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 3lws_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXNRLRTSFQ QTTGQISGHG KRNVGVLKTA FAAVADEXAS DQYGTGAIIE DATA SEQUENCE PFEQKFADVL GXDDAVFFPS GTXAQQVALR IWSDETDNRT VAYHPLCHLE DATA SEQUENCE IHEQDGLKEL HPIETILVGA ADRLXTLDEI KALPDIACLL LELPQREIGG DATA SEQUENCE VAPAFSELET ISRYCRERGI RLHLDGARLF EXLPYYEKTA AEIAGLFDSI DATA SEQUENCE YISFYXGLGG IAGAILAGPA AFCQTARIWK RRYGGDLISL YPYIVSADYY DATA SEQUENCE YELRKDRXGQ YYEQAKQLAE QFNALPGVHT TPEVPVSNXF HLHFDGQAAD DATA SEQUENCE ISPKLEQVQE ETGLGFVGYL VDKDGYCSTE ISVGDAYGEL DQQTRDAGFA DATA SEQUENCE RLRQAF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.903 174.900 0.005 0.000 0.946 0 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 R N -0.529 119.981 120.500 0.017 0.000 2.081 3 R HA 0.049 4.389 4.340 -0.001 0.000 0.235 3 R C 1.867 178.188 176.300 0.034 0.000 1.131 3 R CA 1.574 57.686 56.100 0.021 0.000 0.960 3 R CB -1.594 28.712 30.300 0.010 0.000 0.856 3 R HN 0.555 nan 8.270 nan 0.000 0.436 4 L N 0.691 121.930 121.223 0.026 0.000 1.994 4 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 4 L C 2.670 179.588 176.870 0.079 0.000 1.071 4 L CA 2.593 57.455 54.840 0.037 0.000 0.745 4 L CB -1.103 40.954 42.059 -0.002 0.000 0.892 4 L HN 0.204 nan 8.230 nan 0.000 0.431 5 R N -1.112 119.429 120.500 0.068 0.000 2.083 5 R HA -0.164 4.175 4.340 -0.001 0.000 0.237 5 R C 2.317 178.701 176.300 0.140 0.000 1.137 5 R CA 2.014 58.175 56.100 0.101 0.000 0.951 5 R CB -1.543 28.797 30.300 0.066 0.000 0.851 5 R HN 0.732 nan 8.270 nan 0.000 0.434 6 T N 0.122 114.732 114.554 0.093 0.000 2.788 6 T HA -0.182 4.167 4.350 -0.001 0.000 0.268 6 T C 2.059 176.814 174.700 0.092 0.000 1.044 6 T CA 1.905 64.053 62.100 0.080 0.000 1.139 6 T CB -0.487 68.410 68.868 0.050 0.000 0.867 6 T HN 0.711 nan 8.240 nan 0.000 0.454 7 S N 1.029 116.793 115.700 0.105 0.000 2.368 7 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 7 S C 1.866 176.550 174.600 0.141 0.000 1.029 7 S CA 0.619 58.881 58.200 0.104 0.000 0.988 7 S CB -0.831 62.428 63.200 0.099 0.000 0.838 7 S HN 0.445 nan 8.310 nan 0.000 0.462 8 F N 2.595 122.563 119.950 0.030 0.000 2.113 8 F HA 0.008 4.534 4.527 -0.001 0.000 0.297 8 F C 2.693 178.505 175.800 0.019 0.000 1.103 8 F CA 1.671 59.688 58.000 0.028 0.000 1.248 8 F CB -0.374 38.649 39.000 0.040 0.000 0.999 8 F HN 0.146 nan 8.300 nan 0.000 0.475 9 Q N -0.195 119.715 119.800 0.183 0.000 2.291 9 Q HA -0.131 4.208 4.340 -0.001 0.000 0.205 9 Q C 1.450 177.437 176.000 -0.022 0.000 0.970 9 Q CA 0.855 56.703 55.803 0.075 0.000 0.876 9 Q CB -0.424 28.385 28.738 0.118 0.000 0.935 9 Q HN 0.498 nan 8.270 nan 0.000 0.455 10 Q N 0.541 120.331 119.800 -0.017 0.000 2.247 10 Q HA 0.074 4.414 4.340 -0.001 0.000 0.205 10 Q C 0.427 176.385 176.000 -0.070 0.000 0.896 10 Q CA 0.118 55.902 55.803 -0.031 0.000 0.950 10 Q CB -0.032 28.704 28.738 -0.003 0.000 1.054 10 Q HN 0.363 nan 8.270 nan 0.000 0.482 11 T N -2.401 112.066 114.554 -0.145 0.000 2.899 11 T HA 0.289 4.638 4.350 -0.001 0.000 0.284 11 T C 1.308 175.907 174.700 -0.168 0.000 1.004 11 T CA -0.039 61.955 62.100 -0.177 0.000 1.043 11 T CB 1.462 70.157 68.868 -0.288 0.000 1.013 11 T HN 0.192 nan 8.240 nan 0.000 0.518 12 T N -1.900 112.572 114.554 -0.136 0.000 3.037 12 T HA 0.445 4.795 4.350 -0.001 0.000 0.251 12 T C 0.880 175.508 174.700 -0.120 0.000 1.079 12 T CA 0.135 62.171 62.100 -0.105 0.000 1.067 12 T CB -0.143 68.681 68.868 -0.073 0.000 0.948 12 T HN 1.098 nan 8.240 nan 0.000 0.496 13 G N -0.085 108.617 108.800 -0.165 0.000 2.692 13 G HA2 0.631 4.590 3.960 -0.001 0.000 0.291 13 G HA3 0.631 4.590 3.960 -0.001 0.000 0.291 13 G C -2.229 172.523 174.900 -0.246 0.000 1.423 13 G CA -0.989 44.009 45.100 -0.169 0.000 0.843 13 G HN 0.244 nan 8.290 nan 0.000 0.486 14 Q N -0.800 118.882 119.800 -0.198 0.000 2.416 14 Q HA 0.396 4.735 4.340 -0.001 0.000 0.281 14 Q C 1.001 176.982 176.000 -0.032 0.000 1.067 14 Q CA -0.799 54.893 55.803 -0.186 0.000 0.809 14 Q CB 2.634 31.256 28.738 -0.193 0.000 1.418 14 Q HN 0.654 nan 8.270 nan 0.000 0.411 15 I N -2.901 117.691 120.570 0.036 0.000 2.876 15 I HA 0.187 4.356 4.170 -0.001 0.000 0.264 15 I C 0.611 176.824 176.117 0.160 0.000 1.204 15 I CA 0.496 61.925 61.300 0.215 0.000 1.485 15 I CB 0.430 38.599 38.000 0.280 0.000 1.103 15 I HN 0.300 nan 8.210 nan 0.000 0.446 16 S N 0.314 116.089 115.700 0.124 0.000 2.578 16 S HA 0.701 5.170 4.470 -0.001 0.000 0.301 16 S C 0.174 174.772 174.600 -0.002 0.000 1.091 16 S CA 0.255 58.475 58.200 0.034 0.000 1.032 16 S CB 0.935 64.155 63.200 0.032 0.000 1.064 16 S HN 0.912 nan 8.310 nan 0.000 0.508 17 G N 2.739 111.448 108.800 -0.153 0.000 2.645 17 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.239 17 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.239 17 G C -0.228 174.461 174.900 -0.352 0.000 1.331 17 G CA 0.075 45.032 45.100 -0.238 0.000 0.890 17 G HN 0.849 nan 8.290 nan 0.000 0.572 18 H N 1.231 120.296 119.070 -0.007 0.000 2.662 18 H HA 0.460 5.015 4.556 -0.001 0.000 0.268 18 H C 1.355 176.697 175.328 0.024 0.000 1.152 18 H CA 1.188 57.236 56.048 0.000 0.000 1.072 18 H CB 0.285 30.047 29.762 -0.000 0.000 1.660 18 H HN 2.050 nan 8.280 nan 0.000 0.584 19 G N 1.470 110.335 108.800 0.109 0.000 2.631 19 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.504 19 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.504 19 G C -0.820 174.128 174.900 0.080 0.000 1.306 19 G CA -1.075 44.069 45.100 0.073 0.000 0.897 19 G HN 0.128 nan 8.290 nan 0.000 0.520 20 K N -0.054 120.380 120.400 0.056 0.000 2.485 20 K HA 0.276 4.595 4.320 -0.001 0.000 0.277 20 K C 1.126 177.762 176.600 0.060 0.000 0.990 20 K CA 0.262 56.583 56.287 0.058 0.000 0.994 20 K CB 0.374 32.898 32.500 0.040 0.000 0.906 20 K HN 0.593 nan 8.250 nan 0.000 0.488 21 R N 3.385 123.922 120.500 0.062 0.000 2.419 21 R HA 0.056 4.395 4.340 -0.001 0.000 0.305 21 R C -0.793 175.531 176.300 0.040 0.000 1.242 21 R CA -0.258 55.873 56.100 0.052 0.000 1.105 21 R CB -0.551 29.783 30.300 0.056 0.000 1.116 21 R HN 0.758 nan 8.270 nan 0.000 0.523 22 N N 0.800 119.523 118.700 0.037 0.000 2.629 22 N HA 0.071 4.810 4.740 -0.001 0.000 0.279 22 N C 0.435 175.966 175.510 0.034 0.000 1.344 22 N CA -0.925 52.144 53.050 0.032 0.000 0.789 22 N CB 0.731 39.237 38.487 0.031 0.000 1.508 22 N HN -0.060 nan 8.380 nan 0.000 0.516 23 V N 0.143 120.072 119.914 0.025 0.000 2.490 23 V HA -0.089 4.030 4.120 -0.001 0.000 0.250 23 V C 2.322 178.438 176.094 0.036 0.000 1.061 23 V CA 2.412 64.725 62.300 0.022 0.000 1.064 23 V CB -1.360 30.466 31.823 0.005 0.000 0.670 23 V HN 0.897 nan 8.190 nan 0.000 0.461 24 G N 0.005 108.830 108.800 0.041 0.000 2.507 24 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.221 24 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.221 24 G C 1.616 176.570 174.900 0.090 0.000 1.119 24 G CA 1.358 46.492 45.100 0.056 0.000 0.751 24 G HN 0.432 nan 8.290 nan 0.000 0.574 25 V N 0.418 120.389 119.914 0.095 0.000 2.343 25 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 25 V C 2.654 178.884 176.094 0.227 0.000 1.051 25 V CA 1.698 64.082 62.300 0.140 0.000 1.036 25 V CB -0.451 31.386 31.823 0.023 0.000 0.654 25 V HN 0.374 nan 8.190 nan 0.000 0.451 26 L N 0.062 121.383 121.223 0.163 0.000 2.005 26 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 26 L C 2.459 179.452 176.870 0.206 0.000 1.072 26 L CA 1.967 56.930 54.840 0.204 0.000 0.744 26 L CB -0.592 41.526 42.059 0.099 0.000 0.895 26 L HN 0.183 nan 8.230 nan 0.000 0.433 27 K N -1.270 119.195 120.400 0.109 0.000 2.097 27 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 27 K C 1.868 178.488 176.600 0.033 0.000 1.049 27 K CA 1.770 58.105 56.287 0.080 0.000 0.933 27 K CB -0.440 32.083 32.500 0.038 0.000 0.717 27 K HN 0.393 nan 8.250 nan 0.000 0.442 28 T N 1.285 115.840 114.554 0.002 0.000 2.720 28 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 28 T C 2.032 176.442 174.700 -0.482 0.000 1.037 28 T CA 1.524 63.552 62.100 -0.121 0.000 1.144 28 T CB -0.292 68.577 68.868 0.001 0.000 0.864 28 T HN 0.352 nan 8.240 nan 0.000 0.444 29 A N 0.297 122.824 122.820 -0.490 0.000 1.972 29 A HA 0.048 4.367 4.320 -0.001 0.000 0.219 29 A C 1.733 178.922 177.584 -0.660 0.000 1.169 29 A CA 1.186 52.687 52.037 -0.894 0.000 0.635 29 A CB -0.706 18.055 19.000 -0.399 0.000 0.810 29 A HN 0.533 nan 8.150 nan 0.000 0.446 30 F N -1.204 118.600 119.950 -0.243 0.000 2.695 30 F HA 0.333 4.859 4.527 -0.001 0.000 0.303 30 F C 2.319 178.055 175.800 -0.106 0.000 1.091 30 F CA 0.195 58.117 58.000 -0.130 0.000 1.300 30 F CB 0.118 39.075 39.000 -0.073 0.000 1.071 30 F HN 0.230 nan 8.300 nan 0.000 0.578 31 A N 0.315 123.124 122.820 -0.019 0.000 1.908 31 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 31 A C 2.221 179.802 177.584 -0.005 0.000 1.181 31 A CA 1.844 53.877 52.037 -0.006 0.000 0.627 31 A CB -0.914 18.070 19.000 -0.027 0.000 0.818 31 A HN 0.237 nan 8.150 nan 0.000 0.445 32 A N -0.883 121.919 122.820 -0.029 0.000 2.307 32 A HA 0.495 4.814 4.320 -0.001 0.000 0.218 32 A C 0.429 178.005 177.584 -0.013 0.000 1.228 32 A CA -0.011 52.020 52.037 -0.009 0.000 0.857 32 A CB -0.246 18.759 19.000 0.007 0.000 0.897 32 A HN 0.225 nan 8.150 nan 0.000 0.495 33 V N 0.816 120.723 119.914 -0.011 0.000 2.509 33 V HA 0.527 4.646 4.120 -0.001 0.000 0.284 33 V C 0.774 176.883 176.094 0.024 0.000 1.047 33 V CA -0.619 61.676 62.300 -0.008 0.000 0.952 33 V CB 1.062 32.871 31.823 -0.023 0.000 0.988 33 V HN 0.439 nan 8.190 nan 0.000 0.469 34 A N 2.754 125.575 122.820 0.001 0.000 2.454 34 A HA 0.226 4.546 4.320 -0.001 0.000 0.260 34 A C 1.039 178.618 177.584 -0.007 0.000 1.106 34 A CA -0.355 51.679 52.037 -0.004 0.000 0.780 34 A CB -0.089 18.901 19.000 -0.017 0.000 1.044 34 A HN 0.900 nan 8.150 nan 0.000 0.498 35 D N 1.653 122.049 120.400 -0.006 0.000 2.182 35 D HA -0.095 4.545 4.640 -0.001 0.000 0.201 35 D C 0.697 176.971 176.300 -0.044 0.000 0.986 35 D CA 1.497 55.486 54.000 -0.019 0.000 0.847 35 D CB 0.023 40.812 40.800 -0.018 0.000 0.942 35 D HN 0.767 nan 8.370 nan 0.000 0.467 39 S N 1.119 116.691 115.700 -0.213 0.000 2.593 39 S HA 0.430 4.899 4.470 -0.001 0.000 0.269 39 S C 0.274 174.842 174.600 -0.054 0.000 1.334 39 S CA 0.200 58.287 58.200 -0.188 0.000 1.015 39 S CB 0.144 63.330 63.200 -0.024 0.000 0.912 39 S HN 0.951 nan 8.310 nan 0.000 0.541 40 D N 1.630 122.042 120.400 0.021 0.000 2.360 40 D HA 0.131 4.770 4.640 -0.001 0.000 0.242 40 D C -0.359 175.920 176.300 -0.034 0.000 1.184 40 D CA -0.229 53.771 54.000 0.001 0.000 0.930 40 D CB 0.370 41.171 40.800 0.002 0.000 1.161 40 D HN 0.617 nan 8.370 nan 0.000 0.447 41 Q N 0.436 120.211 119.800 -0.041 0.000 2.350 41 Q HA 0.158 4.497 4.340 -0.001 0.000 0.255 41 Q C -1.265 174.742 176.000 0.011 0.000 0.951 41 Q CA -0.829 54.915 55.803 -0.098 0.000 0.751 41 Q CB 0.435 29.164 28.738 -0.015 0.000 1.296 41 Q HN 0.433 nan 8.270 nan 0.000 0.453 42 Y N 1.887 122.199 120.300 0.020 0.000 3.037 42 Y HA -0.311 4.239 4.550 -0.001 0.000 0.204 42 Y C 1.140 177.044 175.900 0.007 0.000 1.275 42 Y CA 1.700 59.807 58.100 0.012 0.000 1.066 42 Y CB -1.723 36.742 38.460 0.009 0.000 1.305 42 Y HN 1.015 nan 8.280 nan 0.000 0.499 43 G N -1.264 107.593 108.800 0.094 0.000 2.179 43 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.260 43 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.260 43 G C 0.302 175.240 174.900 0.064 0.000 0.977 43 G CA 0.823 45.962 45.100 0.065 0.000 0.641 43 G HN 1.381 nan 8.290 nan 0.000 0.533 44 T N -3.426 111.169 114.554 0.067 0.000 2.716 44 T HA 0.950 5.300 4.350 -0.001 0.000 0.286 44 T C 0.977 175.703 174.700 0.043 0.000 1.052 44 T CA 0.662 62.798 62.100 0.059 0.000 1.024 44 T CB 2.030 70.936 68.868 0.063 0.000 1.349 44 T HN 2.291 nan 8.240 nan 0.000 0.525 45 G N 0.388 109.211 108.800 0.039 0.000 2.568 45 G HA2 0.372 4.331 3.960 -0.001 0.000 0.222 45 G HA3 0.372 4.331 3.960 -0.001 0.000 0.222 45 G C 0.222 175.133 174.900 0.019 0.000 1.321 45 G CA -0.158 44.957 45.100 0.025 0.000 0.893 45 G HN 1.883 nan 8.290 nan 0.000 0.569 46 A N -0.732 122.089 122.820 0.002 0.000 2.507 46 A HA 0.665 4.985 4.320 -0.001 0.000 0.235 46 A C 1.855 179.432 177.584 -0.012 0.000 1.070 46 A CA 1.442 53.475 52.037 -0.007 0.000 0.768 46 A CB -0.214 18.767 19.000 -0.031 0.000 1.011 46 A HN 2.147 nan 8.150 nan 0.000 0.502 47 I N -1.061 119.505 120.570 -0.006 0.000 4.407 47 I HA -0.400 3.769 4.170 -0.001 0.000 0.066 47 I C 1.739 177.865 176.117 0.015 0.000 0.591 47 I CA 1.914 63.209 61.300 -0.009 0.000 1.050 47 I CB -1.386 36.586 38.000 -0.047 0.000 0.939 47 I HN 0.735 nan 8.210 nan 0.000 0.169 48 I N 0.937 121.506 120.570 -0.002 0.000 2.333 48 I HA -0.206 3.964 4.170 -0.001 0.000 0.246 48 I C 2.359 178.551 176.117 0.125 0.000 1.106 48 I CA 1.929 63.238 61.300 0.015 0.000 1.411 48 I CB -0.085 37.905 38.000 -0.016 0.000 1.082 48 I HN 0.275 nan 8.210 nan 0.000 0.420 49 E N 0.772 121.031 120.200 0.099 0.000 2.072 49 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 49 E C -0.702 175.977 176.600 0.132 0.000 0.985 49 E CA 1.192 57.660 56.400 0.114 0.000 0.801 49 E CB -1.047 28.700 29.700 0.079 0.000 0.750 49 E HN 0.489 nan 8.360 nan 0.000 0.452 50 P HA -0.169 nan 4.420 nan 0.000 0.217 50 P C 1.144 178.542 177.300 0.164 0.000 1.150 50 P CA 0.997 64.166 63.100 0.115 0.000 0.832 50 P CB -0.086 31.670 31.700 0.094 0.000 0.787 51 F N 1.144 121.146 119.950 0.085 0.000 2.075 51 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 51 F C 2.106 178.074 175.800 0.279 0.000 1.113 51 F CA 1.647 59.746 58.000 0.166 0.000 1.218 51 F CB -0.465 38.568 39.000 0.056 0.000 0.984 51 F HN -0.117 nan 8.300 nan 0.000 0.472 52 E N -0.264 120.180 120.200 0.406 0.000 2.077 52 E HA -0.281 4.068 4.350 -0.001 0.000 0.193 52 E C 2.161 178.885 176.600 0.207 0.000 0.989 52 E CA 1.631 58.233 56.400 0.335 0.000 0.800 52 E CB -0.307 29.576 29.700 0.306 0.000 0.746 52 E HN 0.603 nan 8.360 nan 0.000 0.452 53 Q N 0.824 120.710 119.800 0.144 0.000 2.050 53 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 53 Q C 2.185 178.195 176.000 0.016 0.000 0.980 53 Q CA 1.353 57.205 55.803 0.082 0.000 0.840 53 Q CB -0.157 28.620 28.738 0.064 0.000 0.898 53 Q HN 0.109 nan 8.270 nan 0.000 0.424 54 K N 0.376 120.749 120.400 -0.044 0.000 2.020 54 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 54 K C 1.597 177.963 176.600 -0.390 0.000 1.050 54 K CA 1.678 57.821 56.287 -0.239 0.000 0.929 54 K CB -0.126 32.169 32.500 -0.342 0.000 0.714 54 K HN 0.103 nan 8.250 nan 0.000 0.443 55 F N 0.278 120.122 119.950 -0.177 0.000 2.512 55 F HA 0.118 4.644 4.527 -0.001 0.000 0.296 55 F C 2.289 178.100 175.800 0.019 0.000 1.110 55 F CA 0.549 58.490 58.000 -0.098 0.000 1.446 55 F CB -0.241 38.692 39.000 -0.112 0.000 1.092 55 F HN 0.139 nan 8.300 nan 0.000 0.554 56 A N 0.423 123.344 122.820 0.168 0.000 1.873 56 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 56 A C 1.965 179.594 177.584 0.076 0.000 1.193 56 A CA 2.378 54.497 52.037 0.137 0.000 0.629 56 A CB -0.857 18.221 19.000 0.130 0.000 0.826 56 A HN 0.254 nan 8.150 nan 0.000 0.447 57 D N -0.505 119.905 120.400 0.018 0.000 2.117 57 D HA -0.081 4.558 4.640 -0.001 0.000 0.198 57 D C 2.040 178.328 176.300 -0.021 0.000 0.982 57 D CA 1.281 55.276 54.000 -0.009 0.000 0.828 57 D CB -0.590 40.185 40.800 -0.040 0.000 0.967 57 D HN 0.187 nan 8.370 nan 0.000 0.464 58 V N 0.840 120.707 119.914 -0.078 0.000 2.332 58 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 58 V C 2.313 178.444 176.094 0.061 0.000 1.055 58 V CA 1.316 63.593 62.300 -0.038 0.000 1.038 58 V CB -0.328 31.416 31.823 -0.132 0.000 0.651 58 V HN 0.222 nan 8.190 nan 0.000 0.450 59 L N -0.726 120.547 121.223 0.083 0.000 2.567 59 L HA 0.405 4.744 4.340 -0.001 0.000 0.225 59 L C 1.236 178.149 176.870 0.071 0.000 1.119 59 L CA 0.512 55.402 54.840 0.082 0.000 0.871 59 L CB -0.669 41.450 42.059 0.101 0.000 1.036 59 L HN 0.518 nan 8.230 nan 0.000 0.459 63 D N -0.532 119.966 120.400 0.165 0.000 2.671 63 D HA 0.702 5.342 4.640 -0.001 0.000 0.273 63 D C -1.781 174.655 176.300 0.226 0.000 1.264 63 D CA -0.359 53.749 54.000 0.179 0.000 0.788 63 D CB 1.836 42.740 40.800 0.172 0.000 1.324 63 D HN 0.076 nan 8.370 nan 0.000 0.424 64 A N 0.355 123.320 122.820 0.242 0.000 2.547 64 A HA 0.662 4.981 4.320 -0.001 0.000 0.297 64 A C -1.712 176.057 177.584 0.307 0.000 1.056 64 A CA -0.529 51.686 52.037 0.296 0.000 0.688 64 A CB 1.560 20.745 19.000 0.308 0.000 1.282 64 A HN 0.401 nan 8.150 nan 0.000 0.400 65 V N 1.519 121.648 119.914 0.358 0.000 2.531 65 V HA 0.457 4.576 4.120 -0.001 0.000 0.301 65 V C -0.688 175.643 176.094 0.394 0.000 1.034 65 V CA -0.406 62.083 62.300 0.314 0.000 0.865 65 V CB 1.516 33.486 31.823 0.244 0.000 0.995 65 V HN 0.853 nan 8.190 nan 0.000 0.424 66 F N 5.204 125.258 119.950 0.174 0.000 2.445 66 F HA 0.620 5.146 4.527 -0.001 0.000 0.359 66 F C -0.558 175.240 175.800 -0.002 0.000 1.101 66 F CA -0.134 57.979 58.000 0.189 0.000 1.177 66 F CB 0.308 39.365 39.000 0.095 0.000 1.110 66 F HN 0.358 nan 8.300 nan 0.000 0.522 67 F N 7.492 127.280 119.950 -0.269 0.000 2.492 67 F HA 0.392 4.918 4.527 -0.001 0.000 0.327 67 F C -1.391 174.198 175.800 -0.352 0.000 1.079 67 F CA -1.984 55.904 58.000 -0.187 0.000 0.967 67 F CB 1.323 40.233 39.000 -0.150 0.000 1.169 67 F HN 0.339 nan 8.300 nan 0.000 0.472 68 P HA -0.061 nan 4.420 nan 0.000 0.221 68 P C -0.289 176.952 177.300 -0.098 0.000 1.150 68 P CA 0.970 64.049 63.100 -0.035 0.000 0.800 68 P CB 0.266 31.979 31.700 0.022 0.000 0.787 69 S N -2.857 112.836 115.700 -0.013 0.000 2.564 69 S HA 0.592 5.061 4.470 -0.001 0.000 0.274 69 S C 1.233 175.760 174.600 -0.122 0.000 1.124 69 S CA -0.229 57.948 58.200 -0.038 0.000 0.869 69 S CB 1.242 64.419 63.200 -0.037 0.000 1.105 69 S HN 0.025 nan 8.310 nan 0.000 0.472 70 G N 1.188 109.886 108.800 -0.170 0.000 2.432 70 G HA2 0.067 4.027 3.960 -0.001 0.000 0.219 70 G HA3 0.067 4.027 3.960 -0.001 0.000 0.219 70 G C 0.671 175.198 174.900 -0.621 0.000 1.135 70 G CA 0.992 45.670 45.100 -0.704 0.000 0.767 70 G HN 0.798 nan 8.290 nan 0.000 0.550 74 Q N 0.293 119.734 119.800 -0.598 0.000 2.163 74 Q HA -0.067 4.272 4.340 -0.001 0.000 0.198 74 Q C 1.973 177.737 176.000 -0.394 0.000 0.954 74 Q CA 1.297 56.838 55.803 -0.438 0.000 0.851 74 Q CB -0.064 28.480 28.738 -0.324 0.000 0.928 74 Q HN 0.786 nan 8.270 nan 0.000 0.459 75 Q N 0.215 119.803 119.800 -0.354 0.000 2.077 75 Q HA -0.185 4.154 4.340 -0.001 0.000 0.206 75 Q C 2.252 177.956 176.000 -0.493 0.000 0.989 75 Q CA 1.764 57.386 55.803 -0.301 0.000 0.853 75 Q CB -0.211 28.466 28.738 -0.101 0.000 0.907 75 Q HN 0.200 nan 8.270 nan 0.000 0.418 76 V N 0.885 120.456 119.914 -0.571 0.000 2.295 76 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 76 V C 2.300 178.045 176.094 -0.581 0.000 1.049 76 V CA 1.838 63.759 62.300 -0.631 0.000 1.024 76 V CB -1.082 30.439 31.823 -0.503 0.000 0.648 76 V HN 0.441 nan 8.190 nan 0.000 0.447 77 A N -0.255 122.291 122.820 -0.457 0.000 1.883 77 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 77 A C 2.227 179.661 177.584 -0.249 0.000 1.186 77 A CA 2.084 53.968 52.037 -0.255 0.000 0.624 77 A CB -0.589 18.260 19.000 -0.250 0.000 0.822 77 A HN 0.506 nan 8.150 nan 0.000 0.444 78 L N -1.487 119.580 121.223 -0.260 0.000 2.056 78 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 78 L C 2.777 179.541 176.870 -0.176 0.000 1.078 78 L CA 1.613 56.388 54.840 -0.109 0.000 0.749 78 L CB -0.459 41.539 42.059 -0.102 0.000 0.901 78 L HN 0.391 nan 8.230 nan 0.000 0.433 79 R N 1.085 121.324 120.500 -0.436 0.000 2.081 79 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 79 R C 2.034 178.167 176.300 -0.278 0.000 1.131 79 R CA 1.667 57.466 56.100 -0.501 0.000 0.960 79 R CB -0.703 28.967 30.300 -1.051 0.000 0.856 79 R HN 0.264 nan 8.270 nan 0.000 0.436 80 I N -1.030 119.338 120.570 -0.336 0.000 2.127 80 I HA -0.306 3.864 4.170 -0.001 0.000 0.241 80 I C 2.047 178.160 176.117 -0.006 0.000 1.075 80 I CA 1.843 63.026 61.300 -0.195 0.000 1.334 80 I CB -0.430 37.315 38.000 -0.425 0.000 1.040 80 I HN 0.259 nan 8.210 nan 0.000 0.405 81 W N 0.178 121.550 121.300 0.120 0.000 2.363 81 W HA -0.217 4.442 4.660 -0.001 0.000 0.296 81 W C 3.067 179.610 176.519 0.040 0.000 1.212 81 W CA 0.747 58.148 57.345 0.092 0.000 1.260 81 W CB -0.451 29.047 29.460 0.064 0.000 1.131 81 W HN 0.066 nan 8.180 nan 0.000 0.530 82 S N 0.587 116.415 115.700 0.213 0.000 2.353 82 S HA -0.227 4.242 4.470 -0.001 0.000 0.222 82 S C 1.518 176.188 174.600 0.117 0.000 1.035 82 S CA 2.066 60.336 58.200 0.117 0.000 1.025 82 S CB -0.572 62.651 63.200 0.037 0.000 0.902 82 S HN 0.101 nan 8.310 nan 0.000 0.440 83 D N 0.893 121.362 120.400 0.115 0.000 2.133 83 D HA -0.128 4.512 4.640 -0.001 0.000 0.195 83 D C 1.979 178.368 176.300 0.148 0.000 0.997 83 D CA 1.360 55.440 54.000 0.133 0.000 0.840 83 D CB -0.488 40.408 40.800 0.161 0.000 0.947 83 D HN 0.676 nan 8.370 nan 0.000 0.452 84 E N -0.307 120.012 120.200 0.199 0.000 2.152 84 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 84 E C 1.429 178.133 176.600 0.173 0.000 0.983 84 E CA 1.328 57.860 56.400 0.219 0.000 0.818 84 E CB 0.187 30.101 29.700 0.357 0.000 0.758 84 E HN 0.344 nan 8.360 nan 0.000 0.467 85 T N -2.072 112.579 114.554 0.161 0.000 3.107 85 T HA 0.023 4.372 4.350 -0.001 0.000 0.249 85 T C 0.311 175.054 174.700 0.072 0.000 1.096 85 T CA 0.355 62.514 62.100 0.098 0.000 1.012 85 T CB 0.110 69.025 68.868 0.078 0.000 0.977 85 T HN 0.063 nan 8.240 nan 0.000 0.527 86 D N 1.749 122.197 120.400 0.081 0.000 2.811 86 D HA -0.144 4.495 4.640 -0.001 0.000 0.231 86 D C -0.408 175.922 176.300 0.049 0.000 1.157 86 D CA 0.717 54.754 54.000 0.063 0.000 0.716 86 D CB -1.384 39.447 40.800 0.051 0.000 1.077 86 D HN 0.546 nan 8.370 nan 0.000 0.428 87 N N 0.197 118.928 118.700 0.051 0.000 2.399 87 N HA 0.216 4.955 4.740 -0.001 0.000 0.284 87 N C 0.199 175.729 175.510 0.034 0.000 1.025 87 N CA -0.437 52.634 53.050 0.034 0.000 0.885 87 N CB 1.015 39.517 38.487 0.025 0.000 1.339 87 N HN -0.013 nan 8.380 nan 0.000 0.487 88 R N 1.453 121.967 120.500 0.024 0.000 2.480 88 R HA 0.205 4.545 4.340 -0.001 0.000 0.277 88 R C -0.321 175.979 176.300 0.000 0.000 1.008 88 R CA 0.045 56.157 56.100 0.019 0.000 1.090 88 R CB 0.299 30.613 30.300 0.025 0.000 1.234 88 R HN 0.354 nan 8.270 nan 0.000 0.549 89 T N 1.058 115.607 114.554 -0.009 0.000 2.812 89 T HA 0.385 4.735 4.350 -0.001 0.000 0.282 89 T C -0.213 174.459 174.700 -0.047 0.000 0.990 89 T CA -0.658 61.421 62.100 -0.035 0.000 0.960 89 T CB 2.082 70.930 68.868 -0.034 0.000 0.948 89 T HN 0.034 nan 8.240 nan 0.000 0.438 90 V N 0.173 120.030 119.914 -0.094 0.000 3.046 90 V HA 1.067 5.186 4.120 -0.001 0.000 0.316 90 V C -0.579 175.373 176.094 -0.237 0.000 1.104 90 V CA -1.320 60.910 62.300 -0.117 0.000 1.006 90 V CB 1.547 33.320 31.823 -0.083 0.000 1.058 90 V HN 1.070 nan 8.190 nan 0.000 0.440 91 A N 2.191 124.890 122.820 -0.201 0.000 2.386 91 A HA 1.062 5.382 4.320 -0.001 0.000 0.311 91 A C -1.113 176.388 177.584 -0.138 0.000 1.068 91 A CA -0.529 51.373 52.037 -0.225 0.000 0.743 91 A CB 1.568 20.526 19.000 -0.071 0.000 1.258 91 A HN 2.139 nan 8.150 nan 0.000 0.429 92 Y N -0.985 119.351 120.300 0.059 0.000 2.779 92 Y HA 0.494 5.044 4.550 -0.001 0.000 0.340 92 Y C -0.319 175.638 175.900 0.096 0.000 1.252 92 Y CA -1.395 56.760 58.100 0.092 0.000 1.072 92 Y CB 0.246 38.769 38.460 0.105 0.000 1.343 92 Y HN 0.841 nan 8.280 nan 0.000 0.450 93 H N 2.825 122.084 119.070 0.314 0.000 2.852 93 H HA 0.157 4.713 4.556 -0.001 0.000 0.362 93 H C -1.970 173.474 175.328 0.195 0.000 1.122 93 H CA -0.961 55.195 56.048 0.180 0.000 1.419 93 H CB 1.663 31.486 29.762 0.101 0.000 1.401 93 H HN 0.438 nan 8.280 nan 0.000 0.609 94 P HA -0.098 nan 4.420 nan 0.000 0.219 94 P C 0.885 178.225 177.300 0.065 0.000 1.146 94 P CA 1.316 64.357 63.100 -0.099 0.000 0.808 94 P CB 0.154 31.712 31.700 -0.236 0.000 0.779 95 L N -1.745 119.644 121.223 0.276 0.000 2.848 95 L HA 0.192 4.532 4.340 -0.001 0.000 0.240 95 L C 0.839 177.759 176.870 0.082 0.000 1.232 95 L CA -0.743 54.199 54.840 0.169 0.000 1.031 95 L CB -0.513 41.676 42.059 0.218 0.000 1.338 95 L HN -0.023 nan 8.230 nan 0.000 0.509 96 C N 0.011 119.318 119.300 0.012 0.000 2.634 96 C HA -0.106 4.353 4.460 -0.001 0.000 0.417 96 C C 2.283 177.157 174.990 -0.193 0.000 1.334 96 C CA -0.044 58.850 59.018 -0.207 0.000 1.829 96 C CB 0.122 27.377 27.740 -0.809 0.000 2.665 96 C HN 0.612 nan 8.230 nan 0.000 0.614 97 H N 2.194 121.161 119.070 -0.172 0.000 2.456 97 H HA -0.081 4.474 4.556 -0.001 0.000 0.296 97 H C 1.648 176.914 175.328 -0.103 0.000 1.079 97 H CA 2.243 58.261 56.048 -0.049 0.000 1.322 97 H CB 0.237 30.013 29.762 0.024 0.000 1.388 97 H HN 0.757 nan 8.280 nan 0.000 0.538 98 L N 0.584 121.736 121.223 -0.117 0.000 2.217 98 L HA -0.077 4.263 4.340 -0.001 0.000 0.211 98 L C 2.566 179.386 176.870 -0.084 0.000 1.107 98 L CA 1.115 55.901 54.840 -0.091 0.000 0.783 98 L CB -0.235 41.785 42.059 -0.066 0.000 0.919 98 L HN 0.160 nan 8.230 nan 0.000 0.442 99 E N 0.519 120.617 120.200 -0.169 0.000 2.107 99 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 99 E C 1.851 178.387 176.600 -0.106 0.000 0.982 99 E CA 1.452 57.831 56.400 -0.037 0.000 0.809 99 E CB 0.103 29.818 29.700 0.025 0.000 0.756 99 E HN 0.600 nan 8.360 nan 0.000 0.459 100 I N -4.241 116.184 120.570 -0.243 0.000 4.403 100 I HA 0.290 4.460 4.170 -0.001 0.000 0.331 100 I C 0.826 176.677 176.117 -0.445 0.000 1.327 100 I CA -0.104 60.984 61.300 -0.353 0.000 1.175 100 I CB 0.412 38.127 38.000 -0.476 0.000 1.165 100 I HN -0.072 nan 8.210 nan 0.000 0.413 101 H N 1.520 120.402 119.070 -0.313 0.000 2.785 101 H HA 0.412 4.968 4.556 -0.001 0.000 0.268 101 H C 0.022 175.165 175.328 -0.309 0.000 1.153 101 H CA 0.067 55.867 56.048 -0.413 0.000 1.111 101 H CB 0.645 29.892 29.762 -0.858 0.000 1.633 101 H HN 0.535 nan 8.280 nan 0.000 0.576 102 E N 0.917 121.062 120.200 -0.092 0.000 2.812 102 E HA 0.068 4.418 4.350 -0.001 0.000 0.211 102 E C 0.017 176.621 176.600 0.006 0.000 0.986 102 E CA -0.130 56.260 56.400 -0.016 0.000 1.119 102 E CB 0.838 30.546 29.700 0.014 0.000 1.046 102 E HN 0.017 nan 8.360 nan 0.000 0.474 103 Q N 1.039 120.836 119.800 -0.005 0.000 2.435 103 Q HA -0.232 4.107 4.340 -0.001 0.000 0.286 103 Q C -0.739 175.266 176.000 0.008 0.000 1.229 103 Q CA 1.335 57.139 55.803 0.001 0.000 0.884 103 Q CB -1.714 27.029 28.738 0.009 0.000 1.245 103 Q HN 0.600 nan 8.270 nan 0.000 0.488 104 D N -3.197 117.208 120.400 0.008 0.000 2.870 104 D HA -0.215 4.424 4.640 -0.001 0.000 0.228 104 D C 1.093 177.418 176.300 0.041 0.000 1.147 104 D CA 1.047 55.062 54.000 0.025 0.000 0.757 104 D CB -1.529 39.283 40.800 0.019 0.000 1.091 104 D HN 0.633 nan 8.370 nan 0.000 0.429 105 G N 0.446 109.278 108.800 0.053 0.000 2.440 105 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 105 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 105 G C 1.603 176.573 174.900 0.118 0.000 1.154 105 G CA 1.044 46.191 45.100 0.078 0.000 0.767 105 G HN 0.372 nan 8.290 nan 0.000 0.552 106 L N 0.559 121.858 121.223 0.127 0.000 1.989 106 L HA 0.005 4.344 4.340 -0.001 0.000 0.211 106 L C 2.688 179.649 176.870 0.152 0.000 1.071 106 L CA 2.139 57.077 54.840 0.164 0.000 0.749 106 L CB -0.440 41.690 42.059 0.118 0.000 0.890 106 L HN 0.162 nan 8.230 nan 0.000 0.431 107 K N -1.015 119.442 120.400 0.094 0.000 2.296 107 K HA -0.056 4.263 4.320 -0.001 0.000 0.200 107 K C 1.875 178.499 176.600 0.040 0.000 1.048 107 K CA 0.884 57.210 56.287 0.065 0.000 0.966 107 K CB 0.020 32.548 32.500 0.048 0.000 0.754 107 K HN 0.353 nan 8.250 nan 0.000 0.466 108 E N 0.496 120.712 120.200 0.027 0.000 2.190 108 E HA -0.000 4.349 4.350 -0.001 0.000 0.191 108 E C 1.742 178.306 176.600 -0.059 0.000 0.978 108 E CA 0.727 57.121 56.400 -0.009 0.000 0.839 108 E CB 0.283 29.979 29.700 -0.007 0.000 0.787 108 E HN 0.262 nan 8.360 nan 0.000 0.473 109 L N 0.028 121.193 121.223 -0.096 0.000 2.585 109 L HA 0.094 4.433 4.340 -0.001 0.000 0.226 109 L C 0.476 176.996 176.870 -0.584 0.000 1.113 109 L CA 0.366 55.016 54.840 -0.317 0.000 0.876 109 L CB 0.183 42.020 42.059 -0.371 0.000 1.072 109 L HN -0.011 nan 8.230 nan 0.000 0.468 110 H N -0.724 118.329 119.070 -0.028 0.000 2.930 110 H HA 0.280 4.835 4.556 -0.001 0.000 0.371 110 H C -2.311 173.009 175.328 -0.013 0.000 1.169 110 H CA -1.806 54.221 56.048 -0.034 0.000 1.157 110 H CB 1.914 31.628 29.762 -0.079 0.000 1.789 110 H HN -0.290 nan 8.280 nan 0.000 0.547 111 P HA 0.258 nan 4.420 nan 0.000 0.226 111 P C -0.287 177.046 177.300 0.056 0.000 1.783 111 P CA 0.311 63.449 63.100 0.064 0.000 0.980 111 P CB -0.381 31.353 31.700 0.056 0.000 1.967 112 I N 0.722 121.326 120.570 0.057 0.000 2.498 112 I HA 0.312 4.481 4.170 -0.001 0.000 0.290 112 I C 0.381 176.506 176.117 0.014 0.000 1.032 112 I CA -0.818 60.500 61.300 0.030 0.000 1.073 112 I CB 2.750 40.764 38.000 0.024 0.000 1.251 112 I HN -0.040 nan 8.210 nan 0.000 0.426 113 E N 3.392 123.586 120.200 -0.011 0.000 2.221 113 E HA 0.503 4.852 4.350 -0.001 0.000 0.268 113 E C -0.746 175.808 176.600 -0.076 0.000 0.933 113 E CA -0.769 55.614 56.400 -0.028 0.000 0.809 113 E CB 2.351 32.037 29.700 -0.024 0.000 1.190 113 E HN 0.594 nan 8.360 nan 0.000 0.406 114 T N -0.724 113.768 114.554 -0.103 0.000 2.841 114 T HA 0.569 4.919 4.350 -0.001 0.000 0.283 114 T C -0.174 174.412 174.700 -0.190 0.000 1.000 114 T CA -0.751 61.210 62.100 -0.231 0.000 0.977 114 T CB 0.483 69.156 68.868 -0.325 0.000 0.979 114 T HN 0.295 nan 8.240 nan 0.000 0.446 115 I N 3.726 124.162 120.570 -0.223 0.000 2.342 115 I HA 0.304 4.473 4.170 -0.001 0.000 0.291 115 I C -0.034 175.991 176.117 -0.154 0.000 1.010 115 I CA -1.009 60.205 61.300 -0.143 0.000 1.308 115 I CB 1.203 39.143 38.000 -0.100 0.000 1.400 115 I HN 0.484 nan 8.210 nan 0.000 0.488 116 L N 7.148 128.328 121.223 -0.073 0.000 2.265 116 L HA 0.414 4.753 4.340 -0.001 0.000 0.288 116 L C -0.436 176.415 176.870 -0.032 0.000 1.058 116 L CA -0.766 54.061 54.840 -0.022 0.000 0.809 116 L CB 1.094 43.150 42.059 -0.005 0.000 1.179 116 L HN 0.291 nan 8.230 nan 0.000 0.429 117 V N 2.878 122.786 119.914 -0.010 0.000 2.370 117 V HA 0.791 4.910 4.120 -0.001 0.000 0.283 117 V C 0.778 176.855 176.094 -0.029 0.000 1.023 117 V CA 0.093 62.390 62.300 -0.005 0.000 0.857 117 V CB 0.512 32.358 31.823 0.038 0.000 0.985 117 V HN 1.091 nan 8.190 nan 0.000 0.443 118 G N 4.181 112.962 108.800 -0.031 0.000 2.542 118 G HA2 0.238 4.197 3.960 -0.001 0.000 0.235 118 G HA3 0.238 4.197 3.960 -0.001 0.000 0.235 118 G C -0.125 174.731 174.900 -0.075 0.000 1.286 118 G CA 0.115 45.196 45.100 -0.031 0.000 0.904 118 G HN 1.751 nan 8.290 nan 0.000 0.577 119 A N -1.101 121.678 122.820 -0.068 0.000 2.374 119 A HA 0.989 5.308 4.320 -0.001 0.000 0.317 119 A C 1.209 178.737 177.584 -0.092 0.000 1.094 119 A CA 0.680 52.681 52.037 -0.059 0.000 0.765 119 A CB 1.495 20.496 19.000 0.001 0.000 1.268 119 A HN 2.500 nan 8.150 nan 0.000 0.438 120 A N 0.801 123.580 122.820 -0.070 0.000 2.076 120 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 120 A C 1.260 178.938 177.584 0.157 0.000 1.160 120 A CA 2.084 54.118 52.037 -0.005 0.000 0.653 120 A CB -0.404 18.609 19.000 0.022 0.000 0.801 120 A HN 0.866 nan 8.150 nan 0.000 0.455 121 D N -0.781 119.696 120.400 0.128 0.000 2.349 121 D HA 0.084 4.723 4.640 -0.001 0.000 0.214 121 D C 0.579 176.959 176.300 0.134 0.000 1.063 121 D CA 0.028 54.111 54.000 0.139 0.000 0.847 121 D CB -0.119 40.746 40.800 0.108 0.000 0.933 121 D HN 0.715 nan 8.370 nan 0.000 0.513 122 R N -1.262 119.345 120.500 0.178 0.000 2.766 122 R HA 0.532 4.871 4.340 -0.001 0.000 0.270 122 R C -0.409 176.010 176.300 0.198 0.000 1.035 122 R CA -0.991 55.191 56.100 0.135 0.000 0.911 122 R CB 0.703 31.052 30.300 0.081 0.000 1.243 122 R HN -0.151 nan 8.270 nan 0.000 0.460 126 L N 1.251 122.435 121.223 -0.064 0.000 2.043 126 L HA 0.029 4.368 4.340 -0.001 0.000 0.212 126 L C 2.062 178.835 176.870 -0.161 0.000 1.075 126 L CA 2.260 57.025 54.840 -0.126 0.000 0.752 126 L CB -1.094 40.887 42.059 -0.130 0.000 0.891 126 L HN 0.816 nan 8.230 nan 0.000 0.432 127 D N -0.226 120.107 120.400 -0.111 0.000 2.104 127 D HA -0.221 4.418 4.640 -0.001 0.000 0.194 127 D C 2.081 178.327 176.300 -0.090 0.000 0.994 127 D CA 1.729 55.668 54.000 -0.102 0.000 0.830 127 D CB -0.055 40.708 40.800 -0.062 0.000 0.959 127 D HN 0.549 nan 8.370 nan 0.000 0.452 128 E N 0.042 120.204 120.200 -0.062 0.000 2.153 128 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 128 E C 2.337 178.909 176.600 -0.047 0.000 0.988 128 E CA 0.296 56.671 56.400 -0.042 0.000 0.811 128 E CB 0.038 29.726 29.700 -0.021 0.000 0.746 128 E HN 0.326 nan 8.360 nan 0.000 0.466 129 I N 1.084 121.608 120.570 -0.076 0.000 2.202 129 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 129 I C 2.169 178.220 176.117 -0.110 0.000 1.091 129 I CA 1.203 62.456 61.300 -0.078 0.000 1.368 129 I CB -0.119 37.819 38.000 -0.104 0.000 1.058 129 I HN 0.005 nan 8.210 nan 0.000 0.410 130 K N 0.844 121.080 120.400 -0.273 0.000 2.148 130 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 130 K C 2.076 178.663 176.600 -0.022 0.000 1.050 130 K CA 1.272 57.392 56.287 -0.279 0.000 0.942 130 K CB -0.203 32.068 32.500 -0.382 0.000 0.724 130 K HN 0.287 nan 8.250 nan 0.000 0.446 131 A N 1.328 124.127 122.820 -0.034 0.000 2.172 131 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 131 A C 0.887 178.481 177.584 0.017 0.000 1.154 131 A CA 0.461 52.496 52.037 -0.003 0.000 0.701 131 A CB -0.458 18.532 19.000 -0.016 0.000 0.789 131 A HN 0.137 nan 8.150 nan 0.000 0.465 132 L N 1.498 122.740 121.223 0.032 0.000 2.485 132 L HA 0.161 4.500 4.340 -0.001 0.000 0.275 132 L C -1.474 175.418 176.870 0.037 0.000 1.207 132 L CA -1.503 53.356 54.840 0.032 0.000 0.855 132 L CB 0.265 42.350 42.059 0.042 0.000 1.114 132 L HN 0.235 nan 8.230 nan 0.000 0.485 133 P HA 0.097 nan 4.420 nan 0.000 0.279 133 P C -1.115 176.188 177.300 0.004 0.000 1.282 133 P CA -0.681 62.425 63.100 0.009 0.000 0.788 133 P CB 0.479 32.179 31.700 -0.001 0.000 1.139 134 D N 0.250 120.646 120.400 -0.005 0.000 2.451 134 D HA 0.127 4.767 4.640 -0.001 0.000 0.254 134 D C 0.399 176.692 176.300 -0.012 0.000 1.204 134 D CA 0.773 54.765 54.000 -0.014 0.000 0.896 134 D CB -0.407 40.383 40.800 -0.016 0.000 1.136 134 D HN 0.266 nan 8.370 nan 0.000 0.499 135 I N -2.062 118.499 120.570 -0.016 0.000 2.892 135 I HA 0.628 4.798 4.170 -0.001 0.000 0.306 135 I C 0.978 177.087 176.117 -0.012 0.000 1.078 135 I CA -1.207 60.083 61.300 -0.015 0.000 1.032 135 I CB 2.081 40.069 38.000 -0.021 0.000 1.229 135 I HN 0.157 nan 8.210 nan 0.000 0.435 136 A N 2.460 125.282 122.820 0.004 0.000 1.902 136 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 136 A C 0.998 178.587 177.584 0.009 0.000 1.181 136 A CA 1.514 53.569 52.037 0.031 0.000 0.623 136 A CB -0.452 18.590 19.000 0.071 0.000 0.818 136 A HN 0.900 nan 8.150 nan 0.000 0.443 137 C N -1.523 117.782 119.300 0.010 0.000 3.113 137 C HA 0.584 5.044 4.460 -0.001 0.000 0.376 137 C C -1.614 173.397 174.990 0.033 0.000 1.077 137 C CA -1.126 57.898 59.018 0.009 0.000 1.253 137 C CB 0.650 28.454 27.740 0.108 0.000 1.637 137 C HN 0.654 nan 8.230 nan 0.000 0.535 138 L N 5.820 127.071 121.223 0.046 0.000 2.296 138 L HA 0.751 5.090 4.340 -0.001 0.000 0.286 138 L C -0.715 176.268 176.870 0.188 0.000 1.023 138 L CA -0.191 54.708 54.840 0.097 0.000 0.812 138 L CB 1.284 43.388 42.059 0.075 0.000 1.223 138 L HN 0.804 nan 8.230 nan 0.000 0.421 139 L N 6.031 127.408 121.223 0.258 0.000 2.282 139 L HA 0.602 4.941 4.340 -0.001 0.000 0.288 139 L C -1.396 175.630 176.870 0.259 0.000 1.033 139 L CA -0.387 54.646 54.840 0.321 0.000 0.807 139 L CB 0.995 43.300 42.059 0.410 0.000 1.209 139 L HN 0.643 nan 8.230 nan 0.000 0.423 140 L N 4.783 126.125 121.223 0.199 0.000 2.362 140 L HA 0.560 4.900 4.340 -0.001 0.000 0.271 140 L C -0.638 176.249 176.870 0.030 0.000 1.002 140 L CA -0.584 54.347 54.840 0.151 0.000 0.818 140 L CB 2.066 44.274 42.059 0.249 0.000 1.298 140 L HN 0.607 nan 8.230 nan 0.000 0.420 141 E N 3.812 124.021 120.200 0.015 0.000 2.185 141 E HA 0.466 4.815 4.350 -0.001 0.000 0.261 141 E C -1.678 174.894 176.600 -0.045 0.000 0.879 141 E CA -0.565 55.810 56.400 -0.042 0.000 0.756 141 E CB 1.440 31.119 29.700 -0.036 0.000 1.152 141 E HN 0.513 nan 8.360 nan 0.000 0.416 142 L N 7.318 128.501 121.223 -0.067 0.000 2.295 142 L HA 0.481 4.821 4.340 -0.001 0.000 0.281 142 L C -2.108 174.730 176.870 -0.052 0.000 1.018 142 L CA -1.831 53.001 54.840 -0.012 0.000 0.841 142 L CB 1.271 43.366 42.059 0.061 0.000 1.218 142 L HN 0.439 nan 8.230 nan 0.000 0.424 143 P HA 0.124 nan 4.420 nan 0.000 0.297 143 P C -0.977 176.267 177.300 -0.093 0.000 1.307 143 P CA -0.725 62.327 63.100 -0.080 0.000 0.773 143 P CB 0.872 32.496 31.700 -0.127 0.000 1.265 144 Q N 0.284 120.012 119.800 -0.120 0.000 2.534 144 Q HA 0.059 4.399 4.340 -0.001 0.000 0.223 144 Q C 1.391 177.303 176.000 -0.147 0.000 1.239 144 Q CA -0.030 55.672 55.803 -0.168 0.000 0.936 144 Q CB -0.232 28.349 28.738 -0.262 0.000 1.457 144 Q HN 0.220 nan 8.270 nan 0.000 0.547 145 R N 2.687 123.132 120.500 -0.093 0.000 2.105 145 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 145 R C 0.277 176.557 176.300 -0.033 0.000 1.135 145 R CA 1.576 57.643 56.100 -0.055 0.000 0.967 145 R CB 0.326 30.631 30.300 0.008 0.000 0.861 145 R HN 0.603 nan 8.270 nan 0.000 0.442 146 E N 0.669 120.882 120.200 0.021 0.000 2.418 146 E HA -0.098 4.252 4.350 -0.001 0.000 0.197 146 E C 1.429 178.089 176.600 0.100 0.000 1.026 146 E CA 0.840 57.322 56.400 0.137 0.000 0.862 146 E CB 0.038 29.820 29.700 0.137 0.000 0.799 146 E HN 0.622 nan 8.360 nan 0.000 0.518 147 I N -4.048 116.477 120.570 -0.074 0.000 3.736 147 I HA 0.487 4.656 4.170 -0.001 0.000 0.338 147 I C 0.918 176.871 176.117 -0.275 0.000 1.558 147 I CA 0.043 61.299 61.300 -0.074 0.000 1.147 147 I CB 0.464 38.461 38.000 -0.005 0.000 1.275 147 I HN -0.020 nan 8.210 nan 0.000 0.454 148 G N 1.033 109.391 108.800 -0.736 0.000 2.176 148 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.232 148 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.232 148 G C 0.810 175.516 174.900 -0.323 0.000 0.986 148 G CA -0.223 44.413 45.100 -0.772 0.000 0.643 148 G HN 1.660 nan 8.290 nan 0.000 0.522 149 G N -1.556 107.096 108.800 -0.247 0.000 2.871 149 G HA2 0.234 4.193 3.960 -0.001 0.000 0.262 149 G HA3 0.234 4.193 3.960 -0.001 0.000 0.262 149 G C -0.161 174.644 174.900 -0.158 0.000 1.126 149 G CA 0.206 45.210 45.100 -0.160 0.000 1.130 149 G HN 1.579 nan 8.290 nan 0.000 0.549 150 V N -0.052 119.771 119.914 -0.152 0.000 2.547 150 V HA 0.968 5.088 4.120 -0.001 0.000 0.299 150 V C 0.647 176.668 176.094 -0.122 0.000 1.040 150 V CA -0.091 62.125 62.300 -0.141 0.000 0.913 150 V CB 1.656 33.418 31.823 -0.101 0.000 0.992 150 V HN 1.788 nan 8.190 nan 0.000 0.449 151 A N 4.917 127.664 122.820 -0.121 0.000 2.556 151 A HA 0.998 5.317 4.320 -0.001 0.000 0.294 151 A C -2.935 174.689 177.584 0.067 0.000 1.091 151 A CA -1.501 50.526 52.037 -0.017 0.000 0.704 151 A CB 1.818 20.820 19.000 0.004 0.000 1.300 151 A HN 0.661 nan 8.150 nan 0.000 0.406 152 P HA 0.497 nan 4.420 nan 0.000 0.276 152 P C -0.006 177.482 177.300 0.315 0.000 1.244 152 P CA 0.002 63.202 63.100 0.166 0.000 0.801 152 P CB 1.034 32.800 31.700 0.109 0.000 1.006 153 A N 1.515 124.498 122.820 0.272 0.000 2.406 153 A HA 0.057 4.376 4.320 -0.001 0.000 0.243 153 A C 1.034 178.797 177.584 0.299 0.000 1.082 153 A CA -0.333 51.917 52.037 0.354 0.000 0.786 153 A CB -0.634 18.497 19.000 0.219 0.000 1.029 153 A HN 0.636 nan 8.150 nan 0.000 0.495 154 F N 1.901 121.950 119.950 0.166 0.000 2.192 154 F HA -0.243 4.283 4.527 -0.001 0.000 0.301 154 F C 2.639 178.406 175.800 -0.053 0.000 1.079 154 F CA 2.614 60.572 58.000 -0.069 0.000 1.303 154 F CB -0.108 38.831 39.000 -0.102 0.000 1.024 154 F HN 0.619 nan 8.300 nan 0.000 0.494 155 S N -0.320 115.448 115.700 0.115 0.000 2.382 155 S HA -0.237 4.232 4.470 -0.001 0.000 0.228 155 S C 1.760 176.311 174.600 -0.081 0.000 1.027 155 S CA 1.468 59.675 58.200 0.012 0.000 0.991 155 S CB -0.767 62.472 63.200 0.064 0.000 0.823 155 S HN 0.641 nan 8.310 nan 0.000 0.469 156 E N 1.498 121.669 120.200 -0.049 0.000 2.106 156 E HA 0.044 4.393 4.350 -0.001 0.000 0.192 156 E C 2.134 178.651 176.600 -0.139 0.000 0.984 156 E CA 1.119 57.479 56.400 -0.067 0.000 0.806 156 E CB -0.418 29.273 29.700 -0.015 0.000 0.750 156 E HN 0.479 nan 8.360 nan 0.000 0.458 157 L N 1.107 122.207 121.223 -0.205 0.000 2.012 157 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 157 L C 2.401 179.017 176.870 -0.424 0.000 1.073 157 L CA 1.450 56.095 54.840 -0.324 0.000 0.748 157 L CB -0.506 41.302 42.059 -0.418 0.000 0.891 157 L HN 0.162 nan 8.230 nan 0.000 0.431 158 E N -0.432 119.468 120.200 -0.500 0.000 2.097 158 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 158 E C 2.095 178.558 176.600 -0.228 0.000 1.000 158 E CA 1.950 58.116 56.400 -0.389 0.000 0.804 158 E CB -0.125 29.379 29.700 -0.328 0.000 0.740 158 E HN 0.492 nan 8.360 nan 0.000 0.454 159 T N 1.068 115.520 114.554 -0.170 0.000 2.737 159 T HA -0.110 4.239 4.350 -0.001 0.000 0.265 159 T C 1.986 176.635 174.700 -0.086 0.000 1.038 159 T CA 0.945 62.983 62.100 -0.102 0.000 1.144 159 T CB -0.187 68.630 68.868 -0.084 0.000 0.866 159 T HN 0.100 nan 8.240 nan 0.000 0.434 160 I N 1.067 121.564 120.570 -0.122 0.000 2.286 160 I HA -0.171 3.998 4.170 -0.001 0.000 0.248 160 I C 2.774 178.823 176.117 -0.114 0.000 1.115 160 I CA 0.891 62.135 61.300 -0.094 0.000 1.392 160 I CB -0.380 37.552 38.000 -0.113 0.000 1.065 160 I HN 0.224 nan 8.210 nan 0.000 0.418 161 S N 0.693 116.251 115.700 -0.237 0.000 2.356 161 S HA -0.244 4.226 4.470 -0.001 0.000 0.223 161 S C 2.284 176.776 174.600 -0.181 0.000 1.032 161 S CA 1.585 59.608 58.200 -0.296 0.000 1.005 161 S CB -0.230 62.731 63.200 -0.398 0.000 0.867 161 S HN 0.355 nan 8.310 nan 0.000 0.449 162 R N -1.286 119.137 120.500 -0.128 0.000 2.115 162 R HA -0.084 4.256 4.340 -0.001 0.000 0.230 162 R C 2.221 178.496 176.300 -0.041 0.000 1.111 162 R CA 1.468 57.517 56.100 -0.085 0.000 0.976 162 R CB -0.483 29.779 30.300 -0.063 0.000 0.870 162 R HN 0.632 nan 8.270 nan 0.000 0.445 163 Y N 0.100 120.327 120.300 -0.120 0.000 2.184 163 Y HA -0.219 4.330 4.550 -0.001 0.000 0.290 163 Y C 2.219 178.058 175.900 -0.102 0.000 1.129 163 Y CA 1.596 59.638 58.100 -0.097 0.000 1.144 163 Y CB -0.397 38.012 38.460 -0.086 0.000 0.995 163 Y HN 0.095 nan 8.280 nan 0.000 0.513 164 C N 0.382 119.651 119.300 -0.052 0.000 2.453 164 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 164 C C 2.750 177.614 174.990 -0.211 0.000 1.262 164 C CA 1.371 60.306 59.018 -0.139 0.000 1.718 164 C CB -1.260 26.430 27.740 -0.084 0.000 2.031 164 C HN 0.600 nan 8.230 nan 0.000 0.480 165 R N 1.222 121.610 120.500 -0.187 0.000 2.112 165 R HA -0.179 4.161 4.340 -0.001 0.000 0.242 165 R C 2.125 178.318 176.300 -0.179 0.000 1.137 165 R CA 1.841 57.835 56.100 -0.177 0.000 0.944 165 R CB -0.368 29.842 30.300 -0.151 0.000 0.857 165 R HN 0.477 nan 8.270 nan 0.000 0.435 166 E N 0.089 120.169 120.200 -0.200 0.000 2.160 166 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 166 E C 1.600 178.054 176.600 -0.244 0.000 0.991 166 E CA 1.159 57.437 56.400 -0.205 0.000 0.810 166 E CB -0.009 29.564 29.700 -0.212 0.000 0.742 166 E HN 0.375 nan 8.360 nan 0.000 0.466 167 R N -1.031 119.274 120.500 -0.325 0.000 2.393 167 R HA 0.109 4.449 4.340 -0.001 0.000 0.244 167 R C 0.847 177.030 176.300 -0.196 0.000 0.920 167 R CA 0.477 56.400 56.100 -0.296 0.000 1.076 167 R CB 0.621 30.655 30.300 -0.444 0.000 1.119 167 R HN 0.189 nan 8.270 nan 0.000 0.524 168 G N 1.664 110.359 108.800 -0.175 0.000 2.168 168 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.257 168 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.257 168 G C 0.140 174.951 174.900 -0.148 0.000 0.997 168 G CA 0.073 45.088 45.100 -0.141 0.000 0.708 168 G HN 0.272 nan 8.290 nan 0.000 0.520 169 I N 1.525 121.995 120.570 -0.166 0.000 2.325 169 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 169 I C 0.893 176.875 176.117 -0.225 0.000 1.019 169 I CA -0.904 60.304 61.300 -0.152 0.000 1.302 169 I CB 0.673 38.613 38.000 -0.100 0.000 1.401 169 I HN -0.036 nan 8.210 nan 0.000 0.485 170 R N 5.377 125.687 120.500 -0.317 0.000 2.442 170 R HA 0.307 4.647 4.340 -0.001 0.000 0.291 170 R C -0.694 175.399 176.300 -0.345 0.000 1.069 170 R CA -0.782 54.975 56.100 -0.571 0.000 1.022 170 R CB 0.787 30.373 30.300 -1.189 0.000 0.976 170 R HN 0.355 nan 8.270 nan 0.000 0.443 171 L N 3.272 124.335 121.223 -0.267 0.000 2.272 171 L HA 0.254 4.593 4.340 -0.001 0.000 0.289 171 L C -0.591 176.404 176.870 0.208 0.000 1.032 171 L CA -0.516 54.314 54.840 -0.017 0.000 0.810 171 L CB 0.687 42.676 42.059 -0.118 0.000 1.205 171 L HN 0.516 nan 8.230 nan 0.000 0.422 172 H N 3.990 123.186 119.070 0.211 0.000 2.466 172 H HA 0.555 5.111 4.556 -0.001 0.000 0.338 172 H C -1.260 174.109 175.328 0.068 0.000 1.091 172 H CA -0.700 55.471 56.048 0.205 0.000 1.207 172 H CB 1.503 31.395 29.762 0.216 0.000 1.466 172 H HN 0.590 nan 8.280 nan 0.000 0.493 173 L N 4.752 125.432 121.223 -0.905 0.000 2.257 173 L HA 0.254 4.594 4.340 -0.001 0.000 0.290 173 L C -0.486 175.927 176.870 -0.761 0.000 1.044 173 L CA -0.412 53.786 54.840 -1.070 0.000 0.810 173 L CB 0.747 41.771 42.059 -1.725 0.000 1.193 173 L HN 0.711 nan 8.230 nan 0.000 0.425 174 D N 3.977 124.188 120.400 -0.315 0.000 2.383 174 D HA 0.215 4.854 4.640 -0.001 0.000 0.245 174 D C 0.623 176.800 176.300 -0.206 0.000 1.263 174 D CA 0.035 54.007 54.000 -0.047 0.000 0.936 174 D CB 0.793 41.639 40.800 0.076 0.000 1.053 174 D HN 0.746 nan 8.370 nan 0.000 0.507 175 G N 2.650 111.232 108.800 -0.363 0.000 4.125 175 G HA2 0.356 4.315 3.960 -0.001 0.000 0.301 175 G HA3 0.356 4.315 3.960 -0.001 0.000 0.301 175 G C 1.238 175.786 174.900 -0.586 0.000 1.273 175 G CA 0.196 45.022 45.100 -0.457 0.000 1.095 175 G HN 0.523 nan 8.290 nan 0.000 0.582 176 A N 1.200 123.689 122.820 -0.552 0.000 1.958 176 A HA -0.124 4.196 4.320 -0.001 0.000 0.221 176 A C 2.071 179.455 177.584 -0.333 0.000 1.178 176 A CA 1.070 52.800 52.037 -0.512 0.000 0.642 176 A CB -0.090 18.769 19.000 -0.235 0.000 0.816 176 A HN 0.412 nan 8.150 nan 0.000 0.453 177 R N -1.265 119.091 120.500 -0.239 0.000 2.700 177 R HA 0.321 4.660 4.340 -0.001 0.000 0.377 177 R C 1.027 177.245 176.300 -0.136 0.000 1.130 177 R CA -0.265 55.754 56.100 -0.135 0.000 1.055 177 R CB 0.031 30.277 30.300 -0.089 0.000 1.387 177 R HN 0.393 nan 8.270 nan 0.000 0.580 178 L N 0.313 121.372 121.223 -0.274 0.000 2.017 178 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 178 L C 1.371 178.104 176.870 -0.229 0.000 1.073 178 L CA 1.985 56.635 54.840 -0.316 0.000 0.745 178 L CB -0.239 41.481 42.059 -0.566 0.000 0.894 178 L HN 0.100 nan 8.230 nan 0.000 0.432 179 F N 0.066 120.017 119.950 0.002 0.000 2.171 179 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 179 F C 1.602 177.440 175.800 0.063 0.000 1.090 179 F CA 0.487 58.525 58.000 0.063 0.000 1.293 179 F CB -0.937 38.127 39.000 0.107 0.000 1.013 179 F HN 0.114 nan 8.300 nan 0.000 0.486 183 P HA -0.219 nan 4.420 nan 0.000 0.214 183 P C 1.373 178.621 177.300 -0.087 0.000 1.163 183 P CA 1.621 64.718 63.100 -0.005 0.000 0.889 183 P CB -0.060 31.663 31.700 0.038 0.000 0.790 184 Y N -0.915 119.108 120.300 -0.462 0.000 2.097 184 Y HA -0.275 4.275 4.550 -0.001 0.000 0.282 184 Y C 2.286 178.065 175.900 -0.201 0.000 1.152 184 Y CA 1.719 59.544 58.100 -0.459 0.000 1.136 184 Y CB -1.113 36.925 38.460 -0.703 0.000 0.975 184 Y HN -0.122 nan 8.280 nan 0.000 0.498 185 Y N 0.627 120.885 120.300 -0.069 0.000 2.352 185 Y HA -0.079 4.471 4.550 -0.001 0.000 0.292 185 Y C 0.905 176.689 175.900 -0.194 0.000 1.136 185 Y CA 1.154 59.185 58.100 -0.115 0.000 1.227 185 Y CB -0.614 37.874 38.460 0.047 0.000 0.991 185 Y HN 0.248 nan 8.280 nan 0.000 0.545 186 E N 0.187 120.390 120.200 0.006 0.000 2.340 186 E HA -0.201 4.149 4.350 -0.001 0.000 0.240 186 E C -0.711 175.839 176.600 -0.083 0.000 1.154 186 E CA 0.291 56.663 56.400 -0.046 0.000 0.717 186 E CB -1.185 28.464 29.700 -0.084 0.000 1.250 186 E HN 0.191 nan 8.360 nan 0.000 0.386 187 K N 0.088 120.467 120.400 -0.036 0.000 2.502 187 K HA 0.350 4.669 4.320 -0.001 0.000 0.257 187 K C 0.218 176.823 176.600 0.009 0.000 0.938 187 K CA -0.450 55.787 56.287 -0.084 0.000 0.819 187 K CB 1.752 34.148 32.500 -0.173 0.000 1.333 187 K HN 0.176 nan 8.250 nan 0.000 0.434 188 T N -1.951 112.608 114.554 0.007 0.000 2.828 188 T HA 0.333 4.683 4.350 -0.001 0.000 0.290 188 T C 1.466 176.207 174.700 0.069 0.000 1.019 188 T CA 0.147 62.279 62.100 0.053 0.000 1.031 188 T CB 1.159 70.053 68.868 0.043 0.000 1.001 188 T HN 0.518 nan 8.240 nan 0.000 0.531 189 A N 1.642 124.522 122.820 0.099 0.000 1.892 189 A HA 0.081 4.400 4.320 -0.001 0.000 0.218 189 A C 2.725 180.336 177.584 0.045 0.000 1.188 189 A CA 2.260 54.331 52.037 0.057 0.000 0.631 189 A CB -1.671 17.407 19.000 0.130 0.000 0.822 189 A HN 1.367 nan 8.150 nan 0.000 0.447 190 A N -0.382 122.476 122.820 0.064 0.000 1.917 190 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 190 A C 1.925 179.550 177.584 0.069 0.000 1.182 190 A CA 1.898 53.971 52.037 0.060 0.000 0.633 190 A CB -0.594 18.436 19.000 0.051 0.000 0.819 190 A HN 0.672 nan 8.150 nan 0.000 0.448 191 E N -0.710 119.532 120.200 0.069 0.000 2.150 191 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 191 E C 1.821 178.540 176.600 0.199 0.000 0.985 191 E CA 0.875 57.337 56.400 0.103 0.000 0.814 191 E CB -0.126 29.594 29.700 0.032 0.000 0.752 191 E HN 0.546 nan 8.360 nan 0.000 0.466 192 I N 0.966 121.632 120.570 0.161 0.000 2.162 192 I HA -0.149 4.020 4.170 -0.001 0.000 0.238 192 I C 2.483 178.720 176.117 0.200 0.000 1.076 192 I CA 1.067 62.471 61.300 0.173 0.000 1.353 192 I CB -1.497 36.547 38.000 0.073 0.000 1.063 192 I HN 0.000 nan 8.210 nan 0.000 0.408 193 A N 0.976 123.872 122.820 0.128 0.000 2.024 193 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 193 A C 2.414 180.110 177.584 0.187 0.000 1.164 193 A CA 1.719 53.844 52.037 0.145 0.000 0.643 193 A CB -1.382 17.639 19.000 0.035 0.000 0.806 193 A HN 0.475 nan 8.150 nan 0.000 0.451 194 G N -0.292 108.579 108.800 0.118 0.000 2.501 194 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.220 194 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.220 194 G C 1.289 176.187 174.900 -0.004 0.000 1.114 194 G CA 0.952 46.090 45.100 0.064 0.000 0.757 194 G HN 0.506 nan 8.290 nan 0.000 0.559 195 L N -1.040 120.150 121.223 -0.054 0.000 2.554 195 L HA 0.339 4.678 4.340 -0.001 0.000 0.226 195 L C 0.088 176.628 176.870 -0.550 0.000 1.137 195 L CA -0.217 54.418 54.840 -0.342 0.000 0.863 195 L CB -0.050 41.676 42.059 -0.554 0.000 0.985 195 L HN 0.030 nan 8.230 nan 0.000 0.451 196 F N -0.781 119.102 119.950 -0.111 0.000 2.538 196 F HA 0.248 4.774 4.527 -0.001 0.000 0.325 196 F C 1.283 177.020 175.800 -0.106 0.000 1.066 196 F CA -0.828 57.102 58.000 -0.117 0.000 0.946 196 F CB 1.082 40.010 39.000 -0.121 0.000 1.199 196 F HN -0.171 nan 8.300 nan 0.000 0.473 197 D N 0.195 120.614 120.400 0.032 0.000 2.183 197 D HA -0.037 4.603 4.640 -0.001 0.000 0.203 197 D C 0.292 176.647 176.300 0.092 0.000 0.969 197 D CA 1.206 55.174 54.000 -0.055 0.000 0.842 197 D CB 0.248 40.793 40.800 -0.425 0.000 0.957 197 D HN 0.422 nan 8.370 nan 0.000 0.484 198 S N -0.409 115.393 115.700 0.170 0.000 2.579 198 S HA 0.668 5.137 4.470 -0.001 0.000 0.272 198 S C -0.952 173.678 174.600 0.050 0.000 1.141 198 S CA -0.923 57.365 58.200 0.147 0.000 0.843 198 S CB 2.186 65.480 63.200 0.156 0.000 1.122 198 S HN -0.051 nan 8.310 nan 0.000 0.468 199 I N 1.731 122.315 120.570 0.024 0.000 2.656 199 I HA 0.473 4.642 4.170 -0.001 0.000 0.292 199 I C -1.377 174.754 176.117 0.024 0.000 1.144 199 I CA -0.586 60.607 61.300 -0.177 0.000 1.038 199 I CB 2.002 39.904 38.000 -0.163 0.000 1.244 199 I HN 0.834 nan 8.210 nan 0.000 0.420 200 Y N 7.341 127.520 120.300 -0.203 0.000 2.341 200 Y HA 0.864 5.414 4.550 -0.001 0.000 0.337 200 Y C -0.807 174.974 175.900 -0.197 0.000 1.014 200 Y CA -1.271 56.767 58.100 -0.103 0.000 1.111 200 Y CB 1.168 39.608 38.460 -0.032 0.000 1.194 200 Y HN 0.509 nan 8.280 nan 0.000 0.462 201 I N 2.310 122.490 120.570 -0.651 0.000 2.740 201 I HA 0.778 4.947 4.170 -0.001 0.000 0.303 201 I C -0.809 174.795 176.117 -0.855 0.000 1.044 201 I CA -0.944 59.859 61.300 -0.828 0.000 1.064 201 I CB 2.221 39.920 38.000 -0.501 0.000 1.249 201 I HN 0.564 nan 8.210 nan 0.000 0.433 202 S N 2.412 117.633 115.700 -0.798 0.000 2.568 202 S HA 0.653 5.122 4.470 -0.001 0.000 0.302 202 S C -0.428 173.845 174.600 -0.546 0.000 1.082 202 S CA -0.502 57.412 58.200 -0.477 0.000 1.009 202 S CB 1.155 64.128 63.200 -0.378 0.000 1.069 202 S HN 0.572 nan 8.310 nan 0.000 0.500 203 F N 2.367 122.400 119.950 0.139 0.000 2.661 203 F HA 0.323 4.850 4.527 -0.001 0.000 0.306 203 F C 0.250 176.217 175.800 0.279 0.000 1.094 203 F CA -0.626 57.509 58.000 0.226 0.000 1.254 203 F CB 0.079 39.250 39.000 0.285 0.000 1.040 203 F HN 0.661 nan 8.300 nan 0.000 0.562 207 L N 1.376 122.757 121.223 0.263 0.000 2.291 207 L HA 0.267 4.606 4.340 -0.001 0.000 0.214 207 L C 2.081 179.026 176.870 0.126 0.000 1.120 207 L CA 1.013 55.990 54.840 0.229 0.000 0.799 207 L CB -0.253 41.960 42.059 0.256 0.000 0.925 207 L HN 0.502 nan 8.230 nan 0.000 0.446 208 G N 0.318 109.192 108.800 0.122 0.000 2.249 208 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.273 208 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.273 208 G C 0.583 175.382 174.900 -0.168 0.000 1.036 208 G CA 0.114 45.197 45.100 -0.028 0.000 0.824 208 G HN 0.513 nan 8.290 nan 0.000 0.504 209 G N -1.024 107.839 108.800 0.105 0.000 2.489 209 G HA2 0.562 4.521 3.960 -0.001 0.000 0.271 209 G HA3 0.562 4.521 3.960 -0.001 0.000 0.271 209 G C 1.242 176.255 174.900 0.189 0.000 1.427 209 G CA -0.031 45.175 45.100 0.176 0.000 1.057 209 G HN 0.379 nan 8.290 nan 0.000 0.532 210 I N -0.022 120.721 120.570 0.288 0.000 2.685 210 I HA 0.417 4.587 4.170 -0.001 0.000 0.251 210 I C 1.126 177.342 176.117 0.165 0.000 1.102 210 I CA 1.291 62.730 61.300 0.232 0.000 1.442 210 I CB 0.178 38.351 38.000 0.288 0.000 1.194 210 I HN 0.576 nan 8.210 nan 0.000 0.448 211 A N -0.461 122.526 122.820 0.278 0.000 2.544 211 A HA 0.667 4.986 4.320 -0.001 0.000 0.291 211 A C -0.609 177.091 177.584 0.193 0.000 1.055 211 A CA -0.007 52.045 52.037 0.024 0.000 0.651 211 A CB 0.446 19.212 19.000 -0.391 0.000 1.296 211 A HN 0.548 nan 8.150 nan 0.000 0.431 212 G N -1.662 107.204 108.800 0.110 0.000 2.459 212 G HA2 0.678 4.638 3.960 -0.001 0.000 0.685 212 G HA3 0.678 4.638 3.960 -0.001 0.000 0.685 212 G C -0.512 174.476 174.900 0.148 0.000 1.303 212 G CA 0.422 45.539 45.100 0.028 0.000 0.907 212 G HN 2.783 nan 8.290 nan 0.000 0.632 213 A N 0.052 122.738 122.820 -0.224 0.000 2.589 213 A HA 0.805 5.125 4.320 -0.001 0.000 0.296 213 A C -1.067 176.533 177.584 0.027 0.000 1.062 213 A CA -0.608 51.480 52.037 0.085 0.000 0.686 213 A CB 1.574 20.694 19.000 0.199 0.000 1.282 213 A HN 1.382 nan 8.150 nan 0.000 0.404 214 I N 1.538 122.290 120.570 0.302 0.000 2.474 214 I HA 0.498 4.667 4.170 -0.001 0.000 0.294 214 I C -1.186 175.131 176.117 0.334 0.000 1.005 214 I CA -0.599 60.923 61.300 0.370 0.000 1.113 214 I CB 1.642 39.895 38.000 0.421 0.000 1.289 214 I HN 0.649 nan 8.210 nan 0.000 0.436 215 L N 6.740 128.195 121.223 0.387 0.000 2.343 215 L HA 0.800 5.139 4.340 -0.001 0.000 0.278 215 L C -0.560 176.551 176.870 0.401 0.000 0.996 215 L CA -0.045 55.006 54.840 0.351 0.000 0.831 215 L CB 1.301 43.492 42.059 0.220 0.000 1.232 215 L HN 0.666 nan 8.230 nan 0.000 0.413 216 A N 3.078 126.109 122.820 0.351 0.000 2.380 216 A HA 1.039 5.358 4.320 -0.001 0.000 0.315 216 A C -0.026 177.735 177.584 0.295 0.000 1.101 216 A CA 0.161 52.390 52.037 0.320 0.000 0.771 216 A CB 1.551 20.692 19.000 0.235 0.000 1.287 216 A HN 1.157 nan 8.150 nan 0.000 0.436 217 G N -0.243 108.727 108.800 0.285 0.000 2.392 217 G HA2 0.545 4.505 3.960 -0.001 0.000 0.260 217 G HA3 0.545 4.505 3.960 -0.001 0.000 0.260 217 G C -3.460 171.582 174.900 0.236 0.000 1.226 217 G CA -0.456 44.756 45.100 0.185 0.000 0.913 217 G HN 0.575 nan 8.290 nan 0.000 0.483 218 P HA 0.434 nan 4.420 nan 0.000 0.274 218 P C 0.886 178.346 177.300 0.266 0.000 1.237 218 P CA 0.647 63.892 63.100 0.243 0.000 0.793 218 P CB 1.308 33.165 31.700 0.262 0.000 0.977 219 A N 2.530 125.467 122.820 0.194 0.000 1.892 219 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 219 A C 2.115 179.793 177.584 0.157 0.000 1.188 219 A CA 2.531 54.665 52.037 0.162 0.000 0.631 219 A CB -1.771 17.302 19.000 0.121 0.000 0.822 219 A HN 0.555 nan 8.150 nan 0.000 0.447 220 A N -1.319 121.598 122.820 0.162 0.000 1.873 220 A HA -0.000 4.319 4.320 -0.001 0.000 0.215 220 A C 2.062 179.725 177.584 0.132 0.000 1.186 220 A CA 1.545 53.663 52.037 0.134 0.000 0.616 220 A CB -0.772 18.309 19.000 0.136 0.000 0.823 220 A HN 0.765 nan 8.150 nan 0.000 0.442 221 F N 0.628 120.588 119.950 0.016 0.000 2.091 221 F HA -0.296 4.230 4.527 -0.001 0.000 0.299 221 F C 2.355 178.141 175.800 -0.023 0.000 1.103 221 F CA 1.984 59.923 58.000 -0.101 0.000 1.228 221 F CB -0.625 38.264 39.000 -0.184 0.000 0.984 221 F HN 0.296 nan 8.300 nan 0.000 0.477 222 C N 0.291 119.645 119.300 0.090 0.000 2.457 222 C HA -0.123 4.336 4.460 -0.001 0.000 0.278 222 C C 2.667 177.664 174.990 0.012 0.000 1.309 222 C CA 1.022 60.070 59.018 0.050 0.000 1.735 222 C CB -1.220 26.644 27.740 0.207 0.000 1.992 222 C HN 0.569 nan 8.230 nan 0.000 0.493 223 Q N 0.274 120.095 119.800 0.036 0.000 2.096 223 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 223 Q C 2.144 178.137 176.000 -0.013 0.000 0.982 223 Q CA 2.170 57.986 55.803 0.022 0.000 0.850 223 Q CB -0.362 28.397 28.738 0.036 0.000 0.901 223 Q HN 0.654 nan 8.270 nan 0.000 0.422 224 T N 0.501 115.031 114.554 -0.040 0.000 2.904 224 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 224 T C 1.865 176.576 174.700 0.018 0.000 1.059 224 T CA 0.956 63.035 62.100 -0.035 0.000 1.137 224 T CB -0.195 68.658 68.868 -0.025 0.000 0.879 224 T HN 0.379 nan 8.240 nan 0.000 0.467 225 A N 1.978 124.745 122.820 -0.088 0.000 1.933 225 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 225 A C 2.380 180.062 177.584 0.164 0.000 1.175 225 A CA 1.141 53.193 52.037 0.025 0.000 0.628 225 A CB -0.430 18.511 19.000 -0.099 0.000 0.814 225 A HN 0.385 nan 8.150 nan 0.000 0.444 226 R N -0.651 119.880 120.500 0.052 0.000 2.115 226 R HA -0.027 4.312 4.340 -0.001 0.000 0.230 226 R C 1.877 178.186 176.300 0.014 0.000 1.111 226 R CA 1.439 57.541 56.100 0.004 0.000 0.976 226 R CB -0.458 29.840 30.300 -0.003 0.000 0.870 226 R HN 0.588 nan 8.270 nan 0.000 0.445 227 I N -0.985 119.578 120.570 -0.012 0.000 2.202 227 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 227 I C 1.860 177.930 176.117 -0.078 0.000 1.091 227 I CA 1.393 62.633 61.300 -0.100 0.000 1.368 227 I CB -0.286 37.581 38.000 -0.221 0.000 1.058 227 I HN 0.204 nan 8.210 nan 0.000 0.410 228 W N 1.373 122.718 121.300 0.076 0.000 2.338 228 W HA -0.207 4.452 4.660 -0.001 0.000 0.304 228 W C 2.695 179.369 176.519 0.259 0.000 1.212 228 W CA 1.145 58.603 57.345 0.188 0.000 1.264 228 W CB -0.250 29.312 29.460 0.169 0.000 1.142 228 W HN 0.004 nan 8.180 nan 0.000 0.512 229 K N 0.725 121.344 120.400 0.365 0.000 2.074 229 K HA -0.282 4.037 4.320 -0.001 0.000 0.209 229 K C 2.139 178.849 176.600 0.183 0.000 1.048 229 K CA 1.973 58.376 56.287 0.194 0.000 0.926 229 K CB -0.186 32.191 32.500 -0.206 0.000 0.713 229 K HN -0.034 nan 8.250 nan 0.000 0.444 230 R N 0.496 121.067 120.500 0.118 0.000 2.075 230 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 230 R C 2.217 178.583 176.300 0.111 0.000 1.126 230 R CA 1.394 57.542 56.100 0.081 0.000 0.963 230 R CB -0.037 30.268 30.300 0.008 0.000 0.858 230 R HN 0.148 nan 8.270 nan 0.000 0.435 231 R N -1.167 119.410 120.500 0.128 0.000 2.103 231 R HA -0.194 4.145 4.340 -0.001 0.000 0.242 231 R C 1.974 178.382 176.300 0.179 0.000 1.142 231 R CA 1.954 58.126 56.100 0.120 0.000 0.960 231 R CB -0.485 29.889 30.300 0.123 0.000 0.858 231 R HN 0.311 nan 8.270 nan 0.000 0.439 232 Y N -0.256 120.155 120.300 0.185 0.000 2.571 232 Y HA 0.002 4.551 4.550 -0.001 0.000 0.294 232 Y C 1.660 177.628 175.900 0.113 0.000 1.141 232 Y CA 1.225 59.424 58.100 0.166 0.000 1.308 232 Y CB 0.161 38.750 38.460 0.215 0.000 1.002 232 Y HN 0.375 nan 8.280 nan 0.000 0.551 233 G N -0.500 108.440 108.800 0.233 0.000 2.147 233 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 233 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 233 G C 1.221 176.223 174.900 0.168 0.000 1.005 233 G CA 0.320 45.515 45.100 0.159 0.000 0.713 233 G HN 0.636 nan 8.290 nan 0.000 0.515 234 G N -0.584 108.333 108.800 0.195 0.000 2.939 234 G HA2 0.309 4.268 3.960 -0.001 0.000 0.210 234 G HA3 0.309 4.268 3.960 -0.001 0.000 0.210 234 G C 0.502 175.456 174.900 0.089 0.000 1.160 234 G CA 0.804 45.990 45.100 0.142 0.000 0.770 234 G HN 0.513 nan 8.290 nan 0.000 0.543 235 D N 1.105 121.565 120.400 0.100 0.000 2.619 235 D HA 0.245 4.885 4.640 -0.001 0.000 0.224 235 D C 0.151 176.568 176.300 0.194 0.000 1.133 235 D CA -0.492 53.572 54.000 0.106 0.000 1.017 235 D CB -0.244 40.613 40.800 0.096 0.000 1.077 235 D HN -0.182 nan 8.370 nan 0.000 0.503 236 L N 2.511 123.810 121.223 0.126 0.000 2.417 236 L HA 0.222 4.561 4.340 -0.001 0.000 0.268 236 L C 1.913 178.755 176.870 -0.046 0.000 1.158 236 L CA 0.118 55.012 54.840 0.090 0.000 0.819 236 L CB 0.578 42.671 42.059 0.057 0.000 1.112 236 L HN 0.321 nan 8.230 nan 0.000 0.458 237 I N 0.353 120.770 120.570 -0.254 0.000 2.248 237 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 237 I C 0.216 176.105 176.117 -0.381 0.000 1.107 237 I CA 1.203 62.022 61.300 -0.802 0.000 1.373 237 I CB 0.304 37.829 38.000 -0.791 0.000 1.055 237 I HN 0.624 nan 8.210 nan 0.000 0.418 238 S N 0.362 115.943 115.700 -0.197 0.000 2.779 238 S HA 0.427 4.896 4.470 -0.001 0.000 0.293 238 S C 0.007 174.505 174.600 -0.170 0.000 1.150 238 S CA -0.657 57.470 58.200 -0.122 0.000 1.057 238 S CB 1.793 64.934 63.200 -0.099 0.000 1.021 238 S HN 0.159 nan 8.310 nan 0.000 0.485 239 L N 2.126 123.279 121.223 -0.117 0.000 2.693 239 L HA 0.141 4.480 4.340 -0.001 0.000 0.235 239 L C 1.732 178.473 176.870 -0.215 0.000 1.127 239 L CA 0.001 54.792 54.840 -0.082 0.000 0.914 239 L CB -0.182 41.875 42.059 -0.003 0.000 1.193 239 L HN 0.866 nan 8.230 nan 0.000 0.502 240 Y N -0.487 119.710 120.300 -0.172 0.000 2.315 240 Y HA -0.033 4.516 4.550 -0.001 0.000 0.288 240 Y C -0.864 175.012 175.900 -0.040 0.000 1.154 240 Y CA 0.222 58.227 58.100 -0.159 0.000 1.229 240 Y CB -2.322 36.091 38.460 -0.078 0.000 0.980 240 Y HN 0.136 nan 8.280 nan 0.000 0.540 241 P HA -0.174 nan 4.420 nan 0.000 0.217 241 P C 0.803 177.930 177.300 -0.289 0.000 1.148 241 P CA 1.932 64.811 63.100 -0.368 0.000 0.828 241 P CB -0.239 30.998 31.700 -0.772 0.000 0.783 242 Y N -1.656 118.622 120.300 -0.037 0.000 2.397 242 Y HA 0.072 4.621 4.550 -0.001 0.000 0.292 242 Y C 2.292 178.088 175.900 -0.174 0.000 1.115 242 Y CA 0.393 58.513 58.100 0.034 0.000 1.208 242 Y CB -1.042 37.552 38.460 0.224 0.000 1.046 242 Y HN -0.131 nan 8.280 nan 0.000 0.552 243 I N -1.161 119.147 120.570 -0.438 0.000 2.163 243 I HA -0.229 3.940 4.170 -0.001 0.000 0.240 243 I C 2.153 177.953 176.117 -0.528 0.000 1.081 243 I CA 0.939 61.659 61.300 -0.966 0.000 1.353 243 I CB -0.594 36.738 38.000 -1.114 0.000 1.054 243 I HN -0.038 nan 8.210 nan 0.000 0.407 244 V N 0.968 120.736 119.914 -0.242 0.000 2.332 244 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 244 V C 2.701 178.672 176.094 -0.206 0.000 1.055 244 V CA 2.367 64.522 62.300 -0.241 0.000 1.038 244 V CB -0.728 30.827 31.823 -0.446 0.000 0.651 244 V HN 0.633 nan 8.190 nan 0.000 0.450 245 S N 0.628 116.271 115.700 -0.095 0.000 2.387 245 S HA -0.088 4.381 4.470 -0.001 0.000 0.226 245 S C 2.115 176.885 174.600 0.284 0.000 1.026 245 S CA 1.207 59.469 58.200 0.104 0.000 0.972 245 S CB -0.414 62.948 63.200 0.270 0.000 0.814 245 S HN 0.551 nan 8.310 nan 0.000 0.477 246 A N 2.195 125.118 122.820 0.172 0.000 1.865 246 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 246 A C 2.085 179.832 177.584 0.272 0.000 1.191 246 A CA 1.971 54.104 52.037 0.161 0.000 0.623 246 A CB -1.251 17.535 19.000 -0.357 0.000 0.826 246 A HN 0.526 nan 8.150 nan 0.000 0.444 247 D N -2.092 118.467 120.400 0.265 0.000 2.144 247 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 247 D C 1.695 178.158 176.300 0.271 0.000 0.984 247 D CA 1.334 55.580 54.000 0.408 0.000 0.834 247 D CB -0.324 40.706 40.800 0.382 0.000 0.955 247 D HN 0.557 nan 8.370 nan 0.000 0.465 248 Y N -0.207 120.094 120.300 0.003 0.000 2.128 248 Y HA -0.304 4.246 4.550 -0.001 0.000 0.284 248 Y C 1.812 177.580 175.900 -0.220 0.000 1.154 248 Y CA 1.772 59.749 58.100 -0.205 0.000 1.149 248 Y CB -0.407 37.777 38.460 -0.460 0.000 0.976 248 Y HN 0.020 nan 8.280 nan 0.000 0.505 249 Y N -2.079 118.371 120.300 0.251 0.000 2.420 249 Y HA -0.132 4.418 4.550 -0.001 0.000 0.292 249 Y C 2.194 178.170 175.900 0.127 0.000 1.119 249 Y CA 1.048 59.243 58.100 0.158 0.000 1.229 249 Y CB -1.023 37.576 38.460 0.231 0.000 1.026 249 Y HN 0.283 nan 8.280 nan 0.000 0.554 250 Y N 1.458 121.899 120.300 0.234 0.000 2.089 250 Y HA -0.229 4.320 4.550 -0.001 0.000 0.282 250 Y C 2.207 178.123 175.900 0.026 0.000 1.139 250 Y CA 1.850 60.050 58.100 0.168 0.000 1.123 250 Y CB -0.241 38.431 38.460 0.352 0.000 0.980 250 Y HN -0.025 nan 8.280 nan 0.000 0.493 251 E N 0.178 120.347 120.200 -0.053 0.000 2.118 251 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 251 E C 2.228 178.649 176.600 -0.299 0.000 0.992 251 E CA 1.290 57.551 56.400 -0.231 0.000 0.804 251 E CB -0.739 28.883 29.700 -0.129 0.000 0.741 251 E HN 0.492 nan 8.360 nan 0.000 0.458 252 L N 0.834 121.862 121.223 -0.325 0.000 2.017 252 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 252 L C 1.955 178.744 176.870 -0.136 0.000 1.073 252 L CA 1.851 56.535 54.840 -0.260 0.000 0.745 252 L CB 0.034 41.922 42.059 -0.285 0.000 0.894 252 L HN -0.056 nan 8.230 nan 0.000 0.432 253 R N -1.082 119.358 120.500 -0.100 0.000 2.437 253 R HA 0.080 4.419 4.340 -0.001 0.000 0.257 253 R C 1.761 177.975 176.300 -0.142 0.000 0.927 253 R CA 0.312 56.389 56.100 -0.039 0.000 1.078 253 R CB 0.155 30.533 30.300 0.129 0.000 1.161 253 R HN 0.411 nan 8.270 nan 0.000 0.529 254 K N 0.478 120.678 120.400 -0.333 0.000 2.280 254 K HA -0.098 4.222 4.320 -0.001 0.000 0.202 254 K C 0.239 176.707 176.600 -0.219 0.000 1.047 254 K CA 1.404 57.440 56.287 -0.419 0.000 0.942 254 K CB 0.174 32.138 32.500 -0.894 0.000 0.739 254 K HN -0.017 nan 8.250 nan 0.000 0.457 255 D N 0.676 120.961 120.400 -0.192 0.000 2.424 255 D HA 0.121 4.760 4.640 -0.001 0.000 0.220 255 D C 0.112 176.320 176.300 -0.153 0.000 1.150 255 D CA -0.005 53.916 54.000 -0.131 0.000 0.831 255 D CB 0.496 41.228 40.800 -0.113 0.000 0.981 255 D HN 0.206 nan 8.370 nan 0.000 0.500 259 Q N -0.060 119.737 119.800 -0.004 0.000 2.124 259 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 259 Q C 2.012 178.109 176.000 0.161 0.000 0.977 259 Q CA 1.642 57.467 55.803 0.037 0.000 0.850 259 Q CB -0.465 28.272 28.738 -0.002 0.000 0.901 259 Q HN 0.469 nan 8.270 nan 0.000 0.429 260 Y N 0.065 120.456 120.300 0.152 0.000 2.242 260 Y HA -0.185 4.364 4.550 -0.001 0.000 0.291 260 Y C 2.318 178.312 175.900 0.156 0.000 1.137 260 Y CA 0.558 58.743 58.100 0.141 0.000 1.181 260 Y CB -1.191 37.353 38.460 0.140 0.000 0.989 260 Y HN 0.298 nan 8.280 nan 0.000 0.527 261 Y N 1.408 121.827 120.300 0.199 0.000 2.163 261 Y HA -0.161 4.388 4.550 -0.001 0.000 0.288 261 Y C 2.074 178.030 175.900 0.094 0.000 1.136 261 Y CA 1.597 59.775 58.100 0.130 0.000 1.147 261 Y CB -0.369 38.155 38.460 0.106 0.000 0.987 261 Y HN -0.011 nan 8.280 nan 0.000 0.509 262 E N 0.608 120.724 120.200 -0.141 0.000 2.085 262 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 262 E C 2.105 178.642 176.600 -0.104 0.000 0.994 262 E CA 1.801 58.065 56.400 -0.227 0.000 0.801 262 E CB -0.357 29.288 29.700 -0.092 0.000 0.743 262 E HN 0.716 nan 8.360 nan 0.000 0.453 263 Q N 0.078 119.880 119.800 0.004 0.000 2.119 263 Q HA -0.028 4.311 4.340 -0.001 0.000 0.201 263 Q C 2.175 178.088 176.000 -0.146 0.000 0.972 263 Q CA 1.260 57.028 55.803 -0.059 0.000 0.847 263 Q CB -0.151 28.589 28.738 0.004 0.000 0.903 263 Q HN 0.235 nan 8.270 nan 0.000 0.433 264 A N 1.658 124.479 122.820 0.002 0.000 1.883 264 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 264 A C 1.917 179.532 177.584 0.051 0.000 1.186 264 A CA 1.542 53.676 52.037 0.160 0.000 0.624 264 A CB -0.328 18.846 19.000 0.290 0.000 0.822 264 A HN 0.174 nan 8.150 nan 0.000 0.444 265 K N -0.614 119.740 120.400 -0.076 0.000 2.097 265 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 265 K C 2.321 178.826 176.600 -0.160 0.000 1.049 265 K CA 1.748 57.940 56.287 -0.158 0.000 0.933 265 K CB -0.214 32.142 32.500 -0.241 0.000 0.717 265 K HN 0.644 nan 8.250 nan 0.000 0.442 266 Q N 0.629 120.349 119.800 -0.133 0.000 2.084 266 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 266 Q C 2.193 178.098 176.000 -0.158 0.000 0.978 266 Q CA 1.125 56.854 55.803 -0.124 0.000 0.844 266 Q CB -0.092 28.612 28.738 -0.057 0.000 0.898 266 Q HN 0.271 nan 8.270 nan 0.000 0.426 267 L N 0.096 121.251 121.223 -0.113 0.000 2.017 267 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 267 L C 2.515 179.337 176.870 -0.080 0.000 1.073 267 L CA 1.058 55.877 54.840 -0.034 0.000 0.745 267 L CB -0.601 41.619 42.059 0.269 0.000 0.894 267 L HN 0.235 nan 8.230 nan 0.000 0.432 268 A N -0.437 122.241 122.820 -0.237 0.000 1.933 268 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 268 A C 2.218 179.668 177.584 -0.223 0.000 1.175 268 A CA 1.846 53.617 52.037 -0.443 0.000 0.628 268 A CB -0.513 17.992 19.000 -0.825 0.000 0.814 268 A HN 0.475 nan 8.150 nan 0.000 0.444 269 E N -0.585 119.485 120.200 -0.217 0.000 2.085 269 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 269 E C 2.173 178.647 176.600 -0.211 0.000 0.994 269 E CA 1.386 57.675 56.400 -0.185 0.000 0.801 269 E CB -0.083 29.513 29.700 -0.174 0.000 0.743 269 E HN 0.598 nan 8.360 nan 0.000 0.453 270 Q N -0.480 119.122 119.800 -0.331 0.000 2.084 270 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 270 Q C 2.115 177.946 176.000 -0.281 0.000 0.978 270 Q CA 1.191 56.705 55.803 -0.482 0.000 0.844 270 Q CB -0.333 27.762 28.738 -1.072 0.000 0.898 270 Q HN 0.349 nan 8.270 nan 0.000 0.426 271 F N 1.643 121.538 119.950 -0.092 0.000 2.163 271 F HA -0.066 4.460 4.527 -0.001 0.000 0.297 271 F C 2.127 177.846 175.800 -0.135 0.000 1.094 271 F CA 0.658 58.613 58.000 -0.074 0.000 1.290 271 F CB -0.596 38.368 39.000 -0.061 0.000 1.017 271 F HN 0.132 nan 8.300 nan 0.000 0.483 272 N N 0.278 119.003 118.700 0.042 0.000 2.289 272 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 272 N C 1.895 177.393 175.510 -0.021 0.000 1.016 272 N CA 1.186 54.227 53.050 -0.015 0.000 0.872 272 N CB -0.404 38.048 38.487 -0.058 0.000 0.973 272 N HN 0.243 nan 8.380 nan 0.000 0.433 273 A N 0.817 123.614 122.820 -0.037 0.000 2.168 273 A HA 0.059 4.378 4.320 -0.001 0.000 0.215 273 A C 1.005 178.591 177.584 0.004 0.000 1.152 273 A CA 0.180 52.197 52.037 -0.033 0.000 0.716 273 A CB -0.242 18.719 19.000 -0.066 0.000 0.794 273 A HN 0.157 nan 8.150 nan 0.000 0.465 274 L N 1.221 122.459 121.223 0.024 0.000 2.319 274 L HA 0.268 4.607 4.340 -0.001 0.000 0.280 274 L C -2.405 174.507 176.870 0.070 0.000 1.099 274 L CA -2.013 52.864 54.840 0.060 0.000 0.828 274 L CB 0.717 42.795 42.059 0.032 0.000 1.150 274 L HN 0.025 nan 8.230 nan 0.000 0.442 275 P HA 0.141 nan 4.420 nan 0.000 0.271 275 P C 0.711 178.114 177.300 0.172 0.000 1.220 275 P CA 0.214 63.383 63.100 0.116 0.000 0.768 275 P CB 1.071 32.839 31.700 0.114 0.000 0.848 276 G N 1.123 110.007 108.800 0.139 0.000 2.141 276 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.242 276 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.242 276 G C -0.217 174.768 174.900 0.143 0.000 0.982 276 G CA -0.086 45.125 45.100 0.184 0.000 0.662 276 G HN 0.548 nan 8.290 nan 0.000 0.527 277 V N 2.491 122.422 119.914 0.029 0.000 2.760 277 V HA 0.848 4.968 4.120 -0.001 0.000 0.309 277 V C -0.021 176.032 176.094 -0.068 0.000 1.077 277 V CA -0.371 61.819 62.300 -0.183 0.000 0.910 277 V CB 2.019 33.640 31.823 -0.337 0.000 1.008 277 V HN 0.813 nan 8.190 nan 0.000 0.424 278 H N 1.214 120.125 119.070 -0.264 0.000 3.014 278 H HA 0.653 5.208 4.556 -0.001 0.000 0.337 278 H C -0.993 174.187 175.328 -0.247 0.000 1.320 278 H CA -0.334 55.581 56.048 -0.222 0.000 1.128 278 H CB 1.930 31.571 29.762 -0.203 0.000 1.862 278 H HN 0.632 nan 8.280 nan 0.000 0.536 279 T N -0.553 113.879 114.554 -0.203 0.000 2.929 279 T HA 0.518 4.867 4.350 -0.001 0.000 0.284 279 T C 0.033 174.631 174.700 -0.170 0.000 1.014 279 T CA -0.486 61.493 62.100 -0.202 0.000 1.051 279 T CB 1.414 70.108 68.868 -0.290 0.000 1.028 279 T HN 0.814 nan 8.240 nan 0.000 0.485 280 T N 0.470 114.950 114.554 -0.123 0.000 2.847 280 T HA 0.592 4.941 4.350 -0.001 0.000 0.291 280 T C -2.933 171.757 174.700 -0.016 0.000 0.998 280 T CA -1.954 60.081 62.100 -0.109 0.000 0.967 280 T CB 1.376 70.132 68.868 -0.187 0.000 0.954 280 T HN 0.540 nan 8.240 nan 0.000 0.441 281 P HA 0.196 nan 4.420 nan 0.000 0.274 281 P C 0.836 178.081 177.300 -0.092 0.000 1.237 281 P CA -0.304 62.754 63.100 -0.070 0.000 0.793 281 P CB 1.245 32.899 31.700 -0.077 0.000 0.977 282 E N 0.812 120.958 120.200 -0.090 0.000 2.070 282 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 282 E C -0.171 176.345 176.600 -0.139 0.000 1.004 282 E CA 1.269 57.605 56.400 -0.107 0.000 0.805 282 E CB 0.047 29.696 29.700 -0.086 0.000 0.744 282 E HN 0.189 nan 8.360 nan 0.000 0.451 283 V N 2.864 122.716 119.914 -0.102 0.000 2.350 283 V HA 0.271 4.390 4.120 -0.001 0.000 0.285 283 V C -2.309 173.750 176.094 -0.058 0.000 1.014 283 V CA -1.792 60.454 62.300 -0.089 0.000 0.831 283 V CB 1.065 32.864 31.823 -0.041 0.000 1.000 283 V HN 0.141 nan 8.190 nan 0.000 0.433 284 P HA -0.017 nan 4.420 nan 0.000 0.264 284 P C 0.644 178.007 177.300 0.106 0.000 1.179 284 P CA 0.288 63.422 63.100 0.058 0.000 0.763 284 P CB 0.580 32.380 31.700 0.168 0.000 0.806 285 V N -0.277 119.583 119.914 -0.089 0.000 3.376 285 V HA 0.327 4.446 4.120 -0.001 0.000 0.313 285 V C 0.361 176.178 176.094 -0.463 0.000 1.393 285 V CA 0.625 62.645 62.300 -0.466 0.000 1.125 285 V CB -0.858 30.325 31.823 -1.067 0.000 1.037 285 V HN 0.666 nan 8.190 nan 0.000 0.440 286 S N -0.156 115.520 115.700 -0.040 0.000 2.714 286 S HA 0.356 4.825 4.470 -0.001 0.000 0.280 286 S C -0.509 174.257 174.600 0.278 0.000 1.200 286 S CA -0.294 57.908 58.200 0.003 0.000 0.900 286 S CB 0.852 64.004 63.200 -0.080 0.000 1.235 286 S HN 0.626 nan 8.310 nan 0.000 0.512 290 H N 0.980 120.157 119.070 0.178 0.000 2.473 290 H HA 0.639 5.194 4.556 -0.001 0.000 0.327 290 H C -1.301 174.146 175.328 0.198 0.000 1.105 290 H CA -1.061 55.052 56.048 0.107 0.000 1.280 290 H CB 2.254 32.117 29.762 0.167 0.000 1.450 290 H HN 0.553 nan 8.280 nan 0.000 0.492 291 L N 4.492 125.773 121.223 0.097 0.000 2.265 291 L HA 0.188 4.527 4.340 -0.001 0.000 0.289 291 L C -0.655 176.051 176.870 -0.274 0.000 1.033 291 L CA -0.268 54.462 54.840 -0.183 0.000 0.814 291 L CB 0.308 42.106 42.059 -0.434 0.000 1.203 291 L HN 0.664 nan 8.230 nan 0.000 0.423 292 H N 5.503 124.195 119.070 -0.630 0.000 2.459 292 H HA 0.361 4.917 4.556 -0.001 0.000 0.332 292 H C -1.259 173.698 175.328 -0.618 0.000 1.094 292 H CA -0.462 55.290 56.048 -0.494 0.000 1.224 292 H CB 1.138 30.438 29.762 -0.771 0.000 1.449 292 H HN 0.440 nan 8.280 nan 0.000 0.484 293 F N 1.701 121.681 119.950 0.051 0.000 2.449 293 F HA 0.109 4.635 4.527 -0.001 0.000 0.342 293 F C 0.374 176.282 175.800 0.180 0.000 1.127 293 F CA -1.050 56.997 58.000 0.078 0.000 0.975 293 F CB 1.029 40.069 39.000 0.067 0.000 1.146 293 F HN 0.453 nan 8.300 nan 0.000 0.444 294 D N 2.355 122.953 120.400 0.329 0.000 2.525 294 D HA 0.400 5.039 4.640 -0.001 0.000 0.235 294 D C 0.599 177.060 176.300 0.268 0.000 1.137 294 D CA 1.464 55.634 54.000 0.284 0.000 0.868 294 D CB 0.709 41.641 40.800 0.219 0.000 1.180 294 D HN 0.925 nan 8.370 nan 0.000 0.465 295 G N 1.546 110.474 108.800 0.213 0.000 2.603 295 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.686 295 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.686 295 G C -0.947 174.024 174.900 0.118 0.000 1.286 295 G CA -0.880 44.308 45.100 0.147 0.000 0.871 295 G HN 0.368 nan 8.290 nan 0.000 0.568 296 Q N -0.795 119.042 119.800 0.061 0.000 2.252 296 Q HA 0.730 5.069 4.340 -0.001 0.000 0.256 296 Q C 1.640 177.641 176.000 0.002 0.000 1.020 296 Q CA -0.166 55.648 55.803 0.019 0.000 0.913 296 Q CB 1.403 30.141 28.738 0.000 0.000 1.286 296 Q HN 1.390 nan 8.270 nan 0.000 0.480 297 A N 0.535 123.340 122.820 -0.023 0.000 1.972 297 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 297 A C 1.921 179.483 177.584 -0.037 0.000 1.169 297 A CA 2.078 54.090 52.037 -0.041 0.000 0.635 297 A CB -0.758 18.216 19.000 -0.043 0.000 0.810 297 A HN 0.746 nan 8.150 nan 0.000 0.446 298 A N -0.059 122.747 122.820 -0.024 0.000 2.019 298 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 298 A C 1.705 179.275 177.584 -0.024 0.000 1.164 298 A CA 1.793 53.817 52.037 -0.022 0.000 0.644 298 A CB -0.377 18.615 19.000 -0.014 0.000 0.805 298 A HN 0.533 nan 8.150 nan 0.000 0.449 299 D N -0.380 120.009 120.400 -0.018 0.000 2.162 299 D HA -0.023 4.616 4.640 -0.001 0.000 0.205 299 D C 1.687 177.964 176.300 -0.039 0.000 0.964 299 D CA 0.835 54.825 54.000 -0.017 0.000 0.847 299 D CB -0.107 40.702 40.800 0.014 0.000 0.988 299 D HN 0.347 nan 8.370 nan 0.000 0.480 300 I N 0.637 121.181 120.570 -0.044 0.000 2.867 300 I HA -0.055 4.115 4.170 -0.001 0.000 0.265 300 I C 2.457 178.496 176.117 -0.130 0.000 1.162 300 I CA 0.498 61.747 61.300 -0.085 0.000 1.471 300 I CB -1.137 36.793 38.000 -0.116 0.000 1.123 300 I HN -0.120 nan 8.210 nan 0.000 0.440 301 S N 1.882 117.518 115.700 -0.108 0.000 2.370 301 S HA -0.084 4.386 4.470 -0.001 0.000 0.226 301 S C -0.255 174.305 174.600 -0.066 0.000 1.033 301 S CA 1.611 59.756 58.200 -0.091 0.000 1.011 301 S CB -1.057 62.106 63.200 -0.062 0.000 0.852 301 S HN 0.159 nan 8.310 nan 0.000 0.457 302 P HA -0.064 nan 4.420 nan 0.000 0.218 302 P C 1.090 178.346 177.300 -0.073 0.000 1.148 302 P CA 1.319 64.386 63.100 -0.055 0.000 0.822 302 P CB -0.063 31.605 31.700 -0.053 0.000 0.784 303 K N -0.606 119.722 120.400 -0.120 0.000 2.057 303 K HA -0.050 4.270 4.320 -0.001 0.000 0.206 303 K C 2.061 178.616 176.600 -0.075 0.000 1.050 303 K CA 1.136 57.319 56.287 -0.174 0.000 0.935 303 K CB -0.685 31.575 32.500 -0.402 0.000 0.715 303 K HN 0.170 nan 8.250 nan 0.000 0.439 304 L N 1.039 122.241 121.223 -0.035 0.000 2.093 304 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 304 L C 2.679 179.587 176.870 0.063 0.000 1.085 304 L CA 1.053 55.914 54.840 0.036 0.000 0.755 304 L CB -0.421 41.625 42.059 -0.022 0.000 0.904 304 L HN 0.313 nan 8.230 nan 0.000 0.435 305 E N 0.573 120.789 120.200 0.027 0.000 2.038 305 E HA -0.348 4.002 4.350 -0.001 0.000 0.195 305 E C 2.176 178.804 176.600 0.045 0.000 1.000 305 E CA 1.922 58.346 56.400 0.040 0.000 0.803 305 E CB -0.090 29.619 29.700 0.015 0.000 0.750 305 E HN 0.478 nan 8.360 nan 0.000 0.448 306 Q N 0.056 119.869 119.800 0.022 0.000 2.119 306 Q HA -0.126 4.213 4.340 -0.001 0.000 0.201 306 Q C 2.220 178.246 176.000 0.044 0.000 0.972 306 Q CA 1.586 57.401 55.803 0.020 0.000 0.847 306 Q CB 0.160 28.895 28.738 -0.006 0.000 0.903 306 Q HN 0.253 nan 8.270 nan 0.000 0.433 307 V N 0.862 120.814 119.914 0.064 0.000 2.343 307 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 307 V C 2.121 178.308 176.094 0.154 0.000 1.051 307 V CA 2.134 64.499 62.300 0.108 0.000 1.036 307 V CB -0.496 31.397 31.823 0.118 0.000 0.654 307 V HN 0.449 nan 8.190 nan 0.000 0.451 308 Q N -0.716 119.181 119.800 0.162 0.000 2.212 308 Q HA -0.126 4.214 4.340 -0.001 0.000 0.199 308 Q C 2.238 178.285 176.000 0.078 0.000 0.950 308 Q CA 1.020 56.915 55.803 0.152 0.000 0.863 308 Q CB -0.022 28.827 28.738 0.185 0.000 0.944 308 Q HN 0.693 nan 8.270 nan 0.000 0.465 309 E N 1.175 121.415 120.200 0.065 0.000 2.028 309 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 309 E C 1.822 178.442 176.600 0.033 0.000 0.988 309 E CA 1.036 57.460 56.400 0.040 0.000 0.799 309 E CB 0.114 29.833 29.700 0.033 0.000 0.755 309 E HN 0.338 nan 8.360 nan 0.000 0.447 310 E N -0.184 120.041 120.200 0.042 0.000 2.047 310 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 310 E C 2.326 178.949 176.600 0.038 0.000 0.987 310 E CA 1.738 58.160 56.400 0.037 0.000 0.799 310 E CB -0.056 29.668 29.700 0.040 0.000 0.752 310 E HN 0.337 nan 8.360 nan 0.000 0.449 311 T N -2.922 111.666 114.554 0.056 0.000 2.937 311 T HA 0.100 4.449 4.350 -0.001 0.000 0.260 311 T C 1.704 176.410 174.700 0.009 0.000 1.051 311 T CA 0.751 62.880 62.100 0.049 0.000 1.141 311 T CB 0.092 69.018 68.868 0.098 0.000 0.879 311 T HN 0.315 nan 8.240 nan 0.000 0.459 312 G N 0.969 109.768 108.800 -0.002 0.000 2.143 312 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.248 312 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.248 312 G C -0.262 174.577 174.900 -0.101 0.000 0.991 312 G CA 0.203 45.276 45.100 -0.045 0.000 0.689 312 G HN 0.835 nan 8.290 nan 0.000 0.522 313 L N 1.119 122.275 121.223 -0.111 0.000 2.333 313 L HA 0.813 5.152 4.340 -0.001 0.000 0.280 313 L C 0.523 177.194 176.870 -0.332 0.000 1.004 313 L CA -0.627 54.051 54.840 -0.268 0.000 0.820 313 L CB 1.453 43.307 42.059 -0.342 0.000 1.247 313 L HN 0.442 nan 8.230 nan 0.000 0.416 314 G N 3.851 112.420 108.800 -0.385 0.000 2.356 314 G HA2 0.345 4.304 3.960 -0.001 0.000 0.300 314 G HA3 0.345 4.304 3.960 -0.001 0.000 0.300 314 G C 0.002 174.859 174.900 -0.072 0.000 1.107 314 G CA -0.160 44.807 45.100 -0.221 0.000 0.960 314 G HN 0.691 nan 8.290 nan 0.000 0.418 315 F N 1.997 122.125 119.950 0.297 0.000 2.383 315 F HA 0.231 4.758 4.527 -0.001 0.000 0.287 315 F C 0.892 176.847 175.800 0.258 0.000 1.069 315 F CA 0.325 58.505 58.000 0.300 0.000 1.402 315 F CB 0.628 39.795 39.000 0.277 0.000 1.116 315 F HN 0.214 nan 8.300 nan 0.000 0.549 316 V N -0.294 119.850 119.914 0.383 0.000 2.612 316 V HA 0.411 4.530 4.120 -0.001 0.000 0.301 316 V C 0.627 176.522 176.094 -0.331 0.000 1.059 316 V CA -0.510 61.778 62.300 -0.020 0.000 0.886 316 V CB 1.115 32.919 31.823 -0.031 0.000 1.007 316 V HN 0.236 nan 8.190 nan 0.000 0.426 317 G N 3.476 111.735 108.800 -0.901 0.000 2.492 317 G HA2 0.179 4.139 3.960 -0.001 0.000 0.214 317 G HA3 0.179 4.139 3.960 -0.001 0.000 0.214 317 G C 0.158 174.886 174.900 -0.288 0.000 1.147 317 G CA 1.130 45.580 45.100 -1.084 0.000 0.809 317 G HN 0.917 nan 8.290 nan 0.000 0.533 318 Y N -2.446 117.672 120.300 -0.305 0.000 2.641 318 Y HA 0.708 5.258 4.550 -0.001 0.000 0.333 318 Y C -1.698 174.114 175.900 -0.147 0.000 1.174 318 Y CA -1.959 56.031 58.100 -0.184 0.000 1.057 318 Y CB 0.779 39.137 38.460 -0.170 0.000 1.322 318 Y HN -0.083 nan 8.280 nan 0.000 0.457 319 L N 2.502 123.663 121.223 -0.103 0.000 2.370 319 L HA 0.831 5.171 4.340 -0.001 0.000 0.266 319 L C -1.181 175.705 176.870 0.026 0.000 1.002 319 L CA -1.456 53.308 54.840 -0.125 0.000 0.818 319 L CB 2.358 44.348 42.059 -0.115 0.000 1.325 319 L HN 0.620 nan 8.230 nan 0.000 0.418 320 V N 1.201 121.105 119.914 -0.017 0.000 2.444 320 V HA 0.273 4.393 4.120 -0.001 0.000 0.294 320 V C -0.573 175.458 176.094 -0.104 0.000 1.022 320 V CA -0.762 61.528 62.300 -0.018 0.000 0.850 320 V CB 1.745 33.571 31.823 0.005 0.000 0.992 320 V HN 0.599 nan 8.190 nan 0.000 0.426 321 D N 4.587 124.926 120.400 -0.102 0.000 2.389 321 D HA 0.362 5.001 4.640 -0.001 0.000 0.247 321 D C 0.156 176.312 176.300 -0.241 0.000 1.128 321 D CA 0.165 54.074 54.000 -0.152 0.000 0.884 321 D CB 1.167 41.910 40.800 -0.096 0.000 1.194 321 D HN 0.344 nan 8.370 nan 0.000 0.441 322 K N 0.716 120.868 120.400 -0.413 0.000 2.047 322 K HA 0.234 4.553 4.320 -0.001 0.000 0.244 322 K C -0.747 175.622 176.600 -0.386 0.000 1.048 322 K CA -0.671 55.290 56.287 -0.544 0.000 0.871 322 K CB 0.340 32.113 32.500 -1.212 0.000 1.445 322 K HN 0.210 nan 8.250 nan 0.000 0.514 323 D N 0.666 120.903 120.400 -0.270 0.000 2.402 323 D HA 0.249 4.889 4.640 -0.001 0.000 0.235 323 D C 0.677 177.030 176.300 0.088 0.000 1.226 323 D CA 0.944 54.927 54.000 -0.029 0.000 0.918 323 D CB -0.404 40.438 40.800 0.069 0.000 1.043 323 D HN 0.671 nan 8.370 nan 0.000 0.506 324 G N 3.301 112.132 108.800 0.051 0.000 2.162 324 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 324 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 324 G C 0.002 175.048 174.900 0.243 0.000 0.976 324 G CA 1.025 46.207 45.100 0.137 0.000 0.655 324 G HN 0.674 nan 8.290 nan 0.000 0.533 325 Y N -2.116 118.223 120.300 0.064 0.000 2.705 325 Y HA 0.705 5.254 4.550 -0.001 0.000 0.332 325 Y C 0.042 175.958 175.900 0.028 0.000 1.221 325 Y CA -1.676 56.468 58.100 0.074 0.000 1.059 325 Y CB 0.523 39.044 38.460 0.102 0.000 1.298 325 Y HN 0.884 nan 8.280 nan 0.000 0.459 326 C N 0.012 119.390 119.300 0.130 0.000 2.797 326 C HA 0.901 5.360 4.460 -0.001 0.000 0.306 326 C C -0.560 174.498 174.990 0.113 0.000 1.207 326 C CA -0.711 58.295 59.018 -0.020 0.000 1.507 326 C CB 1.198 28.939 27.740 0.001 0.000 2.028 326 C HN 1.000 nan 8.230 nan 0.000 0.475 327 S N 0.121 115.784 115.700 -0.062 0.000 2.600 327 S HA 0.903 5.372 4.470 -0.001 0.000 0.300 327 S C -0.632 173.846 174.600 -0.203 0.000 1.087 327 S CA -0.041 58.072 58.200 -0.144 0.000 0.965 327 S CB 1.936 64.984 63.200 -0.254 0.000 1.089 327 S HN 1.175 nan 8.310 nan 0.000 0.496 328 T N 1.331 115.718 114.554 -0.279 0.000 2.868 328 T HA 0.443 4.792 4.350 -0.001 0.000 0.306 328 T C -1.826 172.624 174.700 -0.417 0.000 1.224 328 T CA -0.567 61.226 62.100 -0.512 0.000 1.012 328 T CB 1.657 70.125 68.868 -0.667 0.000 1.221 328 T HN 0.678 nan 8.240 nan 0.000 0.499 329 E N 3.148 123.133 120.200 -0.357 0.000 2.151 329 E HA 0.512 4.862 4.350 -0.001 0.000 0.275 329 E C -0.820 175.656 176.600 -0.206 0.000 0.936 329 E CA -0.766 55.521 56.400 -0.189 0.000 0.777 329 E CB 0.600 30.273 29.700 -0.045 0.000 1.108 329 E HN 0.373 nan 8.360 nan 0.000 0.401 330 I N 3.156 123.505 120.570 -0.369 0.000 2.404 330 I HA 0.265 4.435 4.170 -0.001 0.000 0.293 330 I C -0.550 175.334 176.117 -0.389 0.000 0.992 330 I CA -0.760 60.266 61.300 -0.457 0.000 1.149 330 I CB 1.402 38.878 38.000 -0.875 0.000 1.315 330 I HN 0.409 nan 8.210 nan 0.000 0.446 331 S N 5.103 120.667 115.700 -0.227 0.000 2.774 331 S HA 0.411 4.880 4.470 -0.001 0.000 0.297 331 S C -0.149 174.328 174.600 -0.205 0.000 1.143 331 S CA -0.552 57.544 58.200 -0.173 0.000 1.090 331 S CB 1.633 64.762 63.200 -0.119 0.000 1.019 331 S HN 0.294 nan 8.310 nan 0.000 0.482 332 V N 3.184 122.997 119.914 -0.167 0.000 2.740 332 V HA 0.580 4.699 4.120 -0.001 0.000 0.303 332 V C 1.084 176.814 176.094 -0.608 0.000 1.054 332 V CA 0.664 62.831 62.300 -0.222 0.000 1.106 332 V CB 0.911 32.703 31.823 -0.052 0.000 0.957 332 V HN 1.013 nan 8.190 nan 0.000 0.486 333 G N 2.069 110.388 108.800 -0.802 0.000 2.871 333 G HA2 0.316 4.275 3.960 -0.001 0.000 0.282 333 G HA3 0.316 4.275 3.960 -0.001 0.000 0.282 333 G C -0.071 174.475 174.900 -0.590 0.000 1.212 333 G CA -0.136 44.111 45.100 -1.423 0.000 0.812 333 G HN 0.456 nan 8.290 nan 0.000 0.547 334 D N 0.217 120.620 120.400 0.005 0.000 2.219 334 D HA 0.026 4.666 4.640 -0.001 0.000 0.205 334 D C 2.592 178.991 176.300 0.164 0.000 0.970 334 D CA 1.273 55.449 54.000 0.294 0.000 0.851 334 D CB -0.184 40.845 40.800 0.382 0.000 0.943 334 D HN 0.377 nan 8.370 nan 0.000 0.488 335 A N 0.312 123.176 122.820 0.073 0.000 1.883 335 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 335 A C 2.188 179.820 177.584 0.080 0.000 1.186 335 A CA 1.368 53.440 52.037 0.058 0.000 0.624 335 A CB -1.089 17.923 19.000 0.020 0.000 0.822 335 A HN 0.347 nan 8.150 nan 0.000 0.444 336 Y N 0.779 121.081 120.300 0.003 0.000 2.145 336 Y HA -0.081 4.468 4.550 -0.001 0.000 0.286 336 Y C 2.440 178.379 175.900 0.065 0.000 1.145 336 Y CA 1.613 59.734 58.100 0.035 0.000 1.148 336 Y CB -0.827 37.674 38.460 0.068 0.000 0.981 336 Y HN 0.226 nan 8.280 nan 0.000 0.507 337 G N -0.376 108.510 108.800 0.143 0.000 2.501 337 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 337 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 337 G C 1.332 176.225 174.900 -0.012 0.000 1.114 337 G CA 0.929 46.074 45.100 0.075 0.000 0.757 337 G HN 0.571 nan 8.290 nan 0.000 0.559 338 E N -0.571 119.620 120.200 -0.014 0.000 2.481 338 E HA 0.147 4.496 4.350 -0.001 0.000 0.195 338 E C 0.312 176.863 176.600 -0.081 0.000 1.047 338 E CA -0.311 56.073 56.400 -0.026 0.000 0.867 338 E CB 0.096 29.796 29.700 0.001 0.000 0.858 338 E HN 0.357 nan 8.360 nan 0.000 0.513 339 L N 2.727 123.851 121.223 -0.165 0.000 2.290 339 L HA 0.136 4.476 4.340 -0.001 0.000 0.284 339 L C 0.317 177.090 176.870 -0.162 0.000 1.078 339 L CA -0.906 53.823 54.840 -0.185 0.000 0.815 339 L CB 0.461 42.351 42.059 -0.283 0.000 1.162 339 L HN 0.041 nan 8.230 nan 0.000 0.435 340 D N 1.537 121.880 120.400 -0.095 0.000 2.451 340 D HA 0.022 4.661 4.640 -0.001 0.000 0.259 340 D C 0.625 176.898 176.300 -0.044 0.000 1.201 340 D CA -0.560 53.404 54.000 -0.061 0.000 1.028 340 D CB 0.724 41.504 40.800 -0.034 0.000 1.095 340 D HN 0.357 nan 8.370 nan 0.000 0.539 341 Q N -1.017 118.772 119.800 -0.018 0.000 2.119 341 Q HA -0.173 4.166 4.340 -0.001 0.000 0.201 341 Q C 2.214 178.227 176.000 0.021 0.000 0.972 341 Q CA 2.055 57.861 55.803 0.006 0.000 0.847 341 Q CB -0.571 28.173 28.738 0.009 0.000 0.903 341 Q HN 0.495 nan 8.270 nan 0.000 0.433 342 Q N -1.168 118.640 119.800 0.012 0.000 2.079 342 Q HA -0.117 4.223 4.340 -0.001 0.000 0.200 342 Q C 2.038 178.053 176.000 0.025 0.000 0.974 342 Q CA 1.977 57.792 55.803 0.020 0.000 0.840 342 Q CB -0.753 27.991 28.738 0.011 0.000 0.898 342 Q HN 0.759 nan 8.270 nan 0.000 0.430 343 T N 0.591 115.147 114.554 0.004 0.000 2.737 343 T HA -0.068 4.281 4.350 -0.001 0.000 0.265 343 T C 1.935 176.645 174.700 0.016 0.000 1.038 343 T CA 1.512 63.607 62.100 -0.008 0.000 1.144 343 T CB -0.276 68.564 68.868 -0.046 0.000 0.866 343 T HN 0.470 nan 8.240 nan 0.000 0.434 344 R N 0.992 121.514 120.500 0.037 0.000 2.081 344 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 344 R C 2.224 178.687 176.300 0.272 0.000 1.131 344 R CA 1.521 57.714 56.100 0.155 0.000 0.960 344 R CB -0.322 30.089 30.300 0.185 0.000 0.856 344 R HN 0.362 nan 8.270 nan 0.000 0.436 345 D N 0.616 121.123 120.400 0.178 0.000 2.117 345 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 345 D C 1.818 178.217 176.300 0.165 0.000 0.987 345 D CA 1.541 55.645 54.000 0.173 0.000 0.829 345 D CB -0.254 40.605 40.800 0.099 0.000 0.961 345 D HN 0.243 nan 8.370 nan 0.000 0.460 346 A N 0.730 123.621 122.820 0.118 0.000 1.930 346 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 346 A C 2.338 180.003 177.584 0.134 0.000 1.175 346 A CA 1.931 54.030 52.037 0.103 0.000 0.627 346 A CB -0.977 18.063 19.000 0.067 0.000 0.815 346 A HN 0.294 nan 8.150 nan 0.000 0.443 347 G N -1.012 107.875 108.800 0.146 0.000 2.433 347 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.216 347 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.216 347 G C 1.334 176.387 174.900 0.256 0.000 1.186 347 G CA 1.096 46.325 45.100 0.216 0.000 0.779 347 G HN 0.385 nan 8.290 nan 0.000 0.543 348 F N 1.900 122.026 119.950 0.293 0.000 2.171 348 F HA 0.065 4.592 4.527 -0.001 0.000 0.300 348 F C 3.036 178.879 175.800 0.072 0.000 1.090 348 F CA 0.760 58.843 58.000 0.139 0.000 1.293 348 F CB -0.491 38.564 39.000 0.092 0.000 1.013 348 F HN 0.244 nan 8.300 nan 0.000 0.486 349 A N -0.120 122.845 122.820 0.242 0.000 1.883 349 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 349 A C 2.236 179.892 177.584 0.121 0.000 1.186 349 A CA 2.059 54.186 52.037 0.151 0.000 0.624 349 A CB -0.673 18.396 19.000 0.116 0.000 0.822 349 A HN 0.257 nan 8.150 nan 0.000 0.444 350 R N -0.674 119.895 120.500 0.115 0.000 2.075 350 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 350 R C 1.885 178.232 176.300 0.079 0.000 1.126 350 R CA 1.477 57.630 56.100 0.089 0.000 0.963 350 R CB -0.878 29.479 30.300 0.094 0.000 0.858 350 R HN 0.417 nan 8.270 nan 0.000 0.435 351 L N 0.659 121.909 121.223 0.046 0.000 2.046 351 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 351 L C 2.195 179.194 176.870 0.214 0.000 1.077 351 L CA 1.830 56.687 54.840 0.029 0.000 0.747 351 L CB -0.465 41.413 42.059 -0.301 0.000 0.896 351 L HN 0.132 nan 8.230 nan 0.000 0.432 352 R N -1.078 119.530 120.500 0.179 0.000 2.096 352 R HA -0.215 4.125 4.340 -0.001 0.000 0.240 352 R C 2.331 178.720 176.300 0.148 0.000 1.139 352 R CA 2.042 58.249 56.100 0.179 0.000 0.952 352 R CB -0.311 30.070 30.300 0.135 0.000 0.854 352 R HN 0.554 nan 8.270 nan 0.000 0.436 353 Q N -0.643 119.217 119.800 0.100 0.000 2.096 353 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 353 Q C 2.146 178.157 176.000 0.018 0.000 0.982 353 Q CA 1.586 57.422 55.803 0.055 0.000 0.850 353 Q CB -0.129 28.631 28.738 0.037 0.000 0.901 353 Q HN 0.395 nan 8.270 nan 0.000 0.422 354 A N 0.084 122.909 122.820 0.009 0.000 1.902 354 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 354 A C 0.680 178.038 177.584 -0.376 0.000 1.181 354 A CA 1.189 53.116 52.037 -0.184 0.000 0.623 354 A CB -0.127 18.764 19.000 -0.182 0.000 0.818 354 A HN 0.204 nan 8.150 nan 0.000 0.443 355 F N 0.000 119.981 119.950 0.052 0.000 2.286 355 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 355 F CA 0.000 58.045 58.000 0.076 0.000 1.383 355 F CB 0.000 39.074 39.000 0.123 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574