REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hq0_1_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 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 M N 2.135 121.757 119.600 0.037 0.000 2.108 3 M HA 0.590 5.072 4.480 0.004 0.000 0.354 3 M C 0.232 176.533 176.300 0.001 0.000 1.229 3 M CA 0.359 55.671 55.300 0.020 0.000 1.081 3 M CB 0.635 33.244 32.600 0.014 0.000 1.606 3 M HN 0.948 nan 8.290 nan 0.000 0.467 4 T N 1.372 115.919 114.554 -0.011 0.000 2.812 4 T HA 0.747 5.100 4.350 0.004 0.000 0.294 4 T C 0.407 175.088 174.700 -0.031 0.000 1.159 4 T CA 0.716 62.806 62.100 -0.016 0.000 1.008 4 T CB 1.493 70.357 68.868 -0.006 0.000 1.289 4 T HN 0.948 nan 8.240 nan 0.000 0.514 5 G N 0.904 109.688 108.800 -0.026 0.000 2.565 5 G HA2 -0.238 3.725 3.960 0.004 0.000 0.295 5 G HA3 -0.238 3.725 3.960 0.004 0.000 0.295 5 G C -0.248 174.624 174.900 -0.046 0.000 1.165 5 G CA 0.102 45.184 45.100 -0.031 0.000 0.977 5 G HN 1.392 nan 8.290 nan 0.000 0.546 6 V N 2.670 122.545 119.914 -0.065 0.000 2.432 6 V HA 0.428 4.551 4.120 0.004 0.000 0.271 6 V C 1.659 177.679 176.094 -0.124 0.000 1.046 6 V CA 0.429 62.680 62.300 -0.082 0.000 0.945 6 V CB 1.029 32.798 31.823 -0.090 0.000 0.992 6 V HN 0.598 nan 8.190 nan 0.000 0.471 7 L N 4.732 125.911 121.223 -0.073 0.000 2.200 7 L HA 0.302 4.645 4.340 0.004 0.000 0.200 7 L C 0.997 177.844 176.870 -0.038 0.000 1.072 7 L CA 0.716 55.515 54.840 -0.068 0.000 0.787 7 L CB -0.084 41.942 42.059 -0.055 0.000 0.957 7 L HN 0.795 nan 8.230 nan 0.000 0.459 8 R N -2.000 118.534 120.500 0.056 0.000 2.765 8 R HA 0.390 4.733 4.340 0.004 0.000 0.277 8 R C -3.103 173.353 176.300 0.260 0.000 1.028 8 R CA -1.628 54.554 56.100 0.136 0.000 0.860 8 R CB 0.168 30.483 30.300 0.025 0.000 1.270 8 R HN -0.364 nan 8.270 nan 0.000 0.484 9 P HA 0.079 nan 4.420 nan 0.000 0.264 9 P C -0.083 177.041 177.300 -0.293 0.000 1.193 9 P CA 0.440 63.370 63.100 -0.284 0.000 0.763 9 P CB 1.057 32.686 31.700 -0.118 0.000 0.810 10 G N 1.945 110.471 108.800 -0.457 0.000 2.720 10 G HA2 0.088 4.051 3.960 0.004 0.000 0.204 10 G HA3 0.088 4.051 3.960 0.004 0.000 0.204 10 G C -0.012 174.849 174.900 -0.066 0.000 1.113 10 G CA 0.314 45.328 45.100 -0.143 0.000 0.805 10 G HN 0.737 nan 8.290 nan 0.000 0.536 11 H N -2.445 116.481 119.070 -0.241 0.000 3.060 11 H HA 0.646 5.204 4.556 0.002 0.000 0.330 11 H C -1.757 173.376 175.328 -0.325 0.000 1.305 11 H CA -0.768 55.172 56.048 -0.180 0.000 1.209 11 H CB 1.357 31.100 29.762 -0.032 0.000 1.913 11 H HN 0.252 nan 8.280 nan 0.000 0.534 12 A N 2.395 125.237 122.820 0.036 0.000 2.359 12 A HA 0.342 4.665 4.320 0.004 0.000 0.303 12 A C -0.791 176.600 177.584 -0.322 0.000 1.066 12 A CA -0.734 51.313 52.037 0.017 0.000 0.730 12 A CB 2.127 21.296 19.000 0.281 0.000 1.211 12 A HN 0.695 nan 8.150 nan 0.000 0.439 13 Q N 2.278 121.741 119.800 -0.562 0.000 2.325 13 Q HA 0.629 4.971 4.340 0.004 0.000 0.262 13 Q C -1.458 174.180 176.000 -0.604 0.000 0.968 13 Q CA -0.379 54.959 55.803 -0.775 0.000 0.877 13 Q CB 1.380 29.379 28.738 -1.231 0.000 1.253 13 Q HN 0.562 nan 8.270 nan 0.000 0.448 14 V N 3.886 123.478 119.914 -0.537 0.000 2.815 14 V HA 0.541 4.663 4.120 0.004 0.000 0.314 14 V C -0.349 175.612 176.094 -0.222 0.000 1.064 14 V CA -0.934 61.173 62.300 -0.322 0.000 0.952 14 V CB 2.057 33.724 31.823 -0.261 0.000 1.020 14 V HN 0.791 nan 8.190 nan 0.000 0.439 15 R N 1.723 122.153 120.500 -0.117 0.000 2.297 15 R HA 0.654 4.996 4.340 0.004 0.000 0.308 15 R C -0.918 175.375 176.300 -0.013 0.000 1.029 15 R CA -0.461 55.599 56.100 -0.067 0.000 0.929 15 R CB 1.621 31.892 30.300 -0.047 0.000 1.046 15 R HN 0.633 nan 8.270 nan 0.000 0.461 16 V N 1.330 121.248 119.914 0.006 0.000 2.495 16 V HA 0.297 4.420 4.120 0.004 0.000 0.298 16 V C 0.944 177.051 176.094 0.021 0.000 1.031 16 V CA -0.900 61.424 62.300 0.040 0.000 0.871 16 V CB 1.563 33.442 31.823 0.093 0.000 0.988 16 V HN 0.769 nan 8.190 nan 0.000 0.432 17 L N 2.297 123.527 121.223 0.010 0.000 2.549 17 L HA 0.178 4.520 4.340 0.004 0.000 0.229 17 L C 1.010 177.886 176.870 0.010 0.000 1.158 17 L CA 1.230 56.071 54.840 0.002 0.000 0.842 17 L CB -0.402 41.649 42.059 -0.013 0.000 0.952 17 L HN 0.982 nan 8.230 nan 0.000 0.452 18 N N -0.835 117.879 118.700 0.024 0.000 2.655 18 N HA 0.154 4.897 4.740 0.004 0.000 0.277 18 N C 0.453 176.001 175.510 0.063 0.000 1.177 18 N CA -0.316 52.755 53.050 0.035 0.000 0.882 18 N CB 0.915 39.417 38.487 0.026 0.000 1.481 18 N HN -0.039 nan 8.380 nan 0.000 0.547 19 L N 2.326 123.589 121.223 0.066 0.000 1.915 19 L HA -0.206 4.136 4.340 0.004 0.000 0.225 19 L C 2.298 179.243 176.870 0.125 0.000 1.084 19 L CA 1.916 56.813 54.840 0.095 0.000 0.788 19 L CB -0.365 41.738 42.059 0.073 0.000 0.892 19 L HN 0.748 nan 8.230 nan 0.000 0.434 20 E N -0.356 119.906 120.200 0.103 0.000 2.233 20 E HA -0.350 4.002 4.350 0.004 0.000 0.210 20 E C 1.914 178.603 176.600 0.149 0.000 1.046 20 E CA 2.239 58.707 56.400 0.112 0.000 0.844 20 E CB -0.079 29.665 29.700 0.073 0.000 0.741 20 E HN 0.511 nan 8.360 nan 0.000 0.465 21 E N -1.245 119.034 120.200 0.132 0.000 2.152 21 E HA -0.082 4.271 4.350 0.004 0.000 0.192 21 E C 1.971 178.669 176.600 0.164 0.000 0.983 21 E CA 0.630 57.120 56.400 0.150 0.000 0.818 21 E CB -0.105 29.646 29.700 0.085 0.000 0.758 21 E HN 0.444 nan 8.360 nan 0.000 0.467 22 G N 1.139 110.040 108.800 0.170 0.000 2.402 22 G HA2 -0.217 3.745 3.960 0.004 0.000 0.216 22 G HA3 -0.217 3.745 3.960 0.004 0.000 0.216 22 G C 1.558 176.671 174.900 0.356 0.000 1.162 22 G CA 0.357 45.600 45.100 0.238 0.000 0.777 22 G HN 0.132 nan 8.290 nan 0.000 0.539 23 I N -0.174 120.611 120.570 0.357 0.000 2.226 23 I HA -0.208 3.964 4.170 0.004 0.000 0.245 23 I C 2.481 178.816 176.117 0.364 0.000 1.100 23 I CA 1.455 63.023 61.300 0.447 0.000 1.374 23 I CB -0.450 37.756 38.000 0.343 0.000 1.057 23 I HN 0.331 nan 8.210 nan 0.000 0.413 24 H N 0.612 119.782 119.070 0.166 0.000 2.293 24 H HA -0.274 4.284 4.556 0.004 0.000 0.300 24 H C 2.348 177.701 175.328 0.042 0.000 1.082 24 H CA 2.052 58.161 56.048 0.102 0.000 1.308 24 H CB -0.101 29.710 29.762 0.082 0.000 1.375 24 H HN 0.284 nan 8.280 nan 0.000 0.495 25 F N 0.688 120.488 119.950 -0.251 0.000 2.134 25 F HA -0.250 4.279 4.527 0.004 0.000 0.299 25 F C 1.661 177.147 175.800 -0.523 0.000 1.097 25 F CA 1.317 59.022 58.000 -0.491 0.000 1.264 25 F CB -0.427 38.244 39.000 -0.549 0.000 1.001 25 F HN 0.161 nan 8.300 nan 0.000 0.479 26 Y N -0.280 119.866 120.300 -0.258 0.000 2.457 26 Y HA -0.027 4.526 4.550 0.005 0.000 0.292 26 Y C 2.424 178.000 175.900 -0.539 0.000 1.125 26 Y CA 1.122 58.864 58.100 -0.595 0.000 1.254 26 Y CB -0.511 37.465 38.460 -0.807 0.000 1.012 26 Y HN 0.011 nan 8.280 nan 0.000 0.555 27 R N 0.335 120.779 120.500 -0.093 0.000 2.112 27 R HA 0.048 4.390 4.340 0.004 0.000 0.216 27 R C 1.220 177.566 176.300 0.076 0.000 1.080 27 R CA 1.733 57.891 56.100 0.097 0.000 0.996 27 R CB -0.479 29.993 30.300 0.287 0.000 0.902 27 R HN 0.345 nan 8.270 nan 0.000 0.449 28 N N -0.998 117.672 118.700 -0.050 0.000 2.439 28 N HA 0.010 4.752 4.740 0.004 0.000 0.176 28 N C 1.221 176.529 175.510 -0.337 0.000 1.029 28 N CA 0.735 53.707 53.050 -0.130 0.000 0.886 28 N CB 0.562 39.041 38.487 -0.014 0.000 1.057 28 N HN -0.061 nan 8.380 nan 0.000 0.437 29 V N 1.183 120.766 119.914 -0.551 0.000 2.326 29 V HA -0.063 4.060 4.120 0.004 0.000 0.238 29 V C 2.035 177.746 176.094 -0.638 0.000 1.038 29 V CA 0.887 62.787 62.300 -0.666 0.000 1.032 29 V CB -0.473 30.700 31.823 -1.083 0.000 0.675 29 V HN 0.166 nan 8.190 nan 0.000 0.467 30 L N 1.594 122.293 121.223 -0.874 0.000 2.141 30 L HA 0.243 4.585 4.340 0.004 0.000 0.209 30 L C 1.514 178.148 176.870 -0.393 0.000 1.094 30 L CA 1.847 56.288 54.840 -0.666 0.000 0.763 30 L CB -0.902 40.643 42.059 -0.857 0.000 0.908 30 L HN 0.629 nan 8.230 nan 0.000 0.437 31 G N -0.201 108.421 108.800 -0.296 0.000 2.248 31 G HA2 -0.223 3.739 3.960 0.004 0.000 0.263 31 G HA3 -0.223 3.739 3.960 0.004 0.000 0.263 31 G C -0.167 174.727 174.900 -0.010 0.000 1.082 31 G CA 0.281 45.346 45.100 -0.059 0.000 0.863 31 G HN 0.221 nan 8.290 nan 0.000 0.495 32 L N -0.335 120.835 121.223 -0.088 0.000 2.421 32 L HA 0.624 4.967 4.340 0.004 0.000 0.263 32 L C 0.888 177.885 176.870 0.212 0.000 1.122 32 L CA -0.931 53.912 54.840 0.005 0.000 0.804 32 L CB 1.764 43.705 42.059 -0.197 0.000 1.150 32 L HN 0.064 nan 8.230 nan 0.000 0.457 33 V N 1.965 122.039 119.914 0.267 0.000 2.385 33 V HA 0.219 4.342 4.120 0.004 0.000 0.269 33 V C 0.355 176.613 176.094 0.272 0.000 1.043 33 V CA -0.827 61.609 62.300 0.226 0.000 0.906 33 V CB 0.945 32.855 31.823 0.146 0.000 0.995 33 V HN 0.723 nan 8.190 nan 0.000 0.467 34 E N 3.252 123.572 120.200 0.199 0.000 2.324 34 E HA 0.134 4.487 4.350 0.004 0.000 0.271 34 E C 0.796 177.300 176.600 -0.160 0.000 1.028 34 E CA 0.307 56.611 56.400 -0.160 0.000 0.890 34 E CB 1.041 30.630 29.700 -0.184 0.000 1.004 34 E HN 0.879 nan 8.360 nan 0.000 0.431 35 T N 0.624 115.029 114.554 -0.249 0.000 2.959 35 T HA 0.423 4.776 4.350 0.004 0.000 0.254 35 T C 0.525 175.113 174.700 -0.187 0.000 1.003 35 T CA 0.106 62.034 62.100 -0.286 0.000 0.950 35 T CB 0.822 69.302 68.868 -0.648 0.000 1.090 35 T HN 0.479 nan 8.240 nan 0.000 0.503 36 G N 0.456 109.179 108.800 -0.129 0.000 2.368 36 G HA2 0.583 4.545 3.960 0.004 0.000 0.293 36 G HA3 0.583 4.545 3.960 0.004 0.000 0.293 36 G C -2.178 172.723 174.900 0.002 0.000 1.467 36 G CA -1.239 43.822 45.100 -0.065 0.000 0.804 36 G HN 0.296 nan 8.290 nan 0.000 0.535 37 R N 0.506 121.004 120.500 -0.003 0.000 2.510 37 R HA 0.439 4.782 4.340 0.004 0.000 0.287 37 R C -1.025 175.304 176.300 0.048 0.000 1.084 37 R CA -0.825 55.320 56.100 0.076 0.000 0.934 37 R CB 2.050 32.365 30.300 0.024 0.000 1.201 37 R HN 0.797 nan 8.270 nan 0.000 0.431 38 D N 0.226 120.704 120.400 0.130 0.000 2.511 38 D HA 0.101 4.744 4.640 0.004 0.000 0.276 38 D C 0.195 176.524 176.300 0.048 0.000 1.220 38 D CA -0.500 53.540 54.000 0.068 0.000 1.077 38 D CB 0.677 41.552 40.800 0.124 0.000 1.126 38 D HN 0.262 nan 8.370 nan 0.000 0.583 39 D N -0.979 119.439 120.400 0.030 0.000 2.178 39 D HA -0.142 4.500 4.640 0.004 0.000 0.202 39 D C 1.713 178.029 176.300 0.026 0.000 0.974 39 D CA 1.016 55.029 54.000 0.020 0.000 0.841 39 D CB -0.147 40.659 40.800 0.011 0.000 0.953 39 D HN 0.509 nan 8.370 nan 0.000 0.478 40 Q N -0.286 119.536 119.800 0.037 0.000 2.437 40 Q HA 0.076 4.419 4.340 0.004 0.000 0.210 40 Q C 1.228 177.244 176.000 0.027 0.000 0.972 40 Q CA 0.842 56.663 55.803 0.030 0.000 0.903 40 Q CB 0.258 29.016 28.738 0.032 0.000 0.967 40 Q HN 0.380 nan 8.270 nan 0.000 0.486 41 G N 1.030 109.853 108.800 0.038 0.000 2.175 41 G HA2 -0.269 3.694 3.960 0.004 0.000 0.244 41 G HA3 -0.269 3.694 3.960 0.004 0.000 0.244 41 G C -0.210 174.709 174.900 0.032 0.000 0.982 41 G CA -0.170 44.950 45.100 0.034 0.000 0.641 41 G HN 0.222 nan 8.290 nan 0.000 0.527 42 R N -0.376 120.142 120.500 0.030 0.000 2.539 42 R HA 0.624 4.966 4.340 0.004 0.000 0.275 42 R C 0.107 176.419 176.300 0.021 0.000 1.077 42 R CA -0.059 56.020 56.100 -0.036 0.000 1.097 42 R CB 1.863 32.071 30.300 -0.153 0.000 1.018 42 R HN 0.407 nan 8.270 nan 0.000 0.483 43 V N 3.602 123.488 119.914 -0.048 0.000 2.495 43 V HA 0.427 4.550 4.120 0.004 0.000 0.298 43 V C -1.404 174.583 176.094 -0.178 0.000 1.031 43 V CA -0.713 61.564 62.300 -0.039 0.000 0.871 43 V CB 1.045 32.814 31.823 -0.091 0.000 0.988 43 V HN 0.566 nan 8.190 nan 0.000 0.432 44 Y N 6.265 126.373 120.300 -0.320 0.000 2.334 44 Y HA 0.725 5.277 4.550 0.002 0.000 0.328 44 Y C -0.186 175.417 175.900 -0.495 0.000 1.130 44 Y CA -0.872 57.084 58.100 -0.239 0.000 1.163 44 Y CB 1.407 39.849 38.460 -0.030 0.000 1.207 44 Y HN 0.588 nan 8.280 nan 0.000 0.471 45 F N 1.167 121.196 119.950 0.131 0.000 2.620 45 F HA 0.662 5.191 4.527 0.004 0.000 0.320 45 F C -0.622 175.236 175.800 0.096 0.000 1.069 45 F CA -1.304 56.751 58.000 0.090 0.000 0.953 45 F CB 2.385 41.443 39.000 0.096 0.000 1.322 45 F HN 0.306 nan 8.300 nan 0.000 0.479 46 K N 0.081 120.651 120.400 0.283 0.000 2.527 46 K HA 0.712 5.034 4.320 0.004 0.000 0.260 46 K C -1.734 174.975 176.600 0.182 0.000 0.937 46 K CA -0.739 55.662 56.287 0.191 0.000 0.826 46 K CB 1.533 34.090 32.500 0.096 0.000 1.359 46 K HN 0.613 nan 8.250 nan 0.000 0.434 47 C N 2.784 122.172 119.300 0.148 0.000 2.657 47 C HA 0.122 4.584 4.460 0.004 0.000 0.404 47 C C 2.059 177.105 174.990 0.093 0.000 1.291 47 C CA -0.560 58.529 59.018 0.118 0.000 2.218 47 C CB -0.408 27.364 27.740 0.054 0.000 2.687 47 C HN 1.122 nan 8.230 nan 0.000 0.634 48 W N 1.521 122.858 121.300 0.062 0.000 2.318 48 W HA -0.153 4.510 4.660 0.005 0.000 0.313 48 W C 1.054 177.610 176.519 0.063 0.000 1.221 48 W CA 1.964 59.343 57.345 0.057 0.000 1.266 48 W CB -0.904 28.591 29.460 0.057 0.000 1.150 48 W HN 0.659 nan 8.180 nan 0.000 0.496 49 D N 0.820 120.684 120.400 -0.893 0.000 2.349 49 D HA 0.006 4.649 4.640 0.004 0.000 0.224 49 D C 0.337 176.428 176.300 -0.348 0.000 1.029 49 D CA 0.309 53.795 54.000 -0.856 0.000 0.879 49 D CB -0.030 39.843 40.800 -1.544 0.000 0.906 49 D HN 0.257 nan 8.370 nan 0.000 0.528 50 E N -0.525 119.549 120.200 -0.210 0.000 2.369 50 E HA 0.265 4.618 4.350 0.004 0.000 0.255 50 E C 1.071 177.657 176.600 -0.023 0.000 1.172 50 E CA -0.206 56.142 56.400 -0.087 0.000 0.932 50 E CB 1.070 30.754 29.700 -0.026 0.000 1.040 50 E HN 0.055 nan 8.360 nan 0.000 0.454 51 R N 0.285 120.790 120.500 0.009 0.000 2.369 51 R HA 0.100 4.443 4.340 0.004 0.000 0.210 51 R C -0.360 175.977 176.300 0.062 0.000 0.881 51 R CA -0.122 55.998 56.100 0.035 0.000 1.031 51 R CB 0.459 30.777 30.300 0.030 0.000 1.184 51 R HN 0.432 nan 8.270 nan 0.000 0.581 52 D N 0.290 120.738 120.400 0.080 0.000 2.313 52 D HA -0.005 4.637 4.640 0.004 0.000 0.247 52 D C 0.967 177.354 176.300 0.145 0.000 1.094 52 D CA 0.032 54.108 54.000 0.127 0.000 0.925 52 D CB 0.635 41.531 40.800 0.159 0.000 1.188 52 D HN 0.040 nan 8.370 nan 0.000 0.430 53 H N 0.676 119.792 119.070 0.075 0.000 2.431 53 H HA -0.157 4.403 4.556 0.006 0.000 0.297 53 H C -0.181 175.211 175.328 0.107 0.000 1.115 53 H CA 1.484 57.569 56.048 0.062 0.000 1.277 53 H CB 0.439 30.210 29.762 0.015 0.000 1.372 53 H HN 0.364 nan 8.280 nan 0.000 0.516 54 S N -2.234 113.613 115.700 0.246 0.000 2.552 54 S HA 0.319 4.792 4.470 0.004 0.000 0.272 54 S C 0.325 175.073 174.600 0.246 0.000 1.150 54 S CA -0.354 57.995 58.200 0.247 0.000 0.849 54 S CB 1.219 64.668 63.200 0.416 0.000 1.113 54 S HN 0.382 nan 8.310 nan 0.000 0.458 55 C N -0.765 118.679 119.300 0.240 0.000 4.111 55 C HA 0.591 5.054 4.460 0.004 0.000 0.443 55 C C -0.503 174.649 174.990 0.270 0.000 1.586 55 C CA -0.323 58.825 59.018 0.217 0.000 2.085 55 C CB -1.188 26.649 27.740 0.161 0.000 3.126 55 C HN 0.845 nan 8.230 nan 0.000 0.684 56 Y N 1.443 121.809 120.300 0.110 0.000 2.354 56 Y HA 0.781 5.333 4.550 0.005 0.000 0.330 56 Y C -1.014 174.889 175.900 0.006 0.000 1.011 56 Y CA -1.438 56.689 58.100 0.045 0.000 1.099 56 Y CB 1.138 39.645 38.460 0.079 0.000 1.179 56 Y HN 0.267 nan 8.280 nan 0.000 0.442 57 I N 7.656 127.954 120.570 -0.453 0.000 2.466 57 I HA 0.476 4.649 4.170 0.004 0.000 0.289 57 I C -0.739 175.046 176.117 -0.552 0.000 1.026 57 I CA -0.945 60.059 61.300 -0.493 0.000 1.078 57 I CB 1.718 39.310 38.000 -0.681 0.000 1.249 57 I HN 0.514 nan 8.210 nan 0.000 0.429 58 I N 3.169 123.543 120.570 -0.327 0.000 2.493 58 I HA 0.695 4.867 4.170 0.004 0.000 0.298 58 I C -0.513 175.513 176.117 -0.153 0.000 0.998 58 I CA -0.701 60.459 61.300 -0.233 0.000 1.137 58 I CB 1.830 39.811 38.000 -0.031 0.000 1.310 58 I HN 0.612 nan 8.210 nan 0.000 0.445 59 R N 4.123 124.542 120.500 -0.135 0.000 2.513 59 R HA 0.301 4.644 4.340 0.004 0.000 0.301 59 R C -0.802 175.475 176.300 -0.039 0.000 0.968 59 R CA -0.565 55.481 56.100 -0.089 0.000 0.872 59 R CB 1.795 32.023 30.300 -0.120 0.000 1.177 59 R HN 0.869 nan 8.270 nan 0.000 0.444 60 E N 3.082 123.276 120.200 -0.010 0.000 2.366 60 E HA 0.347 4.700 4.350 0.004 0.000 0.266 60 E C -1.307 175.291 176.600 -0.003 0.000 1.015 60 E CA 0.111 56.514 56.400 0.006 0.000 0.906 60 E CB 0.890 30.601 29.700 0.018 0.000 0.979 60 E HN 0.651 nan 8.360 nan 0.000 0.443 61 A N 3.726 126.544 122.820 -0.003 0.000 2.581 61 A HA 0.264 4.586 4.320 0.004 0.000 0.290 61 A C -0.622 176.960 177.584 -0.002 0.000 1.119 61 A CA -0.334 51.700 52.037 -0.004 0.000 0.670 61 A CB 0.968 19.961 19.000 -0.012 0.000 1.280 61 A HN 0.771 nan 8.150 nan 0.000 0.425 62 D N -0.658 119.741 120.400 -0.002 0.000 2.340 62 D HA 0.255 4.898 4.640 0.004 0.000 0.220 62 D C 0.198 176.496 176.300 -0.005 0.000 1.039 62 D CA 0.828 54.826 54.000 -0.003 0.000 0.866 62 D CB 0.230 41.029 40.800 -0.001 0.000 0.913 62 D HN 0.285 nan 8.370 nan 0.000 0.523 63 T N -0.081 114.470 114.554 -0.005 0.000 2.952 63 T HA 0.683 5.035 4.350 0.004 0.000 0.305 63 T C -0.501 174.195 174.700 -0.007 0.000 1.064 63 T CA -0.748 61.349 62.100 -0.005 0.000 1.008 63 T CB 1.908 70.777 68.868 0.000 0.000 1.078 63 T HN 0.200 nan 8.240 nan 0.000 0.459 64 A N 1.531 124.346 122.820 -0.007 0.000 2.272 64 A HA 1.000 5.323 4.320 0.004 0.000 0.275 64 A C 0.845 178.430 177.584 0.002 0.000 1.096 64 A CA 0.388 52.424 52.037 -0.002 0.000 0.822 64 A CB -0.001 18.997 19.000 -0.004 0.000 1.088 64 A HN 1.713 nan 8.150 nan 0.000 0.495 65 G N -1.438 107.367 108.800 0.008 0.000 2.334 65 G HA2 0.289 4.252 3.960 0.004 0.000 0.315 65 G HA3 0.289 4.252 3.960 0.004 0.000 0.315 65 G C -1.012 173.881 174.900 -0.012 0.000 1.284 65 G CA -0.256 44.850 45.100 0.009 0.000 0.985 65 G HN 1.464 nan 8.290 nan 0.000 0.504 66 I N 0.702 121.271 120.570 -0.001 0.000 2.354 66 I HA 0.419 4.591 4.170 0.004 0.000 0.292 66 I C 0.500 176.594 176.117 -0.037 0.000 0.989 66 I CA -1.023 60.256 61.300 -0.035 0.000 1.188 66 I CB 1.282 39.286 38.000 0.008 0.000 1.342 66 I HN 0.588 nan 8.210 nan 0.000 0.457 67 D N 7.094 127.396 120.400 -0.163 0.000 2.091 67 D HA 0.026 4.668 4.640 0.004 0.000 0.199 67 D C -0.278 176.055 176.300 0.054 0.000 0.980 67 D CA 1.885 55.813 54.000 -0.119 0.000 0.831 67 D CB 0.175 40.782 40.800 -0.322 0.000 0.987 67 D HN 0.439 nan 8.370 nan 0.000 0.460 68 F N -2.486 117.500 119.950 0.060 0.000 2.773 68 F HA 0.526 5.058 4.527 0.009 0.000 0.314 68 F C -1.699 174.220 175.800 0.199 0.000 1.160 68 F CA -1.760 56.308 58.000 0.114 0.000 0.920 68 F CB 1.035 40.081 39.000 0.077 0.000 1.323 68 F HN -0.245 nan 8.300 nan 0.000 0.457 69 F N 1.072 121.213 119.950 0.318 0.000 2.536 69 F HA 0.786 5.316 4.527 0.005 0.000 0.322 69 F C -0.100 175.767 175.800 0.112 0.000 1.144 69 F CA -0.624 57.458 58.000 0.137 0.000 0.924 69 F CB 1.729 40.713 39.000 -0.027 0.000 1.181 69 F HN 0.929 nan 8.300 nan 0.000 0.438 70 G N 4.489 113.105 108.800 -0.307 0.000 2.417 70 G HA2 0.599 4.562 3.960 0.004 0.000 0.334 70 G HA3 0.599 4.562 3.960 0.004 0.000 0.334 70 G C -1.936 172.542 174.900 -0.704 0.000 1.150 70 G CA -0.442 44.418 45.100 -0.400 0.000 0.923 70 G HN 0.467 nan 8.290 nan 0.000 0.485 71 F N -0.218 119.626 119.950 -0.176 0.000 2.532 71 F HA 0.514 5.042 4.527 0.002 0.000 0.321 71 F C 0.476 175.963 175.800 -0.522 0.000 1.089 71 F CA -0.830 57.044 58.000 -0.211 0.000 0.926 71 F CB 2.797 41.816 39.000 0.032 0.000 1.168 71 F HN 0.313 nan 8.300 nan 0.000 0.459 72 K N 2.555 122.707 120.400 -0.413 0.000 2.172 72 K HA 0.687 5.010 4.320 0.004 0.000 0.276 72 K C -0.962 175.466 176.600 -0.286 0.000 1.013 72 K CA -0.612 55.234 56.287 -0.735 0.000 0.913 72 K CB 1.225 33.396 32.500 -0.549 0.000 1.055 72 K HN 0.560 nan 8.250 nan 0.000 0.461 73 V N 2.117 121.881 119.914 -0.250 0.000 2.994 73 V HA 0.311 4.434 4.120 0.004 0.000 0.318 73 V C 1.099 177.145 176.094 -0.080 0.000 1.085 73 V CA -0.898 61.337 62.300 -0.108 0.000 0.998 73 V CB 1.382 33.169 31.823 -0.060 0.000 1.063 73 V HN 0.919 nan 8.190 nan 0.000 0.447 74 L N 1.386 122.581 121.223 -0.047 0.000 1.990 74 L HA 0.034 4.376 4.340 0.004 0.000 0.213 74 L C 0.733 177.593 176.870 -0.016 0.000 1.072 74 L CA 2.934 57.757 54.840 -0.028 0.000 0.755 74 L CB -0.599 41.449 42.059 -0.018 0.000 0.889 74 L HN 1.214 nan 8.230 nan 0.000 0.432 75 D N -5.225 115.169 120.400 -0.010 0.000 2.768 75 D HA 0.175 4.818 4.640 0.004 0.000 0.327 75 D C 0.360 176.666 176.300 0.009 0.000 1.302 75 D CA -0.608 53.394 54.000 0.003 0.000 0.897 75 D CB 0.461 41.264 40.800 0.006 0.000 1.420 75 D HN -0.180 nan 8.370 nan 0.000 0.494 76 K N -0.279 120.132 120.400 0.018 0.000 2.063 76 K HA -0.048 4.274 4.320 0.004 0.000 0.208 76 K C 1.976 178.585 176.600 0.015 0.000 1.048 76 K CA 1.652 57.952 56.287 0.022 0.000 0.928 76 K CB -0.394 32.120 32.500 0.024 0.000 0.713 76 K HN 0.437 nan 8.250 nan 0.000 0.442 77 A N 1.024 123.851 122.820 0.010 0.000 1.902 77 A HA -0.169 4.154 4.320 0.004 0.000 0.217 77 A C 2.232 179.818 177.584 0.003 0.000 1.181 77 A CA 2.080 54.120 52.037 0.006 0.000 0.623 77 A CB -1.013 17.989 19.000 0.005 0.000 0.818 77 A HN 0.266 nan 8.150 nan 0.000 0.443 78 T N 0.003 114.558 114.554 0.001 0.000 2.788 78 T HA -0.119 4.234 4.350 0.004 0.000 0.268 78 T C 1.800 176.499 174.700 -0.002 0.000 1.044 78 T CA 1.438 63.536 62.100 -0.004 0.000 1.139 78 T CB -0.322 68.541 68.868 -0.009 0.000 0.867 78 T HN 0.304 nan 8.240 nan 0.000 0.454 79 L N 1.481 122.708 121.223 0.007 0.000 2.046 79 L HA -0.041 4.301 4.340 0.004 0.000 0.208 79 L C 2.322 179.200 176.870 0.013 0.000 1.077 79 L CA 1.777 56.628 54.840 0.018 0.000 0.747 79 L CB -0.559 41.521 42.059 0.035 0.000 0.896 79 L HN 0.066 nan 8.230 nan 0.000 0.432 80 E N -0.105 120.101 120.200 0.010 0.000 2.072 80 E HA -0.259 4.094 4.350 0.004 0.000 0.191 80 E C 2.131 178.728 176.600 -0.005 0.000 0.985 80 E CA 1.214 57.618 56.400 0.006 0.000 0.801 80 E CB -0.259 29.445 29.700 0.007 0.000 0.750 80 E HN 0.561 nan 8.360 nan 0.000 0.452 81 K N 0.584 120.979 120.400 -0.008 0.000 2.026 81 K HA -0.149 4.174 4.320 0.004 0.000 0.208 81 K C 2.088 178.670 176.600 -0.030 0.000 1.048 81 K CA 0.831 57.109 56.287 -0.015 0.000 0.929 81 K CB -0.034 32.459 32.500 -0.013 0.000 0.713 81 K HN -0.046 nan 8.250 nan 0.000 0.439 82 L N 2.125 123.327 121.223 -0.035 0.000 2.079 82 L HA -0.193 4.149 4.340 0.004 0.000 0.210 82 L C 2.193 179.009 176.870 -0.090 0.000 1.081 82 L CA 1.800 56.601 54.840 -0.066 0.000 0.752 82 L CB -1.088 40.940 42.059 -0.051 0.000 0.896 82 L HN 0.371 nan 8.230 nan 0.000 0.433 83 D N -0.419 119.950 120.400 -0.052 0.000 2.087 83 D HA -0.184 4.459 4.640 0.004 0.000 0.192 83 D C 2.147 178.412 176.300 -0.058 0.000 0.993 83 D CA 1.590 55.560 54.000 -0.050 0.000 0.828 83 D CB 0.112 40.907 40.800 -0.009 0.000 0.968 83 D HN 0.231 nan 8.370 nan 0.000 0.448 84 A N 0.474 123.272 122.820 -0.038 0.000 1.940 84 A HA -0.189 4.133 4.320 0.004 0.000 0.219 84 A C 1.956 179.518 177.584 -0.037 0.000 1.176 84 A CA 2.017 54.036 52.037 -0.030 0.000 0.631 84 A CB -0.552 18.437 19.000 -0.018 0.000 0.814 84 A HN 0.213 nan 8.150 nan 0.000 0.446 85 D N -0.020 120.348 120.400 -0.053 0.000 2.144 85 D HA -0.082 4.560 4.640 0.004 0.000 0.200 85 D C 1.945 178.201 176.300 -0.073 0.000 0.978 85 D CA 0.910 54.878 54.000 -0.053 0.000 0.833 85 D CB -0.331 40.427 40.800 -0.070 0.000 0.961 85 D HN 0.459 nan 8.370 nan 0.000 0.470 86 L N 0.556 121.685 121.223 -0.157 0.000 2.046 86 L HA -0.200 4.142 4.340 0.004 0.000 0.208 86 L C 2.542 179.357 176.870 -0.091 0.000 1.077 86 L CA 1.191 55.886 54.840 -0.241 0.000 0.747 86 L CB -0.330 41.452 42.059 -0.462 0.000 0.896 86 L HN 0.022 nan 8.230 nan 0.000 0.432 87 Q N -0.402 119.359 119.800 -0.065 0.000 2.046 87 Q HA -0.152 4.190 4.340 0.004 0.000 0.200 87 Q C 2.474 178.473 176.000 -0.002 0.000 0.975 87 Q CA 1.411 57.200 55.803 -0.025 0.000 0.836 87 Q CB -0.291 28.434 28.738 -0.022 0.000 0.896 87 Q HN 0.545 nan 8.270 nan 0.000 0.428 88 A N 0.409 123.231 122.820 0.003 0.000 1.986 88 A HA -0.235 4.087 4.320 0.004 0.000 0.220 88 A C 1.852 179.449 177.584 0.022 0.000 1.171 88 A CA 1.378 53.420 52.037 0.008 0.000 0.640 88 A CB -0.814 18.194 19.000 0.012 0.000 0.811 88 A HN 0.512 nan 8.150 nan 0.000 0.451 89 Y N -0.294 119.959 120.300 -0.078 0.000 2.439 89 Y HA 0.196 4.747 4.550 0.002 0.000 0.292 89 Y C 1.653 177.514 175.900 -0.064 0.000 1.130 89 Y CA 1.215 59.269 58.100 -0.077 0.000 1.254 89 Y CB 0.012 38.405 38.460 -0.112 0.000 1.000 89 Y HN 0.488 nan 8.280 nan 0.000 0.554 90 G N -0.327 108.456 108.800 -0.028 0.000 2.175 90 G HA2 -0.188 3.774 3.960 0.004 0.000 0.182 90 G HA3 -0.188 3.774 3.960 0.004 0.000 0.182 90 G C -0.303 174.604 174.900 0.012 0.000 1.003 90 G CA -0.022 45.039 45.100 -0.064 0.000 0.666 90 G HN 0.217 nan 8.290 nan 0.000 0.506 91 L N 2.142 123.399 121.223 0.056 0.000 2.325 91 L HA 0.616 4.958 4.340 0.004 0.000 0.279 91 L C 0.940 177.826 176.870 0.027 0.000 1.054 91 L CA -0.430 54.441 54.840 0.051 0.000 0.804 91 L CB 1.678 43.738 42.059 0.003 0.000 1.200 91 L HN 0.280 nan 8.230 nan 0.000 0.436 92 T N -1.366 113.222 114.554 0.058 0.000 2.743 92 T HA 0.368 4.720 4.350 0.004 0.000 0.293 92 T C 0.091 174.842 174.700 0.086 0.000 0.945 92 T CA -0.676 61.457 62.100 0.054 0.000 1.030 92 T CB 0.898 69.797 68.868 0.052 0.000 0.912 92 T HN 0.459 nan 8.240 nan 0.000 0.483 93 T N 3.146 117.737 114.554 0.062 0.000 2.928 93 T HA 0.598 4.951 4.350 0.004 0.000 0.284 93 T C 0.056 174.802 174.700 0.077 0.000 1.008 93 T CA -0.520 61.635 62.100 0.091 0.000 1.057 93 T CB 1.390 70.287 68.868 0.049 0.000 1.018 93 T HN 0.742 nan 8.240 nan 0.000 0.493 94 T N 2.031 116.638 114.554 0.089 0.000 2.893 94 T HA 0.551 4.903 4.350 0.004 0.000 0.293 94 T C -0.694 174.034 174.700 0.048 0.000 1.027 94 T CA -0.759 61.374 62.100 0.055 0.000 0.988 94 T CB 1.630 70.525 68.868 0.045 0.000 1.043 94 T HN 0.321 nan 8.240 nan 0.000 0.461 95 R N 2.689 123.207 120.500 0.031 0.000 2.246 95 R HA 0.569 4.911 4.340 0.004 0.000 0.332 95 R C -1.256 175.050 176.300 0.009 0.000 0.974 95 R CA -0.732 55.384 56.100 0.026 0.000 0.837 95 R CB -0.380 29.936 30.300 0.026 0.000 1.145 95 R HN 0.443 nan 8.270 nan 0.000 0.467 96 I N 7.589 128.158 120.570 -0.002 0.000 2.395 96 I HA 0.306 4.479 4.170 0.004 0.000 0.289 96 I C -1.759 174.353 176.117 -0.009 0.000 1.023 96 I CA -2.201 59.086 61.300 -0.022 0.000 1.350 96 I CB 1.115 39.077 38.000 -0.064 0.000 1.409 96 I HN 0.569 nan 8.210 nan 0.000 0.507 97 P HA 0.154 nan 4.420 nan 0.000 0.271 97 P C -0.690 176.604 177.300 -0.010 0.000 1.218 97 P CA -0.445 62.652 63.100 -0.005 0.000 0.780 97 P CB 0.746 32.443 31.700 -0.005 0.000 0.901 98 A N 1.903 124.719 122.820 -0.006 0.000 2.483 98 A HA 0.418 4.740 4.320 0.004 0.000 0.238 98 A C 1.545 179.113 177.584 -0.026 0.000 1.070 98 A CA 0.864 52.893 52.037 -0.014 0.000 0.770 98 A CB -1.379 17.617 19.000 -0.007 0.000 1.008 98 A HN 0.884 nan 8.150 nan 0.000 0.497 99 G N 0.211 108.985 108.800 -0.043 0.000 2.299 99 G HA2 -0.302 3.661 3.960 0.004 0.000 0.237 99 G HA3 -0.302 3.661 3.960 0.004 0.000 0.237 99 G C 1.133 176.009 174.900 -0.040 0.000 1.027 99 G CA 0.862 45.930 45.100 -0.053 0.000 0.619 99 G HN 0.855 nan 8.290 nan 0.000 0.513 100 E N 0.323 120.508 120.200 -0.025 0.000 2.171 100 E HA -0.039 4.313 4.350 0.004 0.000 0.197 100 E C 1.137 177.745 176.600 0.013 0.000 0.997 100 E CA 0.981 57.375 56.400 -0.010 0.000 0.810 100 E CB -0.071 29.619 29.700 -0.016 0.000 0.738 100 E HN 0.604 nan 8.360 nan 0.000 0.467 101 M N 1.032 120.635 119.600 0.005 0.000 2.243 101 M HA 0.250 4.732 4.480 0.004 0.000 0.324 101 M C -0.574 175.705 176.300 -0.035 0.000 1.031 101 M CA -0.645 54.703 55.300 0.079 0.000 0.949 101 M CB 1.741 34.371 32.600 0.050 0.000 1.615 101 M HN -0.130 nan 8.290 nan 0.000 0.430 102 L N 4.888 126.011 121.223 -0.166 0.000 2.628 102 L HA -0.124 4.219 4.340 0.004 0.000 0.292 102 L C 0.808 177.370 176.870 -0.514 0.000 1.250 102 L CA 0.279 54.829 54.840 -0.483 0.000 0.892 102 L CB -0.026 41.461 42.059 -0.954 0.000 1.138 102 L HN 0.771 nan 8.230 nan 0.000 0.502 103 E N 0.411 120.337 120.200 -0.456 0.000 2.494 103 E HA -0.205 4.147 4.350 0.004 0.000 0.249 103 E C -0.235 176.232 176.600 -0.221 0.000 1.184 103 E CA 1.051 57.218 56.400 -0.389 0.000 0.727 103 E CB -1.687 27.591 29.700 -0.703 0.000 1.281 103 E HN 0.734 nan 8.360 nan 0.000 0.405 104 T N -0.619 113.840 114.554 -0.160 0.000 2.886 104 T HA 0.583 4.935 4.350 0.004 0.000 0.292 104 T C 0.657 175.319 174.700 -0.064 0.000 1.012 104 T CA -0.193 61.837 62.100 -0.115 0.000 0.982 104 T CB 2.174 70.954 68.868 -0.148 0.000 1.018 104 T HN 0.217 nan 8.240 nan 0.000 0.451 105 G N 1.107 109.901 108.800 -0.010 0.000 2.553 105 G HA2 0.463 4.425 3.960 0.004 0.000 0.278 105 G HA3 0.463 4.425 3.960 0.004 0.000 0.278 105 G C -0.028 174.890 174.900 0.030 0.000 1.349 105 G CA -0.729 44.388 45.100 0.027 0.000 1.037 105 G HN 0.867 nan 8.290 nan 0.000 0.508 106 E N -0.935 119.291 120.200 0.043 0.000 2.418 106 E HA 0.332 4.685 4.350 0.004 0.000 0.261 106 E C -0.493 176.156 176.600 0.082 0.000 1.070 106 E CA 0.101 56.526 56.400 0.041 0.000 0.931 106 E CB 0.655 30.377 29.700 0.036 0.000 0.954 106 E HN 0.384 nan 8.360 nan 0.000 0.439 107 R N 1.142 121.680 120.500 0.064 0.000 2.744 107 R HA 0.436 4.778 4.340 0.004 0.000 0.279 107 R C -1.282 175.067 176.300 0.082 0.000 0.977 107 R CA -1.025 55.137 56.100 0.103 0.000 0.906 107 R CB 2.304 32.647 30.300 0.072 0.000 1.197 107 R HN 0.342 nan 8.270 nan 0.000 0.463 108 V N 2.920 122.908 119.914 0.124 0.000 2.348 108 V HA 0.345 4.467 4.120 0.004 0.000 0.270 108 V C 0.131 176.343 176.094 0.196 0.000 1.037 108 V CA -0.411 61.974 62.300 0.141 0.000 0.872 108 V CB 0.919 32.831 31.823 0.147 0.000 1.002 108 V HN 0.572 nan 8.190 nan 0.000 0.464 109 R N 5.277 125.865 120.500 0.147 0.000 2.604 109 R HA 0.785 5.128 4.340 0.004 0.000 0.287 109 R C -1.327 175.118 176.300 0.243 0.000 0.970 109 R CA -0.432 55.727 56.100 0.100 0.000 0.946 109 R CB 1.639 31.914 30.300 -0.042 0.000 1.127 109 R HN 0.640 nan 8.270 nan 0.000 0.473 110 F N -0.706 119.272 119.950 0.046 0.000 2.693 110 F HA 0.418 4.946 4.527 0.001 0.000 0.309 110 F C -1.387 174.461 175.800 0.081 0.000 1.129 110 F CA -1.154 56.874 58.000 0.047 0.000 0.948 110 F CB 1.389 40.403 39.000 0.023 0.000 1.315 110 F HN 0.455 nan 8.300 nan 0.000 0.447 111 E N 2.713 123.032 120.200 0.197 0.000 2.175 111 E HA 0.534 4.887 4.350 0.004 0.000 0.278 111 E C -1.209 175.518 176.600 0.211 0.000 0.969 111 E CA -0.725 55.750 56.400 0.126 0.000 0.796 111 E CB 1.385 31.150 29.700 0.108 0.000 1.104 111 E HN 0.750 nan 8.360 nan 0.000 0.395 112 L N 5.308 126.641 121.223 0.182 0.000 2.456 112 L HA 0.241 4.583 4.340 0.004 0.000 0.257 112 L C -1.624 175.333 176.870 0.145 0.000 1.162 112 L CA -1.837 53.126 54.840 0.205 0.000 0.808 112 L CB 0.567 42.765 42.059 0.232 0.000 1.136 112 L HN 0.545 nan 8.230 nan 0.000 0.466 113 P HA -0.121 nan 4.420 nan 0.000 0.222 113 P C 1.177 178.521 177.300 0.074 0.000 1.147 113 P CA 0.854 64.001 63.100 0.080 0.000 0.790 113 P CB 0.182 31.919 31.700 0.063 0.000 0.780 114 S N -2.189 113.578 115.700 0.112 0.000 2.607 114 S HA 0.228 4.700 4.470 0.004 0.000 0.224 114 S C 1.737 176.336 174.600 -0.001 0.000 0.969 114 S CA 0.553 58.844 58.200 0.152 0.000 0.927 114 S CB -1.136 62.282 63.200 0.363 0.000 0.772 114 S HN 0.279 nan 8.310 nan 0.000 0.533 115 G N 0.627 109.425 108.800 -0.003 0.000 2.217 115 G HA2 -0.241 3.722 3.960 0.004 0.000 0.246 115 G HA3 -0.241 3.722 3.960 0.004 0.000 0.246 115 G C -0.128 174.694 174.900 -0.129 0.000 0.990 115 G CA 0.158 45.201 45.100 -0.095 0.000 0.627 115 G HN 0.724 nan 8.290 nan 0.000 0.522 116 H N -0.040 119.122 119.070 0.152 0.000 2.582 116 H HA 0.627 5.185 4.556 0.003 0.000 0.345 116 H C 0.731 176.125 175.328 0.111 0.000 1.104 116 H CA -0.301 55.840 56.048 0.154 0.000 1.390 116 H CB 0.941 30.834 29.762 0.219 0.000 1.461 116 H HN 0.216 nan 8.280 nan 0.000 0.551 117 L N 4.012 125.370 121.223 0.225 0.000 2.265 117 L HA 0.242 4.584 4.340 0.004 0.000 0.288 117 L C -0.467 176.458 176.870 0.092 0.000 1.058 117 L CA -0.416 54.492 54.840 0.113 0.000 0.809 117 L CB 0.468 42.628 42.059 0.168 0.000 1.179 117 L HN 0.440 nan 8.230 nan 0.000 0.429 118 I N 3.107 123.533 120.570 -0.240 0.000 2.441 118 I HA 0.412 4.584 4.170 0.004 0.000 0.295 118 I C 0.085 176.034 176.117 -0.281 0.000 0.994 118 I CA -0.497 60.663 61.300 -0.234 0.000 1.144 118 I CB 1.874 39.596 38.000 -0.464 0.000 1.314 118 I HN 0.639 nan 8.210 nan 0.000 0.445 119 E N 4.565 124.789 120.200 0.040 0.000 2.244 119 E HA 0.670 5.022 4.350 0.004 0.000 0.266 119 E C -1.476 175.265 176.600 0.235 0.000 0.914 119 E CA -0.949 55.509 56.400 0.097 0.000 0.794 119 E CB 2.941 32.688 29.700 0.079 0.000 1.210 119 E HN 0.146 nan 8.360 nan 0.000 0.414 120 L N 2.373 123.747 121.223 0.252 0.000 2.410 120 L HA 0.462 4.804 4.340 0.004 0.000 0.270 120 L C -1.292 175.718 176.870 0.233 0.000 0.983 120 L CA -0.826 54.146 54.840 0.220 0.000 0.822 120 L CB 1.075 43.258 42.059 0.207 0.000 1.285 120 L HN 0.518 nan 8.230 nan 0.000 0.409 121 Y N 0.672 121.003 120.300 0.052 0.000 2.571 121 Y HA 0.787 5.338 4.550 0.002 0.000 0.341 121 Y C -0.089 175.834 175.900 0.038 0.000 1.076 121 Y CA -0.828 57.297 58.100 0.041 0.000 1.029 121 Y CB 1.437 39.921 38.460 0.040 0.000 1.308 121 Y HN 0.448 nan 8.280 nan 0.000 0.461 122 A N 0.844 123.750 122.820 0.142 0.000 2.167 122 A HA 0.338 4.661 4.320 0.004 0.000 0.208 122 A C 0.021 177.686 177.584 0.134 0.000 1.198 122 A CA 0.173 52.241 52.037 0.051 0.000 0.863 122 A CB -0.013 19.015 19.000 0.047 0.000 0.904 122 A HN 0.756 nan 8.150 nan 0.000 0.484 123 E N -0.343 120.018 120.200 0.268 0.000 2.248 123 E HA 0.592 4.944 4.350 0.004 0.000 0.267 123 E C -1.179 175.578 176.600 0.262 0.000 0.877 123 E CA -0.685 55.847 56.400 0.221 0.000 0.759 123 E CB 2.153 31.924 29.700 0.117 0.000 1.182 123 E HN 0.219 nan 8.360 nan 0.000 0.418 124 K N 1.630 122.152 120.400 0.203 0.000 2.575 124 K HA 0.167 4.490 4.320 0.004 0.000 0.255 124 K C -1.281 175.387 176.600 0.114 0.000 0.953 124 K CA -0.402 55.970 56.287 0.141 0.000 0.840 124 K CB 1.683 34.319 32.500 0.227 0.000 1.303 124 K HN 0.500 nan 8.250 nan 0.000 0.438 125 T N 2.248 116.837 114.554 0.058 0.000 2.866 125 T HA -0.080 4.273 4.350 0.004 0.000 0.293 125 T C 0.347 175.110 174.700 0.104 0.000 1.005 125 T CA -0.013 62.123 62.100 0.059 0.000 1.162 125 T CB -0.076 68.803 68.868 0.017 0.000 0.968 125 T HN 0.587 nan 8.240 nan 0.000 0.530 126 C N 5.706 125.056 119.300 0.083 0.000 2.464 126 C HA 0.425 4.888 4.460 0.004 0.000 0.370 126 C C 1.723 176.758 174.990 0.076 0.000 1.267 126 C CA -0.373 58.694 59.018 0.081 0.000 1.781 126 C CB -1.606 26.171 27.740 0.061 0.000 2.431 126 C HN 0.866 nan 8.230 nan 0.000 0.556 127 V N 4.677 124.641 119.914 0.083 0.000 3.644 127 V HA 0.577 4.700 4.120 0.004 0.000 0.267 127 V C 1.111 177.237 176.094 0.053 0.000 1.277 127 V CA 0.864 63.205 62.300 0.068 0.000 1.096 127 V CB -1.196 30.665 31.823 0.064 0.000 0.828 127 V HN 1.933 nan 8.190 nan 0.000 0.446 128 G N 2.259 111.092 108.800 0.054 0.000 2.756 128 G HA2 -0.233 3.730 3.960 0.004 0.000 0.678 128 G HA3 -0.233 3.730 3.960 0.004 0.000 0.678 128 G C -0.121 174.818 174.900 0.065 0.000 1.349 128 G CA -0.041 45.091 45.100 0.054 0.000 0.847 128 G HN 1.193 nan 8.290 nan 0.000 0.548 129 N N -0.016 118.733 118.700 0.081 0.000 2.380 129 N HA 0.418 5.160 4.740 0.004 0.000 0.255 129 N C 1.468 177.090 175.510 0.186 0.000 1.158 129 N CA 0.399 53.527 53.050 0.130 0.000 0.878 129 N CB 0.706 39.258 38.487 0.108 0.000 1.138 129 N HN 2.255 nan 8.380 nan 0.000 0.509 130 G N 0.710 109.585 108.800 0.126 0.000 2.196 130 G HA2 -0.303 3.659 3.960 0.004 0.000 0.268 130 G HA3 -0.303 3.659 3.960 0.004 0.000 0.268 130 G C -0.039 174.920 174.900 0.099 0.000 0.975 130 G CA 0.575 45.740 45.100 0.108 0.000 0.648 130 G HN 0.490 nan 8.290 nan 0.000 0.538 131 I N 1.297 121.934 120.570 0.112 0.000 2.474 131 I HA 0.423 4.595 4.170 0.004 0.000 0.294 131 I C 1.092 177.246 176.117 0.061 0.000 1.005 131 I CA -0.537 60.816 61.300 0.089 0.000 1.113 131 I CB 1.983 40.062 38.000 0.132 0.000 1.289 131 I HN 0.281 nan 8.210 nan 0.000 0.436 132 S N 3.552 119.275 115.700 0.038 0.000 2.569 132 S HA 0.040 4.513 4.470 0.004 0.000 0.274 132 S C 0.594 175.214 174.600 0.032 0.000 1.353 132 S CA -0.119 58.098 58.200 0.028 0.000 1.023 132 S CB 0.709 63.918 63.200 0.015 0.000 0.876 132 S HN 0.711 nan 8.310 nan 0.000 0.540 133 E N -0.164 120.053 120.200 0.027 0.000 2.447 133 E HA 0.147 4.500 4.350 0.004 0.000 0.195 133 E C 0.065 176.678 176.600 0.022 0.000 1.028 133 E CA 0.121 56.538 56.400 0.027 0.000 0.876 133 E CB 0.618 30.334 29.700 0.026 0.000 0.885 133 E HN 0.436 nan 8.360 nan 0.000 0.500 134 V N 2.143 122.067 119.914 0.017 0.000 2.417 134 V HA 0.165 4.288 4.120 0.004 0.000 0.291 134 V C -0.865 175.234 176.094 0.009 0.000 1.024 134 V CA -0.702 61.605 62.300 0.013 0.000 0.861 134 V CB 1.047 32.876 31.823 0.009 0.000 0.985 134 V HN 0.275 nan 8.190 nan 0.000 0.436 135 N N 4.567 123.273 118.700 0.009 0.000 2.705 135 N HA -0.112 4.631 4.740 0.004 0.000 0.255 135 N C -2.266 173.245 175.510 0.002 0.000 1.008 135 N CA 0.989 54.041 53.050 0.004 0.000 0.742 135 N CB -1.146 37.340 38.487 -0.002 0.000 0.906 135 N HN 0.733 nan 8.380 nan 0.000 0.541 136 P HA 0.262 nan 4.420 nan 0.000 0.271 136 P C 0.016 177.321 177.300 0.008 0.000 1.216 136 P CA -0.124 62.987 63.100 0.019 0.000 0.771 136 P CB 0.845 32.568 31.700 0.040 0.000 0.864 137 A N 5.963 128.774 122.820 -0.015 0.000 2.346 137 A HA 0.333 4.656 4.320 0.004 0.000 0.252 137 A C -0.853 176.730 177.584 -0.002 0.000 1.089 137 A CA -0.975 51.021 52.037 -0.068 0.000 0.797 137 A CB -0.771 18.131 19.000 -0.164 0.000 1.047 137 A HN 0.490 nan 8.150 nan 0.000 0.494 138 P HA 0.042 nan 4.420 nan 0.000 0.227 138 P C -0.149 177.394 177.300 0.406 0.000 1.161 138 P CA 1.075 64.285 63.100 0.184 0.000 0.788 138 P CB 0.083 31.920 31.700 0.228 0.000 0.822 139 W N -0.108 121.258 121.300 0.110 0.000 2.929 139 W HA 0.355 5.017 4.660 0.004 0.000 0.363 139 W C -1.670 174.801 176.519 -0.079 0.000 1.168 139 W CA -0.694 56.665 57.345 0.023 0.000 1.163 139 W CB -0.251 29.149 29.460 -0.100 0.000 1.455 139 W HN -0.117 nan 8.180 nan 0.000 0.568 140 N N -0.555 118.196 118.700 0.085 0.000 3.278 140 N HA 0.521 5.263 4.740 0.004 0.000 0.307 140 N C 0.649 176.219 175.510 0.100 0.000 1.551 140 N CA 0.019 53.053 53.050 -0.027 0.000 0.794 140 N CB 0.512 38.971 38.487 -0.046 0.000 1.770 140 N HN 0.569 nan 8.380 nan 0.000 0.612 141 A N -0.174 122.668 122.820 0.038 0.000 1.997 141 A HA -0.267 4.056 4.320 0.004 0.000 0.221 141 A C 1.826 179.386 177.584 -0.039 0.000 1.172 141 A CA 1.993 54.054 52.037 0.039 0.000 0.645 141 A CB -1.086 17.925 19.000 0.018 0.000 0.813 141 A HN 0.720 nan 8.150 nan 0.000 0.454 142 Q N -1.278 118.453 119.800 -0.115 0.000 2.170 142 Q HA -0.182 4.161 4.340 0.004 0.000 0.203 142 Q C 2.273 178.039 176.000 -0.390 0.000 0.976 142 Q CA 1.328 57.030 55.803 -0.169 0.000 0.858 142 Q CB -0.215 28.466 28.738 -0.094 0.000 0.907 142 Q HN 0.735 nan 8.270 nan 0.000 0.433 143 R N 1.108 121.173 120.500 -0.725 0.000 2.200 143 R HA -0.153 4.189 4.340 0.004 0.000 0.234 143 R C 0.584 176.612 176.300 -0.454 0.000 1.127 143 R CA 1.151 56.665 56.100 -0.976 0.000 0.989 143 R CB 0.210 29.921 30.300 -0.982 0.000 0.869 143 R HN 0.227 nan 8.270 nan 0.000 0.459 144 E N -1.149 118.890 120.200 -0.268 0.000 2.558 144 E HA 0.002 4.354 4.350 0.004 0.000 0.205 144 E C -0.998 175.544 176.600 -0.096 0.000 1.006 144 E CA -0.168 56.125 56.400 -0.178 0.000 0.961 144 E CB 0.619 30.230 29.700 -0.150 0.000 1.044 144 E HN 0.265 nan 8.360 nan 0.000 0.465 145 H N 0.238 119.218 119.070 -0.151 0.000 2.787 145 H HA 0.406 4.964 4.556 0.004 0.000 0.275 145 H C 0.572 175.832 175.328 -0.114 0.000 1.183 145 H CA 0.676 56.662 56.048 -0.105 0.000 1.290 145 H CB -0.060 29.657 29.762 -0.076 0.000 1.438 145 H HN 0.283 nan 8.280 nan 0.000 0.487 146 G N 3.472 112.069 108.800 -0.339 0.000 2.693 146 G HA2 -0.304 3.659 3.960 0.004 0.000 0.226 146 G HA3 -0.304 3.659 3.960 0.004 0.000 0.226 146 G C 1.063 175.852 174.900 -0.184 0.000 1.354 146 G CA -0.095 44.838 45.100 -0.278 0.000 0.873 146 G HN 0.628 nan 8.290 nan 0.000 0.562 147 I N 1.262 121.720 120.570 -0.186 0.000 2.208 147 I HA 0.041 4.213 4.170 0.004 0.000 0.245 147 I C 2.317 178.391 176.117 -0.073 0.000 1.097 147 I CA 2.007 63.229 61.300 -0.130 0.000 1.363 147 I CB -0.674 37.248 38.000 -0.129 0.000 1.051 147 I HN 2.220 nan 8.210 nan 0.000 0.413 148 A N 0.441 123.230 122.820 -0.051 0.000 2.475 148 A HA -0.124 4.199 4.320 0.004 0.000 0.295 148 A C -1.932 175.794 177.584 0.237 0.000 1.457 148 A CA -0.148 51.940 52.037 0.086 0.000 0.734 148 A CB -2.162 16.840 19.000 0.004 0.000 1.118 148 A HN 0.308 nan 8.150 nan 0.000 0.400 149 P HA 0.260 nan 4.420 nan 0.000 0.270 149 P C 1.153 178.540 177.300 0.145 0.000 1.223 149 P CA -0.189 63.004 63.100 0.156 0.000 0.785 149 P CB 0.691 32.477 31.700 0.143 0.000 0.923 150 I N -0.248 120.338 120.570 0.028 0.000 2.400 150 I HA -0.114 4.059 4.170 0.004 0.000 0.248 150 I C 1.180 177.187 176.117 -0.183 0.000 1.109 150 I CA 1.369 62.545 61.300 -0.208 0.000 1.425 150 I CB -0.051 37.855 38.000 -0.156 0.000 1.094 150 I HN 0.512 nan 8.210 nan 0.000 0.425 151 Q N 0.034 119.812 119.800 -0.036 0.000 2.578 151 Q HA 0.361 4.703 4.340 0.004 0.000 0.284 151 Q C -1.199 174.798 176.000 -0.004 0.000 0.960 151 Q CA -0.936 54.854 55.803 -0.020 0.000 0.809 151 Q CB 1.858 30.559 28.738 -0.062 0.000 1.462 151 Q HN -0.019 nan 8.270 nan 0.000 0.392 152 L N 2.015 123.195 121.223 -0.070 0.000 2.456 152 L HA 0.206 4.548 4.340 0.004 0.000 0.277 152 L C 0.062 176.835 176.870 -0.161 0.000 1.124 152 L CA 0.943 55.609 54.840 -0.290 0.000 0.880 152 L CB 0.565 42.504 42.059 -0.199 0.000 1.192 152 L HN 0.931 nan 8.230 nan 0.000 0.463 153 D N 2.713 123.008 120.400 -0.174 0.000 2.216 153 D HA 0.026 4.668 4.640 0.004 0.000 0.208 153 D C 0.331 176.667 176.300 0.061 0.000 0.960 153 D CA 1.531 55.539 54.000 0.013 0.000 0.861 153 D CB 0.277 41.229 40.800 0.254 0.000 0.985 153 D HN 0.841 nan 8.370 nan 0.000 0.493 154 H N -2.922 116.115 119.070 -0.055 0.000 2.896 154 H HA 0.278 4.837 4.556 0.004 0.000 0.252 154 H C -1.239 173.946 175.328 -0.238 0.000 1.497 154 H CA -0.539 55.467 56.048 -0.070 0.000 1.164 154 H CB 0.071 29.662 29.762 -0.285 0.000 1.847 154 H HN 0.217 nan 8.280 nan 0.000 0.648 155 C N 0.575 119.676 119.300 -0.332 0.000 3.285 155 C HA 0.782 5.244 4.460 0.004 0.000 0.325 155 C C -1.177 173.448 174.990 -0.609 0.000 1.304 155 C CA -0.931 57.702 59.018 -0.642 0.000 1.319 155 C CB 1.173 28.276 27.740 -1.060 0.000 1.640 155 C HN 0.906 nan 8.230 nan 0.000 0.477 156 L N 2.123 122.891 121.223 -0.758 0.000 2.356 156 L HA 0.808 5.150 4.340 0.004 0.000 0.277 156 L C -1.536 174.995 176.870 -0.564 0.000 0.996 156 L CA -0.524 53.925 54.840 -0.652 0.000 0.822 156 L CB 1.373 43.142 42.059 -0.483 0.000 1.256 156 L HN 0.742 nan 8.230 nan 0.000 0.413 157 L N 5.000 125.788 121.223 -0.725 0.000 2.334 157 L HA 0.467 4.809 4.340 0.004 0.000 0.276 157 L C -0.974 175.868 176.870 -0.047 0.000 1.014 157 L CA -0.318 54.178 54.840 -0.573 0.000 0.815 157 L CB 1.426 42.731 42.059 -1.258 0.000 1.268 157 L HN 0.376 nan 8.230 nan 0.000 0.428 158 Y N 1.295 121.588 120.300 -0.011 0.000 2.342 158 Y HA 0.710 5.262 4.550 0.004 0.000 0.338 158 Y C 0.659 176.818 175.900 0.431 0.000 0.965 158 Y CA -0.853 57.329 58.100 0.136 0.000 1.159 158 Y CB 1.678 40.088 38.460 -0.082 0.000 1.157 158 Y HN 0.600 nan 8.280 nan 0.000 0.486 159 G N 4.354 113.447 108.800 0.490 0.000 2.692 159 G HA2 0.368 4.330 3.960 0.004 0.000 0.291 159 G HA3 0.368 4.330 3.960 0.004 0.000 0.291 159 G C -2.581 172.464 174.900 0.241 0.000 1.423 159 G CA -1.394 43.960 45.100 0.424 0.000 0.843 159 G HN 0.216 nan 8.290 nan 0.000 0.486 160 P HA -0.037 nan 4.420 nan 0.000 0.218 160 P C 0.242 177.572 177.300 0.050 0.000 1.152 160 P CA 0.741 63.887 63.100 0.077 0.000 0.826 160 P CB 0.482 32.210 31.700 0.046 0.000 0.790 161 N N 0.369 119.098 118.700 0.048 0.000 2.908 161 N HA 0.131 4.874 4.740 0.004 0.000 0.316 161 N C 1.143 176.644 175.510 -0.016 0.000 1.619 161 N CA -0.370 52.691 53.050 0.019 0.000 1.045 161 N CB 0.431 38.932 38.487 0.023 0.000 1.357 161 N HN -0.030 nan 8.380 nan 0.000 0.501 162 I N 0.799 121.354 120.570 -0.025 0.000 2.194 162 I HA -0.282 3.891 4.170 0.004 0.000 0.246 162 I C 2.508 178.569 176.117 -0.093 0.000 1.093 162 I CA 0.964 62.209 61.300 -0.091 0.000 1.355 162 I CB -1.402 36.564 38.000 -0.056 0.000 1.046 162 I HN 0.202 nan 8.210 nan 0.000 0.413 163 A N 1.580 124.376 122.820 -0.041 0.000 1.884 163 A HA -0.234 4.089 4.320 0.004 0.000 0.219 163 A C 2.173 179.749 177.584 -0.012 0.000 1.197 163 A CA 2.230 54.255 52.037 -0.021 0.000 0.637 163 A CB -0.737 18.262 19.000 -0.003 0.000 0.827 163 A HN 0.646 nan 8.150 nan 0.000 0.450 164 E N -0.123 120.076 120.200 -0.001 0.000 2.274 164 E HA -0.064 4.288 4.350 0.004 0.000 0.194 164 E C 1.894 178.499 176.600 0.008 0.000 0.996 164 E CA 1.227 57.647 56.400 0.033 0.000 0.840 164 E CB -0.725 29.008 29.700 0.054 0.000 0.772 164 E HN 0.367 nan 8.360 nan 0.000 0.491 165 V N 1.754 121.625 119.914 -0.072 0.000 2.427 165 V HA -0.271 3.852 4.120 0.004 0.000 0.248 165 V C 2.714 178.749 176.094 -0.100 0.000 1.051 165 V CA 2.113 64.320 62.300 -0.155 0.000 1.048 165 V CB -0.593 30.941 31.823 -0.482 0.000 0.666 165 V HN 0.278 nan 8.190 nan 0.000 0.456 166 Q N -0.199 119.532 119.800 -0.114 0.000 2.050 166 Q HA -0.233 4.110 4.340 0.004 0.000 0.202 166 Q C 2.372 178.378 176.000 0.010 0.000 0.980 166 Q CA 1.603 57.372 55.803 -0.056 0.000 0.840 166 Q CB -0.019 28.698 28.738 -0.036 0.000 0.898 166 Q HN 0.448 nan 8.270 nan 0.000 0.424 167 K N 0.447 120.852 120.400 0.009 0.000 2.020 167 K HA -0.174 4.148 4.320 0.004 0.000 0.212 167 K C 2.123 178.638 176.600 -0.142 0.000 1.050 167 K CA 1.482 57.776 56.287 0.013 0.000 0.929 167 K CB -0.554 32.017 32.500 0.119 0.000 0.714 167 K HN 0.374 nan 8.250 nan 0.000 0.443 168 I N 0.044 120.471 120.570 -0.238 0.000 2.151 168 I HA -0.297 3.875 4.170 0.004 0.000 0.243 168 I C 2.320 178.186 176.117 -0.418 0.000 1.080 168 I CA 1.511 62.493 61.300 -0.530 0.000 1.339 168 I CB -0.374 37.395 38.000 -0.385 0.000 1.039 168 I HN -0.023 nan 8.210 nan 0.000 0.409 169 F N 0.827 120.592 119.950 -0.308 0.000 2.146 169 F HA -0.206 4.325 4.527 0.006 0.000 0.298 169 F C 2.930 178.661 175.800 -0.115 0.000 1.096 169 F CA 1.927 59.721 58.000 -0.342 0.000 1.275 169 F CB -0.798 37.879 39.000 -0.538 0.000 1.008 169 F HN 0.175 nan 8.300 nan 0.000 0.480 170 T N -3.071 111.554 114.554 0.119 0.000 2.978 170 T HA -0.028 4.324 4.350 0.004 0.000 0.262 170 T C 1.535 176.281 174.700 0.077 0.000 1.063 170 T CA 1.055 63.246 62.100 0.152 0.000 1.140 170 T CB -0.262 68.691 68.868 0.142 0.000 0.886 170 T HN 0.304 nan 8.240 nan 0.000 0.470 171 E N 0.362 120.552 120.200 -0.017 0.000 2.340 171 E HA 0.151 4.504 4.350 0.004 0.000 0.194 171 E C 1.764 178.303 176.600 -0.103 0.000 0.996 171 E CA 0.265 56.643 56.400 -0.036 0.000 0.869 171 E CB 0.507 30.201 29.700 -0.010 0.000 0.835 171 E HN 0.392 nan 8.360 nan 0.000 0.493 172 V N 0.086 119.874 119.914 -0.211 0.000 3.090 172 V HA -0.018 4.104 4.120 0.004 0.000 0.237 172 V C 1.284 177.285 176.094 -0.155 0.000 1.209 172 V CA 0.369 62.526 62.300 -0.239 0.000 1.209 172 V CB 0.331 31.880 31.823 -0.456 0.000 0.971 172 V HN 0.132 nan 8.190 nan 0.000 0.477 173 L N 1.284 122.428 121.223 -0.132 0.000 2.592 173 L HA 0.459 4.801 4.340 0.004 0.000 0.227 173 L C 1.727 178.745 176.870 0.247 0.000 1.127 173 L CA 1.132 55.986 54.840 0.023 0.000 0.884 173 L CB -0.919 41.075 42.059 -0.108 0.000 1.065 173 L HN 0.534 nan 8.230 nan 0.000 0.457 174 G N -1.102 107.814 108.800 0.193 0.000 2.176 174 G HA2 -0.319 3.644 3.960 0.004 0.000 0.252 174 G HA3 -0.319 3.644 3.960 0.004 0.000 0.252 174 G C 0.229 175.274 174.900 0.243 0.000 1.024 174 G CA 0.055 45.257 45.100 0.170 0.000 0.755 174 G HN 0.161 nan 8.290 nan 0.000 0.507 175 F N -0.372 119.647 119.950 0.114 0.000 2.410 175 F HA 0.795 5.324 4.527 0.003 0.000 0.324 175 F C 0.677 176.620 175.800 0.239 0.000 1.093 175 F CA -0.841 57.252 58.000 0.154 0.000 1.028 175 F CB 0.900 39.985 39.000 0.142 0.000 1.309 175 F HN 0.327 nan 8.300 nan 0.000 0.499 176 Y N -1.385 119.080 120.300 0.274 0.000 2.571 176 Y HA 0.601 5.153 4.550 0.004 0.000 0.341 176 Y C -1.684 174.332 175.900 0.194 0.000 1.076 176 Y CA -1.591 56.623 58.100 0.189 0.000 1.029 176 Y CB 0.732 39.274 38.460 0.136 0.000 1.308 176 Y HN 0.431 nan 8.280 nan 0.000 0.461 177 L N 3.484 124.842 121.223 0.225 0.000 2.360 177 L HA 0.204 4.546 4.340 0.004 0.000 0.276 177 L C 0.213 177.192 176.870 0.181 0.000 1.121 177 L CA -0.245 54.684 54.840 0.149 0.000 0.845 177 L CB 1.368 43.528 42.059 0.168 0.000 1.143 177 L HN 0.927 nan 8.230 nan 0.000 0.452 178 V N 3.107 123.090 119.914 0.115 0.000 2.690 178 V HA 0.170 4.293 4.120 0.004 0.000 0.240 178 V C 0.570 176.814 176.094 0.250 0.000 1.078 178 V CA 0.657 63.080 62.300 0.205 0.000 1.102 178 V CB 0.186 32.089 31.823 0.133 0.000 0.800 178 V HN 0.732 nan 8.190 nan 0.000 0.479 179 E N -0.221 120.129 120.200 0.250 0.000 2.408 179 E HA 0.688 5.040 4.350 0.004 0.000 0.275 179 E C -1.147 175.677 176.600 0.373 0.000 0.935 179 E CA -0.803 55.745 56.400 0.247 0.000 0.775 179 E CB 2.984 32.745 29.700 0.101 0.000 1.277 179 E HN 0.395 nan 8.360 nan 0.000 0.455 180 R N -0.829 119.873 120.500 0.337 0.000 2.734 180 R HA 0.671 5.013 4.340 0.004 0.000 0.271 180 R C -1.630 174.855 176.300 0.309 0.000 1.021 180 R CA -0.852 55.471 56.100 0.372 0.000 0.893 180 R CB 1.039 31.470 30.300 0.217 0.000 1.244 180 R HN 0.199 nan 8.270 nan 0.000 0.464 181 V N 2.330 122.375 119.914 0.218 0.000 2.495 181 V HA 0.375 4.497 4.120 0.004 0.000 0.298 181 V C -0.477 175.669 176.094 0.086 0.000 1.031 181 V CA -0.929 61.418 62.300 0.079 0.000 0.871 181 V CB 1.573 33.178 31.823 -0.363 0.000 0.988 181 V HN 0.487 nan 8.190 nan 0.000 0.432 182 L N 3.833 125.145 121.223 0.149 0.000 2.399 182 L HA 0.510 4.853 4.340 0.004 0.000 0.266 182 L C 0.901 177.890 176.870 0.198 0.000 1.114 182 L CA 0.572 55.494 54.840 0.138 0.000 0.804 182 L CB 1.421 43.553 42.059 0.122 0.000 1.146 182 L HN 0.849 nan 8.230 nan 0.000 0.451 183 S N 1.034 116.793 115.700 0.098 0.000 2.634 183 S HA 0.432 4.905 4.470 0.004 0.000 0.261 183 S C -2.428 172.129 174.600 -0.071 0.000 1.271 183 S CA -1.241 56.951 58.200 -0.013 0.000 0.985 183 S CB 0.089 63.247 63.200 -0.070 0.000 0.968 183 S HN 0.432 nan 8.310 nan 0.000 0.568 184 P HA 0.171 nan 4.420 nan 0.000 0.258 184 P C 0.106 177.370 177.300 -0.059 0.000 1.563 184 P CA 0.904 63.891 63.100 -0.189 0.000 1.241 184 P CB -0.433 31.069 31.700 -0.331 0.000 1.811 185 D N 2.547 122.952 120.400 0.009 0.000 2.550 185 D HA -0.212 4.430 4.640 0.004 0.000 0.169 185 D C 1.514 177.812 176.300 -0.003 0.000 1.466 185 D CA 2.216 56.225 54.000 0.014 0.000 1.315 185 D CB -1.572 39.237 40.800 0.014 0.000 1.201 185 D HN 0.406 nan 8.370 nan 0.000 0.420 186 G N 0.314 109.097 108.800 -0.027 0.000 2.843 186 G HA2 -0.054 3.908 3.960 0.004 0.000 0.205 186 G HA3 -0.054 3.908 3.960 0.004 0.000 0.205 186 G C -0.039 174.853 174.900 -0.013 0.000 1.160 186 G CA 0.679 45.763 45.100 -0.026 0.000 0.819 186 G HN 0.472 nan 8.290 nan 0.000 0.516 187 D N -0.102 120.298 120.400 -0.000 0.000 3.306 187 D HA -0.119 4.524 4.640 0.004 0.000 0.194 187 D C -0.160 176.147 176.300 0.012 0.000 1.231 187 D CA 0.952 54.960 54.000 0.014 0.000 0.840 187 D CB -0.636 40.175 40.800 0.018 0.000 0.851 187 D HN 0.166 nan 8.370 nan 0.000 0.406 188 S N 1.468 117.175 115.700 0.012 0.000 2.668 188 S HA 0.156 4.628 4.470 0.004 0.000 0.277 188 S C -0.979 173.632 174.600 0.019 0.000 1.170 188 S CA -1.062 57.144 58.200 0.010 0.000 0.994 188 S CB 1.505 64.704 63.200 -0.003 0.000 1.051 188 S HN 0.172 nan 8.310 nan 0.000 0.484 189 D N 3.887 124.301 120.400 0.023 0.000 2.455 189 D HA -0.007 4.635 4.640 0.004 0.000 0.265 189 D C 1.149 177.447 176.300 -0.003 0.000 1.284 189 D CA 0.196 54.212 54.000 0.026 0.000 0.944 189 D CB 0.402 41.220 40.800 0.030 0.000 1.121 189 D HN 0.413 nan 8.370 nan 0.000 0.525 190 M N 1.109 120.708 119.600 -0.002 0.000 2.374 190 M HA 0.024 4.507 4.480 0.004 0.000 0.264 190 M C 1.113 177.335 176.300 -0.129 0.000 1.067 190 M CA 0.799 56.088 55.300 -0.019 0.000 1.103 190 M CB -0.218 32.428 32.600 0.077 0.000 1.402 190 M HN 0.329 nan 8.290 nan 0.000 0.444 191 G N 0.768 109.472 108.800 -0.160 0.000 2.720 191 G HA2 0.652 4.614 3.960 0.004 0.000 0.295 191 G HA3 0.652 4.614 3.960 0.004 0.000 0.295 191 G C -1.387 173.417 174.900 -0.160 0.000 1.437 191 G CA -0.722 44.215 45.100 -0.272 0.000 0.886 191 G HN 0.283 nan 8.290 nan 0.000 0.509 192 I N -2.881 117.419 120.570 -0.451 0.000 2.769 192 I HA 0.701 4.874 4.170 0.004 0.000 0.298 192 I C -1.397 174.405 176.117 -0.526 0.000 1.128 192 I CA -1.352 59.829 61.300 -0.197 0.000 1.031 192 I CB 2.757 40.700 38.000 -0.095 0.000 1.235 192 I HN 0.470 nan 8.210 nan 0.000 0.423 193 W N 6.160 127.391 121.300 -0.115 0.000 2.424 193 W HA 0.611 5.274 4.660 0.005 0.000 0.318 193 W C -1.392 175.071 176.519 -0.093 0.000 1.016 193 W CA -0.579 56.663 57.345 -0.172 0.000 1.268 193 W CB 2.041 31.317 29.460 -0.306 0.000 1.297 193 W HN 0.323 nan 8.180 nan 0.000 0.428 194 L N 2.698 123.937 121.223 0.027 0.000 2.334 194 L HA 0.573 4.916 4.340 0.004 0.000 0.273 194 L C 0.351 177.282 176.870 0.101 0.000 1.013 194 L CA -0.530 54.338 54.840 0.046 0.000 0.816 194 L CB 1.876 43.946 42.059 0.019 0.000 1.278 194 L HN 0.170 nan 8.230 nan 0.000 0.431 195 S N 0.146 115.771 115.700 -0.125 0.000 2.568 195 S HA 0.538 5.011 4.470 0.004 0.000 0.293 195 S C -0.067 174.299 174.600 -0.389 0.000 1.089 195 S CA -0.677 57.368 58.200 -0.259 0.000 0.945 195 S CB 1.568 64.485 63.200 -0.472 0.000 1.077 195 S HN 0.805 nan 8.310 nan 0.000 0.485 196 C N 1.883 120.861 119.300 -0.536 0.000 2.969 196 C HA 0.757 5.219 4.460 0.004 0.000 0.260 196 C C 0.609 175.430 174.990 -0.282 0.000 1.618 196 C CA 0.123 58.724 59.018 -0.694 0.000 1.774 196 C CB -2.000 24.782 27.740 -1.596 0.000 3.063 196 C HN 0.782 nan 8.230 nan 0.000 0.506 197 S N -0.249 115.380 115.700 -0.118 0.000 3.813 197 S HA 0.433 4.906 4.470 0.004 0.000 0.309 197 S C 0.033 174.622 174.600 -0.019 0.000 1.136 197 S CA 0.165 58.308 58.200 -0.096 0.000 1.190 197 S CB -0.026 63.046 63.200 -0.213 0.000 1.582 197 S HN 0.667 nan 8.310 nan 0.000 0.647 198 H N 0.343 119.322 119.070 -0.152 0.000 2.475 198 H HA 0.527 5.086 4.556 0.004 0.000 0.276 198 H C -0.513 174.721 175.328 -0.157 0.000 1.126 198 H CA -0.654 55.193 56.048 -0.335 0.000 1.023 198 H CB -0.092 29.126 29.762 -0.907 0.000 1.669 198 H HN 0.275 nan 8.280 nan 0.000 0.573 199 K N 1.224 121.539 120.400 -0.142 0.000 2.087 199 K HA 0.161 4.484 4.320 0.004 0.000 0.255 199 K C 1.597 178.158 176.600 -0.064 0.000 0.988 199 K CA 0.005 56.242 56.287 -0.084 0.000 0.915 199 K CB 2.790 35.236 32.500 -0.090 0.000 1.043 199 K HN 0.034 nan 8.250 nan 0.000 0.457 200 V N -1.004 118.852 119.914 -0.097 0.000 2.407 200 V HA -0.144 3.979 4.120 0.004 0.000 0.248 200 V C 0.645 176.780 176.094 0.069 0.000 1.055 200 V CA 1.174 63.386 62.300 -0.147 0.000 1.049 200 V CB -1.070 30.557 31.823 -0.327 0.000 0.662 200 V HN 0.943 nan 8.190 nan 0.000 0.455 201 H N -2.367 116.628 119.070 -0.126 0.000 3.140 201 H HA 0.395 4.953 4.556 0.004 0.000 0.336 201 H C -0.928 174.379 175.328 -0.034 0.000 1.142 201 H CA -0.419 55.571 56.048 -0.097 0.000 1.308 201 H CB 0.675 30.395 29.762 -0.070 0.000 1.970 201 H HN 0.139 nan 8.280 nan 0.000 0.521 202 D N 2.170 122.606 120.400 0.059 0.000 2.366 202 D HA 0.238 4.880 4.640 0.004 0.000 0.205 202 D C 0.542 177.044 176.300 0.337 0.000 1.022 202 D CA 0.576 54.703 54.000 0.210 0.000 0.868 202 D CB 1.606 42.589 40.800 0.306 0.000 0.953 202 D HN 0.471 nan 8.370 nan 0.000 0.514 203 I N -0.332 120.342 120.570 0.173 0.000 2.842 203 I HA 0.434 4.607 4.170 0.004 0.000 0.296 203 I C -2.180 173.780 176.117 -0.262 0.000 1.538 203 I CA -0.604 60.667 61.300 -0.048 0.000 0.994 203 I CB 2.041 40.058 38.000 0.029 0.000 1.372 203 I HN -0.171 nan 8.210 nan 0.000 0.478 204 A N 4.746 127.202 122.820 -0.608 0.000 2.539 204 A HA 0.892 5.215 4.320 0.004 0.000 0.296 204 A C -2.067 174.872 177.584 -1.075 0.000 1.073 204 A CA -0.319 51.223 52.037 -0.826 0.000 0.700 204 A CB 1.384 19.707 19.000 -1.129 0.000 1.296 204 A HN 0.473 nan 8.150 nan 0.000 0.405 205 F N 0.363 119.886 119.950 -0.711 0.000 2.556 205 F HA 0.616 5.145 4.527 0.003 0.000 0.314 205 F C -0.145 175.343 175.800 -0.520 0.000 1.106 205 F CA -0.689 57.010 58.000 -0.502 0.000 0.911 205 F CB 2.586 41.362 39.000 -0.373 0.000 1.190 205 F HN 0.341 nan 8.300 nan 0.000 0.448 206 V N 1.719 121.490 119.914 -0.238 0.000 2.540 206 V HA 0.343 4.465 4.120 0.004 0.000 0.302 206 V C -0.450 175.507 176.094 -0.229 0.000 1.035 206 V CA -0.960 61.143 62.300 -0.329 0.000 0.873 206 V CB 1.788 33.299 31.823 -0.521 0.000 0.992 206 V HN 0.662 nan 8.190 nan 0.000 0.428 207 E N 3.779 123.908 120.200 -0.118 0.000 2.415 207 E HA 0.158 4.510 4.350 0.004 0.000 0.260 207 E C -1.539 175.091 176.600 0.050 0.000 1.016 207 E CA 0.641 57.036 56.400 -0.009 0.000 0.924 207 E CB 0.188 29.893 29.700 0.008 0.000 0.961 207 E HN 0.491 nan 8.360 nan 0.000 0.459 208 Y N 4.771 125.034 120.300 -0.062 0.000 2.544 208 Y HA 0.320 4.872 4.550 0.004 0.000 0.342 208 Y C -2.230 173.704 175.900 0.057 0.000 1.062 208 Y CA -2.318 55.778 58.100 -0.008 0.000 1.023 208 Y CB 2.252 40.727 38.460 0.025 0.000 1.308 208 Y HN 0.452 nan 8.280 nan 0.000 0.457 209 P HA -0.103 nan 4.420 nan 0.000 0.215 209 P C -0.855 176.372 177.300 -0.122 0.000 1.153 209 P CA 1.544 64.487 63.100 -0.262 0.000 0.853 209 P CB 0.323 31.813 31.700 -0.350 0.000 0.788 210 E N 0.706 120.844 120.200 -0.103 0.000 2.229 210 E HA 0.131 4.483 4.350 0.004 0.000 0.283 210 E C 0.151 176.873 176.600 0.203 0.000 1.030 210 E CA -0.557 55.905 56.400 0.103 0.000 0.836 210 E CB 0.496 30.320 29.700 0.206 0.000 1.068 210 E HN 0.256 nan 8.360 nan 0.000 0.401 211 K N 0.791 121.245 120.400 0.089 0.000 2.126 211 K HA 0.469 4.791 4.320 0.004 0.000 0.257 211 K C 0.817 177.365 176.600 -0.087 0.000 1.007 211 K CA -0.277 56.018 56.287 0.012 0.000 0.928 211 K CB 0.715 33.200 32.500 -0.026 0.000 1.013 211 K HN 0.596 nan 8.250 nan 0.000 0.473 212 G N 0.416 108.936 108.800 -0.466 0.000 2.155 212 G HA2 -0.232 3.731 3.960 0.004 0.000 0.257 212 G HA3 -0.232 3.731 3.960 0.004 0.000 0.257 212 G C -0.360 174.525 174.900 -0.025 0.000 0.983 212 G CA 0.105 44.888 45.100 -0.530 0.000 0.676 212 G HN 0.492 nan 8.290 nan 0.000 0.528 213 K N 0.177 120.704 120.400 0.212 0.000 2.218 213 K HA 0.449 4.772 4.320 0.004 0.000 0.276 213 K C 0.259 177.015 176.600 0.260 0.000 1.022 213 K CA -0.712 55.720 56.287 0.241 0.000 0.946 213 K CB 1.626 34.261 32.500 0.225 0.000 1.000 213 K HN 0.254 nan 8.250 nan 0.000 0.468 214 L N 4.158 125.423 121.223 0.071 0.000 2.280 214 L HA 0.160 4.503 4.340 0.004 0.000 0.287 214 L C 0.883 177.670 176.870 -0.138 0.000 1.023 214 L CA -0.081 54.737 54.840 -0.035 0.000 0.819 214 L CB 0.836 42.880 42.059 -0.024 0.000 1.212 214 L HN 0.759 nan 8.230 nan 0.000 0.420 215 H N 5.637 124.524 119.070 -0.305 0.000 2.317 215 H HA 0.110 4.668 4.556 0.004 0.000 0.304 215 H C -0.085 175.139 175.328 -0.174 0.000 1.067 215 H CA 1.694 57.517 56.048 -0.376 0.000 1.352 215 H CB 0.341 29.866 29.762 -0.395 0.000 1.398 215 H HN 0.761 nan 8.280 nan 0.000 0.510 216 H N -2.939 116.004 119.070 -0.211 0.000 3.043 216 H HA 0.222 4.781 4.556 0.005 0.000 0.317 216 H C -1.535 173.698 175.328 -0.158 0.000 1.321 216 H CA -0.822 55.089 56.048 -0.228 0.000 1.243 216 H CB -0.085 29.421 29.762 -0.427 0.000 1.924 216 H HN 0.198 nan 8.280 nan 0.000 0.527 217 C N 1.481 120.789 119.300 0.013 0.000 2.358 217 C HA 0.615 5.078 4.460 0.004 0.000 0.342 217 C C 0.679 175.649 174.990 -0.033 0.000 1.234 217 C CA -0.188 58.775 59.018 -0.092 0.000 1.969 217 C CB 1.138 28.937 27.740 0.098 0.000 2.346 217 C HN 0.672 nan 8.230 nan 0.000 0.525 218 S N 1.643 117.117 115.700 -0.377 0.000 2.472 218 S HA 0.815 5.288 4.470 0.004 0.000 0.303 218 S C -1.246 173.108 174.600 -0.410 0.000 1.099 218 S CA -0.379 57.654 58.200 -0.278 0.000 1.077 218 S CB 0.320 63.030 63.200 -0.815 0.000 1.031 218 S HN 0.479 nan 8.310 nan 0.000 0.487 219 F N 3.319 123.365 119.950 0.160 0.000 2.495 219 F HA 0.540 5.069 4.527 0.004 0.000 0.327 219 F C -0.163 175.695 175.800 0.097 0.000 1.103 219 F CA -0.936 57.123 58.000 0.099 0.000 0.949 219 F CB 1.525 40.552 39.000 0.044 0.000 1.142 219 F HN 0.399 nan 8.300 nan 0.000 0.457 220 L N 4.052 125.327 121.223 0.086 0.000 2.326 220 L HA 0.579 4.921 4.340 0.004 0.000 0.278 220 L C -1.174 175.618 176.870 -0.131 0.000 1.092 220 L CA -0.193 54.505 54.840 -0.235 0.000 0.810 220 L CB 0.532 42.451 42.059 -0.232 0.000 1.153 220 L HN 0.477 nan 8.230 nan 0.000 0.439 221 L N 3.421 124.518 121.223 -0.211 0.000 2.313 221 L HA 0.465 4.808 4.340 0.004 0.000 0.268 221 L C 1.286 178.114 176.870 -0.071 0.000 1.010 221 L CA -0.043 54.754 54.840 -0.073 0.000 0.814 221 L CB 1.561 43.598 42.059 -0.037 0.000 1.304 221 L HN 0.664 nan 8.230 nan 0.000 0.441 222 E N -0.116 120.080 120.200 -0.006 0.000 2.072 222 E HA 0.003 4.355 4.350 0.004 0.000 0.190 222 E C 0.049 176.665 176.600 0.026 0.000 0.982 222 E CA 1.028 57.436 56.400 0.014 0.000 0.803 222 E CB 0.221 29.941 29.700 0.033 0.000 0.755 222 E HN 0.650 nan 8.360 nan 0.000 0.453 223 S N -1.829 113.891 115.700 0.033 0.000 2.705 223 S HA 0.152 4.624 4.470 0.004 0.000 0.280 223 S C 0.077 174.764 174.600 0.144 0.000 1.174 223 S CA -0.950 57.303 58.200 0.089 0.000 0.823 223 S CB 0.566 63.809 63.200 0.072 0.000 1.162 223 S HN 0.412 nan 8.310 nan 0.000 0.487 224 W N 1.179 122.479 121.300 -0.000 0.000 2.402 224 W HA -0.052 4.610 4.660 0.004 0.000 0.286 224 W C 1.137 177.652 176.519 -0.007 0.000 1.221 224 W CA 1.714 59.062 57.345 0.004 0.000 1.257 224 W CB -0.079 29.389 29.460 0.012 0.000 1.120 224 W HN 0.877 nan 8.180 nan 0.000 0.551 225 E N -0.025 120.145 120.200 -0.051 0.000 2.204 225 E HA -0.220 4.132 4.350 0.004 0.000 0.194 225 E C 2.114 178.593 176.600 -0.202 0.000 0.989 225 E CA 0.757 57.042 56.400 -0.191 0.000 0.824 225 E CB -0.162 29.491 29.700 -0.077 0.000 0.756 225 E HN 0.319 nan 8.360 nan 0.000 0.477 226 Q N 0.229 119.952 119.800 -0.128 0.000 2.230 226 Q HA -0.057 4.286 4.340 0.004 0.000 0.202 226 Q C 2.369 178.282 176.000 -0.145 0.000 0.963 226 Q CA 0.651 56.382 55.803 -0.119 0.000 0.866 226 Q CB -0.028 28.670 28.738 -0.066 0.000 0.931 226 Q HN 0.203 nan 8.270 nan 0.000 0.452 227 V N 1.115 120.918 119.914 -0.184 0.000 2.427 227 V HA -0.217 3.905 4.120 0.004 0.000 0.248 227 V C 2.289 178.180 176.094 -0.338 0.000 1.051 227 V CA 1.214 63.388 62.300 -0.210 0.000 1.048 227 V CB -0.614 31.096 31.823 -0.187 0.000 0.666 227 V HN 0.216 nan 8.190 nan 0.000 0.456 228 L N 0.475 121.395 121.223 -0.506 0.000 2.017 228 L HA -0.148 4.194 4.340 0.004 0.000 0.208 228 L C 2.579 179.293 176.870 -0.259 0.000 1.073 228 L CA 2.102 56.673 54.840 -0.448 0.000 0.745 228 L CB -0.741 41.022 42.059 -0.492 0.000 0.894 228 L HN 0.183 nan 8.230 nan 0.000 0.432 229 R N -0.646 119.725 120.500 -0.216 0.000 2.091 229 R HA -0.174 4.168 4.340 0.004 0.000 0.238 229 R C 2.158 178.376 176.300 -0.136 0.000 1.136 229 R CA 1.402 57.407 56.100 -0.158 0.000 0.959 229 R CB -0.418 29.794 30.300 -0.145 0.000 0.856 229 R HN 0.531 nan 8.270 nan 0.000 0.437 230 A N 0.191 122.934 122.820 -0.129 0.000 1.940 230 A HA -0.110 4.212 4.320 0.004 0.000 0.219 230 A C 2.324 179.857 177.584 -0.085 0.000 1.176 230 A CA 1.809 53.792 52.037 -0.091 0.000 0.631 230 A CB -1.190 17.778 19.000 -0.054 0.000 0.814 230 A HN 0.589 nan 8.150 nan 0.000 0.446 231 G N -0.359 108.373 108.800 -0.113 0.000 2.422 231 G HA2 -0.224 3.739 3.960 0.004 0.000 0.218 231 G HA3 -0.224 3.739 3.960 0.004 0.000 0.218 231 G C 1.130 175.980 174.900 -0.084 0.000 1.146 231 G CA 1.180 46.220 45.100 -0.100 0.000 0.769 231 G HN 0.471 nan 8.290 nan 0.000 0.547 232 D N 0.582 120.924 120.400 -0.097 0.000 2.144 232 D HA -0.043 4.600 4.640 0.004 0.000 0.200 232 D C 2.515 178.771 176.300 -0.074 0.000 0.978 232 D CA 0.433 54.384 54.000 -0.082 0.000 0.833 232 D CB -0.092 40.654 40.800 -0.090 0.000 0.961 232 D HN 0.375 nan 8.370 nan 0.000 0.470 233 I N 0.254 120.773 120.570 -0.084 0.000 2.439 233 I HA -0.183 3.989 4.170 0.004 0.000 0.251 233 I C 2.397 178.473 176.117 -0.067 0.000 1.139 233 I CA 0.588 61.834 61.300 -0.090 0.000 1.438 233 I CB -0.116 37.812 38.000 -0.119 0.000 1.085 233 I HN -0.052 nan 8.210 nan 0.000 0.427 234 M N -0.262 119.314 119.600 -0.041 0.000 2.099 234 M HA -0.200 4.282 4.480 0.004 0.000 0.262 234 M C 2.611 178.913 176.300 0.003 0.000 1.067 234 M CA 1.749 57.053 55.300 0.007 0.000 1.124 234 M CB -0.388 32.225 32.600 0.021 0.000 1.353 234 M HN 0.186 nan 8.290 nan 0.000 0.410 235 S N 0.403 116.092 115.700 -0.019 0.000 2.368 235 S HA -0.181 4.291 4.470 0.004 0.000 0.225 235 S C 1.942 176.533 174.600 -0.017 0.000 1.030 235 S CA 1.322 59.512 58.200 -0.016 0.000 0.999 235 S CB -0.240 62.943 63.200 -0.029 0.000 0.844 235 S HN 0.471 nan 8.310 nan 0.000 0.459 236 M N 0.696 120.278 119.600 -0.029 0.000 2.296 236 M HA -0.025 4.457 4.480 0.004 0.000 0.265 236 M C 0.546 176.832 176.300 -0.023 0.000 1.064 236 M CA 1.481 56.763 55.300 -0.030 0.000 1.109 236 M CB -0.367 32.206 32.600 -0.045 0.000 1.396 236 M HN 0.319 nan 8.290 nan 0.000 0.430 237 N N 0.368 119.056 118.700 -0.021 0.000 2.270 237 N HA 0.002 4.744 4.740 0.004 0.000 0.198 237 N C -0.550 174.972 175.510 0.019 0.000 1.117 237 N CA 0.025 53.068 53.050 -0.012 0.000 0.845 237 N CB 0.498 38.960 38.487 -0.042 0.000 0.980 237 N HN 0.120 nan 8.380 nan 0.000 0.486 238 E N -1.118 119.094 120.200 0.020 0.000 2.868 238 E HA -0.155 4.197 4.350 0.004 0.000 0.278 238 E C -0.726 175.903 176.600 0.048 0.000 1.009 238 E CA 0.313 56.729 56.400 0.027 0.000 0.856 238 E CB -2.069 27.643 29.700 0.020 0.000 1.428 238 E HN 0.107 nan 8.360 nan 0.000 0.423 239 V N 1.356 121.318 119.914 0.079 0.000 2.585 239 V HA -0.026 4.096 4.120 0.004 0.000 0.296 239 V C 1.202 177.357 176.094 0.102 0.000 1.035 239 V CA 0.263 62.640 62.300 0.129 0.000 1.084 239 V CB 0.480 32.440 31.823 0.228 0.000 0.953 239 V HN 0.176 nan 8.190 nan 0.000 0.483 240 N N 3.442 122.215 118.700 0.121 0.000 2.406 240 N HA 0.206 4.949 4.740 0.004 0.000 0.265 240 N C -0.566 175.077 175.510 0.220 0.000 1.203 240 N CA -0.416 52.745 53.050 0.185 0.000 0.945 240 N CB 0.895 39.515 38.487 0.221 0.000 1.165 240 N HN 0.455 nan 8.380 nan 0.000 0.485 241 V N 2.433 122.413 119.914 0.111 0.000 2.509 241 V HA 0.011 4.133 4.120 0.004 0.000 0.284 241 V C 1.012 177.067 176.094 -0.065 0.000 1.047 241 V CA -0.265 62.010 62.300 -0.041 0.000 0.952 241 V CB 1.640 33.432 31.823 -0.053 0.000 0.988 241 V HN 0.667 nan 8.190 nan 0.000 0.469 242 D N 2.990 123.143 120.400 -0.412 0.000 2.255 242 D HA 0.037 4.679 4.640 0.004 0.000 0.224 242 D C 0.269 176.455 176.300 -0.190 0.000 0.997 242 D CA 0.851 54.541 54.000 -0.516 0.000 0.906 242 D CB 0.346 40.507 40.800 -1.065 0.000 1.047 242 D HN 0.391 nan 8.370 nan 0.000 0.458 243 I N 1.181 121.624 120.570 -0.212 0.000 2.468 243 I HA 0.500 4.672 4.170 0.004 0.000 0.284 243 I C 0.479 176.486 176.117 -0.185 0.000 1.038 243 I CA -0.654 60.537 61.300 -0.181 0.000 1.083 243 I CB 1.032 38.889 38.000 -0.239 0.000 1.223 243 I HN 0.110 nan 8.210 nan 0.000 0.443 244 G N 7.900 116.625 108.800 -0.124 0.000 2.939 244 G HA2 0.095 4.057 3.960 0.004 0.000 0.257 244 G HA3 0.095 4.057 3.960 0.004 0.000 0.257 244 G C -2.410 172.438 174.900 -0.087 0.000 1.259 244 G CA -0.601 44.442 45.100 -0.096 0.000 0.928 244 G HN 0.580 nan 8.290 nan 0.000 0.615 245 P HA 0.226 nan 4.420 nan 0.000 0.267 245 P C -0.162 177.226 177.300 0.148 0.000 1.205 245 P CA 0.517 63.641 63.100 0.041 0.000 0.765 245 P CB 1.299 32.967 31.700 -0.054 0.000 0.828 246 T N 1.331 115.991 114.554 0.177 0.000 2.770 246 T HA 0.320 4.672 4.350 0.004 0.000 0.323 246 T C -1.234 173.464 174.700 -0.003 0.000 1.683 246 T CA -0.850 61.294 62.100 0.074 0.000 1.024 246 T CB 1.126 69.948 68.868 -0.075 0.000 1.557 246 T HN 0.393 nan 8.240 nan 0.000 0.494 247 R N 2.061 122.503 120.500 -0.097 0.000 2.389 247 R HA 0.426 4.768 4.340 0.004 0.000 0.295 247 R C -0.626 175.597 176.300 -0.129 0.000 1.075 247 R CA -0.113 55.925 56.100 -0.105 0.000 1.005 247 R CB 0.142 30.360 30.300 -0.136 0.000 0.987 247 R HN 0.622 nan 8.270 nan 0.000 0.452 248 H N 3.177 122.175 119.070 -0.121 0.000 2.488 248 H HA 0.221 4.780 4.556 0.004 0.000 0.322 248 H C 0.888 176.083 175.328 -0.222 0.000 1.078 248 H CA 0.408 56.340 56.048 -0.193 0.000 1.260 248 H CB 1.851 31.493 29.762 -0.200 0.000 1.425 248 H HN 0.903 nan 8.280 nan 0.000 0.471 249 G N 4.051 112.755 108.800 -0.160 0.000 2.586 249 G HA2 -0.227 3.736 3.960 0.004 0.000 0.218 249 G HA3 -0.227 3.736 3.960 0.004 0.000 0.218 249 G C 0.634 175.287 174.900 -0.412 0.000 1.216 249 G CA 0.751 45.658 45.100 -0.322 0.000 0.786 249 G HN 0.493 nan 8.290 nan 0.000 0.583 250 V N 1.820 121.243 119.914 -0.818 0.000 2.529 250 V HA 0.357 4.479 4.120 0.004 0.000 0.292 250 V C 1.545 177.388 176.094 -0.419 0.000 1.028 250 V CA 1.958 63.805 62.300 -0.754 0.000 1.074 250 V CB 0.198 31.208 31.823 -1.355 0.000 0.958 250 V HN 1.611 nan 8.190 nan 0.000 0.481 251 T N 2.897 117.348 114.554 -0.173 0.000 6.974 251 T HA -0.309 4.043 4.350 0.004 0.000 0.287 251 T C 0.636 175.318 174.700 -0.029 0.000 2.146 251 T CA 1.426 63.421 62.100 -0.176 0.000 3.451 251 T CB -2.148 66.521 68.868 -0.332 0.000 1.630 251 T HN 1.604 nan 8.240 nan 0.000 1.173 252 R N -0.113 120.429 120.500 0.071 0.000 3.863 252 R HA -0.125 4.217 4.340 0.004 0.000 0.313 252 R C 0.784 177.139 176.300 0.092 0.000 1.202 252 R CA 0.748 56.909 56.100 0.102 0.000 0.852 252 R CB -2.430 27.964 30.300 0.157 0.000 1.292 252 R HN 1.211 nan 8.270 nan 0.000 0.519 253 G N 0.108 108.964 108.800 0.092 0.000 2.403 253 G HA2 0.340 4.303 3.960 0.004 0.000 0.259 253 G HA3 0.340 4.303 3.960 0.004 0.000 0.259 253 G C 0.059 175.086 174.900 0.212 0.000 1.244 253 G CA -0.309 44.915 45.100 0.207 0.000 0.849 253 G HN 0.284 nan 8.290 nan 0.000 0.532 254 C N 2.216 121.683 119.300 0.278 0.000 2.203 254 C HA 0.691 5.154 4.460 0.004 0.000 0.325 254 C C 0.905 176.142 174.990 0.412 0.000 1.156 254 C CA -0.546 58.638 59.018 0.277 0.000 1.597 254 C CB -0.597 27.290 27.740 0.245 0.000 2.148 254 C HN 0.841 nan 8.230 nan 0.000 0.472 255 T N 3.005 117.735 114.554 0.295 0.000 2.831 255 T HA 0.814 5.167 4.350 0.004 0.000 0.287 255 T C -1.199 173.548 174.700 0.078 0.000 1.070 255 T CA -0.423 61.826 62.100 0.249 0.000 1.010 255 T CB 0.959 69.975 68.868 0.245 0.000 1.264 255 T HN 0.492 nan 8.240 nan 0.000 0.532 256 I N 2.170 122.774 120.570 0.058 0.000 2.569 256 I HA 0.417 4.590 4.170 0.004 0.000 0.290 256 I C -1.456 174.657 176.117 -0.007 0.000 1.088 256 I CA -0.980 60.290 61.300 -0.051 0.000 1.047 256 I CB 2.067 40.030 38.000 -0.062 0.000 1.237 256 I HN 0.543 nan 8.210 nan 0.000 0.421 257 Y N 4.096 124.189 120.300 -0.344 0.000 2.341 257 Y HA 0.815 5.368 4.550 0.005 0.000 0.337 257 Y C 0.252 175.723 175.900 -0.715 0.000 1.014 257 Y CA -1.411 56.354 58.100 -0.558 0.000 1.111 257 Y CB 1.933 40.072 38.460 -0.535 0.000 1.194 257 Y HN 0.613 nan 8.280 nan 0.000 0.462 258 A N 3.381 125.695 122.820 -0.842 0.000 2.594 258 A HA 0.760 5.083 4.320 0.004 0.000 0.291 258 A C -1.854 175.299 177.584 -0.719 0.000 1.105 258 A CA -0.795 50.784 52.037 -0.764 0.000 0.694 258 A CB 1.513 20.158 19.000 -0.592 0.000 1.291 258 A HN 0.667 nan 8.150 nan 0.000 0.410 259 W N 1.522 122.732 121.300 -0.150 0.000 2.551 259 W HA 0.407 5.069 4.660 0.003 0.000 0.330 259 W C -0.536 175.931 176.519 -0.087 0.000 1.063 259 W CA -0.315 56.993 57.345 -0.061 0.000 1.222 259 W CB 1.785 31.181 29.460 -0.108 0.000 1.349 259 W HN 0.970 nan 8.180 nan 0.000 0.536 260 D N 1.152 121.586 120.400 0.057 0.000 2.433 260 D HA 0.222 4.865 4.640 0.004 0.000 0.255 260 D C -1.811 174.195 176.300 -0.490 0.000 1.226 260 D CA -1.598 51.971 54.000 -0.718 0.000 1.015 260 D CB -0.014 40.407 40.800 -0.631 0.000 1.091 260 D HN -0.061 nan 8.370 nan 0.000 0.527 261 P HA -0.138 nan 4.420 nan 0.000 0.216 261 P C 1.131 178.330 177.300 -0.169 0.000 1.157 261 P CA 1.720 64.636 63.100 -0.305 0.000 0.880 261 P CB 0.007 31.558 31.700 -0.247 0.000 0.791 262 S N -2.085 113.541 115.700 -0.122 0.000 2.547 262 S HA 0.149 4.621 4.470 0.004 0.000 0.235 262 S C 1.539 176.103 174.600 -0.060 0.000 0.980 262 S CA 1.068 59.231 58.200 -0.060 0.000 0.941 262 S CB -0.853 62.342 63.200 -0.007 0.000 0.763 262 S HN 0.412 nan 8.310 nan 0.000 0.532 263 G N 1.567 110.330 108.800 -0.063 0.000 2.144 263 G HA2 -0.218 3.744 3.960 0.004 0.000 0.218 263 G HA3 -0.218 3.744 3.960 0.004 0.000 0.218 263 G C -0.323 174.635 174.900 0.096 0.000 0.988 263 G CA -0.498 44.551 45.100 -0.086 0.000 0.659 263 G HN 0.537 nan 8.290 nan 0.000 0.522 264 N N 0.420 119.223 118.700 0.172 0.000 2.444 264 N HA 0.434 5.177 4.740 0.004 0.000 0.271 264 N C 0.357 176.079 175.510 0.352 0.000 1.069 264 N CA -0.527 52.664 53.050 0.235 0.000 0.965 264 N CB 0.726 39.355 38.487 0.237 0.000 1.092 264 N HN 0.355 nan 8.380 nan 0.000 0.476 265 R N 3.186 123.830 120.500 0.240 0.000 2.357 265 R HA 0.294 4.636 4.340 0.004 0.000 0.296 265 R C -1.085 175.245 176.300 0.050 0.000 1.052 265 R CA -0.249 55.804 56.100 -0.078 0.000 0.988 265 R CB 0.357 30.377 30.300 -0.468 0.000 1.025 265 R HN 0.560 nan 8.270 nan 0.000 0.469 266 F N 0.330 120.208 119.950 -0.121 0.000 2.640 266 F HA 0.572 5.102 4.527 0.004 0.000 0.324 266 F C -1.185 174.589 175.800 -0.043 0.000 1.077 266 F CA -1.126 56.899 58.000 0.042 0.000 0.965 266 F CB 1.460 40.590 39.000 0.218 0.000 1.351 266 F HN 0.524 nan 8.300 nan 0.000 0.487 267 E N 0.720 121.061 120.200 0.234 0.000 2.293 267 E HA 0.550 4.902 4.350 0.004 0.000 0.270 267 E C -1.799 175.078 176.600 0.462 0.000 0.879 267 E CA -0.963 55.538 56.400 0.168 0.000 0.756 267 E CB 2.336 32.096 29.700 0.100 0.000 1.208 267 E HN 0.885 nan 8.360 nan 0.000 0.428 268 T N 1.691 116.466 114.554 0.368 0.000 2.847 268 T HA 0.650 5.002 4.350 0.004 0.000 0.291 268 T C -0.570 174.361 174.700 0.386 0.000 0.998 268 T CA -0.686 61.638 62.100 0.374 0.000 0.967 268 T CB 0.201 69.215 68.868 0.242 0.000 0.954 268 T HN 0.423 nan 8.240 nan 0.000 0.441 269 F N 1.671 121.728 119.950 0.177 0.000 2.869 269 F HA 0.947 5.476 4.527 0.004 0.000 0.325 269 F C -1.890 174.008 175.800 0.165 0.000 1.184 269 F CA -1.945 56.160 58.000 0.175 0.000 0.951 269 F CB 1.545 40.666 39.000 0.202 0.000 1.421 269 F HN 0.769 nan 8.300 nan 0.000 0.501 270 M N 0.652 120.147 119.600 -0.175 0.000 2.643 270 M HA 0.898 5.380 4.480 0.004 0.000 0.276 270 M C -0.534 175.846 176.300 0.133 0.000 1.200 270 M CA -0.313 54.831 55.300 -0.261 0.000 0.863 270 M CB 1.438 33.996 32.600 -0.069 0.000 1.711 270 M HN 2.199 nan 8.290 nan 0.000 0.492 271 G N -0.708 108.155 108.800 0.106 0.000 2.541 271 G HA2 0.609 4.571 3.960 0.004 0.000 0.686 271 G HA3 0.609 4.571 3.960 0.004 0.000 0.686 271 G C -0.259 174.745 174.900 0.174 0.000 1.286 271 G CA -0.111 45.085 45.100 0.159 0.000 0.894 271 G HN 2.989 nan 8.290 nan 0.000 0.575 272 G N -1.633 107.211 108.800 0.073 0.000 2.465 272 G HA2 0.616 4.579 3.960 0.004 0.000 0.681 272 G HA3 0.616 4.579 3.960 0.004 0.000 0.681 272 G C -0.246 174.533 174.900 -0.203 0.000 1.340 272 G CA 0.195 45.254 45.100 -0.069 0.000 0.884 272 G HN 2.245 nan 8.290 nan 0.000 0.650 273 Y N -0.322 119.898 120.300 -0.134 0.000 2.370 273 Y HA 0.791 5.344 4.550 0.004 0.000 0.377 273 Y C 0.835 176.436 175.900 -0.498 0.000 1.371 273 Y CA -0.724 57.214 58.100 -0.270 0.000 1.756 273 Y CB 0.657 39.116 38.460 -0.001 0.000 1.693 273 Y HN 0.559 nan 8.280 nan 0.000 0.595 274 H N 0.964 120.326 119.070 0.487 0.000 2.423 274 H HA 0.314 4.873 4.556 0.004 0.000 0.237 274 H C -2.718 172.819 175.328 0.349 0.000 1.391 274 H CA -1.920 54.325 56.048 0.329 0.000 1.453 274 H CB 0.309 30.250 29.762 0.299 0.000 1.484 274 H HN 0.484 nan 8.280 nan 0.000 0.505 275 P HA 0.177 nan 4.420 nan 0.000 0.274 275 P C -0.713 176.495 177.300 -0.154 0.000 1.237 275 P CA -0.112 63.163 63.100 0.292 0.000 0.793 275 P CB 1.498 33.525 31.700 0.544 0.000 0.977 276 Y N -0.621 119.377 120.300 -0.504 0.000 2.581 276 Y HA 0.273 4.826 4.550 0.004 0.000 0.345 276 Y C -1.396 174.101 175.900 -0.671 0.000 1.036 276 Y CA -2.038 55.794 58.100 -0.447 0.000 1.042 276 Y CB 1.507 39.623 38.460 -0.573 0.000 1.289 276 Y HN 0.203 nan 8.280 nan 0.000 0.471 277 P HA -0.238 nan 4.420 nan 0.000 0.218 277 P C 0.755 177.793 177.300 -0.435 0.000 1.150 277 P CA 2.255 64.793 63.100 -0.938 0.000 0.841 277 P CB 0.194 31.647 31.700 -0.412 0.000 0.784 278 D N -2.810 117.494 120.400 -0.161 0.000 2.363 278 D HA -0.132 4.511 4.640 0.004 0.000 0.226 278 D C 0.381 176.834 176.300 0.255 0.000 1.020 278 D CA 0.125 54.150 54.000 0.042 0.000 0.892 278 D CB -0.693 40.153 40.800 0.077 0.000 0.900 278 D HN 0.270 nan 8.370 nan 0.000 0.531 279 Y N 0.874 121.182 120.300 0.013 0.000 2.304 279 Y HA 0.181 4.733 4.550 0.005 0.000 0.327 279 Y C 1.211 177.179 175.900 0.113 0.000 1.209 279 Y CA -0.988 57.165 58.100 0.089 0.000 1.299 279 Y CB 0.978 39.547 38.460 0.181 0.000 1.249 279 Y HN -0.246 nan 8.280 nan 0.000 0.519 280 E N 4.496 124.822 120.200 0.209 0.000 2.283 280 E HA 0.188 4.540 4.350 0.004 0.000 0.278 280 E C -2.169 174.532 176.600 0.168 0.000 1.027 280 E CA -1.819 54.671 56.400 0.149 0.000 0.843 280 E CB 0.891 30.625 29.700 0.057 0.000 1.062 280 E HN 0.384 nan 8.360 nan 0.000 0.401 281 P HA 0.090 nan 4.420 nan 0.000 0.270 281 P C -0.303 177.042 177.300 0.075 0.000 1.223 281 P CA -0.025 63.179 63.100 0.173 0.000 0.785 281 P CB 0.800 32.605 31.700 0.174 0.000 0.923 282 L N 0.964 122.223 121.223 0.060 0.000 2.344 282 L HA 0.441 4.784 4.340 0.004 0.000 0.272 282 L C 0.929 177.738 176.870 -0.102 0.000 1.035 282 L CA -0.569 54.221 54.840 -0.083 0.000 0.807 282 L CB 1.513 43.498 42.059 -0.122 0.000 1.237 282 L HN 0.508 nan 8.230 nan 0.000 0.442 283 S N -0.209 115.340 115.700 -0.252 0.000 2.566 283 S HA 0.723 5.195 4.470 0.004 0.000 0.298 283 S C -1.632 172.732 174.600 -0.394 0.000 1.083 283 S CA -0.795 57.305 58.200 -0.166 0.000 0.978 283 S CB 1.498 64.662 63.200 -0.060 0.000 1.073 283 S HN 0.461 nan 8.310 nan 0.000 0.491 284 W N 1.068 122.353 121.300 -0.025 0.000 2.739 284 W HA 0.499 5.161 4.660 0.004 0.000 0.331 284 W C 0.132 176.672 176.519 0.035 0.000 1.049 284 W CA -0.598 56.740 57.345 -0.013 0.000 1.234 284 W CB 1.668 31.101 29.460 -0.046 0.000 1.404 284 W HN 0.863 nan 8.180 nan 0.000 0.477 285 T N -0.999 113.707 114.554 0.253 0.000 2.918 285 T HA -0.019 4.334 4.350 0.004 0.000 0.302 285 T C 0.700 175.575 174.700 0.293 0.000 1.045 285 T CA -0.197 62.036 62.100 0.222 0.000 1.114 285 T CB 0.893 69.858 68.868 0.160 0.000 0.965 285 T HN 0.466 nan 8.240 nan 0.000 0.540 286 Y N 2.744 123.149 120.300 0.175 0.000 2.102 286 Y HA -0.301 4.252 4.550 0.004 0.000 0.280 286 Y C 2.095 178.128 175.900 0.222 0.000 1.178 286 Y CA 2.737 60.970 58.100 0.221 0.000 1.146 286 Y CB -0.758 37.801 38.460 0.164 0.000 0.968 286 Y HN 0.937 nan 8.280 nan 0.000 0.504 287 D N -1.229 119.308 120.400 0.227 0.000 2.190 287 D HA -0.239 4.403 4.640 0.004 0.000 0.200 287 D C 1.717 178.045 176.300 0.047 0.000 0.992 287 D CA 1.808 55.873 54.000 0.109 0.000 0.854 287 D CB -0.822 40.056 40.800 0.130 0.000 0.936 287 D HN 0.407 nan 8.370 nan 0.000 0.462 288 N N -1.330 117.441 118.700 0.118 0.000 2.207 288 N HA -0.010 4.733 4.740 0.004 0.000 0.182 288 N C 0.312 175.860 175.510 0.064 0.000 1.020 288 N CA 0.163 53.289 53.050 0.127 0.000 0.858 288 N CB -0.149 38.509 38.487 0.286 0.000 0.991 288 N HN 0.155 nan 8.380 nan 0.000 0.427 289 F N 0.000 119.888 119.950 -0.103 0.000 2.286 289 F HA 0.000 4.529 4.527 0.004 0.000 0.279 289 F CA 0.000 57.886 58.000 -0.189 0.000 1.383 289 F CB 0.000 38.906 39.000 -0.157 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574