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 1os0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM 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 0.000 176.094 176.117 -0.038 0.000 1.063 1 I CA 0.000 61.225 61.300 -0.124 0.000 1.566 1 I CB 0.000 37.766 38.000 -0.389 0.000 1.214 2 T N 3.885 118.415 114.554 -0.041 0.000 2.817 2 T HA 0.703 5.053 4.350 0.000 0.000 0.293 2 T C 0.323 175.014 174.700 -0.015 0.000 0.964 2 T CA -0.142 61.951 62.100 -0.010 0.000 1.085 2 T CB 1.639 70.502 68.868 -0.007 0.000 0.921 2 T HN 0.976 nan 8.240 nan 0.000 0.502 3 G N 1.698 110.506 108.800 0.014 0.000 2.427 3 G HA2 0.495 4.455 3.960 0.000 0.000 0.306 3 G HA3 0.495 4.455 3.960 0.000 0.000 0.306 3 G C -1.207 173.736 174.900 0.072 0.000 1.280 3 G CA -0.767 44.349 45.100 0.028 0.000 0.837 3 G HN 0.565 nan 8.290 nan 0.000 0.482 4 T N 1.435 116.064 114.554 0.125 0.000 2.767 4 T HA 0.573 4.923 4.350 0.000 0.000 0.288 4 T C 0.412 175.208 174.700 0.160 0.000 0.963 4 T CA -0.111 62.076 62.100 0.144 0.000 1.019 4 T CB 1.265 70.247 68.868 0.190 0.000 0.923 4 T HN 0.518 nan 8.240 nan 0.000 0.468 5 S N 2.702 118.469 115.700 0.113 0.000 2.549 5 S HA 0.443 4.913 4.470 0.000 0.000 0.283 5 S C 0.592 175.267 174.600 0.125 0.000 1.320 5 S CA -0.327 57.938 58.200 0.108 0.000 1.058 5 S CB 0.753 63.990 63.200 0.062 0.000 0.882 5 S HN 0.823 nan 8.310 nan 0.000 0.498 6 T N 1.544 116.186 114.554 0.147 0.000 2.645 6 T HA 0.598 4.948 4.350 0.000 0.000 0.300 6 T C -1.776 172.993 174.700 0.114 0.000 1.210 6 T CA -0.509 61.675 62.100 0.139 0.000 1.034 6 T CB 0.960 69.951 68.868 0.205 0.000 1.537 6 T HN 0.305 nan 8.240 nan 0.000 0.492 7 V N 1.418 121.384 119.914 0.086 0.000 2.577 7 V HA 0.772 4.892 4.120 0.000 0.000 0.303 7 V C 0.721 176.843 176.094 0.045 0.000 1.042 7 V CA -0.358 61.979 62.300 0.061 0.000 0.872 7 V CB 1.295 33.143 31.823 0.042 0.000 0.998 7 V HN 1.099 nan 8.190 nan 0.000 0.423 8 G N 2.054 110.889 108.800 0.058 0.000 2.601 8 G HA2 0.718 4.679 3.960 0.000 0.000 0.317 8 G HA3 0.718 4.679 3.960 0.000 0.000 0.317 8 G C -1.303 173.621 174.900 0.040 0.000 1.246 8 G CA -0.743 44.405 45.100 0.080 0.000 1.012 8 G HN 0.736 nan 8.290 nan 0.000 0.494 9 V N -0.686 119.259 119.914 0.052 0.000 2.789 9 V HA 0.947 5.067 4.120 0.000 0.000 0.311 9 V C 0.201 176.137 176.094 -0.262 0.000 1.073 9 V CA 0.575 62.840 62.300 -0.059 0.000 0.921 9 V CB 1.666 33.506 31.823 0.028 0.000 1.009 9 V HN 1.496 nan 8.190 nan 0.000 0.426 10 G N 4.784 113.320 108.800 -0.440 0.000 2.706 10 G HA2 0.628 4.588 3.960 0.000 0.000 0.307 10 G HA3 0.628 4.588 3.960 0.000 0.000 0.307 10 G C -1.712 172.856 174.900 -0.553 0.000 1.307 10 G CA -0.936 43.703 45.100 -0.768 0.000 0.790 10 G HN 0.817 nan 8.290 nan 0.000 0.503 11 R N -0.433 119.829 120.500 -0.396 0.000 2.561 11 R HA 0.606 4.946 4.340 0.000 0.000 0.297 11 R C 0.358 176.570 176.300 -0.147 0.000 0.969 11 R CA -0.247 55.770 56.100 -0.139 0.000 0.879 11 R CB 1.596 31.953 30.300 0.095 0.000 1.178 11 R HN 0.831 nan 8.270 nan 0.000 0.445 12 G N 0.912 109.618 108.800 -0.157 0.000 2.525 12 G HA2 0.188 4.148 3.960 0.000 0.000 0.287 12 G HA3 0.188 4.148 3.960 0.000 0.000 0.287 12 G C 0.860 175.716 174.900 -0.073 0.000 1.350 12 G CA -0.596 44.406 45.100 -0.163 0.000 1.039 12 G HN 0.403 nan 8.290 nan 0.000 0.513 13 V N -0.049 119.831 119.914 -0.057 0.000 2.380 13 V HA -0.148 3.972 4.120 0.000 0.000 0.251 13 V C 2.494 178.598 176.094 0.016 0.000 1.063 13 V CA 1.453 63.748 62.300 -0.009 0.000 1.055 13 V CB -0.583 31.242 31.823 0.004 0.000 0.657 13 V HN 0.455 nan 8.190 nan 0.000 0.455 14 L N 0.058 121.289 121.223 0.014 0.000 2.612 14 L HA 0.313 4.654 4.340 0.000 0.000 0.230 14 L C 1.679 178.557 176.870 0.014 0.000 1.140 14 L CA 0.764 55.616 54.840 0.021 0.000 0.896 14 L CB -0.430 41.645 42.059 0.026 0.000 1.065 14 L HN 0.563 nan 8.230 nan 0.000 0.447 15 G N 0.633 109.440 108.800 0.011 0.000 2.157 15 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 15 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 15 G C -0.032 174.877 174.900 0.016 0.000 0.979 15 G CA 0.267 45.381 45.100 0.024 0.000 0.650 15 G HN 0.540 nan 8.290 nan 0.000 0.529 16 D N 0.136 120.526 120.400 -0.017 0.000 2.302 16 D HA 0.414 5.054 4.640 0.000 0.000 0.248 16 D C 0.234 176.494 176.300 -0.066 0.000 1.094 16 D CA -0.382 53.595 54.000 -0.038 0.000 0.897 16 D CB 1.140 41.905 40.800 -0.059 0.000 1.200 16 D HN 0.431 nan 8.370 nan 0.000 0.429 17 Q N 1.099 120.877 119.800 -0.036 0.000 2.261 17 Q HA 0.257 4.598 4.340 0.000 0.000 0.252 17 Q C -0.536 175.381 176.000 -0.138 0.000 0.915 17 Q CA -0.573 55.211 55.803 -0.031 0.000 0.915 17 Q CB 0.714 29.499 28.738 0.079 0.000 1.204 17 Q HN 0.555 nan 8.270 nan 0.000 0.421 18 K N 2.235 122.507 120.400 -0.214 0.000 2.556 18 K HA 0.434 4.754 4.320 0.000 0.000 0.274 18 K C -1.283 175.197 176.600 -0.201 0.000 0.966 18 K CA -0.970 55.145 56.287 -0.287 0.000 0.865 18 K CB 1.002 33.114 32.500 -0.645 0.000 1.444 18 K HN 0.465 nan 8.250 nan 0.000 0.433 19 N N 1.263 119.902 118.700 -0.101 0.000 2.509 19 N HA 0.530 5.270 4.740 0.000 0.000 0.287 19 N C -0.229 175.299 175.510 0.029 0.000 1.121 19 N CA -0.447 52.587 53.050 -0.027 0.000 0.977 19 N CB 1.068 39.567 38.487 0.021 0.000 1.167 19 N HN 0.598 nan 8.380 nan 0.000 0.476 20 I N -1.943 118.626 120.570 -0.000 0.000 2.769 20 I HA 0.464 4.634 4.170 0.000 0.000 0.298 20 I C -0.655 175.487 176.117 0.042 0.000 1.128 20 I CA -1.095 60.224 61.300 0.033 0.000 1.031 20 I CB 1.848 39.801 38.000 -0.078 0.000 1.235 20 I HN 0.152 nan 8.210 nan 0.000 0.423 21 N N 3.060 121.809 118.700 0.081 0.000 2.420 21 N HA 0.447 5.187 4.740 0.000 0.000 0.262 21 N C -0.368 175.234 175.510 0.153 0.000 1.144 21 N CA -0.111 52.990 53.050 0.084 0.000 0.952 21 N CB 1.006 39.501 38.487 0.014 0.000 1.081 21 N HN 0.862 nan 8.380 nan 0.000 0.480 22 T N -1.233 113.396 114.554 0.125 0.000 2.888 22 T HA 0.601 4.951 4.350 0.000 0.000 0.288 22 T C -0.319 174.505 174.700 0.208 0.000 1.063 22 T CA -0.796 61.400 62.100 0.161 0.000 1.010 22 T CB 1.761 70.775 68.868 0.244 0.000 1.214 22 T HN 0.148 nan 8.240 nan 0.000 0.533 23 T N 1.365 116.084 114.554 0.274 0.000 2.881 23 T HA 0.469 4.819 4.350 0.000 0.000 0.290 23 T C -1.916 173.001 174.700 0.361 0.000 1.000 23 T CA -0.469 61.791 62.100 0.266 0.000 0.978 23 T CB 0.956 69.927 68.868 0.170 0.000 0.997 23 T HN 0.635 nan 8.240 nan 0.000 0.443 24 Y N 2.260 122.650 120.300 0.150 0.000 2.328 24 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 24 Y C 0.040 175.946 175.900 0.010 0.000 1.008 24 Y CA -0.604 57.478 58.100 -0.030 0.000 1.129 24 Y CB 1.296 39.673 38.460 -0.138 0.000 1.185 24 Y HN 0.587 nan 8.280 nan 0.000 0.476 25 S N 4.654 119.899 115.700 -0.757 0.000 2.612 25 S HA 0.332 4.802 4.470 0.000 0.000 0.167 25 S C 0.020 174.317 174.600 -0.505 0.000 0.961 25 S CA 0.309 58.159 58.200 -0.584 0.000 1.085 25 S CB -0.421 62.695 63.200 -0.141 0.000 1.477 25 S HN 1.035 nan 8.310 nan 0.000 0.413 26 T N 1.717 115.734 114.554 -0.893 0.000 13.029 26 T HA -0.250 4.100 4.350 0.000 0.000 0.417 26 T C -0.049 174.333 174.700 -0.530 0.000 1.457 26 T CA 2.031 63.821 62.100 -0.516 0.000 2.388 26 T CB -1.475 67.249 68.868 -0.240 0.000 2.799 26 T HN 0.657 nan 8.240 nan 0.000 0.661 27 Y N -0.148 119.931 120.300 -0.368 0.000 2.488 27 Y HA 0.614 5.164 4.550 0.000 0.000 0.325 27 Y C -0.011 175.609 175.900 -0.466 0.000 1.204 27 Y CA -1.091 56.774 58.100 -0.393 0.000 1.229 27 Y CB 0.750 38.854 38.460 -0.593 0.000 1.274 27 Y HN 0.240 nan 8.280 nan 0.000 0.493 28 Y N 0.825 121.178 120.300 0.088 0.000 2.326 28 Y HA 0.360 4.910 4.550 0.000 0.000 0.337 28 Y C -0.980 174.929 175.900 0.015 0.000 1.023 28 Y CA -0.727 57.478 58.100 0.176 0.000 1.143 28 Y CB 0.337 38.949 38.460 0.253 0.000 1.183 28 Y HN 0.388 nan 8.280 nan 0.000 0.485 29 Y N 2.162 122.662 120.300 0.334 0.000 2.457 29 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 29 Y C -0.065 175.895 175.900 0.100 0.000 1.119 29 Y CA -1.195 57.033 58.100 0.215 0.000 1.143 29 Y CB 1.200 39.727 38.460 0.111 0.000 1.230 29 Y HN 0.404 nan 8.280 nan 0.000 0.469 30 L N 3.410 124.717 121.223 0.140 0.000 2.384 30 L HA 0.214 4.554 4.340 0.000 0.000 0.258 30 L C -0.343 176.393 176.870 -0.222 0.000 1.266 30 L CA 0.279 54.900 54.840 -0.364 0.000 1.162 30 L CB -0.325 41.377 42.059 -0.596 0.000 1.375 30 L HN 0.566 nan 8.230 nan 0.000 0.420 31 Q N 1.821 121.578 119.800 -0.072 0.000 2.275 31 Q HA 0.180 4.520 4.340 0.000 0.000 0.266 31 Q C -1.461 174.502 176.000 -0.062 0.000 1.002 31 Q CA -0.696 55.031 55.803 -0.128 0.000 0.761 31 Q CB 2.283 30.940 28.738 -0.135 0.000 1.255 31 Q HN 0.259 nan 8.270 nan 0.000 0.446 32 D N 3.038 123.367 120.400 -0.119 0.000 2.396 32 D HA 0.190 4.830 4.640 0.000 0.000 0.225 32 D C -0.065 176.099 176.300 -0.227 0.000 1.121 32 D CA -0.211 53.706 54.000 -0.139 0.000 0.853 32 D CB 0.919 41.561 40.800 -0.264 0.000 1.043 32 D HN 0.548 nan 8.370 nan 0.000 0.500 33 N N 1.813 120.431 118.700 -0.136 0.000 2.336 33 N HA -0.064 4.676 4.740 0.000 0.000 0.189 33 N C 1.304 176.752 175.510 -0.104 0.000 1.113 33 N CA 0.322 53.301 53.050 -0.118 0.000 0.858 33 N CB 0.451 38.908 38.487 -0.050 0.000 0.970 33 N HN 0.522 nan 8.380 nan 0.000 0.471 34 T N -2.151 112.332 114.554 -0.118 0.000 3.100 34 T HA 0.182 4.532 4.350 0.000 0.000 0.253 34 T C 0.754 175.366 174.700 -0.148 0.000 1.118 34 T CA 0.091 62.133 62.100 -0.097 0.000 1.058 34 T CB 0.255 69.079 68.868 -0.072 0.000 0.953 34 T HN -0.021 nan 8.240 nan 0.000 0.515 35 R N 0.864 121.199 120.500 -0.275 0.000 2.435 35 R HA 0.553 4.893 4.340 0.000 0.000 0.308 35 R C 1.139 177.152 176.300 -0.477 0.000 0.975 35 R CA -0.169 55.614 56.100 -0.528 0.000 0.867 35 R CB 1.404 31.116 30.300 -0.980 0.000 1.171 35 R HN 0.329 nan 8.270 nan 0.000 0.470 36 G N 2.778 111.470 108.800 -0.180 0.000 2.627 36 G HA2 -0.370 3.590 3.960 0.000 0.000 0.312 36 G HA3 -0.370 3.590 3.960 0.000 0.000 0.312 36 G C 0.161 175.044 174.900 -0.028 0.000 1.299 36 G CA 0.550 45.646 45.100 -0.007 0.000 0.989 36 G HN 0.654 nan 8.290 nan 0.000 0.547 37 D N 2.907 123.315 120.400 0.014 0.000 2.319 37 D HA 0.439 5.079 4.640 0.000 0.000 0.230 37 D C 1.237 177.623 176.300 0.142 0.000 1.094 37 D CA 1.798 55.842 54.000 0.073 0.000 0.856 37 D CB -0.244 40.610 40.800 0.091 0.000 0.915 37 D HN 1.628 nan 8.370 nan 0.000 0.517 38 G N 0.371 109.165 108.800 -0.010 0.000 2.539 38 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 38 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 38 G C -0.982 173.806 174.900 -0.187 0.000 1.258 38 G CA -1.006 43.976 45.100 -0.197 0.000 0.846 38 G HN 0.115 nan 8.290 nan 0.000 0.647 39 I N 0.581 120.899 120.570 -0.420 0.000 2.389 39 I HA 0.577 4.747 4.170 0.000 0.000 0.288 39 I C -0.655 175.291 176.117 -0.285 0.000 0.999 39 I CA -0.657 60.522 61.300 -0.201 0.000 1.129 39 I CB 1.445 39.284 38.000 -0.268 0.000 1.288 39 I HN 0.323 nan 8.210 nan 0.000 0.444 40 F N 3.393 123.444 119.950 0.169 0.000 2.493 40 F HA 0.508 5.035 4.527 0.000 0.000 0.329 40 F C 0.266 176.153 175.800 0.145 0.000 1.126 40 F CA -0.626 57.446 58.000 0.120 0.000 0.937 40 F CB 2.153 41.229 39.000 0.128 0.000 1.146 40 F HN 0.210 nan 8.300 nan 0.000 0.442 41 T N 2.805 117.440 114.554 0.136 0.000 2.824 41 T HA 0.546 4.896 4.350 0.000 0.000 0.282 41 T C -1.306 173.440 174.700 0.077 0.000 0.993 41 T CA -0.647 61.553 62.100 0.168 0.000 0.967 41 T CB 0.725 69.638 68.868 0.074 0.000 0.960 41 T HN 0.254 nan 8.240 nan 0.000 0.441 42 Y N 0.957 121.439 120.300 0.302 0.000 2.468 42 Y HA 0.480 5.030 4.550 -0.000 0.000 0.342 42 Y C 0.167 176.313 175.900 0.409 0.000 1.021 42 Y CA -1.345 56.950 58.100 0.325 0.000 1.079 42 Y CB 1.241 39.824 38.460 0.205 0.000 1.226 42 Y HN 0.477 nan 8.280 nan 0.000 0.460 43 D N 1.194 121.908 120.400 0.523 0.000 2.313 43 D HA 0.408 5.048 4.640 0.000 0.000 0.239 43 D C 0.252 176.705 176.300 0.254 0.000 1.142 43 D CA -0.086 54.148 54.000 0.390 0.000 0.847 43 D CB 1.557 42.348 40.800 -0.015 0.000 1.082 43 D HN 0.676 nan 8.370 nan 0.000 0.480 44 A N 3.966 126.941 122.820 0.259 0.000 2.218 44 A HA 0.069 4.389 4.320 0.000 0.000 0.209 44 A C 0.918 178.563 177.584 0.102 0.000 1.168 44 A CA 0.077 52.221 52.037 0.179 0.000 0.804 44 A CB -0.372 18.765 19.000 0.228 0.000 0.834 44 A HN 0.753 nan 8.150 nan 0.000 0.482 45 K N -2.310 118.119 120.400 0.047 0.000 3.071 45 K HA -0.278 4.042 4.320 0.000 0.000 0.265 45 K C -0.436 176.104 176.600 -0.100 0.000 1.060 45 K CA 0.702 56.909 56.287 -0.134 0.000 0.767 45 K CB -2.167 30.288 32.500 -0.074 0.000 1.241 45 K HN 0.569 nan 8.250 nan 0.000 0.486 46 Y N -3.395 116.989 120.300 0.140 0.000 4.907 46 Y HA -0.349 4.201 4.550 -0.000 0.000 0.246 46 Y C 0.718 176.603 175.900 -0.025 0.000 0.968 46 Y CA 1.310 59.452 58.100 0.071 0.000 1.961 46 Y CB -1.951 36.550 38.460 0.067 0.000 1.487 46 Y HN 0.341 nan 8.280 nan 0.000 0.575 47 R N -0.470 120.073 120.500 0.073 0.000 2.843 47 R HA 0.686 5.026 4.340 0.000 0.000 0.232 47 R C 1.297 177.494 176.300 -0.171 0.000 1.305 47 R CA 0.190 56.272 56.100 -0.030 0.000 1.096 47 R CB 0.602 30.907 30.300 0.008 0.000 1.455 47 R HN 0.179 nan 8.270 nan 0.000 0.520 48 T N -3.444 111.010 114.554 -0.166 0.000 3.084 48 T HA 0.039 4.389 4.350 0.000 0.000 0.270 48 T C 0.491 175.236 174.700 0.074 0.000 1.008 48 T CA -0.450 61.537 62.100 -0.188 0.000 0.900 48 T CB -0.038 68.688 68.868 -0.236 0.000 1.084 48 T HN 0.654 nan 8.240 nan 0.000 0.538 49 T N 1.631 116.208 114.554 0.037 0.000 2.869 49 T HA 0.685 5.035 4.350 0.000 0.000 0.295 49 T C -0.225 174.507 174.700 0.054 0.000 0.987 49 T CA -0.718 61.408 62.100 0.042 0.000 1.109 49 T CB 0.973 69.850 68.868 0.015 0.000 0.932 49 T HN 0.292 nan 8.240 nan 0.000 0.518 50 L N 3.874 125.109 121.223 0.019 0.000 2.341 50 L HA 0.465 4.805 4.340 0.000 0.000 0.267 50 L C -1.043 175.760 176.870 -0.112 0.000 1.009 50 L CA -2.275 52.544 54.840 -0.036 0.000 0.819 50 L CB 2.381 44.407 42.059 -0.054 0.000 1.323 50 L HN 0.541 nan 8.230 nan 0.000 0.425 51 P HA 0.162 nan 4.420 nan 0.000 0.240 51 P C 0.542 177.768 177.300 -0.124 0.000 1.190 51 P CA 0.699 63.606 63.100 -0.321 0.000 0.781 51 P CB 0.808 31.968 31.700 -0.900 0.000 0.931 52 G N -0.084 108.696 108.800 -0.032 0.000 2.482 52 G HA2 -0.138 3.822 3.960 0.000 0.000 0.214 52 G HA3 -0.138 3.822 3.960 0.000 0.000 0.214 52 G C -0.876 174.141 174.900 0.195 0.000 1.271 52 G CA -0.361 44.795 45.100 0.093 0.000 0.944 52 G HN 0.222 nan 8.290 nan 0.000 0.568 53 S N -0.008 115.835 115.700 0.238 0.000 2.442 53 S HA 0.549 5.019 4.470 0.000 0.000 0.297 53 S C 0.296 175.073 174.600 0.294 0.000 1.131 53 S CA -0.380 57.955 58.200 0.224 0.000 1.092 53 S CB 1.460 64.690 63.200 0.051 0.000 0.998 53 S HN 1.170 nan 8.310 nan 0.000 0.478 54 L N 5.049 126.402 121.223 0.217 0.000 2.601 54 L HA 0.040 4.380 4.340 0.000 0.000 0.277 54 L C 0.035 176.994 176.870 0.148 0.000 1.219 54 L CA 0.270 55.064 54.840 -0.076 0.000 0.915 54 L CB 0.031 42.039 42.059 -0.085 0.000 1.160 54 L HN 0.726 nan 8.230 nan 0.000 0.494 55 W N 7.144 128.440 121.300 -0.007 0.000 2.397 55 W HA 0.376 5.037 4.660 0.001 0.000 0.327 55 W C -0.457 176.100 176.519 0.063 0.000 1.421 55 W CA -0.099 57.278 57.345 0.052 0.000 1.288 55 W CB 0.423 29.894 29.460 0.018 0.000 1.312 55 W HN 0.752 nan 8.180 nan 0.000 0.559 56 A N 5.168 127.901 122.820 -0.145 0.000 2.365 56 A HA 0.500 4.820 4.320 0.000 0.000 0.318 56 A C -1.506 175.973 177.584 -0.176 0.000 1.091 56 A CA -0.592 51.236 52.037 -0.347 0.000 0.763 56 A CB 1.739 20.255 19.000 -0.807 0.000 1.248 56 A HN 0.604 nan 8.150 nan 0.000 0.442 57 D N 0.723 121.146 120.400 0.039 0.000 2.819 57 D HA 0.600 5.240 4.640 0.000 0.000 0.232 57 D C 0.630 177.086 176.300 0.261 0.000 1.160 57 D CA 0.170 54.237 54.000 0.112 0.000 0.858 57 D CB 1.985 42.761 40.800 -0.041 0.000 1.610 57 D HN 0.487 nan 8.370 nan 0.000 0.481 58 A N 2.521 125.467 122.820 0.210 0.000 2.016 58 A HA 0.036 4.356 4.320 0.000 0.000 0.217 58 A C 1.033 178.763 177.584 0.243 0.000 1.162 58 A CA 1.353 53.533 52.037 0.239 0.000 0.662 58 A CB -0.055 19.025 19.000 0.133 0.000 0.812 58 A HN 0.669 nan 8.150 nan 0.000 0.450 59 D N -3.940 116.489 120.400 0.049 0.000 2.527 59 D HA 0.075 4.715 4.640 0.000 0.000 0.224 59 D C 0.310 176.359 176.300 -0.419 0.000 1.217 59 D CA 0.121 54.076 54.000 -0.074 0.000 0.819 59 D CB -0.675 40.085 40.800 -0.067 0.000 1.061 59 D HN 0.095 nan 8.370 nan 0.000 0.515 60 N N 0.196 118.542 118.700 -0.589 0.000 2.782 60 N HA -0.196 4.544 4.740 0.000 0.000 0.251 60 N C -1.164 174.107 175.510 -0.398 0.000 1.101 60 N CA 0.773 53.436 53.050 -0.645 0.000 0.764 60 N CB -1.153 36.683 38.487 -1.086 0.000 1.122 60 N HN 0.544 nan 8.380 nan 0.000 0.561 61 Q N -0.527 118.961 119.800 -0.521 0.000 2.331 61 Q HA 0.454 4.794 4.340 0.000 0.000 0.267 61 Q C -0.786 174.912 176.000 -0.502 0.000 1.006 61 Q CA -0.444 55.197 55.803 -0.269 0.000 0.818 61 Q CB 0.819 29.573 28.738 0.027 0.000 1.276 61 Q HN 0.233 nan 8.270 nan 0.000 0.450 62 F N 2.158 121.905 119.950 -0.337 0.000 2.471 62 F HA 0.322 4.849 4.527 -0.000 0.000 0.318 62 F C -0.151 175.417 175.800 -0.387 0.000 1.308 62 F CA -0.336 57.506 58.000 -0.263 0.000 1.162 62 F CB 0.326 39.156 39.000 -0.284 0.000 1.383 62 F HN 0.558 nan 8.300 nan 0.000 0.552 63 F N 0.603 120.616 119.950 0.105 0.000 2.695 63 F HA 0.432 4.959 4.527 -0.000 0.000 0.303 63 F C 1.422 177.275 175.800 0.089 0.000 1.091 63 F CA -0.462 57.583 58.000 0.075 0.000 1.300 63 F CB -0.179 38.842 39.000 0.035 0.000 1.071 63 F HN 0.192 nan 8.300 nan 0.000 0.578 64 A N 0.202 123.170 122.820 0.247 0.000 2.351 64 A HA 0.365 4.685 4.320 0.000 0.000 0.257 64 A C 1.560 179.286 177.584 0.237 0.000 1.087 64 A CA 0.350 52.526 52.037 0.232 0.000 0.798 64 A CB 0.259 19.404 19.000 0.242 0.000 1.033 64 A HN 0.333 nan 8.150 nan 0.000 0.488 65 S N 0.902 116.737 115.700 0.225 0.000 2.368 65 S HA -0.260 4.210 4.470 0.000 0.000 0.225 65 S C 1.702 176.475 174.600 0.288 0.000 1.030 65 S CA 1.830 60.160 58.200 0.216 0.000 0.999 65 S CB -0.825 62.489 63.200 0.190 0.000 0.844 65 S HN 0.827 nan 8.310 nan 0.000 0.459 66 Y N 2.849 123.290 120.300 0.235 0.000 2.333 66 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 66 Y C 1.467 177.668 175.900 0.501 0.000 1.144 66 Y CA 1.690 59.994 58.100 0.339 0.000 1.228 66 Y CB -0.366 38.225 38.460 0.219 0.000 0.985 66 Y HN 0.241 nan 8.280 nan 0.000 0.542 67 D N -0.366 120.298 120.400 0.441 0.000 2.234 67 D HA -0.074 4.566 4.640 0.000 0.000 0.205 67 D C 2.270 178.516 176.300 -0.090 0.000 0.962 67 D CA 1.022 55.172 54.000 0.249 0.000 0.855 67 D CB -0.450 40.528 40.800 0.298 0.000 0.951 67 D HN 0.446 nan 8.370 nan 0.000 0.500 68 A N 1.884 124.689 122.820 -0.026 0.000 1.873 68 A HA -0.151 4.169 4.320 0.000 0.000 0.218 68 A C -0.224 177.233 177.584 -0.211 0.000 1.193 68 A CA 1.518 53.493 52.037 -0.103 0.000 0.629 68 A CB -1.554 17.435 19.000 -0.018 0.000 0.826 68 A HN 0.201 nan 8.150 nan 0.000 0.447 69 P HA -0.014 nan 4.420 nan 0.000 0.221 69 P C 1.522 178.575 177.300 -0.411 0.000 1.150 69 P CA 1.613 64.524 63.100 -0.316 0.000 0.800 69 P CB -0.090 31.373 31.700 -0.395 0.000 0.787 70 A N -0.421 122.059 122.820 -0.567 0.000 1.897 70 A HA -0.105 4.215 4.320 0.000 0.000 0.215 70 A C 2.306 179.542 177.584 -0.580 0.000 1.181 70 A CA 1.455 53.056 52.037 -0.726 0.000 0.620 70 A CB -1.643 16.416 19.000 -1.568 0.000 0.821 70 A HN -0.001 nan 8.150 nan 0.000 0.443 71 V N 0.799 120.375 119.914 -0.563 0.000 2.252 71 V HA -0.295 3.825 4.120 0.000 0.000 0.249 71 V C 2.240 178.113 176.094 -0.368 0.000 1.056 71 V CA 2.515 64.527 62.300 -0.480 0.000 1.022 71 V CB -0.801 30.770 31.823 -0.420 0.000 0.641 71 V HN 0.497 nan 8.190 nan 0.000 0.445 72 D N -0.094 120.083 120.400 -0.371 0.000 2.144 72 D HA -0.064 4.576 4.640 0.000 0.000 0.200 72 D C 2.206 178.334 176.300 -0.286 0.000 0.978 72 D CA 1.519 55.261 54.000 -0.430 0.000 0.833 72 D CB -0.348 40.289 40.800 -0.270 0.000 0.961 72 D HN 0.425 nan 8.370 nan 0.000 0.470 73 A N 0.161 122.828 122.820 -0.255 0.000 1.902 73 A HA -0.238 4.082 4.320 0.000 0.000 0.217 73 A C 2.054 179.610 177.584 -0.046 0.000 1.181 73 A CA 1.899 53.814 52.037 -0.203 0.000 0.623 73 A CB -0.810 18.042 19.000 -0.247 0.000 0.818 73 A HN 0.295 nan 8.150 nan 0.000 0.443 74 H N -2.388 116.570 119.070 -0.187 0.000 2.299 74 H HA -0.152 4.404 4.556 0.000 0.000 0.302 74 H C 1.869 177.129 175.328 -0.114 0.000 1.078 74 H CA 2.178 58.135 56.048 -0.152 0.000 1.323 74 H CB -0.438 29.174 29.762 -0.250 0.000 1.381 74 H HN 0.547 nan 8.280 nan 0.000 0.498 75 Y N -0.471 119.674 120.300 -0.257 0.000 2.200 75 Y HA -0.263 4.287 4.550 0.000 0.000 0.290 75 Y C 1.600 177.396 175.900 -0.173 0.000 1.137 75 Y CA 1.661 59.580 58.100 -0.301 0.000 1.163 75 Y CB -0.382 37.817 38.460 -0.434 0.000 0.988 75 Y HN 0.238 nan 8.280 nan 0.000 0.518 76 Y N -0.483 119.844 120.300 0.045 0.000 2.395 76 Y HA 0.022 4.572 4.550 0.000 0.000 0.293 76 Y C 2.531 178.419 175.900 -0.020 0.000 1.123 76 Y CA 0.360 58.465 58.100 0.008 0.000 1.227 76 Y CB -1.259 37.225 38.460 0.041 0.000 1.012 76 Y HN 0.240 nan 8.280 nan 0.000 0.552 77 A N 0.144 123.034 122.820 0.118 0.000 1.902 77 A HA -0.114 4.206 4.320 0.000 0.000 0.217 77 A C 2.647 180.257 177.584 0.043 0.000 1.181 77 A CA 1.811 53.910 52.037 0.103 0.000 0.623 77 A CB -1.364 17.688 19.000 0.087 0.000 0.818 77 A HN 0.440 nan 8.150 nan 0.000 0.443 78 G N -0.500 108.230 108.800 -0.116 0.000 2.421 78 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 78 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 78 G C 1.508 176.394 174.900 -0.024 0.000 1.171 78 G CA 1.245 46.254 45.100 -0.151 0.000 0.775 78 G HN 0.325 nan 8.290 nan 0.000 0.543 79 V N 1.118 120.986 119.914 -0.078 0.000 2.332 79 V HA -0.203 3.918 4.120 0.000 0.000 0.248 79 V C 3.148 179.340 176.094 0.164 0.000 1.055 79 V CA 2.365 64.700 62.300 0.058 0.000 1.038 79 V CB -0.996 30.880 31.823 0.087 0.000 0.651 79 V HN 0.393 nan 8.190 nan 0.000 0.450 80 T N -0.956 113.694 114.554 0.160 0.000 2.777 80 T HA -0.220 4.130 4.350 0.000 0.000 0.266 80 T C 1.737 176.603 174.700 0.276 0.000 1.040 80 T CA 1.953 64.165 62.100 0.188 0.000 1.141 80 T CB -0.382 68.610 68.868 0.208 0.000 0.868 80 T HN 0.600 nan 8.240 nan 0.000 0.444 81 Y N 2.483 122.862 120.300 0.131 0.000 2.128 81 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 81 Y C 1.969 177.910 175.900 0.070 0.000 1.154 81 Y CA 1.568 59.736 58.100 0.114 0.000 1.149 81 Y CB -0.424 38.061 38.460 0.042 0.000 0.976 81 Y HN 0.120 nan 8.280 nan 0.000 0.505 82 D N -0.851 119.684 120.400 0.226 0.000 2.144 82 D HA -0.230 4.410 4.640 0.000 0.000 0.199 82 D C 1.897 178.118 176.300 -0.131 0.000 0.984 82 D CA 1.607 55.669 54.000 0.103 0.000 0.834 82 D CB -0.819 40.107 40.800 0.209 0.000 0.955 82 D HN 0.543 nan 8.370 nan 0.000 0.465 83 Y N 0.452 120.512 120.300 -0.400 0.000 2.097 83 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 83 Y C 2.081 177.652 175.900 -0.549 0.000 1.152 83 Y CA 1.621 59.202 58.100 -0.864 0.000 1.136 83 Y CB -0.656 37.292 38.460 -0.854 0.000 0.975 83 Y HN -0.071 nan 8.280 nan 0.000 0.498 84 Y N 0.760 120.882 120.300 -0.296 0.000 2.274 84 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 84 Y C 2.654 178.298 175.900 -0.427 0.000 1.145 84 Y CA 2.000 59.897 58.100 -0.339 0.000 1.203 84 Y CB -0.435 37.914 38.460 -0.184 0.000 0.984 84 Y HN 0.174 nan 8.280 nan 0.000 0.533 85 K N -0.086 120.126 120.400 -0.314 0.000 2.044 85 K HA -0.129 4.191 4.320 0.000 0.000 0.204 85 K C 1.652 178.087 176.600 -0.276 0.000 1.049 85 K CA 1.410 57.503 56.287 -0.323 0.000 0.945 85 K CB -0.033 32.223 32.500 -0.407 0.000 0.724 85 K HN 0.176 nan 8.250 nan 0.000 0.440 86 N N 0.289 118.816 118.700 -0.289 0.000 2.216 86 N HA -0.091 4.649 4.740 0.000 0.000 0.183 86 N C 1.723 177.031 175.510 -0.338 0.000 1.017 86 N CA 1.065 53.978 53.050 -0.227 0.000 0.861 86 N CB 0.094 38.520 38.487 -0.102 0.000 0.986 86 N HN 0.039 nan 8.380 nan 0.000 0.428 87 V N 0.033 119.581 119.914 -0.611 0.000 2.685 87 V HA -0.006 4.114 4.120 0.000 0.000 0.244 87 V C 1.179 176.745 176.094 -0.880 0.000 1.054 87 V CA 1.023 62.836 62.300 -0.813 0.000 1.076 87 V CB -0.200 30.835 31.823 -1.313 0.000 0.725 87 V HN 0.346 nan 8.190 nan 0.000 0.467 88 H N -0.876 117.852 119.070 -0.569 0.000 2.893 88 H HA 0.293 4.849 4.556 0.000 0.000 0.270 88 H C 0.603 175.694 175.328 -0.395 0.000 1.095 88 H CA 0.014 55.705 56.048 -0.596 0.000 1.186 88 H CB 0.230 29.358 29.762 -1.057 0.000 1.562 88 H HN 0.387 nan 8.280 nan 0.000 0.536 89 N N 1.092 119.659 118.700 -0.223 0.000 2.747 89 N HA -0.193 4.547 4.740 0.000 0.000 0.249 89 N C -0.065 175.377 175.510 -0.113 0.000 1.107 89 N CA 0.372 53.334 53.050 -0.147 0.000 0.707 89 N CB -0.619 37.808 38.487 -0.100 0.000 1.054 89 N HN 0.359 nan 8.380 nan 0.000 0.555 90 R N 0.808 121.229 120.500 -0.131 0.000 2.445 90 R HA 0.441 4.781 4.340 0.000 0.000 0.308 90 R C -0.673 175.507 176.300 -0.200 0.000 0.961 90 R CA -0.633 55.405 56.100 -0.104 0.000 0.862 90 R CB 0.678 30.955 30.300 -0.038 0.000 1.144 90 R HN 0.139 nan 8.270 nan 0.000 0.447 91 L N 4.435 125.548 121.223 -0.184 0.000 2.302 91 L HA 0.218 4.558 4.340 0.000 0.000 0.285 91 L C 0.488 177.240 176.870 -0.196 0.000 1.090 91 L CA -0.030 54.688 54.840 -0.202 0.000 0.866 91 L CB 0.731 42.728 42.059 -0.102 0.000 1.244 91 L HN 0.965 nan 8.230 nan 0.000 0.435 92 S N 1.698 117.265 115.700 -0.222 0.000 3.513 92 S HA -0.297 4.173 4.470 0.000 0.000 0.636 92 S C 0.849 175.269 174.600 -0.300 0.000 2.452 92 S CA 1.194 59.308 58.200 -0.144 0.000 2.644 92 S CB -0.413 62.673 63.200 -0.191 0.000 0.331 92 S HN 0.718 nan 8.310 nan 0.000 1.787 93 Y N 1.028 121.177 120.300 -0.252 0.000 2.395 93 Y HA 0.204 4.754 4.550 0.000 0.000 0.293 93 Y C 1.861 177.465 175.900 -0.493 0.000 1.123 93 Y CA 1.239 59.097 58.100 -0.403 0.000 1.227 93 Y CB -0.572 37.641 38.460 -0.411 0.000 1.012 93 Y HN 0.607 nan 8.280 nan 0.000 0.552 94 D N -0.345 119.566 120.400 -0.815 0.000 2.339 94 D HA 0.125 4.765 4.640 0.000 0.000 0.217 94 D C 1.837 177.946 176.300 -0.320 0.000 1.050 94 D CA 0.584 54.161 54.000 -0.704 0.000 0.856 94 D CB -0.133 40.131 40.800 -0.894 0.000 0.922 94 D HN 0.523 nan 8.370 nan 0.000 0.518 95 G N 1.123 109.753 108.800 -0.285 0.000 2.184 95 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 95 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 95 G C 0.476 175.293 174.900 -0.139 0.000 0.975 95 G CA 0.351 45.350 45.100 -0.168 0.000 0.642 95 G HN 0.565 nan 8.290 nan 0.000 0.536 96 N N 0.162 118.758 118.700 -0.173 0.000 2.451 96 N HA 0.170 4.910 4.740 0.000 0.000 0.271 96 N C 0.623 176.068 175.510 -0.109 0.000 1.410 96 N CA 0.218 53.201 53.050 -0.113 0.000 0.884 96 N CB -0.219 38.215 38.487 -0.087 0.000 1.332 96 N HN 0.399 nan 8.380 nan 0.000 0.498 97 N N 0.402 119.032 118.700 -0.118 0.000 2.754 97 N HA -0.183 4.557 4.740 0.000 0.000 0.248 97 N C -0.369 175.082 175.510 -0.097 0.000 1.093 97 N CA 0.120 53.142 53.050 -0.046 0.000 0.699 97 N CB -0.678 37.823 38.487 0.024 0.000 1.016 97 N HN 0.344 nan 8.380 nan 0.000 0.552 98 A N 0.405 123.058 122.820 -0.278 0.000 2.531 98 A HA 0.476 4.796 4.320 0.000 0.000 0.236 98 A C 1.019 178.545 177.584 -0.096 0.000 1.062 98 A CA 0.527 52.395 52.037 -0.282 0.000 0.760 98 A CB 0.314 18.905 19.000 -0.682 0.000 0.995 98 A HN 0.532 nan 8.150 nan 0.000 0.501 99 A N 2.172 125.046 122.820 0.090 0.000 2.511 99 A HA 0.461 4.781 4.320 0.000 0.000 0.242 99 A C 0.111 177.930 177.584 0.391 0.000 1.069 99 A CA 0.115 52.316 52.037 0.274 0.000 0.763 99 A CB -0.256 18.930 19.000 0.309 0.000 1.001 99 A HN 0.727 nan 8.150 nan 0.000 0.498 100 I N 2.708 123.535 120.570 0.428 0.000 2.354 100 I HA 0.369 4.539 4.170 0.000 0.000 0.292 100 I C 0.344 176.748 176.117 0.479 0.000 0.989 100 I CA -0.127 61.458 61.300 0.475 0.000 1.188 100 I CB 1.245 39.461 38.000 0.361 0.000 1.342 100 I HN 0.685 nan 8.210 nan 0.000 0.457 101 R N 4.243 125.008 120.500 0.441 0.000 2.670 101 R HA 0.715 5.055 4.340 0.000 0.000 0.289 101 R C -1.138 175.371 176.300 0.349 0.000 0.965 101 R CA -0.746 55.622 56.100 0.448 0.000 0.899 101 R CB 2.382 32.889 30.300 0.346 0.000 1.173 101 R HN 0.516 nan 8.270 nan 0.000 0.456 102 S N 0.580 116.524 115.700 0.407 0.000 2.538 102 S HA 0.461 4.931 4.470 0.000 0.000 0.288 102 S C -0.908 173.910 174.600 0.364 0.000 1.108 102 S CA -0.794 57.607 58.200 0.335 0.000 0.971 102 S CB 2.178 65.613 63.200 0.391 0.000 1.041 102 S HN 0.479 nan 8.310 nan 0.000 0.483 103 S N 1.715 117.546 115.700 0.218 0.000 2.472 103 S HA 0.764 5.234 4.470 0.000 0.000 0.303 103 S C 0.041 174.780 174.600 0.231 0.000 1.099 103 S CA -0.775 57.568 58.200 0.238 0.000 1.077 103 S CB 1.406 64.679 63.200 0.122 0.000 1.031 103 S HN 0.698 nan 8.310 nan 0.000 0.487 104 V N -0.177 119.879 119.914 0.236 0.000 3.166 104 V HA 0.656 4.776 4.120 0.000 0.000 0.317 104 V C -0.011 176.184 176.094 0.168 0.000 1.136 104 V CA -0.852 61.522 62.300 0.123 0.000 1.035 104 V CB 0.665 32.413 31.823 -0.124 0.000 1.110 104 V HN 0.982 nan 8.190 nan 0.000 0.450 105 H N -1.432 117.744 119.070 0.177 0.000 2.770 105 H HA -0.215 4.341 4.556 0.000 0.000 0.309 105 H C -0.506 174.965 175.328 0.237 0.000 1.206 105 H CA 1.183 57.330 56.048 0.165 0.000 1.147 105 H CB -1.630 28.092 29.762 -0.067 0.000 1.422 105 H HN 0.924 nan 8.280 nan 0.000 0.420 106 Y N 1.107 121.527 120.300 0.200 0.000 2.436 106 Y HA 0.314 4.864 4.550 0.001 0.000 0.336 106 Y C 1.163 177.143 175.900 0.133 0.000 1.049 106 Y CA 1.205 59.367 58.100 0.103 0.000 1.294 106 Y CB 0.571 39.007 38.460 -0.040 0.000 1.179 106 Y HN 0.517 nan 8.280 nan 0.000 0.520 107 S N 3.484 118.957 115.700 -0.378 0.000 3.251 107 S HA -0.284 4.186 4.470 0.000 0.000 0.633 107 S C -0.880 173.778 174.600 0.096 0.000 2.788 107 S CA 0.932 58.985 58.200 -0.245 0.000 3.086 107 S CB -0.636 62.291 63.200 -0.454 0.000 0.327 107 S HN 0.874 nan 8.310 nan 0.000 1.718 108 Q N 0.266 120.110 119.800 0.074 0.000 2.310 108 Q HA 0.504 4.844 4.340 0.000 0.000 0.270 108 Q C 0.465 176.539 176.000 0.124 0.000 1.025 108 Q CA 0.072 55.913 55.803 0.063 0.000 0.772 108 Q CB 1.506 30.230 28.738 -0.024 0.000 1.253 108 Q HN 1.633 nan 8.270 nan 0.000 0.450 109 G N 2.188 111.073 108.800 0.142 0.000 2.305 109 G HA2 -0.337 3.623 3.960 0.000 0.000 0.287 109 G HA3 -0.337 3.623 3.960 0.000 0.000 0.287 109 G C -0.617 174.415 174.900 0.221 0.000 1.036 109 G CA 0.293 45.486 45.100 0.155 0.000 0.887 109 G HN 0.627 nan 8.290 nan 0.000 0.505 110 Y N 0.977 121.368 120.300 0.152 0.000 2.436 110 Y HA 0.444 4.994 4.550 0.000 0.000 0.343 110 Y C 0.584 176.588 175.900 0.173 0.000 1.008 110 Y CA -1.137 57.074 58.100 0.185 0.000 1.241 110 Y CB 0.630 39.253 38.460 0.271 0.000 1.153 110 Y HN 0.131 nan 8.280 nan 0.000 0.521 111 N N 6.113 124.651 118.700 -0.270 0.000 2.994 111 N HA 0.100 4.840 4.740 0.000 0.000 0.306 111 N C -0.958 174.300 175.510 -0.420 0.000 1.348 111 N CA 0.101 53.070 53.050 -0.135 0.000 1.109 111 N CB -0.474 38.107 38.487 0.156 0.000 1.415 111 N HN 0.631 nan 8.380 nan 0.000 0.529 112 N N -0.343 118.031 118.700 -0.544 0.000 3.227 112 N HA 0.583 5.323 4.740 0.000 0.000 0.241 112 N C -1.750 173.774 175.510 0.023 0.000 1.480 112 N CA -0.399 52.441 53.050 -0.349 0.000 0.886 112 N CB 1.625 39.907 38.487 -0.342 0.000 1.406 112 N HN 0.104 nan 8.380 nan 0.000 0.514 113 A N 0.102 122.964 122.820 0.070 0.000 2.527 113 A HA 0.909 5.229 4.320 0.000 0.000 0.293 113 A C -1.680 175.999 177.584 0.158 0.000 1.117 113 A CA -0.491 51.538 52.037 -0.013 0.000 0.723 113 A CB 0.994 19.920 19.000 -0.123 0.000 1.313 113 A HN 0.699 nan 8.150 nan 0.000 0.411 114 F N -2.487 117.366 119.950 -0.161 0.000 2.799 114 F HA 0.612 5.139 4.527 -0.000 0.000 0.316 114 F C -1.448 174.311 175.800 -0.069 0.000 1.155 114 F CA -1.269 56.691 58.000 -0.066 0.000 0.916 114 F CB 0.920 39.874 39.000 -0.077 0.000 1.294 114 F HN 0.823 nan 8.300 nan 0.000 0.447 115 W N 5.055 126.378 121.300 0.039 0.000 2.349 115 W HA 0.336 4.996 4.660 0.001 0.000 0.309 115 W C -0.612 175.936 176.519 0.049 0.000 1.083 115 W CA -0.624 56.696 57.345 -0.042 0.000 1.224 115 W CB 1.766 31.200 29.460 -0.044 0.000 1.256 115 W HN 0.835 nan 8.180 nan 0.000 0.461 116 N N 4.172 122.551 118.700 -0.535 0.000 2.276 116 N HA 0.143 4.884 4.740 0.000 0.000 0.212 116 N C 1.058 176.253 175.510 -0.524 0.000 1.127 116 N CA 0.445 53.304 53.050 -0.319 0.000 0.834 116 N CB 0.255 38.658 38.487 -0.141 0.000 1.014 116 N HN 0.793 nan 8.380 nan 0.000 0.491 117 G N -0.959 107.281 108.800 -0.933 0.000 2.258 117 G HA2 -0.283 3.677 3.960 0.000 0.000 0.233 117 G HA3 -0.283 3.677 3.960 0.000 0.000 0.233 117 G C 0.791 175.322 174.900 -0.615 0.000 1.006 117 G CA 0.392 45.184 45.100 -0.514 0.000 0.620 117 G HN 0.449 nan 8.290 nan 0.000 0.511 118 S N -0.087 115.001 115.700 -1.019 0.000 2.648 118 S HA 0.403 4.873 4.470 0.000 0.000 0.270 118 S C 0.212 174.281 174.600 -0.885 0.000 1.082 118 S CA 0.868 58.660 58.200 -0.681 0.000 1.116 118 S CB 1.048 64.051 63.200 -0.327 0.000 1.040 118 S HN 1.111 nan 8.310 nan 0.000 0.572 119 E N 0.189 119.673 120.200 -1.194 0.000 2.437 119 E HA 0.546 4.896 4.350 0.000 0.000 0.280 119 E C -1.458 174.892 176.600 -0.417 0.000 1.044 119 E CA -0.973 55.087 56.400 -0.567 0.000 0.826 119 E CB 0.743 30.279 29.700 -0.273 0.000 1.358 119 E HN -0.022 nan 8.360 nan 0.000 0.459 120 M N 1.200 120.791 119.600 -0.014 0.000 2.314 120 M HA 0.508 4.988 4.480 0.000 0.000 0.342 120 M C -0.963 175.096 176.300 -0.401 0.000 1.171 120 M CA -0.963 54.270 55.300 -0.111 0.000 1.098 120 M CB 1.753 34.404 32.600 0.085 0.000 1.559 120 M HN 0.372 nan 8.290 nan 0.000 0.459 121 V N 2.687 122.090 119.914 -0.852 0.000 2.686 121 V HA 0.468 4.588 4.120 0.000 0.000 0.306 121 V C -1.565 173.900 176.094 -1.049 0.000 1.065 121 V CA -0.813 60.890 62.300 -0.994 0.000 0.894 121 V CB 1.686 32.473 31.823 -1.726 0.000 1.004 121 V HN 0.662 nan 8.190 nan 0.000 0.424 122 Y N 1.867 122.020 120.300 -0.245 0.000 2.361 122 Y HA 0.734 5.284 4.550 -0.000 0.000 0.337 122 Y C 0.802 176.757 175.900 0.092 0.000 0.965 122 Y CA -0.450 57.609 58.100 -0.067 0.000 1.091 122 Y CB 2.253 40.686 38.460 -0.045 0.000 1.182 122 Y HN 0.783 nan 8.280 nan 0.000 0.450 123 G N 0.924 109.954 108.800 0.383 0.000 2.580 123 G HA2 0.147 4.107 3.960 0.000 0.000 0.278 123 G HA3 0.147 4.107 3.960 0.000 0.000 0.278 123 G C 0.042 175.117 174.900 0.292 0.000 1.212 123 G CA -0.482 44.907 45.100 0.482 0.000 0.939 123 G HN 0.659 nan 8.290 nan 0.000 0.513 124 D N -0.410 120.169 120.400 0.298 0.000 2.350 124 D HA 0.238 4.878 4.640 0.000 0.000 0.213 124 D C 1.584 178.004 176.300 0.200 0.000 1.031 124 D CA 1.207 55.345 54.000 0.230 0.000 0.861 124 D CB 0.282 41.266 40.800 0.307 0.000 0.926 124 D HN 0.897 nan 8.370 nan 0.000 0.520 125 G N 2.084 111.007 108.800 0.204 0.000 2.829 125 G HA2 -0.225 3.735 3.960 0.000 0.000 0.628 125 G HA3 -0.225 3.735 3.960 0.000 0.000 0.628 125 G C 0.137 175.144 174.900 0.178 0.000 1.412 125 G CA 0.052 45.278 45.100 0.210 0.000 0.864 125 G HN 0.190 nan 8.290 nan 0.000 0.544 126 D N -0.971 119.523 120.400 0.156 0.000 2.349 126 D HA 0.402 5.042 4.640 0.000 0.000 0.214 126 D C 1.856 178.201 176.300 0.076 0.000 1.063 126 D CA 1.141 55.203 54.000 0.103 0.000 0.847 126 D CB -0.063 40.784 40.800 0.080 0.000 0.933 126 D HN 2.216 nan 8.370 nan 0.000 0.513 127 G N 0.161 109.012 108.800 0.086 0.000 2.179 127 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 127 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 127 G C 0.871 175.779 174.900 0.013 0.000 0.977 127 G CA 0.700 45.834 45.100 0.056 0.000 0.641 127 G HN 0.481 nan 8.290 nan 0.000 0.533 128 Q N -1.687 118.109 119.800 -0.007 0.000 2.620 128 Q HA 0.181 4.521 4.340 0.000 0.000 0.232 128 Q C 2.454 178.358 176.000 -0.159 0.000 0.836 128 Q CA 0.807 56.570 55.803 -0.067 0.000 0.938 128 Q CB -0.019 28.688 28.738 -0.052 0.000 1.242 128 Q HN 0.305 nan 8.270 nan 0.000 0.624 129 T N 0.373 114.842 114.554 -0.141 0.000 2.809 129 T HA 0.091 4.441 4.350 0.000 0.000 0.260 129 T C -0.180 174.254 174.700 -0.445 0.000 1.039 129 T CA 1.154 63.067 62.100 -0.312 0.000 1.141 129 T CB 0.035 68.829 68.868 -0.124 0.000 0.869 129 T HN -0.048 nan 8.240 nan 0.000 0.437 130 F N -0.246 119.688 119.950 -0.027 0.000 2.631 130 F HA 0.546 5.073 4.527 -0.000 0.000 0.308 130 F C -0.296 175.523 175.800 0.030 0.000 1.097 130 F CA -1.976 56.040 58.000 0.026 0.000 0.952 130 F CB 1.459 40.504 39.000 0.075 0.000 1.307 130 F HN -0.032 nan 8.300 nan 0.000 0.450 131 I N -0.411 120.323 120.570 0.274 0.000 3.062 131 I HA 0.673 4.843 4.170 0.000 0.000 0.318 131 I C -2.668 173.552 176.117 0.173 0.000 1.026 131 I CA -2.802 58.605 61.300 0.179 0.000 1.096 131 I CB 1.255 39.327 38.000 0.121 0.000 1.348 131 I HN 0.228 nan 8.210 nan 0.000 0.543 132 P HA 0.041 nan 4.420 nan 0.000 0.261 132 P C 0.248 177.576 177.300 0.047 0.000 1.183 132 P CA 0.184 63.331 63.100 0.077 0.000 0.761 132 P CB 0.436 32.149 31.700 0.022 0.000 0.785 133 L N 3.137 124.387 121.223 0.046 0.000 2.362 133 L HA -0.152 4.188 4.340 0.000 0.000 0.219 133 L C 2.095 178.964 176.870 -0.001 0.000 1.134 133 L CA 1.753 56.608 54.840 0.025 0.000 0.807 133 L CB -0.941 41.115 42.059 -0.004 0.000 0.927 133 L HN 0.370 nan 8.230 nan 0.000 0.447 134 S N -1.428 114.172 115.700 -0.166 0.000 2.603 134 S HA -0.011 4.459 4.470 0.000 0.000 0.229 134 S C 1.928 176.487 174.600 -0.069 0.000 0.972 134 S CA 0.497 58.456 58.200 -0.402 0.000 0.935 134 S CB -0.594 62.186 63.200 -0.700 0.000 0.769 134 S HN 0.385 nan 8.310 nan 0.000 0.536 135 G N 0.919 109.722 108.800 0.006 0.000 2.744 135 G HA2 0.371 4.331 3.960 0.000 0.000 0.211 135 G HA3 0.371 4.331 3.960 0.000 0.000 0.211 135 G C 0.513 175.483 174.900 0.117 0.000 1.143 135 G CA 0.103 45.267 45.100 0.107 0.000 0.788 135 G HN 0.672 nan 8.290 nan 0.000 0.534 136 G N -0.038 108.773 108.800 0.019 0.000 2.347 136 G HA2 0.428 4.388 3.960 0.000 0.000 0.314 136 G HA3 0.428 4.388 3.960 0.000 0.000 0.314 136 G C 0.631 175.384 174.900 -0.244 0.000 1.126 136 G CA -0.680 44.372 45.100 -0.080 0.000 0.929 136 G HN 0.139 nan 8.290 nan 0.000 0.441 137 I N 1.866 122.118 120.570 -0.530 0.000 2.493 137 I HA -0.117 4.054 4.170 0.000 0.000 0.254 137 I C 2.099 178.051 176.117 -0.274 0.000 1.160 137 I CA 1.509 62.392 61.300 -0.695 0.000 1.445 137 I CB 0.212 37.675 38.000 -0.896 0.000 1.086 137 I HN 0.578 nan 8.210 nan 0.000 0.433 138 D N 0.214 120.504 120.400 -0.183 0.000 2.269 138 D HA -0.142 4.498 4.640 0.000 0.000 0.208 138 D C 2.000 178.310 176.300 0.017 0.000 0.963 138 D CA 0.975 54.927 54.000 -0.080 0.000 0.864 138 D CB -0.769 39.986 40.800 -0.076 0.000 0.936 138 D HN 0.289 nan 8.370 nan 0.000 0.505 139 V N 0.648 120.568 119.914 0.010 0.000 2.270 139 V HA -0.211 3.909 4.120 0.000 0.000 0.245 139 V C 2.811 179.032 176.094 0.212 0.000 1.043 139 V CA 1.296 63.650 62.300 0.090 0.000 1.014 139 V CB -0.520 31.353 31.823 0.084 0.000 0.645 139 V HN 0.129 nan 8.190 nan 0.000 0.447 140 V N 0.574 120.592 119.914 0.173 0.000 2.287 140 V HA -0.299 3.821 4.120 0.000 0.000 0.248 140 V C 2.732 178.960 176.094 0.225 0.000 1.053 140 V CA 2.274 64.731 62.300 0.261 0.000 1.027 140 V CB -1.226 30.696 31.823 0.165 0.000 0.646 140 V HN 0.566 nan 8.190 nan 0.000 0.447 141 A N -0.855 122.045 122.820 0.133 0.000 1.969 141 A HA -0.275 4.045 4.320 0.000 0.000 0.218 141 A C 2.062 179.732 177.584 0.143 0.000 1.169 141 A CA 2.058 54.169 52.037 0.122 0.000 0.635 141 A CB -0.861 18.154 19.000 0.024 0.000 0.810 141 A HN 0.794 nan 8.150 nan 0.000 0.445 142 H N -0.307 118.797 119.070 0.056 0.000 2.319 142 H HA -0.131 4.425 4.556 0.000 0.000 0.299 142 H C 1.960 177.283 175.328 -0.009 0.000 1.092 142 H CA 1.997 58.055 56.048 0.017 0.000 1.302 142 H CB 0.146 29.939 29.762 0.051 0.000 1.373 142 H HN 0.373 nan 8.280 nan 0.000 0.497 143 E N 0.245 120.613 120.200 0.280 0.000 2.046 143 E HA -0.116 4.234 4.350 0.000 0.000 0.190 143 E C 2.335 178.973 176.600 0.063 0.000 0.982 143 E CA 0.614 57.175 56.400 0.268 0.000 0.800 143 E CB -0.520 29.334 29.700 0.256 0.000 0.756 143 E HN 0.398 nan 8.360 nan 0.000 0.449 144 L N 1.238 122.494 121.223 0.055 0.000 2.131 144 L HA -0.090 4.250 4.340 0.000 0.000 0.210 144 L C 2.038 178.784 176.870 -0.207 0.000 1.092 144 L CA 1.660 56.450 54.840 -0.083 0.000 0.759 144 L CB -0.768 41.342 42.059 0.085 0.000 0.903 144 L HN 0.042 nan 8.230 nan 0.000 0.435 145 T N -1.694 112.796 114.554 -0.107 0.000 2.915 145 T HA -0.147 4.204 4.350 0.000 0.000 0.269 145 T C 1.708 176.248 174.700 -0.266 0.000 1.071 145 T CA 1.092 63.100 62.100 -0.152 0.000 1.132 145 T CB -0.369 68.481 68.868 -0.031 0.000 0.878 145 T HN 0.415 nan 8.240 nan 0.000 0.479 146 H N 1.101 120.007 119.070 -0.273 0.000 2.387 146 H HA 0.066 4.622 4.556 0.000 0.000 0.299 146 H C 2.542 177.540 175.328 -0.552 0.000 1.099 146 H CA 1.326 57.187 56.048 -0.312 0.000 1.315 146 H CB -0.504 29.131 29.762 -0.211 0.000 1.380 146 H HN 0.411 nan 8.280 nan 0.000 0.513 147 A N 0.490 122.793 122.820 -0.862 0.000 1.873 147 A HA -0.109 4.211 4.320 0.000 0.000 0.215 147 A C 2.862 180.240 177.584 -0.343 0.000 1.186 147 A CA 1.581 52.922 52.037 -1.159 0.000 0.616 147 A CB -0.870 16.934 19.000 -1.993 0.000 0.823 147 A HN 0.211 nan 8.150 nan 0.000 0.442 148 V N -0.120 119.608 119.914 -0.310 0.000 2.282 148 V HA -0.276 3.844 4.120 0.000 0.000 0.249 148 V C 2.744 178.774 176.094 -0.106 0.000 1.057 148 V CA 2.597 64.769 62.300 -0.212 0.000 1.032 148 V CB -1.411 30.160 31.823 -0.420 0.000 0.645 148 V HN 0.608 nan 8.190 nan 0.000 0.447 149 T N -0.540 113.948 114.554 -0.111 0.000 2.708 149 T HA -0.198 4.152 4.350 0.000 0.000 0.266 149 T C 1.673 176.372 174.700 -0.003 0.000 1.037 149 T CA 1.709 63.786 62.100 -0.038 0.000 1.146 149 T CB -0.438 68.440 68.868 0.016 0.000 0.865 149 T HN 0.472 nan 8.240 nan 0.000 0.435 150 D N 0.156 120.552 120.400 -0.006 0.000 2.149 150 D HA -0.074 4.566 4.640 0.000 0.000 0.198 150 D C 1.513 177.769 176.300 -0.074 0.000 0.990 150 D CA 1.190 55.179 54.000 -0.019 0.000 0.839 150 D CB -0.280 40.522 40.800 0.002 0.000 0.948 150 D HN 0.501 nan 8.370 nan 0.000 0.460 151 Y N 0.077 120.366 120.300 -0.017 0.000 2.523 151 Y HA 0.004 4.554 4.550 0.000 0.000 0.279 151 Y C 2.054 177.931 175.900 -0.038 0.000 1.139 151 Y CA 0.805 58.907 58.100 0.004 0.000 1.296 151 Y CB 0.241 38.724 38.460 0.038 0.000 1.045 151 Y HN 0.034 nan 8.280 nan 0.000 0.538 152 T N -3.998 110.584 114.554 0.047 0.000 2.435 152 T HA 0.334 4.685 4.350 0.000 0.000 0.177 152 T C 2.180 176.860 174.700 -0.033 0.000 0.716 152 T CA 0.274 62.358 62.100 -0.027 0.000 1.523 152 T CB -0.835 67.971 68.868 -0.103 0.000 2.878 152 T HN -0.056 nan 8.240 nan 0.000 0.405 153 A N 1.126 123.924 122.820 -0.037 0.000 1.927 153 A HA 0.269 4.589 4.320 0.000 0.000 0.220 153 A C 2.256 179.844 177.584 0.006 0.000 1.185 153 A CA 2.328 54.358 52.037 -0.011 0.000 0.639 153 A CB -1.864 17.140 19.000 0.007 0.000 0.820 153 A HN 2.106 nan 8.150 nan 0.000 0.451 154 G N -1.676 107.130 108.800 0.010 0.000 2.176 154 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 154 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 154 G C 0.062 174.989 174.900 0.045 0.000 1.024 154 G CA 0.209 45.317 45.100 0.014 0.000 0.755 154 G HN 0.616 nan 8.290 nan 0.000 0.507 155 L N 0.542 121.808 121.223 0.072 0.000 2.667 155 L HA 0.118 4.458 4.340 0.000 0.000 0.278 155 L C 1.764 178.712 176.870 0.130 0.000 1.217 155 L CA 0.283 55.186 54.840 0.105 0.000 0.935 155 L CB 0.176 42.317 42.059 0.138 0.000 1.193 155 L HN 0.471 nan 8.230 nan 0.000 0.493 156 I N 1.123 121.760 120.570 0.112 0.000 2.696 156 I HA 0.006 4.176 4.170 0.000 0.000 0.284 156 I C -0.138 176.090 176.117 0.187 0.000 1.129 156 I CA -0.281 61.094 61.300 0.126 0.000 1.410 156 I CB 0.442 38.492 38.000 0.083 0.000 1.399 156 I HN 0.405 nan 8.210 nan 0.000 0.579 157 Y N 5.876 126.197 120.300 0.035 0.000 2.826 157 Y HA 0.283 4.833 4.550 0.000 0.000 0.371 157 Y C -0.276 175.646 175.900 0.037 0.000 1.252 157 Y CA -0.292 57.829 58.100 0.036 0.000 1.813 157 Y CB -0.531 37.939 38.460 0.017 0.000 1.913 157 Y HN 0.682 nan 8.280 nan 0.000 0.447 158 Q N 0.354 120.141 119.800 -0.021 0.000 2.472 158 Q HA 0.390 4.730 4.340 0.000 0.000 0.281 158 Q C -0.471 175.505 176.000 -0.041 0.000 0.997 158 Q CA -1.176 54.596 55.803 -0.052 0.000 0.828 158 Q CB 1.415 30.156 28.738 0.005 0.000 1.443 158 Q HN 0.260 nan 8.270 nan 0.000 0.390 159 N N 0.827 119.499 118.700 -0.046 0.000 1.202 159 N HA -0.293 4.447 4.740 0.000 0.000 0.108 159 N C 0.641 176.125 175.510 -0.043 0.000 0.816 159 N CA 1.560 54.582 53.050 -0.047 0.000 0.848 159 N CB -0.703 37.756 38.487 -0.046 0.000 0.972 159 N HN 0.902 nan 8.380 nan 0.000 0.645 160 E N 0.475 120.629 120.200 -0.077 0.000 2.106 160 E HA -0.118 4.232 4.350 0.000 0.000 0.192 160 E C 1.961 178.656 176.600 0.158 0.000 0.984 160 E CA 1.671 58.018 56.400 -0.088 0.000 0.806 160 E CB -0.139 29.408 29.700 -0.256 0.000 0.750 160 E HN 0.612 nan 8.360 nan 0.000 0.458 161 S N 0.023 115.786 115.700 0.106 0.000 2.383 161 S HA -0.090 4.380 4.470 0.000 0.000 0.227 161 S C 2.169 176.857 174.600 0.147 0.000 1.026 161 S CA 1.014 59.300 58.200 0.144 0.000 0.981 161 S CB -0.529 62.731 63.200 0.100 0.000 0.818 161 S HN 0.293 nan 8.310 nan 0.000 0.472 162 G N 1.240 110.084 108.800 0.073 0.000 2.422 162 G HA2 0.169 4.129 3.960 0.000 0.000 0.218 162 G HA3 0.169 4.129 3.960 0.000 0.000 0.218 162 G C 1.607 176.501 174.900 -0.009 0.000 1.140 162 G CA 0.606 45.694 45.100 -0.020 0.000 0.775 162 G HN 0.758 nan 8.290 nan 0.000 0.545 163 A N 0.652 123.532 122.820 0.099 0.000 1.969 163 A HA 0.138 4.458 4.320 0.000 0.000 0.218 163 A C 2.341 180.072 177.584 0.245 0.000 1.169 163 A CA 0.930 53.084 52.037 0.194 0.000 0.635 163 A CB -0.259 18.963 19.000 0.369 0.000 0.810 163 A HN 0.374 nan 8.150 nan 0.000 0.445 164 I N -0.029 120.720 120.570 0.299 0.000 2.202 164 I HA -0.254 3.916 4.170 0.000 0.000 0.242 164 I C 2.526 178.764 176.117 0.202 0.000 1.091 164 I CA 1.357 62.795 61.300 0.231 0.000 1.368 164 I CB -0.475 37.671 38.000 0.244 0.000 1.058 164 I HN 0.402 nan 8.210 nan 0.000 0.410 165 N N 1.119 119.946 118.700 0.213 0.000 2.036 165 N HA -0.252 4.488 4.740 0.000 0.000 0.195 165 N C 1.780 177.426 175.510 0.227 0.000 1.037 165 N CA 1.790 54.986 53.050 0.244 0.000 0.855 165 N CB -0.114 38.581 38.487 0.346 0.000 1.033 165 N HN 0.251 nan 8.380 nan 0.000 0.423 166 E N 0.616 120.957 120.200 0.235 0.000 2.051 166 E HA -0.080 4.270 4.350 0.000 0.000 0.192 166 E C 1.917 178.596 176.600 0.131 0.000 0.991 166 E CA 1.057 57.578 56.400 0.202 0.000 0.799 166 E CB -0.589 29.175 29.700 0.108 0.000 0.748 166 E HN 0.476 nan 8.360 nan 0.000 0.449 167 A N 1.551 124.448 122.820 0.128 0.000 1.908 167 A HA -0.186 4.134 4.320 0.000 0.000 0.218 167 A C 2.198 179.826 177.584 0.074 0.000 1.181 167 A CA 1.271 53.365 52.037 0.095 0.000 0.627 167 A CB -0.525 18.521 19.000 0.077 0.000 0.818 167 A HN 0.165 nan 8.150 nan 0.000 0.445 168 I N 0.077 120.723 120.570 0.126 0.000 2.208 168 I HA -0.185 3.985 4.170 0.000 0.000 0.245 168 I C 2.592 178.807 176.117 0.162 0.000 1.097 168 I CA 1.793 63.219 61.300 0.209 0.000 1.363 168 I CB -1.542 36.619 38.000 0.267 0.000 1.051 168 I HN 0.232 nan 8.210 nan 0.000 0.413 169 S N 0.464 116.113 115.700 -0.085 0.000 2.382 169 S HA -0.161 4.309 4.470 0.000 0.000 0.228 169 S C 1.571 176.119 174.600 -0.086 0.000 1.027 169 S CA 1.238 59.224 58.200 -0.356 0.000 0.991 169 S CB -0.136 62.273 63.200 -1.320 0.000 0.823 169 S HN 0.428 nan 8.310 nan 0.000 0.469 170 D N 1.163 121.606 120.400 0.072 0.000 2.149 170 D HA 0.049 4.690 4.640 0.000 0.000 0.201 170 D C 1.831 178.158 176.300 0.046 0.000 0.972 170 D CA 0.637 54.737 54.000 0.168 0.000 0.835 170 D CB -0.274 40.629 40.800 0.172 0.000 0.966 170 D HN 0.341 nan 8.370 nan 0.000 0.476 171 I N 0.022 120.571 120.570 -0.036 0.000 2.142 171 I HA -0.273 3.898 4.170 0.000 0.000 0.240 171 I C 2.009 177.952 176.117 -0.290 0.000 1.078 171 I CA 1.005 62.183 61.300 -0.204 0.000 1.343 171 I CB -0.227 37.522 38.000 -0.419 0.000 1.046 171 I HN -0.101 nan 8.210 nan 0.000 0.405 172 F N 0.760 120.688 119.950 -0.038 0.000 2.293 172 F HA -0.047 4.480 4.527 0.000 0.000 0.300 172 F C 2.467 178.168 175.800 -0.166 0.000 1.086 172 F CA 1.201 59.154 58.000 -0.079 0.000 1.375 172 F CB -1.130 37.898 39.000 0.047 0.000 1.045 172 F HN 0.017 nan 8.300 nan 0.000 0.516 173 G N -0.882 107.947 108.800 0.049 0.000 2.418 173 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 173 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 173 G C 1.774 176.618 174.900 -0.094 0.000 1.158 173 G CA 1.516 46.616 45.100 -0.000 0.000 0.771 173 G HN 0.277 nan 8.290 nan 0.000 0.545 174 T N 1.205 115.695 114.554 -0.107 0.000 2.777 174 T HA 0.020 4.370 4.350 0.000 0.000 0.266 174 T C 2.436 177.044 174.700 -0.153 0.000 1.040 174 T CA 0.712 62.714 62.100 -0.163 0.000 1.141 174 T CB -0.178 68.571 68.868 -0.199 0.000 0.868 174 T HN 0.145 nan 8.240 nan 0.000 0.444 175 L N 0.764 121.857 121.223 -0.218 0.000 2.083 175 L HA -0.070 4.270 4.340 0.000 0.000 0.209 175 L C 2.583 179.259 176.870 -0.323 0.000 1.083 175 L CA 0.797 55.506 54.840 -0.217 0.000 0.752 175 L CB -0.636 41.296 42.059 -0.212 0.000 0.899 175 L HN 0.156 nan 8.230 nan 0.000 0.433 176 V N -0.149 119.463 119.914 -0.504 0.000 2.427 176 V HA -0.271 3.849 4.120 0.000 0.000 0.248 176 V C 2.461 178.470 176.094 -0.142 0.000 1.051 176 V CA 1.817 63.834 62.300 -0.471 0.000 1.048 176 V CB -0.383 31.181 31.823 -0.430 0.000 0.666 176 V HN 0.492 nan 8.190 nan 0.000 0.456 177 E N -0.243 119.854 120.200 -0.171 0.000 2.085 177 E HA -0.253 4.097 4.350 0.000 0.000 0.194 177 E C 2.063 178.536 176.600 -0.212 0.000 0.994 177 E CA 1.703 57.978 56.400 -0.209 0.000 0.801 177 E CB -0.179 29.347 29.700 -0.290 0.000 0.743 177 E HN 0.574 nan 8.360 nan 0.000 0.453 178 F N -0.482 119.361 119.950 -0.179 0.000 2.146 178 F HA -0.145 4.382 4.527 0.000 0.000 0.298 178 F C 2.220 177.995 175.800 -0.043 0.000 1.096 178 F CA 1.416 59.336 58.000 -0.134 0.000 1.275 178 F CB -0.609 38.284 39.000 -0.178 0.000 1.008 178 F HN 0.170 nan 8.300 nan 0.000 0.480 179 Y N 0.629 120.968 120.300 0.066 0.000 2.128 179 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 179 Y C 2.235 178.156 175.900 0.036 0.000 1.154 179 Y CA 1.541 59.681 58.100 0.065 0.000 1.149 179 Y CB -0.615 37.897 38.460 0.088 0.000 0.976 179 Y HN -0.030 nan 8.280 nan 0.000 0.505 180 A N -0.125 122.702 122.820 0.011 0.000 2.208 180 A HA -0.010 4.311 4.320 0.000 0.000 0.209 180 A C 1.114 178.651 177.584 -0.079 0.000 1.161 180 A CA 0.790 52.793 52.037 -0.057 0.000 0.782 180 A CB -0.701 18.331 19.000 0.053 0.000 0.816 180 A HN 0.662 nan 8.150 nan 0.000 0.477 181 N N -0.844 117.804 118.700 -0.086 0.000 2.727 181 N HA -0.180 4.560 4.740 0.000 0.000 0.249 181 N C -0.147 175.299 175.510 -0.105 0.000 1.048 181 N CA 1.172 54.166 53.050 -0.093 0.000 0.714 181 N CB -1.468 36.981 38.487 -0.064 0.000 0.959 181 N HN 0.610 nan 8.380 nan 0.000 0.544 182 K N 1.427 121.746 120.400 -0.135 0.000 2.229 182 K HA 0.137 4.457 4.320 0.000 0.000 0.247 182 K C -0.261 176.245 176.600 -0.157 0.000 1.117 182 K CA -0.374 55.849 56.287 -0.107 0.000 1.036 182 K CB -0.177 32.278 32.500 -0.075 0.000 1.654 182 K HN 0.265 nan 8.250 nan 0.000 0.405 183 N N 2.411 121.026 118.700 -0.142 0.000 2.688 183 N HA -0.135 4.605 4.740 0.000 0.000 0.258 183 N C -2.575 172.777 175.510 -0.264 0.000 1.016 183 N CA 0.500 53.459 53.050 -0.153 0.000 0.747 183 N CB -0.754 37.672 38.487 -0.102 0.000 0.895 183 N HN 0.494 nan 8.380 nan 0.000 0.543 184 P HA 0.245 nan 4.420 nan 0.000 0.274 184 P C -0.160 176.715 177.300 -0.708 0.000 1.231 184 P CA 0.330 62.921 63.100 -0.849 0.000 0.790 184 P CB 0.860 31.637 31.700 -1.538 0.000 0.951 185 D N -0.466 119.529 120.400 -0.675 0.000 2.692 185 D HA 0.256 4.896 4.640 0.000 0.000 0.303 185 D C -1.194 174.999 176.300 -0.179 0.000 1.278 185 D CA -0.632 53.228 54.000 -0.232 0.000 0.852 185 D CB -0.108 40.647 40.800 -0.075 0.000 1.375 185 D HN 0.226 nan 8.370 nan 0.000 0.453 186 W N 0.181 121.560 121.300 0.132 0.000 3.151 186 W HA 0.325 4.985 4.660 0.000 0.000 0.424 186 W C -0.124 176.414 176.519 0.031 0.000 1.012 186 W CA -0.403 57.019 57.345 0.128 0.000 2.018 186 W CB 0.515 30.061 29.460 0.143 0.000 1.087 186 W HN 0.063 nan 8.180 nan 0.000 0.740 187 E N 0.728 121.012 120.200 0.140 0.000 2.222 187 E HA 0.399 4.749 4.350 0.000 0.000 0.267 187 E C -0.231 176.384 176.600 0.025 0.000 0.963 187 E CA -0.770 55.684 56.400 0.090 0.000 0.837 187 E CB 2.354 32.102 29.700 0.081 0.000 1.183 187 E HN -0.185 nan 8.360 nan 0.000 0.403 188 I N 0.638 121.207 120.570 -0.001 0.000 2.389 188 I HA 0.258 4.428 4.170 0.000 0.000 0.288 188 I C 1.056 177.129 176.117 -0.073 0.000 0.999 188 I CA -0.183 61.100 61.300 -0.028 0.000 1.129 188 I CB 0.569 38.565 38.000 -0.007 0.000 1.288 188 I HN 0.808 nan 8.210 nan 0.000 0.444 189 G N 5.380 114.159 108.800 -0.035 0.000 2.143 189 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 189 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 189 G C 0.964 175.898 174.900 0.057 0.000 0.981 189 G CA 0.488 45.600 45.100 0.020 0.000 0.665 189 G HN 0.743 nan 8.290 nan 0.000 0.528 190 E N 0.728 120.937 120.200 0.014 0.000 2.265 190 E HA -0.134 4.217 4.350 0.000 0.000 0.196 190 E C 1.214 177.849 176.600 0.059 0.000 0.996 190 E CA 1.572 57.997 56.400 0.041 0.000 0.832 190 E CB -0.287 29.423 29.700 0.017 0.000 0.756 190 E HN 0.425 nan 8.360 nan 0.000 0.491 191 D N 0.827 121.254 120.400 0.045 0.000 2.277 191 D HA -0.046 4.594 4.640 0.000 0.000 0.208 191 D C 1.822 178.175 176.300 0.087 0.000 0.962 191 D CA 1.404 55.430 54.000 0.043 0.000 0.865 191 D CB 0.605 41.411 40.800 0.009 0.000 0.939 191 D HN 0.342 nan 8.370 nan 0.000 0.510 192 V N -2.862 117.146 119.914 0.157 0.000 3.432 192 V HA 0.254 4.374 4.120 0.000 0.000 0.298 192 V C 0.154 176.442 176.094 0.323 0.000 1.464 192 V CA -0.664 61.776 62.300 0.232 0.000 1.046 192 V CB -0.693 31.289 31.823 0.265 0.000 0.887 192 V HN -0.120 nan 8.190 nan 0.000 0.441 193 Y N 3.524 123.854 120.300 0.050 0.000 2.304 193 Y HA 0.470 5.020 4.550 0.000 0.000 0.328 193 Y C 1.247 177.026 175.900 -0.200 0.000 1.123 193 Y CA 0.242 58.201 58.100 -0.236 0.000 1.218 193 Y CB 0.868 39.158 38.460 -0.284 0.000 1.207 193 Y HN 0.597 nan 8.280 nan 0.000 0.495 194 T N 4.994 119.057 114.554 -0.819 0.000 2.835 194 T HA -0.126 4.224 4.350 0.000 0.000 0.469 194 T C -1.938 172.599 174.700 -0.272 0.000 0.780 194 T CA 0.153 61.880 62.100 -0.621 0.000 2.422 194 T CB -1.138 67.270 68.868 -0.768 0.000 1.640 194 T HN 0.676 nan 8.240 nan 0.000 0.525 195 P HA 0.001 nan 4.420 nan 0.000 0.225 195 P C 1.697 178.955 177.300 -0.070 0.000 1.148 195 P CA 1.349 64.405 63.100 -0.074 0.000 0.779 195 P CB -0.457 31.224 31.700 -0.032 0.000 0.780 196 G N -0.623 108.119 108.800 -0.096 0.000 2.813 196 G HA2 0.114 4.074 3.960 0.000 0.000 0.209 196 G HA3 0.114 4.074 3.960 0.000 0.000 0.209 196 G C 0.633 175.492 174.900 -0.068 0.000 1.150 196 G CA -0.002 45.055 45.100 -0.071 0.000 0.785 196 G HN 0.257 nan 8.290 nan 0.000 0.535 197 I N 1.196 121.714 120.570 -0.088 0.000 2.439 197 I HA 0.268 4.438 4.170 0.000 0.000 0.285 197 I C -0.505 175.592 176.117 -0.034 0.000 1.021 197 I CA -0.548 60.716 61.300 -0.061 0.000 1.091 197 I CB 2.242 40.194 38.000 -0.080 0.000 1.242 197 I HN -0.171 nan 8.210 nan 0.000 0.439 198 S N 3.467 119.161 115.700 -0.010 0.000 2.610 198 S HA 0.582 5.052 4.470 0.000 0.000 0.273 198 S C 1.072 175.688 174.600 0.027 0.000 1.274 198 S CA 0.244 58.448 58.200 0.007 0.000 1.023 198 S CB 1.505 64.709 63.200 0.006 0.000 0.962 198 S HN 1.103 nan 8.310 nan 0.000 0.523 199 G N 1.453 110.277 108.800 0.039 0.000 2.205 199 G HA2 -0.230 3.730 3.960 0.000 0.000 0.261 199 G HA3 -0.230 3.730 3.960 0.000 0.000 0.261 199 G C -0.143 174.821 174.900 0.106 0.000 0.980 199 G CA 0.382 45.518 45.100 0.060 0.000 0.632 199 G HN 0.819 nan 8.290 nan 0.000 0.533 200 D N 0.191 120.660 120.400 0.116 0.000 2.549 200 D HA 0.797 5.438 4.640 0.000 0.000 0.270 200 D C 0.441 176.812 176.300 0.118 0.000 1.181 200 D CA 0.146 54.259 54.000 0.189 0.000 1.070 200 D CB 1.224 42.141 40.800 0.196 0.000 1.154 200 D HN 1.135 nan 8.370 nan 0.000 0.602 201 S N -2.022 113.638 115.700 -0.067 0.000 2.615 201 S HA 0.258 4.728 4.470 0.000 0.000 0.268 201 S C 0.154 174.234 174.600 -0.867 0.000 1.146 201 S CA -0.740 57.300 58.200 -0.267 0.000 0.818 201 S CB 0.863 63.973 63.200 -0.150 0.000 1.111 201 S HN 0.363 nan 8.310 nan 0.000 0.465 202 L N 0.771 121.479 121.223 -0.858 0.000 2.068 202 L HA 0.464 4.804 4.340 0.000 0.000 0.204 202 L C 0.801 177.294 176.870 -0.630 0.000 1.076 202 L CA 1.551 55.793 54.840 -0.995 0.000 0.753 202 L CB -0.540 41.104 42.059 -0.691 0.000 0.910 202 L HN 0.762 nan 8.230 nan 0.000 0.439 203 R N -1.744 118.536 120.500 -0.366 0.000 2.836 203 R HA 0.526 4.866 4.340 0.000 0.000 0.269 203 R C -1.178 175.162 176.300 0.067 0.000 1.010 203 R CA -0.532 55.517 56.100 -0.085 0.000 0.930 203 R CB 1.850 32.154 30.300 0.007 0.000 1.218 203 R HN 0.005 nan 8.270 nan 0.000 0.473 204 S N 0.982 116.811 115.700 0.215 0.000 2.532 204 S HA 0.326 4.796 4.470 0.000 0.000 0.299 204 S C 0.523 175.168 174.600 0.074 0.000 1.105 204 S CA -0.633 57.671 58.200 0.175 0.000 1.018 204 S CB 1.296 64.609 63.200 0.189 0.000 1.021 204 S HN 0.663 nan 8.310 nan 0.000 0.483 205 M N 2.929 122.569 119.600 0.068 0.000 2.334 205 M HA 0.012 4.492 4.480 0.000 0.000 0.266 205 M C 2.272 178.417 176.300 -0.258 0.000 1.082 205 M CA 0.992 56.304 55.300 0.021 0.000 1.141 205 M CB -0.346 32.387 32.600 0.222 0.000 1.380 205 M HN 0.796 nan 8.290 nan 0.000 0.440 206 S N -0.528 114.891 115.700 -0.468 0.000 2.406 206 S HA -0.097 4.374 4.470 0.000 0.000 0.228 206 S C 0.667 174.899 174.600 -0.613 0.000 1.020 206 S CA 1.145 58.664 58.200 -1.134 0.000 0.965 206 S CB -0.078 62.567 63.200 -0.926 0.000 0.798 206 S HN 0.423 nan 8.310 nan 0.000 0.488 207 D N 0.819 121.036 120.400 -0.306 0.000 2.668 207 D HA 0.408 5.048 4.640 0.000 0.000 0.247 207 D C -2.543 173.697 176.300 -0.100 0.000 1.268 207 D CA -1.982 51.904 54.000 -0.191 0.000 0.842 207 D CB 1.339 42.032 40.800 -0.177 0.000 1.399 207 D HN -0.083 nan 8.370 nan 0.000 0.530 208 P HA -0.108 nan 4.420 nan 0.000 0.217 208 P C 1.191 178.514 177.300 0.038 0.000 1.148 208 P CA 1.271 64.394 63.100 0.039 0.000 0.828 208 P CB 0.311 32.047 31.700 0.060 0.000 0.783 209 A N -0.006 122.823 122.820 0.015 0.000 2.121 209 A HA -0.188 4.133 4.320 0.000 0.000 0.218 209 A C 2.207 179.750 177.584 -0.067 0.000 1.154 209 A CA 1.385 53.431 52.037 0.015 0.000 0.679 209 A CB -1.160 17.865 19.000 0.042 0.000 0.795 209 A HN 0.181 nan 8.150 nan 0.000 0.458 210 K N -1.264 119.026 120.400 -0.183 0.000 2.160 210 K HA -0.189 4.131 4.320 0.000 0.000 0.206 210 K C 0.168 176.455 176.600 -0.523 0.000 1.047 210 K CA 1.644 57.685 56.287 -0.410 0.000 0.930 210 K CB -0.257 31.889 32.500 -0.591 0.000 0.720 210 K HN 0.532 nan 8.250 nan 0.000 0.450 211 Y N -0.541 119.760 120.300 0.002 0.000 2.720 211 Y HA 0.318 4.868 4.550 0.000 0.000 0.268 211 Y C 0.927 176.830 175.900 0.004 0.000 1.142 211 Y CA -0.217 57.883 58.100 -0.000 0.000 1.193 211 Y CB 1.037 39.485 38.460 -0.019 0.000 1.176 211 Y HN 0.289 nan 8.280 nan 0.000 0.542 212 G N -0.320 108.535 108.800 0.092 0.000 2.179 212 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 212 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 212 G C -0.229 174.718 174.900 0.078 0.000 0.977 212 G CA 0.078 45.222 45.100 0.074 0.000 0.641 212 G HN 0.294 nan 8.290 nan 0.000 0.533 213 D N 1.520 121.978 120.400 0.097 0.000 2.225 213 D HA 0.477 5.117 4.640 0.000 0.000 0.249 213 D C -2.008 174.364 176.300 0.120 0.000 1.052 213 D CA -1.271 52.791 54.000 0.104 0.000 0.909 213 D CB 1.560 42.429 40.800 0.115 0.000 1.186 213 D HN 0.160 nan 8.370 nan 0.000 0.431 214 P HA 0.081 nan 4.420 nan 0.000 0.271 214 P C -0.195 177.228 177.300 0.205 0.000 1.218 214 P CA -0.152 63.054 63.100 0.177 0.000 0.780 214 P CB 0.825 32.634 31.700 0.182 0.000 0.901 215 D N -0.624 119.944 120.400 0.282 0.000 2.513 215 D HA 0.108 4.748 4.640 0.000 0.000 0.222 215 D C 0.004 176.632 176.300 0.547 0.000 1.210 215 D CA 0.080 54.292 54.000 0.353 0.000 0.825 215 D CB -0.232 40.799 40.800 0.385 0.000 1.037 215 D HN 0.395 nan 8.370 nan 0.000 0.506 216 H N -0.669 118.574 119.070 0.288 0.000 3.085 216 H HA 0.052 4.608 4.556 0.000 0.000 0.356 216 H C -0.837 174.602 175.328 0.187 0.000 1.178 216 H CA -0.561 55.597 56.048 0.184 0.000 1.214 216 H CB 1.355 31.047 29.762 -0.116 0.000 1.881 216 H HN -0.169 nan 8.280 nan 0.000 0.538 217 Y N 3.210 123.453 120.300 -0.096 0.000 2.224 217 Y HA -0.272 4.278 4.550 0.000 0.000 0.289 217 Y C 2.530 178.509 175.900 0.132 0.000 1.146 217 Y CA 2.531 60.672 58.100 0.068 0.000 1.182 217 Y CB 0.005 38.477 38.460 0.020 0.000 0.983 217 Y HN 0.616 nan 8.280 nan 0.000 0.524 218 S N -0.357 115.480 115.700 0.227 0.000 2.420 218 S HA -0.219 4.251 4.470 0.000 0.000 0.237 218 S C 1.520 176.137 174.600 0.028 0.000 1.023 218 S CA 1.584 59.851 58.200 0.111 0.000 0.991 218 S CB -0.455 62.815 63.200 0.117 0.000 0.792 218 S HN 0.572 nan 8.310 nan 0.000 0.488 219 K N 1.296 121.743 120.400 0.077 0.000 2.399 219 K HA 0.162 4.482 4.320 0.000 0.000 0.204 219 K C 0.413 177.046 176.600 0.056 0.000 1.023 219 K CA -0.374 55.954 56.287 0.067 0.000 1.127 219 K CB 0.343 32.915 32.500 0.120 0.000 0.856 219 K HN 0.592 nan 8.250 nan 0.000 0.514 220 R N 0.556 121.038 120.500 -0.031 0.000 2.679 220 R HA -0.017 4.323 4.340 0.000 0.000 0.268 220 R C -0.612 175.694 176.300 0.011 0.000 1.044 220 R CA -0.302 55.777 56.100 -0.035 0.000 1.105 220 R CB 0.141 30.287 30.300 -0.257 0.000 0.989 220 R HN -0.066 nan 8.270 nan 0.000 0.447 221 Y N 2.705 122.979 120.300 -0.043 0.000 2.402 221 Y HA 0.058 4.608 4.550 0.000 0.000 0.333 221 Y C 0.651 176.513 175.900 -0.063 0.000 1.076 221 Y CA 0.518 58.599 58.100 -0.033 0.000 1.299 221 Y CB 1.176 39.637 38.460 0.002 0.000 1.197 221 Y HN 0.847 nan 8.280 nan 0.000 0.517 222 T N 1.416 115.538 114.554 -0.719 0.000 3.040 222 T HA 0.387 4.737 4.350 0.000 0.000 0.266 222 T C 0.848 175.148 174.700 -0.667 0.000 1.005 222 T CA 0.116 61.888 62.100 -0.547 0.000 0.906 222 T CB -0.258 68.421 68.868 -0.314 0.000 1.082 222 T HN 0.723 nan 8.240 nan 0.000 0.531 223 G N 1.575 109.616 108.800 -1.265 0.000 2.494 223 G HA2 0.404 4.364 3.960 0.000 0.000 0.270 223 G HA3 0.404 4.364 3.960 0.000 0.000 0.270 223 G C 0.928 175.693 174.900 -0.224 0.000 1.423 223 G CA 0.311 45.034 45.100 -0.627 0.000 1.055 223 G HN 0.375 nan 8.290 nan 0.000 0.536 224 T N -2.974 111.603 114.554 0.037 0.000 3.010 224 T HA 0.235 4.585 4.350 0.000 0.000 0.257 224 T C 0.874 175.667 174.700 0.155 0.000 1.020 224 T CA -0.013 62.135 62.100 0.079 0.000 0.938 224 T CB 0.025 68.916 68.868 0.038 0.000 1.049 224 T HN 0.450 nan 8.240 nan 0.000 0.522 225 Q N 1.605 121.554 119.800 0.249 0.000 2.474 225 Q HA 0.229 4.569 4.340 0.000 0.000 0.256 225 Q C 0.004 176.097 176.000 0.155 0.000 1.048 225 Q CA 0.285 56.189 55.803 0.169 0.000 0.922 225 Q CB 0.143 28.952 28.738 0.119 0.000 1.288 225 Q HN 0.331 nan 8.270 nan 0.000 0.484 226 D N 1.039 121.498 120.400 0.099 0.000 2.708 226 D HA -0.246 4.394 4.640 0.000 0.000 0.236 226 D C -1.090 175.262 176.300 0.088 0.000 1.146 226 D CA 1.182 55.247 54.000 0.109 0.000 0.662 226 D CB -1.695 39.163 40.800 0.098 0.000 1.059 226 D HN 0.870 nan 8.370 nan 0.000 0.428 227 N N -1.215 117.529 118.700 0.074 0.000 2.721 227 N HA -0.175 4.565 4.740 0.000 0.000 0.249 227 N C 0.821 176.342 175.510 0.019 0.000 1.072 227 N CA 1.410 54.477 53.050 0.029 0.000 0.710 227 N CB -1.228 37.238 38.487 -0.034 0.000 0.993 227 N HN 0.904 nan 8.380 nan 0.000 0.547 228 G N -1.592 107.261 108.800 0.089 0.000 2.171 228 G HA2 0.139 4.099 3.960 0.000 0.000 0.238 228 G HA3 0.139 4.099 3.960 0.000 0.000 0.238 228 G C 0.743 175.746 174.900 0.170 0.000 1.039 228 G CA 0.428 45.585 45.100 0.095 0.000 0.759 228 G HN 1.572 nan 8.290 nan 0.000 0.501 229 G N -2.056 106.884 108.800 0.233 0.000 2.289 229 G HA2 -0.001 3.959 3.960 0.000 0.000 0.280 229 G HA3 -0.001 3.959 3.960 0.000 0.000 0.280 229 G C 1.592 176.544 174.900 0.088 0.000 1.089 229 G CA 1.323 46.543 45.100 0.199 0.000 0.939 229 G HN 2.158 nan 8.290 nan 0.000 0.499 230 V N -3.526 116.368 119.914 -0.034 0.000 2.515 230 V HA -0.068 4.052 4.120 0.000 0.000 0.250 230 V C 1.994 178.001 176.094 -0.145 0.000 1.058 230 V CA 2.449 64.644 62.300 -0.175 0.000 1.064 230 V CB -0.631 30.858 31.823 -0.558 0.000 0.675 230 V HN 0.524 nan 8.190 nan 0.000 0.461 231 H N -0.663 118.438 119.070 0.051 0.000 2.539 231 H HA 0.417 4.973 4.556 0.000 0.000 0.267 231 H C 1.757 177.129 175.328 0.073 0.000 0.982 231 H CA 1.001 57.103 56.048 0.091 0.000 1.146 231 H CB 0.130 29.942 29.762 0.084 0.000 1.382 231 H HN 0.435 nan 8.280 nan 0.000 0.577 232 I N -0.326 120.334 120.570 0.150 0.000 2.681 232 I HA -0.092 4.078 4.170 0.000 0.000 0.247 232 I C 1.421 177.632 176.117 0.157 0.000 1.091 232 I CA 0.281 61.647 61.300 0.110 0.000 1.442 232 I CB 0.088 38.097 38.000 0.015 0.000 1.219 232 I HN 0.115 nan 8.210 nan 0.000 0.451 233 N N 1.034 119.850 118.700 0.193 0.000 2.512 233 N HA -0.093 4.647 4.740 0.000 0.000 0.183 233 N C 1.903 177.613 175.510 0.334 0.000 1.073 233 N CA 1.231 54.448 53.050 0.279 0.000 0.911 233 N CB -0.212 38.443 38.487 0.280 0.000 0.964 233 N HN 0.359 nan 8.380 nan 0.000 0.447 234 S N -0.469 115.371 115.700 0.233 0.000 2.419 234 S HA -0.091 4.379 4.470 0.000 0.000 0.235 234 S C 2.137 176.818 174.600 0.135 0.000 1.019 234 S CA 1.158 59.466 58.200 0.180 0.000 0.982 234 S CB -0.892 62.398 63.200 0.150 0.000 0.789 234 S HN 0.311 nan 8.310 nan 0.000 0.490 235 G N 1.857 110.744 108.800 0.145 0.000 2.450 235 G HA2 -0.096 3.864 3.960 0.000 0.000 0.220 235 G HA3 -0.096 3.864 3.960 0.000 0.000 0.220 235 G C 1.334 176.290 174.900 0.092 0.000 1.130 235 G CA 0.967 46.134 45.100 0.112 0.000 0.760 235 G HN 0.605 nan 8.290 nan 0.000 0.557 236 I N 0.641 121.292 120.570 0.135 0.000 2.252 236 I HA -0.119 4.051 4.170 0.000 0.000 0.245 236 I C 2.354 178.448 176.117 -0.038 0.000 1.102 236 I CA 0.562 61.931 61.300 0.115 0.000 1.385 236 I CB -0.097 38.075 38.000 0.286 0.000 1.064 236 I HN 0.066 nan 8.210 nan 0.000 0.414 237 I N 0.614 121.115 120.570 -0.115 0.000 2.406 237 I HA -0.168 4.002 4.170 0.000 0.000 0.249 237 I C 2.128 178.175 176.117 -0.116 0.000 1.122 237 I CA 1.241 62.442 61.300 -0.164 0.000 1.431 237 I CB -1.641 36.258 38.000 -0.168 0.000 1.087 237 I HN 0.266 nan 8.210 nan 0.000 0.424 238 N N 1.441 120.108 118.700 -0.055 0.000 2.120 238 N HA -0.215 4.526 4.740 0.000 0.000 0.188 238 N C 1.842 177.314 175.510 -0.063 0.000 1.024 238 N CA 1.190 54.218 53.050 -0.038 0.000 0.852 238 N CB -0.279 38.224 38.487 0.026 0.000 1.003 238 N HN 0.249 nan 8.380 nan 0.000 0.424 239 K N 1.240 121.592 120.400 -0.080 0.000 2.026 239 K HA 0.048 4.368 4.320 0.000 0.000 0.208 239 K C 1.803 178.308 176.600 -0.157 0.000 1.048 239 K CA 1.371 57.581 56.287 -0.127 0.000 0.929 239 K CB -0.643 31.759 32.500 -0.162 0.000 0.713 239 K HN 0.107 nan 8.250 nan 0.000 0.439 240 A N 0.617 123.307 122.820 -0.217 0.000 1.883 240 A HA -0.130 4.190 4.320 0.000 0.000 0.217 240 A C 2.409 179.814 177.584 -0.297 0.000 1.186 240 A CA 2.338 54.167 52.037 -0.345 0.000 0.624 240 A CB -1.234 17.379 19.000 -0.644 0.000 0.822 240 A HN 0.457 nan 8.150 nan 0.000 0.444 241 A N -1.598 121.066 122.820 -0.259 0.000 1.902 241 A HA -0.114 4.206 4.320 0.000 0.000 0.217 241 A C 2.155 179.588 177.584 -0.251 0.000 1.181 241 A CA 1.714 53.578 52.037 -0.288 0.000 0.623 241 A CB -0.843 17.910 19.000 -0.412 0.000 0.818 241 A HN 0.806 nan 8.150 nan 0.000 0.443 242 Y N 0.523 120.595 120.300 -0.381 0.000 2.181 242 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 242 Y C 1.909 177.477 175.900 -0.553 0.000 1.146 242 Y CA 1.891 59.596 58.100 -0.658 0.000 1.164 242 Y CB -0.304 37.801 38.460 -0.592 0.000 0.982 242 Y HN 0.213 nan 8.280 nan 0.000 0.515 243 L N -0.337 120.646 121.223 -0.402 0.000 2.046 243 L HA -0.227 4.114 4.340 0.000 0.000 0.208 243 L C 2.442 179.103 176.870 -0.348 0.000 1.077 243 L CA 1.427 56.034 54.840 -0.388 0.000 0.747 243 L CB -0.553 41.386 42.059 -0.200 0.000 0.896 243 L HN 0.284 nan 8.230 nan 0.000 0.432 244 I N -1.054 119.358 120.570 -0.264 0.000 2.208 244 I HA -0.325 3.845 4.170 0.000 0.000 0.245 244 I C 2.815 178.811 176.117 -0.202 0.000 1.097 244 I CA 1.432 62.633 61.300 -0.165 0.000 1.363 244 I CB -0.299 37.669 38.000 -0.053 0.000 1.051 244 I HN 0.222 nan 8.210 nan 0.000 0.413 245 S N -0.084 115.441 115.700 -0.293 0.000 2.345 245 S HA -0.143 4.327 4.470 0.000 0.000 0.219 245 S C 1.972 176.355 174.600 -0.361 0.000 1.031 245 S CA 1.175 59.212 58.200 -0.271 0.000 0.984 245 S CB 0.050 63.117 63.200 -0.222 0.000 0.874 245 S HN 0.356 nan 8.310 nan 0.000 0.451 246 Q N 0.130 119.542 119.800 -0.647 0.000 2.391 246 Q HA 0.329 4.669 4.340 0.000 0.000 0.211 246 Q C 1.227 176.946 176.000 -0.468 0.000 0.908 246 Q CA 0.686 56.102 55.803 -0.645 0.000 0.920 246 Q CB 0.029 28.066 28.738 -1.168 0.000 1.056 246 Q HN 0.631 nan 8.270 nan 0.000 0.523 247 G N -0.236 108.299 108.800 -0.442 0.000 2.795 247 G HA2 0.195 4.155 3.960 0.000 0.000 0.664 247 G HA3 0.195 4.155 3.960 0.000 0.000 0.664 247 G C -0.014 174.747 174.900 -0.230 0.000 1.381 247 G CA -0.087 44.854 45.100 -0.265 0.000 0.853 247 G HN 0.723 nan 8.290 nan 0.000 0.545 248 G N -2.270 106.460 108.800 -0.117 0.000 2.361 248 G HA2 0.628 4.588 3.960 0.000 0.000 0.305 248 G HA3 0.628 4.588 3.960 0.000 0.000 0.305 248 G C -0.750 174.148 174.900 -0.003 0.000 1.367 248 G CA 0.524 45.593 45.100 -0.051 0.000 0.951 248 G HN 1.711 nan 8.290 nan 0.000 0.615 249 T N 0.508 115.079 114.554 0.027 0.000 2.772 249 T HA 0.597 4.947 4.350 0.000 0.000 0.288 249 T C -0.919 173.844 174.700 0.104 0.000 0.994 249 T CA -0.185 61.947 62.100 0.053 0.000 0.951 249 T CB 1.116 69.998 68.868 0.025 0.000 0.933 249 T HN 0.777 nan 8.240 nan 0.000 0.447 250 H N 2.101 121.182 119.070 0.018 0.000 2.658 250 H HA 0.344 4.900 4.556 0.000 0.000 0.337 250 H C -0.780 174.629 175.328 0.136 0.000 1.009 250 H CA -1.007 55.051 56.048 0.018 0.000 1.231 250 H CB 0.165 29.973 29.762 0.078 0.000 1.508 250 H HN 0.668 nan 8.280 nan 0.000 0.517 251 Y N 3.221 123.378 120.300 -0.237 0.000 3.108 251 Y HA -0.257 4.293 4.550 0.000 0.000 0.208 251 Y C 1.665 177.524 175.900 -0.068 0.000 1.245 251 Y CA 1.668 59.652 58.100 -0.194 0.000 1.171 251 Y CB -1.512 36.786 38.460 -0.269 0.000 1.331 251 Y HN 1.111 nan 8.280 nan 0.000 0.534 252 G N -2.235 106.598 108.800 0.056 0.000 2.205 252 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 252 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 252 G C -0.036 174.903 174.900 0.065 0.000 0.980 252 G CA 0.020 45.151 45.100 0.052 0.000 0.632 252 G HN 0.660 nan 8.290 nan 0.000 0.533 253 V N 1.603 121.576 119.914 0.098 0.000 2.394 253 V HA 0.628 4.749 4.120 0.000 0.000 0.282 253 V C 0.476 176.617 176.094 0.079 0.000 1.031 253 V CA -0.197 62.159 62.300 0.092 0.000 0.881 253 V CB 1.712 33.608 31.823 0.122 0.000 0.982 253 V HN 0.301 nan 8.190 nan 0.000 0.451 254 S N 3.914 119.642 115.700 0.048 0.000 2.480 254 S HA 0.638 5.108 4.470 0.000 0.000 0.286 254 S C -0.320 174.288 174.600 0.013 0.000 1.180 254 S CA -0.497 57.719 58.200 0.026 0.000 1.075 254 S CB 1.501 64.708 63.200 0.013 0.000 0.996 254 S HN 0.486 nan 8.310 nan 0.000 0.487 255 V N 3.826 123.735 119.914 -0.008 0.000 2.487 255 V HA 0.378 4.498 4.120 0.000 0.000 0.298 255 V C -0.267 175.791 176.094 -0.060 0.000 1.028 255 V CA -0.854 61.427 62.300 -0.032 0.000 0.860 255 V CB 1.756 33.549 31.823 -0.050 0.000 0.991 255 V HN 0.657 nan 8.190 nan 0.000 0.427 256 V N 3.784 123.665 119.914 -0.056 0.000 2.432 256 V HA 0.491 4.611 4.120 0.000 0.000 0.271 256 V C 1.137 177.171 176.094 -0.099 0.000 1.046 256 V CA -0.118 62.139 62.300 -0.071 0.000 0.945 256 V CB 1.219 33.010 31.823 -0.055 0.000 0.992 256 V HN 0.999 nan 8.190 nan 0.000 0.471 257 G N 3.883 112.605 108.800 -0.130 0.000 2.441 257 G HA2 0.399 4.359 3.960 0.000 0.000 0.243 257 G HA3 0.399 4.359 3.960 0.000 0.000 0.243 257 G C 0.620 175.444 174.900 -0.127 0.000 1.281 257 G CA -0.312 44.690 45.100 -0.163 0.000 0.854 257 G HN 0.990 nan 8.290 nan 0.000 0.560 258 I N -0.210 120.285 120.570 -0.125 0.000 4.082 258 I HA 0.541 4.711 4.170 0.000 0.000 0.337 258 I C 0.809 176.867 176.117 -0.098 0.000 1.352 258 I CA 0.045 61.276 61.300 -0.115 0.000 1.097 258 I CB -0.123 37.798 38.000 -0.132 0.000 1.048 258 I HN 0.902 nan 8.210 nan 0.000 0.393 259 G N 1.947 110.688 108.800 -0.098 0.000 2.663 259 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 259 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 259 G C 0.066 174.942 174.900 -0.040 0.000 1.246 259 G CA -0.331 44.726 45.100 -0.071 0.000 0.795 259 G HN 0.278 nan 8.290 nan 0.000 0.627 260 R N -0.026 120.450 120.500 -0.039 0.000 2.092 260 R HA -0.049 4.291 4.340 0.000 0.000 0.231 260 R C 1.977 178.285 176.300 0.013 0.000 1.119 260 R CA 1.757 57.840 56.100 -0.029 0.000 0.970 260 R CB -0.177 30.018 30.300 -0.173 0.000 0.864 260 R HN 0.642 nan 8.270 nan 0.000 0.440 261 D N 0.804 121.216 120.400 0.019 0.000 2.117 261 D HA -0.138 4.503 4.640 0.000 0.000 0.197 261 D C 1.675 178.044 176.300 0.114 0.000 0.987 261 D CA 1.287 55.323 54.000 0.060 0.000 0.829 261 D CB -0.030 40.793 40.800 0.039 0.000 0.961 261 D HN 0.229 nan 8.370 nan 0.000 0.460 262 K N 0.285 120.743 120.400 0.096 0.000 2.097 262 K HA -0.087 4.233 4.320 0.000 0.000 0.205 262 K C 2.157 178.881 176.600 0.207 0.000 1.050 262 K CA 0.195 56.578 56.287 0.161 0.000 0.938 262 K CB -0.145 32.362 32.500 0.012 0.000 0.718 262 K HN 0.016 nan 8.250 nan 0.000 0.442 263 L N 1.102 122.409 121.223 0.140 0.000 1.990 263 L HA -0.141 4.199 4.340 0.000 0.000 0.213 263 L C 2.143 179.162 176.870 0.250 0.000 1.072 263 L CA 2.266 57.207 54.840 0.169 0.000 0.755 263 L CB -1.042 41.043 42.059 0.043 0.000 0.889 263 L HN 0.182 nan 8.230 nan 0.000 0.432 264 G N -0.984 107.942 108.800 0.211 0.000 2.421 264 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 264 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 264 G C 1.713 176.952 174.900 0.565 0.000 1.171 264 G CA 0.935 46.250 45.100 0.358 0.000 0.775 264 G HN 0.427 nan 8.290 nan 0.000 0.543 265 K N -0.282 120.382 120.400 0.440 0.000 2.057 265 K HA 0.046 4.366 4.320 0.000 0.000 0.207 265 K C 2.466 179.309 176.600 0.404 0.000 1.049 265 K CA 0.926 57.463 56.287 0.417 0.000 0.931 265 K CB -0.213 32.468 32.500 0.301 0.000 0.714 265 K HN 0.331 nan 8.250 nan 0.000 0.440 266 I N -0.287 120.521 120.570 0.397 0.000 2.252 266 I HA -0.242 3.928 4.170 0.000 0.000 0.245 266 I C 1.826 178.127 176.117 0.308 0.000 1.102 266 I CA 1.214 62.711 61.300 0.329 0.000 1.385 266 I CB -0.116 38.084 38.000 0.332 0.000 1.064 266 I HN 0.042 nan 8.210 nan 0.000 0.414 267 F N -0.598 119.517 119.950 0.274 0.000 2.325 267 F HA -0.182 4.345 4.527 0.000 0.000 0.299 267 F C 2.349 178.380 175.800 0.384 0.000 1.090 267 F CA 1.148 59.322 58.000 0.291 0.000 1.392 267 F CB -0.565 38.563 39.000 0.214 0.000 1.053 267 F HN 0.026 nan 8.300 nan 0.000 0.521 268 Y N 0.809 121.411 120.300 0.503 0.000 2.181 268 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 268 Y C 2.719 178.673 175.900 0.089 0.000 1.146 268 Y CA 1.828 60.047 58.100 0.199 0.000 1.164 268 Y CB -0.369 38.043 38.460 -0.081 0.000 0.982 268 Y HN -0.075 nan 8.280 nan 0.000 0.515 269 R N 0.143 120.760 120.500 0.195 0.000 2.081 269 R HA -0.145 4.196 4.340 0.000 0.000 0.235 269 R C 2.332 178.626 176.300 -0.010 0.000 1.131 269 R CA 1.305 57.438 56.100 0.055 0.000 0.960 269 R CB -0.531 29.850 30.300 0.134 0.000 0.856 269 R HN 0.418 nan 8.270 nan 0.000 0.436 270 A N 1.023 123.881 122.820 0.063 0.000 1.902 270 A HA -0.157 4.163 4.320 0.000 0.000 0.217 270 A C 2.037 179.622 177.584 0.001 0.000 1.181 270 A CA 1.282 53.363 52.037 0.074 0.000 0.623 270 A CB -0.632 18.329 19.000 -0.065 0.000 0.818 270 A HN 0.398 nan 8.150 nan 0.000 0.443 271 L N 0.451 121.652 121.223 -0.037 0.000 2.046 271 L HA -0.128 4.212 4.340 0.000 0.000 0.208 271 L C 2.522 179.277 176.870 -0.191 0.000 1.077 271 L CA 2.934 57.726 54.840 -0.079 0.000 0.747 271 L CB -0.673 41.340 42.059 -0.076 0.000 0.896 271 L HN 0.539 nan 8.230 nan 0.000 0.432 272 T N -4.994 109.356 114.554 -0.340 0.000 3.057 272 T HA 0.046 4.396 4.350 0.000 0.000 0.254 272 T C 1.593 176.123 174.700 -0.285 0.000 1.094 272 T CA 0.293 62.176 62.100 -0.362 0.000 1.088 272 T CB 0.074 68.608 68.868 -0.556 0.000 0.934 272 T HN 0.339 nan 8.240 nan 0.000 0.497 273 Q N -0.898 118.708 119.800 -0.325 0.000 2.369 273 Q HA 0.280 4.620 4.340 0.000 0.000 0.254 273 Q C 0.592 176.272 176.000 -0.533 0.000 0.858 273 Q CA 0.613 56.104 55.803 -0.520 0.000 0.961 273 Q CB 0.475 28.706 28.738 -0.845 0.000 1.119 273 Q HN 0.627 nan 8.270 nan 0.000 0.538 274 Y N -0.542 119.714 120.300 -0.074 0.000 2.441 274 Y HA 0.303 4.853 4.550 0.000 0.000 0.266 274 Y C 0.767 176.634 175.900 -0.056 0.000 1.093 274 Y CA -0.416 57.646 58.100 -0.063 0.000 1.246 274 Y CB 0.868 39.284 38.460 -0.073 0.000 1.262 274 Y HN -0.129 nan 8.280 nan 0.000 0.518 275 L N 1.295 122.565 121.223 0.078 0.000 2.436 275 L HA 0.366 4.706 4.340 0.000 0.000 0.265 275 L C 0.655 177.542 176.870 0.029 0.000 1.168 275 L CA -0.196 54.673 54.840 0.049 0.000 0.815 275 L CB 0.943 43.027 42.059 0.041 0.000 1.109 275 L HN 0.133 nan 8.230 nan 0.000 0.462 276 T N -1.860 112.714 114.554 0.034 0.000 2.926 276 T HA 0.406 4.756 4.350 0.000 0.000 0.289 276 T C -2.196 172.525 174.700 0.034 0.000 1.054 276 T CA -1.985 60.131 62.100 0.026 0.000 1.015 276 T CB 1.934 70.816 68.868 0.023 0.000 1.167 276 T HN 0.229 nan 8.240 nan 0.000 0.526 277 P HA -0.079 nan 4.420 nan 0.000 0.217 277 P C 1.146 178.474 177.300 0.048 0.000 1.148 277 P CA 1.475 64.598 63.100 0.038 0.000 0.834 277 P CB -0.105 31.611 31.700 0.025 0.000 0.783 278 T N -6.050 108.528 114.554 0.040 0.000 3.215 278 T HA 0.269 4.619 4.350 0.000 0.000 0.271 278 T C 0.483 175.212 174.700 0.047 0.000 1.012 278 T CA -0.415 61.710 62.100 0.041 0.000 0.899 278 T CB -0.631 68.253 68.868 0.027 0.000 1.089 278 T HN -0.195 nan 8.240 nan 0.000 0.552 279 S N 3.915 119.650 115.700 0.058 0.000 2.552 279 S HA 0.278 4.748 4.470 0.000 0.000 0.289 279 S C 0.626 175.286 174.600 0.100 0.000 1.304 279 S CA -0.497 57.743 58.200 0.066 0.000 1.063 279 S CB 0.119 63.359 63.200 0.068 0.000 0.848 279 S HN 0.874 nan 8.310 nan 0.000 0.499 280 N N 1.063 119.821 118.700 0.096 0.000 2.671 280 N HA 0.397 5.137 4.740 0.000 0.000 0.303 280 N C 0.392 176.063 175.510 0.269 0.000 1.277 280 N CA -0.890 52.250 53.050 0.150 0.000 0.933 280 N CB -0.239 38.286 38.487 0.064 0.000 1.190 280 N HN 0.275 nan 8.380 nan 0.000 0.600 281 F N -0.501 119.469 119.950 0.032 0.000 2.126 281 F HA -0.102 4.425 4.527 0.000 0.000 0.299 281 F C 2.689 178.428 175.800 -0.101 0.000 1.096 281 F CA 1.173 59.182 58.000 0.015 0.000 1.255 281 F CB -1.151 37.868 39.000 0.031 0.000 0.997 281 F HN 0.609 nan 8.300 nan 0.000 0.479 282 S N -0.672 115.065 115.700 0.062 0.000 2.383 282 S HA -0.186 4.284 4.470 0.000 0.000 0.227 282 S C 1.915 176.444 174.600 -0.119 0.000 1.026 282 S CA 1.190 59.339 58.200 -0.085 0.000 0.981 282 S CB -0.181 62.969 63.200 -0.083 0.000 0.818 282 S HN 0.500 nan 8.310 nan 0.000 0.472 283 Q N 0.010 119.778 119.800 -0.054 0.000 2.172 283 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 283 Q C 2.138 178.067 176.000 -0.118 0.000 0.964 283 Q CA 1.141 56.899 55.803 -0.076 0.000 0.855 283 Q CB -0.258 28.466 28.738 -0.024 0.000 0.918 283 Q HN 0.513 nan 8.270 nan 0.000 0.444 284 L N 1.049 122.219 121.223 -0.089 0.000 2.083 284 L HA -0.187 4.153 4.340 0.000 0.000 0.209 284 L C 2.329 178.966 176.870 -0.389 0.000 1.083 284 L CA 1.755 56.507 54.840 -0.146 0.000 0.752 284 L CB -0.359 41.683 42.059 -0.028 0.000 0.899 284 L HN 0.049 nan 8.230 nan 0.000 0.433 285 R N -0.314 119.820 120.500 -0.610 0.000 2.073 285 R HA -0.170 4.171 4.340 0.000 0.000 0.234 285 R C 2.170 178.126 176.300 -0.574 0.000 1.134 285 R CA 1.499 56.961 56.100 -1.062 0.000 0.952 285 R CB -0.495 29.215 30.300 -0.983 0.000 0.850 285 R HN 0.506 nan 8.270 nan 0.000 0.433 286 A N 0.879 123.474 122.820 -0.375 0.000 1.908 286 A HA -0.145 4.175 4.320 0.000 0.000 0.218 286 A C 2.399 179.800 177.584 -0.306 0.000 1.181 286 A CA 1.878 53.746 52.037 -0.282 0.000 0.627 286 A CB -0.863 18.009 19.000 -0.214 0.000 0.818 286 A HN 0.579 nan 8.150 nan 0.000 0.445 287 A N -0.418 122.229 122.820 -0.288 0.000 1.933 287 A HA 0.190 4.510 4.320 0.000 0.000 0.218 287 A C 2.465 179.897 177.584 -0.252 0.000 1.175 287 A CA 2.037 53.907 52.037 -0.278 0.000 0.628 287 A CB -0.871 18.060 19.000 -0.115 0.000 0.814 287 A HN 1.042 nan 8.150 nan 0.000 0.444 288 A N -0.707 121.943 122.820 -0.284 0.000 1.929 288 A HA 0.098 4.419 4.320 0.000 0.000 0.216 288 A C 2.195 179.704 177.584 -0.125 0.000 1.176 288 A CA 1.526 53.422 52.037 -0.235 0.000 0.628 288 A CB -0.750 18.102 19.000 -0.246 0.000 0.816 288 A HN 0.336 nan 8.150 nan 0.000 0.444 289 V N -0.037 119.776 119.914 -0.169 0.000 2.358 289 V HA -0.263 3.857 4.120 0.000 0.000 0.246 289 V C 2.742 178.770 176.094 -0.110 0.000 1.047 289 V CA 2.317 64.555 62.300 -0.104 0.000 1.035 289 V CB -0.706 31.041 31.823 -0.127 0.000 0.658 289 V HN 0.700 nan 8.190 nan 0.000 0.452 290 Q N 0.435 120.107 119.800 -0.215 0.000 2.124 290 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 290 Q C 2.275 178.195 176.000 -0.134 0.000 0.977 290 Q CA 2.227 57.871 55.803 -0.266 0.000 0.850 290 Q CB -0.426 27.950 28.738 -0.604 0.000 0.901 290 Q HN 0.613 nan 8.270 nan 0.000 0.429 291 S N 0.010 115.674 115.700 -0.060 0.000 2.368 291 S HA -0.088 4.382 4.470 0.000 0.000 0.224 291 S C 1.924 176.569 174.600 0.076 0.000 1.029 291 S CA 0.945 59.209 58.200 0.108 0.000 0.988 291 S CB -0.572 62.707 63.200 0.132 0.000 0.838 291 S HN 0.604 nan 8.310 nan 0.000 0.462 292 A N 1.387 124.264 122.820 0.095 0.000 1.902 292 A HA -0.101 4.219 4.320 0.000 0.000 0.217 292 A C 2.316 179.991 177.584 0.151 0.000 1.181 292 A CA 1.990 54.152 52.037 0.208 0.000 0.623 292 A CB -1.336 17.794 19.000 0.217 0.000 0.818 292 A HN 0.465 nan 8.150 nan 0.000 0.443 293 T N 0.406 115.000 114.554 0.066 0.000 2.652 293 T HA -0.156 4.194 4.350 0.000 0.000 0.267 293 T C 1.557 176.266 174.700 0.015 0.000 1.039 293 T CA 1.644 63.768 62.100 0.040 0.000 1.153 293 T CB -0.530 68.337 68.868 -0.002 0.000 0.863 293 T HN 0.473 nan 8.240 nan 0.000 0.428 294 D N 1.043 121.446 120.400 0.005 0.000 2.149 294 D HA -0.080 4.560 4.640 0.000 0.000 0.194 294 D C 2.024 178.272 176.300 -0.088 0.000 1.001 294 D CA 1.037 55.034 54.000 -0.005 0.000 0.849 294 D CB -0.347 40.485 40.800 0.053 0.000 0.939 294 D HN 0.340 nan 8.370 nan 0.000 0.449 295 L N -1.653 119.446 121.223 -0.206 0.000 2.202 295 L HA -0.047 4.293 4.340 0.000 0.000 0.205 295 L C 1.312 177.814 176.870 -0.613 0.000 1.083 295 L CA 0.695 55.212 54.840 -0.540 0.000 0.790 295 L CB 0.015 41.496 42.059 -0.965 0.000 0.942 295 L HN 0.055 nan 8.230 nan 0.000 0.452 296 Y N -0.710 119.612 120.300 0.037 0.000 2.499 296 Y HA 0.487 5.038 4.550 0.000 0.000 0.253 296 Y C 0.995 176.907 175.900 0.020 0.000 1.105 296 Y CA -0.203 57.914 58.100 0.028 0.000 1.240 296 Y CB 0.552 39.030 38.460 0.030 0.000 1.289 296 Y HN 0.061 nan 8.280 nan 0.000 0.534 297 G N 0.525 109.395 108.800 0.117 0.000 2.719 297 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 297 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 297 G C 0.694 175.637 174.900 0.072 0.000 1.201 297 G CA -0.131 45.014 45.100 0.075 0.000 0.768 297 G HN 0.414 nan 8.290 nan 0.000 0.629 298 S N -0.969 114.755 115.700 0.041 0.000 2.447 298 S HA -0.029 4.441 4.470 0.000 0.000 0.233 298 S C 1.986 176.603 174.600 0.027 0.000 1.006 298 S CA 2.225 60.442 58.200 0.027 0.000 0.957 298 S CB -0.144 63.062 63.200 0.010 0.000 0.773 298 S HN 2.251 nan 8.310 nan 0.000 0.507 299 T N 0.233 114.805 114.554 0.030 0.000 3.176 299 T HA 0.345 4.695 4.350 0.000 0.000 0.263 299 T C 0.536 175.253 174.700 0.028 0.000 1.021 299 T CA -0.051 62.064 62.100 0.024 0.000 0.905 299 T CB -0.323 68.555 68.868 0.018 0.000 1.057 299 T HN 0.463 nan 8.240 nan 0.000 0.558 300 S N 0.554 116.280 115.700 0.045 0.000 2.593 300 S HA 0.219 4.690 4.470 0.000 0.000 0.269 300 S C 1.300 175.907 174.600 0.013 0.000 1.334 300 S CA -0.505 57.719 58.200 0.040 0.000 1.015 300 S CB 1.475 64.728 63.200 0.089 0.000 0.912 300 S HN 0.255 nan 8.310 nan 0.000 0.541 301 Q N 0.848 120.639 119.800 -0.015 0.000 2.084 301 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 301 Q C 1.660 177.632 176.000 -0.046 0.000 0.978 301 Q CA 2.196 57.979 55.803 -0.034 0.000 0.844 301 Q CB -0.560 28.146 28.738 -0.054 0.000 0.898 301 Q HN 0.880 nan 8.270 nan 0.000 0.426 302 E N -0.837 119.311 120.200 -0.087 0.000 2.058 302 E HA -0.149 4.201 4.350 0.000 0.000 0.194 302 E C 1.965 178.572 176.600 0.011 0.000 0.997 302 E CA 1.548 57.884 56.400 -0.107 0.000 0.801 302 E CB -0.332 29.183 29.700 -0.308 0.000 0.746 302 E HN 0.200 nan 8.360 nan 0.000 0.450 303 V N 0.804 120.749 119.914 0.052 0.000 2.407 303 V HA -0.272 3.848 4.120 0.000 0.000 0.248 303 V C 2.152 178.272 176.094 0.043 0.000 1.055 303 V CA 1.743 64.081 62.300 0.064 0.000 1.049 303 V CB -0.780 31.079 31.823 0.060 0.000 0.662 303 V HN 0.365 nan 8.190 nan 0.000 0.455 304 A N -0.730 122.105 122.820 0.025 0.000 1.902 304 A HA -0.197 4.123 4.320 0.000 0.000 0.217 304 A C 2.502 180.101 177.584 0.025 0.000 1.181 304 A CA 2.185 54.234 52.037 0.020 0.000 0.623 304 A CB -0.665 18.339 19.000 0.007 0.000 0.818 304 A HN 0.485 nan 8.150 nan 0.000 0.443 305 S N -0.541 115.166 115.700 0.012 0.000 2.382 305 S HA -0.114 4.356 4.470 0.000 0.000 0.228 305 S C 1.905 176.531 174.600 0.044 0.000 1.027 305 S CA 1.334 59.537 58.200 0.006 0.000 0.991 305 S CB -0.387 62.797 63.200 -0.027 0.000 0.823 305 S HN 0.343 nan 8.310 nan 0.000 0.469 306 V N 1.806 121.771 119.914 0.085 0.000 2.295 306 V HA -0.215 3.905 4.120 0.000 0.000 0.246 306 V C 2.268 178.508 176.094 0.243 0.000 1.049 306 V CA 1.696 64.105 62.300 0.181 0.000 1.024 306 V CB -0.524 31.410 31.823 0.185 0.000 0.648 306 V HN 0.420 nan 8.190 nan 0.000 0.447 307 K N -0.675 119.812 120.400 0.146 0.000 2.026 307 K HA -0.190 4.130 4.320 0.000 0.000 0.208 307 K C 2.379 179.059 176.600 0.132 0.000 1.048 307 K CA 1.337 57.702 56.287 0.130 0.000 0.929 307 K CB -0.240 32.296 32.500 0.061 0.000 0.713 307 K HN 0.388 nan 8.250 nan 0.000 0.439 308 Q N 0.160 120.012 119.800 0.085 0.000 2.061 308 Q HA -0.144 4.197 4.340 0.000 0.000 0.204 308 Q C 2.240 178.280 176.000 0.066 0.000 0.984 308 Q CA 1.698 57.541 55.803 0.065 0.000 0.846 308 Q CB -0.353 28.406 28.738 0.035 0.000 0.902 308 Q HN 0.339 nan 8.270 nan 0.000 0.421 309 A N 0.181 123.020 122.820 0.032 0.000 1.883 309 A HA -0.172 4.148 4.320 0.000 0.000 0.217 309 A C 1.944 179.468 177.584 -0.100 0.000 1.186 309 A CA 1.387 53.385 52.037 -0.065 0.000 0.624 309 A CB -0.891 18.014 19.000 -0.157 0.000 0.822 309 A HN 0.287 nan 8.150 nan 0.000 0.444 310 F N 0.434 120.393 119.950 0.016 0.000 2.186 310 F HA -0.125 4.402 4.527 0.000 0.000 0.299 310 F C 2.109 177.905 175.800 -0.007 0.000 1.090 310 F CA 1.562 59.557 58.000 -0.008 0.000 1.307 310 F CB -0.330 38.652 39.000 -0.031 0.000 1.019 310 F HN 0.192 nan 8.300 nan 0.000 0.489 311 D N 0.173 120.679 120.400 0.176 0.000 2.123 311 D HA -0.187 4.453 4.640 0.000 0.000 0.196 311 D C 2.360 178.735 176.300 0.125 0.000 0.992 311 D CA 1.487 55.558 54.000 0.119 0.000 0.833 311 D CB -0.652 40.207 40.800 0.099 0.000 0.954 311 D HN 0.221 nan 8.370 nan 0.000 0.455 312 A N 0.447 123.352 122.820 0.141 0.000 1.978 312 A HA -0.144 4.176 4.320 0.000 0.000 0.220 312 A C 2.169 179.932 177.584 0.298 0.000 1.170 312 A CA 1.893 54.070 52.037 0.233 0.000 0.636 312 A CB -0.482 18.662 19.000 0.239 0.000 0.810 312 A HN 0.266 nan 8.150 nan 0.000 0.448 313 V N -4.185 115.800 119.914 0.118 0.000 3.514 313 V HA 0.563 4.683 4.120 0.000 0.000 0.301 313 V C 1.160 176.956 176.094 -0.497 0.000 1.346 313 V CA 0.522 62.790 62.300 -0.052 0.000 1.156 313 V CB -0.824 31.005 31.823 0.010 0.000 1.029 313 V HN 1.513 nan 8.190 nan 0.000 0.428 314 G N 0.093 108.717 108.800 -0.295 0.000 2.137 314 G HA2 -0.191 3.769 3.960 0.000 0.000 0.237 314 G HA3 -0.191 3.769 3.960 0.000 0.000 0.237 314 G C -0.047 174.788 174.900 -0.107 0.000 1.002 314 G CA 0.079 45.037 45.100 -0.237 0.000 0.702 314 G HN 0.884 nan 8.290 nan 0.000 0.515 315 V N 0.571 120.452 119.914 -0.055 0.000 2.328 315 V HA 0.603 4.723 4.120 0.000 0.000 0.278 315 V C 0.392 176.448 176.094 -0.063 0.000 1.021 315 V CA -0.466 61.767 62.300 -0.111 0.000 0.838 315 V CB 1.426 33.306 31.823 0.094 0.000 0.999 315 V HN 0.279 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.323 120.400 -0.128 0.000 2.780 316 K HA 0.000 4.320 4.320 0.000 0.000 0.191 316 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 316 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543