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 3fwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.028 0.000 1.063 1 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 1 I CB 0.000 37.807 38.000 -0.322 0.000 1.214 2 T N 4.087 118.620 114.554 -0.035 0.000 2.817 2 T HA 0.717 5.073 4.350 0.011 0.000 0.293 2 T C 0.197 174.888 174.700 -0.015 0.000 0.964 2 T CA 0.256 62.350 62.100 -0.009 0.000 1.085 2 T CB 1.222 70.086 68.868 -0.007 0.000 0.921 2 T HN 0.930 nan 8.240 nan 0.000 0.502 3 G N 1.314 110.121 108.800 0.010 0.000 2.494 3 G HA2 0.536 4.502 3.960 0.011 0.000 0.308 3 G HA3 0.536 4.502 3.960 0.011 0.000 0.308 3 G C -1.149 173.789 174.900 0.063 0.000 1.263 3 G CA -0.521 44.594 45.100 0.024 0.000 0.840 3 G HN 0.698 nan 8.290 nan 0.000 0.479 4 T N -0.197 114.426 114.554 0.114 0.000 2.885 4 T HA 0.615 4.971 4.350 0.011 0.000 0.285 4 T C 0.164 174.944 174.700 0.132 0.000 1.019 4 T CA -0.139 62.029 62.100 0.113 0.000 1.010 4 T CB 1.048 69.988 68.868 0.120 0.000 1.022 4 T HN 0.601 nan 8.240 nan 0.000 0.466 5 S N 3.031 118.787 115.700 0.093 0.000 2.531 5 S HA 0.502 4.978 4.470 0.011 0.000 0.279 5 S C 0.460 175.129 174.600 0.115 0.000 1.305 5 S CA -0.568 57.686 58.200 0.090 0.000 1.058 5 S CB 0.530 63.757 63.200 0.045 0.000 0.899 5 S HN 0.930 nan 8.310 nan 0.000 0.493 6 T N -0.967 113.676 114.554 0.148 0.000 2.716 6 T HA 0.738 5.094 4.350 0.011 0.000 0.286 6 T C -0.890 173.881 174.700 0.118 0.000 1.052 6 T CA -0.822 61.373 62.100 0.158 0.000 1.024 6 T CB 1.020 70.059 68.868 0.285 0.000 1.349 6 T HN 0.271 nan 8.240 nan 0.000 0.525 7 V N 0.767 120.736 119.914 0.091 0.000 2.482 7 V HA 0.726 4.852 4.120 0.011 0.000 0.295 7 V C 0.675 176.793 176.094 0.040 0.000 1.026 7 V CA -0.482 61.852 62.300 0.056 0.000 0.856 7 V CB 1.172 33.017 31.823 0.038 0.000 1.001 7 V HN 1.306 nan 8.190 nan 0.000 0.424 8 G N 2.388 111.215 108.800 0.044 0.000 2.511 8 G HA2 0.700 4.667 3.960 0.011 0.000 0.316 8 G HA3 0.700 4.667 3.960 0.011 0.000 0.316 8 G C -1.143 173.771 174.900 0.024 0.000 1.210 8 G CA -0.657 44.485 45.100 0.070 0.000 0.969 8 G HN 0.754 nan 8.290 nan 0.000 0.492 9 V N -0.774 119.163 119.914 0.038 0.000 2.971 9 V HA 0.951 5.077 4.120 0.011 0.000 0.309 9 V C 0.147 176.024 176.094 -0.361 0.000 1.130 9 V CA 0.597 62.857 62.300 -0.067 0.000 0.964 9 V CB 1.790 33.653 31.823 0.067 0.000 1.029 9 V HN 1.605 nan 8.190 nan 0.000 0.427 10 G N 4.847 113.315 108.800 -0.553 0.000 2.561 10 G HA2 0.615 4.581 3.960 0.011 0.000 0.310 10 G HA3 0.615 4.581 3.960 0.011 0.000 0.310 10 G C -1.731 172.863 174.900 -0.510 0.000 1.292 10 G CA -0.933 43.547 45.100 -1.033 0.000 0.811 10 G HN 0.744 nan 8.290 nan 0.000 0.482 11 R N -0.759 119.575 120.500 -0.277 0.000 2.686 11 R HA 0.595 4.941 4.340 0.011 0.000 0.286 11 R C 0.423 176.655 176.300 -0.114 0.000 0.969 11 R CA -0.359 55.709 56.100 -0.053 0.000 0.898 11 R CB 2.141 32.533 30.300 0.153 0.000 1.183 11 R HN 0.770 nan 8.270 nan 0.000 0.456 12 G N 0.296 109.009 108.800 -0.145 0.000 2.563 12 G HA2 0.165 4.131 3.960 0.011 0.000 0.283 12 G HA3 0.165 4.131 3.960 0.011 0.000 0.283 12 G C 1.017 175.879 174.900 -0.063 0.000 1.309 12 G CA -0.609 44.399 45.100 -0.154 0.000 1.022 12 G HN 0.344 nan 8.290 nan 0.000 0.501 13 V N -0.099 119.786 119.914 -0.049 0.000 2.380 13 V HA -0.148 3.978 4.120 0.011 0.000 0.251 13 V C 2.485 178.593 176.094 0.024 0.000 1.063 13 V CA 1.482 63.782 62.300 -0.000 0.000 1.055 13 V CB -0.529 31.300 31.823 0.010 0.000 0.657 13 V HN 0.456 nan 8.190 nan 0.000 0.455 14 L N -0.074 121.162 121.223 0.022 0.000 2.611 14 L HA 0.323 4.669 4.340 0.011 0.000 0.229 14 L C 1.631 178.514 176.870 0.021 0.000 1.137 14 L CA 0.750 55.606 54.840 0.028 0.000 0.901 14 L CB -0.296 41.783 42.059 0.033 0.000 1.098 14 L HN 0.551 nan 8.230 nan 0.000 0.456 15 G N 0.571 109.382 108.800 0.018 0.000 2.141 15 G HA2 -0.245 3.721 3.960 0.011 0.000 0.242 15 G HA3 -0.245 3.721 3.960 0.011 0.000 0.242 15 G C -0.070 174.841 174.900 0.019 0.000 0.982 15 G CA 0.231 45.348 45.100 0.028 0.000 0.662 15 G HN 0.528 nan 8.290 nan 0.000 0.527 16 D N 0.214 120.607 120.400 -0.011 0.000 2.304 16 D HA 0.407 5.053 4.640 0.011 0.000 0.250 16 D C 0.268 176.536 176.300 -0.053 0.000 1.107 16 D CA -0.373 53.608 54.000 -0.032 0.000 0.885 16 D CB 1.144 41.912 40.800 -0.053 0.000 1.192 16 D HN 0.442 nan 8.370 nan 0.000 0.436 17 Q N 1.197 120.986 119.800 -0.018 0.000 2.288 17 Q HA 0.265 4.611 4.340 0.011 0.000 0.254 17 Q C -0.603 175.331 176.000 -0.109 0.000 0.932 17 Q CA -0.491 55.313 55.803 0.002 0.000 0.902 17 Q CB 0.695 29.495 28.738 0.103 0.000 1.203 17 Q HN 0.589 nan 8.270 nan 0.000 0.415 18 K N 1.971 122.265 120.400 -0.177 0.000 2.556 18 K HA 0.455 4.782 4.320 0.011 0.000 0.274 18 K C -1.188 175.318 176.600 -0.157 0.000 0.966 18 K CA -1.074 55.062 56.287 -0.251 0.000 0.865 18 K CB 0.934 33.048 32.500 -0.644 0.000 1.444 18 K HN 0.386 nan 8.250 nan 0.000 0.433 19 N N 1.832 120.501 118.700 -0.052 0.000 2.518 19 N HA 0.389 5.135 4.740 0.011 0.000 0.283 19 N C -0.248 175.293 175.510 0.052 0.000 1.119 19 N CA -0.414 52.638 53.050 0.004 0.000 0.983 19 N CB 0.802 39.315 38.487 0.043 0.000 1.139 19 N HN 0.581 nan 8.380 nan 0.000 0.465 20 I N -1.581 118.984 120.570 -0.009 0.000 2.730 20 I HA 0.478 4.654 4.170 0.011 0.000 0.298 20 I C -0.662 175.461 176.117 0.009 0.000 1.089 20 I CA -0.948 60.358 61.300 0.010 0.000 1.041 20 I CB 1.583 39.515 38.000 -0.113 0.000 1.235 20 I HN 0.217 nan 8.210 nan 0.000 0.423 21 N N 3.143 121.865 118.700 0.037 0.000 2.430 21 N HA 0.465 5.211 4.740 0.011 0.000 0.265 21 N C -0.040 175.531 175.510 0.103 0.000 1.100 21 N CA 0.029 53.103 53.050 0.041 0.000 0.961 21 N CB 1.121 39.594 38.487 -0.023 0.000 1.075 21 N HN 0.814 nan 8.380 nan 0.000 0.478 22 T N -1.418 113.197 114.554 0.101 0.000 2.858 22 T HA 0.600 4.956 4.350 0.011 0.000 0.285 22 T C -0.331 174.484 174.700 0.191 0.000 1.052 22 T CA -0.820 61.369 62.100 0.148 0.000 1.009 22 T CB 1.663 70.672 68.868 0.236 0.000 1.241 22 T HN 0.159 nan 8.240 nan 0.000 0.542 23 T N 1.391 116.095 114.554 0.250 0.000 2.848 23 T HA 0.470 4.827 4.350 0.011 0.000 0.285 23 T C -1.876 173.013 174.700 0.315 0.000 0.995 23 T CA -0.464 61.775 62.100 0.232 0.000 0.970 23 T CB 0.859 69.806 68.868 0.132 0.000 0.976 23 T HN 0.632 nan 8.240 nan 0.000 0.441 24 Y N 2.404 122.767 120.300 0.105 0.000 2.328 24 Y HA 0.607 5.163 4.550 0.010 0.000 0.337 24 Y C -0.087 175.804 175.900 -0.016 0.000 1.008 24 Y CA -0.560 57.491 58.100 -0.083 0.000 1.129 24 Y CB 1.221 39.533 38.460 -0.247 0.000 1.185 24 Y HN 0.573 nan 8.280 nan 0.000 0.476 25 S N 4.845 120.159 115.700 -0.643 0.000 2.387 25 S HA 0.373 4.850 4.470 0.011 0.000 0.211 25 S C 0.076 174.356 174.600 -0.534 0.000 1.055 25 S CA 0.295 58.157 58.200 -0.564 0.000 1.133 25 S CB -0.087 63.021 63.200 -0.154 0.000 1.235 25 S HN 1.040 nan 8.310 nan 0.000 0.425 26 T N 2.363 116.345 114.554 -0.953 0.000 12.892 26 T HA -0.268 4.088 4.350 0.011 0.000 0.418 26 T C 0.034 174.371 174.700 -0.605 0.000 1.450 26 T CA 2.148 63.905 62.100 -0.572 0.000 2.382 26 T CB -1.566 67.158 68.868 -0.239 0.000 2.816 26 T HN 0.675 nan 8.240 nan 0.000 0.702 27 Y N -0.309 119.757 120.300 -0.391 0.000 2.568 27 Y HA 0.605 5.161 4.550 0.010 0.000 0.327 27 Y C -0.042 175.612 175.900 -0.410 0.000 1.163 27 Y CA -1.150 56.734 58.100 -0.361 0.000 1.219 27 Y CB 0.786 38.918 38.460 -0.546 0.000 1.308 27 Y HN 0.223 nan 8.280 nan 0.000 0.503 28 Y N 0.971 121.352 120.300 0.135 0.000 2.367 28 Y HA 0.310 4.866 4.550 0.010 0.000 0.342 28 Y C -0.972 174.985 175.900 0.096 0.000 0.979 28 Y CA -0.648 57.584 58.100 0.220 0.000 1.161 28 Y CB 0.069 38.699 38.460 0.283 0.000 1.155 28 Y HN 0.379 nan 8.280 nan 0.000 0.503 29 Y N 2.353 122.842 120.300 0.316 0.000 2.387 29 Y HA 0.365 4.921 4.550 0.010 0.000 0.330 29 Y C 0.094 176.055 175.900 0.102 0.000 1.133 29 Y CA -1.148 57.079 58.100 0.211 0.000 1.152 29 Y CB 1.086 39.606 38.460 0.099 0.000 1.215 29 Y HN 0.404 nan 8.280 nan 0.000 0.466 30 L N 3.627 124.922 121.223 0.122 0.000 2.382 30 L HA 0.132 4.478 4.340 0.011 0.000 0.259 30 L C -0.223 176.518 176.870 -0.214 0.000 1.291 30 L CA 0.399 55.000 54.840 -0.400 0.000 1.176 30 L CB -0.445 41.178 42.059 -0.725 0.000 1.373 30 L HN 0.564 nan 8.230 nan 0.000 0.426 31 Q N 2.001 121.765 119.800 -0.059 0.000 2.337 31 Q HA 0.164 4.511 4.340 0.011 0.000 0.260 31 Q C -1.300 174.631 176.000 -0.115 0.000 0.982 31 Q CA -0.714 54.977 55.803 -0.187 0.000 0.734 31 Q CB 1.908 30.513 28.738 -0.223 0.000 1.272 31 Q HN 0.308 nan 8.270 nan 0.000 0.461 32 D N 3.073 123.379 120.400 -0.157 0.000 2.380 32 D HA 0.154 4.800 4.640 0.011 0.000 0.230 32 D C -0.056 176.093 176.300 -0.251 0.000 1.154 32 D CA -0.192 53.707 54.000 -0.168 0.000 0.859 32 D CB 0.857 41.487 40.800 -0.284 0.000 1.045 32 D HN 0.528 nan 8.370 nan 0.000 0.495 33 N N 1.983 120.584 118.700 -0.165 0.000 2.398 33 N HA -0.063 4.683 4.740 0.011 0.000 0.188 33 N C 1.250 176.687 175.510 -0.122 0.000 1.122 33 N CA 0.332 53.298 53.050 -0.140 0.000 0.866 33 N CB 0.436 38.879 38.487 -0.072 0.000 0.970 33 N HN 0.545 nan 8.380 nan 0.000 0.462 34 T N -2.316 112.153 114.554 -0.141 0.000 3.107 34 T HA 0.200 4.557 4.350 0.011 0.000 0.249 34 T C 0.724 175.316 174.700 -0.180 0.000 1.096 34 T CA 0.014 62.042 62.100 -0.120 0.000 1.012 34 T CB 0.296 69.110 68.868 -0.091 0.000 0.977 34 T HN -0.032 nan 8.240 nan 0.000 0.527 35 R N 0.783 121.096 120.500 -0.310 0.000 2.451 35 R HA 0.560 4.906 4.340 0.011 0.000 0.307 35 R C 1.134 177.106 176.300 -0.547 0.000 0.965 35 R CA -0.154 55.585 56.100 -0.601 0.000 0.865 35 R CB 1.432 31.145 30.300 -0.978 0.000 1.174 35 R HN 0.321 nan 8.270 nan 0.000 0.455 36 G N 2.903 111.532 108.800 -0.285 0.000 2.652 36 G HA2 -0.400 3.566 3.960 0.011 0.000 0.318 36 G HA3 -0.400 3.566 3.960 0.011 0.000 0.318 36 G C 0.301 175.166 174.900 -0.058 0.000 1.295 36 G CA 0.299 45.356 45.100 -0.071 0.000 0.999 36 G HN 0.653 nan 8.290 nan 0.000 0.548 37 N N 3.212 121.907 118.700 -0.007 0.000 2.322 37 N HA 0.406 5.153 4.740 0.011 0.000 0.216 37 N C 0.855 176.453 175.510 0.147 0.000 1.144 37 N CA 1.384 54.469 53.050 0.058 0.000 0.830 37 N CB 0.256 38.785 38.487 0.069 0.000 1.034 37 N HN 1.761 nan 8.380 nan 0.000 0.484 38 G N 0.709 109.510 108.800 0.002 0.000 2.576 38 G HA2 -0.103 3.863 3.960 0.011 0.000 0.686 38 G HA3 -0.103 3.863 3.960 0.011 0.000 0.686 38 G C -1.148 173.697 174.900 -0.091 0.000 1.242 38 G CA -0.923 44.094 45.100 -0.139 0.000 0.819 38 G HN 0.111 nan 8.290 nan 0.000 0.655 39 I N 0.829 121.205 120.570 -0.324 0.000 2.389 39 I HA 0.576 4.752 4.170 0.011 0.000 0.288 39 I C -0.665 175.356 176.117 -0.160 0.000 0.999 39 I CA -0.669 60.562 61.300 -0.114 0.000 1.129 39 I CB 1.452 39.305 38.000 -0.244 0.000 1.288 39 I HN 0.314 nan 8.210 nan 0.000 0.444 40 F N 3.293 123.356 119.950 0.190 0.000 2.493 40 F HA 0.489 5.022 4.527 0.011 0.000 0.329 40 F C 0.254 176.170 175.800 0.194 0.000 1.126 40 F CA -0.660 57.437 58.000 0.161 0.000 0.937 40 F CB 2.153 41.239 39.000 0.144 0.000 1.146 40 F HN 0.215 nan 8.300 nan 0.000 0.442 41 T N 2.805 117.473 114.554 0.191 0.000 2.807 41 T HA 0.572 4.929 4.350 0.011 0.000 0.279 41 T C -1.238 173.526 174.700 0.106 0.000 0.993 41 T CA -0.635 61.591 62.100 0.210 0.000 0.970 41 T CB 0.797 69.725 68.868 0.099 0.000 0.950 41 T HN 0.248 nan 8.240 nan 0.000 0.441 42 Y N 0.719 121.199 120.300 0.299 0.000 2.509 42 Y HA 0.492 5.048 4.550 0.010 0.000 0.341 42 Y C 0.146 176.290 175.900 0.406 0.000 1.038 42 Y CA -1.381 56.910 58.100 0.319 0.000 1.089 42 Y CB 1.233 39.811 38.460 0.197 0.000 1.241 42 Y HN 0.468 nan 8.280 nan 0.000 0.468 43 D N 0.968 121.667 120.400 0.498 0.000 2.359 43 D HA 0.417 5.063 4.640 0.011 0.000 0.230 43 D C 0.201 176.646 176.300 0.242 0.000 1.118 43 D CA -0.101 54.116 54.000 0.362 0.000 0.844 43 D CB 1.602 42.376 40.800 -0.043 0.000 1.059 43 D HN 0.690 nan 8.370 nan 0.000 0.493 44 A N 3.964 126.936 122.820 0.253 0.000 2.251 44 A HA 0.049 4.376 4.320 0.011 0.000 0.209 44 A C 0.938 178.584 177.584 0.103 0.000 1.187 44 A CA 0.094 52.237 52.037 0.177 0.000 0.823 44 A CB -0.335 18.803 19.000 0.230 0.000 0.846 44 A HN 0.751 nan 8.150 nan 0.000 0.486 45 K N -2.357 118.075 120.400 0.053 0.000 3.069 45 K HA -0.293 4.033 4.320 0.011 0.000 0.267 45 K C -0.417 176.132 176.600 -0.084 0.000 1.082 45 K CA 0.740 56.959 56.287 -0.114 0.000 0.782 45 K CB -2.188 30.271 32.500 -0.069 0.000 1.230 45 K HN 0.589 nan 8.250 nan 0.000 0.488 46 Y N -3.334 117.049 120.300 0.138 0.000 4.929 46 Y HA -0.342 4.215 4.550 0.010 0.000 0.253 46 Y C 0.755 176.638 175.900 -0.028 0.000 0.946 46 Y CA 1.442 59.586 58.100 0.074 0.000 1.905 46 Y CB -1.900 36.602 38.460 0.070 0.000 1.400 46 Y HN 0.337 nan 8.280 nan 0.000 0.531 47 R N -0.366 120.174 120.500 0.066 0.000 2.719 47 R HA 0.670 5.016 4.340 0.011 0.000 0.233 47 R C 1.251 177.441 176.300 -0.183 0.000 1.257 47 R CA 0.178 56.254 56.100 -0.040 0.000 1.109 47 R CB 0.492 30.793 30.300 0.002 0.000 1.447 47 R HN 0.183 nan 8.270 nan 0.000 0.537 48 T N -3.145 111.302 114.554 -0.178 0.000 3.132 48 T HA 0.054 4.411 4.350 0.011 0.000 0.274 48 T C 0.377 175.123 174.700 0.078 0.000 1.011 48 T CA -0.532 61.448 62.100 -0.201 0.000 0.899 48 T CB -0.137 68.578 68.868 -0.255 0.000 1.089 48 T HN 0.648 nan 8.240 nan 0.000 0.543 49 T N 1.409 115.989 114.554 0.043 0.000 2.856 49 T HA 0.703 5.059 4.350 0.011 0.000 0.292 49 T C -0.275 174.458 174.700 0.055 0.000 0.980 49 T CA -0.770 61.358 62.100 0.047 0.000 1.091 49 T CB 1.113 69.992 68.868 0.018 0.000 0.936 49 T HN 0.288 nan 8.240 nan 0.000 0.503 50 L N 4.023 125.256 121.223 0.016 0.000 2.370 50 L HA 0.454 4.801 4.340 0.011 0.000 0.266 50 L C -1.095 175.700 176.870 -0.125 0.000 1.002 50 L CA -2.275 52.538 54.840 -0.046 0.000 0.818 50 L CB 2.586 44.598 42.059 -0.079 0.000 1.325 50 L HN 0.554 nan 8.230 nan 0.000 0.418 51 P HA 0.137 nan 4.420 nan 0.000 0.240 51 P C 0.605 177.841 177.300 -0.106 0.000 1.190 51 P CA 0.757 63.660 63.100 -0.328 0.000 0.781 51 P CB 0.822 31.979 31.700 -0.906 0.000 0.931 52 G N 0.827 109.620 108.800 -0.011 0.000 2.484 52 G HA2 -0.128 3.839 3.960 0.011 0.000 0.225 52 G HA3 -0.128 3.839 3.960 0.011 0.000 0.225 52 G C -0.513 174.510 174.900 0.206 0.000 1.250 52 G CA -0.088 45.072 45.100 0.099 0.000 0.926 52 G HN 0.618 nan 8.290 nan 0.000 0.581 53 S N -0.513 115.333 115.700 0.244 0.000 2.501 53 S HA 0.682 5.158 4.470 0.011 0.000 0.301 53 S C -0.125 174.649 174.600 0.289 0.000 1.096 53 S CA -0.238 58.110 58.200 0.246 0.000 1.063 53 S CB 2.054 65.300 63.200 0.076 0.000 1.042 53 S HN 1.801 nan 8.310 nan 0.000 0.494 54 L N 3.931 125.260 121.223 0.177 0.000 2.540 54 L HA 0.142 4.489 4.340 0.011 0.000 0.276 54 L C 0.127 177.088 176.870 0.152 0.000 1.212 54 L CA -0.005 54.763 54.840 -0.120 0.000 0.893 54 L CB -0.090 41.910 42.059 -0.097 0.000 1.138 54 L HN 0.861 nan 8.230 nan 0.000 0.491 55 W N 7.017 128.301 121.300 -0.026 0.000 2.381 55 W HA 0.413 5.080 4.660 0.011 0.000 0.321 55 W C -0.551 175.984 176.519 0.028 0.000 1.407 55 W CA -0.246 57.119 57.345 0.033 0.000 1.274 55 W CB 0.549 30.013 29.460 0.006 0.000 1.310 55 W HN 0.732 nan 8.180 nan 0.000 0.551 56 A N 5.767 128.481 122.820 -0.176 0.000 2.365 56 A HA 0.473 4.799 4.320 0.011 0.000 0.318 56 A C -1.169 176.289 177.584 -0.211 0.000 1.091 56 A CA -0.566 51.219 52.037 -0.421 0.000 0.763 56 A CB 1.656 20.128 19.000 -0.880 0.000 1.248 56 A HN 0.604 nan 8.150 nan 0.000 0.442 57 D N 1.525 121.935 120.400 0.017 0.000 2.934 57 D HA 0.491 5.137 4.640 0.011 0.000 0.230 57 D C 0.594 177.051 176.300 0.261 0.000 1.204 57 D CA 0.132 54.183 54.000 0.084 0.000 0.873 57 D CB 2.387 43.123 40.800 -0.107 0.000 1.645 57 D HN 0.445 nan 8.370 nan 0.000 0.502 58 A N 2.851 125.802 122.820 0.218 0.000 2.016 58 A HA -0.068 4.258 4.320 0.011 0.000 0.217 58 A C 1.072 178.806 177.584 0.251 0.000 1.162 58 A CA 1.573 53.755 52.037 0.242 0.000 0.662 58 A CB 0.011 19.090 19.000 0.131 0.000 0.812 58 A HN 0.632 nan 8.150 nan 0.000 0.450 59 D N -4.209 116.233 120.400 0.069 0.000 2.520 59 D HA 0.070 4.716 4.640 0.011 0.000 0.223 59 D C 0.343 176.396 176.300 -0.411 0.000 1.186 59 D CA 0.207 54.170 54.000 -0.063 0.000 0.821 59 D CB -0.605 40.162 40.800 -0.055 0.000 1.072 59 D HN 0.094 nan 8.370 nan 0.000 0.518 60 N N 0.091 118.455 118.700 -0.560 0.000 2.850 60 N HA -0.185 4.561 4.740 0.011 0.000 0.249 60 N C -1.140 174.173 175.510 -0.329 0.000 1.060 60 N CA 0.792 53.487 53.050 -0.591 0.000 0.825 60 N CB -1.099 36.741 38.487 -1.079 0.000 1.132 60 N HN 0.541 nan 8.380 nan 0.000 0.564 61 Q N -0.542 118.980 119.800 -0.463 0.000 2.331 61 Q HA 0.440 4.787 4.340 0.011 0.000 0.267 61 Q C -0.675 175.020 176.000 -0.508 0.000 1.006 61 Q CA -0.397 55.255 55.803 -0.252 0.000 0.818 61 Q CB 0.805 29.580 28.738 0.061 0.000 1.276 61 Q HN 0.227 nan 8.270 nan 0.000 0.450 62 F N 1.977 121.639 119.950 -0.480 0.000 2.530 62 F HA 0.312 4.846 4.527 0.011 0.000 0.318 62 F C -0.156 175.369 175.800 -0.458 0.000 1.356 62 F CA -0.270 57.519 58.000 -0.351 0.000 1.135 62 F CB 0.365 39.152 39.000 -0.355 0.000 1.315 62 F HN 0.542 nan 8.300 nan 0.000 0.549 63 F N 0.360 120.369 119.950 0.098 0.000 2.678 63 F HA 0.443 4.976 4.527 0.010 0.000 0.305 63 F C 1.382 177.232 175.800 0.084 0.000 1.090 63 F CA -0.510 57.534 58.000 0.072 0.000 1.272 63 F CB -0.215 38.806 39.000 0.035 0.000 1.060 63 F HN 0.135 nan 8.300 nan 0.000 0.576 64 A N -0.230 122.731 122.820 0.234 0.000 2.351 64 A HA 0.338 4.664 4.320 0.011 0.000 0.257 64 A C 1.568 179.290 177.584 0.230 0.000 1.087 64 A CA 0.089 52.260 52.037 0.223 0.000 0.798 64 A CB 0.295 19.431 19.000 0.227 0.000 1.033 64 A HN 0.197 nan 8.150 nan 0.000 0.488 65 S N -0.312 115.520 115.700 0.219 0.000 2.387 65 S HA -0.206 4.271 4.470 0.011 0.000 0.230 65 S C 1.647 176.425 174.600 0.297 0.000 1.035 65 S CA 2.118 60.450 58.200 0.219 0.000 1.014 65 S CB -0.570 62.750 63.200 0.200 0.000 0.836 65 S HN 0.755 nan 8.310 nan 0.000 0.466 66 Y N 2.235 122.678 120.300 0.239 0.000 2.352 66 Y HA -0.128 4.429 4.550 0.011 0.000 0.292 66 Y C 1.615 177.820 175.900 0.509 0.000 1.136 66 Y CA 1.205 59.516 58.100 0.352 0.000 1.227 66 Y CB -0.154 38.431 38.460 0.208 0.000 0.991 66 Y HN 0.188 nan 8.280 nan 0.000 0.545 67 D N -0.337 120.314 120.400 0.418 0.000 2.234 67 D HA -0.067 4.579 4.640 0.011 0.000 0.205 67 D C 2.265 178.513 176.300 -0.087 0.000 0.962 67 D CA 1.048 55.191 54.000 0.239 0.000 0.855 67 D CB -0.420 40.540 40.800 0.267 0.000 0.951 67 D HN 0.435 nan 8.370 nan 0.000 0.500 68 A N 1.700 124.512 122.820 -0.013 0.000 1.908 68 A HA -0.135 4.191 4.320 0.011 0.000 0.218 68 A C -0.222 177.237 177.584 -0.209 0.000 1.181 68 A CA 1.340 53.317 52.037 -0.100 0.000 0.627 68 A CB -1.447 17.544 19.000 -0.015 0.000 0.818 68 A HN 0.201 nan 8.150 nan 0.000 0.445 69 P HA -0.031 nan 4.420 nan 0.000 0.219 69 P C 1.619 178.666 177.300 -0.421 0.000 1.150 69 P CA 1.617 64.524 63.100 -0.322 0.000 0.814 69 P CB -0.056 31.398 31.700 -0.410 0.000 0.787 70 A N -0.486 121.982 122.820 -0.586 0.000 1.898 70 A HA -0.125 4.201 4.320 0.011 0.000 0.216 70 A C 2.305 179.529 177.584 -0.600 0.000 1.181 70 A CA 1.537 53.124 52.037 -0.750 0.000 0.620 70 A CB -1.683 16.315 19.000 -1.670 0.000 0.819 70 A HN -0.004 nan 8.150 nan 0.000 0.442 71 V N 0.744 120.318 119.914 -0.567 0.000 2.282 71 V HA -0.283 3.844 4.120 0.011 0.000 0.249 71 V C 2.195 178.066 176.094 -0.371 0.000 1.057 71 V CA 2.494 64.508 62.300 -0.477 0.000 1.032 71 V CB -0.749 30.828 31.823 -0.410 0.000 0.645 71 V HN 0.504 nan 8.190 nan 0.000 0.447 72 D N -0.160 120.013 120.400 -0.379 0.000 2.149 72 D HA -0.026 4.620 4.640 0.011 0.000 0.201 72 D C 2.229 178.343 176.300 -0.310 0.000 0.972 72 D CA 1.426 55.156 54.000 -0.450 0.000 0.835 72 D CB -0.320 40.301 40.800 -0.298 0.000 0.966 72 D HN 0.411 nan 8.370 nan 0.000 0.476 73 A N 0.333 122.986 122.820 -0.278 0.000 1.908 73 A HA -0.256 4.070 4.320 0.011 0.000 0.218 73 A C 2.058 179.620 177.584 -0.038 0.000 1.181 73 A CA 1.930 53.832 52.037 -0.226 0.000 0.627 73 A CB -0.836 18.005 19.000 -0.265 0.000 0.818 73 A HN 0.280 nan 8.150 nan 0.000 0.445 74 H N -2.541 116.416 119.070 -0.188 0.000 2.299 74 H HA -0.129 4.434 4.556 0.011 0.000 0.302 74 H C 1.869 177.128 175.328 -0.114 0.000 1.078 74 H CA 2.123 58.082 56.048 -0.148 0.000 1.323 74 H CB -0.424 29.186 29.762 -0.253 0.000 1.381 74 H HN 0.554 nan 8.280 nan 0.000 0.498 75 Y N -0.427 119.729 120.300 -0.241 0.000 2.145 75 Y HA -0.276 4.280 4.550 0.010 0.000 0.286 75 Y C 1.630 177.430 175.900 -0.167 0.000 1.145 75 Y CA 1.691 59.617 58.100 -0.290 0.000 1.148 75 Y CB -0.399 37.802 38.460 -0.433 0.000 0.981 75 Y HN 0.236 nan 8.280 nan 0.000 0.507 76 Y N -0.503 119.854 120.300 0.096 0.000 2.373 76 Y HA 0.007 4.564 4.550 0.010 0.000 0.293 76 Y C 2.510 178.421 175.900 0.018 0.000 1.129 76 Y CA 0.367 58.501 58.100 0.058 0.000 1.226 76 Y CB -1.266 37.236 38.460 0.071 0.000 1.000 76 Y HN 0.241 nan 8.280 nan 0.000 0.549 77 A N 0.099 122.999 122.820 0.134 0.000 1.933 77 A HA -0.096 4.230 4.320 0.011 0.000 0.218 77 A C 2.638 180.263 177.584 0.068 0.000 1.175 77 A CA 1.742 53.852 52.037 0.123 0.000 0.628 77 A CB -1.325 17.737 19.000 0.103 0.000 0.814 77 A HN 0.438 nan 8.150 nan 0.000 0.444 78 G N -0.606 108.139 108.800 -0.091 0.000 2.402 78 G HA2 -0.073 3.893 3.960 0.011 0.000 0.216 78 G HA3 -0.073 3.893 3.960 0.011 0.000 0.216 78 G C 1.474 176.374 174.900 0.000 0.000 1.162 78 G CA 1.139 46.169 45.100 -0.116 0.000 0.777 78 G HN 0.312 nan 8.290 nan 0.000 0.539 79 V N 1.128 121.021 119.914 -0.035 0.000 2.407 79 V HA -0.186 3.941 4.120 0.011 0.000 0.248 79 V C 3.122 179.339 176.094 0.204 0.000 1.055 79 V CA 2.319 64.680 62.300 0.102 0.000 1.049 79 V CB -0.876 31.043 31.823 0.159 0.000 0.662 79 V HN 0.380 nan 8.190 nan 0.000 0.455 80 T N -1.090 113.584 114.554 0.200 0.000 2.812 80 T HA -0.192 4.164 4.350 0.011 0.000 0.264 80 T C 1.717 176.600 174.700 0.305 0.000 1.042 80 T CA 1.757 63.998 62.100 0.233 0.000 1.140 80 T CB -0.369 68.650 68.868 0.252 0.000 0.870 80 T HN 0.573 nan 8.240 nan 0.000 0.445 81 Y N 2.517 122.912 120.300 0.158 0.000 2.081 81 Y HA -0.253 4.304 4.550 0.012 0.000 0.280 81 Y C 2.039 177.992 175.900 0.087 0.000 1.163 81 Y CA 1.790 59.963 58.100 0.121 0.000 1.135 81 Y CB -0.377 38.107 38.460 0.041 0.000 0.970 81 Y HN 0.125 nan 8.280 nan 0.000 0.498 82 D N -0.975 119.554 120.400 0.215 0.000 2.144 82 D HA -0.229 4.417 4.640 0.011 0.000 0.199 82 D C 1.897 178.135 176.300 -0.103 0.000 0.984 82 D CA 1.627 55.695 54.000 0.114 0.000 0.834 82 D CB -0.851 40.094 40.800 0.241 0.000 0.955 82 D HN 0.541 nan 8.370 nan 0.000 0.465 83 Y N 0.414 120.507 120.300 -0.346 0.000 2.097 83 Y HA -0.328 4.228 4.550 0.010 0.000 0.282 83 Y C 2.081 177.637 175.900 -0.572 0.000 1.152 83 Y CA 1.634 59.222 58.100 -0.853 0.000 1.136 83 Y CB -0.671 37.307 38.460 -0.803 0.000 0.975 83 Y HN -0.048 nan 8.280 nan 0.000 0.498 84 Y N 0.657 120.739 120.300 -0.362 0.000 2.242 84 Y HA -0.177 4.380 4.550 0.012 0.000 0.291 84 Y C 2.663 178.264 175.900 -0.498 0.000 1.137 84 Y CA 2.005 59.839 58.100 -0.442 0.000 1.181 84 Y CB -0.459 37.848 38.460 -0.255 0.000 0.989 84 Y HN 0.164 nan 8.280 nan 0.000 0.527 85 K N -0.019 120.167 120.400 -0.356 0.000 2.007 85 K HA -0.144 4.183 4.320 0.011 0.000 0.206 85 K C 1.697 178.122 176.600 -0.292 0.000 1.047 85 K CA 1.552 57.632 56.287 -0.345 0.000 0.937 85 K CB -0.063 32.184 32.500 -0.422 0.000 0.718 85 K HN 0.166 nan 8.250 nan 0.000 0.438 86 N N 0.231 118.756 118.700 -0.292 0.000 2.216 86 N HA -0.097 4.649 4.740 0.011 0.000 0.183 86 N C 1.687 176.987 175.510 -0.350 0.000 1.017 86 N CA 1.037 53.953 53.050 -0.224 0.000 0.861 86 N CB 0.062 38.499 38.487 -0.082 0.000 0.986 86 N HN 0.042 nan 8.380 nan 0.000 0.428 87 V N -0.055 119.475 119.914 -0.640 0.000 2.825 87 V HA -0.004 4.122 4.120 0.011 0.000 0.246 87 V C 1.036 176.548 176.094 -0.970 0.000 1.068 87 V CA 1.018 62.801 62.300 -0.861 0.000 1.088 87 V CB -0.159 30.856 31.823 -1.348 0.000 0.733 87 V HN 0.352 nan 8.190 nan 0.000 0.468 88 H N -0.989 117.717 119.070 -0.606 0.000 3.058 88 H HA 0.263 4.826 4.556 0.012 0.000 0.266 88 H C 0.843 175.911 175.328 -0.433 0.000 1.135 88 H CA 0.090 55.748 56.048 -0.649 0.000 1.174 88 H CB 0.228 29.271 29.762 -1.198 0.000 1.581 88 H HN 0.389 nan 8.280 nan 0.000 0.553 89 N N 1.644 120.195 118.700 -0.248 0.000 2.721 89 N HA -0.224 4.523 4.740 0.011 0.000 0.249 89 N C -0.154 175.279 175.510 -0.128 0.000 1.072 89 N CA 0.350 53.303 53.050 -0.161 0.000 0.710 89 N CB -0.853 37.572 38.487 -0.105 0.000 0.993 89 N HN 0.422 nan 8.380 nan 0.000 0.547 90 R N 0.585 120.989 120.500 -0.160 0.000 2.338 90 R HA 0.440 4.786 4.340 0.011 0.000 0.317 90 R C -0.415 175.758 176.300 -0.212 0.000 0.968 90 R CA -0.678 55.349 56.100 -0.122 0.000 0.849 90 R CB 0.609 30.874 30.300 -0.058 0.000 1.128 90 R HN 0.217 nan 8.270 nan 0.000 0.448 91 L N 4.471 125.583 121.223 -0.185 0.000 2.270 91 L HA 0.247 4.593 4.340 0.011 0.000 0.286 91 L C 0.479 177.236 176.870 -0.188 0.000 1.059 91 L CA -0.120 54.598 54.840 -0.204 0.000 0.839 91 L CB 0.926 42.935 42.059 -0.084 0.000 1.221 91 L HN 0.971 nan 8.230 nan 0.000 0.431 92 S N 1.802 117.365 115.700 -0.227 0.000 3.460 92 S HA -0.297 4.179 4.470 0.011 0.000 0.637 92 S C 0.889 175.307 174.600 -0.304 0.000 2.505 92 S CA 1.225 59.343 58.200 -0.136 0.000 2.686 92 S CB -0.394 62.735 63.200 -0.119 0.000 0.330 92 S HN 0.716 nan 8.310 nan 0.000 1.795 93 Y N 0.792 120.932 120.300 -0.266 0.000 2.373 93 Y HA 0.178 4.735 4.550 0.010 0.000 0.293 93 Y C 1.856 177.466 175.900 -0.485 0.000 1.129 93 Y CA 1.157 59.006 58.100 -0.418 0.000 1.226 93 Y CB -0.545 37.652 38.460 -0.438 0.000 1.000 93 Y HN 0.601 nan 8.280 nan 0.000 0.549 94 D N -0.562 119.375 120.400 -0.771 0.000 2.349 94 D HA 0.151 4.797 4.640 0.011 0.000 0.214 94 D C 1.838 177.957 176.300 -0.302 0.000 1.063 94 D CA 0.516 54.115 54.000 -0.669 0.000 0.847 94 D CB -0.041 40.240 40.800 -0.866 0.000 0.933 94 D HN 0.509 nan 8.370 nan 0.000 0.513 95 G N 1.040 109.680 108.800 -0.268 0.000 2.179 95 G HA2 -0.351 3.615 3.960 0.011 0.000 0.260 95 G HA3 -0.351 3.615 3.960 0.011 0.000 0.260 95 G C 0.622 175.443 174.900 -0.131 0.000 0.977 95 G CA 0.358 45.366 45.100 -0.154 0.000 0.641 95 G HN 0.533 nan 8.290 nan 0.000 0.533 96 N N 0.510 119.108 118.700 -0.169 0.000 2.365 96 N HA 0.187 4.933 4.740 0.011 0.000 0.257 96 N C 0.517 175.961 175.510 -0.111 0.000 1.287 96 N CA 0.331 53.314 53.050 -0.112 0.000 0.882 96 N CB -0.578 37.854 38.487 -0.092 0.000 1.250 96 N HN 0.436 nan 8.380 nan 0.000 0.507 97 N N -0.405 118.226 118.700 -0.114 0.000 2.754 97 N HA -0.209 4.537 4.740 0.011 0.000 0.248 97 N C -0.586 174.858 175.510 -0.109 0.000 1.093 97 N CA 0.347 53.373 53.050 -0.040 0.000 0.699 97 N CB -0.819 37.684 38.487 0.027 0.000 1.016 97 N HN 0.413 nan 8.380 nan 0.000 0.552 98 A N 0.362 123.007 122.820 -0.292 0.000 2.561 98 A HA 0.457 4.783 4.320 0.011 0.000 0.234 98 A C 1.048 178.558 177.584 -0.123 0.000 1.055 98 A CA 0.528 52.388 52.037 -0.295 0.000 0.756 98 A CB 0.263 18.868 19.000 -0.658 0.000 0.986 98 A HN 0.555 nan 8.150 nan 0.000 0.505 99 A N 2.001 124.854 122.820 0.056 0.000 2.540 99 A HA 0.436 4.762 4.320 0.011 0.000 0.239 99 A C 0.105 177.906 177.584 0.361 0.000 1.061 99 A CA 0.184 52.367 52.037 0.243 0.000 0.758 99 A CB -0.314 18.819 19.000 0.222 0.000 0.991 99 A HN 0.718 nan 8.150 nan 0.000 0.502 100 I N 2.849 123.677 120.570 0.429 0.000 2.321 100 I HA 0.330 4.507 4.170 0.011 0.000 0.291 100 I C 0.444 176.851 176.117 0.484 0.000 0.998 100 I CA -0.039 61.560 61.300 0.498 0.000 1.227 100 I CB 1.217 39.453 38.000 0.394 0.000 1.368 100 I HN 0.676 nan 8.210 nan 0.000 0.466 101 R N 4.129 124.885 120.500 0.427 0.000 2.562 101 R HA 0.692 5.039 4.340 0.011 0.000 0.298 101 R C -1.019 175.469 176.300 0.313 0.000 0.961 101 R CA -0.568 55.778 56.100 0.410 0.000 0.881 101 R CB 2.188 32.629 30.300 0.236 0.000 1.159 101 R HN 0.533 nan 8.270 nan 0.000 0.450 102 S N 0.495 116.430 115.700 0.392 0.000 2.536 102 S HA 0.478 4.955 4.470 0.011 0.000 0.287 102 S C -0.965 173.845 174.600 0.349 0.000 1.101 102 S CA -0.817 57.575 58.200 0.321 0.000 0.950 102 S CB 2.201 65.644 63.200 0.405 0.000 1.056 102 S HN 0.446 nan 8.310 nan 0.000 0.481 103 S N 1.670 117.490 115.700 0.199 0.000 2.473 103 S HA 0.735 5.211 4.470 0.011 0.000 0.307 103 S C 0.006 174.749 174.600 0.240 0.000 1.094 103 S CA -0.741 57.594 58.200 0.226 0.000 1.070 103 S CB 1.359 64.610 63.200 0.084 0.000 1.019 103 S HN 0.692 nan 8.310 nan 0.000 0.480 104 V N 0.241 120.306 119.914 0.251 0.000 3.204 104 V HA 0.661 4.787 4.120 0.011 0.000 0.316 104 V C 0.089 176.288 176.094 0.174 0.000 1.160 104 V CA -0.770 61.615 62.300 0.143 0.000 1.044 104 V CB 0.640 32.403 31.823 -0.099 0.000 1.136 104 V HN 0.986 nan 8.190 nan 0.000 0.455 105 H N -1.603 117.575 119.070 0.180 0.000 2.791 105 H HA -0.216 4.346 4.556 0.011 0.000 0.302 105 H C -0.470 174.996 175.328 0.230 0.000 1.198 105 H CA 1.210 57.357 56.048 0.166 0.000 1.145 105 H CB -1.691 28.032 29.762 -0.065 0.000 1.385 105 H HN 0.903 nan 8.280 nan 0.000 0.409 106 Y N 1.174 121.579 120.300 0.175 0.000 2.436 106 Y HA 0.311 4.868 4.550 0.011 0.000 0.336 106 Y C 1.135 177.071 175.900 0.061 0.000 1.049 106 Y CA 1.234 59.369 58.100 0.058 0.000 1.294 106 Y CB 0.585 38.989 38.460 -0.093 0.000 1.179 106 Y HN 0.510 nan 8.280 nan 0.000 0.520 107 S N 3.384 118.832 115.700 -0.420 0.000 3.443 107 S HA -0.253 4.224 4.470 0.011 0.000 0.635 107 S C -0.961 173.686 174.600 0.077 0.000 2.555 107 S CA 0.698 58.715 58.200 -0.304 0.000 2.778 107 S CB -0.616 62.257 63.200 -0.545 0.000 0.331 107 S HN 0.870 nan 8.310 nan 0.000 1.765 108 Q N 0.211 120.065 119.800 0.090 0.000 2.330 108 Q HA 0.511 4.858 4.340 0.011 0.000 0.269 108 Q C 0.608 176.698 176.000 0.150 0.000 1.022 108 Q CA -0.043 55.811 55.803 0.085 0.000 0.796 108 Q CB 1.568 30.302 28.738 -0.007 0.000 1.271 108 Q HN 1.715 nan 8.270 nan 0.000 0.450 109 G N 2.009 110.900 108.800 0.151 0.000 2.305 109 G HA2 -0.336 3.630 3.960 0.011 0.000 0.287 109 G HA3 -0.336 3.630 3.960 0.011 0.000 0.287 109 G C -0.603 174.430 174.900 0.221 0.000 1.036 109 G CA 0.345 45.541 45.100 0.160 0.000 0.887 109 G HN 0.634 nan 8.290 nan 0.000 0.505 110 Y N 1.136 121.530 120.300 0.156 0.000 2.452 110 Y HA 0.396 4.953 4.550 0.010 0.000 0.348 110 Y C 0.668 176.669 175.900 0.167 0.000 0.985 110 Y CA -1.018 57.190 58.100 0.180 0.000 1.214 110 Y CB 0.491 39.104 38.460 0.254 0.000 1.136 110 Y HN 0.156 nan 8.280 nan 0.000 0.523 111 N N 5.987 124.597 118.700 -0.149 0.000 3.259 111 N HA 0.064 4.810 4.740 0.011 0.000 0.308 111 N C -0.816 174.532 175.510 -0.271 0.000 1.334 111 N CA 0.157 53.197 53.050 -0.016 0.000 1.202 111 N CB -0.436 38.205 38.487 0.257 0.000 1.485 111 N HN 0.639 nan 8.380 nan 0.000 0.549 112 N N -0.213 118.301 118.700 -0.310 0.000 3.261 112 N HA 0.582 5.328 4.740 0.011 0.000 0.248 112 N C -1.875 173.705 175.510 0.117 0.000 1.498 112 N CA -0.398 52.540 53.050 -0.187 0.000 0.884 112 N CB 1.607 39.996 38.487 -0.163 0.000 1.428 112 N HN 0.106 nan 8.380 nan 0.000 0.517 113 A N 0.183 123.088 122.820 0.141 0.000 2.572 113 A HA 0.836 5.163 4.320 0.011 0.000 0.295 113 A C -1.732 175.976 177.584 0.208 0.000 1.072 113 A CA -0.491 51.591 52.037 0.075 0.000 0.691 113 A CB 0.909 19.877 19.000 -0.054 0.000 1.291 113 A HN 0.672 nan 8.150 nan 0.000 0.404 114 F N -2.007 117.844 119.950 -0.165 0.000 2.773 114 F HA 0.711 5.244 4.527 0.010 0.000 0.314 114 F C -1.418 174.343 175.800 -0.064 0.000 1.160 114 F CA -1.454 56.509 58.000 -0.061 0.000 0.920 114 F CB 1.026 39.978 39.000 -0.080 0.000 1.323 114 F HN 0.794 nan 8.300 nan 0.000 0.457 115 W N 4.736 126.016 121.300 -0.033 0.000 2.329 115 W HA 0.317 4.985 4.660 0.012 0.000 0.312 115 W C -0.493 176.013 176.519 -0.022 0.000 1.054 115 W CA -0.628 56.644 57.345 -0.122 0.000 1.245 115 W CB 1.760 31.180 29.460 -0.067 0.000 1.255 115 W HN 0.830 nan 8.180 nan 0.000 0.436 116 N N 4.114 122.460 118.700 -0.589 0.000 2.268 116 N HA 0.125 4.872 4.740 0.011 0.000 0.204 116 N C 1.056 176.288 175.510 -0.463 0.000 1.124 116 N CA 0.593 53.467 53.050 -0.293 0.000 0.838 116 N CB 0.291 38.663 38.487 -0.191 0.000 0.994 116 N HN 0.775 nan 8.380 nan 0.000 0.489 117 G N -1.217 107.079 108.800 -0.839 0.000 2.238 117 G HA2 -0.249 3.718 3.960 0.011 0.000 0.217 117 G HA3 -0.249 3.718 3.960 0.011 0.000 0.217 117 G C 0.730 175.323 174.900 -0.510 0.000 0.996 117 G CA 0.308 45.168 45.100 -0.401 0.000 0.632 117 G HN 0.428 nan 8.290 nan 0.000 0.503 118 S N -0.471 114.604 115.700 -1.042 0.000 2.648 118 S HA 0.351 4.827 4.470 0.011 0.000 0.270 118 S C 0.245 174.237 174.600 -1.014 0.000 1.082 118 S CA 0.935 58.708 58.200 -0.711 0.000 1.116 118 S CB 0.879 63.861 63.200 -0.363 0.000 1.040 118 S HN 1.195 nan 8.310 nan 0.000 0.572 119 Q N -0.074 118.837 119.800 -1.482 0.000 2.633 119 Q HA 0.616 4.962 4.340 0.011 0.000 0.289 119 Q C -1.539 174.083 176.000 -0.630 0.000 0.940 119 Q CA -0.914 54.405 55.803 -0.807 0.000 0.785 119 Q CB 0.901 29.388 28.738 -0.419 0.000 1.467 119 Q HN 0.070 nan 8.270 nan 0.000 0.401 120 M N 1.257 120.788 119.600 -0.116 0.000 2.274 120 M HA 0.583 5.070 4.480 0.011 0.000 0.344 120 M C -0.955 175.056 176.300 -0.481 0.000 1.161 120 M CA -0.762 54.429 55.300 -0.182 0.000 1.126 120 M CB 1.665 34.295 32.600 0.050 0.000 1.522 120 M HN 0.480 nan 8.290 nan 0.000 0.461 121 V N 2.813 122.180 119.914 -0.910 0.000 2.686 121 V HA 0.453 4.579 4.120 0.011 0.000 0.306 121 V C -1.586 173.943 176.094 -0.942 0.000 1.065 121 V CA -0.801 60.906 62.300 -0.988 0.000 0.894 121 V CB 1.756 32.543 31.823 -1.728 0.000 1.004 121 V HN 0.653 nan 8.190 nan 0.000 0.424 122 Y N 1.906 122.095 120.300 -0.185 0.000 2.338 122 Y HA 0.706 5.262 4.550 0.010 0.000 0.333 122 Y C 0.827 176.805 175.900 0.131 0.000 0.968 122 Y CA -0.441 57.651 58.100 -0.014 0.000 1.123 122 Y CB 2.202 40.654 38.460 -0.014 0.000 1.165 122 Y HN 0.783 nan 8.280 nan 0.000 0.452 123 G N 1.088 110.141 108.800 0.422 0.000 2.599 123 G HA2 0.090 4.057 3.960 0.011 0.000 0.264 123 G HA3 0.090 4.057 3.960 0.011 0.000 0.264 123 G C 0.146 175.233 174.900 0.312 0.000 1.200 123 G CA -0.410 44.990 45.100 0.500 0.000 0.896 123 G HN 0.670 nan 8.290 nan 0.000 0.536 124 D N -0.274 120.318 120.400 0.320 0.000 2.349 124 D HA 0.212 4.858 4.640 0.011 0.000 0.215 124 D C 1.679 178.117 176.300 0.230 0.000 1.016 124 D CA 1.196 55.348 54.000 0.254 0.000 0.870 124 D CB 0.108 41.109 40.800 0.335 0.000 0.917 124 D HN 0.883 nan 8.370 nan 0.000 0.524 125 G N 2.111 111.057 108.800 0.243 0.000 2.888 125 G HA2 -0.249 3.717 3.960 0.011 0.000 0.441 125 G HA3 -0.249 3.717 3.960 0.011 0.000 0.441 125 G C 0.200 175.226 174.900 0.211 0.000 1.461 125 G CA 0.131 45.385 45.100 0.257 0.000 0.897 125 G HN 0.229 nan 8.290 nan 0.000 0.547 126 D N -0.795 119.715 120.400 0.184 0.000 2.349 126 D HA 0.399 5.046 4.640 0.011 0.000 0.214 126 D C 1.822 178.176 176.300 0.090 0.000 1.063 126 D CA 1.069 55.140 54.000 0.119 0.000 0.847 126 D CB -0.113 40.741 40.800 0.090 0.000 0.933 126 D HN 2.185 nan 8.370 nan 0.000 0.513 127 G N -1.220 107.643 108.800 0.106 0.000 2.176 127 G HA2 -0.350 3.617 3.960 0.011 0.000 0.253 127 G HA3 -0.350 3.617 3.960 0.011 0.000 0.253 127 G C 1.020 175.936 174.900 0.027 0.000 0.979 127 G CA 1.071 46.216 45.100 0.075 0.000 0.641 127 G HN 0.821 nan 8.290 nan 0.000 0.530 128 Q N -1.763 118.040 119.800 0.005 0.000 2.619 128 Q HA 0.404 4.751 4.340 0.011 0.000 0.230 128 Q C 2.440 178.352 176.000 -0.146 0.000 0.871 128 Q CA 1.792 57.560 55.803 -0.058 0.000 0.934 128 Q CB -0.456 28.257 28.738 -0.043 0.000 1.183 128 Q HN 0.685 nan 8.270 nan 0.000 0.631 129 T N -0.001 114.473 114.554 -0.132 0.000 2.896 129 T HA 0.299 4.655 4.350 0.011 0.000 0.263 129 T C -0.400 174.035 174.700 -0.441 0.000 1.050 129 T CA 0.901 62.817 62.100 -0.307 0.000 1.140 129 T CB -0.098 68.689 68.868 -0.136 0.000 0.877 129 T HN 0.336 nan 8.240 nan 0.000 0.457 130 F N -0.268 119.681 119.950 -0.002 0.000 2.631 130 F HA 0.534 5.067 4.527 0.010 0.000 0.308 130 F C -0.333 175.499 175.800 0.053 0.000 1.097 130 F CA -2.066 55.967 58.000 0.054 0.000 0.952 130 F CB 1.437 40.502 39.000 0.108 0.000 1.307 130 F HN -0.059 nan 8.300 nan 0.000 0.450 131 I N -0.361 120.385 120.570 0.294 0.000 3.062 131 I HA 0.684 4.861 4.170 0.011 0.000 0.318 131 I C -2.673 173.563 176.117 0.199 0.000 1.026 131 I CA -2.820 58.599 61.300 0.199 0.000 1.096 131 I CB 1.192 39.273 38.000 0.136 0.000 1.348 131 I HN 0.241 nan 8.210 nan 0.000 0.543 132 P HA 0.031 nan 4.420 nan 0.000 0.261 132 P C 0.122 177.462 177.300 0.066 0.000 1.183 132 P CA 0.221 63.377 63.100 0.094 0.000 0.761 132 P CB 0.434 32.153 31.700 0.032 0.000 0.785 133 L N 3.062 124.324 121.223 0.064 0.000 2.395 133 L HA -0.114 4.232 4.340 0.011 0.000 0.218 133 L C 2.136 179.025 176.870 0.030 0.000 1.130 133 L CA 1.541 56.409 54.840 0.047 0.000 0.826 133 L CB -0.981 41.070 42.059 -0.013 0.000 0.941 133 L HN 0.357 nan 8.230 nan 0.000 0.451 134 S N -1.078 114.526 115.700 -0.161 0.000 2.547 134 S HA -0.062 4.414 4.470 0.011 0.000 0.235 134 S C 2.029 176.600 174.600 -0.050 0.000 0.980 134 S CA 0.630 58.591 58.200 -0.398 0.000 0.941 134 S CB -0.842 61.914 63.200 -0.740 0.000 0.763 134 S HN 0.400 nan 8.310 nan 0.000 0.532 135 G N 1.177 109.986 108.800 0.015 0.000 2.559 135 G HA2 0.293 4.259 3.960 0.011 0.000 0.216 135 G HA3 0.293 4.259 3.960 0.011 0.000 0.216 135 G C 0.542 175.518 174.900 0.127 0.000 1.126 135 G CA 0.201 45.371 45.100 0.117 0.000 0.778 135 G HN 0.705 nan 8.290 nan 0.000 0.543 136 G N -0.105 108.722 108.800 0.045 0.000 2.329 136 G HA2 0.426 4.392 3.960 0.011 0.000 0.309 136 G HA3 0.426 4.392 3.960 0.011 0.000 0.309 136 G C 0.716 175.490 174.900 -0.209 0.000 1.110 136 G CA -0.690 44.379 45.100 -0.053 0.000 0.923 136 G HN 0.146 nan 8.290 nan 0.000 0.430 137 I N 1.917 122.169 120.570 -0.530 0.000 2.361 137 I HA -0.145 4.031 4.170 0.011 0.000 0.251 137 I C 2.187 178.144 176.117 -0.266 0.000 1.133 137 I CA 1.607 62.480 61.300 -0.712 0.000 1.413 137 I CB 0.196 37.622 38.000 -0.956 0.000 1.073 137 I HN 0.599 nan 8.210 nan 0.000 0.424 138 D N 0.291 120.584 120.400 -0.178 0.000 2.178 138 D HA -0.160 4.487 4.640 0.011 0.000 0.202 138 D C 2.054 178.375 176.300 0.035 0.000 0.974 138 D CA 1.127 55.085 54.000 -0.070 0.000 0.841 138 D CB -0.905 39.853 40.800 -0.071 0.000 0.953 138 D HN 0.286 nan 8.370 nan 0.000 0.478 139 V N 0.693 120.628 119.914 0.034 0.000 2.270 139 V HA -0.210 3.917 4.120 0.011 0.000 0.245 139 V C 2.837 179.077 176.094 0.244 0.000 1.043 139 V CA 1.286 63.656 62.300 0.115 0.000 1.014 139 V CB -0.483 31.402 31.823 0.104 0.000 0.645 139 V HN 0.126 nan 8.190 nan 0.000 0.447 140 V N 0.463 120.505 119.914 0.213 0.000 2.287 140 V HA -0.286 3.840 4.120 0.011 0.000 0.248 140 V C 2.704 178.958 176.094 0.266 0.000 1.053 140 V CA 2.212 64.703 62.300 0.319 0.000 1.027 140 V CB -1.144 30.819 31.823 0.233 0.000 0.646 140 V HN 0.567 nan 8.190 nan 0.000 0.447 141 A N -0.875 122.046 122.820 0.169 0.000 1.969 141 A HA -0.263 4.063 4.320 0.011 0.000 0.218 141 A C 2.058 179.745 177.584 0.172 0.000 1.169 141 A CA 1.987 54.117 52.037 0.155 0.000 0.635 141 A CB -0.842 18.192 19.000 0.055 0.000 0.810 141 A HN 0.781 nan 8.150 nan 0.000 0.445 142 H N -0.147 118.966 119.070 0.073 0.000 2.319 142 H HA -0.141 4.422 4.556 0.010 0.000 0.299 142 H C 1.954 177.283 175.328 0.002 0.000 1.092 142 H CA 2.017 58.082 56.048 0.028 0.000 1.302 142 H CB 0.147 29.947 29.762 0.063 0.000 1.373 142 H HN 0.382 nan 8.280 nan 0.000 0.497 143 E N 0.329 120.725 120.200 0.326 0.000 2.047 143 E HA -0.129 4.227 4.350 0.011 0.000 0.191 143 E C 2.353 179.021 176.600 0.115 0.000 0.987 143 E CA 0.657 57.239 56.400 0.305 0.000 0.799 143 E CB -0.600 29.251 29.700 0.251 0.000 0.752 143 E HN 0.403 nan 8.360 nan 0.000 0.449 144 L N 1.335 122.616 121.223 0.097 0.000 2.131 144 L HA -0.089 4.257 4.340 0.011 0.000 0.210 144 L C 2.025 178.773 176.870 -0.204 0.000 1.092 144 L CA 1.694 56.498 54.840 -0.059 0.000 0.759 144 L CB -0.843 41.273 42.059 0.095 0.000 0.903 144 L HN 0.042 nan 8.230 nan 0.000 0.435 145 T N -1.566 112.932 114.554 -0.092 0.000 2.915 145 T HA -0.154 4.202 4.350 0.011 0.000 0.269 145 T C 1.698 176.245 174.700 -0.256 0.000 1.071 145 T CA 1.140 63.164 62.100 -0.127 0.000 1.132 145 T CB -0.386 68.490 68.868 0.013 0.000 0.878 145 T HN 0.431 nan 8.240 nan 0.000 0.479 146 H N 1.085 120.001 119.070 -0.257 0.000 2.387 146 H HA 0.048 4.611 4.556 0.011 0.000 0.299 146 H C 2.558 177.525 175.328 -0.602 0.000 1.099 146 H CA 1.370 57.231 56.048 -0.310 0.000 1.315 146 H CB -0.498 29.152 29.762 -0.186 0.000 1.380 146 H HN 0.418 nan 8.280 nan 0.000 0.513 147 A N 0.540 122.780 122.820 -0.965 0.000 1.898 147 A HA -0.099 4.228 4.320 0.011 0.000 0.216 147 A C 2.865 180.225 177.584 -0.375 0.000 1.181 147 A CA 1.492 52.778 52.037 -1.252 0.000 0.620 147 A CB -0.816 16.872 19.000 -2.186 0.000 0.819 147 A HN 0.204 nan 8.150 nan 0.000 0.442 148 V N -0.156 119.559 119.914 -0.330 0.000 2.255 148 V HA -0.274 3.853 4.120 0.011 0.000 0.247 148 V C 2.742 178.783 176.094 -0.088 0.000 1.051 148 V CA 2.600 64.778 62.300 -0.202 0.000 1.018 148 V CB -1.474 30.125 31.823 -0.374 0.000 0.641 148 V HN 0.595 nan 8.190 nan 0.000 0.445 149 T N -0.291 114.212 114.554 -0.085 0.000 2.684 149 T HA -0.221 4.135 4.350 0.011 0.000 0.267 149 T C 1.636 176.343 174.700 0.011 0.000 1.036 149 T CA 1.841 63.935 62.100 -0.011 0.000 1.148 149 T CB -0.458 68.437 68.868 0.045 0.000 0.863 149 T HN 0.490 nan 8.240 nan 0.000 0.436 150 D N -0.014 120.385 120.400 -0.001 0.000 2.178 150 D HA -0.047 4.600 4.640 0.011 0.000 0.201 150 D C 1.438 177.703 176.300 -0.058 0.000 0.980 150 D CA 0.967 54.961 54.000 -0.010 0.000 0.842 150 D CB -0.272 40.529 40.800 0.002 0.000 0.948 150 D HN 0.485 nan 8.370 nan 0.000 0.472 151 Y N 0.131 120.419 120.300 -0.020 0.000 2.511 151 Y HA 0.003 4.559 4.550 0.011 0.000 0.279 151 Y C 2.081 177.962 175.900 -0.031 0.000 1.157 151 Y CA 0.783 58.886 58.100 0.004 0.000 1.300 151 Y CB 0.254 38.733 38.460 0.033 0.000 1.052 151 Y HN 0.040 nan 8.280 nan 0.000 0.529 152 T N -4.673 109.915 114.554 0.055 0.000 3.066 152 T HA 0.333 4.689 4.350 0.011 0.000 0.176 152 T C 2.121 176.806 174.700 -0.026 0.000 0.826 152 T CA 0.351 62.444 62.100 -0.013 0.000 1.280 152 T CB -0.753 68.068 68.868 -0.079 0.000 2.214 152 T HN -0.098 nan 8.240 nan 0.000 0.399 153 A N 1.036 123.840 122.820 -0.027 0.000 1.972 153 A HA 0.382 4.708 4.320 0.011 0.000 0.219 153 A C 2.221 179.811 177.584 0.011 0.000 1.169 153 A CA 1.923 53.956 52.037 -0.007 0.000 0.635 153 A CB -1.725 17.284 19.000 0.014 0.000 0.810 153 A HN 2.065 nan 8.150 nan 0.000 0.446 154 G N -1.596 107.215 108.800 0.017 0.000 2.147 154 G HA2 -0.222 3.745 3.960 0.011 0.000 0.244 154 G HA3 -0.222 3.745 3.960 0.011 0.000 0.244 154 G C 0.071 175.003 174.900 0.053 0.000 1.005 154 G CA 0.169 45.281 45.100 0.020 0.000 0.713 154 G HN 0.551 nan 8.290 nan 0.000 0.515 155 L N 0.413 121.685 121.223 0.080 0.000 2.667 155 L HA 0.099 4.445 4.340 0.011 0.000 0.278 155 L C 1.543 178.495 176.870 0.137 0.000 1.217 155 L CA 0.116 55.023 54.840 0.111 0.000 0.935 155 L CB 0.190 42.334 42.059 0.142 0.000 1.193 155 L HN 0.205 nan 8.230 nan 0.000 0.493 156 I N 3.470 124.110 120.570 0.115 0.000 2.752 156 I HA -0.161 4.016 4.170 0.011 0.000 0.287 156 I C 0.303 176.529 176.117 0.181 0.000 1.188 156 I CA 0.164 61.541 61.300 0.128 0.000 1.427 156 I CB 0.212 38.263 38.000 0.084 0.000 1.365 156 I HN 0.455 nan 8.210 nan 0.000 0.585 157 Y N 6.649 126.976 120.300 0.044 0.000 2.930 157 Y HA 0.142 4.698 4.550 0.010 0.000 0.386 157 Y C 0.141 176.067 175.900 0.044 0.000 1.185 157 Y CA -0.258 57.868 58.100 0.043 0.000 1.922 157 Y CB -0.494 37.982 38.460 0.026 0.000 2.006 157 Y HN 0.506 nan 8.280 nan 0.000 0.431 158 Q N -0.144 119.643 119.800 -0.022 0.000 2.472 158 Q HA 0.395 4.742 4.340 0.011 0.000 0.281 158 Q C -0.429 175.551 176.000 -0.034 0.000 0.997 158 Q CA -1.122 54.650 55.803 -0.051 0.000 0.828 158 Q CB 1.325 30.067 28.738 0.006 0.000 1.443 158 Q HN 0.227 nan 8.270 nan 0.000 0.390 159 N N 0.835 119.512 118.700 -0.039 0.000 1.202 159 N HA -0.290 4.456 4.740 0.011 0.000 0.108 159 N C 0.556 176.045 175.510 -0.034 0.000 0.816 159 N CA 1.641 54.667 53.050 -0.040 0.000 0.848 159 N CB -0.787 37.675 38.487 -0.042 0.000 0.972 159 N HN 0.902 nan 8.380 nan 0.000 0.645 160 E N 0.364 120.520 120.200 -0.073 0.000 2.107 160 E HA -0.005 4.351 4.350 0.011 0.000 0.191 160 E C 1.777 178.485 176.600 0.180 0.000 0.982 160 E CA 1.355 57.711 56.400 -0.074 0.000 0.809 160 E CB -0.139 29.381 29.700 -0.300 0.000 0.756 160 E HN 0.415 nan 8.360 nan 0.000 0.459 161 S N 0.447 116.217 115.700 0.118 0.000 2.382 161 S HA -0.126 4.350 4.470 0.011 0.000 0.228 161 S C 2.024 176.714 174.600 0.150 0.000 1.027 161 S CA 1.090 59.379 58.200 0.149 0.000 0.991 161 S CB -0.349 62.913 63.200 0.104 0.000 0.823 161 S HN 0.464 nan 8.310 nan 0.000 0.469 162 G N 0.931 109.778 108.800 0.079 0.000 2.421 162 G HA2 0.065 4.031 3.960 0.011 0.000 0.217 162 G HA3 0.065 4.031 3.960 0.011 0.000 0.217 162 G C 1.457 176.356 174.900 -0.002 0.000 1.143 162 G CA 0.699 45.789 45.100 -0.016 0.000 0.784 162 G HN 0.566 nan 8.290 nan 0.000 0.541 163 A N 0.512 123.397 122.820 0.108 0.000 2.014 163 A HA 0.196 4.522 4.320 0.011 0.000 0.218 163 A C 2.302 180.031 177.584 0.242 0.000 1.163 163 A CA 0.741 52.896 52.037 0.196 0.000 0.652 163 A CB -0.224 18.999 19.000 0.372 0.000 0.808 163 A HN 0.378 nan 8.150 nan 0.000 0.449 164 I N -0.139 120.604 120.570 0.288 0.000 2.286 164 I HA -0.222 3.955 4.170 0.011 0.000 0.245 164 I C 2.493 178.724 176.117 0.190 0.000 1.104 164 I CA 1.155 62.583 61.300 0.214 0.000 1.397 164 I CB -0.450 37.687 38.000 0.228 0.000 1.072 164 I HN 0.391 nan 8.210 nan 0.000 0.417 165 N N 1.232 120.053 118.700 0.203 0.000 2.036 165 N HA -0.252 4.495 4.740 0.011 0.000 0.195 165 N C 1.786 177.425 175.510 0.215 0.000 1.037 165 N CA 1.795 54.989 53.050 0.239 0.000 0.855 165 N CB -0.088 38.605 38.487 0.343 0.000 1.033 165 N HN 0.247 nan 8.380 nan 0.000 0.423 166 E N 0.582 120.912 120.200 0.216 0.000 2.058 166 E HA -0.097 4.260 4.350 0.011 0.000 0.194 166 E C 1.860 178.529 176.600 0.114 0.000 0.997 166 E CA 1.134 57.644 56.400 0.183 0.000 0.801 166 E CB -0.528 29.218 29.700 0.076 0.000 0.746 166 E HN 0.495 nan 8.360 nan 0.000 0.450 167 A N 1.171 124.059 122.820 0.113 0.000 1.969 167 A HA -0.125 4.201 4.320 0.011 0.000 0.218 167 A C 2.187 179.802 177.584 0.052 0.000 1.169 167 A CA 0.779 52.864 52.037 0.080 0.000 0.635 167 A CB -0.371 18.665 19.000 0.060 0.000 0.810 167 A HN 0.140 nan 8.150 nan 0.000 0.445 168 I N 0.066 120.698 120.570 0.105 0.000 2.208 168 I HA -0.181 3.995 4.170 0.011 0.000 0.245 168 I C 2.540 178.723 176.117 0.109 0.000 1.097 168 I CA 1.687 63.090 61.300 0.171 0.000 1.363 168 I CB -1.370 36.784 38.000 0.257 0.000 1.051 168 I HN 0.227 nan 8.210 nan 0.000 0.413 169 S N 0.430 116.060 115.700 -0.117 0.000 2.399 169 S HA -0.161 4.315 4.470 0.011 0.000 0.231 169 S C 1.554 176.061 174.600 -0.154 0.000 1.022 169 S CA 1.179 59.139 58.200 -0.399 0.000 0.983 169 S CB -0.129 62.247 63.200 -1.372 0.000 0.803 169 S HN 0.420 nan 8.310 nan 0.000 0.480 170 D N 1.219 121.637 120.400 0.030 0.000 2.149 170 D HA 0.039 4.686 4.640 0.011 0.000 0.201 170 D C 1.827 178.147 176.300 0.032 0.000 0.972 170 D CA 0.652 54.751 54.000 0.165 0.000 0.835 170 D CB -0.269 40.640 40.800 0.181 0.000 0.966 170 D HN 0.349 nan 8.370 nan 0.000 0.476 171 I N 0.008 120.537 120.570 -0.069 0.000 2.113 171 I HA -0.276 3.900 4.170 0.011 0.000 0.238 171 I C 1.994 177.908 176.117 -0.338 0.000 1.070 171 I CA 1.057 62.204 61.300 -0.256 0.000 1.332 171 I CB -0.244 37.458 38.000 -0.497 0.000 1.044 171 I HN -0.096 nan 8.210 nan 0.000 0.402 172 F N 0.746 120.677 119.950 -0.033 0.000 2.325 172 F HA 0.011 4.543 4.527 0.008 0.000 0.299 172 F C 2.472 178.165 175.800 -0.178 0.000 1.090 172 F CA 1.026 58.969 58.000 -0.095 0.000 1.392 172 F CB -1.203 37.818 39.000 0.035 0.000 1.053 172 F HN 0.003 nan 8.300 nan 0.000 0.521 173 G N -0.666 108.166 108.800 0.054 0.000 2.440 173 G HA2 -0.233 3.734 3.960 0.011 0.000 0.218 173 G HA3 -0.233 3.734 3.960 0.011 0.000 0.218 173 G C 1.774 176.620 174.900 -0.090 0.000 1.154 173 G CA 1.601 46.708 45.100 0.011 0.000 0.767 173 G HN 0.283 nan 8.290 nan 0.000 0.552 174 T N 1.220 115.708 114.554 -0.109 0.000 2.737 174 T HA 0.016 4.372 4.350 0.011 0.000 0.265 174 T C 2.436 177.026 174.700 -0.182 0.000 1.038 174 T CA 0.769 62.762 62.100 -0.179 0.000 1.144 174 T CB -0.192 68.540 68.868 -0.226 0.000 0.866 174 T HN 0.154 nan 8.240 nan 0.000 0.434 175 L N 0.861 121.940 121.223 -0.240 0.000 2.131 175 L HA -0.068 4.278 4.340 0.011 0.000 0.210 175 L C 2.568 179.233 176.870 -0.341 0.000 1.092 175 L CA 0.719 55.421 54.840 -0.230 0.000 0.759 175 L CB -0.666 41.279 42.059 -0.189 0.000 0.903 175 L HN 0.155 nan 8.230 nan 0.000 0.435 176 V N -0.151 119.457 119.914 -0.510 0.000 2.427 176 V HA -0.269 3.857 4.120 0.011 0.000 0.248 176 V C 2.469 178.484 176.094 -0.131 0.000 1.051 176 V CA 1.833 63.874 62.300 -0.431 0.000 1.048 176 V CB -0.377 31.221 31.823 -0.375 0.000 0.666 176 V HN 0.492 nan 8.190 nan 0.000 0.456 177 E N -0.184 119.914 120.200 -0.169 0.000 2.085 177 E HA -0.240 4.116 4.350 0.011 0.000 0.194 177 E C 2.077 178.554 176.600 -0.206 0.000 0.994 177 E CA 1.672 57.946 56.400 -0.210 0.000 0.801 177 E CB -0.185 29.340 29.700 -0.292 0.000 0.743 177 E HN 0.581 nan 8.360 nan 0.000 0.453 178 F N -0.469 119.366 119.950 -0.190 0.000 2.186 178 F HA -0.152 4.382 4.527 0.013 0.000 0.299 178 F C 2.226 178.009 175.800 -0.028 0.000 1.090 178 F CA 1.316 59.235 58.000 -0.134 0.000 1.307 178 F CB -0.529 38.362 39.000 -0.182 0.000 1.019 178 F HN 0.177 nan 8.300 nan 0.000 0.489 179 Y N 0.688 121.019 120.300 0.051 0.000 2.165 179 Y HA -0.262 4.292 4.550 0.008 0.000 0.286 179 Y C 2.280 178.202 175.900 0.037 0.000 1.155 179 Y CA 1.378 59.515 58.100 0.061 0.000 1.164 179 Y CB -0.646 37.864 38.460 0.082 0.000 0.978 179 Y HN -0.019 nan 8.280 nan 0.000 0.513 180 A N -0.095 122.737 122.820 0.020 0.000 2.067 180 A HA -0.069 4.258 4.320 0.011 0.000 0.217 180 A C 1.198 178.741 177.584 -0.069 0.000 1.156 180 A CA 0.945 52.951 52.037 -0.052 0.000 0.683 180 A CB -0.590 18.434 19.000 0.041 0.000 0.808 180 A HN 0.649 nan 8.150 nan 0.000 0.455 181 N N -2.523 116.134 118.700 -0.072 0.000 2.740 181 N HA -0.178 4.569 4.740 0.011 0.000 0.248 181 N C -0.224 175.237 175.510 -0.082 0.000 1.062 181 N CA 1.465 54.470 53.050 -0.074 0.000 0.704 181 N CB -1.877 36.584 38.487 -0.043 0.000 0.968 181 N HN 0.823 nan 8.380 nan 0.000 0.547 182 K N 1.021 121.357 120.400 -0.106 0.000 2.507 182 K HA 0.593 4.919 4.320 0.011 0.000 0.253 182 K C 0.591 177.111 176.600 -0.134 0.000 0.969 182 K CA -0.059 56.177 56.287 -0.085 0.000 0.908 182 K CB 0.265 32.743 32.500 -0.036 0.000 1.127 182 K HN 0.359 nan 8.250 nan 0.000 0.437 183 N N 1.714 120.341 118.700 -0.123 0.000 2.705 183 N HA -0.107 4.639 4.740 0.011 0.000 0.255 183 N C -2.335 173.027 175.510 -0.247 0.000 1.008 183 N CA 1.045 54.012 53.050 -0.138 0.000 0.742 183 N CB -1.120 37.312 38.487 -0.092 0.000 0.906 183 N HN 0.701 nan 8.380 nan 0.000 0.541 184 P HA 0.312 nan 4.420 nan 0.000 0.277 184 P C -0.164 176.689 177.300 -0.744 0.000 1.240 184 P CA 0.202 62.823 63.100 -0.799 0.000 0.798 184 P CB 1.012 31.890 31.700 -1.370 0.000 0.979 185 D N -0.500 119.475 120.400 -0.708 0.000 2.768 185 D HA 0.256 4.903 4.640 0.011 0.000 0.327 185 D C -1.131 175.093 176.300 -0.127 0.000 1.302 185 D CA -0.611 53.252 54.000 -0.228 0.000 0.897 185 D CB -0.108 40.659 40.800 -0.055 0.000 1.420 185 D HN 0.232 nan 8.370 nan 0.000 0.494 186 W N 0.175 121.557 121.300 0.137 0.000 3.015 186 W HA 0.319 4.983 4.660 0.007 0.000 0.429 186 W C -0.161 176.376 176.519 0.029 0.000 0.976 186 W CA -0.383 57.040 57.345 0.130 0.000 2.086 186 W CB 0.544 30.087 29.460 0.139 0.000 1.125 186 W HN 0.060 nan 8.180 nan 0.000 0.721 187 E N 0.800 121.087 120.200 0.146 0.000 2.227 187 E HA 0.359 4.715 4.350 0.011 0.000 0.268 187 E C -0.132 176.487 176.600 0.032 0.000 0.990 187 E CA -0.737 55.720 56.400 0.095 0.000 0.856 187 E CB 2.175 31.922 29.700 0.080 0.000 1.159 187 E HN -0.176 nan 8.360 nan 0.000 0.401 188 I N 0.663 121.238 120.570 0.008 0.000 2.362 188 I HA 0.267 4.444 4.170 0.011 0.000 0.289 188 I C 1.157 177.234 176.117 -0.068 0.000 0.994 188 I CA -0.188 61.099 61.300 -0.021 0.000 1.158 188 I CB 0.429 38.430 38.000 0.001 0.000 1.315 188 I HN 0.804 nan 8.210 nan 0.000 0.451 189 G N 5.370 114.152 108.800 -0.030 0.000 2.143 189 G HA2 -0.254 3.713 3.960 0.011 0.000 0.249 189 G HA3 -0.254 3.713 3.960 0.011 0.000 0.249 189 G C 0.969 175.908 174.900 0.064 0.000 0.981 189 G CA 0.459 45.576 45.100 0.029 0.000 0.665 189 G HN 0.736 nan 8.290 nan 0.000 0.528 190 E N 0.782 120.992 120.200 0.017 0.000 2.209 190 E HA -0.150 4.207 4.350 0.011 0.000 0.196 190 E C 1.217 177.857 176.600 0.066 0.000 0.993 190 E CA 1.617 58.044 56.400 0.045 0.000 0.819 190 E CB -0.331 29.381 29.700 0.019 0.000 0.745 190 E HN 0.420 nan 8.360 nan 0.000 0.477 191 D N 0.744 121.174 120.400 0.050 0.000 2.317 191 D HA -0.041 4.605 4.640 0.011 0.000 0.211 191 D C 1.802 178.159 176.300 0.095 0.000 0.966 191 D CA 1.311 55.340 54.000 0.048 0.000 0.876 191 D CB 0.621 41.429 40.800 0.014 0.000 0.927 191 D HN 0.350 nan 8.370 nan 0.000 0.519 192 V N -3.024 116.991 119.914 0.167 0.000 3.502 192 V HA 0.245 4.371 4.120 0.011 0.000 0.288 192 V C 0.265 176.563 176.094 0.340 0.000 1.461 192 V CA -0.629 61.819 62.300 0.246 0.000 1.029 192 V CB -0.641 31.348 31.823 0.278 0.000 0.843 192 V HN -0.134 nan 8.190 nan 0.000 0.438 193 Y N 3.862 124.199 120.300 0.062 0.000 2.319 193 Y HA 0.451 5.007 4.550 0.011 0.000 0.328 193 Y C 1.273 177.053 175.900 -0.200 0.000 1.133 193 Y CA 0.384 58.340 58.100 -0.240 0.000 1.265 193 Y CB 0.653 38.945 38.460 -0.280 0.000 1.218 193 Y HN 0.618 nan 8.280 nan 0.000 0.508 194 T N 5.262 119.366 114.554 -0.751 0.000 2.587 194 T HA -0.125 4.231 4.350 0.011 0.000 0.493 194 T C -1.961 172.584 174.700 -0.258 0.000 0.797 194 T CA 0.090 61.843 62.100 -0.579 0.000 2.583 194 T CB -0.966 67.433 68.868 -0.782 0.000 1.650 194 T HN 0.666 nan 8.240 nan 0.000 0.477 195 P HA 0.037 nan 4.420 nan 0.000 0.223 195 P C 1.604 178.864 177.300 -0.067 0.000 1.151 195 P CA 1.344 64.404 63.100 -0.067 0.000 0.787 195 P CB -0.382 31.303 31.700 -0.025 0.000 0.788 196 G N -0.656 108.088 108.800 -0.093 0.000 2.985 196 G HA2 0.220 4.186 3.960 0.011 0.000 0.209 196 G HA3 0.220 4.186 3.960 0.011 0.000 0.209 196 G C 0.490 175.346 174.900 -0.072 0.000 1.165 196 G CA -0.051 45.007 45.100 -0.069 0.000 0.776 196 G HN 0.244 nan 8.290 nan 0.000 0.541 197 I N 1.528 122.041 120.570 -0.094 0.000 2.468 197 I HA 0.267 4.444 4.170 0.011 0.000 0.285 197 I C -0.118 175.972 176.117 -0.045 0.000 1.039 197 I CA -0.795 60.461 61.300 -0.072 0.000 1.074 197 I CB 2.247 40.187 38.000 -0.100 0.000 1.228 197 I HN 0.025 nan 8.210 nan 0.000 0.436 198 S N 3.720 119.411 115.700 -0.016 0.000 2.616 198 S HA 0.729 5.205 4.470 0.011 0.000 0.277 198 S C 0.981 175.596 174.600 0.025 0.000 1.234 198 S CA 0.316 58.518 58.200 0.002 0.000 1.028 198 S CB 1.635 64.837 63.200 0.004 0.000 0.988 198 S HN 1.236 nan 8.310 nan 0.000 0.522 199 G N 1.531 110.355 108.800 0.039 0.000 2.176 199 G HA2 -0.200 3.767 3.960 0.011 0.000 0.253 199 G HA3 -0.200 3.767 3.960 0.011 0.000 0.253 199 G C -0.260 174.709 174.900 0.116 0.000 0.979 199 G CA 0.347 45.486 45.100 0.064 0.000 0.641 199 G HN 1.132 nan 8.290 nan 0.000 0.530 200 D N 0.177 120.650 120.400 0.121 0.000 2.494 200 D HA 0.815 5.461 4.640 0.011 0.000 0.259 200 D C 0.470 176.818 176.300 0.080 0.000 1.109 200 D CA 0.060 54.174 54.000 0.191 0.000 1.040 200 D CB 1.301 42.212 40.800 0.185 0.000 1.175 200 D HN 1.041 nan 8.370 nan 0.000 0.584 201 S N -1.728 113.826 115.700 -0.242 0.000 2.661 201 S HA 0.289 4.765 4.470 0.011 0.000 0.268 201 S C 0.190 174.175 174.600 -1.026 0.000 1.162 201 S CA -0.759 57.203 58.200 -0.397 0.000 0.817 201 S CB 0.846 63.912 63.200 -0.223 0.000 1.141 201 S HN 0.350 nan 8.310 nan 0.000 0.477 202 L N 0.650 121.339 121.223 -0.890 0.000 2.095 202 L HA 0.478 4.825 4.340 0.011 0.000 0.204 202 L C 0.768 177.329 176.870 -0.515 0.000 1.080 202 L CA 1.494 55.781 54.840 -0.921 0.000 0.759 202 L CB -0.572 41.129 42.059 -0.596 0.000 0.914 202 L HN 0.737 nan 8.230 nan 0.000 0.439 203 R N -1.720 118.612 120.500 -0.280 0.000 2.799 203 R HA 0.512 4.858 4.340 0.011 0.000 0.270 203 R C -1.185 175.204 176.300 0.149 0.000 1.010 203 R CA -0.507 55.600 56.100 0.012 0.000 0.916 203 R CB 1.838 32.169 30.300 0.052 0.000 1.228 203 R HN 0.011 nan 8.270 nan 0.000 0.469 204 S N 1.013 116.870 115.700 0.262 0.000 2.502 204 S HA 0.323 4.800 4.470 0.011 0.000 0.304 204 S C 0.596 175.236 174.600 0.068 0.000 1.097 204 S CA -0.653 57.651 58.200 0.174 0.000 1.045 204 S CB 1.312 64.600 63.200 0.146 0.000 1.019 204 S HN 0.670 nan 8.310 nan 0.000 0.481 205 M N 3.009 122.646 119.600 0.061 0.000 2.388 205 M HA 0.008 4.494 4.480 0.011 0.000 0.265 205 M C 2.131 178.281 176.300 -0.250 0.000 1.088 205 M CA 0.926 56.233 55.300 0.011 0.000 1.134 205 M CB -0.256 32.469 32.600 0.208 0.000 1.384 205 M HN 0.811 nan 8.290 nan 0.000 0.447 206 S N -0.806 114.613 115.700 -0.469 0.000 2.414 206 S HA -0.053 4.423 4.470 0.011 0.000 0.227 206 S C 0.630 174.904 174.600 -0.544 0.000 1.022 206 S CA 0.753 58.316 58.200 -1.062 0.000 0.958 206 S CB -0.052 62.446 63.200 -1.171 0.000 0.797 206 S HN 0.396 nan 8.310 nan 0.000 0.493 207 D N 1.194 121.419 120.400 -0.292 0.000 2.429 207 D HA 0.432 5.078 4.640 0.011 0.000 0.255 207 D C -2.501 173.730 176.300 -0.114 0.000 1.257 207 D CA -2.198 51.686 54.000 -0.192 0.000 0.890 207 D CB 1.459 42.151 40.800 -0.180 0.000 1.267 207 D HN -0.100 nan 8.370 nan 0.000 0.521 208 P HA -0.115 nan 4.420 nan 0.000 0.217 208 P C 1.198 178.506 177.300 0.013 0.000 1.148 208 P CA 1.236 64.345 63.100 0.016 0.000 0.828 208 P CB 0.285 32.013 31.700 0.048 0.000 0.783 209 A N 0.584 123.402 122.820 -0.004 0.000 2.070 209 A HA -0.214 4.112 4.320 0.011 0.000 0.220 209 A C 2.169 179.706 177.584 -0.079 0.000 1.159 209 A CA 1.768 53.804 52.037 -0.001 0.000 0.656 209 A CB -1.137 17.877 19.000 0.023 0.000 0.800 209 A HN 0.328 nan 8.150 nan 0.000 0.453 210 K N -1.726 118.556 120.400 -0.197 0.000 2.209 210 K HA -0.144 4.182 4.320 0.011 0.000 0.204 210 K C 0.209 176.502 176.600 -0.512 0.000 1.048 210 K CA 1.466 57.512 56.287 -0.402 0.000 0.940 210 K CB -0.331 31.825 32.500 -0.574 0.000 0.729 210 K HN 0.437 nan 8.250 nan 0.000 0.451 211 Y N -0.014 120.287 120.300 0.001 0.000 2.734 211 Y HA 0.365 4.921 4.550 0.010 0.000 0.278 211 Y C 1.005 176.905 175.900 0.002 0.000 1.108 211 Y CA -0.476 57.624 58.100 -0.001 0.000 1.211 211 Y CB 1.075 39.523 38.460 -0.020 0.000 1.182 211 Y HN 0.362 nan 8.280 nan 0.000 0.547 212 G N -0.800 108.054 108.800 0.091 0.000 2.213 212 G HA2 -0.217 3.750 3.960 0.011 0.000 0.226 212 G HA3 -0.217 3.750 3.960 0.011 0.000 0.226 212 G C -0.150 174.788 174.900 0.063 0.000 0.992 212 G CA -0.193 44.948 45.100 0.068 0.000 0.632 212 G HN 0.278 nan 8.290 nan 0.000 0.511 213 D N 1.903 122.350 120.400 0.079 0.000 2.228 213 D HA 0.538 5.185 4.640 0.011 0.000 0.247 213 D C -2.290 174.074 176.300 0.107 0.000 0.995 213 D CA -1.244 52.810 54.000 0.090 0.000 0.903 213 D CB 2.052 42.914 40.800 0.104 0.000 1.205 213 D HN 0.154 nan 8.370 nan 0.000 0.459 214 P HA 0.129 nan 4.420 nan 0.000 0.274 214 P C -0.239 177.178 177.300 0.196 0.000 1.231 214 P CA -0.195 63.006 63.100 0.168 0.000 0.790 214 P CB 0.880 32.684 31.700 0.173 0.000 0.951 215 D N -1.090 119.475 120.400 0.274 0.000 2.535 215 D HA 0.112 4.758 4.640 0.011 0.000 0.229 215 D C 0.004 176.632 176.300 0.547 0.000 1.238 215 D CA 0.035 54.241 54.000 0.343 0.000 0.824 215 D CB -0.297 40.714 40.800 0.352 0.000 1.045 215 D HN 0.403 nan 8.370 nan 0.000 0.500 216 H N -0.806 118.444 119.070 0.299 0.000 3.079 216 H HA 0.071 4.634 4.556 0.010 0.000 0.356 216 H C -0.845 174.611 175.328 0.212 0.000 1.221 216 H CA -0.570 55.612 56.048 0.223 0.000 1.185 216 H CB 1.278 31.022 29.762 -0.031 0.000 1.882 216 H HN -0.161 nan 8.280 nan 0.000 0.543 217 Y N 2.971 123.161 120.300 -0.183 0.000 2.333 217 Y HA -0.236 4.320 4.550 0.011 0.000 0.290 217 Y C 2.428 178.403 175.900 0.125 0.000 1.144 217 Y CA 2.395 60.513 58.100 0.030 0.000 1.228 217 Y CB 0.153 38.595 38.460 -0.030 0.000 0.985 217 Y HN 0.567 nan 8.280 nan 0.000 0.542 218 S N -0.838 115.071 115.700 0.349 0.000 2.507 218 S HA -0.102 4.374 4.470 0.011 0.000 0.235 218 S C 1.351 175.984 174.600 0.055 0.000 0.988 218 S CA 0.876 59.182 58.200 0.176 0.000 0.944 218 S CB -0.324 62.987 63.200 0.185 0.000 0.762 218 S HN 0.504 nan 8.310 nan 0.000 0.526 219 K N 1.503 121.958 120.400 0.092 0.000 2.399 219 K HA 0.154 4.481 4.320 0.011 0.000 0.204 219 K C 0.331 176.961 176.600 0.049 0.000 1.023 219 K CA -0.378 55.951 56.287 0.070 0.000 1.127 219 K CB 0.323 32.895 32.500 0.121 0.000 0.856 219 K HN 0.566 nan 8.250 nan 0.000 0.514 220 R N 0.642 121.114 120.500 -0.048 0.000 2.679 220 R HA -0.019 4.327 4.340 0.011 0.000 0.268 220 R C -0.576 175.722 176.300 -0.003 0.000 1.044 220 R CA -0.296 55.766 56.100 -0.063 0.000 1.105 220 R CB 0.094 30.194 30.300 -0.334 0.000 0.989 220 R HN -0.041 nan 8.270 nan 0.000 0.447 221 Y N 2.468 122.733 120.300 -0.057 0.000 2.377 221 Y HA 0.085 4.641 4.550 0.010 0.000 0.330 221 Y C 0.550 176.406 175.900 -0.072 0.000 1.108 221 Y CA 0.504 58.578 58.100 -0.043 0.000 1.308 221 Y CB 1.261 39.718 38.460 -0.005 0.000 1.216 221 Y HN 0.849 nan 8.280 nan 0.000 0.518 222 T N 1.356 115.514 114.554 -0.659 0.000 3.091 222 T HA 0.395 4.752 4.350 0.011 0.000 0.277 222 T C 0.762 175.088 174.700 -0.623 0.000 0.996 222 T CA 0.091 61.888 62.100 -0.506 0.000 0.897 222 T CB -0.227 68.463 68.868 -0.295 0.000 1.109 222 T HN 0.744 nan 8.240 nan 0.000 0.534 223 G N 1.632 109.732 108.800 -1.167 0.000 2.494 223 G HA2 0.413 4.379 3.960 0.011 0.000 0.270 223 G HA3 0.413 4.379 3.960 0.011 0.000 0.270 223 G C 0.948 175.692 174.900 -0.261 0.000 1.423 223 G CA 0.257 44.982 45.100 -0.625 0.000 1.055 223 G HN 0.349 nan 8.290 nan 0.000 0.536 224 T N -2.677 111.886 114.554 0.014 0.000 3.023 224 T HA 0.217 4.573 4.350 0.011 0.000 0.253 224 T C 0.889 175.695 174.700 0.176 0.000 1.038 224 T CA 0.002 62.152 62.100 0.084 0.000 0.962 224 T CB -0.015 68.878 68.868 0.042 0.000 1.018 224 T HN 0.471 nan 8.240 nan 0.000 0.521 225 Q N 1.677 121.647 119.800 0.283 0.000 2.474 225 Q HA 0.205 4.551 4.340 0.011 0.000 0.256 225 Q C 0.013 176.105 176.000 0.152 0.000 1.048 225 Q CA 0.276 56.185 55.803 0.176 0.000 0.922 225 Q CB 0.094 28.899 28.738 0.112 0.000 1.288 225 Q HN 0.328 nan 8.270 nan 0.000 0.484 226 D N 1.269 121.724 120.400 0.092 0.000 2.708 226 D HA -0.229 4.417 4.640 0.011 0.000 0.236 226 D C -0.882 175.467 176.300 0.082 0.000 1.146 226 D CA 0.900 54.961 54.000 0.101 0.000 0.662 226 D CB -1.371 39.477 40.800 0.080 0.000 1.059 226 D HN 0.774 nan 8.370 nan 0.000 0.428 227 N N -1.072 117.670 118.700 0.071 0.000 2.721 227 N HA -0.179 4.567 4.740 0.011 0.000 0.249 227 N C 0.913 176.436 175.510 0.020 0.000 1.072 227 N CA 1.854 54.918 53.050 0.024 0.000 0.710 227 N CB -1.538 36.914 38.487 -0.059 0.000 0.993 227 N HN 1.238 nan 8.380 nan 0.000 0.547 228 G N -1.432 107.427 108.800 0.099 0.000 2.171 228 G HA2 0.073 4.039 3.960 0.011 0.000 0.238 228 G HA3 0.073 4.039 3.960 0.011 0.000 0.238 228 G C 0.818 175.842 174.900 0.206 0.000 1.039 228 G CA 0.780 45.950 45.100 0.117 0.000 0.759 228 G HN 1.557 nan 8.290 nan 0.000 0.501 229 G N -2.291 106.664 108.800 0.260 0.000 2.182 229 G HA2 -0.018 3.948 3.960 0.011 0.000 0.248 229 G HA3 -0.018 3.948 3.960 0.011 0.000 0.248 229 G C 1.685 176.634 174.900 0.081 0.000 1.042 229 G CA 1.432 46.653 45.100 0.202 0.000 0.775 229 G HN 2.176 nan 8.290 nan 0.000 0.501 230 V N -3.444 116.449 119.914 -0.035 0.000 2.626 230 V HA -0.049 4.077 4.120 0.011 0.000 0.252 230 V C 1.918 177.917 176.094 -0.159 0.000 1.067 230 V CA 2.503 64.699 62.300 -0.173 0.000 1.081 230 V CB -0.608 30.898 31.823 -0.527 0.000 0.686 230 V HN 0.506 nan 8.190 nan 0.000 0.468 231 H N -0.914 118.183 119.070 0.044 0.000 2.551 231 H HA 0.458 5.021 4.556 0.010 0.000 0.271 231 H C 1.657 177.024 175.328 0.065 0.000 0.984 231 H CA 0.768 56.867 56.048 0.085 0.000 1.164 231 H CB 0.280 30.090 29.762 0.079 0.000 1.437 231 H HN 0.434 nan 8.280 nan 0.000 0.550 232 I N -0.404 120.247 120.570 0.134 0.000 2.962 232 I HA -0.081 4.095 4.170 0.011 0.000 0.246 232 I C 1.387 177.590 176.117 0.143 0.000 1.091 232 I CA 0.147 61.503 61.300 0.093 0.000 1.469 232 I CB 0.073 38.060 38.000 -0.022 0.000 1.324 232 I HN 0.097 nan 8.210 nan 0.000 0.461 233 N N 1.334 120.143 118.700 0.181 0.000 2.520 233 N HA -0.113 4.633 4.740 0.011 0.000 0.185 233 N C 1.855 177.557 175.510 0.321 0.000 1.068 233 N CA 1.357 54.571 53.050 0.273 0.000 0.911 233 N CB -0.325 38.332 38.487 0.282 0.000 0.961 233 N HN 0.383 nan 8.380 nan 0.000 0.446 234 S N -0.562 115.268 115.700 0.217 0.000 2.442 234 S HA -0.075 4.401 4.470 0.011 0.000 0.236 234 S C 2.103 176.774 174.600 0.119 0.000 1.007 234 S CA 1.040 59.337 58.200 0.163 0.000 0.965 234 S CB -0.829 62.454 63.200 0.139 0.000 0.773 234 S HN 0.337 nan 8.310 nan 0.000 0.504 235 G N 1.863 110.745 108.800 0.135 0.000 2.432 235 G HA2 -0.065 3.901 3.960 0.011 0.000 0.219 235 G HA3 -0.065 3.901 3.960 0.011 0.000 0.219 235 G C 1.308 176.258 174.900 0.083 0.000 1.135 235 G CA 0.864 46.025 45.100 0.102 0.000 0.767 235 G HN 0.595 nan 8.290 nan 0.000 0.550 236 I N 0.676 121.325 120.570 0.131 0.000 2.226 236 I HA -0.125 4.052 4.170 0.011 0.000 0.245 236 I C 2.345 178.428 176.117 -0.056 0.000 1.100 236 I CA 0.596 61.964 61.300 0.113 0.000 1.374 236 I CB -0.057 38.126 38.000 0.305 0.000 1.057 236 I HN 0.072 nan 8.210 nan 0.000 0.413 237 I N 0.456 120.941 120.570 -0.141 0.000 2.406 237 I HA -0.154 4.022 4.170 0.011 0.000 0.249 237 I C 2.118 178.155 176.117 -0.134 0.000 1.122 237 I CA 1.182 62.368 61.300 -0.189 0.000 1.431 237 I CB -1.605 36.271 38.000 -0.206 0.000 1.087 237 I HN 0.258 nan 8.210 nan 0.000 0.424 238 N N 1.490 120.151 118.700 -0.067 0.000 2.104 238 N HA -0.228 4.518 4.740 0.011 0.000 0.190 238 N C 1.831 177.295 175.510 -0.078 0.000 1.024 238 N CA 1.227 54.249 53.050 -0.047 0.000 0.853 238 N CB -0.289 38.212 38.487 0.024 0.000 1.008 238 N HN 0.261 nan 8.380 nan 0.000 0.424 239 K N 1.126 121.471 120.400 -0.092 0.000 2.057 239 K HA 0.054 4.380 4.320 0.011 0.000 0.207 239 K C 1.800 178.287 176.600 -0.188 0.000 1.049 239 K CA 1.348 57.550 56.287 -0.143 0.000 0.931 239 K CB -0.566 31.841 32.500 -0.155 0.000 0.714 239 K HN 0.114 nan 8.250 nan 0.000 0.440 240 A N 0.542 123.210 122.820 -0.254 0.000 1.902 240 A HA -0.059 4.267 4.320 0.011 0.000 0.217 240 A C 2.384 179.760 177.584 -0.346 0.000 1.181 240 A CA 2.052 53.852 52.037 -0.394 0.000 0.623 240 A CB -1.129 17.402 19.000 -0.782 0.000 0.818 240 A HN 0.436 nan 8.150 nan 0.000 0.443 241 A N -1.309 121.318 122.820 -0.323 0.000 1.883 241 A HA -0.149 4.177 4.320 0.011 0.000 0.217 241 A C 2.146 179.530 177.584 -0.333 0.000 1.186 241 A CA 1.769 53.579 52.037 -0.379 0.000 0.624 241 A CB -0.933 17.763 19.000 -0.507 0.000 0.822 241 A HN 0.781 nan 8.150 nan 0.000 0.444 242 Y N 0.545 120.576 120.300 -0.449 0.000 2.114 242 Y HA -0.224 4.334 4.550 0.013 0.000 0.282 242 Y C 1.969 177.504 175.900 -0.609 0.000 1.165 242 Y CA 2.037 59.683 58.100 -0.756 0.000 1.148 242 Y CB -0.374 37.698 38.460 -0.646 0.000 0.972 242 Y HN 0.226 nan 8.280 nan 0.000 0.504 243 L N -0.445 120.503 121.223 -0.459 0.000 2.017 243 L HA -0.238 4.109 4.340 0.011 0.000 0.208 243 L C 2.491 179.129 176.870 -0.386 0.000 1.073 243 L CA 1.528 56.111 54.840 -0.427 0.000 0.745 243 L CB -0.594 41.329 42.059 -0.227 0.000 0.894 243 L HN 0.276 nan 8.230 nan 0.000 0.432 244 I N -0.996 119.397 120.570 -0.295 0.000 2.194 244 I HA -0.353 3.823 4.170 0.011 0.000 0.246 244 I C 2.822 178.804 176.117 -0.225 0.000 1.093 244 I CA 1.531 62.718 61.300 -0.187 0.000 1.355 244 I CB -0.312 37.646 38.000 -0.069 0.000 1.046 244 I HN 0.233 nan 8.210 nan 0.000 0.413 245 S N -0.122 115.385 115.700 -0.322 0.000 2.335 245 S HA -0.144 4.333 4.470 0.011 0.000 0.217 245 S C 1.928 176.292 174.600 -0.393 0.000 1.032 245 S CA 1.164 59.188 58.200 -0.293 0.000 0.985 245 S CB 0.043 63.105 63.200 -0.231 0.000 0.896 245 S HN 0.361 nan 8.310 nan 0.000 0.445 246 Q N 0.293 119.667 119.800 -0.709 0.000 2.396 246 Q HA 0.318 4.665 4.340 0.011 0.000 0.209 246 Q C 1.210 176.916 176.000 -0.491 0.000 0.906 246 Q CA 0.611 56.009 55.803 -0.675 0.000 0.927 246 Q CB -0.022 27.997 28.738 -1.198 0.000 1.069 246 Q HN 0.623 nan 8.270 nan 0.000 0.523 247 G N 0.009 108.534 108.800 -0.459 0.000 2.860 247 G HA2 0.117 4.084 3.960 0.011 0.000 0.553 247 G HA3 0.117 4.084 3.960 0.011 0.000 0.553 247 G C 0.071 174.826 174.900 -0.243 0.000 1.439 247 G CA 0.005 44.936 45.100 -0.282 0.000 0.879 247 G HN 0.741 nan 8.290 nan 0.000 0.545 248 G N -2.451 106.274 108.800 -0.124 0.000 2.352 248 G HA2 0.637 4.604 3.960 0.011 0.000 0.302 248 G HA3 0.637 4.604 3.960 0.011 0.000 0.302 248 G C -0.778 174.115 174.900 -0.011 0.000 1.370 248 G CA 0.524 45.591 45.100 -0.056 0.000 0.918 248 G HN 1.704 nan 8.290 nan 0.000 0.610 249 T N 0.415 114.980 114.554 0.018 0.000 2.786 249 T HA 0.613 4.969 4.350 0.011 0.000 0.283 249 T C -0.974 173.779 174.700 0.090 0.000 0.992 249 T CA -0.220 61.906 62.100 0.044 0.000 0.954 249 T CB 1.206 70.085 68.868 0.018 0.000 0.934 249 T HN 0.803 nan 8.240 nan 0.000 0.440 250 H N 1.922 120.986 119.070 -0.010 0.000 2.744 250 H HA 0.345 4.907 4.556 0.011 0.000 0.339 250 H C -0.701 174.670 175.328 0.071 0.000 1.004 250 H CA -1.030 54.994 56.048 -0.039 0.000 1.257 250 H CB 0.232 30.005 29.762 0.018 0.000 1.552 250 H HN 0.658 nan 8.280 nan 0.000 0.522 251 Y N 3.288 123.426 120.300 -0.269 0.000 3.396 251 Y HA -0.269 4.288 4.550 0.010 0.000 0.214 251 Y C 1.684 177.534 175.900 -0.083 0.000 1.203 251 Y CA 1.871 59.844 58.100 -0.211 0.000 1.401 251 Y CB -1.523 36.766 38.460 -0.286 0.000 1.409 251 Y HN 1.102 nan 8.280 nan 0.000 0.594 252 G N -2.504 106.323 108.800 0.044 0.000 2.217 252 G HA2 -0.254 3.712 3.960 0.011 0.000 0.246 252 G HA3 -0.254 3.712 3.960 0.011 0.000 0.246 252 G C -0.090 174.844 174.900 0.058 0.000 0.990 252 G CA -0.113 45.015 45.100 0.047 0.000 0.627 252 G HN 0.597 nan 8.290 nan 0.000 0.522 253 V N 1.981 121.948 119.914 0.088 0.000 2.370 253 V HA 0.626 4.753 4.120 0.011 0.000 0.279 253 V C 0.528 176.665 176.094 0.073 0.000 1.029 253 V CA -0.170 62.181 62.300 0.085 0.000 0.870 253 V CB 1.621 33.512 31.823 0.114 0.000 0.984 253 V HN 0.320 nan 8.190 nan 0.000 0.451 254 S N 3.939 119.664 115.700 0.042 0.000 2.525 254 S HA 0.626 5.102 4.470 0.011 0.000 0.278 254 S C -0.272 174.334 174.600 0.010 0.000 1.234 254 S CA -0.490 57.723 58.200 0.021 0.000 1.058 254 S CB 1.546 64.751 63.200 0.008 0.000 0.983 254 S HN 0.485 nan 8.310 nan 0.000 0.495 255 V N 3.493 123.398 119.914 -0.014 0.000 2.540 255 V HA 0.355 4.482 4.120 0.011 0.000 0.302 255 V C -0.266 175.789 176.094 -0.065 0.000 1.035 255 V CA -0.849 61.428 62.300 -0.038 0.000 0.873 255 V CB 1.824 33.610 31.823 -0.062 0.000 0.992 255 V HN 0.654 nan 8.190 nan 0.000 0.428 256 V N 4.207 124.085 119.914 -0.060 0.000 2.427 256 V HA 0.448 4.574 4.120 0.011 0.000 0.268 256 V C 1.122 177.155 176.094 -0.102 0.000 1.046 256 V CA 0.030 62.287 62.300 -0.072 0.000 0.970 256 V CB 1.060 32.851 31.823 -0.054 0.000 1.001 256 V HN 1.007 nan 8.190 nan 0.000 0.476 257 G N 4.148 112.869 108.800 -0.132 0.000 2.527 257 G HA2 0.448 4.414 3.960 0.011 0.000 0.248 257 G HA3 0.448 4.414 3.960 0.011 0.000 0.248 257 G C 0.548 175.368 174.900 -0.133 0.000 1.231 257 G CA -0.350 44.648 45.100 -0.169 0.000 0.838 257 G HN 0.977 nan 8.290 nan 0.000 0.570 258 I N -0.807 119.683 120.570 -0.134 0.000 4.240 258 I HA 0.547 4.723 4.170 0.011 0.000 0.331 258 I C 0.755 176.810 176.117 -0.102 0.000 1.381 258 I CA 0.041 61.269 61.300 -0.120 0.000 1.136 258 I CB -0.056 37.861 38.000 -0.138 0.000 1.137 258 I HN 0.970 nan 8.210 nan 0.000 0.411 259 G N 1.998 110.737 108.800 -0.102 0.000 2.707 259 G HA2 -0.195 3.772 3.960 0.011 0.000 0.686 259 G HA3 -0.195 3.772 3.960 0.011 0.000 0.686 259 G C 0.111 174.989 174.900 -0.036 0.000 1.315 259 G CA -0.190 44.866 45.100 -0.073 0.000 0.832 259 G HN 0.319 nan 8.290 nan 0.000 0.573 260 R N -0.153 120.329 120.500 -0.031 0.000 2.092 260 R HA -0.048 4.298 4.340 0.011 0.000 0.231 260 R C 2.048 178.372 176.300 0.040 0.000 1.119 260 R CA 1.864 57.957 56.100 -0.012 0.000 0.970 260 R CB -0.205 30.004 30.300 -0.151 0.000 0.864 260 R HN 0.615 nan 8.270 nan 0.000 0.440 261 D N 0.561 120.986 120.400 0.042 0.000 2.097 261 D HA -0.129 4.518 4.640 0.011 0.000 0.195 261 D C 1.688 178.071 176.300 0.139 0.000 0.989 261 D CA 1.289 55.341 54.000 0.087 0.000 0.827 261 D CB -0.063 40.774 40.800 0.060 0.000 0.966 261 D HN 0.182 nan 8.370 nan 0.000 0.456 262 K N 0.138 120.601 120.400 0.105 0.000 2.097 262 K HA -0.084 4.242 4.320 0.011 0.000 0.205 262 K C 2.112 178.838 176.600 0.210 0.000 1.050 262 K CA 0.273 56.655 56.287 0.157 0.000 0.938 262 K CB -0.209 32.271 32.500 -0.034 0.000 0.718 262 K HN 0.052 nan 8.250 nan 0.000 0.442 263 L N 1.288 122.596 121.223 0.142 0.000 1.990 263 L HA -0.137 4.210 4.340 0.011 0.000 0.213 263 L C 2.189 179.220 176.870 0.269 0.000 1.072 263 L CA 2.246 57.187 54.840 0.168 0.000 0.755 263 L CB -1.068 41.012 42.059 0.034 0.000 0.889 263 L HN 0.192 nan 8.230 nan 0.000 0.432 264 G N -0.859 108.096 108.800 0.258 0.000 2.446 264 G HA2 -0.281 3.685 3.960 0.011 0.000 0.217 264 G HA3 -0.281 3.685 3.960 0.011 0.000 0.217 264 G C 1.674 176.950 174.900 0.627 0.000 1.168 264 G CA 0.979 46.353 45.100 0.458 0.000 0.771 264 G HN 0.451 nan 8.290 nan 0.000 0.551 265 K N -0.165 120.531 120.400 0.493 0.000 2.057 265 K HA 0.055 4.382 4.320 0.011 0.000 0.207 265 K C 2.451 179.312 176.600 0.435 0.000 1.049 265 K CA 0.914 57.480 56.287 0.465 0.000 0.931 265 K CB -0.210 32.497 32.500 0.345 0.000 0.714 265 K HN 0.338 nan 8.250 nan 0.000 0.440 266 I N -0.154 120.676 120.570 0.433 0.000 2.252 266 I HA -0.228 3.949 4.170 0.011 0.000 0.245 266 I C 1.820 178.129 176.117 0.320 0.000 1.102 266 I CA 1.199 62.713 61.300 0.357 0.000 1.385 266 I CB -0.122 38.101 38.000 0.371 0.000 1.064 266 I HN 0.022 nan 8.210 nan 0.000 0.414 267 F N -0.530 119.583 119.950 0.273 0.000 2.367 267 F HA -0.142 4.390 4.527 0.008 0.000 0.298 267 F C 2.325 178.359 175.800 0.390 0.000 1.094 267 F CA 0.870 59.036 58.000 0.277 0.000 1.409 267 F CB -0.667 38.434 39.000 0.169 0.000 1.064 267 F HN 0.022 nan 8.300 nan 0.000 0.528 268 Y N 0.842 121.439 120.300 0.495 0.000 2.200 268 Y HA -0.199 4.358 4.550 0.011 0.000 0.290 268 Y C 2.730 178.685 175.900 0.092 0.000 1.137 268 Y CA 1.782 59.984 58.100 0.169 0.000 1.163 268 Y CB -0.378 37.945 38.460 -0.229 0.000 0.988 268 Y HN -0.087 nan 8.280 nan 0.000 0.518 269 R N 0.136 120.737 120.500 0.168 0.000 2.081 269 R HA -0.159 4.187 4.340 0.011 0.000 0.235 269 R C 2.367 178.687 176.300 0.033 0.000 1.131 269 R CA 1.304 57.441 56.100 0.062 0.000 0.960 269 R CB -0.550 29.846 30.300 0.160 0.000 0.856 269 R HN 0.443 nan 8.270 nan 0.000 0.436 270 A N 1.043 123.908 122.820 0.076 0.000 1.877 270 A HA -0.185 4.141 4.320 0.011 0.000 0.216 270 A C 2.044 179.634 177.584 0.010 0.000 1.186 270 A CA 1.377 53.454 52.037 0.067 0.000 0.620 270 A CB -0.693 18.229 19.000 -0.131 0.000 0.822 270 A HN 0.391 nan 8.150 nan 0.000 0.443 271 L N 0.361 121.568 121.223 -0.027 0.000 2.079 271 L HA -0.136 4.210 4.340 0.011 0.000 0.210 271 L C 2.537 179.304 176.870 -0.170 0.000 1.081 271 L CA 2.902 57.706 54.840 -0.060 0.000 0.752 271 L CB -0.569 41.465 42.059 -0.041 0.000 0.896 271 L HN 0.576 nan 8.230 nan 0.000 0.433 272 T N -5.122 109.243 114.554 -0.314 0.000 3.037 272 T HA 0.052 4.408 4.350 0.011 0.000 0.251 272 T C 1.523 176.066 174.700 -0.262 0.000 1.079 272 T CA 0.436 62.331 62.100 -0.340 0.000 1.067 272 T CB 0.071 68.603 68.868 -0.561 0.000 0.948 272 T HN 0.485 nan 8.240 nan 0.000 0.496 273 Q N -1.383 118.244 119.800 -0.289 0.000 2.245 273 Q HA 0.275 4.622 4.340 0.011 0.000 0.250 273 Q C 0.468 176.109 176.000 -0.598 0.000 0.830 273 Q CA 0.185 55.705 55.803 -0.472 0.000 0.950 273 Q CB 0.730 29.083 28.738 -0.641 0.000 1.124 273 Q HN 0.563 nan 8.270 nan 0.000 0.502 274 Y N -0.417 119.833 120.300 -0.082 0.000 2.640 274 Y HA 0.252 4.807 4.550 0.009 0.000 0.274 274 Y C 0.696 176.558 175.900 -0.063 0.000 1.164 274 Y CA -0.347 57.709 58.100 -0.072 0.000 1.189 274 Y CB 0.785 39.193 38.460 -0.085 0.000 1.333 274 Y HN -0.118 nan 8.280 nan 0.000 0.494 275 L N 1.477 122.749 121.223 0.080 0.000 2.452 275 L HA 0.312 4.658 4.340 0.011 0.000 0.267 275 L C 0.672 177.558 176.870 0.027 0.000 1.188 275 L CA 0.096 54.964 54.840 0.047 0.000 0.821 275 L CB 0.700 42.783 42.059 0.041 0.000 1.102 275 L HN 0.189 nan 8.230 nan 0.000 0.470 276 T N -1.947 112.626 114.554 0.032 0.000 2.888 276 T HA 0.422 4.778 4.350 0.011 0.000 0.288 276 T C -2.279 172.442 174.700 0.034 0.000 1.063 276 T CA -1.869 60.245 62.100 0.023 0.000 1.010 276 T CB 1.916 70.796 68.868 0.020 0.000 1.214 276 T HN 0.224 nan 8.240 nan 0.000 0.533 277 P HA -0.017 nan 4.420 nan 0.000 0.219 277 P C 1.165 178.496 177.300 0.051 0.000 1.146 277 P CA 1.268 64.393 63.100 0.041 0.000 0.808 277 P CB -0.104 31.613 31.700 0.029 0.000 0.779 278 T N -5.940 108.640 114.554 0.042 0.000 3.176 278 T HA 0.243 4.599 4.350 0.011 0.000 0.263 278 T C 0.582 175.312 174.700 0.050 0.000 1.021 278 T CA -0.372 61.754 62.100 0.043 0.000 0.905 278 T CB -0.658 68.227 68.868 0.028 0.000 1.057 278 T HN -0.191 nan 8.240 nan 0.000 0.558 279 S N 3.936 119.672 115.700 0.060 0.000 2.552 279 S HA 0.249 4.726 4.470 0.011 0.000 0.289 279 S C 0.664 175.326 174.600 0.103 0.000 1.304 279 S CA -0.489 57.751 58.200 0.067 0.000 1.063 279 S CB 0.110 63.352 63.200 0.069 0.000 0.848 279 S HN 0.868 nan 8.310 nan 0.000 0.499 280 N N 1.147 119.903 118.700 0.095 0.000 2.643 280 N HA 0.381 5.128 4.740 0.011 0.000 0.305 280 N C 0.389 176.064 175.510 0.275 0.000 1.283 280 N CA -0.810 52.326 53.050 0.145 0.000 0.946 280 N CB -0.250 38.270 38.487 0.056 0.000 1.149 280 N HN 0.289 nan 8.380 nan 0.000 0.600 281 F N -0.567 119.410 119.950 0.044 0.000 2.134 281 F HA -0.035 4.499 4.527 0.012 0.000 0.299 281 F C 2.711 178.459 175.800 -0.085 0.000 1.097 281 F CA 0.896 58.917 58.000 0.036 0.000 1.264 281 F CB -1.221 37.828 39.000 0.082 0.000 1.001 281 F HN 0.574 nan 8.300 nan 0.000 0.479 282 S N -0.482 115.254 115.700 0.061 0.000 2.383 282 S HA -0.227 4.250 4.470 0.011 0.000 0.229 282 S C 1.959 176.487 174.600 -0.120 0.000 1.030 282 S CA 1.434 59.584 58.200 -0.082 0.000 1.002 282 S CB -0.211 62.935 63.200 -0.089 0.000 0.829 282 S HN 0.495 nan 8.310 nan 0.000 0.467 283 Q N -0.162 119.603 119.800 -0.058 0.000 2.172 283 Q HA -0.009 4.338 4.340 0.011 0.000 0.200 283 Q C 2.148 178.072 176.000 -0.126 0.000 0.964 283 Q CA 1.163 56.918 55.803 -0.079 0.000 0.855 283 Q CB -0.227 28.499 28.738 -0.021 0.000 0.918 283 Q HN 0.515 nan 8.270 nan 0.000 0.444 284 L N 0.894 122.056 121.223 -0.102 0.000 2.056 284 L HA -0.157 4.189 4.340 0.011 0.000 0.207 284 L C 2.331 178.925 176.870 -0.460 0.000 1.078 284 L CA 1.712 56.446 54.840 -0.176 0.000 0.749 284 L CB -0.382 41.651 42.059 -0.042 0.000 0.901 284 L HN 0.034 nan 8.230 nan 0.000 0.433 285 R N -0.199 119.889 120.500 -0.687 0.000 2.083 285 R HA -0.191 4.156 4.340 0.011 0.000 0.237 285 R C 2.162 178.098 176.300 -0.607 0.000 1.137 285 R CA 1.657 57.078 56.100 -1.133 0.000 0.951 285 R CB -0.547 29.188 30.300 -0.942 0.000 0.851 285 R HN 0.507 nan 8.270 nan 0.000 0.434 286 A N 0.812 123.397 122.820 -0.391 0.000 1.883 286 A HA -0.138 4.188 4.320 0.011 0.000 0.217 286 A C 2.413 179.787 177.584 -0.349 0.000 1.186 286 A CA 1.877 53.734 52.037 -0.301 0.000 0.624 286 A CB -0.888 17.982 19.000 -0.217 0.000 0.822 286 A HN 0.593 nan 8.150 nan 0.000 0.444 287 A N -0.351 122.265 122.820 -0.339 0.000 1.933 287 A HA 0.169 4.495 4.320 0.011 0.000 0.218 287 A C 2.479 179.837 177.584 -0.376 0.000 1.175 287 A CA 2.100 53.910 52.037 -0.378 0.000 0.628 287 A CB -0.914 17.985 19.000 -0.168 0.000 0.814 287 A HN 1.060 nan 8.150 nan 0.000 0.444 288 A N -0.702 121.893 122.820 -0.375 0.000 1.929 288 A HA 0.084 4.410 4.320 0.011 0.000 0.216 288 A C 2.194 179.663 177.584 -0.192 0.000 1.176 288 A CA 1.533 53.382 52.037 -0.313 0.000 0.628 288 A CB -0.787 18.011 19.000 -0.336 0.000 0.816 288 A HN 0.348 nan 8.150 nan 0.000 0.444 289 V N -0.079 119.698 119.914 -0.228 0.000 2.343 289 V HA -0.275 3.851 4.120 0.011 0.000 0.247 289 V C 2.747 178.749 176.094 -0.154 0.000 1.051 289 V CA 2.370 64.585 62.300 -0.142 0.000 1.036 289 V CB -0.678 31.053 31.823 -0.153 0.000 0.654 289 V HN 0.699 nan 8.190 nan 0.000 0.451 290 Q N 0.218 119.849 119.800 -0.283 0.000 2.119 290 Q HA -0.129 4.218 4.340 0.011 0.000 0.201 290 Q C 2.330 178.192 176.000 -0.230 0.000 0.972 290 Q CA 2.058 57.662 55.803 -0.332 0.000 0.847 290 Q CB -0.402 27.959 28.738 -0.628 0.000 0.903 290 Q HN 0.601 nan 8.270 nan 0.000 0.433 291 S N 0.067 115.645 115.700 -0.204 0.000 2.370 291 S HA -0.157 4.319 4.470 0.011 0.000 0.226 291 S C 1.896 176.528 174.600 0.054 0.000 1.033 291 S CA 1.104 59.328 58.200 0.040 0.000 1.011 291 S CB -0.572 62.675 63.200 0.078 0.000 0.852 291 S HN 0.604 nan 8.310 nan 0.000 0.457 292 A N 0.954 123.815 122.820 0.068 0.000 1.969 292 A HA -0.061 4.265 4.320 0.011 0.000 0.218 292 A C 2.286 179.960 177.584 0.149 0.000 1.169 292 A CA 1.794 53.950 52.037 0.199 0.000 0.635 292 A CB -1.063 18.058 19.000 0.202 0.000 0.810 292 A HN 0.464 nan 8.150 nan 0.000 0.445 293 T N 0.285 114.869 114.554 0.049 0.000 2.777 293 T HA -0.102 4.254 4.350 0.011 0.000 0.266 293 T C 1.463 176.170 174.700 0.011 0.000 1.040 293 T CA 1.447 63.565 62.100 0.031 0.000 1.141 293 T CB -0.382 68.478 68.868 -0.012 0.000 0.868 293 T HN 0.457 nan 8.240 nan 0.000 0.444 294 D N 1.225 121.625 120.400 0.001 0.000 2.123 294 D HA -0.042 4.604 4.640 0.011 0.000 0.196 294 D C 1.991 178.239 176.300 -0.087 0.000 0.992 294 D CA 0.973 54.969 54.000 -0.006 0.000 0.833 294 D CB -0.300 40.530 40.800 0.051 0.000 0.954 294 D HN 0.325 nan 8.370 nan 0.000 0.455 295 L N -1.468 119.632 121.223 -0.205 0.000 2.209 295 L HA -0.050 4.297 4.340 0.011 0.000 0.207 295 L C 1.197 177.662 176.870 -0.676 0.000 1.094 295 L CA 0.747 55.257 54.840 -0.550 0.000 0.790 295 L CB 0.042 41.522 42.059 -0.965 0.000 0.932 295 L HN 0.043 nan 8.230 nan 0.000 0.447 296 Y N -0.962 119.360 120.300 0.037 0.000 2.610 296 Y HA 0.518 5.069 4.550 0.002 0.000 0.254 296 Y C 0.903 176.815 175.900 0.020 0.000 1.110 296 Y CA -0.296 57.821 58.100 0.029 0.000 1.238 296 Y CB 0.549 39.027 38.460 0.031 0.000 1.322 296 Y HN -0.002 nan 8.280 nan 0.000 0.547 297 G N 0.772 109.636 108.800 0.106 0.000 2.895 297 G HA2 -0.179 3.787 3.960 0.011 0.000 0.686 297 G HA3 -0.179 3.787 3.960 0.011 0.000 0.686 297 G C 0.714 175.654 174.900 0.068 0.000 1.108 297 G CA -0.074 45.068 45.100 0.070 0.000 0.761 297 G HN 0.464 nan 8.290 nan 0.000 0.611 298 S N -0.288 115.435 115.700 0.038 0.000 2.440 298 S HA -0.128 4.348 4.470 0.011 0.000 0.238 298 S C 2.198 176.814 174.600 0.027 0.000 1.010 298 S CA 2.640 60.855 58.200 0.025 0.000 0.972 298 S CB -0.280 62.926 63.200 0.009 0.000 0.774 298 S HN 2.349 nan 8.310 nan 0.000 0.501 299 T N -0.232 114.341 114.554 0.032 0.000 3.069 299 T HA 0.297 4.654 4.350 0.011 0.000 0.252 299 T C 0.736 175.454 174.700 0.029 0.000 1.053 299 T CA 0.161 62.276 62.100 0.025 0.000 0.964 299 T CB -0.346 68.534 68.868 0.020 0.000 1.005 299 T HN 0.527 nan 8.240 nan 0.000 0.532 300 S N 0.864 116.592 115.700 0.047 0.000 2.589 300 S HA 0.163 4.639 4.470 0.011 0.000 0.265 300 S C 1.297 175.907 174.600 0.017 0.000 1.342 300 S CA -0.399 57.827 58.200 0.045 0.000 1.005 300 S CB 1.162 64.419 63.200 0.095 0.000 0.909 300 S HN 0.259 nan 8.310 nan 0.000 0.555 301 Q N 0.774 120.568 119.800 -0.010 0.000 2.124 301 Q HA -0.141 4.206 4.340 0.011 0.000 0.202 301 Q C 1.674 177.648 176.000 -0.043 0.000 0.977 301 Q CA 2.188 57.972 55.803 -0.031 0.000 0.850 301 Q CB -0.603 28.104 28.738 -0.052 0.000 0.901 301 Q HN 0.875 nan 8.270 nan 0.000 0.429 302 E N -0.854 119.301 120.200 -0.076 0.000 2.051 302 E HA -0.126 4.230 4.350 0.011 0.000 0.192 302 E C 1.995 178.605 176.600 0.018 0.000 0.991 302 E CA 1.436 57.781 56.400 -0.091 0.000 0.799 302 E CB -0.312 29.227 29.700 -0.269 0.000 0.748 302 E HN 0.185 nan 8.360 nan 0.000 0.449 303 V N 0.906 120.852 119.914 0.054 0.000 2.343 303 V HA -0.294 3.832 4.120 0.011 0.000 0.247 303 V C 2.187 178.306 176.094 0.040 0.000 1.051 303 V CA 1.899 64.234 62.300 0.057 0.000 1.036 303 V CB -0.797 31.055 31.823 0.050 0.000 0.654 303 V HN 0.377 nan 8.190 nan 0.000 0.451 304 A N -0.825 122.010 122.820 0.024 0.000 1.898 304 A HA -0.189 4.137 4.320 0.011 0.000 0.216 304 A C 2.483 180.082 177.584 0.026 0.000 1.181 304 A CA 2.154 54.203 52.037 0.020 0.000 0.620 304 A CB -0.625 18.381 19.000 0.009 0.000 0.819 304 A HN 0.498 nan 8.150 nan 0.000 0.442 305 S N -0.468 115.239 115.700 0.013 0.000 2.368 305 S HA -0.111 4.365 4.470 0.011 0.000 0.224 305 S C 1.904 176.532 174.600 0.047 0.000 1.029 305 S CA 1.313 59.517 58.200 0.006 0.000 0.988 305 S CB -0.402 62.781 63.200 -0.029 0.000 0.838 305 S HN 0.345 nan 8.310 nan 0.000 0.462 306 V N 2.031 122.000 119.914 0.091 0.000 2.287 306 V HA -0.238 3.889 4.120 0.011 0.000 0.248 306 V C 2.245 178.491 176.094 0.253 0.000 1.053 306 V CA 1.737 64.155 62.300 0.196 0.000 1.027 306 V CB -0.572 31.370 31.823 0.198 0.000 0.646 306 V HN 0.438 nan 8.190 nan 0.000 0.447 307 K N -0.365 120.123 120.400 0.147 0.000 2.057 307 K HA -0.223 4.104 4.320 0.011 0.000 0.207 307 K C 2.290 178.970 176.600 0.132 0.000 1.049 307 K CA 1.642 58.008 56.287 0.133 0.000 0.931 307 K CB -0.266 32.271 32.500 0.060 0.000 0.714 307 K HN 0.540 nan 8.250 nan 0.000 0.440 308 Q N 0.218 120.069 119.800 0.085 0.000 2.096 308 Q HA -0.181 4.165 4.340 0.011 0.000 0.204 308 Q C 2.203 178.241 176.000 0.062 0.000 0.982 308 Q CA 1.682 57.522 55.803 0.063 0.000 0.850 308 Q CB -0.241 28.516 28.738 0.031 0.000 0.901 308 Q HN 0.370 nan 8.270 nan 0.000 0.422 309 A N 0.177 123.019 122.820 0.036 0.000 1.898 309 A HA -0.145 4.182 4.320 0.011 0.000 0.216 309 A C 1.765 179.288 177.584 -0.101 0.000 1.181 309 A CA 1.104 53.102 52.037 -0.066 0.000 0.620 309 A CB -0.678 18.224 19.000 -0.164 0.000 0.819 309 A HN 0.309 nan 8.150 nan 0.000 0.442 310 F N 0.596 120.561 119.950 0.024 0.000 2.186 310 F HA -0.117 4.415 4.527 0.009 0.000 0.299 310 F C 2.048 177.851 175.800 0.006 0.000 1.090 310 F CA 1.491 59.495 58.000 0.005 0.000 1.307 310 F CB -0.247 38.742 39.000 -0.018 0.000 1.019 310 F HN 0.190 nan 8.300 nan 0.000 0.489 311 D N 0.190 120.692 120.400 0.171 0.000 2.123 311 D HA -0.184 4.462 4.640 0.011 0.000 0.196 311 D C 2.346 178.722 176.300 0.126 0.000 0.992 311 D CA 1.487 55.557 54.000 0.117 0.000 0.833 311 D CB -0.621 40.237 40.800 0.097 0.000 0.954 311 D HN 0.237 nan 8.370 nan 0.000 0.455 312 A N 0.512 123.417 122.820 0.143 0.000 1.972 312 A HA -0.113 4.213 4.320 0.011 0.000 0.219 312 A C 2.161 179.948 177.584 0.339 0.000 1.169 312 A CA 1.616 53.798 52.037 0.242 0.000 0.635 312 A CB -0.429 18.725 19.000 0.256 0.000 0.810 312 A HN 0.256 nan 8.150 nan 0.000 0.446 313 V N -3.897 116.121 119.914 0.172 0.000 3.514 313 V HA 0.539 4.666 4.120 0.011 0.000 0.301 313 V C 1.183 177.063 176.094 -0.356 0.000 1.346 313 V CA 0.491 62.838 62.300 0.077 0.000 1.156 313 V CB -0.921 30.938 31.823 0.060 0.000 1.029 313 V HN 1.443 nan 8.190 nan 0.000 0.428 314 G N 0.050 108.684 108.800 -0.278 0.000 2.147 314 G HA2 -0.194 3.772 3.960 0.011 0.000 0.244 314 G HA3 -0.194 3.772 3.960 0.011 0.000 0.244 314 G C -0.040 174.772 174.900 -0.147 0.000 1.005 314 G CA 0.132 45.035 45.100 -0.328 0.000 0.713 314 G HN 0.877 nan 8.290 nan 0.000 0.515 315 V N 1.486 121.371 119.914 -0.047 0.000 2.347 315 V HA 0.550 4.677 4.120 0.011 0.000 0.280 315 V C 0.357 176.428 176.094 -0.038 0.000 1.021 315 V CA -0.709 61.544 62.300 -0.078 0.000 0.847 315 V CB 1.568 33.482 31.823 0.153 0.000 0.990 315 V HN 0.247 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.325 120.400 -0.124 0.000 2.780 316 K HA 0.000 4.326 4.320 0.011 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 316 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543