 G N 1.295 110.053 108.800 -0.069 0.000 2.525 105 G HA2 0.375 4.337 3.960 0.003 0.000 0.276 105 G HA3 0.375 4.337 3.960 0.003 0.000 0.276 105 G C -0.099 174.800 174.900 -0.002 0.000 1.388 105 G CA -0.643 44.450 45.100 -0.011 0.000 1.050 105 G HN 0.862 nan 8.290 nan 0.000 0.520 106 E N -0.858 119.358 120.200 0.027 0.000 2.331 106 E HA 0.444 4.796 4.350 0.003 0.000 0.272 106 E C -0.410 176.234 176.600 0.073 0.000 1.036 106 E CA -0.386 56.032 56.400 0.030 0.000 0.864 106 E CB 0.874 30.589 29.700 0.025 0.000 1.035 106 E HN 0.428 nan 8.360 nan 0.000 0.408 107 R N 1.636 122.172 120.500 0.061 0.000 2.854 107 R HA 0.536 4.878 4.340 0.003 0.000 0.271 107 R C -1.051 175.295 176.300 0.076 0.000 0.996 107 R CA -1.087 55.077 56.100 0.107 0.000 0.961 107 R CB 1.938 32.306 30.300 0.112 0.000 1.182 107 R HN 0.330 nan 8.270 nan 0.000 0.479 108 V N 1.881 121.861 119.914 0.110 0.000 2.370 108 V HA 0.411 4.533 4.120 0.003 0.000 0.279 108 V C -0.046 176.147 176.094 0.166 0.000 1.029 108 V CA -0.549 61.822 62.300 0.118 0.000 0.870 108 V CB 1.137 33.034 31.823 0.123 0.000 0.984 108 V HN 0.584 nan 8.190 nan 0.000 0.451 109 R N 5.170 125.753 120.500 0.138 0.000 2.562 109 R HA 0.743 5.085 4.340 0.003 0.000 0.298 109 R C -1.451 174.984 176.300 0.226 0.000 0.961 109 R CA -0.452 55.716 56.100 0.114 0.000 0.881 109 R CB 1.680 31.963 30.300 -0.029 0.000 1.159 109 R HN 0.672 nan 8.270 nan 0.000 0.450 110 F N -0.261 119.717 119.950 0.047 0.000 2.662 110 F HA 0.511 5.038 4.527 0.001 0.000 0.312 110 F C -1.217 174.633 175.800 0.082 0.000 1.113 110 F CA -1.128 56.901 58.000 0.048 0.000 0.951 110 F CB 1.522 40.537 39.000 0.024 0.000 1.344 110 F HN 0.419 nan 8.300 nan 0.000 0.462 111 E N 2.445 122.722 120.200 0.128 0.000 2.179 111 E HA 0.524 4.876 4.350 0.003 0.000 0.275 111 E C -1.271 175.429 176.600 0.166 0.000 0.945 111 E CA -0.742 55.693 56.400 0.058 0.000 0.792 111 E CB 1.612 31.361 29.700 0.081 0.000 1.125 111 E HN 0.767 nan 8.360 nan 0.000 0.397 112 L N 4.820 126.123 121.223 0.133 0.000 2.469 112 L HA 0.271 4.613 4.340 0.003 0.000 0.253 112 L C -1.652 175.316 176.870 0.162 0.000 1.143 112 L CA -1.786 53.178 54.840 0.207 0.000 0.804 112 L CB 0.476 42.689 42.059 0.258 0.000 1.214 112 L HN 0.533 nan 8.230 nan 0.000 0.476 113 P HA -0.097 nan 4.420 nan 0.000 0.223 113 P C 1.185 178.546 177.300 0.102 0.000 1.151 113 P CA 0.796 63.958 63.100 0.103 0.000 0.787 113 P CB 0.208 31.959 31.700 0.086 0.000 0.788 114 S N -2.084 113.712 115.700 0.160 0.000 2.562 114 S HA 0.217 4.689 4.470 0.003 0.000 0.221 114 S C 1.722 176.335 174.600 0.022 0.000 0.975 114 S CA 0.621 58.945 58.200 0.207 0.000 0.918 114 S CB -1.079 62.409 63.200 0.481 0.000 0.772 114 S HN 0.262 nan 8.310 nan 0.000 0.531 115 G N 0.543 109.348 108.800 0.008 0.000 2.195 115 G HA2 -0.213 3.749 3.960 0.003 0.000 0.246 115 G HA3 -0.213 3.749 3.960 0.003 0.000 0.246 115 G C -0.161 174.643 174.900 -0.161 0.000 0.984 115 G CA 0.101 45.136 45.100 -0.108 0.000 0.633 115 G HN 0.726 nan 8.290 nan 0.000 0.525 116 H N -0.170 118.978 119.070 0.130 0.000 2.505 116 H HA 0.693 5.250 4.556 0.003 0.000 0.351 116 H C 0.683 176.050 175.328 0.064 0.000 1.151 116 H CA -0.432 55.684 56.048 0.112 0.000 1.339 116 H CB 1.036 30.887 29.762 0.148 0.000 1.483 116 H HN 0.230 nan 8.280 nan 0.000 0.558 117 L N 3.223 124.554 121.223 0.180 0.000 2.307 117 L HA 0.328 4.670 4.340 0.003 0.000 0.282 117 L C -0.483 176.420 176.870 0.055 0.000 1.051 117 L CA -0.516 54.363 54.840 0.066 0.000 0.804 117 L CB 0.739 42.873 42.059 0.125 0.000 1.197 117 L HN 0.414 nan 8.230 nan 0.000 0.431 118 I N 2.401 122.828 120.570 -0.239 0.000 2.569 118 I HA 0.445 4.617 4.170 0.003 0.000 0.296 118 I C -0.188 175.846 176.117 -0.137 0.000 1.028 118 I CA -0.499 60.701 61.300 -0.166 0.000 1.082 118 I CB 2.041 39.850 38.000 -0.319 0.000 1.264 118 I HN 0.673 nan 8.210 nan 0.000 0.429 119 E N 4.370 124.628 120.200 0.097 0.000 2.277 119 E HA 0.682 5.034 4.350 0.003 0.000 0.266 119 E C -1.528 175.198 176.600 0.210 0.000 0.901 119 E CA -0.926 55.559 56.400 0.143 0.000 0.782 119 E CB 3.040 32.811 29.700 0.119 0.000 1.228 119 E HN 0.143 nan 8.360 nan 0.000 0.424 120 L N 2.253 123.606 121.223 0.216 0.000 2.386 120 L HA 0.492 4.834 4.340 0.003 0.000 0.271 120 L C -1.203 175.771 176.870 0.173 0.000 0.993 120 L CA -0.858 54.075 54.840 0.155 0.000 0.819 120 L CB 1.009 43.166 42.059 0.163 0.000 1.294 120 L HN 0.531 nan 8.230 nan 0.000 0.414 121 Y N 0.243 120.571 120.300 0.048 0.000 2.571 121 Y HA 0.784 5.335 4.550 0.001 0.000 0.341 121 Y C -0.097 175.825 175.900 0.037 0.000 1.076 121 Y CA -0.872 57.249 58.100 0.036 0.000 1.029 121 Y CB 1.535 40.015 38.460 0.033 0.000 1.308 121 Y HN 0.456 nan 8.280 nan 0.000 0.461 122 A N 0.832 123.792 122.820 0.233 0.000 2.229 122 A HA 0.341 4.663 4.320 0.003 0.000 0.211 122 A C 0.023 177.734 177.584 0.213 0.000 1.193 122 A CA 0.108 52.227 52.037 0.137 0.000 0.879 122 A CB 0.060 19.109 19.000 0.082 0.000 0.911 122 A HN 0.752 nan 8.150 nan 0.000 0.492 123 E N -0.333 120.041 120.200 0.290 0.000 2.234 123 E HA 0.564 4.916 4.350 0.003 0.000 0.266 123 E C -1.292 175.396 176.600 0.147 0.000 0.877 123 E CA -0.627 55.888 56.400 0.193 0.000 0.758 123 E CB 1.983 31.740 29.700 0.095 0.000 1.170 123 E HN 0.205 nan 8.360 nan 0.000 0.415 124 K N 1.452 121.926 120.400 0.124 0.000 2.587 124 K HA 0.163 4.485 4.320 0.003 0.000 0.256 124 K C -1.298 175.347 176.600 0.074 0.000 0.974 124 K CA -0.363 55.953 56.287 0.049 0.000 0.855 124 K CB 1.502 34.045 32.500 0.071 0.000 1.292 124 K HN 0.388 nan 8.250 nan 0.000 0.444 125 T N 2.558 117.127 114.554 0.026 0.000 2.891 125 T HA -0.084 4.268 4.350 0.003 0.000 0.296 125 T C 0.135 174.892 174.700 0.096 0.000 1.025 125 T CA 0.088 62.214 62.100 0.043 0.000 1.149 125 T CB -0.070 68.798 68.868 0.001 0.000 1.007 125 T HN 0.631 nan 8.240 nan 0.000 0.528 126 C N 5.967 125.315 119.300 0.080 0.000 2.349 126 C HA 0.460 4.922 4.460 0.003 0.000 0.348 126 C C 1.699 176.736 174.990 0.079 0.000 1.223 126 C CA -0.442 58.625 59.018 0.083 0.000 1.746 126 C CB -1.705 26.074 27.740 0.066 0.000 2.360 126 C HN 0.853 nan 8.230 nan 0.000 0.533 127 V N 4.540 124.507 119.914 0.088 0.000 3.565 127 V HA 0.594 4.716 4.120 0.003 0.000 0.260 127 V C 1.123 177.255 176.094 0.063 0.000 1.231 127 V CA 0.873 63.219 62.300 0.076 0.000 1.100 127 V CB -1.176 30.693 31.823 0.077 0.000 0.807 127 V HN 1.915 nan 8.190 nan 0.000 0.454 128 G N 2.177 111.016 108.800 0.065 0.000 2.663 128 G HA2 -0.212 3.750 3.960 0.003 0.000 0.686 128 G HA3 -0.212 3.750 3.960 0.003 0.000 0.686 128 G C -0.137 174.810 174.900 0.079 0.000 1.288 128 G CA -0.091 45.048 45.100 0.066 0.000 0.836 128 G HN 1.135 nan 8.290 nan 0.000 0.584 129 N N 0.122 118.879 118.700 0.096 0.000 2.376 129 N HA 0.402 5.144 4.740 0.003 0.000 0.249 129 N C 1.580 177.225 175.510 0.224 0.000 1.140 129 N CA 0.447 53.587 53.050 0.149 0.000 0.870 129 N CB 0.548 39.107 38.487 0.121 0.000 1.124 129 N HN 2.239 nan 8.380 nan 0.000 0.505 130 G N 0.569 109.462 108.800 0.155 0.000 2.205 130 G HA2 -0.322 3.640 3.960 0.003 0.000 0.269 130 G HA3 -0.322 3.640 3.960 0.003 0.000 0.269 130 G C 0.068 175.038 174.900 0.116 0.000 0.977 130 G CA 0.723 45.904 45.100 0.134 0.000 0.652 130 G HN 0.483 nan 8.290 nan 0.000 0.539 131 I N 1.253 121.903 120.570 0.134 0.000 2.648 131 I HA 0.453 4.625 4.170 0.003 0.000 0.304 131 I C 1.187 177.347 176.117 0.071 0.000 1.009 131 I CA -0.473 60.888 61.300 0.101 0.000 1.114 131 I CB 1.897 39.981 38.000 0.140 0.000 1.293 131 I HN 0.280 nan 8.210 nan 0.000 0.449 132 S N 2.254 117.980 115.700 0.045 0.000 2.576 132 S HA 0.009 4.481 4.470 0.003 0.000 0.272 132 S C 0.699 175.322 174.600 0.038 0.000 1.352 132 S CA -0.244 57.976 58.200 0.034 0.000 1.021 132 S CB 1.187 64.398 63.200 0.019 0.000 0.887 132 S HN 0.762 nan 8.310 nan 0.000 0.542 133 E N 0.465 120.684 120.200 0.033 0.000 2.371 133 E HA 0.110 4.462 4.350 0.003 0.000 0.194 133 E C 0.254 176.869 176.600 0.026 0.000 1.012 133 E CA 0.176 56.595 56.400 0.032 0.000 0.860 133 E CB 0.329 30.047 29.700 0.030 0.000 0.811 133 E HN 0.530 nan 8.360 nan 0.000 0.502 134 V N 1.132 121.058 119.914 0.021 0.000 2.495 134 V HA 0.266 4.388 4.120 0.003 0.000 0.298 134 V C -0.952 175.149 176.094 0.012 0.000 1.031 134 V CA -0.788 61.521 62.300 0.016 0.000 0.871 134 V CB 1.266 33.096 31.823 0.012 0.000 0.988 134 V HN 0.374 nan 8.190 nan 0.000 0.432 135 N N 4.326 123.032 118.700 0.011 0.000 2.705 135 N HA -0.109 4.633 4.740 0.003 0.000 0.255 135 N C -2.206 173.305 175.510 0.002 0.000 1.008 135 N CA 1.045 54.098 53.050 0.005 0.000 0.742 135 N CB -1.089 37.397 38.487 -0.002 0.000 0.906 135 N HN 0.773 nan 8.380 nan 0.000 0.541 136 P HA 0.230 nan 4.420 nan 0.000 0.268 136 P C -0.020 177.281 177.300 0.001 0.000 1.204 136 P CA -0.068 63.042 63.100 0.018 0.000 0.768 136 P CB 0.806 32.532 31.700 0.044 0.000 0.842 137 A N 5.742 128.545 122.820 -0.028 0.000 2.313 137 A HA 0.354 4.677 4.320 0.003 0.000 0.261 137 A C -0.884 176.675 177.584 -0.043 0.000 1.090 137 A CA -1.095 50.888 52.037 -0.091 0.000 0.807 137 A CB -0.727 18.163 19.000 -0.184 0.000 1.055 137 A HN 0.482 nan 8.150 nan 0.000 0.492 138 P HA 0.007 nan 4.420 nan 0.000 0.226 138 P C -0.104 177.384 177.300 0.313 0.000 1.153 138 P CA 1.163 64.325 63.100 0.104 0.000 0.777 138 P CB -0.007 31.771 31.700 0.130 0.000 0.794 139 W N -0.490 120.854 121.300 0.073 0.000 2.804 139 W HA 0.287 4.949 4.660 0.003 0.000 0.420 139 W C -1.582 174.861 176.519 -0.126 0.000 1.049 139 W CA -0.583 56.744 57.345 -0.029 0.000 1.133 139 W CB -0.387 28.996 29.460 -0.129 0.000 1.478 139 W HN -0.111 nan 8.180 nan 0.000 0.581 140 N N -0.614 118.142 118.700 0.093 0.000 3.344 140 N HA 0.424 5.166 4.740 0.003 0.000 0.296 140 N C 0.611 176.181 175.510 0.100 0.000 1.571 140 N CA 0.009 53.054 53.050 -0.009 0.000 0.844 140 N CB 1.016 39.468 38.487 -0.059 0.000 1.718 140 N HN 0.553 nan 8.380 nan 0.000 0.589 141 A N 0.339 123.175 122.820 0.026 0.000 1.958 141 A HA -0.249 4.073 4.320 0.003 0.000 0.221 141 A C 2.085 179.623 177.584 -0.077 0.000 1.178 141 A CA 2.150 54.198 52.037 0.018 0.000 0.642 141 A CB -1.075 17.928 19.000 0.004 0.000 0.816 141 A HN 0.759 nan 8.150 nan 0.000 0.453 142 Q N -1.105 118.602 119.800 -0.156 0.000 2.152 142 Q HA -0.218 4.124 4.340 0.003 0.000 0.206 142 Q C 2.279 177.985 176.000 -0.490 0.000 0.985 142 Q CA 1.691 57.355 55.803 -0.232 0.000 0.863 142 Q CB -0.161 28.475 28.738 -0.170 0.000 0.904 142 Q HN 0.673 nan 8.270 nan 0.000 0.422 143 R N 0.391 120.401 120.500 -0.818 0.000 2.293 143 R HA -0.124 4.218 4.340 0.003 0.000 0.219 143 R C 0.216 176.256 176.300 -0.432 0.000 1.091 143 R CA 1.054 56.593 56.100 -0.936 0.000 1.004 143 R CB 0.233 29.982 30.300 -0.919 0.000 0.865 143 R HN 0.306 nan 8.270 nan 0.000 0.469 144 E N -1.303 118.734 120.200 -0.272 0.000 2.734 144 E HA 0.003 4.355 4.350 0.003 0.000 0.211 144 E C -0.968 175.566 176.600 -0.109 0.000 0.991 144 E CA -0.146 56.143 56.400 -0.186 0.000 1.065 144 E CB 0.643 30.244 29.700 -0.165 0.000 1.047 144 E HN 0.236 nan 8.360 nan 0.000 0.470 145 H N 0.694 119.666 119.070 -0.163 0.000 2.724 145 H HA 0.404 4.963 4.556 0.004 0.000 0.278 145 H C 0.613 175.853 175.328 -0.146 0.000 1.159 145 H CA 0.803 56.774 56.048 -0.128 0.000 1.254 145 H CB -0.011 29.690 29.762 -0.101 0.000 1.412 145 H HN 0.305 nan 8.280 nan 0.000 0.488 146 G N 3.424 111.980 108.800 -0.407 0.000 2.642 146 G HA2 -0.297 3.665 3.960 0.003 0.000 0.231 146 G HA3 -0.297 3.665 3.960 0.003 0.000 0.231 146 G C 1.014 175.776 174.900 -0.230 0.000 1.338 146 G CA -0.081 44.808 45.100 -0.351 0.000 0.883 146 G HN 0.605 nan 8.290 nan 0.000 0.570 147 I N 1.430 121.861 120.570 -0.232 0.000 2.226 147 I HA 0.116 4.288 4.170 0.003 0.000 0.245 147 I C 2.257 178.317 176.117 -0.094 0.000 1.100 147 I CA 1.791 62.993 61.300 -0.163 0.000 1.374 147 I CB -0.679 37.223 38.000 -0.164 0.000 1.057 147 I HN 2.179 nan 8.210 nan 0.000 0.413 148 A N 0.830 123.605 122.820 -0.074 0.000 2.360 148 A HA -0.124 4.198 4.320 0.003 0.000 0.289 148 A C -1.979 175.724 177.584 0.198 0.000 1.437 148 A CA -0.172 51.918 52.037 0.089 0.000 0.734 148 A CB -2.093 16.950 19.000 0.072 0.000 1.145 148 A HN 0.299 nan 8.150 nan 0.000 0.374 149 P HA 0.320 nan 4.420 nan 0.000 0.272 149 P C 0.829 178.172 177.300 0.071 0.000 1.240 149 P CA -0.278 62.887 63.100 0.108 0.000 0.791 149 P CB 0.656 32.434 31.700 0.130 0.000 0.978 150 I N -0.440 120.124 120.570 -0.010 0.000 2.584 150 I HA -0.022 4.150 4.170 0.003 0.000 0.255 150 I C 1.333 177.336 176.117 -0.191 0.000 1.145 150 I CA 1.476 62.640 61.300 -0.227 0.000 1.462 150 I CB -0.281 37.626 38.000 -0.155 0.000 1.102 150 I HN 0.526 nan 8.210 nan 0.000 0.433 151 Q N -0.405 119.381 119.800 -0.025 0.000 2.578 151 Q HA 0.351 4.693 4.340 0.003 0.000 0.284 151 Q C -1.223 174.814 176.000 0.062 0.000 0.960 151 Q CA -0.965 54.842 55.803 0.006 0.000 0.809 151 Q CB 1.502 30.220 28.738 -0.034 0.000 1.462 151 Q HN -0.030 nan 8.270 nan 0.000 0.392 152 L N 2.114 123.347 121.223 0.018 0.000 2.385 152 L HA 0.242 4.584 4.340 0.003 0.000 0.281 152 L C 0.026 176.836 176.870 -0.101 0.000 1.106 152 L CA 0.891 55.632 54.840 -0.165 0.000 0.856 152 L CB 0.675 42.692 42.059 -0.069 0.000 1.186 152 L HN 0.926 nan 8.230 nan 0.000 0.453 153 D N 2.571 122.880 120.400 -0.152 0.000 2.201 153 D HA 0.031 4.673 4.640 0.003 0.000 0.209 153 D C 0.261 176.620 176.300 0.099 0.000 0.961 153 D CA 1.584 55.599 54.000 0.024 0.000 0.861 153 D CB 0.279 41.199 40.800 0.200 0.000 0.997 153 D HN 0.844 nan 8.370 nan 0.000 0.486 154 H N -2.964 116.091 119.070 -0.025 0.000 2.848 154 H HA 0.288 4.846 4.556 0.003 0.000 0.257 154 H C -1.237 173.941 175.328 -0.251 0.000 1.477 154 H CA -0.607 55.407 56.048 -0.056 0.000 1.143 154 H CB 0.062 29.677 29.762 -0.244 0.000 1.820 154 H HN 0.213 nan 8.280 nan 0.000 0.594 155 C N 0.498 119.594 119.300 -0.341 0.000 3.239 155 C HA 0.787 5.250 4.460 0.003 0.000 0.317 155 C C -1.097 173.543 174.990 -0.584 0.000 1.310 155 C CA -0.952 57.677 59.018 -0.649 0.000 1.371 155 C CB 1.149 28.270 27.740 -1.031 0.000 1.714 155 C HN 0.880 nan 8.230 nan 0.000 0.473 156 L N 2.029 122.806 121.223 -0.743 0.000 2.333 156 L HA 0.797 5.139 4.340 0.003 0.000 0.280 156 L C -1.378 175.152 176.870 -0.567 0.000 1.004 156 L CA -0.485 53.993 54.840 -0.603 0.000 0.820 156 L CB 1.322 43.156 42.059 -0.376 0.000 1.247 156 L HN 0.752 nan 8.230 nan 0.000 0.416 157 L N 4.882 125.659 121.223 -0.743 0.000 2.331 157 L HA 0.496 4.838 4.340 0.003 0.000 0.275 157 L C -1.000 175.822 176.870 -0.079 0.000 1.022 157 L CA -0.252 54.204 54.840 -0.640 0.000 0.812 157 L CB 1.465 42.693 42.059 -1.386 0.000 1.257 157 L HN 0.352 nan 8.230 nan 0.000 0.435 158 Y N 0.946 121.245 120.300 -0.001 0.000 2.335 158 Y HA 0.761 5.313 4.550 0.003 0.000 0.338 158 Y C 0.587 176.758 175.900 0.451 0.000 0.977 158 Y CA -1.081 57.113 58.100 0.158 0.000 1.114 158 Y CB 1.798 40.249 38.460 -0.014 0.000 1.182 158 Y HN 0.587 nan 8.280 nan 0.000 0.463 159 G N 3.973 113.073 108.800 0.500 0.000 2.576 159 G HA2 0.309 4.271 3.960 0.003 0.000 0.290 159 G HA3 0.309 4.271 3.960 0.003 0.000 0.290 159 G C -2.725 172.318 174.900 0.239 0.000 1.442 159 G CA -1.133 44.211 45.100 0.407 0.000 0.792 159 G HN 0.201 nan 8.290 nan 0.000 0.491 160 P HA 0.008 nan 4.420 nan 0.000 0.220 160 P C 0.160 177.495 177.300 0.058 0.000 1.152 160 P CA 0.660 63.805 63.100 0.075 0.000 0.812 160 P CB 0.452 32.174 31.700 0.038 0.000 0.792 161 N N 0.449 119.189 118.700 0.066 0.000 2.806 161 N HA 0.132 4.874 4.740 0.003 0.000 0.315 161 N C 1.075 176.585 175.510 0.000 0.000 1.738 161 N CA -0.400 52.670 53.050 0.034 0.000 0.993 161 N CB 0.536 39.047 38.487 0.039 0.000 1.324 161 N HN -0.055 nan 8.380 nan 0.000 0.493 162 I N 0.745 121.308 120.570 -0.013 0.000 2.194 162 I HA -0.277 3.895 4.170 0.003 0.000 0.246 162 I C 2.487 178.556 176.117 -0.079 0.000 1.093 162 I CA 0.971 62.224 61.300 -0.079 0.000 1.355 162 I CB -1.411 36.564 38.000 -0.043 0.000 1.046 162 I HN 0.209 nan 8.210 nan 0.000 0.413 163 A N 0.771 123.574 122.820 -0.029 0.000 1.873 163 A HA -0.243 4.079 4.320 0.003 0.000 0.218 163 A C 2.293 179.877 177.584 -0.000 0.000 1.193 163 A CA 2.035 54.067 52.037 -0.009 0.000 0.629 163 A CB -0.820 18.184 19.000 0.007 0.000 0.826 163 A HN 0.521 nan 8.150 nan 0.000 0.447 164 E N -0.607 119.601 120.200 0.014 0.000 2.204 164 E HA -0.070 4.282 4.350 0.003 0.000 0.194 164 E C 1.920 178.531 176.600 0.019 0.000 0.989 164 E CA 0.967 57.399 56.400 0.052 0.000 0.824 164 E CB -0.198 29.547 29.700 0.076 0.000 0.756 164 E HN 0.404 nan 8.360 nan 0.000 0.477 165 V N 1.241 121.117 119.914 -0.063 0.000 2.358 165 V HA -0.283 3.839 4.120 0.003 0.000 0.246 165 V C 2.483 178.510 176.094 -0.112 0.000 1.047 165 V CA 1.900 64.107 62.300 -0.156 0.000 1.035 165 V CB -0.465 31.059 31.823 -0.498 0.000 0.658 165 V HN 0.288 nan 8.190 nan 0.000 0.452 166 Q N -0.184 119.538 119.800 -0.131 0.000 2.096 166 Q HA -0.254 4.089 4.340 0.003 0.000 0.204 166 Q C 2.376 178.388 176.000 0.020 0.000 0.982 166 Q CA 1.616 57.384 55.803 -0.059 0.000 0.850 166 Q CB -0.004 28.715 28.738 -0.032 0.000 0.901 166 Q HN 0.480 nan 8.270 nan 0.000 0.422 167 K N 0.488 120.902 120.400 0.024 0.000 2.001 167 K HA -0.175 4.147 4.320 0.003 0.000 0.214 167 K C 2.155 178.705 176.600 -0.084 0.000 1.050 167 K CA 1.492 57.807 56.287 0.047 0.000 0.934 167 K CB -0.663 31.927 32.500 0.151 0.000 0.718 167 K HN 0.339 nan 8.250 nan 0.000 0.443 168 I N 0.155 120.597 120.570 -0.213 0.000 2.118 168 I HA -0.312 3.860 4.170 0.003 0.000 0.241 168 I C 2.355 178.238 176.117 -0.390 0.000 1.070 168 I CA 1.558 62.553 61.300 -0.508 0.000 1.327 168 I CB -0.364 37.399 38.000 -0.395 0.000 1.034 168 I HN -0.003 nan 8.210 nan 0.000 0.405 169 F N 0.727 120.505 119.950 -0.287 0.000 2.186 169 F HA -0.211 4.319 4.527 0.006 0.000 0.299 169 F C 2.902 178.644 175.800 -0.097 0.000 1.090 169 F CA 1.911 59.714 58.000 -0.327 0.000 1.307 169 F CB -0.860 37.843 39.000 -0.494 0.000 1.019 169 F HN 0.192 nan 8.300 nan 0.000 0.489 170 T N -2.822 111.813 114.554 0.134 0.000 2.851 170 T HA -0.064 4.288 4.350 0.003 0.000 0.262 170 T C 1.613 176.367 174.700 0.090 0.000 1.043 170 T CA 1.230 63.428 62.100 0.164 0.000 1.140 170 T CB -0.367 68.591 68.868 0.150 0.000 0.872 170 T HN 0.306 nan 8.240 nan 0.000 0.446 171 E N 0.478 120.683 120.200 0.008 0.000 2.276 171 E HA 0.122 4.474 4.350 0.003 0.000 0.193 171 E C 2.070 178.627 176.600 -0.071 0.000 0.983 171 E CA 0.377 56.776 56.400 -0.002 0.000 0.861 171 E CB 0.295 30.030 29.700 0.058 0.000 0.817 171 E HN 0.371 nan 8.360 nan 0.000 0.485 172 V N 0.417 120.206 119.914 -0.207 0.000 2.806 172 V HA -0.052 4.070 4.120 0.003 0.000 0.239 172 V C 1.549 177.544 176.094 -0.165 0.000 1.113 172 V CA 0.505 62.663 62.300 -0.236 0.000 1.137 172 V CB 0.109 31.659 31.823 -0.456 0.000 0.865 172 V HN 0.164 nan 8.190 nan 0.000 0.482 173 L N 1.148 122.261 121.223 -0.184 0.000 2.554 173 L HA 0.368 4.710 4.340 0.003 0.000 0.226 173 L C 1.714 178.714 176.870 0.216 0.000 1.137 173 L CA 1.347 56.158 54.840 -0.048 0.000 0.863 173 L CB -1.272 40.621 42.059 -0.277 0.000 0.985 173 L HN 0.596 nan 8.230 nan 0.000 0.451 174 G N -1.127 107.792 108.800 0.199 0.000 2.212 174 G HA2 -0.300 3.662 3.960 0.003 0.000 0.255 174 G HA3 -0.300 3.662 3.960 0.003 0.000 0.255 174 G C 0.147 175.210 174.900 0.271 0.000 1.062 174 G CA -0.036 45.180 45.100 0.193 0.000 0.815 174 G HN 0.138 nan 8.290 nan 0.000 0.497 175 F N -0.470 119.553 119.950 0.121 0.000 2.461 175 F HA 0.845 5.373 4.527 0.002 0.000 0.337 175 F C 0.655 176.625 175.800 0.284 0.000 1.079 175 F CA -1.029 57.084 58.000 0.188 0.000 1.032 175 F CB 0.981 40.093 39.000 0.187 0.000 1.327 175 F HN 0.352 nan 8.300 nan 0.000 0.491 176 Y N -1.417 119.045 120.300 0.269 0.000 2.581 176 Y HA 0.555 5.107 4.550 0.003 0.000 0.337 176 Y C -1.756 174.264 175.900 0.200 0.000 1.108 176 Y CA -1.523 56.692 58.100 0.191 0.000 1.033 176 Y CB 0.791 39.330 38.460 0.132 0.000 1.318 176 Y HN 0.461 nan 8.280 nan 0.000 0.459 177 L N 3.879 125.219 121.223 0.194 0.000 2.361 177 L HA 0.186 4.528 4.340 0.003 0.000 0.278 177 L C 0.161 177.097 176.870 0.109 0.000 1.113 177 L CA -0.188 54.723 54.840 0.117 0.000 0.849 177 L CB 1.338 43.490 42.059 0.154 0.000 1.155 177 L HN 0.949 nan 8.230 nan 0.000 0.452 178 V N 3.821 123.758 119.914 0.038 0.000 2.581 178 V HA 0.128 4.250 4.120 0.003 0.000 0.240 178 V C 0.663 176.874 176.094 0.195 0.000 1.054 178 V CA 0.828 63.201 62.300 0.123 0.000 1.076 178 V CB 0.087 31.947 31.823 0.060 0.000 0.748 178 V HN 0.735 nan 8.190 nan 0.000 0.474 179 E N 0.535 120.858 120.200 0.206 0.000 2.393 179 E HA 0.610 4.962 4.350 0.003 0.000 0.273 179 E C -1.163 175.627 176.600 0.317 0.000 0.918 179 E CA -0.851 55.662 56.400 0.188 0.000 0.773 179 E CB 2.790 32.517 29.700 0.045 0.000 1.275 179 E HN 0.181 nan 8.360 nan 0.000 0.451 180 R N 0.023 120.684 120.500 0.269 0.000 2.604 180 R HA 0.401 4.743 4.340 0.003 0.000 0.270 180 R C -1.956 174.506 176.300 0.269 0.000 1.052 180 R CA -0.660 55.632 56.100 0.321 0.000 0.902 180 R CB 0.694 31.103 30.300 0.182 0.000 1.233 180 R HN 0.306 nan 8.270 nan 0.000 0.455 181 V N 3.710 123.766 119.914 0.237 0.000 2.370 181 V HA 0.275 4.398 4.120 0.003 0.000 0.279 181 V C 0.192 176.301 176.094 0.025 0.000 1.029 181 V CA -0.936 61.386 62.300 0.036 0.000 0.870 181 V CB 1.228 32.753 31.823 -0.497 0.000 0.984 181 V HN 0.548 nan 8.190 nan 0.000 0.451 182 L N 5.120 126.396 121.223 0.087 0.000 2.416 182 L HA 0.280 4.622 4.340 0.003 0.000 0.272 182 L C 0.964 177.912 176.870 0.129 0.000 1.161 182 L CA 0.720 55.614 54.840 0.090 0.000 0.845 182 L CB 1.363 43.478 42.059 0.094 0.000 1.119 182 L HN 0.898 nan 8.230 nan 0.000 0.464 183 S N 5.076 120.813 115.700 0.061 0.000 2.593 183 S HA 0.412 4.884 4.470 0.003 0.000 0.269 183 S C -2.437 172.119 174.600 -0.073 0.000 1.334 183 S CA -1.185 57.008 58.200 -0.013 0.000 1.015 183 S CB 0.215 63.375 63.200 -0.067 0.000 0.912 183 S HN 0.545 nan 8.310 nan 0.000 0.541 184 P HA 0.033 nan 4.420 nan 0.000 0.264 184 P C 0.372 177.612 177.300 -0.100 0.000 1.183 184 P CA 0.608 63.545 63.100 -0.272 0.000 0.763 184 P CB 0.079 31.421 31.700 -0.597 0.000 0.807 185 D N 2.707 123.103 120.400 -0.007 0.000 3.436 185 D HA -0.259 4.383 4.640 0.003 0.000 0.497 185 D C 1.106 177.397 176.300 -0.015 0.000 0.593 185 D CA 3.078 57.078 54.000 -0.000 0.000 1.443 185 D CB -1.656 39.142 40.800 -0.003 0.000 0.420 185 D HN 0.689 nan 8.370 nan 0.000 0.305 186 G N 1.017 109.797 108.800 -0.034 0.000 2.326 186 G HA2 0.088 4.050 3.960 0.003 0.000 0.286 186 G HA3 0.088 4.050 3.960 0.003 0.000 0.286 186 G C -0.780 174.103 174.900 -0.028 0.000 0.927 186 G CA 0.139 45.221 45.100 -0.031 0.000 1.553 186 G HN 0.266 nan 8.290 nan 0.000 0.415 187 D N 0.941 121.335 120.400 -0.011 0.000 2.412 187 D HA 0.355 4.997 4.640 0.003 0.000 0.257 187 D C 0.887 177.186 176.300 -0.001 0.000 1.217 187 D CA 0.825 54.824 54.000 -0.001 0.000 0.897 187 D CB 0.821 41.626 40.800 0.007 0.000 1.132 187 D HN 0.506 nan 8.370 nan 0.000 0.493 188 S N 1.520 117.221 115.700 0.001 0.000 2.929 188 S HA 0.550 5.022 4.470 0.003 0.000 0.311 188 S C -1.417 173.190 174.600 0.011 0.000 1.213 188 S CA -1.059 57.142 58.200 0.003 0.000 0.908 188 S CB 1.553 64.749 63.200 -0.006 0.000 1.287 188 S HN 0.084 nan 8.310 nan 0.000 0.594 189 D N 0.906 121.312 120.400 0.010 0.000 2.440 189 D HA 0.462 5.104 4.640 0.003 0.000 0.239 189 D C 0.630 176.929 176.300 -0.003 0.000 1.084 189 D CA -0.542 53.467 54.000 0.014 0.000 0.843 189 D CB 1.457 42.270 40.800 0.021 0.000 1.097 189 D HN 0.340 nan 8.370 nan 0.000 0.531 190 M N 0.484 120.079 119.600 -0.009 0.000 2.193 190 M HA 0.131 4.613 4.480 0.003 0.000 0.265 190 M C 1.118 177.362 176.300 -0.093 0.000 1.071 190 M CA 0.900 56.186 55.300 -0.023 0.000 1.140 190 M CB -0.264 32.349 32.600 0.022 0.000 1.369 190 M HN 0.320 nan 8.290 nan 0.000 0.423 191 G N 0.251 108.976 108.800 -0.126 0.000 2.519 191 G HA2 0.636 4.598 3.960 0.003 0.000 0.307 191 G HA3 0.636 4.598 3.960 0.003 0.000 0.307 191 G C -1.138 173.726 174.900 -0.061 0.000 1.266 191 G CA -0.346 44.648 45.100 -0.175 0.000 0.970 191 G HN 0.074 nan 8.290 nan 0.000 0.481 192 I N 0.871 121.234 120.570 -0.344 0.000 2.548 192 I HA 0.337 4.509 4.170 0.003 0.000 0.287 192 I C -1.283 174.610 176.117 -0.374 0.000 1.103 192 I CA -0.914 60.304 61.300 -0.136 0.000 1.049 192 I CB 1.985 39.929 38.000 -0.094 0.000 1.232 192 I HN 0.515 nan 8.210 nan 0.000 0.429 193 W N 7.654 128.921 121.300 -0.054 0.000 2.361 193 W HA 0.574 5.237 4.660 0.004 0.000 0.314 193 W C -0.926 175.564 176.519 -0.048 0.000 1.041 193 W CA -0.562 56.718 57.345 -0.108 0.000 1.241 193 W CB 2.056 31.366 29.460 -0.251 0.000 1.279 193 W HN 0.211 nan 8.180 nan 0.000 0.436 194 L N 2.852 124.138 121.223 0.104 0.000 2.329 194 L HA 0.533 4.876 4.340 0.003 0.000 0.279 194 L C 0.300 177.249 176.870 0.133 0.000 1.014 194 L CA -0.566 54.337 54.840 0.106 0.000 0.814 194 L CB 1.811 43.935 42.059 0.108 0.000 1.257 194 L HN 0.165 nan 8.230 nan 0.000 0.424 195 S N 0.405 116.014 115.700 -0.153 0.000 2.536 195 S HA 0.535 5.007 4.470 0.003 0.000 0.298 195 S C 0.125 174.495 174.600 -0.384 0.000 1.083 195 S CA -0.665 57.364 58.200 -0.284 0.000 0.995 195 S CB 1.520 64.445 63.200 -0.459 0.000 1.058 195 S HN 0.826 nan 8.310 nan 0.000 0.488 196 C N 1.876 120.828 119.300 -0.580 0.000 3.098 196 C HA 0.715 5.177 4.460 0.003 0.000 0.265 196 C C 0.722 175.529 174.990 -0.306 0.000 1.572 196 C CA 0.146 58.719 59.018 -0.742 0.000 1.788 196 C CB -1.924 24.855 27.740 -1.601 0.000 2.982 196 C HN 0.750 nan 8.230 nan 0.000 0.532 197 S N 0.008 115.623 115.700 -0.142 0.000 4.140 197 S HA 0.446 4.918 4.470 0.003 0.000 0.286 197 S C 0.006 174.560 174.600 -0.076 0.000 1.074 197 S CA 0.161 58.276 58.200 -0.143 0.000 1.289 197 S CB -0.008 63.037 63.200 -0.259 0.000 1.584 197 S HN 0.663 nan 8.310 nan 0.000 0.675 198 H N 0.246 119.206 119.070 -0.182 0.000 2.549 198 H HA 0.558 5.116 4.556 0.004 0.000 0.253 198 H C -0.787 174.436 175.328 -0.174 0.000 1.170 198 H CA -0.627 55.196 56.048 -0.375 0.000 0.943 198 H CB -0.151 29.002 29.762 -1.015 0.000 1.849 198 H HN 0.268 nan 8.280 nan 0.000 0.603 199 K N 0.584 120.897 120.400 -0.145 0.000 2.095 199 K HA 0.273 4.595 4.320 0.003 0.000 0.252 199 K C 1.144 177.711 176.600 -0.055 0.000 0.977 199 K CA -0.673 55.563 56.287 -0.085 0.000 0.900 199 K CB 2.905 35.351 32.500 -0.089 0.000 1.060 199 K HN -0.141 nan 8.250 nan 0.000 0.449 200 V N 1.408 121.272 119.914 -0.083 0.000 2.278 200 V HA -0.227 3.895 4.120 0.003 0.000 0.251 200 V C 0.732 176.897 176.094 0.119 0.000 1.062 200 V CA 1.541 63.783 62.300 -0.096 0.000 1.038 200 V CB -1.122 30.591 31.823 -0.183 0.000 0.646 200 V HN 0.876 nan 8.190 nan 0.000 0.447 201 H N -2.747 116.274 119.070 -0.081 0.000 3.068 201 H HA 0.346 4.904 4.556 0.003 0.000 0.342 201 H C -0.764 174.573 175.328 0.015 0.000 1.284 201 H CA -0.840 55.181 56.048 -0.044 0.000 1.181 201 H CB 0.989 30.758 29.762 0.012 0.000 1.898 201 H HN 0.044 nan 8.280 nan 0.000 0.540 202 D N 1.101 121.550 120.400 0.082 0.000 2.423 202 D HA 0.250 4.892 4.640 0.003 0.000 0.208 202 D C 0.428 176.947 176.300 0.365 0.000 1.068 202 D CA 0.477 54.608 54.000 0.218 0.000 0.860 202 D CB 1.761 42.721 40.800 0.267 0.000 0.992 202 D HN 0.428 nan 8.370 nan 0.000 0.504 203 I N -0.112 120.604 120.570 0.243 0.000 2.947 203 I HA 0.475 4.647 4.170 0.003 0.000 0.301 203 I C -2.203 173.849 176.117 -0.109 0.000 1.453 203 I CA -0.643 60.688 61.300 0.052 0.000 0.984 203 I CB 2.189 40.268 38.000 0.133 0.000 1.333 203 I HN -0.165 nan 8.210 nan 0.000 0.475 204 A N 4.782 127.340 122.820 -0.437 0.000 2.520 204 A HA 0.850 5.172 4.320 0.003 0.000 0.298 204 A C -2.036 175.043 177.584 -0.842 0.000 1.051 204 A CA -0.284 51.374 52.037 -0.631 0.000 0.690 204 A CB 1.179 19.633 19.000 -0.910 0.000 1.281 204 A HN 0.466 nan 8.150 nan 0.000 0.402 205 F N 0.541 120.130 119.950 -0.600 0.000 2.563 205 F HA 0.697 5.226 4.527 0.003 0.000 0.316 205 F C -0.048 175.508 175.800 -0.406 0.000 1.076 205 F CA -0.850 56.907 58.000 -0.406 0.000 0.921 205 F CB 2.572 41.389 39.000 -0.305 0.000 1.209 205 F HN 0.329 nan 8.300 nan 0.000 0.462 206 V N 1.590 121.455 119.914 -0.082 0.000 2.577 206 V HA 0.294 4.417 4.120 0.003 0.000 0.303 206 V C -0.582 175.424 176.094 -0.147 0.000 1.042 206 V CA -0.942 61.249 62.300 -0.180 0.000 0.872 206 V CB 1.761 33.419 31.823 -0.275 0.000 0.998 206 V HN 0.694 nan 8.190 nan 0.000 0.423 207 E N 4.035 124.196 120.200 -0.066 0.000 2.480 207 E HA 0.126 4.478 4.350 0.003 0.000 0.258 207 E C -1.484 175.134 176.600 0.030 0.000 0.984 207 E CA 0.769 57.173 56.400 0.006 0.000 0.930 207 E CB 0.215 29.925 29.700 0.016 0.000 0.936 207 E HN 0.500 nan 8.360 nan 0.000 0.466 208 Y N 4.875 125.117 120.300 -0.097 0.000 2.436 208 Y HA 0.281 4.832 4.550 0.003 0.000 0.327 208 Y C -2.342 173.564 175.900 0.010 0.000 1.138 208 Y CA -2.203 55.847 58.100 -0.084 0.000 1.042 208 Y CB 2.112 40.474 38.460 -0.164 0.000 1.302 208 Y HN 0.461 nan 8.280 nan 0.000 0.439 209 P HA -0.096 nan 4.420 nan 0.000 0.219 209 P C -0.755 176.431 177.300 -0.190 0.000 1.146 209 P CA 1.462 64.407 63.100 -0.259 0.000 0.808 209 P CB 0.362 31.888 31.700 -0.289 0.000 0.779 210 E N 0.189 120.235 120.200 -0.257 0.000 2.283 210 E HA 0.198 4.550 4.350 0.003 0.000 0.278 210 E C -0.109 176.567 176.600 0.127 0.000 1.027 210 E CA -0.524 55.873 56.400 -0.006 0.000 0.843 210 E CB 0.755 30.510 29.700 0.092 0.000 1.062 210 E HN 0.139 nan 8.360 nan 0.000 0.401 211 K N 0.477 120.907 120.400 0.049 0.000 2.126 211 K HA 0.317 4.639 4.320 0.003 0.000 0.257 211 K C 0.952 177.485 176.600 -0.113 0.000 1.007 211 K CA 0.102 56.375 56.287 -0.023 0.000 0.928 211 K CB 0.811 33.286 32.500 -0.041 0.000 1.013 211 K HN 0.761 nan 8.250 nan 0.000 0.473 212 G N 0.954 109.466 108.800 -0.480 0.000 2.186 212 G HA2 -0.274 3.688 3.960 0.003 0.000 0.266 212 G HA3 -0.274 3.688 3.960 0.003 0.000 0.266 212 G C -0.105 174.749 174.900 -0.078 0.000 0.982 212 G CA 0.318 45.088 45.100 -0.551 0.000 0.670 212 G HN 0.395 nan 8.290 nan 0.000 0.533 213 K N 0.040 120.529 120.400 0.148 0.000 2.355 213 K HA 0.345 4.667 4.320 0.003 0.000 0.270 213 K C 0.404 177.156 176.600 0.254 0.000 1.003 213 K CA -0.426 56.004 56.287 0.239 0.000 0.957 213 K CB 1.208 33.886 32.500 0.297 0.000 0.939 213 K HN 0.282 nan 8.250 nan 0.000 0.482 214 L N 3.450 124.708 121.223 0.058 0.000 2.280 214 L HA 0.134 4.476 4.340 0.003 0.000 0.287 214 L C 0.955 177.712 176.870 -0.189 0.000 1.023 214 L CA -0.257 54.544 54.840 -0.065 0.000 0.819 214 L CB 0.917 42.948 42.059 -0.047 0.000 1.212 214 L HN 0.772 nan 8.230 nan 0.000 0.420 215 H N 5.161 123.992 119.070 -0.398 0.000 2.370 215 H HA 0.137 4.695 4.556 0.003 0.000 0.304 215 H C -0.217 174.955 175.328 -0.260 0.000 1.055 215 H CA 1.264 57.007 56.048 -0.508 0.000 1.373 215 H CB 0.395 29.769 29.762 -0.647 0.000 1.423 215 H HN 0.719 nan 8.280 nan 0.000 0.533 216 H N -2.770 116.084 119.070 -0.359 0.000 3.020 216 H HA 0.204 4.762 4.556 0.004 0.000 0.303 216 H C -1.529 173.676 175.328 -0.205 0.000 1.332 216 H CA -0.809 55.040 56.048 -0.332 0.000 1.282 216 H CB -0.203 29.224 29.762 -0.558 0.000 1.928 216 H HN 0.192 nan 8.280 nan 0.000 0.519 217 C N 1.420 120.707 119.300 -0.021 0.000 2.370 217 C HA 0.643 5.105 4.460 0.003 0.000 0.354 217 C C 0.708 175.649 174.990 -0.082 0.000 1.218 217 C CA -0.134 58.817 59.018 -0.112 0.000 2.154 217 C CB 1.244 29.076 27.740 0.154 0.000 2.391 217 C HN 0.678 nan 8.230 nan 0.000 0.540 218 S N 1.242 116.675 115.700 -0.444 0.000 2.503 218 S HA 0.824 5.296 4.470 0.003 0.000 0.301 218 S C -1.328 172.970 174.600 -0.504 0.000 1.087 218 S CA -0.376 57.605 58.200 -0.365 0.000 1.042 218 S CB 0.368 62.994 63.200 -0.956 0.000 1.043 218 S HN 0.491 nan 8.310 nan 0.000 0.489 219 F N 3.238 123.292 119.950 0.174 0.000 2.529 219 F HA 0.528 5.057 4.527 0.003 0.000 0.320 219 F C -0.271 175.613 175.800 0.141 0.000 1.118 219 F CA -0.892 57.186 58.000 0.130 0.000 0.915 219 F CB 1.595 40.647 39.000 0.087 0.000 1.161 219 F HN 0.396 nan 8.300 nan 0.000 0.445 220 L N 4.176 125.491 121.223 0.153 0.000 2.326 220 L HA 0.589 4.931 4.340 0.003 0.000 0.278 220 L C -1.172 175.661 176.870 -0.062 0.000 1.092 220 L CA -0.188 54.583 54.840 -0.114 0.000 0.810 220 L CB 0.513 42.474 42.059 -0.165 0.000 1.153 220 L HN 0.450 nan 8.230 nan 0.000 0.439 221 L N 3.466 124.611 121.223 -0.132 0.000 2.304 221 L HA 0.469 4.811 4.340 0.003 0.000 0.268 221 L C 1.293 178.128 176.870 -0.058 0.000 1.010 221 L CA -0.112 54.700 54.840 -0.047 0.000 0.813 221 L CB 1.445 43.489 42.059 -0.026 0.000 1.315 221 L HN 0.643 nan 8.230 nan 0.000 0.445 222 E N -0.105 120.088 120.200 -0.012 0.000 2.076 222 E HA 0.012 4.364 4.350 0.003 0.000 0.190 222 E C 0.017 176.627 176.600 0.017 0.000 0.979 222 E CA 0.978 57.381 56.400 0.005 0.000 0.807 222 E CB 0.195 29.906 29.700 0.017 0.000 0.761 222 E HN 0.639 nan 8.360 nan 0.000 0.454 223 S N -1.688 114.026 115.700 0.022 0.000 2.671 223 S HA 0.150 4.623 4.470 0.003 0.000 0.277 223 S C 0.060 174.738 174.600 0.130 0.000 1.165 223 S CA -0.971 57.276 58.200 0.078 0.000 0.822 223 S CB 0.670 63.910 63.200 0.066 0.000 1.150 223 S HN 0.409 nan 8.310 nan 0.000 0.479 224 W N 1.020 122.313 121.300 -0.011 0.000 2.374 224 W HA -0.127 4.535 4.660 0.003 0.000 0.288 224 W C 1.385 177.894 176.519 -0.016 0.000 1.218 224 W CA 2.002 59.343 57.345 -0.007 0.000 1.245 224 W CB -0.074 29.387 29.460 0.002 0.000 1.126 224 W HN 1.023 nan 8.180 nan 0.000 0.545 225 E N 0.043 120.213 120.200 -0.049 0.000 2.106 225 E HA -0.262 4.090 4.350 0.003 0.000 0.192 225 E C 2.300 178.776 176.600 -0.208 0.000 0.984 225 E CA 1.369 57.664 56.400 -0.175 0.000 0.806 225 E CB -0.149 29.513 29.700 -0.063 0.000 0.750 225 E HN 0.152 nan 8.360 nan 0.000 0.458 226 Q N -0.272 119.447 119.800 -0.136 0.000 2.230 226 Q HA -0.074 4.268 4.340 0.003 0.000 0.202 226 Q C 2.240 178.142 176.000 -0.163 0.000 0.963 226 Q CA 0.705 56.428 55.803 -0.133 0.000 0.866 226 Q CB 0.143 28.833 28.738 -0.081 0.000 0.931 226 Q HN 0.265 nan 8.270 nan 0.000 0.452 227 V N 0.997 120.788 119.914 -0.204 0.000 2.453 227 V HA -0.206 3.916 4.120 0.003 0.000 0.247 227 V C 2.255 178.123 176.094 -0.377 0.000 1.048 227 V CA 1.146 63.306 62.300 -0.233 0.000 1.049 227 V CB -0.527 31.180 31.823 -0.194 0.000 0.672 227 V HN 0.225 nan 8.190 nan 0.000 0.457 228 L N 0.300 121.187 121.223 -0.561 0.000 2.093 228 L HA -0.114 4.228 4.340 0.003 0.000 0.208 228 L C 2.521 179.217 176.870 -0.290 0.000 1.085 228 L CA 1.945 56.483 54.840 -0.504 0.000 0.755 228 L CB -0.628 41.089 42.059 -0.572 0.000 0.904 228 L HN 0.153 nan 8.230 nan 0.000 0.435 229 R N -0.630 119.724 120.500 -0.242 0.000 2.075 229 R HA -0.119 4.223 4.340 0.003 0.000 0.232 229 R C 2.191 178.397 176.300 -0.157 0.000 1.126 229 R CA 1.208 57.202 56.100 -0.178 0.000 0.963 229 R CB -0.360 29.843 30.300 -0.161 0.000 0.858 229 R HN 0.523 nan 8.270 nan 0.000 0.435 230 A N 0.245 122.973 122.820 -0.153 0.000 1.908 230 A HA -0.106 4.216 4.320 0.003 0.000 0.218 230 A C 2.303 179.818 177.584 -0.115 0.000 1.181 230 A CA 1.785 53.750 52.037 -0.119 0.000 0.627 230 A CB -1.177 17.771 19.000 -0.086 0.000 0.818 230 A HN 0.568 nan 8.150 nan 0.000 0.445 231 G N -0.344 108.372 108.800 -0.141 0.000 2.422 231 G HA2 -0.238 3.724 3.960 0.003 0.000 0.218 231 G HA3 -0.238 3.724 3.960 0.003 0.000 0.218 231 G C 1.163 176.001 174.900 -0.103 0.000 1.146 231 G CA 1.219 46.244 45.100 -0.124 0.000 0.769 231 G HN 0.477 nan 8.290 nan 0.000 0.547 232 D N 0.672 121.004 120.400 -0.115 0.000 2.097 232 D HA -0.052 4.590 4.640 0.003 0.000 0.197 232 D C 2.606 178.852 176.300 -0.089 0.000 0.984 232 D CA 0.449 54.391 54.000 -0.097 0.000 0.826 232 D CB -0.217 40.521 40.800 -0.104 0.000 0.973 232 D HN 0.341 nan 8.370 nan 0.000 0.460 233 I N 0.636 121.142 120.570 -0.106 0.000 2.208 233 I HA -0.280 3.892 4.170 0.003 0.000 0.245 233 I C 2.525 178.586 176.117 -0.093 0.000 1.097 233 I CA 0.926 62.157 61.300 -0.115 0.000 1.363 233 I CB -0.200 37.709 38.000 -0.152 0.000 1.051 233 I HN -0.025 nan 8.210 nan 0.000 0.413 234 M N -0.435 119.122 119.600 -0.072 0.000 2.159 234 M HA -0.218 4.264 4.480 0.003 0.000 0.263 234 M C 2.560 178.855 176.300 -0.009 0.000 1.063 234 M CA 1.704 56.990 55.300 -0.023 0.000 1.110 234 M CB -0.361 32.234 32.600 -0.009 0.000 1.374 234 M HN 0.191 nan 8.290 nan 0.000 0.411 235 S N 0.315 115.997 115.700 -0.029 0.000 2.355 235 S HA -0.152 4.320 4.470 0.003 0.000 0.222 235 S C 1.924 176.514 174.600 -0.017 0.000 1.031 235 S CA 1.223 59.411 58.200 -0.020 0.000 0.993 235 S CB -0.206 62.974 63.200 -0.034 0.000 0.859 235 S HN 0.477 nan 8.310 nan 0.000 0.453 236 M N 0.962 120.543 119.600 -0.033 0.000 2.213 236 M HA -0.093 4.389 4.480 0.003 0.000 0.263 236 M C 0.481 176.771 176.300 -0.015 0.000 1.062 236 M CA 1.683 56.964 55.300 -0.031 0.000 1.105 236 M CB -0.398 32.173 32.600 -0.049 0.000 1.385 236 M HN 0.312 nan 8.290 nan 0.000 0.417 237 N N 0.515 119.209 118.700 -0.010 0.000 2.276 237 N HA 0.007 4.749 4.740 0.003 0.000 0.212 237 N C -0.590 174.955 175.510 0.058 0.000 1.127 237 N CA -0.042 53.021 53.050 0.021 0.000 0.834 237 N CB 0.416 38.903 38.487 0.001 0.000 1.014 237 N HN 0.148 nan 8.380 nan 0.000 0.491 238 E N -0.897 119.329 120.200 0.043 0.000 2.722 238 E HA -0.175 4.177 4.350 0.003 0.000 0.265 238 E C -0.568 176.083 176.600 0.085 0.000 1.081 238 E CA 0.362 56.793 56.400 0.052 0.000 0.781 238 E CB -1.966 27.761 29.700 0.044 0.000 1.372 238 E HN 0.151 nan 8.360 nan 0.000 0.423 239 V N 0.971 120.953 119.914 0.113 0.000 2.740 239 V HA -0.044 4.078 4.120 0.003 0.000 0.303 239 V C 1.055 177.236 176.094 0.145 0.000 1.054 239 V CA 0.302 62.711 62.300 0.182 0.000 1.106 239 V CB 0.513 32.479 31.823 0.238 0.000 0.957 239 V HN 0.194 nan 8.190 nan 0.000 0.486 240 N N 2.901 121.712 118.700 0.185 0.000 2.401 240 N HA 0.318 5.061 4.740 0.003 0.000 0.255 240 N C -0.763 174.907 175.510 0.265 0.000 1.110 240 N CA -0.409 52.776 53.050 0.225 0.000 0.949 240 N CB 1.131 39.764 38.487 0.243 0.000 1.110 240 N HN 0.469 nan 8.380 nan 0.000 0.490 241 V N 2.343 122.342 119.914 0.141 0.000 2.432 241 V HA 0.023 4.145 4.120 0.003 0.000 0.275 241 V C 0.998 177.064 176.094 -0.047 0.000 1.043 241 V CA -0.381 61.909 62.300 -0.018 0.000 0.925 241 V CB 1.385 33.181 31.823 -0.045 0.000 0.985 241 V HN 0.692 nan 8.190 nan 0.000 0.466 242 D N 3.587 123.746 120.400 -0.401 0.000 2.092 242 D HA 0.007 4.649 4.640 0.003 0.000 0.203 242 D C 0.434 176.619 176.300 -0.191 0.000 0.978 242 D CA 1.214 54.911 54.000 -0.505 0.000 0.861 242 D CB 0.322 40.483 40.800 -1.066 0.000 1.005 242 D HN 0.465 nan 8.370 nan 0.000 0.450 243 I N 0.756 121.192 120.570 -0.223 0.000 2.439 243 I HA 0.435 4.607 4.170 0.003 0.000 0.285 243 I C 0.596 176.588 176.117 -0.209 0.000 1.021 243 I CA -0.740 60.449 61.300 -0.185 0.000 1.091 243 I CB 1.448 39.319 38.000 -0.214 0.000 1.242 243 I HN 0.111 nan 8.210 nan 0.000 0.439 244 G N 7.495 116.215 108.800 -0.134 0.000 2.846 244 G HA2 0.073 4.035 3.960 0.003 0.000 0.257 244 G HA3 0.073 4.035 3.960 0.003 0.000 0.257 244 G C -2.422 172.419 174.900 -0.099 0.000 1.253 244 G CA -0.668 44.368 45.100 -0.106 0.000 0.918 244 G HN 0.504 nan 8.290 nan 0.000 0.597 245 P HA 0.116 nan 4.420 nan 0.000 0.260 245 P C -0.144 177.252 177.300 0.160 0.000 1.185 245 P CA 0.717 63.843 63.100 0.043 0.000 0.763 245 P CB 0.872 32.551 31.700 -0.035 0.000 0.776 246 T N 2.101 116.750 114.554 0.157 0.000 2.786 246 T HA 0.364 4.716 4.350 0.003 0.000 0.316 246 T C -1.163 173.550 174.700 0.021 0.000 1.503 246 T CA -0.887 61.258 62.100 0.075 0.000 1.019 246 T CB 1.215 70.061 68.868 -0.037 0.000 1.415 246 T HN 0.319 nan 8.240 nan 0.000 0.496 247 R N 2.400 122.872 120.500 -0.047 0.000 2.308 247 R HA 0.373 4.715 4.340 0.003 0.000 0.325 247 R C -0.662 175.627 176.300 -0.018 0.000 1.161 247 R CA -0.228 55.835 56.100 -0.062 0.000 1.022 247 R CB -0.641 29.587 30.300 -0.120 0.000 1.091 247 R HN 0.621 nan 8.270 nan 0.000 0.497 248 H N 2.930 121.919 119.070 -0.136 0.000 2.848 248 H HA 0.200 4.758 4.556 0.003 0.000 0.317 248 H C 1.215 176.415 175.328 -0.213 0.000 1.046 248 H CA 0.782 56.710 56.048 -0.201 0.000 1.470 248 H CB 1.353 30.988 29.762 -0.212 0.000 1.483 248 H HN 0.782 nan 8.280 nan 0.000 0.548 249 G N 3.208 111.694 108.800 -0.523 0.000 2.453 249 G HA2 -0.193 3.769 3.960 0.003 0.000 0.215 249 G HA3 -0.193 3.769 3.960 0.003 0.000 0.215 249 G C 0.841 175.291 174.900 -0.749 0.000 1.201 249 G CA 0.865 45.620 45.100 -0.575 0.000 0.784 249 G HN 0.673 nan 8.290 nan 0.000 0.545 250 V N -0.603 118.442 119.914 -1.448 0.000 3.016 250 V HA 0.501 4.623 4.120 0.003 0.000 0.344 250 V C 0.759 176.379 176.094 -0.791 0.000 1.457 250 V CA 1.584 63.130 62.300 -1.257 0.000 1.568 250 V CB -0.912 29.895 31.823 -1.692 0.000 1.224 250 V HN 0.443 nan 8.190 nan 0.000 0.450 251 T N -0.106 114.238 114.554 -0.350 0.000 4.344 251 T HA 0.005 4.357 4.350 0.003 0.000 0.288 251 T C 0.934 175.613 174.700 -0.035 0.000 0.956 251 T CA 0.569 62.535 62.100 -0.222 0.000 0.621 251 T CB -0.483 68.249 68.868 -0.227 0.000 1.042 251 T HN 0.594 nan 8.240 nan 0.000 0.792 252 R N 0.047 120.549 120.500 0.003 0.000 3.953 252 R HA -0.131 4.211 4.340 0.003 0.000 0.448 252 R C 0.849 177.207 176.300 0.098 0.000 1.016 252 R CA 0.961 57.103 56.100 0.070 0.000 1.398 252 R CB -2.088 28.298 30.300 0.143 0.000 2.021 252 R HN 0.643 nan 8.270 nan 0.000 0.538 253 G N 0.634 109.527 108.800 0.155 0.000 2.432 253 G HA2 0.259 4.221 3.960 0.003 0.000 0.239 253 G HA3 0.259 4.221 3.960 0.003 0.000 0.239 253 G C 0.118 175.170 174.900 0.253 0.000 1.291 253 G CA 0.028 45.330 45.100 0.336 0.000 0.863 253 G HN 0.282 nan 8.290 nan 0.000 0.560 254 C N 1.698 121.183 119.300 0.308 0.000 2.239 254 C HA 0.736 5.198 4.460 0.003 0.000 0.325 254 C C 0.831 176.058 174.990 0.395 0.000 1.231 254 C CA -0.536 58.650 59.018 0.280 0.000 1.652 254 C CB -0.185 27.691 27.740 0.227 0.000 2.284 254 C HN 0.870 nan 8.230 nan 0.000 0.499 255 T N 2.937 117.631 114.554 0.234 0.000 2.804 255 T HA 0.802 5.154 4.350 0.003 0.000 0.290 255 T C -1.389 173.281 174.700 -0.051 0.000 1.099 255 T CA -0.387 61.794 62.100 0.136 0.000 1.011 255 T CB 0.980 69.863 68.868 0.025 0.000 1.291 255 T HN 0.529 nan 8.240 nan 0.000 0.523 256 I N 2.111 122.622 120.570 -0.098 0.000 2.607 256 I HA 0.398 4.571 4.170 0.003 0.000 0.290 256 I C -1.485 174.520 176.117 -0.186 0.000 1.129 256 I CA -0.944 60.245 61.300 -0.185 0.000 1.042 256 I CB 2.027 39.946 38.000 -0.135 0.000 1.242 256 I HN 0.539 nan 8.210 nan 0.000 0.421 257 Y N 4.253 124.298 120.300 -0.425 0.000 2.331 257 Y HA 0.786 5.338 4.550 0.004 0.000 0.338 257 Y C 0.344 175.787 175.900 -0.761 0.000 0.992 257 Y CA -1.278 56.440 58.100 -0.637 0.000 1.121 257 Y CB 1.805 39.868 38.460 -0.661 0.000 1.184 257 Y HN 0.601 nan 8.280 nan 0.000 0.469 258 A N 3.264 125.564 122.820 -0.866 0.000 2.532 258 A HA 0.783 5.105 4.320 0.003 0.000 0.290 258 A C -1.818 175.294 177.584 -0.787 0.000 1.143 258 A CA -0.752 50.797 52.037 -0.813 0.000 0.728 258 A CB 1.541 20.106 19.000 -0.725 0.000 1.317 258 A HN 0.673 nan 8.150 nan 0.000 0.414 259 W N 0.974 122.203 121.300 -0.119 0.000 2.529 259 W HA 0.343 5.005 4.660 0.003 0.000 0.321 259 W C -0.443 176.130 176.519 0.091 0.000 1.047 259 W CA -0.466 56.888 57.345 0.014 0.000 1.216 259 W CB 1.653 31.080 29.460 -0.055 0.000 1.357 259 W HN 0.848 nan 8.180 nan 0.000 0.489 260 D N 2.771 123.353 120.400 0.302 0.000 2.362 260 D HA 0.041 4.683 4.640 0.003 0.000 0.238 260 D C -1.362 174.730 176.300 -0.346 0.000 1.212 260 D CA -1.260 52.586 54.000 -0.258 0.000 0.902 260 D CB 1.261 42.079 40.800 0.029 0.000 1.180 260 D HN -0.026 nan 8.370 nan 0.000 0.445 261 P HA 0.003 nan 4.420 nan 0.000 0.226 261 P C 0.561 177.769 177.300 -0.153 0.000 1.153 261 P CA 0.842 63.754 63.100 -0.313 0.000 0.777 261 P CB 0.339 31.861 31.700 -0.297 0.000 0.794 262 S N -2.066 113.567 115.700 -0.110 0.000 2.548 262 S HA 0.285 4.757 4.470 0.003 0.000 0.215 262 S C 1.591 176.165 174.600 -0.043 0.000 0.976 262 S CA 0.698 58.868 58.200 -0.051 0.000 0.908 262 S CB -0.212 62.984 63.200 -0.007 0.000 0.781 262 S HN 0.309 nan 8.310 nan 0.000 0.519 263 G N 1.862 110.647 108.800 -0.025 0.000 2.184 263 G HA2 -0.208 3.754 3.960 0.003 0.000 0.206 263 G HA3 -0.208 3.754 3.960 0.003 0.000 0.206 263 G C -0.305 174.705 174.900 0.183 0.000 0.995 263 G CA -0.639 44.439 45.100 -0.037 0.000 0.651 263 G HN 0.526 nan 8.290 nan 0.000 0.511 264 N N 1.068 119.891 118.700 0.204 0.000 2.431 264 N HA 0.392 5.134 4.740 0.003 0.000 0.265 264 N C 0.447 176.164 175.510 0.345 0.000 1.184 264 N CA -0.291 52.901 53.050 0.237 0.000 0.943 264 N CB 0.658 39.288 38.487 0.239 0.000 1.080 264 N HN 0.430 nan 8.380 nan 0.000 0.477 265 R N 2.974 123.595 120.500 0.202 0.000 2.539 265 R HA 0.294 4.636 4.340 0.003 0.000 0.275 265 R C -0.945 175.384 176.300 0.048 0.000 1.077 265 R CA -0.189 55.839 56.100 -0.120 0.000 1.097 265 R CB 0.381 30.345 30.300 -0.561 0.000 1.018 265 R HN 0.580 nan 8.270 nan 0.000 0.483 266 F N 0.022 119.898 119.950 -0.124 0.000 2.613 266 F HA 0.516 5.045 4.527 0.003 0.000 0.314 266 F C -1.286 174.521 175.800 0.012 0.000 1.075 266 F CA -1.112 56.926 58.000 0.065 0.000 0.945 266 F CB 1.454 40.597 39.000 0.238 0.000 1.310 266 F HN 0.556 nan 8.300 nan 0.000 0.467 267 E N 0.971 121.310 120.200 0.232 0.000 2.293 267 E HA 0.603 4.955 4.350 0.003 0.000 0.270 267 E C -1.790 175.059 176.600 0.416 0.000 0.879 267 E CA -0.952 55.552 56.400 0.174 0.000 0.756 267 E CB 2.439 32.245 29.700 0.176 0.000 1.208 267 E HN 0.879 nan 8.360 nan 0.000 0.428 268 T N 1.542 116.281 114.554 0.308 0.000 2.840 268 T HA 0.666 5.018 4.350 0.003 0.000 0.287 268 T C -0.572 174.342 174.700 0.357 0.000 0.991 268 T CA -0.695 61.605 62.100 0.334 0.000 0.964 268 T CB 0.304 69.287 68.868 0.192 0.000 0.954 268 T HN 0.448 nan 8.240 nan 0.000 0.438 269 F N 1.573 121.607 119.950 0.140 0.000 2.745 269 F HA 0.917 5.445 4.527 0.003 0.000 0.316 269 F C -1.828 174.061 175.800 0.148 0.000 1.155 269 F CA -1.907 56.178 58.000 0.141 0.000 0.937 269 F CB 1.424 40.520 39.000 0.160 0.000 1.361 269 F HN 0.795 nan 8.300 nan 0.000 0.472 270 M N 0.860 120.334 119.600 -0.210 0.000 2.721 270 M HA 0.970 5.452 4.480 0.003 0.000 0.271 270 M C -0.309 175.987 176.300 -0.006 0.000 1.259 270 M CA -0.379 54.721 55.300 -0.333 0.000 0.835 270 M CB 1.347 33.897 32.600 -0.084 0.000 1.689 270 M HN 2.276 nan 8.290 nan 0.000 0.470 271 G N -1.142 107.657 108.800 -0.003 0.000 2.712 271 G HA2 0.539 4.501 3.960 0.003 0.000 0.683 271 G HA3 0.539 4.501 3.960 0.003 0.000 0.683 271 G C -0.154 174.820 174.900 0.124 0.000 1.320 271 G CA -0.116 45.040 45.100 0.092 0.000 0.847 271 G HN 2.980 nan 8.290 nan 0.000 0.553 272 G N -1.537 107.300 108.800 0.062 0.000 2.270 272 G HA2 0.649 4.611 3.960 0.003 0.000 0.268 272 G HA3 0.649 4.611 3.960 0.003 0.000 0.268 272 G C -0.409 174.429 174.900 -0.103 0.000 1.312 272 G CA 0.450 45.521 45.100 -0.048 0.000 1.050 272 G HN 2.471 nan 8.290 nan 0.000 0.474 273 Y N -1.830 118.387 120.300 -0.138 0.000 2.857 273 Y HA 0.867 5.419 4.550 0.004 0.000 0.318 273 Y C 0.085 175.698 175.900 -0.477 0.000 1.313 273 Y CA -1.360 56.580 58.100 -0.267 0.000 1.117 273 Y CB 1.003 39.468 38.460 0.007 0.000 1.344 273 Y HN 0.577 nan 8.280 nan 0.000 0.525 274 H N 1.143 120.501 119.070 0.481 0.000 2.340 274 H HA 0.318 4.876 4.556 0.003 0.000 0.233 274 H C -2.820 172.747 175.328 0.400 0.000 1.435 274 H CA -1.739 54.519 56.048 0.349 0.000 1.389 274 H CB 0.427 30.376 29.762 0.311 0.000 1.491 274 H HN 0.431 nan 8.280 nan 0.000 0.518 275 P HA 0.149 nan 4.420 nan 0.000 0.274 275 P C -0.697 176.565 177.300 -0.064 0.000 1.237 275 P CA -0.021 63.304 63.100 0.374 0.000 0.793 275 P CB 1.447 33.500 31.700 0.588 0.000 0.977 276 Y N -0.334 119.691 120.300 -0.458 0.000 2.605 276 Y HA 0.286 4.838 4.550 0.004 0.000 0.343 276 Y C -1.353 174.172 175.900 -0.624 0.000 1.036 276 Y CA -2.170 55.681 58.100 -0.415 0.000 1.065 276 Y CB 1.407 39.542 38.460 -0.541 0.000 1.288 276 Y HN 0.196 nan 8.280 nan 0.000 0.481 277 P HA -0.217 nan 4.420 nan 0.000 0.218 277 P C 0.685 177.749 177.300 -0.393 0.000 1.146 277 P CA 2.135 64.684 63.100 -0.918 0.000 0.820 277 P CB 0.185 31.615 31.700 -0.451 0.000 0.778 278 D N -2.827 117.479 120.400 -0.157 0.000 2.349 278 D HA -0.117 4.525 4.640 0.003 0.000 0.224 278 D C 0.297 176.746 176.300 0.250 0.000 1.029 278 D CA 0.017 54.038 54.000 0.035 0.000 0.879 278 D CB -0.571 40.263 40.800 0.056 0.000 0.906 278 D HN 0.257 nan 8.370 nan 0.000 0.528 279 Y N 0.997 121.327 120.300 0.050 0.000 2.299 279 Y HA 0.177 4.729 4.550 0.004 0.000 0.326 279 Y C 1.238 177.219 175.900 0.135 0.000 1.164 279 Y CA -1.034 57.134 58.100 0.113 0.000 1.234 279 Y CB 1.026 39.607 38.460 0.201 0.000 1.219 279 Y HN -0.232 nan 8.280 nan 0.000 0.497 280 E N 4.327 124.662 120.200 0.224 0.000 2.349 280 E HA 0.193 4.545 4.350 0.003 0.000 0.265 280 E C -2.226 174.476 176.600 0.170 0.000 1.064 280 E CA -1.751 54.742 56.400 0.156 0.000 0.886 280 E CB 0.744 30.481 29.700 0.062 0.000 1.036 280 E HN 0.386 nan 8.360 nan 0.000 0.413 281 P HA 0.215 nan 4.420 nan 0.000 0.277 281 P C -0.269 177.054 177.300 0.039 0.000 1.240 281 P CA -0.250 62.934 63.100 0.141 0.000 0.798 281 P CB 0.894 32.683 31.700 0.149 0.000 0.979 282 L N 1.171 122.399 121.223 0.009 0.000 2.421 282 L HA 0.466 4.808 4.340 0.003 0.000 0.263 282 L C 1.029 177.797 176.870 -0.169 0.000 1.122 282 L CA -0.395 54.362 54.840 -0.138 0.000 0.804 282 L CB 1.114 43.057 42.059 -0.193 0.000 1.150 282 L HN 0.550 nan 8.230 nan 0.000 0.457 283 S N -0.594 114.906 115.700 -0.334 0.000 2.569 283 S HA 0.667 5.139 4.470 0.003 0.000 0.280 283 S C -1.704 172.595 174.600 -0.502 0.000 1.111 283 S CA -0.838 57.206 58.200 -0.261 0.000 0.887 283 S CB 1.361 64.494 63.200 -0.112 0.000 1.095 283 S HN 0.466 nan 8.310 nan 0.000 0.476 284 W N 1.385 122.652 121.300 -0.055 0.000 2.702 284 W HA 0.549 5.210 4.660 0.003 0.000 0.331 284 W C 0.423 176.948 176.519 0.010 0.000 1.049 284 W CA -0.566 56.755 57.345 -0.040 0.000 1.230 284 W CB 1.912 31.330 29.460 -0.070 0.000 1.408 284 W HN 0.880 nan 8.180 nan 0.000 0.492 285 T N -1.124 113.584 114.554 0.257 0.000 2.899 285 T HA 0.025 4.377 4.350 0.003 0.000 0.295 285 T C 0.639 175.516 174.700 0.296 0.000 1.033 285 T CA -0.208 62.023 62.100 0.218 0.000 1.084 285 T CB 0.890 69.856 68.868 0.165 0.000 0.979 285 T HN 0.480 nan 8.240 nan 0.000 0.532 286 Y N 2.481 122.880 120.300 0.164 0.000 2.081 286 Y HA -0.253 4.299 4.550 0.003 0.000 0.280 286 Y C 2.120 178.170 175.900 0.250 0.000 1.163 286 Y CA 2.804 61.035 58.100 0.217 0.000 1.135 286 Y CB -0.748 37.803 38.460 0.151 0.000 0.970 286 Y HN 0.929 nan 8.280 nan 0.000 0.498 287 D N -0.937 119.600 120.400 0.228 0.000 2.104 287 D HA -0.253 4.389 4.640 0.003 0.000 0.194 287 D C 1.819 178.150 176.300 0.051 0.000 0.994 287 D CA 1.791 55.845 54.000 0.090 0.000 0.830 287 D CB -1.057 39.820 40.800 0.129 0.000 0.959 287 D HN 0.441 nan 8.370 nan 0.000 0.452 288 N N -0.918 117.860 118.700 0.129 0.000 2.094 288 N HA -0.165 4.577 4.740 0.003 0.000 0.191 288 N C 0.506 176.070 175.510 0.090 0.000 1.023 288 N CA 0.587 53.720 53.050 0.138 0.000 0.857 288 N CB -0.293 38.353 38.487 0.264 0.000 1.013 288 N HN 0.165 nan 8.380 nan 0.000 0.426 289 F N 0.000 119.913 119.950 -0.062 0.000 2.286 289 F HA 0.000 4.529 4.527 0.003 0.000 0.279 289 F CA 0.000 57.906 58.000 -0.157 0.000 1.383 289 F CB 0.000 38.932 39.000 -0.112 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574