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_D DATA FIRST_RESID 2 DATA SEQUENCE AMTGVLRPGH AQVRVLNLEE GIHFYRNVLG LVETGRDDQG RVYFKCWDER DATA SEQUENCE DHSCYIIREA DTAGIDFFGF KVLDKATLEK LDADLQAYGL TTTRIPAGEM DATA SEQUENCE LETGERVRFE LPSGHLIELY AEKTCVGNGI SEVNPAPWNA QREHGIAPIQ DATA SEQUENCE LDHCLLYGPN IAEVQKIFTE VLGFYLVERV LSPDGDSDMG IWLSCSHKVH DATA SEQUENCE DIAFVEYPEK GKLHHCSFLL ESWEQVLRAG DIMSMNEVNV DIGPTRHGVT DATA SEQUENCE RGCTIYAWDP SGNRFETFMG GYHPYPDYEP LSWTYDNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 M N 2.849 122.466 119.600 0.029 0.000 2.066 3 M HA 0.441 4.920 4.480 -0.001 0.000 0.340 3 M C 0.317 176.612 176.300 -0.007 0.000 1.053 3 M CA 0.131 55.437 55.300 0.009 0.000 0.983 3 M CB 0.400 32.999 32.600 -0.002 0.000 1.520 3 M HN 1.077 nan 8.290 nan 0.000 0.428 4 T N -0.103 114.442 114.554 -0.015 0.000 2.718 4 T HA 0.899 5.248 4.350 -0.001 0.000 0.267 4 T C 0.768 175.449 174.700 -0.031 0.000 0.957 4 T CA -0.027 62.062 62.100 -0.017 0.000 1.025 4 T CB 1.190 70.053 68.868 -0.007 0.000 1.355 4 T HN 0.821 nan 8.240 nan 0.000 0.572 5 G N 0.262 109.049 108.800 -0.022 0.000 2.627 5 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.312 5 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.312 5 G C -0.020 174.857 174.900 -0.037 0.000 1.299 5 G CA 0.101 45.187 45.100 -0.022 0.000 0.989 5 G HN 1.501 nan 8.290 nan 0.000 0.547 6 V N 2.220 122.105 119.914 -0.048 0.000 2.479 6 V HA 0.283 4.403 4.120 -0.001 0.000 0.281 6 V C 1.766 177.787 176.094 -0.121 0.000 1.031 6 V CA 0.605 62.867 62.300 -0.063 0.000 1.038 6 V CB 0.889 32.691 31.823 -0.034 0.000 0.981 6 V HN 0.589 nan 8.190 nan 0.000 0.478 7 L N 4.776 125.959 121.223 -0.068 0.000 2.130 7 L HA 0.247 4.586 4.340 -0.001 0.000 0.200 7 L C 1.094 177.942 176.870 -0.036 0.000 1.075 7 L CA 0.911 55.711 54.840 -0.067 0.000 0.768 7 L CB -0.101 41.925 42.059 -0.055 0.000 0.933 7 L HN 0.802 nan 8.230 nan 0.000 0.451 8 R N -1.434 119.103 120.500 0.062 0.000 2.712 8 R HA 0.401 4.740 4.340 -0.001 0.000 0.272 8 R C -3.084 173.394 176.300 0.296 0.000 1.032 8 R CA -1.637 54.550 56.100 0.144 0.000 0.874 8 R CB 0.604 30.924 30.300 0.033 0.000 1.256 8 R HN -0.346 nan 8.270 nan 0.000 0.468 9 P HA 0.101 nan 4.420 nan 0.000 0.267 9 P C -0.092 177.067 177.300 -0.235 0.000 1.209 9 P CA 0.418 63.411 63.100 -0.178 0.000 0.763 9 P CB 1.214 32.867 31.700 -0.079 0.000 0.816 10 G N 2.448 111.033 108.800 -0.359 0.000 2.559 10 G HA2 0.061 4.020 3.960 -0.001 0.000 0.209 10 G HA3 0.061 4.020 3.960 -0.001 0.000 0.209 10 G C 0.030 174.848 174.900 -0.135 0.000 1.151 10 G CA 0.368 45.392 45.100 -0.125 0.000 0.824 10 G HN 0.725 nan 8.290 nan 0.000 0.543 11 H N -2.548 116.347 119.070 -0.291 0.000 3.094 11 H HA 0.633 5.189 4.556 -0.001 0.000 0.335 11 H C -1.657 173.349 175.328 -0.536 0.000 1.254 11 H CA -0.797 55.066 56.048 -0.310 0.000 1.240 11 H CB 1.268 30.938 29.762 -0.152 0.000 1.936 11 H HN 0.243 nan 8.280 nan 0.000 0.536 12 A N 2.396 125.060 122.820 -0.260 0.000 2.343 12 A HA 0.346 4.666 4.320 -0.001 0.000 0.316 12 A C -0.687 176.513 177.584 -0.641 0.000 1.104 12 A CA -0.780 51.059 52.037 -0.330 0.000 0.768 12 A CB 2.076 21.020 19.000 -0.094 0.000 1.213 12 A HN 0.693 nan 8.150 nan 0.000 0.456 13 Q N 2.764 122.064 119.800 -0.833 0.000 2.425 13 Q HA 0.554 4.893 4.340 -0.001 0.000 0.254 13 Q C -1.401 174.187 176.000 -0.687 0.000 1.032 13 Q CA -0.330 54.925 55.803 -0.913 0.000 0.798 13 Q CB 1.120 29.071 28.738 -1.311 0.000 1.210 13 Q HN 0.577 nan 8.270 nan 0.000 0.491 14 V N 3.541 123.088 119.914 -0.612 0.000 2.837 14 V HA 0.478 4.597 4.120 -0.001 0.000 0.310 14 V C 0.148 176.120 176.094 -0.203 0.000 1.059 14 V CA -0.681 61.403 62.300 -0.360 0.000 1.004 14 V CB 1.730 33.361 31.823 -0.321 0.000 1.045 14 V HN 0.732 nan 8.190 nan 0.000 0.465 15 R N 1.572 122.012 120.500 -0.100 0.000 2.312 15 R HA 0.650 4.989 4.340 -0.001 0.000 0.311 15 R C -0.855 175.451 176.300 0.010 0.000 1.004 15 R CA -0.417 55.657 56.100 -0.043 0.000 0.902 15 R CB 1.697 31.979 30.300 -0.029 0.000 1.073 15 R HN 0.660 nan 8.270 nan 0.000 0.457 16 V N 0.674 120.606 119.914 0.030 0.000 2.815 16 V HA 0.325 4.444 4.120 -0.001 0.000 0.314 16 V C 0.514 176.628 176.094 0.035 0.000 1.064 16 V CA -0.939 61.395 62.300 0.057 0.000 0.952 16 V CB 1.705 33.593 31.823 0.109 0.000 1.020 16 V HN 0.550 nan 8.190 nan 0.000 0.439 17 L N 1.484 122.721 121.223 0.024 0.000 2.179 17 L HA 0.293 4.632 4.340 -0.001 0.000 0.208 17 L C 1.136 178.019 176.870 0.021 0.000 1.096 17 L CA 1.226 56.074 54.840 0.013 0.000 0.779 17 L CB -0.675 41.383 42.059 -0.002 0.000 0.922 17 L HN 0.956 nan 8.230 nan 0.000 0.443 18 N N -0.288 118.431 118.700 0.032 0.000 2.576 18 N HA 0.095 4.834 4.740 -0.001 0.000 0.269 18 N C 0.783 176.335 175.510 0.069 0.000 1.058 18 N CA -0.108 52.966 53.050 0.041 0.000 0.860 18 N CB 1.328 39.833 38.487 0.029 0.000 1.249 18 N HN 0.053 nan 8.380 nan 0.000 0.525 19 L N 2.279 123.547 121.223 0.074 0.000 1.978 19 L HA -0.207 4.132 4.340 -0.001 0.000 0.218 19 L C 1.800 178.748 176.870 0.131 0.000 1.075 19 L CA 1.587 56.490 54.840 0.105 0.000 0.767 19 L CB 0.045 42.156 42.059 0.086 0.000 0.890 19 L HN 0.553 nan 8.230 nan 0.000 0.434 20 E N -0.131 120.131 120.200 0.104 0.000 2.097 20 E HA -0.291 4.058 4.350 -0.001 0.000 0.196 20 E C 1.991 178.679 176.600 0.147 0.000 1.000 20 E CA 1.394 57.864 56.400 0.116 0.000 0.804 20 E CB -0.257 29.488 29.700 0.075 0.000 0.740 20 E HN 0.558 nan 8.360 nan 0.000 0.454 21 E N -0.372 119.898 120.200 0.117 0.000 2.153 21 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 21 E C 2.005 178.712 176.600 0.178 0.000 0.988 21 E CA 0.934 57.410 56.400 0.128 0.000 0.811 21 E CB -0.148 29.593 29.700 0.068 0.000 0.746 21 E HN 0.318 nan 8.360 nan 0.000 0.466 22 G N 0.601 109.513 108.800 0.187 0.000 2.408 22 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.215 22 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.215 22 G C 1.533 176.664 174.900 0.386 0.000 1.156 22 G CA 0.103 45.364 45.100 0.268 0.000 0.793 22 G HN 0.126 nan 8.290 nan 0.000 0.535 23 I N -0.006 120.778 120.570 0.356 0.000 2.226 23 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 23 I C 2.547 178.864 176.117 0.333 0.000 1.100 23 I CA 1.304 62.862 61.300 0.430 0.000 1.374 23 I CB -0.329 37.867 38.000 0.327 0.000 1.057 23 I HN 0.271 nan 8.210 nan 0.000 0.413 24 H N 0.736 119.912 119.070 0.177 0.000 2.333 24 H HA -0.220 4.335 4.556 -0.001 0.000 0.302 24 H C 2.267 177.608 175.328 0.023 0.000 1.075 24 H CA 1.788 57.897 56.048 0.101 0.000 1.348 24 H CB -0.190 29.617 29.762 0.075 0.000 1.393 24 H HN 0.286 nan 8.280 nan 0.000 0.509 25 F N 1.098 120.964 119.950 -0.140 0.000 2.043 25 F HA -0.308 4.219 4.527 -0.001 0.000 0.297 25 F C 2.008 177.482 175.800 -0.543 0.000 1.121 25 F CA 1.846 59.626 58.000 -0.367 0.000 1.199 25 F CB -0.839 37.903 39.000 -0.430 0.000 0.968 25 F HN 0.077 nan 8.300 nan 0.000 0.478 26 Y N 0.002 120.112 120.300 -0.316 0.000 2.242 26 Y HA -0.092 4.458 4.550 -0.001 0.000 0.291 26 Y C 2.686 178.158 175.900 -0.713 0.000 1.137 26 Y CA 1.376 59.061 58.100 -0.693 0.000 1.181 26 Y CB -0.618 37.333 38.460 -0.848 0.000 0.989 26 Y HN -0.036 nan 8.280 nan 0.000 0.527 27 R N 0.403 120.738 120.500 -0.275 0.000 2.075 27 R HA -0.040 4.299 4.340 -0.001 0.000 0.226 27 R C 1.108 177.365 176.300 -0.070 0.000 1.114 27 R CA 1.516 57.601 56.100 -0.025 0.000 0.972 27 R CB -0.492 29.939 30.300 0.219 0.000 0.869 27 R HN 0.492 nan 8.270 nan 0.000 0.437 28 N N -1.090 117.421 118.700 -0.316 0.000 2.368 28 N HA 0.008 4.747 4.740 -0.001 0.000 0.178 28 N C 1.410 176.582 175.510 -0.564 0.000 1.076 28 N CA -0.016 52.798 53.050 -0.394 0.000 0.889 28 N CB 0.732 38.915 38.487 -0.507 0.000 1.040 28 N HN -0.110 nan 8.380 nan 0.000 0.463 29 V N 0.545 120.034 119.914 -0.709 0.000 2.484 29 V HA 0.017 4.136 4.120 -0.001 0.000 0.236 29 V C 1.869 177.550 176.094 -0.688 0.000 1.062 29 V CA 0.604 62.477 62.300 -0.711 0.000 1.081 29 V CB -0.370 30.892 31.823 -0.935 0.000 0.751 29 V HN 0.155 nan 8.190 nan 0.000 0.484 30 L N 1.686 122.357 121.223 -0.920 0.000 2.083 30 L HA 0.179 4.518 4.340 -0.001 0.000 0.209 30 L C 1.576 178.169 176.870 -0.461 0.000 1.083 30 L CA 2.144 56.555 54.840 -0.716 0.000 0.752 30 L CB -0.879 40.643 42.059 -0.896 0.000 0.899 30 L HN 0.626 nan 8.230 nan 0.000 0.433 31 G N -1.190 107.371 108.800 -0.399 0.000 2.142 31 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.225 31 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.225 31 G C -0.056 174.810 174.900 -0.055 0.000 1.015 31 G CA 0.207 45.209 45.100 -0.163 0.000 0.716 31 G HN 0.266 nan 8.290 nan 0.000 0.508 32 L N -0.018 121.103 121.223 -0.170 0.000 2.453 32 L HA 0.573 4.912 4.340 -0.001 0.000 0.261 32 L C 0.972 177.939 176.870 0.163 0.000 1.179 32 L CA -0.447 54.359 54.840 -0.056 0.000 0.813 32 L CB 1.489 43.395 42.059 -0.256 0.000 1.110 32 L HN 0.028 nan 8.230 nan 0.000 0.466 33 V N 1.833 121.888 119.914 0.235 0.000 2.370 33 V HA 0.238 4.357 4.120 -0.001 0.000 0.279 33 V C 0.250 176.484 176.094 0.235 0.000 1.029 33 V CA -0.837 61.584 62.300 0.202 0.000 0.870 33 V CB 1.219 33.115 31.823 0.121 0.000 0.984 33 V HN 0.713 nan 8.190 nan 0.000 0.451 34 E N 2.799 123.080 120.200 0.134 0.000 2.316 34 E HA 0.159 4.508 4.350 -0.001 0.000 0.275 34 E C 0.691 177.173 176.600 -0.197 0.000 1.029 34 E CA 0.226 56.488 56.400 -0.230 0.000 0.871 34 E CB 1.117 30.631 29.700 -0.310 0.000 1.022 34 E HN 0.880 nan 8.360 nan 0.000 0.418 35 T N 0.599 114.987 114.554 -0.276 0.000 2.971 35 T HA 0.414 4.763 4.350 -0.001 0.000 0.252 35 T C 0.554 175.127 174.700 -0.211 0.000 1.022 35 T CA 0.069 61.973 62.100 -0.327 0.000 0.980 35 T CB 0.813 69.229 68.868 -0.754 0.000 1.044 35 T HN 0.482 nan 8.240 nan 0.000 0.501 36 G N 0.378 109.092 108.800 -0.143 0.000 2.387 36 G HA2 0.563 4.522 3.960 -0.001 0.000 0.294 36 G HA3 0.563 4.522 3.960 -0.001 0.000 0.294 36 G C -2.121 172.772 174.900 -0.012 0.000 1.509 36 G CA -1.203 43.850 45.100 -0.078 0.000 0.806 36 G HN 0.265 nan 8.290 nan 0.000 0.546 37 R N 0.207 120.694 120.500 -0.022 0.000 2.686 37 R HA 0.564 4.904 4.340 -0.001 0.000 0.283 37 R C -1.331 174.987 176.300 0.029 0.000 0.978 37 R CA -0.927 55.212 56.100 0.064 0.000 0.897 37 R CB 2.358 32.672 30.300 0.023 0.000 1.192 37 R HN 0.757 nan 8.270 nan 0.000 0.457 38 D N -0.267 120.204 120.400 0.118 0.000 2.299 38 D HA 0.045 4.684 4.640 -0.001 0.000 0.243 38 D C 0.140 176.472 176.300 0.054 0.000 0.982 38 D CA -0.898 53.142 54.000 0.065 0.000 0.924 38 D CB 1.064 41.946 40.800 0.136 0.000 1.238 38 D HN 0.569 nan 8.370 nan 0.000 0.484 39 D N -0.689 119.727 120.400 0.026 0.000 2.411 39 D HA -0.198 4.441 4.640 -0.001 0.000 0.226 39 D C 0.849 177.166 176.300 0.029 0.000 0.988 39 D CA 0.986 54.999 54.000 0.021 0.000 0.938 39 D CB -0.214 40.591 40.800 0.009 0.000 0.883 39 D HN 0.458 nan 8.370 nan 0.000 0.525 40 Q N -0.823 119.003 119.800 0.044 0.000 2.282 40 Q HA 0.254 4.593 4.340 -0.001 0.000 0.206 40 Q C 1.328 177.351 176.000 0.038 0.000 0.878 40 Q CA 0.252 56.078 55.803 0.039 0.000 0.944 40 Q CB 0.908 29.673 28.738 0.044 0.000 1.100 40 Q HN 0.469 nan 8.270 nan 0.000 0.509 41 G N 1.573 110.401 108.800 0.046 0.000 2.194 41 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.236 41 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.236 41 G C 0.044 174.971 174.900 0.044 0.000 0.987 41 G CA -0.269 44.856 45.100 0.041 0.000 0.635 41 G HN 0.228 nan 8.290 nan 0.000 0.520 42 R N -0.277 120.252 120.500 0.049 0.000 2.531 42 R HA 0.659 4.998 4.340 -0.001 0.000 0.273 42 R C -0.060 176.280 176.300 0.067 0.000 1.070 42 R CA -0.113 55.989 56.100 0.003 0.000 1.112 42 R CB 1.983 32.217 30.300 -0.110 0.000 1.049 42 R HN 0.385 nan 8.270 nan 0.000 0.508 43 V N 3.379 123.295 119.914 0.004 0.000 2.495 43 V HA 0.395 4.514 4.120 -0.001 0.000 0.298 43 V C -1.445 174.590 176.094 -0.098 0.000 1.031 43 V CA -0.746 61.555 62.300 0.003 0.000 0.871 43 V CB 1.072 32.862 31.823 -0.054 0.000 0.988 43 V HN 0.568 nan 8.190 nan 0.000 0.432 44 Y N 6.583 126.727 120.300 -0.261 0.000 2.326 44 Y HA 0.634 5.183 4.550 -0.001 0.000 0.337 44 Y C -0.178 175.487 175.900 -0.393 0.000 1.023 44 Y CA -0.727 57.261 58.100 -0.188 0.000 1.143 44 Y CB 1.147 39.611 38.460 0.006 0.000 1.183 44 Y HN 0.558 nan 8.280 nan 0.000 0.485 45 F N 2.707 122.716 119.950 0.098 0.000 2.563 45 F HA 0.596 5.122 4.527 -0.001 0.000 0.316 45 F C -0.294 175.545 175.800 0.066 0.000 1.076 45 F CA -1.140 56.893 58.000 0.055 0.000 0.921 45 F CB 2.203 41.223 39.000 0.035 0.000 1.209 45 F HN 0.313 nan 8.300 nan 0.000 0.462 46 K N 1.183 121.732 120.400 0.250 0.000 2.477 46 K HA 0.692 5.011 4.320 -0.001 0.000 0.255 46 K C -1.644 175.043 176.600 0.144 0.000 0.952 46 K CA -0.739 55.648 56.287 0.167 0.000 0.826 46 K CB 1.633 34.184 32.500 0.085 0.000 1.331 46 K HN 0.620 nan 8.250 nan 0.000 0.437 47 C N 3.185 122.550 119.300 0.109 0.000 2.644 47 C HA 0.106 4.565 4.460 -0.001 0.000 0.417 47 C C 1.957 176.954 174.990 0.012 0.000 1.304 47 C CA -0.571 58.477 59.018 0.050 0.000 2.035 47 C CB -0.542 27.198 27.740 0.001 0.000 2.673 47 C HN 1.104 nan 8.230 nan 0.000 0.602 48 W N 2.189 123.497 121.300 0.014 0.000 2.325 48 W HA -0.147 4.513 4.660 -0.001 0.000 0.299 48 W C 1.016 177.531 176.519 -0.008 0.000 1.215 48 W CA 1.870 59.210 57.345 -0.009 0.000 1.244 48 W CB -0.605 28.833 29.460 -0.036 0.000 1.140 48 W HN 0.675 nan 8.180 nan 0.000 0.523 49 D N 0.679 120.515 120.400 -0.940 0.000 2.350 49 D HA 0.010 4.649 4.640 -0.001 0.000 0.213 49 D C 0.469 176.555 176.300 -0.356 0.000 1.031 49 D CA 0.253 53.727 54.000 -0.876 0.000 0.861 49 D CB 0.029 39.921 40.800 -1.514 0.000 0.926 49 D HN 0.243 nan 8.370 nan 0.000 0.520 50 E N -0.396 119.664 120.200 -0.233 0.000 2.397 50 E HA 0.219 4.568 4.350 -0.001 0.000 0.254 50 E C 1.086 177.664 176.600 -0.037 0.000 1.231 50 E CA -0.157 56.182 56.400 -0.102 0.000 0.954 50 E CB 0.972 30.646 29.700 -0.043 0.000 1.024 50 E HN 0.060 nan 8.360 nan 0.000 0.481 51 R N 0.178 120.677 120.500 -0.001 0.000 2.316 51 R HA 0.095 4.434 4.340 -0.001 0.000 0.201 51 R C -0.318 176.016 176.300 0.057 0.000 0.888 51 R CA -0.059 56.057 56.100 0.026 0.000 1.041 51 R CB 0.428 30.741 30.300 0.023 0.000 1.115 51 R HN 0.442 nan 8.270 nan 0.000 0.559 52 D N 0.057 120.503 120.400 0.076 0.000 2.329 52 D HA 0.004 4.643 4.640 -0.001 0.000 0.246 52 D C 0.938 177.327 176.300 0.148 0.000 1.111 52 D CA -0.067 54.008 54.000 0.126 0.000 0.941 52 D CB 0.655 41.550 40.800 0.157 0.000 1.169 52 D HN 0.019 nan 8.370 nan 0.000 0.441 53 H N 0.404 119.524 119.070 0.082 0.000 2.353 53 H HA -0.126 4.429 4.556 -0.001 0.000 0.298 53 H C -0.092 175.309 175.328 0.123 0.000 1.103 53 H CA 1.346 57.439 56.048 0.076 0.000 1.293 53 H CB 0.448 30.234 29.762 0.041 0.000 1.372 53 H HN 0.348 nan 8.280 nan 0.000 0.501 54 S N -1.791 114.085 115.700 0.294 0.000 2.579 54 S HA 0.399 4.868 4.470 -0.001 0.000 0.272 54 S C 0.390 175.126 174.600 0.227 0.000 1.141 54 S CA -0.336 58.022 58.200 0.262 0.000 0.843 54 S CB 1.675 65.120 63.200 0.408 0.000 1.122 54 S HN 0.459 nan 8.310 nan 0.000 0.468 55 C N -0.879 118.547 119.300 0.209 0.000 4.154 55 C HA 0.583 5.042 4.460 -0.001 0.000 0.359 55 C C -0.673 174.447 174.990 0.217 0.000 1.702 55 C CA -0.393 58.735 59.018 0.183 0.000 1.900 55 C CB -1.306 26.527 27.740 0.155 0.000 3.051 55 C HN 0.860 nan 8.230 nan 0.000 0.670 56 Y N 1.285 121.615 120.300 0.049 0.000 2.323 56 Y HA 0.710 5.260 4.550 -0.001 0.000 0.322 56 Y C -1.335 174.525 175.900 -0.067 0.000 1.133 56 Y CA -0.770 57.315 58.100 -0.024 0.000 1.093 56 Y CB 0.986 39.461 38.460 0.025 0.000 1.203 56 Y HN 0.174 nan 8.280 nan 0.000 0.427 57 I N 6.559 126.915 120.570 -0.356 0.000 2.441 57 I HA 0.400 4.570 4.170 -0.001 0.000 0.295 57 I C -0.806 175.109 176.117 -0.336 0.000 0.994 57 I CA -0.565 60.515 61.300 -0.366 0.000 1.144 57 I CB 1.416 39.036 38.000 -0.633 0.000 1.314 57 I HN 0.427 nan 8.210 nan 0.000 0.445 58 I N 5.806 126.312 120.570 -0.107 0.000 2.437 58 I HA 0.585 4.754 4.170 -0.001 0.000 0.298 58 I C -0.152 175.934 176.117 -0.053 0.000 0.984 58 I CA -0.356 60.928 61.300 -0.027 0.000 1.214 58 I CB 1.107 39.230 38.000 0.205 0.000 1.365 58 I HN 0.545 nan 8.210 nan 0.000 0.469 59 R N 4.748 125.222 120.500 -0.044 0.000 2.535 59 R HA 0.337 4.676 4.340 -0.001 0.000 0.274 59 R C -1.143 175.157 176.300 -0.001 0.000 1.090 59 R CA -0.644 55.437 56.100 -0.032 0.000 0.930 59 R CB 1.294 31.549 30.300 -0.075 0.000 1.223 59 R HN 0.682 nan 8.270 nan 0.000 0.441 60 E N 2.522 122.732 120.200 0.017 0.000 2.354 60 E HA 0.559 4.909 4.350 -0.001 0.000 0.269 60 E C -1.249 175.359 176.600 0.012 0.000 1.036 60 E CA 0.015 56.429 56.400 0.023 0.000 0.876 60 E CB 1.299 31.017 29.700 0.030 0.000 1.009 60 E HN 0.675 nan 8.360 nan 0.000 0.416 61 A N 3.340 126.167 122.820 0.011 0.000 2.515 61 A HA 0.183 4.503 4.320 -0.001 0.000 0.292 61 A C -0.687 176.901 177.584 0.007 0.000 1.065 61 A CA -0.550 51.491 52.037 0.008 0.000 0.641 61 A CB 0.526 19.528 19.000 0.003 0.000 1.306 61 A HN 0.697 nan 8.150 nan 0.000 0.441 62 D N 0.503 120.907 120.400 0.006 0.000 2.378 62 D HA 0.153 4.792 4.640 -0.001 0.000 0.222 62 D C 0.818 177.118 176.300 0.001 0.000 0.980 62 D CA 1.900 55.903 54.000 0.004 0.000 0.907 62 D CB -0.172 40.630 40.800 0.004 0.000 0.899 62 D HN 0.851 nan 8.370 nan 0.000 0.527 63 T N -3.758 110.797 114.554 0.002 0.000 2.853 63 T HA 0.702 5.051 4.350 -0.001 0.000 0.311 63 T C -0.597 174.103 174.700 0.000 0.000 1.307 63 T CA -1.036 61.064 62.100 -0.000 0.000 1.019 63 T CB 1.701 70.570 68.868 0.002 0.000 1.264 63 T HN -0.002 nan 8.240 nan 0.000 0.497 64 A N 0.390 123.210 122.820 -0.001 0.000 2.272 64 A HA 0.998 5.317 4.320 -0.001 0.000 0.275 64 A C 0.963 178.550 177.584 0.005 0.000 1.096 64 A CA 0.214 52.255 52.037 0.006 0.000 0.822 64 A CB -0.159 18.845 19.000 0.007 0.000 1.088 64 A HN 2.475 nan 8.150 nan 0.000 0.495 65 G N -1.432 107.372 108.800 0.008 0.000 2.354 65 G HA2 0.292 4.251 3.960 -0.001 0.000 0.582 65 G HA3 0.292 4.251 3.960 -0.001 0.000 0.582 65 G C -0.913 173.973 174.900 -0.023 0.000 1.316 65 G CA -0.274 44.826 45.100 0.000 0.000 0.995 65 G HN 1.449 nan 8.290 nan 0.000 0.573 66 I N 0.382 120.940 120.570 -0.020 0.000 2.392 66 I HA 0.454 4.624 4.170 -0.001 0.000 0.295 66 I C 0.524 176.621 176.117 -0.034 0.000 0.985 66 I CA -1.003 60.263 61.300 -0.057 0.000 1.221 66 I CB 1.304 39.288 38.000 -0.027 0.000 1.366 66 I HN 0.578 nan 8.210 nan 0.000 0.467 67 D N 6.651 126.979 120.400 -0.120 0.000 2.149 67 D HA 0.082 4.721 4.640 -0.001 0.000 0.206 67 D C -0.342 176.068 176.300 0.183 0.000 0.967 67 D CA 1.676 55.674 54.000 -0.004 0.000 0.848 67 D CB 0.218 40.967 40.800 -0.084 0.000 0.998 67 D HN 0.445 nan 8.370 nan 0.000 0.474 68 F N -2.480 117.475 119.950 0.008 0.000 2.858 68 F HA 0.534 5.060 4.527 -0.001 0.000 0.319 68 F C -1.815 174.068 175.800 0.138 0.000 1.166 68 F CA -1.682 56.356 58.000 0.063 0.000 0.899 68 F CB 1.185 40.200 39.000 0.025 0.000 1.332 68 F HN -0.244 nan 8.300 nan 0.000 0.461 69 F N 0.959 121.045 119.950 0.228 0.000 2.562 69 F HA 0.785 5.311 4.527 -0.001 0.000 0.319 69 F C -0.324 175.534 175.800 0.096 0.000 1.154 69 F CA -0.583 57.449 58.000 0.055 0.000 0.931 69 F CB 1.869 40.821 39.000 -0.080 0.000 1.198 69 F HN 0.935 nan 8.300 nan 0.000 0.444 70 G N 4.113 112.796 108.800 -0.195 0.000 2.473 70 G HA2 0.649 4.608 3.960 -0.001 0.000 0.321 70 G HA3 0.649 4.608 3.960 -0.001 0.000 0.321 70 G C -2.047 172.546 174.900 -0.511 0.000 1.200 70 G CA -0.562 44.441 45.100 -0.162 0.000 0.963 70 G HN 0.455 nan 8.290 nan 0.000 0.483 71 F N -0.297 119.627 119.950 -0.043 0.000 2.532 71 F HA 0.510 5.036 4.527 -0.001 0.000 0.321 71 F C 0.459 176.002 175.800 -0.428 0.000 1.089 71 F CA -0.861 57.067 58.000 -0.119 0.000 0.926 71 F CB 2.779 41.832 39.000 0.088 0.000 1.168 71 F HN 0.327 nan 8.300 nan 0.000 0.459 72 K N 2.520 122.678 120.400 -0.403 0.000 2.174 72 K HA 0.673 4.993 4.320 -0.001 0.000 0.275 72 K C -0.807 175.628 176.600 -0.275 0.000 1.015 72 K CA -0.562 55.267 56.287 -0.764 0.000 0.933 72 K CB 1.147 33.294 32.500 -0.589 0.000 1.025 72 K HN 0.570 nan 8.250 nan 0.000 0.463 73 V N 1.757 121.527 119.914 -0.239 0.000 3.177 73 V HA 0.300 4.419 4.120 -0.001 0.000 0.319 73 V C 1.111 177.156 176.094 -0.081 0.000 1.125 73 V CA -0.936 61.304 62.300 -0.100 0.000 1.029 73 V CB 1.187 32.979 31.823 -0.050 0.000 1.119 73 V HN 0.875 nan 8.190 nan 0.000 0.452 74 L N 1.299 122.494 121.223 -0.046 0.000 1.956 74 L HA 0.067 4.407 4.340 -0.001 0.000 0.216 74 L C 0.692 177.550 176.870 -0.020 0.000 1.073 74 L CA 2.795 57.617 54.840 -0.030 0.000 0.762 74 L CB -0.822 41.226 42.059 -0.018 0.000 0.889 74 L HN 1.209 nan 8.230 nan 0.000 0.433 75 D N -4.657 115.736 120.400 -0.012 0.000 2.643 75 D HA 0.163 4.802 4.640 -0.001 0.000 0.283 75 D C 0.393 176.698 176.300 0.008 0.000 1.242 75 D CA -0.533 53.468 54.000 0.001 0.000 0.863 75 D CB 0.753 41.556 40.800 0.005 0.000 1.382 75 D HN -0.080 nan 8.370 nan 0.000 0.444 76 K N -0.318 120.092 120.400 0.017 0.000 2.103 76 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 76 K C 1.863 178.474 176.600 0.019 0.000 1.048 76 K CA 1.696 57.997 56.287 0.024 0.000 0.930 76 K CB -0.436 32.080 32.500 0.027 0.000 0.716 76 K HN 0.468 nan 8.250 nan 0.000 0.444 77 A N 0.278 123.106 122.820 0.014 0.000 1.877 77 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 77 A C 2.142 179.732 177.584 0.010 0.000 1.186 77 A CA 2.207 54.251 52.037 0.011 0.000 0.620 77 A CB -1.009 17.996 19.000 0.008 0.000 0.822 77 A HN 0.416 nan 8.150 nan 0.000 0.443 78 T N -0.025 114.533 114.554 0.007 0.000 2.929 78 T HA -0.085 4.265 4.350 -0.001 0.000 0.271 78 T C 1.729 176.435 174.700 0.009 0.000 1.085 78 T CA 1.321 63.423 62.100 0.004 0.000 1.125 78 T CB -0.259 68.608 68.868 -0.002 0.000 0.874 78 T HN 0.313 nan 8.240 nan 0.000 0.494 79 L N 1.447 122.680 121.223 0.016 0.000 2.023 79 L HA 0.027 4.366 4.340 -0.001 0.000 0.205 79 L C 2.337 179.224 176.870 0.027 0.000 1.073 79 L CA 1.791 56.648 54.840 0.029 0.000 0.745 79 L CB -0.581 41.503 42.059 0.041 0.000 0.900 79 L HN -0.018 nan 8.230 nan 0.000 0.435 80 E N 0.238 120.452 120.200 0.023 0.000 2.077 80 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 80 E C 2.098 178.703 176.600 0.009 0.000 0.989 80 E CA 1.482 57.893 56.400 0.018 0.000 0.800 80 E CB -0.381 29.329 29.700 0.016 0.000 0.746 80 E HN 0.493 nan 8.360 nan 0.000 0.452 81 K N 1.114 121.518 120.400 0.006 0.000 2.020 81 K HA -0.172 4.147 4.320 -0.001 0.000 0.212 81 K C 1.948 178.543 176.600 -0.009 0.000 1.050 81 K CA 1.206 57.492 56.287 -0.000 0.000 0.929 81 K CB -0.513 31.987 32.500 0.000 0.000 0.714 81 K HN 0.000 nan 8.250 nan 0.000 0.443 82 L N 1.601 122.818 121.223 -0.009 0.000 2.141 82 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 82 L C 2.115 178.960 176.870 -0.042 0.000 1.094 82 L CA 1.885 56.709 54.840 -0.028 0.000 0.763 82 L CB -1.180 40.872 42.059 -0.012 0.000 0.908 82 L HN 0.442 nan 8.230 nan 0.000 0.437 83 D N -0.263 120.130 120.400 -0.011 0.000 2.084 83 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 83 D C 2.168 178.450 176.300 -0.030 0.000 0.990 83 D CA 1.525 55.520 54.000 -0.009 0.000 0.826 83 D CB 0.163 40.975 40.800 0.019 0.000 0.971 83 D HN 0.209 nan 8.370 nan 0.000 0.453 84 A N 0.611 123.421 122.820 -0.017 0.000 1.908 84 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 84 A C 1.956 179.526 177.584 -0.024 0.000 1.181 84 A CA 2.061 54.089 52.037 -0.016 0.000 0.627 84 A CB -0.578 18.418 19.000 -0.007 0.000 0.818 84 A HN 0.241 nan 8.150 nan 0.000 0.445 85 D N -0.007 120.373 120.400 -0.034 0.000 2.117 85 D HA -0.087 4.552 4.640 -0.001 0.000 0.198 85 D C 1.974 178.242 176.300 -0.055 0.000 0.982 85 D CA 0.923 54.903 54.000 -0.033 0.000 0.828 85 D CB -0.398 40.377 40.800 -0.042 0.000 0.967 85 D HN 0.442 nan 8.370 nan 0.000 0.464 86 L N 0.624 121.766 121.223 -0.134 0.000 2.042 86 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 86 L C 2.618 179.418 176.870 -0.118 0.000 1.076 86 L CA 1.284 55.980 54.840 -0.241 0.000 0.749 86 L CB -0.288 41.521 42.059 -0.418 0.000 0.893 86 L HN 0.027 nan 8.230 nan 0.000 0.432 87 Q N -0.728 119.029 119.800 -0.072 0.000 2.046 87 Q HA -0.176 4.164 4.340 -0.001 0.000 0.200 87 Q C 2.424 178.421 176.000 -0.005 0.000 0.975 87 Q CA 1.471 57.255 55.803 -0.032 0.000 0.836 87 Q CB -0.249 28.476 28.738 -0.021 0.000 0.896 87 Q HN 0.561 nan 8.270 nan 0.000 0.428 88 A N 0.047 122.868 122.820 0.002 0.000 2.032 88 A HA -0.236 4.083 4.320 -0.001 0.000 0.221 88 A C 1.806 179.401 177.584 0.020 0.000 1.165 88 A CA 1.372 53.413 52.037 0.007 0.000 0.645 88 A CB -0.752 18.255 19.000 0.011 0.000 0.807 88 A HN 0.542 nan 8.150 nan 0.000 0.453 89 Y N -0.624 119.622 120.300 -0.090 0.000 2.373 89 Y HA 0.227 4.776 4.550 -0.001 0.000 0.293 89 Y C 1.670 177.521 175.900 -0.082 0.000 1.129 89 Y CA 1.445 59.489 58.100 -0.093 0.000 1.226 89 Y CB 0.161 38.541 38.460 -0.133 0.000 1.000 89 Y HN 0.445 nan 8.280 nan 0.000 0.549 90 G N -0.505 108.308 108.800 0.021 0.000 2.234 90 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.153 90 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.153 90 G C -0.445 174.466 174.900 0.019 0.000 1.013 90 G CA -0.088 44.997 45.100 -0.024 0.000 0.712 90 G HN 0.188 nan 8.290 nan 0.000 0.491 91 L N 2.151 123.387 121.223 0.023 0.000 2.343 91 L HA 0.637 4.976 4.340 -0.001 0.000 0.275 91 L C 0.936 177.807 176.870 0.001 0.000 1.056 91 L CA -0.523 54.316 54.840 -0.002 0.000 0.804 91 L CB 1.602 43.590 42.059 -0.118 0.000 1.203 91 L HN 0.244 nan 8.230 nan 0.000 0.440 92 T N -1.684 112.894 114.554 0.040 0.000 2.729 92 T HA 0.260 4.609 4.350 -0.001 0.000 0.296 92 T C 0.118 174.865 174.700 0.078 0.000 0.928 92 T CA -0.592 61.535 62.100 0.046 0.000 1.045 92 T CB 0.684 69.581 68.868 0.047 0.000 0.902 92 T HN 0.472 nan 8.240 nan 0.000 0.500 93 T N 3.715 118.305 114.554 0.060 0.000 2.845 93 T HA 0.525 4.874 4.350 -0.001 0.000 0.288 93 T C 0.087 174.831 174.700 0.074 0.000 0.980 93 T CA -0.299 61.855 62.100 0.090 0.000 1.071 93 T CB 0.966 69.866 68.868 0.054 0.000 0.941 93 T HN 0.782 nan 8.240 nan 0.000 0.487 94 T N 2.933 117.537 114.554 0.084 0.000 2.908 94 T HA 0.578 4.927 4.350 -0.001 0.000 0.290 94 T C -0.457 174.267 174.700 0.041 0.000 1.034 94 T CA -0.829 61.298 62.100 0.046 0.000 1.010 94 T CB 1.497 70.381 68.868 0.028 0.000 1.068 94 T HN 0.329 nan 8.240 nan 0.000 0.481 95 R N 2.287 122.801 120.500 0.024 0.000 2.352 95 R HA 0.472 4.811 4.340 -0.001 0.000 0.304 95 R C -1.272 175.030 176.300 0.003 0.000 1.104 95 R CA -0.670 55.443 56.100 0.022 0.000 0.991 95 R CB -0.717 29.599 30.300 0.027 0.000 1.140 95 R HN 0.445 nan 8.270 nan 0.000 0.540 96 I N 7.110 127.671 120.570 -0.015 0.000 2.581 96 I HA 0.136 4.305 4.170 -0.001 0.000 0.285 96 I C -1.616 174.494 176.117 -0.012 0.000 1.129 96 I CA -1.807 59.472 61.300 -0.034 0.000 1.397 96 I CB 0.287 38.239 38.000 -0.081 0.000 1.399 96 I HN 0.521 nan 8.210 nan 0.000 0.537 97 P HA 0.007 nan 4.420 nan 0.000 0.266 97 P C -0.432 176.867 177.300 -0.002 0.000 1.193 97 P CA -0.333 62.766 63.100 -0.002 0.000 0.770 97 P CB 0.463 32.161 31.700 -0.004 0.000 0.836 98 A N 2.177 125.000 122.820 0.004 0.000 2.531 98 A HA 0.387 4.706 4.320 -0.001 0.000 0.236 98 A C 1.599 179.175 177.584 -0.012 0.000 1.062 98 A CA 0.846 52.884 52.037 0.001 0.000 0.760 98 A CB -1.379 17.625 19.000 0.007 0.000 0.995 98 A HN 0.912 nan 8.150 nan 0.000 0.501 99 G N 0.305 109.091 108.800 -0.023 0.000 2.253 99 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.251 99 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.251 99 G C 1.048 175.933 174.900 -0.025 0.000 0.998 99 G CA 0.839 45.917 45.100 -0.036 0.000 0.621 99 G HN 0.848 nan 8.290 nan 0.000 0.524 100 E N 0.111 120.303 120.200 -0.014 0.000 2.160 100 E HA -0.021 4.328 4.350 -0.001 0.000 0.195 100 E C 1.275 177.889 176.600 0.025 0.000 0.991 100 E CA 0.900 57.298 56.400 -0.003 0.000 0.810 100 E CB -0.086 29.605 29.700 -0.016 0.000 0.742 100 E HN 0.640 nan 8.360 nan 0.000 0.466 101 M N 0.711 120.328 119.600 0.028 0.000 2.508 101 M HA 0.281 4.760 4.480 -0.001 0.000 0.327 101 M C -0.220 176.092 176.300 0.020 0.000 1.160 101 M CA -0.736 54.635 55.300 0.117 0.000 0.980 101 M CB 2.026 34.682 32.600 0.093 0.000 1.693 101 M HN -0.155 nan 8.290 nan 0.000 0.452 102 L N 3.158 124.332 121.223 -0.082 0.000 2.514 102 L HA -0.023 4.316 4.340 -0.001 0.000 0.280 102 L C 0.819 177.415 176.870 -0.457 0.000 1.223 102 L CA 0.041 54.620 54.840 -0.436 0.000 0.864 102 L CB 0.066 41.544 42.059 -0.968 0.000 1.118 102 L HN 0.781 nan 8.230 nan 0.000 0.494 103 E N 0.112 120.070 120.200 -0.404 0.000 2.604 103 E HA -0.203 4.146 4.350 -0.001 0.000 0.255 103 E C -0.231 176.258 176.600 -0.185 0.000 1.164 103 E CA 1.036 57.231 56.400 -0.341 0.000 0.737 103 E CB -1.681 27.652 29.700 -0.611 0.000 1.317 103 E HN 0.735 nan 8.360 nan 0.000 0.417 104 T N -0.131 114.349 114.554 -0.124 0.000 2.812 104 T HA 0.542 4.891 4.350 -0.001 0.000 0.282 104 T C 0.721 175.406 174.700 -0.026 0.000 0.990 104 T CA -0.135 61.925 62.100 -0.067 0.000 0.960 104 T CB 1.997 70.813 68.868 -0.087 0.000 0.948 104 T HN 0.232 nan 8.240 nan 0.000 0.438 105 G N 1.725 110.540 108.800 0.026 0.000 2.647 105 G HA2 0.324 4.283 3.960 -0.001 0.000 0.271 105 G HA3 0.324 4.283 3.960 -0.001 0.000 0.271 105 G C 0.097 175.028 174.900 0.052 0.000 1.300 105 G CA -0.605 44.525 45.100 0.050 0.000 0.997 105 G HN 0.859 nan 8.290 nan 0.000 0.533 106 E N -0.949 119.286 120.200 0.059 0.000 2.392 106 E HA 0.356 4.705 4.350 -0.001 0.000 0.259 106 E C -0.023 176.635 176.600 0.097 0.000 1.108 106 E CA -0.375 56.057 56.400 0.054 0.000 0.916 106 E CB 0.630 30.356 29.700 0.043 0.000 0.989 106 E HN 0.623 nan 8.360 nan 0.000 0.432 107 R N 0.144 120.692 120.500 0.079 0.000 2.725 107 R HA 0.459 4.798 4.340 -0.001 0.000 0.277 107 R C -1.379 174.974 176.300 0.087 0.000 0.987 107 R CA -1.016 55.158 56.100 0.124 0.000 0.901 107 R CB 1.417 31.803 30.300 0.143 0.000 1.207 107 R HN 0.338 nan 8.270 nan 0.000 0.463 108 V N 3.221 123.209 119.914 0.123 0.000 2.389 108 V HA 0.311 4.430 4.120 -0.001 0.000 0.264 108 V C 0.458 176.648 176.094 0.159 0.000 1.049 108 V CA -0.341 62.038 62.300 0.131 0.000 0.932 108 V CB 0.583 32.496 31.823 0.151 0.000 1.011 108 V HN 0.655 nan 8.190 nan 0.000 0.475 109 R N 5.001 125.566 120.500 0.108 0.000 2.604 109 R HA 0.779 5.118 4.340 -0.001 0.000 0.287 109 R C -1.123 175.288 176.300 0.186 0.000 0.970 109 R CA -0.431 55.697 56.100 0.048 0.000 0.946 109 R CB 1.666 31.919 30.300 -0.080 0.000 1.127 109 R HN 0.643 nan 8.270 nan 0.000 0.473 110 F N -0.863 119.105 119.950 0.029 0.000 2.779 110 F HA 0.487 5.013 4.527 -0.001 0.000 0.316 110 F C -1.560 174.277 175.800 0.061 0.000 1.164 110 F CA -1.138 56.880 58.000 0.030 0.000 0.924 110 F CB 1.342 40.349 39.000 0.012 0.000 1.348 110 F HN 0.482 nan 8.300 nan 0.000 0.467 111 E N 1.641 122.028 120.200 0.312 0.000 2.222 111 E HA 0.599 4.948 4.350 -0.001 0.000 0.267 111 E C -1.630 175.151 176.600 0.302 0.000 0.884 111 E CA -0.789 55.732 56.400 0.201 0.000 0.764 111 E CB 1.940 31.720 29.700 0.134 0.000 1.169 111 E HN 0.766 nan 8.360 nan 0.000 0.413 112 L N 4.882 126.261 121.223 0.260 0.000 2.439 112 L HA 0.317 4.656 4.340 -0.001 0.000 0.259 112 L C -1.703 175.266 176.870 0.165 0.000 1.129 112 L CA -1.917 53.071 54.840 0.248 0.000 0.803 112 L CB 0.754 42.969 42.059 0.260 0.000 1.161 112 L HN 0.545 nan 8.230 nan 0.000 0.462 113 P HA -0.125 nan 4.420 nan 0.000 0.222 113 P C 1.169 178.523 177.300 0.089 0.000 1.147 113 P CA 0.906 64.057 63.100 0.085 0.000 0.790 113 P CB 0.207 31.943 31.700 0.060 0.000 0.780 114 S N -2.129 113.652 115.700 0.135 0.000 2.603 114 S HA 0.217 4.686 4.470 -0.001 0.000 0.220 114 S C 1.595 176.267 174.600 0.120 0.000 0.967 114 S CA 0.452 58.774 58.200 0.204 0.000 0.920 114 S CB -1.135 62.297 63.200 0.388 0.000 0.773 114 S HN 0.252 nan 8.310 nan 0.000 0.529 115 G N 0.726 109.579 108.800 0.088 0.000 2.137 115 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.237 115 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.237 115 G C -0.287 174.541 174.900 -0.120 0.000 1.002 115 G CA 0.097 45.182 45.100 -0.025 0.000 0.702 115 G HN 0.721 nan 8.290 nan 0.000 0.515 116 H N -0.963 118.197 119.070 0.150 0.000 2.479 116 H HA 0.669 5.225 4.556 -0.001 0.000 0.335 116 H C 0.623 176.022 175.328 0.118 0.000 1.142 116 H CA -0.676 55.465 56.048 0.156 0.000 1.234 116 H CB 1.238 31.137 29.762 0.229 0.000 1.503 116 H HN 0.188 nan 8.280 nan 0.000 0.510 117 L N 3.833 125.186 121.223 0.217 0.000 2.281 117 L HA 0.271 4.610 4.340 -0.001 0.000 0.285 117 L C -0.553 176.381 176.870 0.106 0.000 1.074 117 L CA -0.314 54.594 54.840 0.114 0.000 0.817 117 L CB 0.385 42.532 42.059 0.147 0.000 1.168 117 L HN 0.408 nan 8.230 nan 0.000 0.434 118 I N 3.022 123.479 120.570 -0.188 0.000 2.569 118 I HA 0.449 4.618 4.170 -0.001 0.000 0.296 118 I C -0.092 175.827 176.117 -0.330 0.000 1.028 118 I CA -0.540 60.637 61.300 -0.205 0.000 1.082 118 I CB 2.023 39.813 38.000 -0.349 0.000 1.264 118 I HN 0.647 nan 8.210 nan 0.000 0.429 119 E N 4.424 124.638 120.200 0.023 0.000 2.299 119 E HA 0.714 5.063 4.350 -0.001 0.000 0.265 119 E C -1.556 175.192 176.600 0.246 0.000 0.911 119 E CA -0.973 55.481 56.400 0.090 0.000 0.789 119 E CB 3.042 32.823 29.700 0.135 0.000 1.246 119 E HN 0.142 nan 8.360 nan 0.000 0.427 120 L N 2.055 123.426 121.223 0.246 0.000 2.409 120 L HA 0.431 4.771 4.340 -0.001 0.000 0.272 120 L C -1.385 175.634 176.870 0.248 0.000 0.980 120 L CA -0.751 54.229 54.840 0.235 0.000 0.826 120 L CB 1.081 43.267 42.059 0.212 0.000 1.268 120 L HN 0.515 nan 8.230 nan 0.000 0.407 121 Y N 0.976 121.313 120.300 0.062 0.000 2.562 121 Y HA 0.829 5.379 4.550 -0.001 0.000 0.345 121 Y C 0.003 175.928 175.900 0.041 0.000 1.045 121 Y CA -0.805 57.321 58.100 0.044 0.000 1.028 121 Y CB 1.492 39.974 38.460 0.036 0.000 1.297 121 Y HN 0.446 nan 8.280 nan 0.000 0.463 122 A N 0.835 123.720 122.820 0.108 0.000 2.055 122 A HA 0.326 4.645 4.320 -0.001 0.000 0.205 122 A C 0.053 177.695 177.584 0.095 0.000 1.235 122 A CA 0.170 52.218 52.037 0.018 0.000 0.822 122 A CB -0.042 18.980 19.000 0.036 0.000 0.903 122 A HN 0.785 nan 8.150 nan 0.000 0.473 123 E N -0.261 120.073 120.200 0.224 0.000 2.199 123 E HA 0.614 4.963 4.350 -0.001 0.000 0.269 123 E C -0.988 175.778 176.600 0.277 0.000 0.899 123 E CA -0.576 55.944 56.400 0.200 0.000 0.772 123 E CB 2.002 31.771 29.700 0.116 0.000 1.155 123 E HN 0.233 nan 8.360 nan 0.000 0.408 124 K N 1.482 122.010 120.400 0.214 0.000 2.569 124 K HA 0.194 4.513 4.320 -0.001 0.000 0.259 124 K C -1.143 175.533 176.600 0.126 0.000 0.932 124 K CA -0.444 55.947 56.287 0.174 0.000 0.833 124 K CB 1.911 34.597 32.500 0.310 0.000 1.340 124 K HN 0.487 nan 8.250 nan 0.000 0.429 125 T N 1.499 116.100 114.554 0.077 0.000 2.937 125 T HA -0.058 4.291 4.350 -0.001 0.000 0.316 125 T C -0.031 174.737 174.700 0.113 0.000 1.079 125 T CA 0.112 62.257 62.100 0.075 0.000 1.131 125 T CB 0.229 69.119 68.868 0.037 0.000 1.000 125 T HN 0.587 nan 8.240 nan 0.000 0.549 126 C N 5.458 124.809 119.300 0.086 0.000 2.288 126 C HA 0.451 4.911 4.460 -0.001 0.000 0.328 126 C C 1.805 176.837 174.990 0.070 0.000 1.071 126 C CA -0.689 58.376 59.018 0.079 0.000 1.594 126 C CB -2.084 25.691 27.740 0.059 0.000 1.700 126 C HN 0.841 nan 8.230 nan 0.000 0.436 127 V N 3.698 123.662 119.914 0.084 0.000 3.078 127 V HA 0.390 4.509 4.120 -0.001 0.000 0.265 127 V C 1.374 177.496 176.094 0.046 0.000 1.122 127 V CA 1.333 63.672 62.300 0.064 0.000 1.141 127 V CB -1.637 30.223 31.823 0.061 0.000 0.735 127 V HN 1.710 nan 8.190 nan 0.000 0.498 128 G N 1.750 110.578 108.800 0.047 0.000 2.760 128 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 128 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 128 G C 0.029 174.958 174.900 0.049 0.000 1.359 128 G CA 0.100 45.226 45.100 0.043 0.000 0.861 128 G HN 1.142 nan 8.290 nan 0.000 0.541 129 N N -0.199 118.538 118.700 0.062 0.000 2.238 129 N HA 0.408 5.147 4.740 -0.001 0.000 0.222 129 N C 1.494 177.083 175.510 0.131 0.000 1.133 129 N CA 0.531 53.644 53.050 0.106 0.000 0.854 129 N CB 0.804 39.359 38.487 0.112 0.000 1.041 129 N HN 2.299 nan 8.380 nan 0.000 0.510 130 G N 0.785 109.630 108.800 0.074 0.000 2.184 130 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.264 130 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.264 130 G C -0.048 174.874 174.900 0.037 0.000 0.975 130 G CA 0.415 45.542 45.100 0.046 0.000 0.642 130 G HN 0.397 nan 8.290 nan 0.000 0.536 131 I N 0.650 121.255 120.570 0.059 0.000 2.648 131 I HA 0.531 4.700 4.170 -0.001 0.000 0.304 131 I C 1.019 177.162 176.117 0.042 0.000 1.009 131 I CA -0.831 60.499 61.300 0.050 0.000 1.114 131 I CB 1.853 39.901 38.000 0.078 0.000 1.293 131 I HN 0.119 nan 8.210 nan 0.000 0.449 132 S N 1.882 117.604 115.700 0.036 0.000 2.576 132 S HA 0.029 4.499 4.470 -0.001 0.000 0.272 132 S C 0.850 175.471 174.600 0.035 0.000 1.352 132 S CA 0.076 58.295 58.200 0.032 0.000 1.021 132 S CB 0.541 63.759 63.200 0.029 0.000 0.887 132 S HN 0.676 nan 8.310 nan 0.000 0.542 133 E N 0.848 121.066 120.200 0.030 0.000 2.479 133 E HA 0.148 4.497 4.350 -0.001 0.000 0.193 133 E C -0.707 175.909 176.600 0.028 0.000 1.049 133 E CA 0.086 56.503 56.400 0.029 0.000 0.870 133 E CB 0.580 30.296 29.700 0.026 0.000 0.944 133 E HN 0.353 nan 8.360 nan 0.000 0.492 134 V N 2.491 122.421 119.914 0.027 0.000 2.483 134 V HA 0.123 4.243 4.120 -0.001 0.000 0.297 134 V C -0.459 175.652 176.094 0.029 0.000 1.027 134 V CA -1.161 61.155 62.300 0.026 0.000 0.855 134 V CB 1.525 33.361 31.823 0.022 0.000 0.995 134 V HN 0.230 nan 8.190 nan 0.000 0.424 135 N N 3.135 121.853 118.700 0.030 0.000 2.667 135 N HA -0.118 4.621 4.740 -0.001 0.000 0.263 135 N C -2.042 173.491 175.510 0.039 0.000 1.038 135 N CA 0.414 53.484 53.050 0.033 0.000 0.749 135 N CB -0.834 37.671 38.487 0.030 0.000 0.892 135 N HN 0.590 nan 8.380 nan 0.000 0.546 136 P HA 0.114 nan 4.420 nan 0.000 0.263 136 P C 0.253 177.588 177.300 0.058 0.000 1.195 136 P CA 0.051 63.182 63.100 0.051 0.000 0.762 136 P CB 0.527 32.261 31.700 0.057 0.000 0.799 137 A N 6.906 129.761 122.820 0.058 0.000 2.536 137 A HA 0.107 4.426 4.320 -0.001 0.000 0.234 137 A C -0.397 177.243 177.584 0.093 0.000 1.076 137 A CA -0.568 51.513 52.037 0.073 0.000 0.769 137 A CB -0.972 18.072 19.000 0.073 0.000 1.020 137 A HN 0.527 nan 8.150 nan 0.000 0.508 138 P HA 0.007 nan 4.420 nan 0.000 0.222 138 P C -0.040 177.394 177.300 0.222 0.000 1.153 138 P CA 0.968 64.155 63.100 0.144 0.000 0.798 138 P CB 0.205 31.980 31.700 0.125 0.000 0.796 139 W N 0.839 122.139 121.300 -0.000 0.000 2.950 139 W HA 0.546 5.205 4.660 -0.001 0.000 0.340 139 W C -1.300 175.185 176.519 -0.057 0.000 1.139 139 W CA -0.455 56.873 57.345 -0.029 0.000 1.188 139 W CB 1.629 31.069 29.460 -0.033 0.000 1.426 139 W HN -0.282 nan 8.180 nan 0.000 0.531 140 N N 2.332 120.477 118.700 -0.924 0.000 2.405 140 N HA 0.348 5.087 4.740 -0.001 0.000 0.274 140 N C -0.302 174.349 175.510 -1.432 0.000 1.170 140 N CA 0.191 52.723 53.050 -0.864 0.000 0.848 140 N CB 2.067 40.229 38.487 -0.542 0.000 1.629 140 N HN 0.596 nan 8.380 nan 0.000 0.481 141 A N 2.337 124.568 122.820 -0.982 0.000 2.066 141 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 141 A C 1.758 178.986 177.584 -0.593 0.000 1.157 141 A CA 1.292 52.858 52.037 -0.785 0.000 0.670 141 A CB -0.275 18.518 19.000 -0.345 0.000 0.804 141 A HN 0.819 nan 8.150 nan 0.000 0.453 142 Q N -0.936 118.487 119.800 -0.628 0.000 2.119 142 Q HA -0.093 4.246 4.340 -0.001 0.000 0.201 142 Q C 2.232 177.720 176.000 -0.854 0.000 0.972 142 Q CA 0.773 56.236 55.803 -0.567 0.000 0.847 142 Q CB -0.154 28.300 28.738 -0.474 0.000 0.903 142 Q HN 0.425 nan 8.270 nan 0.000 0.433 143 R N 1.170 120.884 120.500 -1.310 0.000 2.178 143 R HA -0.204 4.135 4.340 -0.001 0.000 0.257 143 R C 0.550 176.540 176.300 -0.516 0.000 1.163 143 R CA 1.569 56.941 56.100 -1.213 0.000 0.981 143 R CB -0.001 29.707 30.300 -0.985 0.000 0.878 143 R HN 0.427 nan 8.270 nan 0.000 0.454 144 E N -1.121 118.844 120.200 -0.392 0.000 2.558 144 E HA -0.008 4.341 4.350 -0.001 0.000 0.205 144 E C -0.637 175.892 176.600 -0.117 0.000 1.006 144 E CA -0.173 56.130 56.400 -0.161 0.000 0.961 144 E CB 0.285 29.968 29.700 -0.028 0.000 1.044 144 E HN 0.246 nan 8.360 nan 0.000 0.465 145 H N 0.770 119.710 119.070 -0.217 0.000 2.846 145 H HA 0.338 4.893 4.556 -0.001 0.000 0.278 145 H C 0.750 175.988 175.328 -0.150 0.000 1.117 145 H CA 0.887 56.837 56.048 -0.162 0.000 1.406 145 H CB -0.122 29.541 29.762 -0.164 0.000 1.445 145 H HN 0.296 nan 8.280 nan 0.000 0.469 146 G N 3.958 112.420 108.800 -0.564 0.000 2.601 146 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.252 146 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.252 146 G C 1.149 175.897 174.900 -0.254 0.000 1.294 146 G CA 0.044 44.870 45.100 -0.456 0.000 0.912 146 G HN 0.643 nan 8.290 nan 0.000 0.574 147 I N 1.536 121.965 120.570 -0.234 0.000 2.286 147 I HA 0.126 4.295 4.170 -0.001 0.000 0.248 147 I C 2.194 178.277 176.117 -0.057 0.000 1.115 147 I CA 1.486 62.705 61.300 -0.135 0.000 1.392 147 I CB -0.860 37.055 38.000 -0.141 0.000 1.065 147 I HN 2.068 nan 8.210 nan 0.000 0.418 148 A N 1.349 124.137 122.820 -0.052 0.000 2.018 148 A HA -0.140 4.180 4.320 -0.001 0.000 0.263 148 A C -2.072 175.662 177.584 0.251 0.000 1.361 148 A CA -0.156 51.962 52.037 0.136 0.000 0.737 148 A CB -1.838 17.230 19.000 0.113 0.000 1.189 148 A HN 0.299 nan 8.150 nan 0.000 0.304 149 P HA 0.414 nan 4.420 nan 0.000 0.276 149 P C 0.727 178.026 177.300 -0.001 0.000 1.244 149 P CA -0.504 62.659 63.100 0.105 0.000 0.801 149 P CB 0.725 32.503 31.700 0.131 0.000 1.006 150 I N -0.349 120.173 120.570 -0.081 0.000 2.716 150 I HA -0.016 4.153 4.170 -0.001 0.000 0.259 150 I C 1.300 177.281 176.117 -0.226 0.000 1.172 150 I CA 1.338 62.444 61.300 -0.323 0.000 1.478 150 I CB -0.527 37.322 38.000 -0.252 0.000 1.104 150 I HN 0.532 nan 8.210 nan 0.000 0.439 151 Q N -0.521 119.255 119.800 -0.042 0.000 2.647 151 Q HA 0.316 4.655 4.340 -0.001 0.000 0.283 151 Q C -1.276 174.755 176.000 0.052 0.000 0.943 151 Q CA -0.939 54.860 55.803 -0.006 0.000 0.813 151 Q CB 1.400 30.112 28.738 -0.043 0.000 1.477 151 Q HN -0.036 nan 8.270 nan 0.000 0.393 152 L N 2.306 123.529 121.223 -0.000 0.000 2.369 152 L HA 0.219 4.558 4.340 -0.001 0.000 0.279 152 L C 0.151 176.964 176.870 -0.095 0.000 1.108 152 L CA 0.893 55.626 54.840 -0.177 0.000 0.852 152 L CB 0.698 42.678 42.059 -0.133 0.000 1.169 152 L HN 0.922 nan 8.230 nan 0.000 0.452 153 D N 2.598 122.940 120.400 -0.096 0.000 2.201 153 D HA 0.020 4.659 4.640 -0.001 0.000 0.209 153 D C 0.284 176.661 176.300 0.128 0.000 0.961 153 D CA 1.545 55.595 54.000 0.082 0.000 0.861 153 D CB 0.285 41.278 40.800 0.323 0.000 0.997 153 D HN 0.821 nan 8.370 nan 0.000 0.486 154 H N -2.811 116.254 119.070 -0.008 0.000 2.886 154 H HA 0.317 4.873 4.556 -0.001 0.000 0.259 154 H C -1.281 173.976 175.328 -0.119 0.000 1.492 154 H CA -0.616 55.428 56.048 -0.007 0.000 1.163 154 H CB 0.216 29.852 29.762 -0.211 0.000 1.872 154 H HN 0.223 nan 8.280 nan 0.000 0.631 155 C N 0.698 119.833 119.300 -0.275 0.000 3.239 155 C HA 0.797 5.256 4.460 -0.001 0.000 0.317 155 C C -1.190 173.437 174.990 -0.606 0.000 1.310 155 C CA -0.885 57.771 59.018 -0.604 0.000 1.371 155 C CB 1.071 28.195 27.740 -1.026 0.000 1.714 155 C HN 0.873 nan 8.230 nan 0.000 0.473 156 L N 2.398 123.144 121.223 -0.795 0.000 2.356 156 L HA 0.808 5.148 4.340 -0.001 0.000 0.277 156 L C -1.510 175.002 176.870 -0.598 0.000 0.996 156 L CA -0.455 53.953 54.840 -0.720 0.000 0.822 156 L CB 1.382 43.059 42.059 -0.637 0.000 1.256 156 L HN 0.737 nan 8.230 nan 0.000 0.413 157 L N 5.179 125.984 121.223 -0.697 0.000 2.334 157 L HA 0.463 4.803 4.340 -0.001 0.000 0.276 157 L C -0.904 175.977 176.870 0.019 0.000 1.014 157 L CA -0.418 54.139 54.840 -0.471 0.000 0.815 157 L CB 1.336 42.768 42.059 -1.044 0.000 1.268 157 L HN 0.374 nan 8.230 nan 0.000 0.428 158 Y N 1.396 121.704 120.300 0.013 0.000 2.353 158 Y HA 0.710 5.259 4.550 -0.001 0.000 0.340 158 Y C 0.741 176.876 175.900 0.391 0.000 0.972 158 Y CA -0.954 57.213 58.100 0.111 0.000 1.157 158 Y CB 1.568 39.961 38.460 -0.111 0.000 1.157 158 Y HN 0.620 nan 8.280 nan 0.000 0.495 159 G N 4.513 113.598 108.800 0.476 0.000 2.646 159 G HA2 0.360 4.319 3.960 -0.001 0.000 0.291 159 G HA3 0.360 4.319 3.960 -0.001 0.000 0.291 159 G C -2.634 172.419 174.900 0.255 0.000 1.445 159 G CA -1.248 44.117 45.100 0.443 0.000 0.814 159 G HN 0.197 nan 8.290 nan 0.000 0.495 160 P HA -0.061 nan 4.420 nan 0.000 0.213 160 P C 0.226 177.560 177.300 0.057 0.000 1.170 160 P CA 0.781 63.934 63.100 0.089 0.000 0.889 160 P CB 0.292 32.026 31.700 0.057 0.000 0.782 161 N N 0.800 119.530 118.700 0.050 0.000 3.322 161 N HA 0.100 4.839 4.740 -0.001 0.000 0.290 161 N C 1.180 176.681 175.510 -0.015 0.000 1.297 161 N CA -0.255 52.807 53.050 0.019 0.000 1.167 161 N CB 0.331 38.832 38.487 0.023 0.000 1.434 161 N HN 0.034 nan 8.380 nan 0.000 0.526 162 I N 0.850 121.405 120.570 -0.024 0.000 2.248 162 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 162 I C 2.405 178.472 176.117 -0.083 0.000 1.107 162 I CA 0.853 62.105 61.300 -0.079 0.000 1.373 162 I CB -1.308 36.662 38.000 -0.050 0.000 1.055 162 I HN 0.257 nan 8.210 nan 0.000 0.418 163 A N 0.406 123.205 122.820 -0.036 0.000 1.865 163 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 163 A C 2.336 179.915 177.584 -0.009 0.000 1.191 163 A CA 1.744 53.772 52.037 -0.016 0.000 0.623 163 A CB -0.754 18.247 19.000 0.001 0.000 0.826 163 A HN 0.450 nan 8.150 nan 0.000 0.444 164 E N -0.522 119.679 120.200 0.001 0.000 2.118 164 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 164 E C 1.998 178.597 176.600 -0.002 0.000 0.992 164 E CA 1.152 57.570 56.400 0.031 0.000 0.804 164 E CB -0.217 29.508 29.700 0.043 0.000 0.741 164 E HN 0.399 nan 8.360 nan 0.000 0.458 165 V N 1.131 120.999 119.914 -0.077 0.000 2.233 165 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 165 V C 2.534 178.577 176.094 -0.085 0.000 1.050 165 V CA 2.278 64.470 62.300 -0.179 0.000 1.010 165 V CB -0.603 30.912 31.823 -0.513 0.000 0.637 165 V HN 0.357 nan 8.190 nan 0.000 0.444 166 Q N -0.327 119.410 119.800 -0.106 0.000 2.061 166 Q HA -0.263 4.077 4.340 -0.001 0.000 0.204 166 Q C 2.353 178.376 176.000 0.038 0.000 0.984 166 Q CA 1.681 57.469 55.803 -0.026 0.000 0.846 166 Q CB -0.049 28.677 28.738 -0.020 0.000 0.902 166 Q HN 0.481 nan 8.270 nan 0.000 0.421 167 K N 0.565 120.981 120.400 0.026 0.000 2.032 167 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 167 K C 2.120 178.666 176.600 -0.089 0.000 1.048 167 K CA 1.309 57.618 56.287 0.036 0.000 0.927 167 K CB -0.604 31.964 32.500 0.112 0.000 0.712 167 K HN 0.388 nan 8.250 nan 0.000 0.441 168 I N 0.029 120.485 120.570 -0.191 0.000 2.127 168 I HA -0.290 3.880 4.170 -0.001 0.000 0.241 168 I C 2.260 178.131 176.117 -0.409 0.000 1.075 168 I CA 1.477 62.475 61.300 -0.504 0.000 1.334 168 I CB -0.363 37.379 38.000 -0.430 0.000 1.040 168 I HN -0.046 nan 8.210 nan 0.000 0.405 169 F N 0.828 120.596 119.950 -0.303 0.000 2.186 169 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 169 F C 2.873 178.613 175.800 -0.099 0.000 1.090 169 F CA 1.888 59.682 58.000 -0.343 0.000 1.307 169 F CB -0.777 37.937 39.000 -0.477 0.000 1.019 169 F HN 0.181 nan 8.300 nan 0.000 0.489 170 T N -3.338 111.303 114.554 0.146 0.000 3.009 170 T HA 0.003 4.352 4.350 -0.001 0.000 0.258 170 T C 1.551 176.310 174.700 0.098 0.000 1.063 170 T CA 0.854 63.061 62.100 0.179 0.000 1.139 170 T CB -0.259 68.711 68.868 0.169 0.000 0.890 170 T HN 0.272 nan 8.240 nan 0.000 0.471 171 E N 0.419 120.629 120.200 0.016 0.000 2.340 171 E HA 0.150 4.500 4.350 -0.001 0.000 0.194 171 E C 1.719 178.287 176.600 -0.054 0.000 0.996 171 E CA 0.261 56.665 56.400 0.007 0.000 0.869 171 E CB 0.423 30.151 29.700 0.047 0.000 0.835 171 E HN 0.354 nan 8.360 nan 0.000 0.493 172 V N -0.012 119.803 119.914 -0.165 0.000 2.996 172 V HA -0.031 4.088 4.120 -0.001 0.000 0.235 172 V C 1.230 177.248 176.094 -0.127 0.000 1.205 172 V CA 0.309 62.488 62.300 -0.200 0.000 1.225 172 V CB 0.277 31.841 31.823 -0.431 0.000 0.995 172 V HN 0.130 nan 8.190 nan 0.000 0.484 173 L N 1.483 122.625 121.223 -0.135 0.000 2.599 173 L HA 0.398 4.738 4.340 -0.001 0.000 0.230 173 L C 1.699 178.747 176.870 0.298 0.000 1.141 173 L CA 1.254 56.108 54.840 0.024 0.000 0.877 173 L CB -1.189 40.754 42.059 -0.192 0.000 1.009 173 L HN 0.562 nan 8.230 nan 0.000 0.447 174 G N -1.103 107.837 108.800 0.233 0.000 2.221 174 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.265 174 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.265 174 G C 0.161 175.230 174.900 0.281 0.000 1.041 174 G CA 0.010 45.236 45.100 0.210 0.000 0.807 174 G HN 0.143 nan 8.290 nan 0.000 0.502 175 F N -0.431 119.595 119.950 0.126 0.000 2.410 175 F HA 0.800 5.326 4.527 -0.001 0.000 0.324 175 F C 0.681 176.636 175.800 0.257 0.000 1.093 175 F CA -1.375 56.729 58.000 0.173 0.000 1.028 175 F CB 0.936 40.033 39.000 0.161 0.000 1.309 175 F HN 0.314 nan 8.300 nan 0.000 0.499 176 Y N -1.135 119.318 120.300 0.255 0.000 2.553 176 Y HA 0.626 5.175 4.550 -0.001 0.000 0.347 176 Y C -1.494 174.525 175.900 0.197 0.000 1.019 176 Y CA -1.544 56.669 58.100 0.189 0.000 1.032 176 Y CB 0.882 39.423 38.460 0.135 0.000 1.284 176 Y HN 0.459 nan 8.280 nan 0.000 0.466 177 L N 3.622 124.977 121.223 0.219 0.000 2.360 177 L HA 0.204 4.544 4.340 -0.001 0.000 0.276 177 L C 0.059 177.023 176.870 0.158 0.000 1.121 177 L CA -0.213 54.711 54.840 0.140 0.000 0.845 177 L CB 1.408 43.561 42.059 0.156 0.000 1.143 177 L HN 0.949 nan 8.230 nan 0.000 0.452 178 V N 3.545 123.514 119.914 0.093 0.000 2.788 178 V HA 0.175 4.294 4.120 -0.001 0.000 0.241 178 V C 0.467 176.690 176.094 0.215 0.000 1.083 178 V CA 0.618 63.023 62.300 0.175 0.000 1.103 178 V CB 0.310 32.191 31.823 0.097 0.000 0.800 178 V HN 0.736 nan 8.190 nan 0.000 0.476 179 E N -0.067 120.256 120.200 0.206 0.000 2.383 179 E HA 0.666 5.016 4.350 -0.001 0.000 0.275 179 E C -0.996 175.780 176.600 0.292 0.000 0.918 179 E CA -0.771 55.734 56.400 0.175 0.000 0.764 179 E CB 2.918 32.631 29.700 0.021 0.000 1.252 179 E HN 0.410 nan 8.360 nan 0.000 0.449 180 R N -0.567 120.076 120.500 0.238 0.000 2.707 180 R HA 0.625 4.964 4.340 -0.001 0.000 0.272 180 R C -1.767 174.676 176.300 0.238 0.000 1.011 180 R CA -0.802 55.473 56.100 0.291 0.000 0.893 180 R CB 1.240 31.646 30.300 0.176 0.000 1.233 180 R HN 0.212 nan 8.270 nan 0.000 0.464 181 V N 3.469 123.502 119.914 0.198 0.000 2.334 181 V HA 0.274 4.394 4.120 -0.001 0.000 0.281 181 V C -0.271 175.880 176.094 0.094 0.000 1.016 181 V CA -0.888 61.462 62.300 0.082 0.000 0.832 181 V CB 1.169 32.825 31.823 -0.279 0.000 0.999 181 V HN 0.541 nan 8.190 nan 0.000 0.439 182 L N 4.746 126.052 121.223 0.138 0.000 2.485 182 L HA 0.207 4.546 4.340 -0.001 0.000 0.275 182 L C 1.132 178.103 176.870 0.170 0.000 1.207 182 L CA 0.869 55.783 54.840 0.124 0.000 0.855 182 L CB 0.832 42.956 42.059 0.108 0.000 1.114 182 L HN 0.867 nan 8.230 nan 0.000 0.485 183 S N 2.843 118.592 115.700 0.082 0.000 2.576 183 S HA 0.180 4.649 4.470 -0.001 0.000 0.272 183 S C -1.698 172.876 174.600 -0.044 0.000 1.352 183 S CA -0.851 57.342 58.200 -0.011 0.000 1.021 183 S CB 0.262 63.430 63.200 -0.053 0.000 0.887 183 S HN 0.552 nan 8.310 nan 0.000 0.542 184 P HA 0.004 nan 4.420 nan 0.000 0.216 184 P C -0.071 177.198 177.300 -0.051 0.000 1.153 184 P CA 1.535 64.511 63.100 -0.207 0.000 0.858 184 P CB 0.044 31.484 31.700 -0.433 0.000 0.789 185 D N -4.508 115.849 120.400 -0.073 0.000 2.747 185 D HA 0.313 4.952 4.640 -0.001 0.000 0.218 185 D C 0.550 176.832 176.300 -0.031 0.000 1.230 185 D CA 0.401 54.384 54.000 -0.029 0.000 0.774 185 D CB 1.404 42.194 40.800 -0.017 0.000 1.667 185 D HN 0.157 nan 8.370 nan 0.000 0.499 186 G N 2.635 111.427 108.800 -0.013 0.000 2.205 186 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.261 186 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.261 186 G C 0.369 175.265 174.900 -0.006 0.000 0.980 186 G CA 1.363 46.458 45.100 -0.008 0.000 0.632 186 G HN 0.622 nan 8.290 nan 0.000 0.533 187 D N -1.889 118.508 120.400 -0.006 0.000 1.895 187 D HA 0.062 4.701 4.640 -0.001 0.000 0.313 187 D C 1.151 177.453 176.300 0.003 0.000 1.403 187 D CA 1.084 55.083 54.000 -0.002 0.000 0.997 187 D CB -0.972 39.822 40.800 -0.009 0.000 2.880 187 D HN 0.952 nan 8.370 nan 0.000 0.244 188 S N 0.023 115.721 115.700 -0.004 0.000 2.855 188 S HA 0.590 5.059 4.470 -0.001 0.000 0.308 188 S C -0.928 173.681 174.600 0.015 0.000 1.077 188 S CA -0.737 57.466 58.200 0.007 0.000 0.896 188 S CB 1.224 64.426 63.200 0.003 0.000 1.339 188 S HN -0.021 nan 8.310 nan 0.000 0.602 189 D N 0.983 121.393 120.400 0.017 0.000 2.264 189 D HA 0.348 4.988 4.640 -0.001 0.000 0.250 189 D C 0.349 176.651 176.300 0.003 0.000 1.113 189 D CA -0.314 53.701 54.000 0.025 0.000 0.871 189 D CB 1.001 41.821 40.800 0.034 0.000 1.167 189 D HN 0.283 nan 8.370 nan 0.000 0.447 190 M N 0.791 120.395 119.600 0.007 0.000 2.502 190 M HA 0.213 4.692 4.480 -0.001 0.000 0.243 190 M C 0.667 176.889 176.300 -0.131 0.000 1.130 190 M CA 0.236 55.532 55.300 -0.008 0.000 1.055 190 M CB 0.129 32.807 32.600 0.131 0.000 1.457 190 M HN 0.398 nan 8.290 nan 0.000 0.488 191 G N 1.615 110.327 108.800 -0.147 0.000 2.752 191 G HA2 0.606 4.565 3.960 -0.001 0.000 0.298 191 G HA3 0.606 4.565 3.960 -0.001 0.000 0.298 191 G C -1.358 173.484 174.900 -0.097 0.000 1.434 191 G CA -0.675 44.267 45.100 -0.264 0.000 1.004 191 G HN 0.266 nan 8.290 nan 0.000 0.560 192 I N -2.061 118.295 120.570 -0.358 0.000 2.533 192 I HA 0.666 4.835 4.170 -0.001 0.000 0.290 192 I C -1.136 174.745 176.117 -0.394 0.000 1.056 192 I CA -1.365 59.869 61.300 -0.110 0.000 1.057 192 I CB 2.392 40.363 38.000 -0.048 0.000 1.240 192 I HN 0.457 nan 8.210 nan 0.000 0.423 193 W N 6.853 128.052 121.300 -0.169 0.000 2.294 193 W HA 0.574 5.234 4.660 -0.001 0.000 0.314 193 W C -1.211 175.228 176.519 -0.133 0.000 1.044 193 W CA -0.652 56.530 57.345 -0.271 0.000 1.284 193 W CB 1.956 31.160 29.460 -0.428 0.000 1.231 193 W HN 0.336 nan 8.180 nan 0.000 0.419 194 L N 3.098 124.335 121.223 0.023 0.000 2.307 194 L HA 0.414 4.754 4.340 -0.001 0.000 0.284 194 L C 0.381 177.330 176.870 0.132 0.000 1.023 194 L CA -0.401 54.484 54.840 0.075 0.000 0.810 194 L CB 1.757 43.854 42.059 0.064 0.000 1.231 194 L HN 0.178 nan 8.230 nan 0.000 0.423 195 S N 1.022 116.649 115.700 -0.122 0.000 2.482 195 S HA 0.404 4.873 4.470 -0.001 0.000 0.303 195 S C 0.221 174.593 174.600 -0.380 0.000 1.091 195 S CA -0.786 57.251 58.200 -0.271 0.000 1.057 195 S CB 1.236 64.123 63.200 -0.521 0.000 1.031 195 S HN 0.792 nan 8.310 nan 0.000 0.485 196 C N 2.699 121.675 119.300 -0.541 0.000 2.760 196 C HA 0.718 5.177 4.460 -0.001 0.000 0.293 196 C C 0.852 175.667 174.990 -0.291 0.000 1.383 196 C CA 0.112 58.666 59.018 -0.774 0.000 1.771 196 C CB -2.271 24.449 27.740 -1.699 0.000 2.353 196 C HN 0.757 nan 8.230 nan 0.000 0.578 197 S N -0.116 115.524 115.700 -0.099 0.000 4.226 197 S HA 0.359 4.829 4.470 -0.001 0.000 0.268 197 S C 0.199 174.802 174.600 0.005 0.000 1.036 197 S CA 0.294 58.443 58.200 -0.086 0.000 1.278 197 S CB -0.148 62.919 63.200 -0.221 0.000 1.727 197 S HN 0.685 nan 8.310 nan 0.000 0.608 198 H N 0.384 119.375 119.070 -0.131 0.000 2.767 198 H HA 0.530 5.085 4.556 -0.001 0.000 0.260 198 H C -0.552 174.676 175.328 -0.168 0.000 1.172 198 H CA -0.671 55.194 56.048 -0.305 0.000 1.048 198 H CB 0.084 29.361 29.762 -0.808 0.000 1.697 198 H HN 0.271 nan 8.280 nan 0.000 0.606 199 K N 0.928 121.259 120.400 -0.115 0.000 2.098 199 K HA 0.206 4.525 4.320 -0.001 0.000 0.257 199 K C 1.086 177.635 176.600 -0.086 0.000 0.999 199 K CA -0.475 55.767 56.287 -0.075 0.000 0.924 199 K CB 2.807 35.258 32.500 -0.082 0.000 1.028 199 K HN -0.129 nan 8.250 nan 0.000 0.466 200 V N 1.355 121.189 119.914 -0.133 0.000 2.453 200 V HA -0.200 3.919 4.120 -0.001 0.000 0.252 200 V C 0.708 176.839 176.094 0.063 0.000 1.068 200 V CA 1.514 63.703 62.300 -0.185 0.000 1.070 200 V CB -1.205 30.466 31.823 -0.253 0.000 0.664 200 V HN 0.879 nan 8.190 nan 0.000 0.461 201 H N -2.931 116.074 119.070 -0.109 0.000 3.057 201 H HA 0.207 4.763 4.556 -0.001 0.000 0.308 201 H C -0.889 174.429 175.328 -0.016 0.000 1.276 201 H CA -0.497 55.503 56.048 -0.080 0.000 1.325 201 H CB 0.595 30.329 29.762 -0.046 0.000 1.963 201 H HN 0.054 nan 8.280 nan 0.000 0.524 202 D N 1.536 121.992 120.400 0.094 0.000 2.389 202 D HA 0.263 4.902 4.640 -0.001 0.000 0.206 202 D C 0.500 177.014 176.300 0.356 0.000 1.055 202 D CA 0.519 54.658 54.000 0.231 0.000 0.856 202 D CB 1.669 42.678 40.800 0.347 0.000 0.957 202 D HN 0.423 nan 8.370 nan 0.000 0.509 203 I N -0.064 120.643 120.570 0.227 0.000 2.842 203 I HA 0.431 4.600 4.170 -0.001 0.000 0.296 203 I C -2.194 173.777 176.117 -0.243 0.000 1.538 203 I CA -0.585 60.687 61.300 -0.046 0.000 0.994 203 I CB 2.065 40.061 38.000 -0.006 0.000 1.372 203 I HN -0.173 nan 8.210 nan 0.000 0.478 204 A N 5.119 127.552 122.820 -0.644 0.000 2.539 204 A HA 0.887 5.207 4.320 -0.001 0.000 0.296 204 A C -2.052 174.882 177.584 -1.083 0.000 1.073 204 A CA -0.315 51.193 52.037 -0.881 0.000 0.700 204 A CB 1.358 19.568 19.000 -1.316 0.000 1.296 204 A HN 0.477 nan 8.150 nan 0.000 0.405 205 F N 0.606 120.137 119.950 -0.698 0.000 2.556 205 F HA 0.619 5.145 4.527 -0.001 0.000 0.314 205 F C -0.080 175.431 175.800 -0.482 0.000 1.106 205 F CA -0.662 57.041 58.000 -0.495 0.000 0.911 205 F CB 2.560 41.330 39.000 -0.383 0.000 1.190 205 F HN 0.358 nan 8.300 nan 0.000 0.448 206 V N 1.525 121.334 119.914 -0.174 0.000 2.680 206 V HA 0.378 4.497 4.120 -0.001 0.000 0.309 206 V C -0.460 175.553 176.094 -0.134 0.000 1.052 206 V CA -1.004 61.159 62.300 -0.228 0.000 0.908 206 V CB 1.941 33.599 31.823 -0.275 0.000 1.001 206 V HN 0.647 nan 8.190 nan 0.000 0.431 207 E N 3.049 123.202 120.200 -0.078 0.000 2.366 207 E HA 0.288 4.637 4.350 -0.001 0.000 0.266 207 E C -1.465 175.179 176.600 0.074 0.000 1.015 207 E CA 0.582 56.988 56.400 0.010 0.000 0.906 207 E CB 0.287 29.998 29.700 0.018 0.000 0.979 207 E HN 0.515 nan 8.360 nan 0.000 0.443 208 Y N 4.166 124.428 120.300 -0.064 0.000 2.565 208 Y HA 0.283 4.832 4.550 -0.001 0.000 0.330 208 Y C -2.405 173.511 175.900 0.028 0.000 1.150 208 Y CA -1.902 56.171 58.100 -0.044 0.000 1.055 208 Y CB 1.943 40.340 38.460 -0.105 0.000 1.337 208 Y HN 0.445 nan 8.280 nan 0.000 0.457 209 P HA -0.039 nan 4.420 nan 0.000 0.213 209 P C -0.661 176.561 177.300 -0.131 0.000 1.170 209 P CA 1.163 64.118 63.100 -0.241 0.000 0.889 209 P CB 0.251 31.764 31.700 -0.312 0.000 0.782 210 E N 0.839 120.904 120.200 -0.224 0.000 2.606 210 E HA -0.076 4.273 4.350 -0.001 0.000 0.248 210 E C 0.336 177.067 176.600 0.219 0.000 1.005 210 E CA 0.555 57.006 56.400 0.086 0.000 0.946 210 E CB -0.372 29.510 29.700 0.304 0.000 0.928 210 E HN 0.042 nan 8.360 nan 0.000 0.494 211 K N 2.177 122.638 120.400 0.101 0.000 2.326 211 K HA 0.232 4.551 4.320 -0.001 0.000 0.275 211 K C 0.713 177.283 176.600 -0.050 0.000 1.018 211 K CA 0.544 56.857 56.287 0.043 0.000 0.962 211 K CB 0.438 32.943 32.500 0.009 0.000 0.953 211 K HN 0.621 nan 8.250 nan 0.000 0.475 212 G N 2.763 111.361 108.800 -0.338 0.000 2.225 212 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.267 212 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.267 212 G C -0.429 174.369 174.900 -0.170 0.000 1.024 212 G CA 0.211 44.916 45.100 -0.658 0.000 0.784 212 G HN 0.516 nan 8.290 nan 0.000 0.507 213 K N -0.065 120.410 120.400 0.124 0.000 2.174 213 K HA 0.478 4.797 4.320 -0.001 0.000 0.275 213 K C 0.314 177.029 176.600 0.192 0.000 1.015 213 K CA -0.920 55.470 56.287 0.172 0.000 0.933 213 K CB 1.860 34.479 32.500 0.198 0.000 1.025 213 K HN 0.204 nan 8.250 nan 0.000 0.463 214 L N 3.672 124.913 121.223 0.031 0.000 2.275 214 L HA 0.165 4.504 4.340 -0.001 0.000 0.288 214 L C 0.870 177.610 176.870 -0.216 0.000 1.046 214 L CA 0.128 54.931 54.840 -0.062 0.000 0.805 214 L CB 0.819 42.851 42.059 -0.045 0.000 1.193 214 L HN 0.763 nan 8.230 nan 0.000 0.426 215 H N 5.324 124.166 119.070 -0.380 0.000 2.344 215 H HA 0.168 4.724 4.556 -0.001 0.000 0.307 215 H C -0.103 175.079 175.328 -0.244 0.000 1.057 215 H CA 1.342 57.098 56.048 -0.487 0.000 1.373 215 H CB 0.375 29.791 29.762 -0.578 0.000 1.421 215 H HN 0.765 nan 8.280 nan 0.000 0.532 216 H N -2.634 116.337 119.070 -0.165 0.000 3.024 216 H HA 0.269 4.825 4.556 -0.001 0.000 0.324 216 H C -1.618 173.628 175.328 -0.137 0.000 1.347 216 H CA -0.883 55.060 56.048 -0.174 0.000 1.182 216 H CB 0.168 29.747 29.762 -0.304 0.000 1.889 216 H HN 0.207 nan 8.280 nan 0.000 0.528 217 C N 1.522 120.885 119.300 0.104 0.000 2.382 217 C HA 0.622 5.081 4.460 -0.001 0.000 0.327 217 C C 0.489 175.490 174.990 0.019 0.000 1.250 217 C CA -0.286 58.736 59.018 0.006 0.000 1.707 217 C CB 1.135 29.009 27.740 0.224 0.000 2.272 217 C HN 0.680 nan 8.230 nan 0.000 0.506 218 S N 1.787 117.281 115.700 -0.343 0.000 2.503 218 S HA 0.839 5.308 4.470 -0.001 0.000 0.301 218 S C -1.290 173.046 174.600 -0.440 0.000 1.087 218 S CA -0.375 57.654 58.200 -0.285 0.000 1.042 218 S CB 0.402 63.234 63.200 -0.614 0.000 1.043 218 S HN 0.477 nan 8.310 nan 0.000 0.489 219 F N 3.431 123.509 119.950 0.213 0.000 2.467 219 F HA 0.517 5.043 4.527 -0.001 0.000 0.336 219 F C -0.100 175.832 175.800 0.221 0.000 1.123 219 F CA -0.931 57.174 58.000 0.175 0.000 0.964 219 F CB 1.439 40.502 39.000 0.106 0.000 1.136 219 F HN 0.418 nan 8.300 nan 0.000 0.447 220 L N 4.054 125.411 121.223 0.222 0.000 2.371 220 L HA 0.538 4.877 4.340 -0.001 0.000 0.272 220 L C -1.094 175.758 176.870 -0.029 0.000 1.124 220 L CA -0.073 54.727 54.840 -0.065 0.000 0.816 220 L CB 0.407 42.392 42.059 -0.124 0.000 1.129 220 L HN 0.487 nan 8.230 nan 0.000 0.448 221 L N 3.252 124.410 121.223 -0.108 0.000 2.286 221 L HA 0.444 4.783 4.340 -0.001 0.000 0.265 221 L C 1.125 177.980 176.870 -0.025 0.000 1.012 221 L CA 0.002 54.837 54.840 -0.008 0.000 0.818 221 L CB 1.582 43.663 42.059 0.036 0.000 1.337 221 L HN 0.697 nan 8.230 nan 0.000 0.438 222 E N -0.508 119.716 120.200 0.040 0.000 2.318 222 E HA 0.077 4.426 4.350 -0.001 0.000 0.193 222 E C -0.253 176.386 176.600 0.065 0.000 0.998 222 E CA 0.511 56.942 56.400 0.052 0.000 0.859 222 E CB 0.426 30.184 29.700 0.096 0.000 0.812 222 E HN 0.613 nan 8.360 nan 0.000 0.492 223 S N -2.025 113.727 115.700 0.085 0.000 2.636 223 S HA 0.087 4.556 4.470 -0.001 0.000 0.268 223 S C -0.234 174.497 174.600 0.218 0.000 1.159 223 S CA -1.027 57.254 58.200 0.133 0.000 0.815 223 S CB 0.113 63.387 63.200 0.124 0.000 1.130 223 S HN 0.360 nan 8.310 nan 0.000 0.471 224 W N 1.028 122.333 121.300 0.009 0.000 2.358 224 W HA -0.097 4.563 4.660 -0.001 0.000 0.303 224 W C 1.565 178.090 176.519 0.009 0.000 1.208 224 W CA 1.814 59.164 57.345 0.009 0.000 1.274 224 W CB -0.105 29.362 29.460 0.013 0.000 1.138 224 W HN 0.979 nan 8.180 nan 0.000 0.515 225 E N -0.148 120.093 120.200 0.069 0.000 2.110 225 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 225 E C 2.203 178.742 176.600 -0.100 0.000 0.988 225 E CA 1.216 57.556 56.400 -0.099 0.000 0.804 225 E CB -0.150 29.543 29.700 -0.011 0.000 0.745 225 E HN 0.225 nan 8.360 nan 0.000 0.458 226 Q N -0.194 119.597 119.800 -0.014 0.000 2.364 226 Q HA -0.086 4.253 4.340 -0.001 0.000 0.207 226 Q C 2.152 178.125 176.000 -0.045 0.000 0.970 226 Q CA 0.611 56.407 55.803 -0.011 0.000 0.888 226 Q CB 0.171 28.934 28.738 0.040 0.000 0.951 226 Q HN 0.247 nan 8.270 nan 0.000 0.469 227 V N 0.860 120.726 119.914 -0.080 0.000 2.346 227 V HA -0.204 3.915 4.120 -0.001 0.000 0.244 227 V C 2.260 178.197 176.094 -0.261 0.000 1.037 227 V CA 1.205 63.436 62.300 -0.115 0.000 1.029 227 V CB -0.657 31.140 31.823 -0.043 0.000 0.663 227 V HN 0.258 nan 8.190 nan 0.000 0.454 228 L N 1.047 122.004 121.223 -0.443 0.000 2.042 228 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 228 L C 2.553 179.297 176.870 -0.210 0.000 1.076 228 L CA 2.437 57.043 54.840 -0.390 0.000 0.749 228 L CB -0.756 41.043 42.059 -0.434 0.000 0.893 228 L HN 0.267 nan 8.230 nan 0.000 0.432 229 R N -0.214 120.189 120.500 -0.161 0.000 2.091 229 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 229 R C 2.114 178.363 176.300 -0.086 0.000 1.136 229 R CA 1.492 57.530 56.100 -0.102 0.000 0.959 229 R CB -0.504 29.752 30.300 -0.072 0.000 0.856 229 R HN 0.543 nan 8.270 nan 0.000 0.437 230 A N 0.055 122.829 122.820 -0.076 0.000 2.015 230 A HA 0.002 4.322 4.320 -0.001 0.000 0.219 230 A C 2.246 179.801 177.584 -0.049 0.000 1.163 230 A CA 1.396 53.404 52.037 -0.048 0.000 0.646 230 A CB -0.819 18.178 19.000 -0.006 0.000 0.806 230 A HN 0.602 nan 8.150 nan 0.000 0.448 231 G N -0.074 108.679 108.800 -0.079 0.000 2.394 231 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.214 231 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.214 231 G C 1.112 175.975 174.900 -0.063 0.000 1.176 231 G CA 1.064 46.118 45.100 -0.076 0.000 0.786 231 G HN 0.435 nan 8.290 nan 0.000 0.533 232 D N 0.833 121.188 120.400 -0.075 0.000 2.117 232 D HA -0.084 4.555 4.640 -0.001 0.000 0.197 232 D C 2.481 178.749 176.300 -0.053 0.000 0.987 232 D CA 0.566 54.529 54.000 -0.062 0.000 0.829 232 D CB -0.227 40.533 40.800 -0.067 0.000 0.961 232 D HN 0.354 nan 8.370 nan 0.000 0.460 233 I N 0.279 120.810 120.570 -0.064 0.000 2.454 233 I HA -0.212 3.957 4.170 -0.001 0.000 0.254 233 I C 2.386 178.471 176.117 -0.053 0.000 1.156 233 I CA 0.614 61.869 61.300 -0.075 0.000 1.433 233 I CB -0.116 37.818 38.000 -0.110 0.000 1.082 233 I HN -0.031 nan 8.210 nan 0.000 0.432 234 M N -0.613 118.973 119.600 -0.025 0.000 2.200 234 M HA -0.181 4.298 4.480 -0.001 0.000 0.265 234 M C 2.537 178.852 176.300 0.025 0.000 1.066 234 M CA 1.489 56.802 55.300 0.022 0.000 1.127 234 M CB -0.218 32.406 32.600 0.040 0.000 1.379 234 M HN 0.156 nan 8.290 nan 0.000 0.420 235 S N 0.323 116.024 115.700 0.002 0.000 2.357 235 S HA -0.093 4.376 4.470 -0.001 0.000 0.221 235 S C 1.870 176.472 174.600 0.004 0.000 1.031 235 S CA 1.127 59.331 58.200 0.005 0.000 0.982 235 S CB -0.090 63.105 63.200 -0.008 0.000 0.853 235 S HN 0.360 nan 8.310 nan 0.000 0.458 236 M N 1.062 120.655 119.600 -0.011 0.000 2.143 236 M HA -0.146 4.333 4.480 -0.001 0.000 0.258 236 M C 0.925 177.224 176.300 -0.000 0.000 1.071 236 M CA 1.619 56.911 55.300 -0.013 0.000 1.088 236 M CB -0.552 32.030 32.600 -0.029 0.000 1.360 236 M HN 0.296 nan 8.290 nan 0.000 0.404 237 N N 0.123 118.826 118.700 0.005 0.000 2.276 237 N HA 0.048 4.788 4.740 -0.001 0.000 0.212 237 N C -0.730 174.818 175.510 0.062 0.000 1.127 237 N CA -0.003 53.065 53.050 0.030 0.000 0.834 237 N CB 0.160 38.651 38.487 0.007 0.000 1.014 237 N HN 0.204 nan 8.380 nan 0.000 0.491 238 E N -0.778 119.452 120.200 0.049 0.000 2.403 238 E HA -0.197 4.153 4.350 -0.001 0.000 0.241 238 E C -0.797 175.856 176.600 0.088 0.000 1.201 238 E CA 0.146 56.579 56.400 0.056 0.000 0.721 238 E CB -1.715 28.010 29.700 0.043 0.000 1.245 238 E HN 0.115 nan 8.360 nan 0.000 0.392 239 V N 1.626 121.611 119.914 0.118 0.000 2.470 239 V HA -0.004 4.115 4.120 -0.001 0.000 0.276 239 V C 1.019 177.208 176.094 0.158 0.000 1.040 239 V CA 0.069 62.479 62.300 0.182 0.000 1.008 239 V CB 0.759 32.743 31.823 0.268 0.000 0.990 239 V HN 0.248 nan 8.190 nan 0.000 0.477 240 N N 3.583 122.391 118.700 0.179 0.000 2.414 240 N HA 0.106 4.845 4.740 -0.001 0.000 0.268 240 N C -0.486 175.188 175.510 0.273 0.000 1.286 240 N CA -0.306 52.881 53.050 0.229 0.000 0.896 240 N CB 0.847 39.489 38.487 0.258 0.000 1.093 240 N HN 0.432 nan 8.380 nan 0.000 0.480 241 V N 2.519 122.532 119.914 0.166 0.000 2.481 241 V HA 0.016 4.135 4.120 -0.001 0.000 0.286 241 V C 0.983 177.068 176.094 -0.015 0.000 1.042 241 V CA -0.329 61.979 62.300 0.013 0.000 0.928 241 V CB 1.688 33.499 31.823 -0.019 0.000 0.986 241 V HN 0.675 nan 8.190 nan 0.000 0.462 242 D N 3.392 123.563 120.400 -0.381 0.000 2.178 242 D HA 0.105 4.745 4.640 -0.001 0.000 0.217 242 D C 0.362 176.562 176.300 -0.167 0.000 0.992 242 D CA 1.190 54.890 54.000 -0.500 0.000 0.895 242 D CB 0.266 40.455 40.800 -1.019 0.000 1.031 242 D HN 0.490 nan 8.370 nan 0.000 0.453 243 I N 1.001 121.464 120.570 -0.179 0.000 2.439 243 I HA 0.404 4.574 4.170 -0.001 0.000 0.283 243 I C 0.881 176.901 176.117 -0.162 0.000 1.023 243 I CA -1.130 60.081 61.300 -0.149 0.000 1.100 243 I CB 1.806 39.682 38.000 -0.206 0.000 1.238 243 I HN -0.012 nan 8.210 nan 0.000 0.445 244 G N 6.766 115.503 108.800 -0.105 0.000 2.855 244 G HA2 0.090 4.049 3.960 -0.001 0.000 0.248 244 G HA3 0.090 4.049 3.960 -0.001 0.000 0.248 244 G C -2.311 172.535 174.900 -0.090 0.000 1.243 244 G CA -0.575 44.472 45.100 -0.088 0.000 0.881 244 G HN 0.410 nan 8.290 nan 0.000 0.598 245 P HA 0.119 nan 4.420 nan 0.000 0.261 245 P C -0.065 177.320 177.300 0.143 0.000 1.183 245 P CA 0.676 63.784 63.100 0.012 0.000 0.761 245 P CB 0.984 32.590 31.700 -0.158 0.000 0.785 246 T N 1.291 115.960 114.554 0.192 0.000 2.700 246 T HA 0.417 4.766 4.350 -0.001 0.000 0.307 246 T C -1.252 173.416 174.700 -0.054 0.000 1.580 246 T CA -0.792 61.354 62.100 0.077 0.000 0.992 246 T CB 1.302 70.128 68.868 -0.070 0.000 1.577 246 T HN 0.429 nan 8.240 nan 0.000 0.496 247 R N 0.599 121.028 120.500 -0.118 0.000 2.536 247 R HA 0.572 4.911 4.340 -0.001 0.000 0.279 247 R C -0.980 175.251 176.300 -0.116 0.000 1.001 247 R CA -0.205 55.807 56.100 -0.146 0.000 1.027 247 R CB 0.552 30.769 30.300 -0.137 0.000 1.096 247 R HN 0.765 nan 8.270 nan 0.000 0.502 248 H N 1.930 120.918 119.070 -0.136 0.000 2.541 248 H HA 0.234 4.790 4.556 -0.001 0.000 0.316 248 H C 0.817 176.017 175.328 -0.213 0.000 1.043 248 H CA -0.222 55.710 56.048 -0.193 0.000 1.232 248 H CB 1.943 31.604 29.762 -0.169 0.000 1.406 248 H HN 0.966 nan 8.280 nan 0.000 0.469 249 G N 3.177 111.852 108.800 -0.209 0.000 2.480 249 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 249 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 249 G C 0.400 175.037 174.900 -0.439 0.000 1.200 249 G CA 0.240 45.124 45.100 -0.359 0.000 0.782 249 G HN 0.424 nan 8.290 nan 0.000 0.554 250 V N 1.654 121.000 119.914 -0.946 0.000 2.425 250 V HA 0.343 4.462 4.120 -0.001 0.000 0.276 250 V C 1.219 177.015 176.094 -0.497 0.000 1.017 250 V CA 1.456 63.232 62.300 -0.873 0.000 1.062 250 V CB 0.014 31.018 31.823 -1.365 0.000 0.997 250 V HN 0.676 nan 8.190 nan 0.000 0.476 251 T N 2.945 117.396 114.554 -0.171 0.000 7.249 251 T HA -0.244 4.105 4.350 -0.001 0.000 0.292 251 T C 1.170 175.933 174.700 0.106 0.000 2.129 251 T CA 0.809 62.870 62.100 -0.065 0.000 3.582 251 T CB -0.706 68.081 68.868 -0.135 0.000 1.246 251 T HN 0.837 nan 8.240 nan 0.000 0.778 252 R N -0.020 120.553 120.500 0.122 0.000 3.954 252 R HA -0.127 4.213 4.340 -0.001 0.000 0.422 252 R C 0.688 177.060 176.300 0.119 0.000 1.091 252 R CA 0.671 56.851 56.100 0.132 0.000 1.168 252 R CB -2.086 28.326 30.300 0.187 0.000 1.752 252 R HN 0.771 nan 8.270 nan 0.000 0.547 253 G N 0.439 109.353 108.800 0.190 0.000 2.398 253 G HA2 0.289 4.249 3.960 -0.001 0.000 0.246 253 G HA3 0.289 4.249 3.960 -0.001 0.000 0.246 253 G C 0.168 175.157 174.900 0.148 0.000 1.289 253 G CA -0.090 45.197 45.100 0.311 0.000 0.869 253 G HN 0.270 nan 8.290 nan 0.000 0.543 254 C N 2.037 121.424 119.300 0.145 0.000 2.225 254 C HA 0.715 5.174 4.460 -0.001 0.000 0.328 254 C C 0.874 176.049 174.990 0.309 0.000 1.187 254 C CA -0.480 58.543 59.018 0.008 0.000 1.665 254 C CB -0.393 27.130 27.740 -0.361 0.000 2.253 254 C HN 0.844 nan 8.230 nan 0.000 0.497 255 T N 3.267 117.918 114.554 0.161 0.000 2.838 255 T HA 0.787 5.136 4.350 -0.001 0.000 0.292 255 T C -1.386 173.283 174.700 -0.051 0.000 1.113 255 T CA -0.396 61.762 62.100 0.096 0.000 1.008 255 T CB 0.959 69.753 68.868 -0.122 0.000 1.259 255 T HN 0.515 nan 8.240 nan 0.000 0.520 256 I N 2.586 123.133 120.570 -0.039 0.000 2.534 256 I HA 0.386 4.555 4.170 -0.001 0.000 0.288 256 I C -1.428 174.660 176.117 -0.047 0.000 1.077 256 I CA -0.956 60.283 61.300 -0.102 0.000 1.051 256 I CB 1.947 39.911 38.000 -0.060 0.000 1.234 256 I HN 0.546 nan 8.210 nan 0.000 0.425 257 Y N 4.384 124.477 120.300 -0.346 0.000 2.328 257 Y HA 0.776 5.325 4.550 -0.001 0.000 0.337 257 Y C 0.364 175.860 175.900 -0.673 0.000 1.008 257 Y CA -1.277 56.509 58.100 -0.523 0.000 1.129 257 Y CB 1.781 39.948 38.460 -0.488 0.000 1.185 257 Y HN 0.610 nan 8.280 nan 0.000 0.476 258 A N 3.503 125.837 122.820 -0.810 0.000 2.532 258 A HA 0.794 5.113 4.320 -0.001 0.000 0.290 258 A C -1.645 175.410 177.584 -0.881 0.000 1.143 258 A CA -0.755 50.798 52.037 -0.806 0.000 0.728 258 A CB 1.583 20.183 19.000 -0.666 0.000 1.317 258 A HN 0.680 nan 8.150 nan 0.000 0.414 259 W N 0.311 121.489 121.300 -0.203 0.000 2.578 259 W HA 0.406 5.066 4.660 -0.001 0.000 0.346 259 W C -0.495 176.040 176.519 0.027 0.000 1.075 259 W CA -0.283 57.019 57.345 -0.071 0.000 1.233 259 W CB 1.662 31.071 29.460 -0.085 0.000 1.358 259 W HN 0.827 nan 8.180 nan 0.000 0.574 260 D N 1.099 121.620 120.400 0.202 0.000 2.398 260 D HA 0.181 4.821 4.640 -0.001 0.000 0.247 260 D C -1.435 174.665 176.300 -0.332 0.000 1.227 260 D CA -1.703 52.081 54.000 -0.360 0.000 0.980 260 D CB 1.271 42.000 40.800 -0.119 0.000 1.106 260 D HN -0.102 nan 8.370 nan 0.000 0.493 261 P HA 0.047 nan 4.420 nan 0.000 0.229 261 P C 0.300 177.524 177.300 -0.127 0.000 1.160 261 P CA 0.789 63.752 63.100 -0.229 0.000 0.777 261 P CB 0.385 31.973 31.700 -0.187 0.000 0.814 262 S N -2.079 113.554 115.700 -0.111 0.000 2.540 262 S HA 0.350 4.820 4.470 -0.001 0.000 0.218 262 S C 1.560 176.135 174.600 -0.041 0.000 0.977 262 S CA 0.507 58.677 58.200 -0.051 0.000 0.918 262 S CB -0.016 63.179 63.200 -0.008 0.000 0.806 262 S HN 0.297 nan 8.310 nan 0.000 0.496 263 G N 2.015 110.795 108.800 -0.033 0.000 2.232 263 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.226 263 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.226 263 G C -0.195 174.819 174.900 0.190 0.000 0.996 263 G CA -0.583 44.496 45.100 -0.035 0.000 0.626 263 G HN 0.527 nan 8.290 nan 0.000 0.509 264 N N 1.105 119.913 118.700 0.180 0.000 2.452 264 N HA 0.378 5.118 4.740 -0.001 0.000 0.266 264 N C 0.406 176.100 175.510 0.307 0.000 1.209 264 N CA -0.041 53.141 53.050 0.220 0.000 0.929 264 N CB 0.525 39.152 38.487 0.233 0.000 1.063 264 N HN 0.472 nan 8.380 nan 0.000 0.472 265 R N 3.003 123.598 120.500 0.159 0.000 2.390 265 R HA 0.277 4.616 4.340 -0.001 0.000 0.291 265 R C -0.917 175.415 176.300 0.054 0.000 1.070 265 R CA -0.302 55.720 56.100 -0.130 0.000 1.014 265 R CB 0.309 30.330 30.300 -0.465 0.000 1.007 265 R HN 0.573 nan 8.270 nan 0.000 0.466 266 F N 0.336 120.255 119.950 -0.052 0.000 2.631 266 F HA 0.598 5.124 4.527 -0.001 0.000 0.328 266 F C -1.045 174.773 175.800 0.030 0.000 1.067 266 F CA -1.135 56.939 58.000 0.124 0.000 0.969 266 F CB 1.381 40.565 39.000 0.308 0.000 1.332 266 F HN 0.499 nan 8.300 nan 0.000 0.490 267 E N 0.494 120.885 120.200 0.318 0.000 2.314 267 E HA 0.508 4.857 4.350 -0.001 0.000 0.272 267 E C -1.870 175.026 176.600 0.493 0.000 0.884 267 E CA -0.962 55.568 56.400 0.215 0.000 0.753 267 E CB 2.400 32.131 29.700 0.052 0.000 1.213 267 E HN 0.887 nan 8.360 nan 0.000 0.432 268 T N 1.793 116.585 114.554 0.397 0.000 2.864 268 T HA 0.608 4.957 4.350 -0.001 0.000 0.299 268 T C -0.549 174.396 174.700 0.409 0.000 1.011 268 T CA -0.691 61.653 62.100 0.406 0.000 0.975 268 T CB -0.020 69.013 68.868 0.276 0.000 0.962 268 T HN 0.394 nan 8.240 nan 0.000 0.448 269 F N 2.048 122.113 119.950 0.192 0.000 2.849 269 F HA 0.981 5.507 4.527 -0.001 0.000 0.341 269 F C -1.461 174.446 175.800 0.179 0.000 1.185 269 F CA -2.125 55.983 58.000 0.179 0.000 1.007 269 F CB 1.613 40.723 39.000 0.183 0.000 1.454 269 F HN 0.757 nan 8.300 nan 0.000 0.518 270 M N 0.353 119.774 119.600 -0.299 0.000 2.694 270 M HA 0.813 5.292 4.480 -0.001 0.000 0.276 270 M C -0.680 175.568 176.300 -0.087 0.000 1.167 270 M CA -0.172 54.861 55.300 -0.445 0.000 0.849 270 M CB 1.490 34.014 32.600 -0.127 0.000 1.705 270 M HN 2.215 nan 8.290 nan 0.000 0.504 271 G N -0.508 108.246 108.800 -0.077 0.000 2.587 271 G HA2 0.615 4.574 3.960 -0.001 0.000 0.686 271 G HA3 0.615 4.574 3.960 -0.001 0.000 0.686 271 G C -0.307 174.650 174.900 0.094 0.000 1.236 271 G CA -0.140 44.979 45.100 0.032 0.000 0.820 271 G HN 2.979 nan 8.290 nan 0.000 0.645 272 G N -0.833 107.984 108.800 0.029 0.000 2.316 272 G HA2 0.655 4.614 3.960 -0.001 0.000 0.468 272 G HA3 0.655 4.614 3.960 -0.001 0.000 0.468 272 G C -0.235 174.548 174.900 -0.195 0.000 1.523 272 G CA 0.136 45.208 45.100 -0.047 0.000 0.972 272 G HN 2.195 nan 8.290 nan 0.000 0.667 273 Y N -0.279 119.938 120.300 -0.138 0.000 2.330 273 Y HA 0.768 5.317 4.550 -0.001 0.000 0.387 273 Y C 0.733 176.348 175.900 -0.474 0.000 1.365 273 Y CA -0.541 57.408 58.100 -0.252 0.000 1.828 273 Y CB 0.615 39.072 38.460 -0.006 0.000 1.696 273 Y HN 0.537 nan 8.280 nan 0.000 0.616 274 H N 0.854 120.158 119.070 0.389 0.000 2.448 274 H HA 0.315 4.870 4.556 -0.001 0.000 0.237 274 H C -2.743 172.730 175.328 0.241 0.000 1.391 274 H CA -1.894 54.281 56.048 0.212 0.000 1.477 274 H CB 0.449 30.320 29.762 0.183 0.000 1.520 274 H HN 0.488 nan 8.280 nan 0.000 0.502 275 P HA 0.203 nan 4.420 nan 0.000 0.276 275 P C -0.703 176.509 177.300 -0.146 0.000 1.244 275 P CA -0.173 63.080 63.100 0.255 0.000 0.801 275 P CB 1.535 33.561 31.700 0.543 0.000 1.006 276 Y N -0.341 119.669 120.300 -0.483 0.000 2.576 276 Y HA 0.300 4.850 4.550 -0.001 0.000 0.346 276 Y C -1.384 174.122 175.900 -0.658 0.000 1.018 276 Y CA -2.116 55.721 58.100 -0.437 0.000 1.050 276 Y CB 1.505 39.636 38.460 -0.549 0.000 1.280 276 Y HN 0.213 nan 8.280 nan 0.000 0.474 277 P HA -0.159 nan 4.420 nan 0.000 0.222 277 P C 0.340 177.430 177.300 -0.351 0.000 1.142 277 P CA 1.739 64.290 63.100 -0.916 0.000 0.788 277 P CB 0.186 31.592 31.700 -0.490 0.000 0.767 278 D N -3.037 117.285 120.400 -0.130 0.000 2.328 278 D HA -0.076 4.563 4.640 -0.001 0.000 0.221 278 D C 0.174 176.633 176.300 0.265 0.000 1.072 278 D CA -0.215 53.816 54.000 0.051 0.000 0.850 278 D CB -0.586 40.252 40.800 0.063 0.000 0.922 278 D HN 0.239 nan 8.370 nan 0.000 0.516 279 Y N 0.982 121.299 120.300 0.029 0.000 2.310 279 Y HA 0.192 4.741 4.550 -0.001 0.000 0.326 279 Y C 1.120 177.092 175.900 0.120 0.000 1.151 279 Y CA -1.077 57.084 58.100 0.101 0.000 1.195 279 Y CB 1.184 39.762 38.460 0.197 0.000 1.210 279 Y HN -0.259 nan 8.280 nan 0.000 0.483 280 E N 4.562 124.879 120.200 0.195 0.000 2.331 280 E HA 0.181 4.530 4.350 -0.001 0.000 0.272 280 E C -2.199 174.491 176.600 0.148 0.000 1.036 280 E CA -1.746 54.732 56.400 0.129 0.000 0.864 280 E CB 0.679 30.399 29.700 0.033 0.000 1.035 280 E HN 0.387 nan 8.360 nan 0.000 0.408 281 P HA 0.189 nan 4.420 nan 0.000 0.274 281 P C -0.270 177.050 177.300 0.034 0.000 1.246 281 P CA -0.232 62.951 63.100 0.139 0.000 0.795 281 P CB 0.857 32.644 31.700 0.145 0.000 1.006 282 L N 0.612 121.837 121.223 0.004 0.000 2.344 282 L HA 0.427 4.766 4.340 -0.001 0.000 0.272 282 L C 0.553 177.328 176.870 -0.158 0.000 1.035 282 L CA -0.412 54.340 54.840 -0.147 0.000 0.807 282 L CB 1.428 43.353 42.059 -0.222 0.000 1.237 282 L HN 0.383 nan 8.230 nan 0.000 0.442 283 S N 0.169 115.699 115.700 -0.284 0.000 2.548 283 S HA 0.596 5.065 4.470 -0.001 0.000 0.286 283 S C -1.609 172.777 174.600 -0.357 0.000 1.098 283 S CA -0.644 57.445 58.200 -0.185 0.000 0.930 283 S CB 1.500 64.656 63.200 -0.074 0.000 1.070 283 S HN 0.373 nan 8.310 nan 0.000 0.480 284 W N 1.580 122.845 121.300 -0.058 0.000 2.632 284 W HA 0.453 5.112 4.660 -0.001 0.000 0.328 284 W C 0.425 176.947 176.519 0.005 0.000 1.044 284 W CA -0.762 56.556 57.345 -0.046 0.000 1.225 284 W CB 0.961 30.372 29.460 -0.083 0.000 1.396 284 W HN 0.653 nan 8.180 nan 0.000 0.499 285 T N -0.879 113.821 114.554 0.243 0.000 2.930 285 T HA -0.066 4.284 4.350 -0.001 0.000 0.306 285 T C 0.639 175.488 174.700 0.250 0.000 1.045 285 T CA -0.204 62.017 62.100 0.201 0.000 1.134 285 T CB 0.749 69.707 68.868 0.150 0.000 0.961 285 T HN 0.484 nan 8.240 nan 0.000 0.545 286 Y N 2.614 123.006 120.300 0.153 0.000 2.193 286 Y HA -0.245 4.304 4.550 -0.001 0.000 0.285 286 Y C 1.985 178.006 175.900 0.202 0.000 1.166 286 Y CA 2.538 60.752 58.100 0.190 0.000 1.181 286 Y CB -0.504 38.041 38.460 0.142 0.000 0.976 286 Y HN 0.866 nan 8.280 nan 0.000 0.520 287 D N -1.451 119.061 120.400 0.187 0.000 2.309 287 D HA -0.159 4.480 4.640 -0.001 0.000 0.212 287 D C 1.279 177.589 176.300 0.017 0.000 0.968 287 D CA 1.307 55.360 54.000 0.088 0.000 0.882 287 D CB -0.744 40.129 40.800 0.122 0.000 0.918 287 D HN 0.314 nan 8.370 nan 0.000 0.503 288 N N -1.142 117.597 118.700 0.065 0.000 2.373 288 N HA 0.125 4.864 4.740 -0.001 0.000 0.181 288 N C -0.044 175.462 175.510 -0.008 0.000 1.082 288 N CA -0.212 52.875 53.050 0.063 0.000 0.885 288 N CB 0.017 38.621 38.487 0.195 0.000 0.977 288 N HN 0.155 nan 8.380 nan 0.000 0.462 289 F N 0.000 119.818 119.950 -0.220 0.000 2.286 289 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 289 F CA 0.000 57.821 58.000 -0.298 0.000 1.383 289 F CB 0.000 38.807 39.000 -0.322 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574